├── misc ├── duplicate_shell └── CAmolconvert_SMI_to_IK.txt ├── UALIB_Chemical_Structures_REGID.ods ├── StructureData ├── CA_Marvin_processed_sdf │ └── CA_sdf_inchi_intermediate │ │ ├── 1995_Oh_J_UA.837165_substances_CA_marvin19.27.0_temp.inchikey │ │ ├── 2000_Lee_JC_UA.1130327_substances_CA_marvin19.27.0_temp.inchikey │ │ ├── 1995_Oh_J_UA.837165_substances_CA_marvin19.27.0_temp.inchi │ │ ├── 1994_Hu_Z_UA.821644_substances_CA_marvin19.27.0_temp.inchikey │ │ ├── 2000_Lee_JC_UA.1130327_substances_CA_marvin19.27.0_temp.inchi │ │ └── 1994_Hu_Z_UA.821644_substances_CA_marvin19.27.0_temp.inchi ├── raw │ ├── CSV_CA_Marvin_19.27.0 │ │ ├── 1929_Hanna_C_UA.679318_substances_raw.csv │ │ ├── 1995_Zong_K_UA.851312_substances_dative_raw.csv │ │ ├── 2011_Runyon_JW_UA.3566455_substances_corrected_raw.csv │ │ ├── 2009_Hill_LL_UA.2765001_substances_dative_raw.csv │ │ ├── 2009_Iconaru_LI_UA.3258631_substances_dative_raw.csv │ │ ├── 2009_Iconaru_LI_UA.3258631_substances_corrections_raw.csv │ │ ├── 2018_Cassidy_SJ_UA.8051377_substances_dative_raw.csv │ │ ├── 2007_Gurau_G_UA.2195404_substances_dative_raw.csv │ │ ├── 2014_Kelley_MD_UA.4045413_substances_raw.csv │ │ ├── 2012_Dye_GW_UA.3311390_substances_raw.csv │ │ ├── 1960_McKeown_GB_UA.673860_substances_raw.csv │ │ ├── 2018_Cassidy_SJ_UA.8051377_substances_raw.csv │ │ ├── 2007_Gurau_G_UA.2195404_substances_raw.csv │ │ ├── 2005_Tapu_D_UA.1786457_substances_datives_raw.csv │ │ ├── 1984_Muse_DE_UA.8390647_substances_raw.csv │ │ ├── 2005_Tapu_D_UA.1786457_substances_raw.csv │ │ ├── 2009_Brown_WS_UA.2936909_substances_corrections_raw.csv │ │ ├── 2009_Carr_JM_UA.3220539_substances_corrections_raw.csv │ │ ├── 1988_Blazis_VJ_UA.578421_substances_raw.csv │ │ ├── 1984_Waites_WJ_UA.295348_substances_raw.csv │ │ ├── 2011_Runyon_JW_UA.3566455_substances_dative_raw.csv │ │ ├── 2000_Han_M_UA.1130335_substances_raw.csv │ │ ├── 1990_Cragg_PJ_UA.708581_substances_raw.csv │ │ ├── 1999_Paige_MA_UA.1069492_substances_raw.csv │ │ ├── 1999_Collison_RF_UA.1033741_substances_raw.csv │ │ ├── 2003_Western_EC_UA.1632944_substances_raw.csv │ │ ├── 2019_Probasco_MS_UA.8411031_substances_raw.csv │ │ ├── 1998_Zhang_L_UA.975423_substances_raw.csv │ │ ├── 2010_Hough_WL_UA.2951646_substances_raw.csv │ │ └── 1995_Oh_J_UA.837165_substances_raw.csv │ └── CSV_KnowItAll_2018 │ │ ├── 2000_Lee_JC_UA.1130327_KnowItAll_substances_raw.csv │ │ ├── 1995_Zong_K_UA.851312_KnowItAll_substances_raw.csv │ │ ├── 1999_Paige_MA_UA.1069492_KnowItAll_substances_raw.csv │ │ ├── 1994_Hu_Z_UA.821644_substances_KnowItAll_substances_raw.csv │ │ ├── 2011_Cojocaru_OA.3566447_KnowItAll_substances_raw.csv │ │ ├── 2000_Cho_SY_UA.1284604_KnowItAll_substances_raw.csv │ │ ├── 1998_Kim_H_UA.940049_KnowItAll_substances_raw.csv │ │ ├── 1999_Collison_RF_UA.1033741_KnowItAll_substances_raw.csv │ │ ├── 1992_Yan_S_UA.761592_KnowItAll_substances_raw.csv │ │ └── 1995_Liu_J_UA.837909_KnowItAll_substances_raw.csv ├── rdkit_processed_csv │ ├── r_csv_intermediate │ │ ├── 1929_Hanna_C_UA.679318_substances_rdkit2019092.csv │ │ ├── 1995_Zong_K_UA.851312_substances_dative_rdkit2019092.csv │ │ ├── 2009_Hill_LL_UA.2765001_substances_dative_rdkit2019092.csv │ │ ├── 2011_Runyon_JW_UA.3566455_substances_corrected_rdkit2019092.csv │ │ ├── 2009_Iconaru_LI_UA.3258631_substances_dative_rdkit2019092.csv │ │ ├── 2009_Iconaru_LI_UA.3258631_substances_corrections_rdkit2019092.csv │ │ ├── 2018_Cassidy_SJ_UA.8051377_substances_dative_rdkit2019092.csv │ │ ├── 2007_Gurau_G_UA.2195404_substances_dative_rdkit2019092.csv │ │ ├── 2012_Dye_GW_UA.3311390_substances_rdkit2019092.csv │ │ ├── 2014_Kelley_MD_UA.4045413_substances_rdkit2019092.csv │ │ ├── 1960_McKeown_GB_UA.673860_substances_rdkit2019092.csv │ │ ├── 2018_Cassidy_SJ_UA.8051377_substances_rdkit2019092.csv │ │ ├── 2007_Gurau_G_UA.2195404_substances_rdkit2019092.csv │ │ ├── 2005_Tapu_D_UA.1786457_substances_datives_rdkit2019092.csv │ │ ├── 1984_Muse_DE_UA.8390647_substances_rdkit2019092.csv │ │ ├── 2009_Brown_WS_UA.2936909_substances_corrections_rdkit2019092.csv │ │ ├── 2009_Carr_JM_UA.3220539_substances_corrections_rdkit2019092.csv │ │ └── 2005_Tapu_D_UA.1786457_substances_rdkit2019092.csv │ └── r_csv_PubChem_submitted │ │ └── 2009_Iconaru_LI_UA.3258631_substances_corrections_rdkit2019092_PC.csv ├── KnowItAll_processed_csv │ └── k_csv_PubChem_submitted │ │ ├── 2000_Lee_JC_UA.1130327_KnowItAll_substances_forPC.csv │ │ ├── 1995_Zong_K_UA.851312_KnowItAll_substances_forPC.csv │ │ ├── 1999_Paige_MA_UA.1069492_KnowItAll_substances_forPC.csv │ │ ├── 1994_Hu_Z_UA.821644_substances_KnowItAll_substances_forPC.csv │ │ ├── 2011_Cojocaru_OA.3566447_KnowItAll_substances_forPC.csv │ │ ├── 2000_Cho_SY_UA.1284604_KnowItAll_substances_forPC.csv │ │ ├── 1998_Kim_H_UA.940049_KnowItAll_substances_forPC.csv │ │ ├── 1999_Collison_RF_UA.1033741_KnowItAll_substances_forPC.csv │ │ ├── 1992_Yan_S_UA.761592_KnowItAll_substances_forPC.csv │ │ └── 1995_Liu_J_UA.837909_KnowItAll_substances_forPC.csv ├── rdkit_processed_sdf │ ├── r_sdf_PubChem_submitted │ │ ├── 1929_Hanna_C_UA.679318_substances_rdkit2019092.sdf │ │ ├── 2009_Hill_LL_UA.2765001_substances_dative_rdkit2019092_edited.sdf │ │ ├── 1995_Zong_K_UA.851312_substances_dative_rdkit2019092_edited.sdf │ │ ├── 2011_Runyon_JW_UA.3566455_substances_corrected_rdkit2019092.sdf │ │ └── 2009_Iconaru_LI_UA.3258631_substances_dative_rdkit2019092_edited.sdf │ └── r_sdf_intermediate │ │ ├── 2009_Hill_LL_UA.2765001_substances_dative_rdkit2019092.sdf │ │ └── 1995_Zong_K_UA.851312_substances_dative_rdkit2019092.sdf └── x_revoked │ └── revoked REGIDs.sdf ├── old_workflow_UALIB_1-338 └── 1995_Battle_W_UA.849024_substances.sdf ├── .gitattributes ├── LICENSE └── data_analysis └── scripts └── UALIB_Chemical_Structures_Stats.m /misc/duplicate_shell: -------------------------------------------------------------------------------- 1 | # useful shell command for checking duplicates 2 | 3 | $ sort InChIKeys_list.inchikey | uniq --count --repeated 4 | -------------------------------------------------------------------------------- /UALIB_Chemical_Structures_REGID.ods: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/UA-Libraries-Research-Data-Services/UALIB_ChemStructures/master/UALIB_Chemical_Structures_REGID.ods -------------------------------------------------------------------------------- /misc/CAmolconvert_SMI_to_IK.txt: -------------------------------------------------------------------------------- 1 | # ChemAxon Molconvert 19.27.0 shell command for InChIKey calculation 2 | 3 | $ molconvert -g "inchikey:SAbs,AuxNone" input_file.smi -o output_file.inchikey 4 | -------------------------------------------------------------------------------- /StructureData/CA_Marvin_processed_sdf/CA_sdf_inchi_intermediate/1995_Oh_J_UA.837165_substances_CA_marvin19.27.0_temp.inchikey: -------------------------------------------------------------------------------- 1 | InChIKey=HJQNIRIEHNRNON-MPTMCOCISA-N 2 | InChIKey=LJGIYFYZMYUDBA-GKTKNHDMSA-N 3 | -------------------------------------------------------------------------------- /old_workflow_UALIB_1-338/1995_Battle_W_UA.849024_substances.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/UA-Libraries-Research-Data-Services/UALIB_ChemStructures/master/old_workflow_UALIB_1-338/1995_Battle_W_UA.849024_substances.sdf -------------------------------------------------------------------------------- /.gitattributes: -------------------------------------------------------------------------------- 1 | # mark these files as binary 2 | 3 | *.xlsx binary 4 | *.docx binary 5 | *.pdf binary 6 | *.jpg binary 7 | *.png binary 8 | *.ods binary 9 | *.dsf binary 10 | 11 | # do not convert line endings on .sdf files, keep them as unix LF 12 | 13 | *.sdf text eol=lf 14 | -------------------------------------------------------------------------------- /StructureData/CA_Marvin_processed_sdf/CA_sdf_inchi_intermediate/2000_Lee_JC_UA.1130327_substances_CA_marvin19.27.0_temp.inchikey: -------------------------------------------------------------------------------- 1 | InChIKey=AOUKKRXCLZAKAE-CBLJQSSYSA-N 2 | InChIKey=IKHRJKQKLXOEJC-APBUJDDRSA-N 3 | InChIKey=AQGNWQLNNQHXLP-OITMNORJSA-N 4 | InChIKey=BPRDLKXSSKXWGH-FRGNPEFRSA-N 5 | -------------------------------------------------------------------------------- /StructureData/CA_Marvin_processed_sdf/CA_sdf_inchi_intermediate/1995_Oh_J_UA.837165_substances_CA_marvin19.27.0_temp.inchi: -------------------------------------------------------------------------------- 1 | InChI=1S/2C13H15IO2/c2*14-11-6-7-5-8(12(15)16-7)9-1-2-10(11)13(9)3-4-13/h2*1-2,7-11H,3-6H2/t7-,8+,9?,10?,11+;7-,8+,9?,10?,11-/m11/s1 2 | InChI=1S/C13H14O2/c14-12-10-7-9(15-12)3-1-8-2-4-11(10)13(8)5-6-13/h1-4,8-11H,5-7H2/b3-1-/t8?,9-,10-,11?/m0/s1 3 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1929_Hanna_C_UA.679318_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CC(=O)OC(C)=O UALIB-377 Acetic Anhydride Hanna, C. Acetic Anhydride. M.S. Thesis, The University of Alabama, 1929. https://ir.ua.edu/handle/123456789/6419 WFDIJRYMOXRFFG-UHFFFAOYSA-N 3 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1995_Zong_K_UA.851312_substances_dative_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | C[C@@]1(CC(=NO1)C1=CC=CC=C1)B1OCCNCCO1 UALIB-1996 190 Zong, K. The 1,3-dipolar cycloaddition of nitrile oxides to vinylboronic esters and asymmetric approaches. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=851312 AKWQAEITRPURNH-CQSZACIVSA-N 3 | -------------------------------------------------------------------------------- /StructureData/CA_Marvin_processed_sdf/CA_sdf_inchi_intermediate/1994_Hu_Z_UA.821644_substances_CA_marvin19.27.0_temp.inchikey: -------------------------------------------------------------------------------- 1 | CDEXOONVUKTYMM-FYIRIZDNSA-N 2 | XNPJBHWLQAWMEN-JRVGCRSJSA-N 3 | MSROBQXQQZEQGQ-WGMILTDNSA-N 4 | MCMDOYOTAWVHPZ-GPZSTARCSA-N 5 | XKJXMWLVSKBORR-XVUMACRYSA-N 6 | ORQDTRHICVMSFM-XVUMACRYSA-N 7 | KIJHWFVGUOJGRN-ALYZZLRESA-L 8 | LRTKOUYJKVEMEJ-QWZKQTBJSA-N 9 | HZZGBUFFRCXFAW-QZPIEPTDSA-N 10 | RUMGYPYHOMWNOG-HQVYPJBPSA-N 11 | BKIZHBRSPCCGGV-XVUMACRYSA-N 12 | JCDVTKZVUSSTPN-XVUMACRYSA-N 13 | ZUAVKJKVNRMXDH-XVUMACRYSA-N 14 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2011_Runyon_JW_UA.3566455_substances_corrected_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CN1[C+](N(C)C(C)=C1C)[Si-]123OC(C4=C1C=CC=C4)(C(F)(F)F)C(F)(F)F.FC(F)(F)C(O2)(C1=C3C=CC=C1)C(F)(F)F UALIB-1032 37 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 CMFFKOWRDVZAFI-UHFFFAOYSA-N 3 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/1929_Hanna_C_UA.679318_substances_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEY MATCH? 2 | UALIB-377 CC(=O)OC(C)=O Acetic Anhydride Hanna, C. Acetic Anhydride. M.S. Thesis, The University of Alabama, 1929. https://ir.ua.edu/handle/123456789/6419 InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3 WFDIJRYMOXRFFG-UHFFFAOYSA-N WFDIJRYMOXRFFG-UHFFFAOYSA-N CC(=O)OC(C)=O TRUE 3 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2009_Hill_LL_UA.2765001_substances_dative_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | Cl[Pd].[CH2-]C=C.CC(C)(C)CP(C(C)(C)C)C(C)(C)C UALIB-2100 di-t-butylneopentylphosphine allyl palladium (II #0) chloride Hill, L.L. Investigations of cross coupling reactions: synthesis and scope of new neopentyl phosphine ligands and pre-formed palladium catalysts. Ph.D. Thesis, The University of Alabama, 2009. http://library.ua.edu/vwebv/holdingsInfo?bibId=2765001 SEVUZUXTIZLAIJ-UHFFFAOYSA-M 3 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2009_Iconaru_LI_UA.3258631_substances_dative_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(N3C)=[Pd](Cl)Cl UALIB-507 2,4,6,8,9,11-Hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0 (1,5)]-undec-3-ylidene triphenylphosphine palladium (II) dichloride Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/683 RWWKOGGAGGYHLI-UHFFFAOYSA-L 3 | -------------------------------------------------------------------------------- /StructureData/CA_Marvin_processed_sdf/CA_sdf_inchi_intermediate/2000_Lee_JC_UA.1130327_substances_CA_marvin19.27.0_temp.inchi: -------------------------------------------------------------------------------- 1 | InChI=1S/C20H19NO6/c1-23-15-9-5-6-21-19-13(9)14(17(25-3)18(15)26-4)10-7-12-16(24-2)11(22)8-20(10,19)27-12/h5-7,12,16H,8H2,1-4H3/t12-,16-,20-/m1/s1 2 | InChI=1S/C19H17NO5/c1-22-15-11-4-5-20-18-13(11)14(16(23-2)17(15)24-3)12-7-10-6-9(21)8-19(12,18)25-10/h4-5,7,10H,6,8H2,1-3H3/t10-,19+/m0/s1 3 | InChI=1S/C21H23NO7/c1-24-15-10-6-7-22-18-13(10)14(16(25-2)17(15)26-3)11-8-12-19(23)21(27-4,28-5)9-20(11,18)29-12/h6-8,12,19,23H,9H2,1-5H3/t12-,19+,20-/m1/s1 4 | InChI=1S/C19H17NO6/c1-23-15-8-4-5-20-18-12(8)13(16(24-2)17(15)25-3)9-6-11-14(22)10(21)7-19(9,18)26-11/h4-6,11,14,22H,7H2,1-3H3/t11-,14-,19-/m1/s1 5 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/1995_Zong_K_UA.851312_substances_dative_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-1996 C[C@]1(B2OCCNCCO2)CC(C2=CC=CC=C2)=NO1 190 Zong, K. The 1,3-dipolar cycloaddition of nitrile oxides to vinylboronic esters and asymmetric approaches. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=851312 InChI=1S/C14H19BN2O3/c1-14(15-18-9-7-16-8-10-19-15)11-13(17-20-14)12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3/t14-/m1/s1 AKWQAEITRPURNH-CQSZACIVSA-N AKWQAEITRPURNH-CQSZACIVSA-N C[C@@]1(CC(=NO1)C1=CC=CC=C1)B1OCCNCCO1 TRUE 3 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2009_Hill_LL_UA.2765001_substances_dative_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-2100 C=C[CH2-].CC(C)(C)CP(C(C)(C)C)C(C)(C)C.Cl[Pd] di-t-butylneopentylphosphine allyl palladium (II #0) chloride Hill, L.L. Investigations of cross coupling reactions: synthesis and scope of new neopentyl phosphine ligands and pre-formed palladium catalysts. Ph.D. Thesis, The University of Alabama, 2009. http://library.ua.edu/vwebv/holdingsInfo?bibId=2765001 InChI=1S/C13H29P.C3H5.ClH.Pd/c1-11(2,3)10-14(12(4,5)6)13(7,8)9;1-3-2;;/h10H2,1-9H3;3H,1-2H2;1H;/q;-1;;+1/p-1 SEVUZUXTIZLAIJ-UHFFFAOYSA-M SEVUZUXTIZLAIJ-UHFFFAOYSA-M Cl[Pd].[CH2-]C=C.CC(C)(C)CP(C(C)(C)C)C(C)(C)C TRUE 3 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/2000_Lee_JC_UA.1130327_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_SYNONYM,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | C1(C[C@@]2(O[C@](C1)(\C=C/2)[H])[H])=O,UALIB-1363,8-Oxabicyclo[3.2.1]oct-6-en-3-one,"Lee, J.C. Total syntheses of colchicine and tropoloisoquinoline alkaloids. Ph.D. Thesis, The University of Alabama, 2000.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1130327,"InChI=1S/C7H8O2/c8-5-3-6-1-2-7(4-5)9-6/h1-2,6-7H,3-4H2/t6-,7+" 3 | [C@]1([C@@]2(O[C@](CC1=O)(\C=C/2)[H])[H])(O)[H],UALIB-1364,2-Hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-one,"Lee, J.C. Total syntheses of colchicine and tropoloisoquinoline alkaloids. Ph.D. Thesis, The University of Alabama, 2000.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1130327,"InChI=1S/C7H8O3/c8-5-3-4-1-2-6(10-4)7(5)9/h1-2,4,6-7,9H,3H2/t4-,6+,7+/m0/s1" 4 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2011_Runyon_JW_UA.3566455_substances_corrected_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 2 | UALIB-1032 CC1=C(C)N(C)[C+]([Si-]23(OC(C(F)(F)F)(C(F)(F)F)C4=C2C=CC=C4)OC(C(F)(F)F)(C(F)(F)F)C2=C3C=CC=C2)N1C 37 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 InChI=1S/C25H20F12N2O2Si/c1-13-14(2)39(4)19(38(13)3)42(17-11-7-5-9-15(17)20(40-42,22(26,27)28)23(29,30)31)18-12-8-6-10-16(18)21(41-42,24(32,33)34)25(35,36)37/h5-12H,1-4H3 CMFFKOWRDVZAFI-UHFFFAOYSA-N CMFFKOWRDVZAFI-UHFFFAOYSA-N CN1[C+](N(C)C(C)=C1C)[Si-]123OC(C4=C1C=CC=C4)(C(F)(F)F)C(F)(F)F.FC(F)(F)C(O2)(C1=C3C=CC=C1)C(F)(F)F 3 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/2000_Lee_JC_UA.1130327_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | C1(C[C@@]2(O[C@](C1)(\C=C/2)[H])[H])=O UALIB-1363 8-Oxabicyclo[3.2.1]oct-6-en-3-one 103a (KIA) Lee, J.C. Total syntheses of colchicine and tropoloisoquinoline alkaloids. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130327 DJXYBPVHUSVRLJ-KNVOCYPGSA-N InChI=1S/C7H8O2/c8-5-3-6-1-2-7(4-5)9-6/h1-2,6-7H,3-4H2/t6-,7+ 3 | [C@]1([C@@]2(O[C@](CC1=O)(\C=C/2)[H])[H])(O)[H] UALIB-1364 2-Hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-one 105a (KIA) Lee, J.C. Total syntheses of colchicine and tropoloisoquinoline alkaloids. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130327 IPBIXUHHUFRZTN-UBKIQSJTSA-N InChI=1S/C7H8O3/c8-5-3-4-1-2-6(10-4)7(5)9/h1-2,4,6-7,9H,3H2/t4-,6+,7+/m0/s1 4 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2009_Iconaru_LI_UA.3258631_substances_corrections_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | [Cl-].[Cl-].[Cl-].[Cl-].[H][C+]1N(C)C2([H])N(C)C(=[Hg++]=C3N(C)C4([H])N(C)[C+]([H])N(C)C4([H])N3C)N(C)C2([H])N1C UALIB-506 Bis-{1,3,4,6-Tetramethyl-5-oxo-octahydroimidazo[4,5-d]imidazolin-5-ylium-2-ylidene} mercury tetrachloride Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/683 LKEPTJWVLLAVFM-UHFFFAOYSA-J 3 | [Cl-].[Cl-].CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(=[Hg++]=C1N(C)C24N(C)C(=O)N(C)C2(N(C)C(=O)N4C)N1C)N3C UALIB-508 Bis(2,4,6,8,9,11-hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0 (1,5)]-undecan-3-ylidene) mercury dichloride Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/683 CUKBAUSEIPUCSS-UHFFFAOYSA-L 4 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2018_Cassidy_SJ_UA.8051377_substances_dative_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | COCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(OC)=CC=C1 UALIB-967 BMMP-BF Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 CJWIYOZNUSWGKR-UHFFFAOYSA-N 3 | CC(C)(C)OCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(OC(C)(C)C)=CC=C1 UALIB-968 BmtBP-BF Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 CEWFUSCHFPTMQB-UHFFFAOYSA-N 4 | CSCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(SC)=CC=C1 UALIB-969 BMTP-BF Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 QZQXJLNKLRKIPE-UHFFFAOYSA-N 5 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2009_Iconaru_LI_UA.3258631_substances_dative_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-507 C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(=[Pd](Cl)Cl)N3C 2,4,6,8,9,11-Hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0 (1,5)]-undec-3-ylidene triphenylphosphine palladium (II) dichloride Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/683 InChI=1S/C18H15P.C11H18N6O2.2ClH.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-7-13(2)11-10(12,14(3)8(18)16(11)5)15(4)9(19)17(11)6;;;/h1-15H;1-6H3;2*1H;/q;;;;+2/p-2 RWWKOGGAGGYHLI-UHFFFAOYSA-L RWWKOGGAGGYHLI-UHFFFAOYSA-L C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(N3C)=[Pd](Cl)Cl TRUE 3 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/1995_Zong_K_UA.851312_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | C1[C@@]2(C([C@]([C@]3([C@@]1(OB(O3)C=C)[H])C)(C2)[H])(C)C)[H],UALIB-1997,"Zong, K. The 1,3-dipolar cycloaddition of nitrile oxides to vinylboronic esters and asymmetric approaches. Ph.D. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=851312,"InChI=1S/C12H19BO2/c1-5-13-14-10-7-8-6-9(11(8,2)3)12(10,4)15-13/h5,8-10H,1,6-7H2,2-4H3/t8-,9-,10-,12+/m1/s1" 3 | C1[C@@]2(C([C@]([C@]3([C@@]1(OB(O3)C1C\C(=N/O1)c1ccccc1)[H])C)(C2)[H])(C)C)[H],UALIB-1998,"Zong, K. The 1,3-dipolar cycloaddition of nitrile oxides to vinylboronic esters and asymmetric approaches. Ph.D. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=851312,"InChI=1S/C19H24BNO3/c1-18(2)13-9-15(18)19(3)16(10-13)22-20(24-19)17-11-14(21-23-17)12-7-5-4-6-8-12/h4-8,13,15-17H,9-11H2,1-3H3/t13-,15-,16-,17?,19+/m1/s1" 4 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/1995_Zong_K_UA.851312_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | C1[C@@]2(C([C@]([C@]3([C@@]1(OB(O3)C=C)[H])C)(C2)[H])(C)C)[H] UALIB-1997 97 Zong, K. The 1,3-dipolar cycloaddition of nitrile oxides to vinylboronic esters and asymmetric approaches. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=851312 POAOFRAFKLHZGL-BFLSOPEQSA-N InChI=1S/C12H19BO2/c1-5-13-14-10-7-8-6-9(11(8,2)3)12(10,4)15-13/h5,8-10H,1,6-7H2,2-4H3/t8-,9-,10-,12+/m1/s1 3 | C1[C@@]2(C([C@]([C@]3([C@@]1(OB(O3)C1C\C(=N/O1)c1ccccc1)[H])C)(C2)[H])(C)C)[H] UALIB-1998 98 Zong, K. The 1,3-dipolar cycloaddition of nitrile oxides to vinylboronic esters and asymmetric approaches. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=851312 PMRHOJYNJWULDE-KUSQIZJISA-N InChI=1S/C19H24BNO3/c1-18(2)13-9-15(18)19(3)16(10-13)22-20(24-19)17-11-14(21-23-17)12-7-5-4-6-8-12/h4-8,13,15-17H,9-11H2,1-3H3/t13-,15-,16-,17?,19+/m1/s1 4 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2007_Gurau_G_UA.2195404_substances_dative_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C=CN3CC(O[Ni](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1747 91 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 PQSKTJYCMGCKIZ-UHFFFAOYSA-N 3 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C=CN3CC(O[Pd](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1748 93 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 YNDAZWNVGLKNSC-UHFFFAOYSA-N 4 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C=CN3CC(O[Pt](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1749 94 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 GFTVNMMNZLCTKY-UHFFFAOYSA-N 5 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_PubChem_submitted/2009_Iconaru_LI_UA.3258631_substances_corrections_rdkit2019092_PC.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID,SMILES_RDKIT_2019.09.2,SUBSTANCE_SYNONYM,SUBSTANCE_COMMENT,SUBSTANCE_URL,INCHI_1.05_RDKIT_2019.09.2 2 | UALIB-506,CN1[CH+]N(C)C2C1N(C)C(=[Hg+2]=C1N(C)C3C(N(C)[CH+]N3C)N1C)N2C.[Cl-].[Cl-].[Cl-].[Cl-],"Bis-{1,3,4,6-Tetramethyl-5-oxo-octahydroimidazo[4,5-d]imidazolin-5-ylium-2-ylidene} mercury tetrachloride","Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.",https://ir.ua.edu/handle/123456789/683,"InChI=1S/2C8H15N4.4ClH.Hg/c2*1-9-5-10(2)8-7(9)11(3)6-12(8)4;;;;;/h2*5,7-8H,1-4H3;4*1H;/q2*+1;;;;;+2/p-4" 3 | UALIB-508,CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(=[Hg+2]=C1N(C)C24N(C)C(=O)N(C)C2(N(C)C(=O)N4C)N1C)N3C.[Cl-].[Cl-],"Bis(2,4,6,8,9,11-hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0 (1,5)]-undecan-3-ylidene) mercury dichloride","Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.",https://ir.ua.edu/handle/123456789/683,"InChI=1S/2C11H18N6O2.2ClH.Hg/c2*1-12-7-13(2)11-10(12,14(3)8(18)16(11)5)15(4)9(19)17(11)6;;;/h2*1-6H3;2*1H;/q;;;;+2/p-2" 4 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/1999_Paige_MA_UA.1069492_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | C1(C[C@]2([C@]([C@@]([C@@]1(O2)C)(CBr)[H])(C(OC)=O)[H])C)=O,UALIB-1531,"Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492,"InChI=1S/C11H15BrO4/c1-10-4-7(13)11(2,16-10)6(5-12)8(10)9(14)15-3/h6,8H,4-5H2,1-3H3/t6-,8+,10-,11-/m0/s1" 3 | C1C([C@@]2([C@]([C@@]([C@]1(O2)C)(C(OC)=O)[H])(CI)[H])C)=O,UALIB-1532,"Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492,"InChI=1S/C11H15IO4/c1-10-4-7(13)11(2,16-10)6(5-12)8(10)9(14)15-3/h6,8H,4-5H2,1-3H3/t6-,8+,10-,11-/m0/s1" 4 | C1C([C@@]2([C@]([C@@]([C@]1(O2)C)(C(OCC)=O)[H])(C)[H])C)=O,UALIB-1533,"Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492,"InChI=1S/C12H18O4/c1-5-15-10(14)9-7(2)12(4)8(13)6-11(9,3)16-12/h7,9H,5-6H2,1-4H3/t7-,9+,11-,12-/m0/s1" 5 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_sdf/r_sdf_PubChem_submitted/1929_Hanna_C_UA.679318_substances_rdkit2019092.sdf: -------------------------------------------------------------------------------- 1 | 2 | RDKit 2D 3 | 4 | 7 6 0 0 0 0 0 0 0 0999 V2000 5 | 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 | 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 | 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 | 1 2 1 0 13 | 2 3 2 0 14 | 2 4 1 0 15 | 4 5 1 0 16 | 5 6 1 0 17 | 5 7 2 0 18 | M END 19 | > (1) 20 | UALIB-377 21 | 22 | > (1) 23 | CC(=O)OC(C)=O 24 | 25 | > (1) 26 | InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3 27 | 28 | > (1) 29 | Acetic Anhydride 30 | 31 | > (1) 32 | Hanna, C. Acetic Anhydride. M.S. Thesis, The University of Alabama, 1929. 33 | 34 | > (1) 35 | https://ir.ua.edu/handle/123456789/6419 36 | 37 | $$$$ 38 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/1999_Paige_MA_UA.1069492_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | C1(C[C@]2([C@]([C@@]([C@@]1(O2)C)(CBr)[H])(C(OC)=O)[H])C)=O UALIB-1531 9a Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 FPHIVQKTQOFRIF-MUDVNKCMSA-N InChI=1S/C11H15BrO4/c1-10-4-7(13)11(2,16-10)6(5-12)8(10)9(14)15-3/h6,8H,4-5H2,1-3H3/t6-,8+,10-,11-/m0/s1 3 | C1C([C@@]2([C@]([C@@]([C@]1(O2)C)(C(OC)=O)[H])(CI)[H])C)=O UALIB-1532 9b Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 TWMXVIDOZRATMJ-MUDVNKCMSA-N InChI=1S/C11H15IO4/c1-10-4-7(13)11(2,16-10)6(5-12)8(10)9(14)15-3/h6,8H,4-5H2,1-3H3/t6-,8+,10-,11-/m0/s1 4 | C1C([C@@]2([C@]([C@@]([C@]1(O2)C)(C(OCC)=O)[H])(C)[H])C)=O UALIB-1533 53 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 RSBYKLJLNRLHRX-HSDOENETSA-N InChI=1S/C12H18O4/c1-5-15-10(14)9-7(2)12(4)8(13)6-11(9,3)16-12/h7,9H,5-6H2,1-4H3/t7-,9+,11-,12-/m0/s1 5 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | BSD 2-Clause License 2 | 3 | Copyright (c) 2020, Vincent F. Scalfani 4 | All rights reserved. 5 | 6 | Redistribution and use in source and binary forms, with or without 7 | modification, are permitted provided that the following conditions are met: 8 | 9 | 1. Redistributions of source code must retain the above copyright notice, this 10 | list of conditions and the following disclaimer. 11 | 12 | 2. Redistributions in binary form must reproduce the above copyright notice, 13 | this list of conditions and the following disclaimer in the documentation 14 | and/or other materials provided with the distribution. 15 | 16 | THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 17 | AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 18 | IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE 19 | DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE 20 | FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL 21 | DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 22 | SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER 23 | CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, 24 | OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 25 | OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 26 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/1994_Hu_Z_UA.821644_substances_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | [C@]12(\C=C/[C@]([C@]3([C@@]2(C(N(C3=S)C)=O)[H])[H])(CC1)OC)[H],UALIB-1841,"Hu, Z. Part 1, Thiophene derived annulenes; Part 2, Synthesis and Diels-Alder reactions of monothiono-n-nethylmaleimide. Ph.D. Thesis, The University of Alabama, 1994.",http://library.ua.edu/vwebv/holdingsInfo?bibId=821644,"InChI=1S/C12H15NO2S/c1-13-10(14)8-7-3-5-12(15-2,6-4-7)9(8)11(13)16/h3,5,7-9H,4,6H2,1-2H3/t7-,8-,9+,12-/m1/s1" 3 | [C@]12(\C=C/[C@]([C@]3([C@@]2(C(N(C3=S)C)=O)[H])[H])(CC1)[H])OC,UALIB-1842,"Hu, Z. Part 1, Thiophene derived annulenes; Part 2, Synthesis and Diels-Alder reactions of monothiono-n-nethylmaleimide. Ph.D. Thesis, The University of Alabama, 1994.",http://library.ua.edu/vwebv/holdingsInfo?bibId=821644,"InChI=1S/C12H15NO2S/c1-13-10(14)9-8(11(13)16)7-3-5-12(9,15-2)6-4-7/h3,5,7-9H,4,6H2,1-2H3/t7-,8-,9+,12-/m0/s1" 4 | [C@]12(\C=C/[C@]([C@]3([C@@]2(C(N(C3=O)C)=O)[H])[H])(CC1)OC)[H],UALIB-1843,"Hu, Z. Part 1, Thiophene derived annulenes; Part 2, Synthesis and Diels-Alder reactions of monothiono-n-nethylmaleimide. Ph.D. Thesis, The University of Alabama, 1994.",http://library.ua.edu/vwebv/holdingsInfo?bibId=821644,"InChI=1S/C12H15NO3/c1-13-10(14)8-7-3-5-12(16-2,6-4-7)9(8)11(13)15/h3,5,7-9H,4,6H2,1-2H3/t7-,8-,9+,12-/m1/s1" 5 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2014_Kelley_MD_UA.4045413_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)S(=O)(=O)N1C=CC2=C1C=CC=C2 UALIB-2873 6 Kelley, M.D. Electrochromic and photoelectrochromic switching devices based on aryl amine redox chemistry. Ph.D. Thesis, The University of Alabama, 2014. https://ir.ua.edu/handle/123456789/2163 LRJQGUGTZOZQGZ-UHFFFAOYSA-N 3 | [Na+].COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)S([O-])(=O)=O UALIB-2874 7 Kelley, M.D. Electrochromic and photoelectrochromic switching devices based on aryl amine redox chemistry. Ph.D. Thesis, The University of Alabama, 2014. https://ir.ua.edu/handle/123456789/2163 RKCBDMKGLBLVTQ-UHFFFAOYSA-M 4 | COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)S(=O)(=O)N1C=CC2=C1C=CC=C2 UALIB-2875 10 Kelley, M.D. Electrochromic and photoelectrochromic switching devices based on aryl amine redox chemistry. Ph.D. Thesis, The University of Alabama, 2014. https://ir.ua.edu/handle/123456789/2163 UHILSPZMHHIMBK-UHFFFAOYSA-N 5 | [Na+].COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)S([O-])(=O)=O UALIB-2876 11 Kelley, M.D. Electrochromic and photoelectrochromic switching devices based on aryl amine redox chemistry. Ph.D. Thesis, The University of Alabama, 2014. https://ir.ua.edu/handle/123456789/2163 WBEKQITXEADHCF-UHFFFAOYSA-M 6 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2012_Dye_GW_UA.3311390_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CC1=C2C=C(SCCC3=CC=NC=C3)C(SCCC3=CC=NC=C3)=CC2=C(C)C2=CC(SCCC3=CC=NC=C3)=C(SCCC3=CC=NC=C3)C=C12 UALIB-2877 9,10-dimethyl-2,3,6,7-tetra(((4-pyridinyl)ethyl)thio)-anthracene Dye, G.W. Synthesis and characterization of semiconductors via two routes: coordination frameworks and metal organic frameworks. M.S. Thesis, The University of Alabama, 2012. https://ir.ua.edu/handle/123456789/1384 GHDPOZMVFXTJPX-UHFFFAOYSA-N 3 | F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.CC1=C2C=C(SCCC3=CC=[N+](C)C=C3)C(SCCC3=CC=[N+](C)C=C3)=CC2=C(C)C2=CC(SCCC3=CC=[N+](C)C=C3)=C(SCCC3=CC=[N+](C)C=C3)C=C12 UALIB-2878 9,10-dimethyl-2,3,6,7-tetra(((1-methyl-4-pyridin-1-iumyl)ethyl)thio)-anthracene tetra(tetrafluoroborate) Dye, G.W. Synthesis and characterization of semiconductors via two routes: coordination frameworks and metal organic frameworks. M.S. Thesis, The University of Alabama, 2012. https://ir.ua.edu/handle/123456789/1384 VBSFUUONAWCUSX-UHFFFAOYSA-N 4 | CC(C)(C)[Se]C1=C([Se]C(C)(C)C)C([Se]C(C)(C)C)=C([Se]C(C)(C)C)C([Se]C(C)(C)C)=C1[Se]C(C)(C)C UALIB-2879 Hexakis(tert-butylseleno)benzene Dye, G.W. Synthesis and characterization of semiconductors via two routes: coordination frameworks and metal organic frameworks. M.S. Thesis, The University of Alabama, 2012. https://ir.ua.edu/handle/123456789/1384 DPAQWIMTBHARAM-UHFFFAOYSA-N 5 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/1994_Hu_Z_UA.821644_substances_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | [C@]12(\C=C/[C@]([C@]3([C@@]2(C(N(C3=S)C)=O)[H])[H])(CC1)OC)[H] UALIB-1841 15 (part 2) Hu, Z. Part 1, Thiophene derived annulenes; Part 2, Synthesis and Diels-Alder reactions of monothiono-n-nethylmaleimide. Ph.D. Thesis, The University of Alabama, 1994. http://library.ua.edu/vwebv/holdingsInfo?bibId=821644 SUDBCTIKQDWVAF-KZFFXBSXSA-N InChI=1S/C12H15NO2S/c1-13-10(14)8-7-3-5-12(15-2,6-4-7)9(8)11(13)16/h3,5,7-9H,4,6H2,1-2H3/t7-,8-,9+,12-/m1/s1 3 | [C@]12(\C=C/[C@]([C@]3([C@@]2(C(N(C3=S)C)=O)[H])[H])(CC1)[H])OC UALIB-1842 16 (part 2) Hu, Z. Part 1, Thiophene derived annulenes; Part 2, Synthesis and Diels-Alder reactions of monothiono-n-nethylmaleimide. Ph.D. Thesis, The University of Alabama, 1994. http://library.ua.edu/vwebv/holdingsInfo?bibId=821644 UOAZWJOYYYJXQE-UOKLYIGXSA-N InChI=1S/C12H15NO2S/c1-13-10(14)9-8(11(13)16)7-3-5-12(9,15-2)6-4-7/h3,5,7-9H,4,6H2,1-2H3/t7-,8-,9+,12-/m0/s1 4 | [C@]12(\C=C/[C@]([C@]3([C@@]2(C(N(C3=O)C)=O)[H])[H])(CC1)OC)[H] UALIB-1843 17 (part 2) Hu, Z. Part 1, Thiophene derived annulenes; Part 2, Synthesis and Diels-Alder reactions of monothiono-n-nethylmaleimide. Ph.D. Thesis, The University of Alabama, 1994. http://library.ua.edu/vwebv/holdingsInfo?bibId=821644 LTUQQPYPMXSQJV-KZFFXBSXSA-N InChI=1S/C12H15NO3/c1-13-10(14)8-7-3-5-12(16-2,6-4-7)9(8)11(13)15/h3,5,7-9H,4,6H2,1-2H3/t7-,8-,9+,12-/m1/s1 5 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2009_Iconaru_LI_UA.3258631_substances_corrections_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-506 CN1[CH+]N(C)C2C1N(C)C(=[Hg+2]=C1N(C)C3C(N(C)[CH+]N3C)N1C)N2C.[Cl-].[Cl-].[Cl-].[Cl-] Bis-{1,3,4,6-Tetramethyl-5-oxo-octahydroimidazo[4,5-d]imidazolin-5-ylium-2-ylidene} mercury tetrachloride Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/683 InChI=1S/2C8H15N4.4ClH.Hg/c2*1-9-5-10(2)8-7(9)11(3)6-12(8)4;;;;;/h2*5,7-8H,1-4H3;4*1H;/q2*+1;;;;;+2/p-4 LKEPTJWVLLAVFM-UHFFFAOYSA-J LKEPTJWVLLAVFM-UHFFFAOYSA-J [Cl-].[Cl-].[Cl-].[Cl-].[H][C+]1N(C)C2([H])N(C)C(=[Hg++]=C3N(C)C4([H])N(C)[C+]([H])N(C)C4([H])N3C)N(C)C2([H])N1C TRUE 3 | UALIB-508 CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(=[Hg+2]=C1N(C)C24N(C)C(=O)N(C)C2(N(C)C(=O)N4C)N1C)N3C.[Cl-].[Cl-] Bis(2,4,6,8,9,11-hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0 (1,5)]-undecan-3-ylidene) mercury dichloride Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/683 InChI=1S/2C11H18N6O2.2ClH.Hg/c2*1-12-7-13(2)11-10(12,14(3)8(18)16(11)5)15(4)9(19)17(11)6;;;/h2*1-6H3;2*1H;/q;;;;+2/p-2 CUKBAUSEIPUCSS-UHFFFAOYSA-L CUKBAUSEIPUCSS-UHFFFAOYSA-L [Cl-].[Cl-].CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(=[Hg++]=C1N(C)C24N(C)C(=O)N(C)C2(N(C)C(=O)N4C)N1C)N3C TRUE 4 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2018_Cassidy_SJ_UA.8051377_substances_dative_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-967 COCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(OC)=CC=C1 BMMP-BF Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C21H19BO2/c1-23-14-15-8-7-13-20(24-2)21(15)22-18-11-5-3-9-16(18)17-10-4-6-12-19(17)22/h3-13H,14H2,1-2H3 CJWIYOZNUSWGKR-UHFFFAOYSA-N CJWIYOZNUSWGKR-UHFFFAOYSA-N COCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(OC)=CC=C1 TRUE 3 | UALIB-968 CC(C)(C)OCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(OC(C)(C)C)=CC=C1 BmtBP-BF Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C27H31BO2/c1-26(2,3)29-18-19-12-11-17-24(30-27(4,5)6)25(19)28-22-15-9-7-13-20(22)21-14-8-10-16-23(21)28/h7-17H,18H2,1-6H3 CEWFUSCHFPTMQB-UHFFFAOYSA-N CEWFUSCHFPTMQB-UHFFFAOYSA-N CC(C)(C)OCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(OC(C)(C)C)=CC=C1 TRUE 4 | UALIB-969 CSCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(SC)=CC=C1 BMTP-BF Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C21H19BS2/c1-23-14-15-8-7-13-20(24-2)21(15)22-18-11-5-3-9-16(18)17-10-4-6-12-19(17)22/h3-13H,14H2,1-2H3 QZQXJLNKLRKIPE-UHFFFAOYSA-N QZQXJLNKLRKIPE-UHFFFAOYSA-N CSCC1=C(B2C3=CC=CC=C3C3=C2C=CC=C3)C(SC)=CC=C1 TRUE 5 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/2011_Cojocaru_OA.3566447_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | C1=2[C@]3(\C=C/[C@@](C2N(C(N1C)=S)C)(C3)c1ccc(cc1)Cl)c1ccc(cc1)Cl,UALIB-2902,"Cojocaru, O.A. Synthesis and chemistry of 4,5-functionalized imidazoles. Ph.D. Thesis, The University of Alabama, 2011.",https://ir.ua.edu/handle/123456789/1088,"InChI=1S/C22H18Cl2N2S/c1-25-18-19(26(2)20(25)27)22(15-5-9-17(24)10-6-15)12-11-21(18,13-22)14-3-7-16(23)8-4-14/h3-12H,13H2,1-2H3/t21-,22+" 3 | C1=2[C@]3(C(=C([C@@](C2N(C(N1C)=S)C)(C3)c1ccc(cc1)Cl)C(F)(F)F)C(F)(F)F)c1ccc(cc1)Cl,UALIB-2903,"Cojocaru, O.A. Synthesis and chemistry of 4,5-functionalized imidazoles. Ph.D. Thesis, The University of Alabama, 2011.",https://ir.ua.edu/handle/123456789/1088,"InChI=1S/C24H16Cl2F6N2S/c1-33-18-19(34(2)20(33)35)22(13-5-9-15(26)10-6-13)11-21(18,12-3-7-14(25)8-4-12)16(23(27,28)29)17(22)24(30,31)32/h3-10H,11H2,1-2H3/t21-,22+" 4 | C1=2[C@]3(C(=C([C@@](C2N(C(N1C)=S)C)(C3)c1ccc(cc1)Cl)OC(=O)C)OC(=O)C)c1ccc(cc1)Cl,UALIB-2904,"Cojocaru, O.A. Synthesis and chemistry of 4,5-functionalized imidazoles. Ph.D. Thesis, The University of Alabama, 2011.",https://ir.ua.edu/handle/123456789/1088,"InChI=1S/C26H22Cl2N2O4S/c1-14(31)33-22-23(34-15(2)32)26(17-7-11-19(28)12-8-17)13-25(22,16-5-9-18(27)10-6-16)20-21(26)30(4)24(35)29(20)3/h5-12H,13H2,1-4H3/t25-,26+" 5 | C1=2[C@]3(C4=C([C@@](C2N(C(N1C)=S)C)(C3)c1ccc(cc1)Cl)C(OC4=O)=O)c1ccc(cc1)Cl,UALIB-2905,"Cojocaru, O.A. Synthesis and chemistry of 4,5-functionalized imidazoles. Ph.D. Thesis, The University of Alabama, 2011.",https://ir.ua.edu/handle/123456789/1088,"InChI=1S/C24H16Cl2N2O3S/c1-27-18-19(28(2)22(27)32)24(13-5-9-15(26)10-6-13)11-23(18,12-3-7-14(25)8-4-12)16-17(24)21(30)31-20(16)29/h3-10H,11H2,1-2H3/t23-,24+" 6 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1960_McKeown_GB_UA.673860_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CC(CCCl)CS(Cl)(=O)=O UALIB-370 4-chloro-2-methyl-1-butanesulfonyl chloride McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 XAEDGIMCOKUHPP-UHFFFAOYSA-N 3 | CC1CCOS(=O)(=O)C1 UALIB-371 4-Hydroxy-2-methyl-1-butane sulfonic acid sultone McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 MKJOLUXKAUKFIT-UHFFFAOYSA-N 4 | CCC(C)CS UALIB-372 2-Methyl-1-butanethiol McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 WGQKBCSACFQGQY-UHFFFAOYSA-N 5 | CCC(C)CO UALIB-373 2-Methyl-1-butanol McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 QPRQEDXDYOZYLA-UHFFFAOYSA-N 6 | CC(Cl)CC(C)CS(Cl)(=O)=O UALIB-374 4-Chloro-2-methyl-1-pentanesulfonyl chloride McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 UDVNGPPPSPOYBZ-UHFFFAOYSA-N 7 | CC1CC(C)OS(=O)(=O)C1 UALIB-375 4-Hydroxy-2-methyl-1-pentanesulfonic acid sultone McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 DPVDLSMNHIKLDR-UHFFFAOYSA-N 8 | CCCC(C)CS UALIB-376 2-Methyl-1-pentanethiol McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 ZUPLFMMTGJBSMK-UHFFFAOYSA-N 9 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/2000_Cho_SY_UA.1284604_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | [C@]12(O[C@](\C=C/2)([C@@](C([C@@]1(C)[C@@](O)(CC)[H])=O)(C)[H])[H])[H].[C@@]12(\C=C/[C@@](O2)([C@@](C([C@@]1([C@](CC)(O)[H])C)=O)(C)[H])[H])[H],UALIB-1794,"Cho, S.Y. Small ring-mediated organic synthesis. Ph.D. Thesis, The University of Alabama, 2000.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1284604,"InChI=1S/2C12H18O3/c2*1-4-9(13)12(3)10-6-5-8(15-10)7(2)11(12)14/h2*5-10,13H,4H2,1-3H3/t7-,8+,9-,10-,12+;7-,8+,9-,10-,12-/m00/s1" 3 | [C@@]12(\C=C/[C@@](O2)(CC([C@@]1(CCO[Si](C(C)C)(C(C)C)C(C)C)[H])=O)[H])[H].[C@@]12(\C=C/[C@@](O2)(CC([C@]1(CCO[Si](C(C)C)(C(C)C)C(C)C)[H])=O)[H])[H],UALIB-1795,"Cho, S.Y. Small ring-mediated organic synthesis. Ph.D. Thesis, The University of Alabama, 2000.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1284604,"InChI=1S/2C18H32O3Si/c2*1-12(2)22(13(3)4,14(5)6)20-10-9-16-17(19)11-15-7-8-18(16)21-15/h2*7-8,12-16,18H,9-11H2,1-6H3/t15-,16+,18+;15-,16-,18+/m11/s1" 4 | [C@@]12(\C=C/[C@@](O2)([C@@]2(C([C@]1(CC[C@@]2(O[Si](C(C)C)(C(C)C)C(C)C)[H])[H])=O)C)[H])[H].[C@@]12(\C=C/[C@@](O2)([C@@]2(C([C@]1(CC[C@]2(O[Si](C(C)C)(C(C)C)C(C)C)[H])[H])=O)C)[H])[H],UALIB-1796,"Cho, S.Y. Small ring-mediated organic synthesis. Ph.D. Thesis, The University of Alabama, 2000.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1284604,"InChI=1S/2C20H34O3Si/c2*1-12(2)24(13(3)4,14(5)6)23-18-10-8-15-16-9-11-17(22-16)20(18,7)19(15)21/h2*9,11-18H,8,10H2,1-7H3/t15-,16-,17+,18+,20-;15-,16-,17+,18-,20-/m00/s1" 5 | [C@@]12(\C=C/[C@@](O2)([C@@]2(C([C@]1(CC(C2O[Si](C(C)C)(C(C)C)C(C)C)C(C)=C)[H])=O)C)[H])[H],UALIB-1797,"Cho, S.Y. Small ring-mediated organic synthesis. Ph.D. Thesis, The University of Alabama, 2000.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1284604,"InChI=1S/C23H38O3Si/c1-13(2)17-12-18-19-10-11-20(25-19)23(9,21(18)24)22(17)26-27(14(3)4,15(5)6)16(7)8/h10-11,14-20,22H,1,12H2,2-9H3/t17?,18-,19-,20+,22?,23+/m0/s1" 6 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2018_Cassidy_SJ_UA.8051377_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CCCCC(CC)COC1=C(Br)C=CC(=C1)C1=CC(OCC(CC)CCCC)=C(Br)C=C1 UALIB-961 4,4'-dibromo-3,3'-bis((2-ethylhexyl)oxy)-1,1'-biphenyl Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 SQDCZCDMDOCOMI-UHFFFAOYSA-N 3 | CCCCC(CC)COC1=C(Br)C=C(I)C(=C1)C1=CC(OCC(CC)CCCC)=C(Br)C=C1I UALIB-962 4,4'-dibromo-5,5'-bis((2-ethylhexyl)oxy)-2,2'-diiodo-1,1'-biphenyl Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 KBCIFKFXOCVEGF-UHFFFAOYSA-N 4 | [O-]S(=O)(=O)C(F)(F)F.C1CC[N+]2(CC1)C1=CC=CC=C1C1=C2C=CC=C1 UALIB-963 spiro[carbazole-9,1'-piperidin]-9-ium triflate Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 KBWMTMRDRMSIPT-UHFFFAOYSA-M 5 | [Br-].C1CC[N+]2(CC1)C1=CC=CC=C1C1=C2C=CC=C1 UALIB-964 spiro[carbazole-9,1'-piperidin]-9-ium bromide Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 PLWWGFKSJHMNSC-UHFFFAOYSA-M 6 | CCCCC(CC)CC(CC(=O)OC)CC(=O)OC UALIB-965 dimethyl 3-(2-ethylhexyl)pentanedioate Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 ZPRRCLRNKAGFCK-UHFFFAOYSA-N 7 | CCCCC(CC)CC(CCO)CCN1C2=CC(Br)=CC=C2C2=C1C=C(Br)C=C2 UALIB-966 3-(2-(2,7-dibromo-9H-carbazol-9-yl)ethyl)-5-ethylnonan-1-ol Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 SPVUMXSIDFZMGK-UHFFFAOYSA-N 8 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/2011_Cojocaru_OA.3566447_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 Notes 2 | C1=2[C@]3(\C=C/[C@@](C2N(C(N1C)=S)C)(C3)c1ccc(cc1)Cl)c1ccc(cc1)Cl UALIB-2902 129a Cojocaru, O.A. Synthesis and chemistry of 4,5-functionalized imidazoles. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1088 TZYIDXBACXMWHU-SZPZYZBQSA-N InChI=1S/C22H18Cl2N2S/c1-25-18-19(26(2)20(25)27)22(15-5-9-17(24)10-6-15)12-11-21(18,13-22)14-3-7-16(23)8-4-14/h3-12H,13H2,1-2H3/t21-,22+ Needed to use undefined double bond to get SMILES 3 | C1=2[C@]3(C(=C([C@@](C2N(C(N1C)=S)C)(C3)c1ccc(cc1)Cl)C(F)(F)F)C(F)(F)F)c1ccc(cc1)Cl UALIB-2903 129b Cojocaru, O.A. Synthesis and chemistry of 4,5-functionalized imidazoles. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1088 XSHDCVKDNBZTOC-SZPZYZBQSA-N InChI=1S/C24H16Cl2F6N2S/c1-33-18-19(34(2)20(33)35)22(13-5-9-15(26)10-6-13)11-21(18,12-3-7-14(25)8-4-12)16(23(27,28)29)17(22)24(30,31)32/h3-10H,11H2,1-2H3/t21-,22+ Needed to use undefined double bond to get SMILES 4 | C1=2[C@]3(C(=C([C@@](C2N(C(N1C)=S)C)(C3)c1ccc(cc1)Cl)OC(=O)C)OC(=O)C)c1ccc(cc1)Cl UALIB-2904 129c Cojocaru, O.A. Synthesis and chemistry of 4,5-functionalized imidazoles. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1088 IPDFVJIYJSHYBH-WMPKNSHKSA-N InChI=1S/C26H22Cl2N2O4S/c1-14(31)33-22-23(34-15(2)32)26(17-7-11-19(28)12-8-17)13-25(22,16-5-9-18(27)10-6-16)20-21(26)30(4)24(35)29(20)3/h5-12H,13H2,1-4H3/t25-,26+ Needed to use undefined double bond to get SMILES 5 | C1=2[C@]3(C4=C([C@@](C2N(C(N1C)=S)C)(C3)c1ccc(cc1)Cl)C(OC4=O)=O)c1ccc(cc1)Cl UALIB-2905 131 Cojocaru, O.A. Synthesis and chemistry of 4,5-functionalized imidazoles. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1088 VCVKWVHYBHKBSH-PSWAGMNNSA-N InChI=1S/C24H16Cl2N2O3S/c1-27-18-19(28(2)22(27)32)24(13-5-9-15(26)10-6-13)11-23(18,12-3-7-14(25)8-4-12)16-17(24)21(30)31-20(16)29/h3-10H,11H2,1-2H3/t23-,24+ Needed to use undefined double bond to get SMILES 6 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2007_Gurau_G_UA.2195404_substances_dative_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-1747 C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.FC(F)(F)C1(C(F)(F)F)CN2C=CN3CC(C(F)(F)F)(C(F)(F)F)O[Ni](=C23)O1 91 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 InChI=1S/C18H15P.C11H6F12N2O2.Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-8(13,14)6(26,9(15,16)17)3-24-1-2-25(5-24)4-7(27,10(18,19)20)11(21,22)23;/h1-15H;1-2H,3-4H2;/q;-2;+2 PQSKTJYCMGCKIZ-UHFFFAOYSA-N PQSKTJYCMGCKIZ-UHFFFAOYSA-N C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C=CN3CC(O[Ni](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F TRUE 3 | UALIB-1748 C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.FC(F)(F)C1(C(F)(F)F)CN2C=CN3CC(C(F)(F)F)(C(F)(F)F)O[Pd](=C23)O1 93 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 InChI=1S/C18H15P.C11H6F12N2O2.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-8(13,14)6(26,9(15,16)17)3-24-1-2-25(5-24)4-7(27,10(18,19)20)11(21,22)23;/h1-15H;1-2H,3-4H2;/q;-2;+2 YNDAZWNVGLKNSC-UHFFFAOYSA-N YNDAZWNVGLKNSC-UHFFFAOYSA-N C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C=CN3CC(O[Pd](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F TRUE 4 | UALIB-1749 C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.FC(F)(F)C1(C(F)(F)F)CN2C=CN3CC(C(F)(F)F)(C(F)(F)F)O[Pt](=C23)O1 94 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 InChI=1S/C18H15P.C11H6F12N2O2.Pt/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-8(13,14)6(26,9(15,16)17)3-24-1-2-25(5-24)4-7(27,10(18,19)20)11(21,22)23;/h1-15H;1-2H,3-4H2;/q;-2;+2 GFTVNMMNZLCTKY-UHFFFAOYSA-N GFTVNMMNZLCTKY-UHFFFAOYSA-N C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C=CN3CC(O[Pt](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F TRUE 5 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/2000_Cho_SY_UA.1284604_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | [C@]12(O[C@](\C=C/2)([C@@](C([C@@]1(C)[C@@](O)(CC)[H])=O)(C)[H])[H])[H].[C@@]12(\C=C/[C@@](O2)([C@@](C([C@@]1([C@](CC)(O)[H])C)=O)(C)[H])[H])[H] UALIB-1794 133 (mixture) Cho, S.Y. Small ring-mediated organic synthesis. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1284604 YCRYVBKPPLJXEE-DGHDBAHHSA-N InChI=1S/2C12H18O3/c2*1-4-9(13)12(3)10-6-5-8(15-10)7(2)11(12)14/h2*5-10,13H,4H2,1-3H3/t7-,8+,9-,10-,12+;7-,8+,9-,10-,12-/m00/s1 3 | [C@@]12(\C=C/[C@@](O2)(CC([C@@]1(CCO[Si](C(C)C)(C(C)C)C(C)C)[H])=O)[H])[H].[C@@]12(\C=C/[C@@](O2)(CC([C@]1(CCO[Si](C(C)C)(C(C)C)C(C)C)[H])=O)[H])[H] UALIB-1795 86 Cho, S.Y. Small ring-mediated organic synthesis. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1284604 LPSBWOSIFQEMEB-OCBDTZFCSA-N InChI=1S/2C18H32O3Si/c2*1-12(2)22(13(3)4,14(5)6)20-10-9-16-17(19)11-15-7-8-18(16)21-15/h2*7-8,12-16,18H,9-11H2,1-6H3/t15-,16+,18+;15-,16-,18+/m11/s1 4 | [C@@]12(\C=C/[C@@](O2)([C@@]2(C([C@]1(CC[C@@]2(O[Si](C(C)C)(C(C)C)C(C)C)[H])[H])=O)C)[H])[H].[C@@]12(\C=C/[C@@](O2)([C@@]2(C([C@]1(CC[C@]2(O[Si](C(C)C)(C(C)C)C(C)C)[H])[H])=O)C)[H])[H] UALIB-1796 100e (diastereomeric mixture) Cho, S.Y. Small ring-mediated organic synthesis. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1284604 YIAXSVNCDZLNDG-KUSNCAMCSA-N InChI=1S/2C20H34O3Si/c2*1-12(2)24(13(3)4,14(5)6)23-18-10-8-15-16-9-11-17(22-16)20(18,7)19(15)21/h2*9,11-18H,8,10H2,1-7H3/t15-,16-,17+,18+,20-;15-,16-,17+,18-,20-/m00/s1 5 | [C@@]12(\C=C/[C@@](O2)([C@@]2(C([C@]1(CC(C2O[Si](C(C)C)(C(C)C)C(C)C)C(C)=C)[H])=O)C)[H])[H] UALIB-1797 102c (diastereomeric mixture, 4, non-specific) Cho, S.Y. Small ring-mediated organic synthesis. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1284604 HSAJPQZQTBLGGL-ZQNHKNPHSA-N InChI=1S/C23H38O3Si/c1-13(2)17-12-18-19-10-11-20(25-19)23(9,21(18)24)22(17)26-27(14(3)4,15(5)6)16(7)8/h10-11,14-20,22H,1,12H2,2-9H3/t17?,18-,19-,20+,22?,23+/m0/s1 6 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2007_Gurau_G_UA.2195404_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | [I-].[H][C+]1N(CC(O)(C(F)(F)F)C(F)(F)F)C=CN1CC(O)(C(F)(F)F)C(F)(F)F UALIB-1739 88 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 IELNHWPLXFOUIC-UHFFFAOYSA-M 3 | FC(F)(F)C1(CN2C=CN3CC(O[P-](O1)([C+]23)C1=CC=C(Cl)C=C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1740 96 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 CDSBSCRSMPMHCG-UHFFFAOYSA-N 4 | CC1=CC=C(C=C1)[Sb-]12OC(CN3C=CN(CC(O1)(C(F)(F)F)C(F)(F)F)[C+]23)(C(F)(F)F)C(F)(F)F UALIB-1741 97 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 IZTPVURZTNHYTN-UHFFFAOYSA-N 5 | OC(CN1C=CN(CC(O)(C(F)(F)F)C(F)(F)F)C1=O)(C(F)(F)F)C(F)(F)F UALIB-1742 101 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 ICSJAQJRZAVIJP-UHFFFAOYSA-N 6 | CN1N=C(C=C1C(F)(F)F)C(F)(F)F UALIB-1743 117 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 FMDJFVCWPSQBQG-UHFFFAOYSA-N 7 | [H]N1N=NC=C1[Si](C)(C)C UALIB-1744 126 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 SJZNRVUBNAJWQA-UHFFFAOYSA-N 8 | CN1N=NC=C1[Si](C)(C)C UALIB-1745 127 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 LPMXSUUGRNZEQN-UHFFFAOYSA-N 9 | C\C=C(/C)C(C)(O)C1=CN=NN1C UALIB-1746 129 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 BZDXVFNTXMRSJL-FNORWQNLSA-N 10 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2005_Tapu_D_UA.1786457_substances_datives_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | C1C\C=C/CC\C=C/1.CC1=CC(C)=C(N2C=CN3CC(O[Rh]=C23)(C(F)(F)F)C(F)(F)F)C(C)=C1 UALIB-2782 86 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 MOOKMTNYLATYEF-GHDUESPLSA-N 3 | C1C\C=C/CC\C=C/1.CC1=CC(C)=C(N2C=CN3CC(O[Ir]=C23)(C(F)(F)F)C(F)(F)F)C(C)=C1 UALIB-2783 87 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 UPEADQSGFJAHBI-GHDUESPLSA-N 4 | [Fe++].C[C-]1C(C)=C(C)C2=C1N(C)C(=S)N2C.C[C-]1C(C)=C(C)C2=C1N(C)C(=S)N2C UALIB-2784 98 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 VXBWGUADZUKJLV-UHFFFAOYSA-N 5 | [Ru++].[O-]S(=O)(=O)C(F)(F)F.C[C-]1C(C)=C(C)C(C)=C1C.[H]C1=[N+](C)C2=C([C-](C)C(C)=C2C)N1C UALIB-2785 121 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 SMOKPKOFRPADOO-UHFFFAOYSA-M 6 | [Ru++].C[C-]1C(C)=C(C)C(C)=C1C.C[C-]1C(C)=C(C)C2=C1N(C)C(=S)N2C UALIB-2786 127 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 GUQZCDLRKDRMGL-UHFFFAOYSA-N 7 | [Ru++].[O-]S(=O)(=O)C(F)(F)F.C[C-]1C(C)=C(C)C(C)=C1C.C[C-]1C(C)=C(C)C2=C1N(C)C(Cl)=[N+]2C UALIB-2787 133 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 OYJKPSUYPRGBGA-UHFFFAOYSA-M 8 | [Ru++].[O-]S(=O)(=O)C(F)(F)F.C[C-]1C(C)=C(C)C(C)=C1C.C[C-]1C(C)=C(C)C2=C1N(C)C(=[Pd+]Cl)N2C.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1 UALIB-2788 134 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 DOAOAQHVNJBUKU-UHFFFAOYSA-L 9 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_sdf/r_sdf_intermediate/2009_Hill_LL_UA.2765001_substances_dative_rdkit2019092.sdf: -------------------------------------------------------------------------------- 1 | 2 | RDKit 2D 3 | 4 | 19 16 0 0 0 0 0 0 0 0999 V2000 5 | 3.5981 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 | 4.8971 0.7500 0.0000 Pd 0 0 0 0 0 1 0 0 0 0 0 0 7 | 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 8 | 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | 2.5417 3.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | 1.2990 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | 0.0000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | 2.0490 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 0.5490 4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 1.2990 5.6471 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16 | 0.5490 6.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 1.8481 7.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | -0.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | -0.2010 8.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 2.7990 5.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | 2.7990 7.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 | 2.9636 4.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | 4.2990 5.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | 1 2 1 0 25 | 3 4 1 0 26 | 4 5 2 0 27 | 6 7 1 0 28 | 7 8 1 0 29 | 7 9 1 0 30 | 7 10 1 0 31 | 10 11 1 0 32 | 11 12 1 0 33 | 12 13 1 0 34 | 12 14 1 0 35 | 12 15 1 0 36 | 11 16 1 0 37 | 16 17 1 0 38 | 16 18 1 0 39 | 16 19 1 0 40 | M CHG 1 3 -1 41 | M END 42 | > (1) 43 | UALIB-2100 44 | 45 | > (1) 46 | C=C[CH2-].CC(C)(C)CP(C(C)(C)C)C(C)(C)C.Cl[Pd] 47 | 48 | > (1) 49 | InChI=1S/C13H29P.C3H5.ClH.Pd/c1-11(2,3)10-14(12(4,5)6)13(7,8)9;1-3-2;;/h10H2,1-9H3;3H,1-2H2;1H;/q;-1;;+1/p-1 50 | 51 | > (1) 52 | Hill, L.L. Investigations of cross coupling reactions: synthesis and scope of new neopentyl phosphine ligands and pre-formed palladium catalysts. Ph.D. Thesis, The University of Alabama, 2009. 53 | 54 | > (1) 55 | http://library.ua.edu/vwebv/holdingsInfo?bibId=2765001 56 | 57 | $$$$ 58 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/1998_Kim_H_UA.940049_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | [C@@]12(\C=C/[C@@]([C@@]3(CCC[C@]2(C3=O)[H])[H])(O1)[H])[H],UALIB-1733,"Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998.",http://library.ua.edu/vwebv/holdingsInfo?bibId=940049,"InChI=1S/C10H12O2/c11-10-6-2-1-3-7(10)9-5-4-8(6)12-9/h4-9H,1-3H2/t6-,7+,8-,9+" 3 | [C@]12(\C=C/[C@]([C@@]3([C@@]([C@]2(CCC3)[H])(O)[H])[H])(O1)[H])[H],UALIB-1734,"Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998.",http://library.ua.edu/vwebv/holdingsInfo?bibId=940049,"InChI=1S/C10H14O2/c11-10-6-2-1-3-7(10)9-5-4-8(6)12-9/h4-11H,1-3H2/t6-,7+,8-,9+,10+" 4 | C([C@@]1([C@]2(CCC[C@@]([C@](COC(=O)C)(O1)[H])([C@]2(O[Si](C)(C)C(C)(C)C)[H])[H])[H])[H])OC(=O)C,UALIB-1735,"Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998.",http://library.ua.edu/vwebv/holdingsInfo?bibId=940049,"InChI=1S/C20H36O6Si/c1-13(21)23-11-17-15-9-8-10-16(18(25-17)12-24-14(2)22)19(15)26-27(6,7)20(3,4)5/h15-19H,8-12H2,1-7H3/t15-,16+,17-,18+,19+" 5 | C1C[C@]2([C@](CO)(O[C@](CO)([C@@](C1)(C2=O)[H])[H])[H])[H],UALIB-1736,"Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998.",http://library.ua.edu/vwebv/holdingsInfo?bibId=940049,"InChI=1S/C10H16O4/c11-4-8-6-2-1-3-7(10(6)13)9(5-12)14-8/h6-9,11-12H,1-5H2/t6-,7+,8-,9+" 6 | C1C[C@]2([C@](COC(=O)C)(O[C@](CO)([C@@](C1)(C2=O)[H])[H])[H])[H],UALIB-1737,"Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998.",http://library.ua.edu/vwebv/holdingsInfo?bibId=940049,"InChI=1S/C12H18O5/c1-7(14)16-6-11-9-4-2-3-8(12(9)15)10(5-13)17-11/h8-11,13H,2-6H2,1H3/t8-,9+,10-,11+/m1/s1" 7 | C1C[C@]2([C@](CO)(O[C@](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)([C@@](C1)(C2=O)[H])[H])[H])[H],UALIB-1738,"Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998.",http://library.ua.edu/vwebv/holdingsInfo?bibId=940049,"InChI=1S/C26H34O4Si/c1-26(2,3)31(19-11-6-4-7-12-19,20-13-8-5-9-14-20)29-18-24-22-16-10-15-21(25(22)28)23(17-27)30-24/h4-9,11-14,21-24,27H,10,15-18H2,1-3H3/t21-,22+,23-,24+/m0/s1" 8 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_sdf/r_sdf_PubChem_submitted/2009_Hill_LL_UA.2765001_substances_dative_rdkit2019092_edited.sdf: -------------------------------------------------------------------------------- 1 | 2 | RDKit 2D 3 | 4 | 19 16 0 0 0 0 0 0 0 0999 V2000 5 | 3.5981 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 | 4.8971 0.7500 0.0000 Pd 0 0 0 0 0 1 0 0 0 0 0 0 7 | 0.0000 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 8 | 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | 2.5417 3.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | 1.2990 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | 0.0000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | 2.0490 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 0.5490 4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 1.2990 5.6471 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16 | 0.5490 6.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 1.8481 7.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | -0.7500 6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | -0.2010 8.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 2.7990 5.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | 2.7990 7.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 | 2.9636 4.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | 4.2990 5.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | 1 2 1 0 25 | 3 4 1 0 26 | 4 5 2 0 27 | 6 7 1 0 28 | 7 8 1 0 29 | 7 9 1 0 30 | 7 10 1 0 31 | 10 11 1 0 32 | 11 12 1 0 33 | 12 13 1 0 34 | 12 14 1 0 35 | 12 15 1 0 36 | 11 16 1 0 37 | 16 17 1 0 38 | 16 18 1 0 39 | 16 19 1 0 40 | M CHG 1 3 -1 41 | M END 42 | > (1) 43 | UALIB-2100 44 | 45 | > (1) 46 | C=C[CH2-].CC(C)(C)CP(C(C)(C)C)C(C)(C)C.Cl[Pd] 47 | 48 | > (1) 49 | InChI=1S/C13H29P.C3H5.ClH.Pd/c1-11(2,3)10-14(12(4,5)6)13(7,8)9;1-3-2;;/h10H2,1-9H3;3H,1-2H2;1H;/q;-1;;+1/p-1 50 | 51 | > (1) 52 | Hill, L.L. Investigations of cross coupling reactions: synthesis and scope of new neopentyl phosphine ligands and pre-formed palladium catalysts. Ph.D. Thesis, The University of Alabama, 2009. 53 | 54 | > (1) 55 | http://library.ua.edu/vwebv/holdingsInfo?bibId=2765001 56 | 57 | > 58 | 11 2 5 59 | 3 2 5 60 | 4 2 5 61 | 5 2 5 62 | 63 | $$$$ 64 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_sdf/r_sdf_intermediate/1995_Zong_K_UA.851312_substances_dative_rdkit2019092.sdf: -------------------------------------------------------------------------------- 1 | 2 | RDKit 2D 3 | 4 | 20 22 0 0 0 0 0 0 0 0999 V2000 5 | 3.3905 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | 2.4465 -2.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 3.7045 -3.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | 3.3163 -4.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | 1.8183 -4.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10 | 1.2808 -3.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 | 4.2602 -5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | 3.7227 -7.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | 4.6667 -8.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 6.1482 -8.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 6.6858 -6.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 | 5.7418 -5.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 1.3858 -1.3858 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 18 | 1.9598 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19 | 1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 0.0000 1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | -1.3858 1.3858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22 | -1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | -1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | -0.0000 -1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25 | 2 1 1 6 26 | 2 3 1 0 27 | 3 4 1 0 28 | 4 5 2 0 29 | 5 6 1 0 30 | 4 7 1 0 31 | 7 8 2 0 32 | 8 9 1 0 33 | 9 10 2 0 34 | 10 11 1 0 35 | 11 12 2 0 36 | 2 13 1 0 37 | 13 14 1 0 38 | 14 15 1 0 39 | 15 16 1 0 40 | 16 17 1 0 41 | 17 18 1 0 42 | 18 19 1 0 43 | 19 20 1 0 44 | 6 2 1 0 45 | 12 7 1 0 46 | 20 13 1 0 47 | M END 48 | > (1) 49 | UALIB-1996 50 | 51 | > (1) 52 | C[C@]1(B2OCCNCCO2)CC(C2=CC=CC=C2)=NO1 53 | 54 | > (1) 55 | InChI=1S/C14H19BN2O3/c1-14(15-18-9-7-16-8-10-19-15)11-13(17-20-14)12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3/t14-/m1/s1 56 | 57 | > (1) 58 | Zong, K. The 1,3-dipolar cycloaddition of nitrile oxides to vinylboronic esters and asymmetric approaches. Ph.D. Thesis, The University of Alabama, 1995. 59 | 60 | > (1) 61 | http://library.ua.edu/vwebv/holdingsInfo?bibId=851312 62 | 63 | $$$$ 64 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2012_Dye_GW_UA.3311390_substances_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-2877 CC1=C2C=C(SCCC3=CC=NC=C3)C(SCCC3=CC=NC=C3)=CC2=C(C)C2=CC(SCCC3=CC=NC=C3)=C(SCCC3=CC=NC=C3)C=C12 9,10-dimethyl-2,3,6,7-tetra(((4-pyridinyl)ethyl)thio)-anthracene Dye, G.W. Synthesis and characterization of semiconductors via two routes: coordination frameworks and metal organic frameworks. M.S. Thesis, The University of Alabama, 2012. https://ir.ua.edu/handle/123456789/1384 InChI=1S/C44H42N4S4/c1-31-37-27-41(49-23-11-33-3-15-45-16-4-33)43(51-25-13-35-7-19-47-20-8-35)29-39(37)32(2)40-30-44(52-26-14-36-9-21-48-22-10-36)42(28-38(31)40)50-24-12-34-5-17-46-18-6-34/h3-10,15-22,27-30H,11-14,23-26H2,1-2H3 GHDPOZMVFXTJPX-UHFFFAOYSA-N GHDPOZMVFXTJPX-UHFFFAOYSA-N CC1=C2C=C(SCCC3=CC=NC=C3)C(SCCC3=CC=NC=C3)=CC2=C(C)C2=CC(SCCC3=CC=NC=C3)=C(SCCC3=CC=NC=C3)C=C12 TRUE 3 | UALIB-2878 CC1=C2C=C(SCCC3=CC=[N+](C)C=C3)C(SCCC3=CC=[N+](C)C=C3)=CC2=C(C)C2=CC(SCCC3=CC=[N+](C)C=C3)=C(SCCC3=CC=[N+](C)C=C3)C=C12.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F 9,10-dimethyl-2,3,6,7-tetra(((1-methyl-4-pyridin-1-iumyl)ethyl)thio)-anthracene tetra(tetrafluoroborate) Dye, G.W. Synthesis and characterization of semiconductors via two routes: coordination frameworks and metal organic frameworks. M.S. Thesis, The University of Alabama, 2012. https://ir.ua.edu/handle/123456789/1384 InChI=1S/C48H54N4S4.4BF4/c1-35-41-31-45(53-27-15-37-7-19-49(3)20-8-37)47(55-29-17-39-11-23-51(5)24-12-39)33-43(41)36(2)44-34-48(56-30-18-40-13-25-52(6)26-14-40)46(32-42(35)44)54-28-16-38-9-21-50(4)22-10-38;4*2-1(3,4)5/h7-14,19-26,31-34H,15-18,27-30H2,1-6H3;;;;/q+4;4*-1 VBSFUUONAWCUSX-UHFFFAOYSA-N VBSFUUONAWCUSX-UHFFFAOYSA-N F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.CC1=C2C=C(SCCC3=CC=[N+](C)C=C3)C(SCCC3=CC=[N+](C)C=C3)=CC2=C(C)C2=CC(SCCC3=CC=[N+](C)C=C3)=C(SCCC3=CC=[N+](C)C=C3)C=C12 TRUE 4 | UALIB-2879 CC(C)(C)[Se]C1=C([Se]C(C)(C)C)C([Se]C(C)(C)C)=C([Se]C(C)(C)C)C([Se]C(C)(C)C)=C1[Se]C(C)(C)C Hexakis(tert-butylseleno)benzene Dye, G.W. Synthesis and characterization of semiconductors via two routes: coordination frameworks and metal organic frameworks. M.S. Thesis, The University of Alabama, 2012. https://ir.ua.edu/handle/123456789/1384 InChI=1S/C30H54Se6/c1-25(2,3)31-19-20(32-26(4,5)6)22(34-28(10,11)12)24(36-30(16,17)18)23(35-29(13,14)15)21(19)33-27(7,8)9/h1-18H3 DPAQWIMTBHARAM-UHFFFAOYSA-N DPAQWIMTBHARAM-UHFFFAOYSA-N CC(C)(C)[Se]C1=C([Se]C(C)(C)C)C([Se]C(C)(C)C)=C([Se]C(C)(C)C)C([Se]C(C)(C)C)=C1[Se]C(C)(C)C TRUE 5 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_sdf/r_sdf_PubChem_submitted/1995_Zong_K_UA.851312_substances_dative_rdkit2019092_edited.sdf: -------------------------------------------------------------------------------- 1 | 2 | RDKit 2D 3 | 4 | 20 22 0 0 0 0 0 0 0 0999 V2000 5 | 3.3905 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | 2.4465 -2.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 3.7045 -3.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | 3.3163 -4.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | 1.8183 -4.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10 | 1.2808 -3.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 | 4.2602 -5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | 3.7227 -7.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | 4.6667 -8.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 6.1482 -8.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 6.6858 -6.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 | 5.7418 -5.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 1.3858 -1.3858 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 18 | 1.9598 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19 | 1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 0.0000 1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | -1.3858 1.3858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22 | -1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | -1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | -0.0000 -1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25 | 2 1 1 6 26 | 2 3 1 0 27 | 3 4 1 0 28 | 4 5 2 0 29 | 5 6 1 0 30 | 4 7 1 0 31 | 7 8 2 0 32 | 8 9 1 0 33 | 9 10 2 0 34 | 10 11 1 0 35 | 11 12 2 0 36 | 2 13 1 0 37 | 13 14 1 0 38 | 14 15 1 0 39 | 15 16 1 0 40 | 16 17 1 0 41 | 17 18 1 0 42 | 18 19 1 0 43 | 19 20 1 0 44 | 6 2 1 0 45 | 12 7 1 0 46 | 20 13 1 0 47 | M END 48 | > (1) 49 | UALIB-1996 50 | 51 | > (1) 52 | C[C@]1(B2OCCNCCO2)CC(C2=CC=CC=C2)=NO1 53 | 54 | > (1) 55 | InChI=1S/C14H19BN2O3/c1-14(15-18-9-7-16-8-10-19-15)11-13(17-20-14)12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3/t14-/m1/s1 56 | 57 | > (1) 58 | Zong, K. The 1,3-dipolar cycloaddition of nitrile oxides to vinylboronic esters and asymmetric approaches. Ph.D. Thesis, The University of Alabama, 1995. 59 | 60 | > (1) 61 | http://library.ua.edu/vwebv/holdingsInfo?bibId=851312 62 | 63 | > 64 | 17 13 5 65 | 66 | $$$$ 67 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2014_Kelley_MD_UA.4045413_substances_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-2873 COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(S(=O)(=O)N3C=CC4=C3C=CC=C4)C=C2)C=C1 6 Kelley, M.D. Electrochromic and photoelectrochromic switching devices based on aryl amine redox chemistry. Ph.D. Thesis, The University of Alabama, 2014. https://ir.ua.edu/handle/123456789/2163 InChI=1S/C28H24N2O4S/c1-33-25-13-7-22(8-14-25)30(23-9-15-26(34-2)16-10-23)24-11-17-27(18-12-24)35(31,32)29-20-19-21-5-3-4-6-28(21)29/h3-20H,1-2H3 LRJQGUGTZOZQGZ-UHFFFAOYSA-N LRJQGUGTZOZQGZ-UHFFFAOYSA-N COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)S(=O)(=O)N1C=CC2=C1C=CC=C2 TRUE 3 | UALIB-2874 COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(S(=O)(=O)[O-])C=C2)C=C1.[Na+] 7 Kelley, M.D. Electrochromic and photoelectrochromic switching devices based on aryl amine redox chemistry. Ph.D. Thesis, The University of Alabama, 2014. https://ir.ua.edu/handle/123456789/2163 InChI=1S/C20H19NO5S.Na/c1-25-18-9-3-15(4-10-18)21(16-5-11-19(26-2)12-6-16)17-7-13-20(14-8-17)27(22,23)24;/h3-14H,1-2H3,(H,22,23,24);/q;+1/p-1 RKCBDMKGLBLVTQ-UHFFFAOYSA-M RKCBDMKGLBLVTQ-UHFFFAOYSA-M [Na+].COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)S([O-])(=O)=O TRUE 4 | UALIB-2875 COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(N(C3=CC=C(OC)C=C3)C3=CC=C(S(=O)(=O)N4C=CC5=C4C=CC=C5)C=C3)C=C2)C=C1 10 Kelley, M.D. Electrochromic and photoelectrochromic switching devices based on aryl amine redox chemistry. Ph.D. Thesis, The University of Alabama, 2014. https://ir.ua.edu/handle/123456789/2163 InChI=1S/C41H35N3O5S/c1-47-37-20-12-33(13-21-37)43(34-14-22-38(48-2)23-15-34)31-8-10-32(11-9-31)44(35-16-24-39(49-3)25-17-35)36-18-26-40(27-19-36)50(45,46)42-29-28-30-6-4-5-7-41(30)42/h4-29H,1-3H3 UHILSPZMHHIMBK-UHFFFAOYSA-N UHILSPZMHHIMBK-UHFFFAOYSA-N COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)S(=O)(=O)N1C=CC2=C1C=CC=C2 TRUE 5 | UALIB-2876 COC1=CC=C(N(C2=CC=C(OC)C=C2)C2=CC=C(N(C3=CC=C(OC)C=C3)C3=CC=C(S(=O)(=O)[O-])C=C3)C=C2)C=C1.[Na+] 11 Kelley, M.D. Electrochromic and photoelectrochromic switching devices based on aryl amine redox chemistry. Ph.D. Thesis, The University of Alabama, 2014. https://ir.ua.edu/handle/123456789/2163 InChI=1S/C33H30N2O6S.Na/c1-39-30-16-8-26(9-17-30)34(27-10-18-31(40-2)19-11-27)24-4-6-25(7-5-24)35(28-12-20-32(41-3)21-13-28)29-14-22-33(23-15-29)42(36,37)38;/h4-23H,1-3H3,(H,36,37,38);/q;+1/p-1 WBEKQITXEADHCF-UHFFFAOYSA-M WBEKQITXEADHCF-UHFFFAOYSA-M [Na+].COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)S([O-])(=O)=O TRUE 6 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/1998_Kim_H_UA.940049_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | [C@@]12(\C=C/[C@@]([C@@]3(CCC[C@]2(C3=O)[H])[H])(O1)[H])[H] UALIB-1733 169a Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=940049 ONSBKTHVMNVUEM-SPJNRGJMSA-N InChI=1S/C10H12O2/c11-10-6-2-1-3-7(10)9-5-4-8(6)12-9/h4-9H,1-3H2/t6-,7+,8-,9+ 3 | [C@]12(\C=C/[C@]([C@@]3([C@@]([C@]2(CCC3)[H])(O)[H])[H])(O1)[H])[H] UALIB-1734 206 Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=940049 FBFXLADNWZGILG-ZLYVCXLSSA-N InChI=1S/C10H14O2/c11-10-6-2-1-3-7(10)9-5-4-8(6)12-9/h4-11H,1-3H2/t6-,7+,8-,9+,10+ 4 | C([C@@]1([C@]2(CCC[C@@]([C@](COC(=O)C)(O1)[H])([C@]2(O[Si](C)(C)C(C)(C)C)[H])[H])[H])[H])OC(=O)C UALIB-1735 208 Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=940049 NBEGFRAAXHQETM-QZKQXFQVSA-N InChI=1S/C20H36O6Si/c1-13(21)23-11-17-15-9-8-10-16(18(25-17)12-24-14(2)22)19(15)26-27(6,7)20(3,4)5/h15-19H,8-12H2,1-7H3/t15-,16+,17-,18+,19+ 5 | C1C[C@]2([C@](CO)(O[C@](CO)([C@@](C1)(C2=O)[H])[H])[H])[H] UALIB-1736 204 Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=940049 YMLKIGNAOVVAOZ-SPJNRGJMSA-N InChI=1S/C10H16O4/c11-4-8-6-2-1-3-7(10(6)13)9(5-12)14-8/h6-9,11-12H,1-5H2/t6-,7+,8-,9+ 6 | C1C[C@]2([C@](COC(=O)C)(O[C@](CO)([C@@](C1)(C2=O)[H])[H])[H])[H] UALIB-1737 213 Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=940049 VWIWIYFXNBYQAH-YTWAJWBKSA-N InChI=1S/C12H18O5/c1-7(14)16-6-11-9-4-2-3-8(12(9)15)10(5-13)17-11/h8-11,13H,2-6H2,1H3/t8-,9+,10-,11+/m1/s1 7 | C1C[C@]2([C@](CO)(O[C@](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)([C@@](C1)(C2=O)[H])[H])[H])[H] UALIB-1738 212 Kim, H. Total synthesis of bioactive oxygen hetereocycles: (+)-lauthisan and (+)-asteltoxin. Ph.D. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=940049 GIQQAGRNKZGPBE-UARRHKHWSA-N InChI=1S/C26H34O4Si/c1-26(2,3)31(19-11-6-4-7-12-19,20-13-8-5-9-14-20)29-18-24-22-16-10-15-21(25(22)28)23(17-27)30-24/h4-9,11-14,21-24,27H,10,15-18H2,1-3H3/t21-,22+,23-,24+/m0/s1 8 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/1960_McKeown_GB_UA.673860_substances_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEY MATCH? 2 | UALIB-370 CC(CCCl)CS(=O)(=O)Cl 4-chloro-2-methyl-1-butanesulfonyl chloride McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 InChI=1S/C5H10Cl2O2S/c1-5(2-3-6)4-10(7,8)9/h5H,2-4H2,1H3 XAEDGIMCOKUHPP-UHFFFAOYSA-N XAEDGIMCOKUHPP-UHFFFAOYSA-N CC(CCCl)CS(Cl)(=O)=O TRUE 3 | UALIB-371 CC1CCOS(=O)(=O)C1 4-Hydroxy-2-methyl-1-butane sulfonic acid sultone McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 InChI=1S/C5H10O3S/c1-5-2-3-8-9(6,7)4-5/h5H,2-4H2,1H3 MKJOLUXKAUKFIT-UHFFFAOYSA-N MKJOLUXKAUKFIT-UHFFFAOYSA-N CC1CCOS(=O)(=O)C1 TRUE 4 | UALIB-372 CCC(C)CS 2-Methyl-1-butanethiol McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 WGQKBCSACFQGQY-UHFFFAOYSA-N WGQKBCSACFQGQY-UHFFFAOYSA-N CCC(C)CS TRUE 5 | UALIB-373 CCC(C)CO 2-Methyl-1-butanol McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 QPRQEDXDYOZYLA-UHFFFAOYSA-N QPRQEDXDYOZYLA-UHFFFAOYSA-N CCC(C)CO TRUE 6 | UALIB-374 CC(Cl)CC(C)CS(=O)(=O)Cl 4-Chloro-2-methyl-1-pentanesulfonyl chloride McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 InChI=1S/C6H12Cl2O2S/c1-5(3-6(2)7)4-11(8,9)10/h5-6H,3-4H2,1-2H3 UDVNGPPPSPOYBZ-UHFFFAOYSA-N UDVNGPPPSPOYBZ-UHFFFAOYSA-N CC(Cl)CC(C)CS(Cl)(=O)=O TRUE 7 | UALIB-375 CC1CC(C)OS(=O)(=O)C1 4-Hydroxy-2-methyl-1-pentanesulfonic acid sultone McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 InChI=1S/C6H12O3S/c1-5-3-6(2)9-10(7,8)4-5/h5-6H,3-4H2,1-2H3 DPVDLSMNHIKLDR-UHFFFAOYSA-N DPVDLSMNHIKLDR-UHFFFAOYSA-N CC1CC(C)OS(=O)(=O)C1 TRUE 8 | UALIB-376 CCCC(C)CS 2-Methyl-1-pentanethiol McKeown, G.B. Proof of structure of some controversial sulfonyl chlorides. M.S. Thesis, The University of Alabama, 1960. https://ir.ua.edu/handle/123456789/6415 InChI=1S/C6H14S/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3 ZUPLFMMTGJBSMK-UHFFFAOYSA-N ZUPLFMMTGJBSMK-UHFFFAOYSA-N CCCC(C)CS TRUE 9 | -------------------------------------------------------------------------------- /StructureData/CA_Marvin_processed_sdf/CA_sdf_inchi_intermediate/1994_Hu_Z_UA.821644_substances_CA_marvin19.27.0_temp.inchi: -------------------------------------------------------------------------------- 1 | InChI=1S/C18H12S3/c1-2-14-9-10-16-5-6-18(21-16)12-11-17-4-3-15(20-17)8-7-13(1)19-14/h1-12H/b8-7-,10-9-,12-11-,13-7-,14-9-,15-8-,16-10-,17-11-,18-12- 2 | InChI=1S/C24H16S4/c1-2-18-11-12-20-5-6-22(27-20)15-16-24-8-7-23(28-24)14-13-21-4-3-19(26-21)10-9-17(1)25-18/h1-16H/b10-9-,12-11-,14-13-,16-15-,17-9-,18-11-,19-10-,20-12-,21-13-,22-15-,23-14-,24-16- 3 | InChI=1S/C20H12S4/c1-2-14-6-10-19(22-14)20-12-8-16(24-20)4-3-15-7-11-18(23-15)17-9-5-13(1)21-17/h1-12H/b2-1-,4-3-,13-1-,14-2-,15-3-,16-4-,18-17-,20-19- 4 | InChI=1S/C30H18S6/c1-2-20-8-14-27(32-20)28-16-10-22(34-28)5-6-24-12-18-30(36-24)29-17-11-23(35-29)4-3-21-9-15-26(33-21)25-13-7-19(1)31-25/h1-18H/b2-1-,4-3-,6-5-,19-1-,20-2-,21-3-,22-5-,23-4-,24-6-,26-25-,28-27-,30-29- 5 | InChI=1S/C28H16S6/c1-2-18-6-10-22(30-18)26-15-16-28(34-26)24-12-8-20(32-24)4-3-19-7-11-23(31-19)27-14-13-25(33-27)21-9-5-17(1)29-21/h1-16H/b2-1-,4-3-,17-1-,18-2-,19-3-,20-4-,25-21-,26-22-,27-23-,28-24- 6 | InChI=1S/C28H16S6/c1-2-18-6-10-22(30-18)26-15-16-28(34-26)24-12-8-20(32-24)4-3-19-7-11-23(31-19)27-14-13-25(33-27)21-9-5-17(1)29-21/h1-16H/q+2/b2-1-,4-3-,17-1-,18-2-,19-3-,20-4-,25-21-,26-22-,27-23-,28-24- 7 | InChI=1S/C28H16S6.2BrH/c1-2-18-6-10-22(30-18)26-15-16-28(34-26)24-12-8-20(32-24)4-3-19-7-11-23(31-19)27-14-13-25(33-27)21-9-5-17(1)29-21;;/h1-16H;2*1H/q+2;;/p-2/b2-1-,4-3-,17-1-,18-2-,19-3-,20-4-,25-21-,26-22-,27-23-,28-24-;; 8 | InChI=1S/C22H14S4/c1-2-16-6-10-20(24-16)14-22-12-8-18(26-22)4-3-17-7-11-21(25-17)13-19-9-5-15(1)23-19/h1-14H/b2-1-,4-3-,15-1-,16-2-,17-3-,18-4-,19-13-,20-14-,21-13-,22-14- 9 | InChI=1S/C30H22N2S4/c1-31-23-11-12-24(31)28-16-8-20(34-28)4-6-22-10-18-30(36-22)26-14-13-25(32(26)2)29-17-9-21(35-29)5-3-19-7-15-27(23)33-19/h3-18H,1-2H3/b5-3-,6-4-,19-3-,20-4-,21-5-,22-6-,27-23-,28-24-,29-25-,30-26- 10 | InChI=1S/C52H66N2S4/c1-3-5-7-9-11-13-15-17-19-21-39-53-45-31-32-46(53)50-36-28-42(56-50)24-26-44-30-38-52(58-44)48-34-33-47(54(48)40-22-20-18-16-14-12-10-8-6-4-2)51-37-29-43(57-51)25-23-41-27-35-49(45)55-41/h23-38H,3-22,39-40H2,1-2H3/b25-23-,26-24-,41-23-,42-24-,43-25-,44-26-,49-45-,50-46-,51-47-,52-48- 11 | InChI=1S/C28H18N2S4/c1-2-18-6-14-26(32-18)22-11-12-24(30-22)28-16-8-20(34-28)4-3-19-7-15-27(33-19)23-10-9-21(29-23)25-13-5-17(1)31-25/h1-16,29-30H/b2-1-,4-3-,17-1-,18-2-,19-3-,20-4-,25-21-,26-22-,27-23-,28-24- 12 | InChI=1S/C28H16N2S4/c1-2-18-6-14-26(32-18)22-11-12-24(30-22)28-16-8-20(34-28)4-3-19-7-15-27(33-19)23-10-9-21(29-23)25-13-5-17(1)31-25/h1-16H/b2-1-,4-3-,17-1-,18-2-,19-3-,20-4-,25-21-,26-22-,27-23-,28-24- 13 | InChI=1S/C28H16O2S4/c1-2-18-6-14-26(32-18)22-11-12-24(30-22)28-16-8-20(34-28)4-3-19-7-15-27(33-19)23-10-9-21(29-23)25-13-5-17(1)31-25/h1-16H/b2-1-,4-3-,17-1-,18-2-,19-3-,20-4-,25-21-,26-22-,27-23-,28-24- 14 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/1999_Collison_RF_UA.1033741_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | C1C([C@@]2(C[C@]([C@]1(O2)C)(C#CCOC(C)OCC)[H])C)=O,UALIB-2482,"Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741,"InChI=1S/C15H22O4/c1-5-17-11(2)18-8-6-7-12-9-15(4)13(16)10-14(12,3)19-15/h11-12H,5,8-10H2,1-4H3/t11?,12-,14+,15+/m1/s1" 3 | C1C([C@@]2(C[C@]([C@]1(O2)C)(C#CCOC1OCCCC1)[H])C)=O,UALIB-2483,"Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741,"InChI=1S/C16H22O4/c1-15-11-13(17)16(2,20-15)10-12(15)6-5-9-19-14-7-3-4-8-18-14/h12,14H,3-4,7-11H2,1-2H3/t12-,14?,15+,16+/m1/s1" 4 | C1C([C@@]2(C[C@]([C@]1(O2)C)(c1ccccc1)[H])C)=O,UALIB-2484,"Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741,"InChI=1S/C14H16O2/c1-13-9-12(15)14(2,16-13)8-11(13)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-,13-,14-/m0/s1" 5 | C(OC)(=O)[C@@]1([C@@]2(CC([C@]([C@@]1(C(OC)=O)[H])(O2)C)=O)C)[H],UALIB-2485,"Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741,"InChI=1S/C12H16O6/c1-11-5-6(13)12(2,18-11)8(10(15)17-4)7(11)9(14)16-3/h7-8H,5H2,1-4H3/t7-,8+,11+,12-/m1/s1" 6 | C(OCC)(=O)[C@@]1([C@@]2(CC([C@]([C@@]1(C(OCC)=O)[H])(O2)C)=O)C)[H],UALIB-2486,"Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741,"InChI=1S/C14H20O6/c1-5-18-11(16)9-10(12(17)19-6-2)14(4)8(15)7-13(9,3)20-14/h9-10H,5-7H2,1-4H3/t9-,10+,13+,14-/m1/s1" 7 | C(OC)(=O)[C@@]1([C@@]2(CC([C@]([C@]1(C(OC)=O)[H])(O2)C)=O)C)[H],UALIB-2487,"Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741,"InChI=1S/C12H16O6/c1-11-5-6(13)12(2,18-11)8(10(15)17-4)7(11)9(14)16-3/h7-8H,5H2,1-4H3/t7-,8-,11+,12-/m1/s1" 8 | C(OCC)(=O)[C@@]1([C@@]2(CC([C@](C1)(O2)C)=O)C)[H],UALIB-2488,"Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999.",http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741,"InChI=1S/C11H16O4/c1-4-14-9(13)7-5-11(3)8(12)6-10(7,2)15-11/h7H,4-6H2,1-3H3/t7-,10+,11+/m1/s1" 9 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/1999_Collison_RF_UA.1033741_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | C1C([C@@]2(C[C@]([C@]1(O2)C)(C#CCOC(C)OCC)[H])C)=O UALIB-2482 19a Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 XRYAJSFRXMYSNI-FHCTVPRHSA-N InChI=1S/C15H22O4/c1-5-17-11(2)18-8-6-7-12-9-15(4)13(16)10-14(12,3)19-15/h11-12H,5,8-10H2,1-4H3/t11?,12-,14+,15+/m1/s1 3 | C1C([C@@]2(C[C@]([C@]1(O2)C)(C#CCOC1OCCCC1)[H])C)=O UALIB-2483 19b Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 HHTSZCQZJKXKQB-YWQJXVSHSA-N InChI=1S/C16H22O4/c1-15-11-13(17)16(2,20-15)10-12(15)6-5-9-19-14-7-3-4-8-18-14/h12,14H,3-4,7-11H2,1-2H3/t12-,14?,15+,16+/m1/s1 4 | C1C([C@@]2(C[C@]([C@]1(O2)C)(c1ccccc1)[H])C)=O UALIB-2484 35 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 RUDYRGFTVUSFJY-UBHSHLNASA-N InChI=1S/C14H16O2/c1-13-9-12(15)14(2,16-13)8-11(13)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-,13-,14-/m0/s1 5 | C(OC)(=O)[C@@]1([C@@]2(CC([C@]([C@@]1(C(OC)=O)[H])(O2)C)=O)C)[H] UALIB-2485 36a Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 DVDQMGKGLXENMZ-UFGYURQFSA-N InChI=1S/C12H16O6/c1-11-5-6(13)12(2,18-11)8(10(15)17-4)7(11)9(14)16-3/h7-8H,5H2,1-4H3/t7-,8+,11+,12-/m1/s1 6 | C(OCC)(=O)[C@@]1([C@@]2(CC([C@]([C@@]1(C(OCC)=O)[H])(O2)C)=O)C)[H] UALIB-2486 36b Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 PXHJQGSZLQXJLP-XXSPCDMZSA-N InChI=1S/C14H20O6/c1-5-18-11(16)9-10(12(17)19-6-2)14(4)8(15)7-13(9,3)20-14/h9-10H,5-7H2,1-4H3/t9-,10+,13+,14-/m1/s1 7 | C(OC)(=O)[C@@]1([C@@]2(CC([C@]([C@]1(C(OC)=O)[H])(O2)C)=O)C)[H] UALIB-2487 37 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 DVDQMGKGLXENMZ-VZJNWSLWSA-N InChI=1S/C12H16O6/c1-11-5-6(13)12(2,18-11)8(10(15)17-4)7(11)9(14)16-3/h7-8H,5H2,1-4H3/t7-,8-,11+,12-/m1/s1 8 | C(OCC)(=O)[C@@]1([C@@]2(CC([C@](C1)(O2)C)=O)C)[H] UALIB-2488 39 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 PAFIIYXGUKUNBZ-GGVZMXCHSA-N InChI=1S/C11H16O4/c1-4-14-9(13)7-5-11(3)8(12)6-10(7,2)15-11/h7H,4-6H2,1-3H3/t7-,10+,11+/m1/s1 9 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1984_Muse_DE_UA.8390647_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | ClCC1=CCCCC1 UALIB-378 1-Chloromethylcyclohexene Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 PZCCSJYFXQXAST-UHFFFAOYSA-N 3 | CC(=C)CCC(C)=O UALIB-379 5-oxo-2-methylhexene Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 VBCIOOKAKHGVMI-UHFFFAOYSA-N 4 | CC(=O)CCC1(C)CO1 UALIB-380 2-Methyl-2-(3-butanonyl)oxirane Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 GJTIGQZURAGZCN-UHFFFAOYSA-N 5 | CC(=C)CCC1(C)CO1 UALIB-381 2-Methyl-2-(2-methylbut-l-en-4-yl) oxirane Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 ROTNGJJFLIIVDI-UHFFFAOYSA-N 6 | CC1(CCC2(C)OCOO2)CO1 UALIB-382 3-methyl-3-[2-(2-methyloxiranyl)ethyl]-1,2,4-trioxalane Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 RWWZCYVWUPIIPT-UHFFFAOYSA-N 7 | COC(C)(CCC1(C)CO1)OO UALIB-383 2-methyl-1-(3-hydroperoxy-3-alkoxybut-1-yl)oxirane Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 AOKNEHYHBQJHJE-UHFFFAOYSA-N 8 | [H]OOC1CCCCO1 UALIB-384 Tetrahydro-2H-pyran-2-ylhydroperoxide Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 XYISQAQXKGUAET-UHFFFAOYSA-N 9 | [H]OOC1CCCO1 UALIB-385 Tetrahydro-2-furanylhydroperoxide Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 JSZPBTUOIOMFMS-UHFFFAOYSA-N 10 | CC(CCC(C)=O)C(O)=O UALIB-386 5-Oxo-2-methylhexanoic acid Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 RJKCQJNOJDMYEM-UHFFFAOYSA-N 11 | COC(=O)C(C)CCC(C)(OC)OC UALIB-387 Methyl 5,5-dimethoxy-2-methylhexanoate Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 KMJVGQLTNNGPRR-UHFFFAOYSA-N 12 | CO\C(O[Si](C)(C)C)=C(\C)CCC(C)(OC)OC.CO\C(O[Si](C)(C)C)=C(/C)CCC(C)(OC)OC UALIB-388 1,5,5-Trimethoxy-2-methyl-1-trimethylsiyloxyhex-l-ene Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 VVZWRMCLGWCGQO-ZGMWKFTRSA-N 13 | COC(=O)C(C)(CC(C)(OC)OC)OO[Si](C)(C)C UALIB-389 Methyl 5,5-dimethoxy-2-methyl-2-trimethylsilylperoxy hexanoate Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 UIDOMQPFBOYFEQ-UHFFFAOYSA-N 14 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2005_Tapu_D_UA.1786457_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | [H]C1=[N+](C=CN1CC(O)(C(F)(F)F)C(F)(F)F)C1=C(C)C=C(C)C=C1C UALIB-2770 84 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 QTQCOESIMSZZAV-UHFFFAOYSA-N 3 | CC1=CC(C)=C(N2C=CN3CC(O\[Cu]=C4\N(CC(O[Cu]=C23)(C(F)(F)F)C(F)(F)F)C=CN4C2=C(C)C=C(C)C=C2C)(C(F)(F)F)C(F)(F)F)C(C)=C1 UALIB-2771 88 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 OWANTIFQUKVXOZ-UHFFFAOYSA-N 4 | CC1=CC(C)=C(N2C=CN3CC(O[Ni]4(=C5N(CC(O4)(C(F)(F)F)C(F)(F)F)C=CN5C4=C(C)C=C(C)C=C4C)=C23)(C(F)(F)F)C(F)(F)F)C(C)=C1 UALIB-2772 89 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 AQUAMJQTLLNSOQ-UHFFFAOYSA-N 5 | CC1=CC(C)=C(N2C=CN3CC(O[Pd]4(=C5N(CC(O4)(C(F)(F)F)C(F)(F)F)C=CN5C4=C(C)C=C(C)C=C4C)=C23)(C(F)(F)F)C(F)(F)F)C(C)=C1 UALIB-2773 90 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 MKYDYPXZBBGICF-UHFFFAOYSA-N 6 | C\C=C(/C)C(C)(O)C1=CN(C)C(=S)N1C UALIB-2774 96 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 VKYUOOIRUHXJKZ-SOFGYWHQSA-N 7 | [H]C1(C)C(C)=C(C)C2=C1N(C)C(=S)N2C UALIB-2775 97 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 JOLVKQRIIBUDFH-UHFFFAOYSA-N 8 | C\C=C(/C)C(C)(O)C1=CN=C(Cl)N1C UALIB-2776 113 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 NSSZZIWLDJOLAD-FNORWQNLSA-N 9 | [H]C1(C)C(C)=C(C)C2=C1N(C)C(Cl)=N2 UALIB-2777 114 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 WBGRLTLDYHNQRB-UHFFFAOYSA-N 10 | F[B-](F)(F)F.[H]C1(C)C(C)=C(C)C2=C1N(C)C(Cl)=[N+]2C UALIB-2778 115 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 PLQSTDMRYULHIS-UHFFFAOYSA-N 11 | [H]C1=NC2=C(N1C)C([H])(C)C(C)=C2C UALIB-2779 106 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 CYATYMABEIUPIB-UHFFFAOYSA-N 12 | F[B-](F)(F)F.[H]C1=[N+](C)C2=C(N1C)C([H])(C)C(C)=C2C UALIB-2780 105 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 MSUODTNGYBIIQD-UHFFFAOYSA-N 13 | [H]C1=[N+](C)C2=C([C-](C)C(C)=C2C)N1C UALIB-2781 118 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 OEVARKYXQGZJLV-UHFFFAOYSA-N 14 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2018_Cassidy_SJ_UA.8051377_substances_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-961 CCCCC(CC)COC1=C(Br)C=CC(C2=CC(OCC(CC)CCCC)=C(Br)C=C2)=C1 4,4'-dibromo-3,3'-bis((2-ethylhexyl)oxy)-1,1'-biphenyl Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C28H40Br2O2/c1-5-9-11-21(7-3)19-31-27-17-23(13-15-25(27)29)24-14-16-26(30)28(18-24)32-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3 SQDCZCDMDOCOMI-UHFFFAOYSA-N SQDCZCDMDOCOMI-UHFFFAOYSA-N CCCCC(CC)COC1=C(Br)C=CC(=C1)C1=CC(OCC(CC)CCCC)=C(Br)C=C1 TRUE 3 | UALIB-962 CCCCC(CC)COC1=C(Br)C=C(I)C(C2=CC(OCC(CC)CCCC)=C(Br)C=C2I)=C1 4,4'-dibromo-5,5'-bis((2-ethylhexyl)oxy)-2,2'-diiodo-1,1'-biphenyl Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C28H38Br2I2O2/c1-5-9-11-19(7-3)17-33-27-13-21(25(31)15-23(27)29)22-14-28(24(30)16-26(22)32)34-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3 KBCIFKFXOCVEGF-UHFFFAOYSA-N KBCIFKFXOCVEGF-UHFFFAOYSA-N CCCCC(CC)COC1=C(Br)C=C(I)C(=C1)C1=CC(OCC(CC)CCCC)=C(Br)C=C1I TRUE 4 | UALIB-963 C1=CC=C2C(=C1)C1=C(C=CC=C1)[N+]21CCCCC1.O=S(=O)([O-])C(F)(F)F spiro[carbazole-9,1'-piperidin]-9-ium triflate Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C17H18N.CHF3O3S/c1-6-12-18(13-7-1)16-10-4-2-8-14(16)15-9-3-5-11-17(15)18;2-1(3,4)8(5,6)7/h2-5,8-11H,1,6-7,12-13H2;(H,5,6,7)/q+1;/p-1 KBWMTMRDRMSIPT-UHFFFAOYSA-M KBWMTMRDRMSIPT-UHFFFAOYSA-M [O-]S(=O)(=O)C(F)(F)F.C1CC[N+]2(CC1)C1=CC=CC=C1C1=C2C=CC=C1 TRUE 5 | UALIB-964 C1=CC=C2C(=C1)C1=C(C=CC=C1)[N+]21CCCCC1.[Br-] spiro[carbazole-9,1'-piperidin]-9-ium bromide Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C17H18N.BrH/c1-6-12-18(13-7-1)16-10-4-2-8-14(16)15-9-3-5-11-17(15)18;/h2-5,8-11H,1,6-7,12-13H2;1H/q+1;/p-1 PLWWGFKSJHMNSC-UHFFFAOYSA-M PLWWGFKSJHMNSC-UHFFFAOYSA-M [Br-].C1CC[N+]2(CC1)C1=CC=CC=C1C1=C2C=CC=C1 TRUE 6 | UALIB-965 CCCCC(CC)CC(CC(=O)OC)CC(=O)OC dimethyl 3-(2-ethylhexyl)pentanedioate Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C15H28O4/c1-5-7-8-12(6-2)9-13(10-14(16)18-3)11-15(17)19-4/h12-13H,5-11H2,1-4H3 ZPRRCLRNKAGFCK-UHFFFAOYSA-N ZPRRCLRNKAGFCK-UHFFFAOYSA-N CCCCC(CC)CC(CC(=O)OC)CC(=O)OC TRUE 7 | UALIB-966 CCCCC(CC)CC(CCO)CCN1C2=CC(Br)=CC=C2C2=C1C=C(Br)C=C2 3-(2-(2,7-dibromo-9H-carbazol-9-yl)ethyl)-5-ethylnonan-1-ol Cassidy, S.J. Electron-deficient heterofluorene conjugated polymers and small molecules. Ph.D. Thesis, The University of Alabama, 2018. https://ir.ua.edu/handle/123456789/5352 InChI=1S/C25H33Br2NO/c1-3-5-6-18(4-2)15-19(12-14-29)11-13-28-24-16-20(26)7-9-22(24)23-10-8-21(27)17-25(23)28/h7-10,16-19,29H,3-6,11-15H2,1-2H3 SPVUMXSIDFZMGK-UHFFFAOYSA-N SPVUMXSIDFZMGK-UHFFFAOYSA-N CCCCC(CC)CC(CCO)CCN1C2=CC(Br)=CC=C2C2=C1C=C(Br)C=C2 TRUE 8 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2009_Brown_WS_UA.2936909_substances_corrections_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | [Se]=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1 UALIB-577 Tricyclohexylphosphine (Cy3P)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 SCPJDMPQFQJFAU-UHFFFAOYSA-N 3 | [Na]OS(=O)(=O)CCCP(=[Se])(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 UALIB-578 diadamantylphosphoniumpropane sulfonated (DAPPS)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 AYDLBGXNWVMXHA-UHFFFAOYSA-M 4 | CCCCP(=[Se])(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 UALIB-579 diadamantylbutylphosphine (DABP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 CXNWMQVHDFXGAB-UHFFFAOYSA-N 5 | CC(C)(C)P(=[Se])(C(C)(C)C)C(C)(C)C UALIB-580 tri-tert-butylphoshine (TTBP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 YGWBZFDBSTZZHD-UHFFFAOYSA-N 6 | [H]P([Se])(CCCS(=O)(=O)O[Na])(C(C)(C)C)C(C)(C)C UALIB-581 di-tert-butylphosphoniumpropane sulfonated (DTBPPS)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 GENZFLUYLPINOV-UHFFFAOYSA-M 7 | CC(C)(C)P(=[Se])(CCCP(=[Se])(C(C)(C)C)C(C)(C)C)C(C)(C)C UALIB-582 di-tert-butylphosphoniumpropane (DTBPP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 CPEZSQNZBXLULY-UHFFFAOYSA-N 8 | CC(C)(C)CP(=[Se])(C(C)(C)C)C(C)(C)C UALIB-583 di-tert-butylneopentylphoshine (DTBNpP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 QFDZRGRZUOGGSY-UHFFFAOYSA-N 9 | CCCCP(=[Se])(C(C)(C)C)C(C)(C)C UALIB-584 di-tert-butylphosphoniumpropane (DTBPB)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 OSJSSGFVAMQSLE-UHFFFAOYSA-N 10 | CC(C)(C)CP(=[Se])(CC(C)(C)C)CC(C)(C)C UALIB-585 Trineopentylphosphine (TnpP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 WUJQWOQYVZGQLZ-UHFFFAOYSA-N 11 | CC(C)(C)CP(=[Se])(CC(C)(C)C)C(C)(C)C UALIB-586 tert-butyl-dineopentyl phosphine (TBDNpP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 ZSOLZQWSQBEWCW-UHFFFAOYSA-N 12 | [Se]=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 UALIB-587 Triphenylphosphine (Ph3P)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 ZFVJLNKVUKIPPI-UHFFFAOYSA-N 13 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2009_Carr_JM_UA.3220539_substances_corrections_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | C[C@@]12O[C@@H]1CC[C@@]2(O)C1=CC=CC=C1.C[C@]12O[C@H]1CC[C@]2(O)C1=CC=CC=C1 UALIB-509 (±)-2,3-Epoxy-2-methyl-1-phenylcyclopentan-1-ol Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 LWNLIDBLNZIHJR-JHUVWRRESA-N 3 | C[C@]1([C@@H](O)CCC1=O)C1=CC=CC=C1.C[C@@]1([C@H](O)CCC1=O)C1=CC=CC=C1 UALIB-510 cis-(±)-1-Keto-2-methyl-2-phenylcyclopentan-3-ol Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 BUNWKALIRHUCBG-QYNOQECCSA-N 4 | C[C@@]1(CC=C)[C@@H](O)CCC1=O.C[C@]1(CC=C)[C@H](O)CCC1=O UALIB-538 (±)-trans-3-hydroxy-2-allyl-2-methylcyclopentanone Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 MZICIOJFAKDHAO-YIQFPBIRSA-N 5 | C[C@@]1(CC=C)[C@H](CCC1=O)OS(C)(=O)=O.C[C@]1(CC=C)[C@@H](CCC1=O)OS(C)(=O)=O UALIB-539 (±)-trans-3-methanesulfonyloxy-2-allyl-2-methylcyclopentan-1-one Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 CEOZBFJHJZYLKR-KSBPLQDLSA-N 6 | COC(=O)[C@H]1CCC[C@]2(C)C(=O)CC[C@]12O UALIB-541 (1S*,2S*,6S*)-2-Methoxycarbonyl-1-hydroxy-6-methylbicyclo[4.3.0]-nonan-7-one Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 UJVIDHMDUZMBAU-FXAINCCUSA-N 7 | COC(=O)[C@H]1CCC[C@]2(C)[C@@H](CC[C@]12O)OS(C)(=O)=O UALIB-542 (1S*,2S*,6S*,7R*)-7-Methylsulfonyloxy-2-methoxycarbonyl-1-hydroxy-6-methylbicyclo[4.3.0]-nonane Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 VTINOARJDWHUIG-WFFHOREQSA-N 8 | COC(=O)[C@@H]1CCC[C@]2(C)[C@@H](CC[C@]12O)OS(C)(=O)=O UALIB-543 (1S*,2R*,6S*,7R*)-7-Methylsulfonyloxy-2-methoxycarbonyl-1-hydroxy-6-methylbicyclo[4.3.0]-nonane Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 VTINOARJDWHUIG-YGNMPJRFSA-N 9 | COC(=O)[C@H]1CC[C@]2(C)[C@H](CC[C@]12O)OS(C)(=O)=O UALIB-544 (1S*,2S*,6S*,7S*)-7-Methylsulfonyloxy-2-methoxycarbonyl-1-hydroxy-6-methylbicyclo[3.3.0]-octane Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 LLTBUEVJALYDHC-DMWPJOQESA-N 10 | COC(=O)[C@@H]1CC[C@]2(C)[C@H](CC[C@]12O)OS(C)(=O)=O UALIB-545 (1S*,2R*,6S*,7S*)-7-Methylsulfonyloxy-2-methoxycarbonyl-1-hydroxy-6-methylbicyclo[3.3.0]-octane Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 LLTBUEVJALYDHC-XPXLGCRWSA-N 11 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1988_Blazis_VJ_UA.578421_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CCCC[C@H]1CC(=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C UALIB-2859 6 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 UIIYGWVRIDUFHR-QWHCGFSZSA-N 3 | CC[C@H]1CC(=O)O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 UALIB-2860 8 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 IGWXMWLYOINHID-GBXCKJPGSA-N 4 | CC(C)[C@H]1CC(=O)O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 UALIB-2861 9 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 LZYBMFALXHCTNY-JWQCQUIFSA-N 5 | CCC[C@H]1CC(=O)O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 UALIB-2862 10 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 NQUFBWOJGTXEIU-SQJMNOBHSA-N 6 | C[C@H]1CC(=O)O[C@@H]1CO UALIB-2863 14 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 FBTOCHKZAQZWSO-CRCLSJGQSA-N 7 | CC[C@H]1CC(=O)O[C@@H]1CO UALIB-2864 15 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 OWWNFBHKAIKEOO-NTSWFWBYSA-N 8 | CC(C)[C@H]1CC(=O)O[C@@H]1CO UALIB-2865 16 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 ZJLRHKUWYSGGNX-RNFRBKRXSA-N 9 | CCC[C@H]1CC(=O)O[C@@H]1CO UALIB-2866 17 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 SHCOEOOUCSUSIF-NKWVEPMBSA-N 10 | CCCC[C@H]1CC(=O)O[C@@H]1CO UALIB-2867 18 Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 SKJUEUZKMLSUQQ-JGVFFNPUSA-N 11 | C[C@H]1CC(=O)O[C@@H]1COC(C)=O.C[C@H]1CC(=O)O[C@H]1COC(C)=O UALIB-2868 21 (mixture) Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 MBDSQHSEYDDWBU-WZHYLXEZSA-N 12 | CC[C@H]1CC(=O)O[C@@H]1COC(C)=O.CC[C@H]1CC(=O)O[C@H]1COC(C)=O UALIB-2869 22 (mixture) Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 SCXGVIRGTHYZDO-QPJLITDASA-N 13 | CC(C)[C@H]1CC(=O)O[C@@H]1COC(C)=O.CC(C)[C@H]1CC(=O)O[C@H]1COC(C)=O UALIB-2870 23 (mixture) Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. Thesis, The University of Alabama, 1988. https://ir.ua.edu/handle/123456789/6584 VVPVZLHHYWGZKA-GPZNDTQBSA-N 14 | CCCC[C@H]1CC(=O)O[C@@H]1COC(C)=O.CCCC[C@H]1CC(=O)O[C@H]1COC(C)=O UALIB-2871 24 (mixture) Blazis, V.J. Chemistry of Butenolides Derived from D-Ribonolactone. M.S. 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Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 InChI=1S/C6H4F6N2/c1-14-4(6(10,11)12)2-3(13-14)5(7,8)9/h2H,1H3 FMDJFVCWPSQBQG-UHFFFAOYSA-N FMDJFVCWPSQBQG-UHFFFAOYSA-N CN1N=C(C=C1C(F)(F)F)C(F)(F)F TRUE 7 | UALIB-1744 C[Si](C)(C)C1=CN=N[NH]1 126 Gurau, G. New developments in carbene and nitrene chemistry. Ph.D. Thesis, The University of Alabama, 2007. http://library.ua.edu/vwebv/holdingsInfo?bibId=2195404 InChI=1S/C5H11N3Si/c1-9(2,3)5-4-6-8-7-5/h4H,1-3H3,(H,6,7,8) SJZNRVUBNAJWQA-UHFFFAOYSA-N SJZNRVUBNAJWQA-UHFFFAOYSA-N [H]N1N=NC=C1[Si](C)(C)C TRUE 8 | UALIB-1745 CN1N=NC=C1[Si](C)(C)C 127 Gurau, G. New developments in carbene and nitrene chemistry. 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Ph.D. Thesis, The University of Alabama, 1992.",http://library.ua.edu/vwebv/holdingsInfo?bibId=761592,"InChI=1S/C49H85N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(53)57-40-43(61-47(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-59-49(56)58-39-42-35-36-45(60-42)52-38-37-44(50)51-48(52)55/h35-38,42-43,45H,3-34,39-41H2,1-2H3,(H2,50,51,55)/t42-,43?,45+/m0/s1" 11 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1984_Waites_WJ_UA.295348_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C12 UALIB-2180 2, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 YLKVHYZMEPCMDO-XNWPKKHHSA-N 3 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)N1C=NC2=C(N)N=CN=C12 UALIB-2181 3, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 XERXHSJOIUTEBZ-DFYYWFRZSA-N 4 | CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C12 UALIB-2182 4a, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 FWMPWRPYRSFWHH-NSAZKJPHSA-N 5 | CCC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C12 UALIB-2183 4b, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 HSQMXDIYGXXWBG-LOODEUFTSA-N 6 | CCCC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C12 UALIB-2184 4c, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 IFBXVKDHZLOGQT-JWIQCUOBSA-N 7 | CCCCC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C12 UALIB-2185 4d, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 AILVPSMFGMKWRW-LLHPUKMZSA-N 8 | CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=CN=C12 UALIB-2186 5a, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 WEPFJYPAGFIIKF-QRKAXHLRSA-N 9 | CCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=CN=C12 UALIB-2187 5b, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 ZJGJHHKPRTUHSO-FAYBLGNRSA-N 10 | CCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=CN=C12 UALIB-2188 5c, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 ZFVXOVJSEIPINR-BKWHQTBESA-N 11 | CCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=CN=C12 UALIB-2189 5d, Figure 9 Waites, W.J. Synthesis and evaluation of a series of 2'-O-Acyl derivatives of 9-(Beta-D-arabinofuranosyl)adenine as antiherpes agents. M.S. Thesis, The University of Alabama, 1984. http://library.ua.edu/vwebv/holdingsInfo?bibId=295348 GCTYFBHNQFEDDZ-UPSWMWPXSA-N 12 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2011_Runyon_JW_UA.3566455_substances_dative_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C=CN3CC(O[Ru](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1023 ruthenium complex 56 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 MAVYSTUNWBUQJS-UHFFFAOYSA-N 3 | C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.FC(F)(F)C1(CN2C=CN3CC(O[Ru](O1)(=CC1=CC=CC=C1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1024 ruthenium alkylidene 59 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 AHMHBNHPZURXLH-UHFFFAOYSA-N 4 | C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.FC(F)(F)C1(CN2C(Cl)=C(Cl)N3CC(O[Ru](O1)(=CC1=CC=CC=C1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1025 ruthenium alkylidene 60 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 GZBIRAAGZUGHQJ-UHFFFAOYSA-N 5 | C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.FC(F)(F)C1(CN2C(=C(N3CC(O[Ru](O1)(=CC1=CC=CC=C1)=C23)(C(F)(F)F)C(F)(F)F)C1=CC=CC=C1)C1=CC=CC=C1)C(F)(F)F UALIB-1026 ruthenium alkylidene 61 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 OMWWYTYWQUVNEK-UHFFFAOYSA-N 6 | C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.FC(F)(F)C1(CN2C3=CC=CC=C3N3CC(O[Ru](O1)(=CC1=CC=CC=C1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1027 ruthenium alkylidene 62 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 MITUAVTYHSMQAD-UHFFFAOYSA-N 7 | C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.FC(F)(F)C1(CN2C=NN3CC(O[Ru](O1)(=CC1=CC=CC=C1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1028 ruthenium alkylidene 63 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 VFGJPMDGSONKPN-UHFFFAOYSA-N 8 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C=CN3CC(O[Fe](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1029 iron complex 65 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 DJUBRGAOMUYNEB-UHFFFAOYSA-N 9 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C(Cl)=C(Cl)N3CC(O[Fe](O1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1030 iron complex 66 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 GPIDHFLTFUCDJD-UHFFFAOYSA-N 10 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.FC(F)(F)C1(CN2C(Cl)=C(Cl)N3CC(O[Fe](O1)(=CC1=CC=CC=C1)=C23)(C(F)(F)F)C(F)(F)F)C(F)(F)F UALIB-1031 iron alkylidene 68 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 IUGHIRSLWBOOED-UHFFFAOYSA-N 11 | CN1[C]N(C)C(C)=C1C.FC(F)(F)C1(O[Si]2(OC(C3=C2C=CC=C3)(C(F)(F)F)C(F)(F)F)C2=C1C=CC=C2)C(F)(F)F |c:6,18,21,23,34,37,39,^3:2| UALIB-1032 spirosilane 37 Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. https://ir.ua.edu/handle/123456789/1045 JKZDIDBJPHJMBJ-UHFFFAOYSA-N 12 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2000_Han_M_UA.1130335_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CN(CCO)C1=CC(=O)C(=CC1=O)N(C)CCO UALIB-993 2,5-Bis(N-2-hydroxyethyl-N-methylamino)-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 RQFHZLBSLFXBFM-UHFFFAOYSA-N 3 | CCN(CCO)C1=CC(=O)C(=CC1=O)N(CC)CCO UALIB-994 2,5-Bis(N-2-hydroxyethyl-N-ethylamino)-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 CANMGMCDOLOYIX-UHFFFAOYSA-N 4 | CCCN(CCO)C1=CC(=O)C(=CC1=O)N(CCC)CCO UALIB-995 2,5-Bis(N-2-hydroxyethyl-N-propylamino)-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 LVAXIIRCIYEGNR-UHFFFAOYSA-N 5 | CN(CCOC(=O)NC1=CC=C(C)C=C1)C1=CC(=O)C(=CC1=O)N(C)CCOC(=O)NC1=CC=C(C)C=C1 UALIB-996 AQU-1 Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 LKFYENQVDJMXPC-UHFFFAOYSA-N 6 | CN(C)C1=CC(=O)C(=CC1=O)N(C)C UALIB-997 2,5-Bis(N,N’-dimethyl)-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 BZZIJKWURTYMLH-UHFFFAOYSA-N 7 | CCN(CC)C1=CC(=O)C(=CC1=O)N(CC)CC UALIB-998 2,5-Bis(N,N’-diethyl)-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 IHZMGBPXYBCYFI-UHFFFAOYSA-N 8 | CN(C)C1=C(Cl)C(=O)C(N(C)C)=C(Cl)C1=O UALIB-999 2,5-Bis(N,N’-dimethyl)-3,6-dichloro-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 GRVLDMQTFHARBT-UHFFFAOYSA-N 9 | CCN(CC)C1=C(Cl)C(=O)C(N(CC)CC)=C(Cl)C1=O UALIB-1000 2,5-Bis(N,N’-diethyl)-3,6-dichloro-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 OQOOCJFEYRUERJ-UHFFFAOYSA-N 10 | NC1=CC=C(CC2=CC=C(NC3=CC(=O)C(NC4=CC=C(CC5=CC=C(N)C=C5)C=C4)=CC3=O)C=C2)C=C1 UALIB-1001 2,5-Bis(4,4’-methylene dianiline)-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 QIUADAKQQRDWER-UHFFFAOYSA-N 11 | NC1=CC=C(OC2=CC=C(NC3=CC(=O)C(NC4=CC=C(OC5=CC=C(N)C=C5)C=C4)=CC3=O)C=C2)C=C1 UALIB-1002 2,5-Bis(4,4’-oxydianiline)-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 CWCXWNPDSYLARV-UHFFFAOYSA-N 12 | O=C1C=C(NC2=CC=C(CC3=CC=CC=C3)C=C2)C(=O)C=C1NC1=CC=C(CC2=CC=CC=C2)C=C1 UALIB-1003 2,5-Bis(4,4’-benzyl aniline)-1,4-benzoquinone Han, M. Synthesis and characterization of amine-quinone polymides and their uses in corrosion protection. Ph.D. Thesis, The University of Alabama, 2000. http://library.ua.edu/vwebv/holdingsInfo?bibId=1130335 MUIMTZCCABIPOG-UHFFFAOYSA-N 13 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1990_Cragg_PJ_UA.708581_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | C(\C=C\C1=CC=CC=C1)N1CCOCCOCCOCCOCC1 UALIB-2357 N-Cinnamyl aza-15-crown-5 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 OGKGVHUNQULMJX-QPJJXVBHSA-N 3 | [K+].F[P-](F)(F)(F)(F)F.C(\C=C\C1=CC=CC=C1)N1CCOCCOCCOCCOCC1 UALIB-2358 N-Cinnamyl aza-15-crown-5.KPF6 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 ODNYMTNBLCPNJU-RDRKJGRWSA-N 4 | C(\C=C\C1=CC=CC=C1)N1CCOCCOCCOCCOCCOCC1 UALIB-2359 N-Cinnamyl aza-18-crown-6 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 JFNJSWSKOWSWKO-QPJJXVBHSA-N 5 | [K+].F[P-](F)(F)(F)(F)F.C(\C=C\C1=CC=CC=C1)N1CCOCCOCCOCCOCCOCC1 UALIB-2360 N-Cinnamyl aza-18-crown-6.KPF6 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 SYFCKWMEAZFISJ-RDRKJGRWSA-N 6 | O=C(\C=C\C1=CC=CC=C1)N1CCOCCOCCOCCOCC1 UALIB-2361 N-Cinnamoyl aza-15-crown-5 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 QTUXDFFCFVHLSB-VOTSOKGWSA-N 7 | O=C(\C=C\C1=CC=CC=C1)N1CCOCCOCCOCCOCCOCC1 UALIB-2362 N-Cinnamoyl aza-18-crown-6 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 VIHASUXCHDDQNH-VOTSOKGWSA-N 8 | C=CCN1CCOCCOCCOCCOCC1 UALIB-2363 N-Allyl aza-15-crown-5 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 YLVVBENHVUBDBL-UHFFFAOYSA-N 9 | C=CCN1CCOCCOCCOCCOCCOCC1 UALIB-2364 N-Allyl aza-18-crown-6 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 FEPQERSSODAYKX-UHFFFAOYSA-N 10 | C\C=C\CN1CCOCCOCCOCCOCC1 UALIB-2365 N-Crotyl aza-15-crown-5 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 PTSAYWPOBNHVSY-NSCUHMNNSA-N 11 | C\C=C\CN1CCOCCOCCOCCOCCOCC1 UALIB-2366 N-Crotyl aza-18-crown-6 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 LLYQJJOCDMZJMR-NSCUHMNNSA-N 12 | C(CN1CCOCCOCCOCCOCC1)C1OCCCO1 UALIB-2367 N-Ethyl dioxane aza-15-crown-5 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 KAWBVBLIYNDBAU-UHFFFAOYSA-N 13 | C(\C=C\CC1=CC=CC1)N1CCOCCOCCOCCOCC1 UALIB-2368 N-Crotylcyclopentadienyl aza-15-crown-5 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 PDJPJLZSAGDPRJ-ONEGZZNKSA-N 14 | C(\C=C\CC1=CC=CC1)N1CCOCCOCCOCCOCCOCC1 UALIB-2369 N-Crotylcyclopentadienyl aza-18-crown-6 Cragg, P.J. Azacrowns and their derivatives: a synthetic and structural investigation. Ph.D. Thesis, The University of Alabama, 1990. http://library.ua.edu/vwebv/holdingsInfo?bibId=708581 UZEPKQNNTAWHGY-ONEGZZNKSA-N 15 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/1992_Yan_S_UA.761592_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | O[C@@]([C@@](O)([H])[C@@]1(OC(OC1)(C)C)[H])([C@]1(COC(O1)(C)C)[H])[H] UALIB-2157 79 Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 ODYBCPSCYHAGHA-ZYUZMQFOSA-N InChI=1S/C12H22O6/c1-11(2)15-5-7(17-11)9(13)10(14)8-6-16-12(3,4)18-8/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1 3 | C1OC(OC1CO)(C)C UALIB-2158 80 Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 RNVYQYLELCKWAN-UHFFFAOYSA-N InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3 4 | C1OC(OC1COCc1ccccc1)(C)C UALIB-2159 81 Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 DBFDSKSLTCMIPB-UHFFFAOYSA-N InChI=1S/C13H18O3/c1-13(2)15-10-12(16-13)9-14-8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3 5 | OC(COCc1ccccc1)CO UALIB-2160 82 Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 LWCIBYRXSHRIAP-UHFFFAOYSA-N InChI=1S/C10H14O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2 6 | C(CCCCCCCCCCCCCCCC)C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COCc1ccccc1)=O UALIB-2161 83 Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 ZNFWQBHGTAKSQU-UHFFFAOYSA-N InChI=1S/C46H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-45(47)50-42-44(41-49-40-43-36-32-31-33-37-43)51-46(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,44H,3-30,34-35,38-42H2,1-2H3 7 | C(C(OC(=O)CCCCCCCCCCCCCCCCC)CO)OC(=O)CCCCCCCCCCCCCCCCC UALIB-2162 84 Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 UHUSDOQQWJGJQS-UHFFFAOYSA-N InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3 8 | C(C(OC(=O)CCCCCCCCCCCCCCCCC)COC(OC[C@]1(O[C@@]([n]2c3c(C(N\C=N/3)=O)nc2)(CC1)[H])[H])=O)OC(=O)CCCCCCCCCCCCCCCCC UALIB-2163 77a Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 SLSGDZMKXDXITE-ALRJJGGSSA-N InChI=1S/C50H86N4O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(55)59-38-43(63-46(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-61-50(58)60-37-42-35-36-44(62-42)54-41-53-47-48(54)51-40-52-49(47)57/h40-44H,3-39H2,1-2H3,(H,51,52,57)/t42-,43?,44+/m0/s1 9 | C(C(OC(=O)CCCCCCCCCCCCCCCCC)COC(OC[C@]1(O[C@@](N2C(NC(\C(=C/2)C)=O)=O)(\C=C/1)[H])[H])=O)OC(=O)CCCCCCCCCCCCCCCCC UALIB-2164 77b Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 TXSFVDFFCLVQCC-WKHISFPYSA-N InChI=1S/C50H86N2O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46(53)58-40-44(62-47(54)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-60-50(57)59-39-43-36-37-45(61-43)52-38-42(3)48(55)51-49(52)56/h36-38,43-45H,4-35,39-41H2,1-3H3,(H,51,55,56)/t43-,44?,45+/m0/s1 10 | C(C(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)OC[C@]1(O[C@](\C=C/1)(N1\C=C/C(=N\C1=O)N)[H])[H])OC(=O)CCCCCCCCCCCCCCCCC UALIB-2165 77c Yan, S. Chemistry of anti-aids and anticancer compounds. Ph.D. Thesis, The University of Alabama, 1992. http://library.ua.edu/vwebv/holdingsInfo?bibId=761592 JKFSRQIATASCAD-XSAFFNKPSA-N InChI=1S/C49H85N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(53)57-40-43(61-47(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-59-49(56)58-39-42-35-36-45(60-42)52-38-37-44(50)51-48(52)55/h35-38,42-43,45H,3-34,39-41H2,1-2H3,(H2,50,51,55)/t42-,43?,45+/m0/s1 11 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1999_Paige_MA_UA.1069492_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | COC=C=C UALIB-1514 17 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 RRWJXAJEGRDMQH-UHFFFAOYSA-N 3 | [H]C(=O)CCCC=C UALIB-1515 29 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 USLRUYZDOLMIRJ-UHFFFAOYSA-N 4 | COC(=C=C)C(O)CCCC=C UALIB-1516 30 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 HSUKVYKNHFTSLA-UHFFFAOYSA-N 5 | C=CCCCC1OCCC1=O UALIB-1517 27 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 RXYWXUSHBVWEJL-UHFFFAOYSA-N 6 | C=CCCCC1OC=CC1=O UALIB-1518 10a Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 IHZDBGCYQHUGHL-UHFFFAOYSA-N 7 | COCC#CSC1=CC=CC=C1 UALIB-1519 32 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 XUSPWSBDWXSPHZ-UHFFFAOYSA-N 8 | OCC#C UALIB-1520 36 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 TVDSBUOJIPERQY-UHFFFAOYSA-N 9 | CCOC(C)OCC1=CC(CC)=NO1 UALIB-1521 38 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 VIEDHSKTDKJZMX-UHFFFAOYSA-N 10 | CC1=NOC(CO)=C1 UALIB-1522 22a Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 OFSDWHRZVRCPBR-UHFFFAOYSA-N 11 | CCC1=CC(=O)CO1 UALIB-1523 23a Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 RFBRUWXWGVDEMB-UHFFFAOYSA-N 12 | CC1=CC(=O)C(C)(CC=C)O1 UALIB-1524 12a Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 FLDCMSAYWFUGJH-UHFFFAOYSA-N 13 | [H]C1([H])[C@@]2([H])CC3C(=O)C1(C)OC23C UALIB-1525 13a Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 MXESIFRMRYUMGK-DOCOQKPTSA-N 14 | BrC1=COC=C1 UALIB-1526 42a Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 LXWLEQZDXOQZGW-UHFFFAOYSA-N 15 | C[Si](C)(C)OO[Si](C)(C)C UALIB-1527 45 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 XPEMYYBBHOILIJ-UHFFFAOYSA-N 16 | COC(=O)\C=C\CI UALIB-1528 6b Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 CQXZCMOTWVQDLY-NSCUHMNNSA-N 17 | [H][C@]1(C[C@@]1([H])[C@@]1(C)OC(C)=CC1=O)C(=O)OC.[H][C@@]1(C[C@]1([H])[C@@]1(C)OC(C)=CC1=O)C(=O)OC UALIB-1529 8a and 8b Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 JMSOTGZQVRPBKH-NJBUCWNZSA-N 18 | COC(=O)\C=C\CC1(C)OC(C)=CC1=O UALIB-1530 7 Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492 RFYXNFOLQIRVIQ-SNAWJCMRSA-N 19 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2005_Tapu_D_UA.1786457_substances_datives_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-2782 C1=C\CC/C=C\CC/1.CC1=CC(C)=C(N2C=CN3CC(C(F)(F)F)(C(F)(F)F)O[Rh]=C32)C(C)=C1 86 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C16H15F6N2O.C8H12.Rh/c1-10-6-11(2)13(12(3)7-10)24-5-4-23(9-24)8-14(25,15(17,18)19)16(20,21)22;1-2-4-6-8-7-5-3-1;/h4-7H,8H2,1-3H3;1-2,7-8H,3-6H2;/q-1;;+1/b;2-1-,8-7-; MOOKMTNYLATYEF-GHDUESPLSA-N MOOKMTNYLATYEF-GHDUESPLSA-N C1C\C=C/CC\C=C/1.CC1=CC(C)=C(N2C=CN3CC(O[Rh]=C23)(C(F)(F)F)C(F)(F)F)C(C)=C1 TRUE 3 | UALIB-2783 C1=C\CC/C=C\CC/1.CC1=CC(C)=C(N2C=CN3CC(C(F)(F)F)(C(F)(F)F)O[Ir]=C32)C(C)=C1 87 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C16H15F6N2O.C8H12.Ir/c1-10-6-11(2)13(12(3)7-10)24-5-4-23(9-24)8-14(25,15(17,18)19)16(20,21)22;1-2-4-6-8-7-5-3-1;/h4-7H,8H2,1-3H3;1-2,7-8H,3-6H2;/q-1;;+1/b;2-1-,8-7-; UPEADQSGFJAHBI-GHDUESPLSA-N UPEADQSGFJAHBI-GHDUESPLSA-N C1C\C=C/CC\C=C/1.CC1=CC(C)=C(N2C=CN3CC(O[Ir]=C23)(C(F)(F)F)C(F)(F)F)C(C)=C1 TRUE 4 | UALIB-2784 CC1=C(C)[C-](C)C2=C1N(C)C(=S)N2C.CC1=C(C)[C-](C)C2=C1N(C)C(=S)N2C.[Fe+2] 98 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/2C11H15N2S.Fe/c2*1-6-7(2)9-10(8(6)3)13(5)11(14)12(9)4;/h2*1-5H3;/q2*-1;+2 VXBWGUADZUKJLV-UHFFFAOYSA-N VXBWGUADZUKJLV-UHFFFAOYSA-N [Fe++].C[C-]1C(C)=C(C)C2=C1N(C)C(=S)N2C.C[C-]1C(C)=C(C)C2=C1N(C)C(=S)N2C TRUE 5 | UALIB-2785 CC1=C(C)[C-](C)C(C)=C1C.CC1=C(C)[C-](C)C2=C1[N+](C)=CN2C.O=S(=O)([O-])C(F)(F)F.[Ru+2] 121 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C11H16N2.C10H15.CHF3O3S.Ru/c1-7-8(2)10-11(9(7)3)13(5)6-12(10)4;1-6-7(2)9(4)10(5)8(6)3;2-1(3,4)8(5,6)7;/h6H,1-5H3;1-5H3;(H,5,6,7);/q;-1;;+2/p-1 SMOKPKOFRPADOO-UHFFFAOYSA-M SMOKPKOFRPADOO-UHFFFAOYSA-M [Ru++].[O-]S(=O)(=O)C(F)(F)F.C[C-]1C(C)=C(C)C(C)=C1C.[H]C1=[N+](C)C2=C([C-](C)C(C)=C2C)N1C TRUE 6 | UALIB-2786 CC1=C(C)[C-](C)C(C)=C1C.CC1=C(C)[C-](C)C2=C1N(C)C(=S)N2C.[Ru+2] 127 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C11H15N2S.C10H15.Ru/c1-6-7(2)9-10(8(6)3)13(5)11(14)12(9)4;1-6-7(2)9(4)10(5)8(6)3;/h1-5H3;1-5H3;/q2*-1;+2 GUQZCDLRKDRMGL-UHFFFAOYSA-N GUQZCDLRKDRMGL-UHFFFAOYSA-N [Ru++].C[C-]1C(C)=C(C)C(C)=C1C.C[C-]1C(C)=C(C)C2=C1N(C)C(=S)N2C TRUE 7 | UALIB-2787 CC1=C(C)[C-](C)C(C)=C1C.CC1=C(C)[C-](C)C2=C1[N+](C)=C(Cl)N2C.O=S(=O)([O-])C(F)(F)F.[Ru+2] 133 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C11H15ClN2.C10H15.CHF3O3S.Ru/c1-6-7(2)9-10(8(6)3)14(5)11(12)13(9)4;1-6-7(2)9(4)10(5)8(6)3;2-1(3,4)8(5,6)7;/h1-5H3;1-5H3;(H,5,6,7);/q;-1;;+2/p-1 OYJKPSUYPRGBGA-UHFFFAOYSA-M OYJKPSUYPRGBGA-UHFFFAOYSA-M [Ru++].[O-]S(=O)(=O)C(F)(F)F.C[C-]1C(C)=C(C)C(C)=C1C.C[C-]1C(C)=C(C)C2=C1N(C)C(Cl)=[N+]2C TRUE 8 | UALIB-2788 C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC1=C(C)[C-](C)C(C)=C1C.CC1=C(C)[C-](C)C2=C1N(C)C(=[Pd+]Cl)N2C.O=S(=O)([O-])C(F)(F)F.[Ru+2] 134 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/2C18H15P.C11H15N2.C10H15.CHF3O3S.ClH.Pd.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-8(2)10-11(9(7)3)13(5)6-12(10)4;1-6-7(2)9(4)10(5)8(6)3;2-1(3,4)8(5,6)7;;;/h2*1-15H;1-5H3;1-5H3;(H,5,6,7);1H;;/q;;2*-1;;;2*+2/p-2 DOAOAQHVNJBUKU-UHFFFAOYSA-L DOAOAQHVNJBUKU-UHFFFAOYSA-L [Ru++].[O-]S(=O)(=O)C(F)(F)F.C[C-]1C(C)=C(C)C(C)=C1C.C[C-]1C(C)=C(C)C2=C1N(C)C(=[Pd+]Cl)N2C.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1 TRUE 9 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1999_Collison_RF_UA.1033741_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | CCOC(C)OCC#CCCO UALIB-2466 17a Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 DSVSPMFMVZWPOO-UHFFFAOYSA-N 3 | CCOC(C)OCC#CCCOS(C)(=O)=O UALIB-2467 17b Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 CGSCKBDUOREVAH-UHFFFAOYSA-N 4 | CCOC(C)OCC#CCCI UALIB-2468 17c Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 GLDNOTLKURTPCU-UHFFFAOYSA-N 5 | OCCC#CCOC1CCCCO1 UALIB-2469 17d Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 QGMANNYLVWXDNX-UHFFFAOYSA-N 6 | CS(=O)(=O)OCCC#CCOC1CCCCO1 UALIB-2470 17e Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 GYAVUALISDPFEN-UHFFFAOYSA-N 7 | ICCC#CCOC1CCCCO1 UALIB-2471 17f Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 IEQZYJKDFCSJCO-UHFFFAOYSA-N 8 | CCOC(C)OCC#CC=C UALIB-2472 18a Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 TVDOOLGHRHSONF-UHFFFAOYSA-N 9 | C=CC#CCOC1CCCCO1 UALIB-2473 18b Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 RFKSRQQLICSNMH-UHFFFAOYSA-N 10 | CC1=CC(O[Si](C)(C)C)=C(C)O1 UALIB-2474 38 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 CNEDLNAIYYCNME-UHFFFAOYSA-N 11 | CCOC(=O)CCC1(C)OC(C)=CC1=O UALIB-2475 40 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 REIQMPBLIGEEAF-UHFFFAOYSA-N 12 | COC(=O)CC(C(=O)OC)C1(C)OC(C)=CC1=O UALIB-2476 41 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 PJEGJMJVGNYGAK-UHFFFAOYSA-N 13 | CC(=O)CCC1(C)OC(C)=CC1=O UALIB-2477 42 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 WEGFTQFOOLRZAN-UHFFFAOYSA-N 14 | [H]C(=O)CCC1(C)OC(C)=CC1=O UALIB-2478 43 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 ZZLDOPSNDNCSCL-UHFFFAOYSA-N 15 | COC(=O)\C=C\C1(C)OC(C)=CC1=O UALIB-2479 44 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 GAIKCRXGLYNEIP-SNAWJCMRSA-N 16 | COC(=O)\C=C(/C(=O)OC)C1(C)OC(C)=CC1=O UALIB-2480 45 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 UVPZKMFXRSCLIQ-SOFGYWHQSA-N 17 | CCOC(=O)\C=C(/C)C1(C)OC(C)=CC1=O UALIB-2481 46 Collison, R.F. Anion-assisted [4 + 2]-cycloadditions of 3(2H)-furanones and related compounds. Ph.D. Thesis, The University of Alabama, 1999. http://library.ua.edu/vwebv/holdingsInfo?bibId=1033741 WPGHPAFBBZJOSB-SOFGYWHQSA-N 18 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2003_Western_EC_UA.1632944_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | NC1=C2N=C(N([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1)C1=CC=CC=C1 UALIB-2166 8PhdA Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 BLYRKJBYXSDVJO-QJPTWQEYSA-N 3 | COC1=CC=C(C=C1)C1=NC2=C(N)N=CN=C2N1[C@H]1C[C@H](O)[C@@H](CO)O1 UALIB-2167 8MeOPhdA Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 DFIUPRQDDZENDP-YNEHKIRRSA-N 4 | CC1=CC=C(C=C1)C1=NC2=C(N)N=CN=C2N1[C@H]1C[C@H](O)[C@@H](CO)O1 UALIB-2168 p-TolyldA Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 AZAYZDXZDKSDGI-YNEHKIRRSA-N 5 | NC1=C2N=C(N([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1)C1=CC=C(CO)C=C1 UALIB-2169 8HOCH2PhdA Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 RXMBFWSZFFGQNQ-YNEHKIRRSA-N 6 | NC1=C2N=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1)C1=CC=CC=C1 UALIB-2170 8PhA Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 VPKLCUYVISQZJY-UBEDBUPSSA-N 7 | COC1=CC=C(C=C1)C1=NC2=C(N)N=CN=C2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O UALIB-2171 8MeOPhA Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 OKPNPELXKRMPQE-CNEMSGBDSA-N 8 | NC1=C2N=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1)C1=CC=C(F)C=C1 UALIB-2172 8FPhA Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 DXAQHZLMAIYZHC-UBEDBUPSSA-N 9 | OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C1=CC=CC=C1 UALIB-2173 5PhdU Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 GLRAEFXZTFJYRZ-YNEHKIRRSA-N 10 | COC1=CC=C(C=C1)C1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O UALIB-2174 5-MeOPhdU Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 GXUBSLJTNRPALI-BFHYXJOUSA-N 11 | OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C1=CC=C(F)C=C1 UALIB-2175 5FPhdU Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 XTDIYPCUWJPSBT-YNEHKIRRSA-N 12 | OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C2=CC=CS2)C(=O)NC1=O UALIB-2176 5-(2-Thienyl)-2’-deoxyuridine Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 PCDQBRGMSMVLDZ-IQJOONFLSA-N 13 | NC1=NC2=C(N=C(N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=CC=CC=C2)C(=O)N1 UALIB-2177 8PhG Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 FWLOQXDDYNQZAV-ORXWAGORSA-N 14 | COC1=CC=C(C=C1)C1=NC2=C(N=C(N)NC2=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O UALIB-2178 8MeOPhG Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 MJDNLRDARLQJAS-UBEDBUPSSA-N 15 | NC1=NC2=C(N=C(N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=CC=C(F)C=C2)C(=O)N1 UALIB-2179 8FPhG Western, E.C. Efficient modification of nucleosides using Suzuki-Miyaura coupling in aqueous media. M.S. Thesis, The University of Alabama, 2003. http://library.ua.edu/vwebv/holdingsInfo?bibId=1632944 COHAXVIGVNCDPX-ORXWAGORSA-N 16 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/1984_Muse_DE_UA.8390647_substances_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEY MATCH? 2 | UALIB-378 ClCC1=CCCCC1 1-Chloromethylcyclohexene Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C7H11Cl/c8-6-7-4-2-1-3-5-7/h4H,1-3,5-6H2 PZCCSJYFXQXAST-UHFFFAOYSA-N PZCCSJYFXQXAST-UHFFFAOYSA-N ClCC1=CCCCC1 TRUE 3 | UALIB-379 C=C(C)CCC(C)=O 5-oxo-2-methylhexene Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3 VBCIOOKAKHGVMI-UHFFFAOYSA-N VBCIOOKAKHGVMI-UHFFFAOYSA-N CC(=C)CCC(C)=O TRUE 4 | UALIB-380 CC(=O)CCC1(C)CO1 2-Methyl-2-(3-butanonyl)oxirane Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C7H12O2/c1-6(8)3-4-7(2)5-9-7/h3-5H2,1-2H3 GJTIGQZURAGZCN-UHFFFAOYSA-N GJTIGQZURAGZCN-UHFFFAOYSA-N CC(=O)CCC1(C)CO1 TRUE 5 | UALIB-381 C=C(C)CCC1(C)CO1 2-Methyl-2-(2-methylbut-l-en-4-yl) oxirane Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C8H14O/c1-7(2)4-5-8(3)6-9-8/h1,4-6H2,2-3H3 ROTNGJJFLIIVDI-UHFFFAOYSA-N ROTNGJJFLIIVDI-UHFFFAOYSA-N CC(=C)CCC1(C)CO1 TRUE 6 | UALIB-382 CC1(CCC2(C)OCOO2)CO1 3-methyl-3-[2-(2-methyloxiranyl)ethyl]-1,2,4-trioxalane Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C8H14O4/c1-7(5-9-7)3-4-8(2)10-6-11-12-8/h3-6H2,1-2H3 RWWZCYVWUPIIPT-UHFFFAOYSA-N RWWZCYVWUPIIPT-UHFFFAOYSA-N CC1(CCC2(C)OCOO2)CO1 TRUE 7 | UALIB-383 COC(C)(CCC1(C)CO1)OO 2-methyl-1-(3-hydroperoxy-3-alkoxybut-1-yl)oxirane Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C8H16O4/c1-7(6-11-7)4-5-8(2,10-3)12-9/h9H,4-6H2,1-3H3 AOKNEHYHBQJHJE-UHFFFAOYSA-N AOKNEHYHBQJHJE-UHFFFAOYSA-N COC(C)(CCC1(C)CO1)OO TRUE 8 | UALIB-384 OOC1CCCCO1 Tetrahydro-2H-pyran-2-ylhydroperoxide Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C5H10O3/c6-8-5-3-1-2-4-7-5/h5-6H,1-4H2 XYISQAQXKGUAET-UHFFFAOYSA-N XYISQAQXKGUAET-UHFFFAOYSA-N [H]OOC1CCCCO1 TRUE 9 | UALIB-385 OOC1CCCO1 Tetrahydro-2-furanylhydroperoxide Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C4H8O3/c5-7-4-2-1-3-6-4/h4-5H,1-3H2 JSZPBTUOIOMFMS-UHFFFAOYSA-N JSZPBTUOIOMFMS-UHFFFAOYSA-N [H]OOC1CCCO1 TRUE 10 | UALIB-386 CC(=O)CCC(C)C(=O)O 5-Oxo-2-methylhexanoic acid Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C7H12O3/c1-5(7(9)10)3-4-6(2)8/h5H,3-4H2,1-2H3,(H,9,10) RJKCQJNOJDMYEM-UHFFFAOYSA-N RJKCQJNOJDMYEM-UHFFFAOYSA-N CC(CCC(C)=O)C(O)=O TRUE 11 | UALIB-387 COC(=O)C(C)CCC(C)(OC)OC Methyl 5,5-dimethoxy-2-methylhexanoate Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C10H20O4/c1-8(9(11)12-3)6-7-10(2,13-4)14-5/h8H,6-7H2,1-5H3 KMJVGQLTNNGPRR-UHFFFAOYSA-N KMJVGQLTNNGPRR-UHFFFAOYSA-N COC(=O)C(C)CCC(C)(OC)OC TRUE 12 | UALIB-388 CO/C(O[Si](C)(C)C)=C(/C)CCC(C)(OC)OC.CO/C(O[Si](C)(C)C)=C(\C)CCC(C)(OC)OC 1,5,5-Trimethoxy-2-methyl-1-trimethylsiyloxyhex-l-ene Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/2C13H28O4Si/c2*1-11(9-10-13(2,15-4)16-5)12(14-3)17-18(6,7)8/h2*9-10H2,1-8H3/b12-11+;12-11- VVZWRMCLGWCGQO-ZGMWKFTRSA-N VVZWRMCLGWCGQO-ZGMWKFTRSA-N CO\C(O[Si](C)(C)C)=C(\C)CCC(C)(OC)OC.CO\C(O[Si](C)(C)C)=C(/C)CCC(C)(OC)OC TRUE 13 | UALIB-389 COC(=O)C(C)(CC(C)(OC)OC)OO[Si](C)(C)C Methyl 5,5-dimethoxy-2-methyl-2-trimethylsilylperoxy hexanoate Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984. https://ir.ua.edu/handle/123456789/6347 InChI=1S/C12H26O6Si/c1-11(10(13)14-3,17-18-19(6,7)8)9-12(2,15-4)16-5/h9H2,1-8H3 UIDOMQPFBOYFEQ-UHFFFAOYSA-N UIDOMQPFBOYFEQ-UHFFFAOYSA-N COC(=O)C(C)(CC(C)(OC)OC)OO[Si](C)(C)C TRUE 14 | -------------------------------------------------------------------------------- /StructureData/x_revoked/revoked REGIDs.sdf: -------------------------------------------------------------------------------- 1 | Input line 2 2 | 3 | 4 | 0 0 0 0 0 0 0 0 0999 V2000 5 | M END 6 | > 7 | UALIB-464 8 | 9 | > 10 | potentially incorrect structure 11 | 12 | $$$$ 13 | Input line 3 14 | 15 | 16 | 0 0 0 0 0 0 0 0 0999 V2000 17 | M END 18 | > 19 | UALIB-465 20 | 21 | > 22 | potentially incorrect structure 23 | 24 | $$$$ 25 | Input line 4 26 | 27 | 28 | 0 0 0 0 0 0 0 0 0999 V2000 29 | M END 30 | > 31 | UALIB-466 32 | 33 | > 34 | potentially incorrect structure 35 | 36 | $$$$ 37 | Input line 5 38 | 39 | 40 | 0 0 0 0 0 0 0 0 0999 V2000 41 | M END 42 | > 43 | UALIB-467 44 | 45 | > 46 | potentially incorrect structure 47 | 48 | $$$$ 49 | Input line 6 50 | 51 | 52 | 0 0 0 0 0 0 0 0 0999 V2000 53 | M END 54 | > 55 | UALIB-468 56 | 57 | > 58 | potentially incorrect structure 59 | 60 | $$$$ 61 | Input line 7 62 | 63 | 64 | 0 0 0 0 0 0 0 0 0999 V2000 65 | M END 66 | > 67 | UALIB-469 68 | 69 | > 70 | potentially incorrect structure 71 | 72 | $$$$ 73 | Input line 8 74 | 75 | 76 | 0 0 0 0 0 0 0 0 0999 V2000 77 | M END 78 | > 79 | UALIB-470 80 | 81 | > 82 | potentially incorrect structure 83 | 84 | $$$$ 85 | Input line 9 86 | 87 | 88 | 0 0 0 0 0 0 0 0 0999 V2000 89 | M END 90 | > 91 | UALIB-471 92 | 93 | > 94 | potentially incorrect structure 95 | 96 | $$$$ 97 | Input line 10 98 | 99 | 100 | 0 0 0 0 0 0 0 0 0999 V2000 101 | M END 102 | > 103 | UALIB-472 104 | 105 | > 106 | potentially incorrect structure 107 | 108 | $$$$ 109 | Input line 11 110 | 111 | 112 | 0 0 0 0 0 0 0 0 0999 V2000 113 | M END 114 | > 115 | UALIB-473 116 | 117 | > 118 | potentially incorrect structure 119 | 120 | $$$$ 121 | Input line 12 122 | 123 | 124 | 0 0 0 0 0 0 0 0 0999 V2000 125 | M END 126 | > 127 | UALIB-890 128 | 129 | > 130 | potentially incorrect structure 131 | 132 | $$$$ 133 | Input line 13 134 | 135 | 136 | 0 0 0 0 0 0 0 0 0999 V2000 137 | M END 138 | > 139 | UALIB-891 140 | 141 | > 142 | potentially incorrect structure 143 | 144 | $$$$ 145 | Input line 14 146 | 147 | 148 | 0 0 0 0 0 0 0 0 0999 V2000 149 | M END 150 | > 151 | UALIB-892 152 | 153 | > 154 | potentially incorrect structure 155 | 156 | $$$$ 157 | Input line 15 158 | 159 | 160 | 0 0 0 0 0 0 0 0 0999 V2000 161 | M END 162 | > 163 | UALIB-893 164 | 165 | > 166 | potentially incorrect structure 167 | 168 | $$$$ 169 | Input line 16 170 | 171 | 172 | 0 0 0 0 0 0 0 0 0999 V2000 173 | M END 174 | > 175 | UALIB-894 176 | 177 | > 178 | potentially incorrect structure 179 | 180 | $$$$ 181 | Input line 17 182 | 183 | 184 | 0 0 0 0 0 0 0 0 0999 V2000 185 | M END 186 | > 187 | UALIB-895 188 | 189 | > 190 | potentially incorrect structure 191 | 192 | $$$$ 193 | Input line 18 194 | 195 | 196 | 0 0 0 0 0 0 0 0 0999 V2000 197 | M END 198 | > 199 | UALIB-896 200 | 201 | > 202 | potentially incorrect structure 203 | 204 | $$$$ 205 | Input line 19 206 | 207 | 208 | 0 0 0 0 0 0 0 0 0999 V2000 209 | M END 210 | > 211 | UALIB-897 212 | 213 | > 214 | potentially incorrect structure 215 | 216 | $$$$ 217 | Input line 20 218 | 219 | 220 | 0 0 0 0 0 0 0 0 0999 V2000 221 | M END 222 | > 223 | UALIB-898 224 | 225 | > 226 | potentially incorrect structure 227 | 228 | $$$$ 229 | Input line 21 230 | 231 | 232 | 0 0 0 0 0 0 0 0 0999 V2000 233 | M END 234 | > 235 | UALIB-899 236 | 237 | > 238 | potentially incorrect structure 239 | 240 | $$$$ 241 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_sdf/r_sdf_PubChem_submitted/2011_Runyon_JW_UA.3566455_substances_corrected_rdkit2019092.sdf: -------------------------------------------------------------------------------- 1 | 2 | RDKit 2D 3 | 4 | 42 46 0 0 0 0 0 0 0 0999 V2000 5 | -0.5342 -5.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | -1.1682 -3.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7 | -0.2865 -2.7256 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 8 | -1.1682 -1.5121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9 | -0.7046 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | -2.5947 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | -3.6917 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | -2.5947 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | -3.8083 -4.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 1.2135 -2.7256 0.0000 Si 0 0 0 0 0 5 0 0 0 0 0 0 15 | -0.0000 -3.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 | -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 | -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | -1.9635 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | -2.7135 -5.3237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 25 | -3.4451 -3.7901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 26 | -0.7656 -4.9274 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 27 | -2.5838 -2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28 | -4.0183 -1.6770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 29 | -3.6446 -3.1761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 30 | -1.9737 -0.7452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 31 | 5.1406 -0.1275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 32 | 4.3906 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33 | 5.7713 -2.0126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 34 | 3.0915 -0.6766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 35 | 3.6406 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36 | 2.4271 -1.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37 | 3.1771 -4.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38 | 1.6771 -4.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39 | 0.9271 -5.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40 | 1.6771 -6.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41 | 3.1771 -6.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42 | 3.9271 -5.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43 | 5.0109 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44 | 6.3812 -3.9458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 45 | 5.7835 -2.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 46 | 4.4008 -4.7060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 47 | 1 2 1 0 48 | 2 3 1 0 49 | 3 4 1 0 50 | 4 5 1 0 51 | 4 6 1 0 52 | 6 7 1 0 53 | 6 8 2 0 54 | 8 9 1 0 55 | 3 10 1 0 56 | 10 11 1 0 57 | 11 12 1 0 58 | 12 13 1 0 59 | 13 14 2 0 60 | 14 15 1 0 61 | 15 16 2 0 62 | 16 17 1 0 63 | 17 18 2 0 64 | 12 19 1 0 65 | 19 20 1 0 66 | 19 21 1 0 67 | 19 22 1 0 68 | 12 23 1 0 69 | 23 24 1 0 70 | 23 25 1 0 71 | 23 26 1 0 72 | 27 28 1 0 73 | 28 29 1 0 74 | 28 30 1 0 75 | 28 31 1 0 76 | 31 32 1 0 77 | 31 33 1 0 78 | 33 34 2 0 79 | 34 35 1 0 80 | 35 36 2 0 81 | 36 37 1 0 82 | 37 38 2 0 83 | 31 39 1 0 84 | 39 40 1 0 85 | 39 41 1 0 86 | 39 42 1 0 87 | 8 2 1 0 88 | 14 10 1 0 89 | 38 33 1 0 90 | 32 10 1 0 91 | 34 10 1 0 92 | 18 13 1 0 93 | M CHG 2 3 1 10 -1 94 | M END 95 | > (1) 96 | UALIB-1032 97 | 98 | > (1) 99 | CC1=C(C)N(C)[C+]([Si-]23(OC(C(F)(F)F)(C(F)(F)F)C4=C2C=CC=C4)OC(C(F)(F)F)(C(F)(F)F)C2=C3C=CC=C2)N1C 100 | 101 | > (1) 102 | InChI=1S/C25H20F12N2O2Si/c1-13-14(2)39(4)19(38(13)3)42(17-11-7-5-9-15(17)20(40-42,22(26,27)28)23(29,30)31)18-12-8-6-10-16(18)21(41-42,24(32,33)34)25(35,36)37/h5-12H,1-4H3 103 | 104 | > (1) 105 | Runyon, J.W. Fluoroalkoxy-functionalized carbenes for main group and transition metal complexes. Ph.D. Thesis, The University of Alabama, 2011. 106 | 107 | > (1) 108 | https://ir.ua.edu/handle/123456789/1045 109 | 110 | $$$$ 111 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_sdf/r_sdf_PubChem_submitted/2009_Iconaru_LI_UA.3258631_substances_dative_rdkit2019092_edited.sdf: -------------------------------------------------------------------------------- 1 | 2 | RDKit 2D 3 | 4 | 41 45 0 0 0 0 0 0 0 0999 V2000 5 | 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | -3.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12 | -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 | -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 | -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | 8.6788 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25 | 7.1788 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26 | 6.2971 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27 | 6.7606 2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28 | 4.8705 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29 | 3.6570 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30 | 4.8705 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31 | 3.9888 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32 | 2.5000 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33 | 4.8705 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34 | 4.7659 -4.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35 | 6.2971 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36 | 7.6090 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37 | 6.2971 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38 | 6.0660 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39 | 7.3941 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40 | 5.5194 -1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41 | 5.3528 -0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42 | 2.5000 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43 | 4.4070 -4.6036 0.0000 Pd 0 0 0 0 0 4 0 0 0 0 0 0 44 | 2.9397 -4.9155 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 45 | 5.4107 -5.7184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 46 | 1 2 2 0 47 | 2 3 1 0 48 | 3 4 2 0 49 | 4 5 1 0 50 | 5 6 2 0 51 | 4 7 1 0 52 | 7 8 1 0 53 | 8 9 2 0 54 | 9 10 1 0 55 | 10 11 2 0 56 | 11 12 1 0 57 | 12 13 2 0 58 | 7 14 1 0 59 | 14 15 2 0 60 | 15 16 1 0 61 | 16 17 2 0 62 | 17 18 1 0 63 | 18 19 2 0 64 | 20 21 1 0 65 | 21 22 1 0 66 | 22 23 2 0 67 | 22 24 1 0 68 | 24 25 1 0 69 | 24 26 1 0 70 | 26 27 1 0 71 | 27 28 1 0 72 | 27 29 1 0 73 | 29 30 2 0 74 | 29 31 1 0 75 | 31 32 1 0 76 | 31 33 1 0 77 | 33 34 1 0 78 | 34 35 1 0 79 | 34 36 1 0 80 | 36 37 1 0 81 | 37 38 1 0 82 | 36 39 2 3 83 | 39 40 1 0 84 | 39 41 1 0 85 | 6 1 1 0 86 | 13 8 1 0 87 | 19 14 1 0 88 | 33 21 1 0 89 | 33 26 1 0 90 | 37 26 1 0 91 | M END 92 | > (2) 93 | UALIB-507 94 | 95 | > (2) 96 | C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(=[Pd](Cl)Cl)N3C 97 | 98 | > (2) 99 | InChI=1S/C18H15P.C11H18N6O2.2ClH.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-7-13(2)11-10(12,14(3)8(18)16(11)5)15(4)9(19)17(11)6;;;/h1-15H;1-6H3;2*1H;/q;;;;+2/p-2 100 | 101 | > (2) 102 | 2,4,6,8,9,11-Hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0 (1,5)]-undec-3-ylidene triphenylphosphine palladium (II) dichloride 103 | 104 | > (2) 105 | Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009. 106 | 107 | > (2) 108 | https://ir.ua.edu/handle/123456789/683 109 | 110 | > 111 | 7 39 5 112 | 113 | $$$$ 114 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2019_Probasco_MS_UA.8411031_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | O=C(COCC(=O)OC1=CC=CC=C1)OC1=CC=CC=C1 UALIB-2342 1.3 Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 WGNUGGXDKLEYJI-UHFFFAOYSA-N 3 | CC(C)(C)C(=O)OCC(=O)OC1=CC=CC=C1 UALIB-2343 1.4 Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 SXZRXKWKSLHRAQ-UHFFFAOYSA-N 4 | CCOC(=O)COC(=O)C(C)(C)C.CCOC(=O)COC(=O)CC1=CC=CC=C1 UALIB-2344 1.12 and 1.13 Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 FJTLUZRRWYGHCZ-UHFFFAOYSA-N 5 | CCOC(=O)C[N+](CC)(CC)CC UALIB-2345 1.14 Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 XMZQSPDXLBGLAX-UHFFFAOYSA-N 6 | COCOC1=CC=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C1 UALIB-2346 2.7 Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 FNYHZOBYVLYEKP-UHFFFAOYSA-N 7 | COCCOCOC=C UALIB-2347 2.7b Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 LLZNLEKQNPWEKB-UHFFFAOYSA-N 8 | COCCOCO[C@@H](C=C)[C@@H](O)C1=CC=C(OCOC)C=C1O[Si](C)(C)C(C)(C)C UALIB-2348 2.8 Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 KHLOTPXNQKNDRA-FPOVZHCZSA-N 9 | COC1=CC(OC)=C(\C=C\C=O)C(OC)=C1 UALIB-2349 2.34 Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 ZHRKDNDVZCPRBF-SNAWJCMRSA-N 10 | COC1=CC(OC)=C(\C=C\COC(C)=O)C(OC)=C1 UALIB-2350 2.35 Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 FZQATMGRRGTDHF-AATRIKPKSA-N 11 | CCOC(=O)\C(=C/CCO[Si](C)(C)C(C)(C)C)\C=C\C1=CC=CC=C1 UALIB-2351 3.32c Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 AFBQVSJGBIGVCC-IOPYDYCJSA-N 12 | CCOC(=O)\C(=C/CC)\C=C\[Si](C)(C)C UALIB-2352 3.32f Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 BDCRDRTVWSTHOJ-PGGWCAKNSA-N 13 | CCOC(=O)\C(=C/CCO[Si](C)(C)C(C)(C)C)\C=C\[Si](C)(C)C UALIB-2353 3.32h Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 CTJZPIFMKNBCEA-KJZZRQCISA-N 14 | CCOC(=O)\C(=C/CCC1=CC=CC=C1)\C=C\[Si](C)(C)C UALIB-2354 3.32i Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 UPRSIOYABDHMMZ-NWDJVLATSA-N 15 | CCOC(=O)\C(\C=C\C)=C/C(C)C UALIB-2355 3.32d Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 HLKSENPRTJUVMF-MBRJEVFCSA-N 16 | CCOC(=O)\C(\C=C\[Si](C)(C)C)=C/C(C)C UALIB-2356 3.32g Probasco, M.S. Synthetic investigations of new metal mediated methodologies and the structural study of the previously undetermined stereocenters of cyanomaclurin. Ph.D. Thesis, The University of Alabama, 2019. https://ir.ua.edu/handle/123456789/6548 XLZQGEZIDXYMIF-ZLNDROGTSA-N 17 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1998_Zhang_L_UA.975423_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | O=C(CNC1=CC(=O)C2=C(C=CC=C2)C1=O)C1=CNC2=C1C=CC=C2 UALIB-1299 2-[[2-(indol-3-yl)-2-oxoethyl]amino]-1,4-naphtho-quinone Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 ZLAYZCIXVROMPF-UHFFFAOYSA-N 3 | OC(CNC1=CC(=O)C2=C(C=CC=C2)C1=O)C1=CNC2=C1C=CC=C2 UALIB-1300 2-[2-(indol-3-yl)-2-hydroxyethyl]amino-1,4-naphthoquinone Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 CJCWVTRVDCQZSM-UHFFFAOYSA-N 4 | CC(C)(C)OC(=O)N1C=C(C(=O)CNC2=CC(=O)C3=C(C=CC=C3)C2=O)C2=C1C=CC=C2 UALIB-1301 2-[[2-(1-tert-butoxycarbonylindol-3-yl)-2-oxoethyl]-amino]-1,4-naphthoquinone Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 ZJSLOBPQTVWZQH-UHFFFAOYSA-N 5 | CC(C)(C)OC(=O)N1C=C(C(=O)C(=O)NC2=CC(=O)C3=C(C=CC=C3)C2=O)C2=C1C=CC=C2 UALIB-1302 N-(1,4-naphthoquinon-2-yl)-1-(tert-butoxy-carbonyl)-indole-3-glyoxamide Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 RNOMIKYWCHUNCE-UHFFFAOYSA-N 6 | O=C(NC1=CC(=O)C2=C(C=CC=C2)C1=O)C(=O)C1=CNC2=C1C=CC=C2 UALIB-1303 N-(1,4-naphthoquinon-2-yl)indole-3-glyoxamide Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 CZFQHGOWFILERO-UHFFFAOYSA-N 7 | CN1C=C(C2=CNC3=C2C=CC=C3)C2=C1C(=O)C1=C(C=CC=C1)C2=O UALIB-1304 3-(indol-3-yl)-1-methylbenz[1,2-f]indole-4,9-dione Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 HWBWSTMHVDKRHL-UHFFFAOYSA-N 8 | CN(CCC1=CNC2=C1C=CC=C2)C1=CC(=O)C2=C(C=CC=C2)C1=O UALIB-1305 2-[N-[2-(indol-3-yl)ethyl]-N-methylamino]-1,4-naphtho-quinone Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 VYPJQJBHGZUOSH-UHFFFAOYSA-N 9 | CN(CC(=O)C1=CNC2=C1C=CC=C2)C1=CC(=O)C2=C(C=CC=C2)C1=O UALIB-1306 2-[N-[2-(indol-3-yl)-2-oxoethyl]-N-methylamino]-1,4-naphtho-quinone Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 UXOPFLGFNBYJQJ-UHFFFAOYSA-N 10 | CN1C=C(C2=CN(C3=C2C=CC=C3)S(=O)(=O)C2=CC=C(C)C=C2)C2=C1C(=O)C1=C(C=CC=C1)C2=O UALIB-1307 3-(1-tosylindol-3-yl)-1-methylbenz[1,2-f]indole-4,9-dione Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 SCKGQUUJTRJOSS-UHFFFAOYSA-N 11 | CC(C)(C)OC(=O)NCCC1=CNC2=C1C(=O)C=C(NCCC1=CNC3=C1C=CC=C3)C2=O UALIB-1308 3-[2-(tert-butoxycarbonylamino)ethyl]-6-[[2-(indol-3-yl)ethyl]-amino]-1-(p-toluenesulfonyl)indole-4,7-dione Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 VVNKMWMEZFIOCD-UHFFFAOYSA-N 12 | COC1=CC(=O)C2=C(NC=C2CCNC(=O)OC(C)(C)C)C1=O UALIB-1309 3-[2-(tert-butoxy-carbonylamino)ethyl]-6-methoxyindole-4,7-dione Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 ARRMKAMWQJGJGQ-UHFFFAOYSA-N 13 | COC1=CC(OC)=C(OC)C2=C1C(=CN2S(=O)(=O)C1=C(C)C=C(C)C=C1C)C(=O)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1 UALIB-1310 1-mesitylsulfonyl-N,N-dibenzyl-4,6,7-trimethoxylindole-3-glyoxamide Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 XDKBAXPLNCSNDG-UHFFFAOYSA-N 14 | COC1=CC(=O)C2=C(N(C=C2C(=O)C(=O)N(CC2=CC=CC=C2)CC2=CC=CC=C2)S(=O)(=O)C2=C(C)C=C(C)C=C2C)C1=O UALIB-1311 N,N-dibenzyl-1-mesitylsulfonyl-6-methoxy-indole-4,7-dione-3-glyoxamide Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 XYHUBSOXPLSTMQ-UHFFFAOYSA-N 15 | CN(CCC1=CNC2=C1C=CC=C2)C1=CC(=O)C2=C(NC=C2C(=O)C(=O)N(CC2=CC=CC=C2)CC2=CC=CC=C2)C1=O UALIB-1312 N,N-dibenzyl-6-[N-[2-(indol-3-yl)ethyl]-N-methyl-amino]-indole-4,7-dione-3-glyoxamide Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 MJFZQBSVDAEJCY-UHFFFAOYSA-N 16 | CN1C=C(C2=CNC3=CC=CC=C23)C2=C1C(=O)C1=C(C(=CN1)C(=O)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1)C2=O UALIB-1313 N,N-dibenzyl-5-(indol-3-yl)-7-methylpyrrolo[3,2-f]indole-4,8-dione-3-glyoxamide Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 MQTBZDUPJKEZSM-UHFFFAOYSA-N 17 | CC(C)(C)OC(=O)N1C=C(C(O)CNC2=CC(=O)C3=C(C=CC=C3)C2=O)C2=C1C=CC=C2 UALIB-1314 2-[2-(1-tert-butoxycarbonylindol-3-yl)-2-hydroxylethyl]amino-1,4-naphthoquinone Zhang, L. Synthesis of a wakayin model. M.S. Thesis, The University of Alabama, 1998. http://library.ua.edu/vwebv/holdingsInfo?bibId=975423 SWGORYASUDRMTN-UHFFFAOYSA-N 18 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/2010_Hough_WL_UA.2951646_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | O=C1[N-]S(=O)(=O)C2=C1C=CC=C2.CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 UALIB-558 Benzalkonium saccharinate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 MWUHQHMBGSKYNW-UHFFFAOYSA-M 3 | O=C1[N-]S(=O)(=O)C2=C1C=CC=C2.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC UALIB-559 Didecyldimethylammonium saccharinate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 VFQMDEVHBKOBGK-UHFFFAOYSA-M 4 | O=C1[N-]S(=O)(=O)C2=C1C=CC=C2.CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 UALIB-560 Hexadecylpyridinium saccharinate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 DQYAWGYRXQBLRC-UHFFFAOYSA-M 5 | CC1=CC(=O)[N-]S(=O)(=O)O1.CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 UALIB-561 Benzalkonium acesulfamate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 HIYOKNWXQNEGKE-UHFFFAOYSA-M 6 | CC1=CC(=O)[N-]S(=O)(=O)O1.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC UALIB-562 Didecyldimethylammonium acesulfamate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 XGOHUVCAZTVMMP-UHFFFAOYSA-M 7 | CC1=CC(=O)[N-]S(=O)(=O)O1.CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 UALIB-563 Hexadecylpyridinium acesulfamate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 WCIYCFBSYSKHFI-UHFFFAOYSA-M 8 | CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O.CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 UALIB-564 Benzalkonium Ibuprofenate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 FASUCKLZJDNNHP-UHFFFAOYSA-M 9 | CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC UALIB-565 Didecyldimethylammonium Ibuprofenate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 DXLTWFWUCYVSNS-UHFFFAOYSA-M 10 | CC(=O)N=S([O-])(=O)C1=CC=C(N)C=C1.CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 UALIB-566 Benzalkonium Sulfacetamide Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 VRXDOMSXMOCVFH-UHFFFAOYSA-M 11 | CC(=O)N=S([O-])(=O)C1=CC=C(N)C=C1.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC UALIB-567 Didecyldimethylammonium Sulfacetamide Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 LRHPWRMTAIJYLP-UHFFFAOYSA-M 12 | [H][N+](CC)(CC)CC(=O)NC1=C(C)C=CC=C1C.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O UALIB-568 Lidocaine Docusate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 SMIKOFCSIQWDSW-UHFFFAOYSA-N 13 | CC(=O)N=S([O-])(=O)C1=CC=C(N)C=C1.[H][N+](CC)(CC)CC(=O)NC1=C(C)C=CC=C1C UALIB-569 Lidocainium Sulfacetamide Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 GIUTVEJIDDXIJH-UHFFFAOYSA-N 14 | CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O.[H][N+](CC)(CC)CC(=O)NC1=C(C)C=CC=C1C UALIB-570 Lidocainium Ibuprofenate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 PIKWRSBCHVUUOP-UHFFFAOYSA-N 15 | CC(=O)N=S([O-])(=O)C1=CC=C(N)C=C1.[H][N+](CC)(CC)CCOC(=O)C1=CC=C(N)C=C1 UALIB-571 Procainium Sulfacetamide Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 NECFYCZKYWXPRC-UHFFFAOYSA-N 16 | OC1=CC=CC=C1C([O-])=O.[H][N+](CC)(CC)CCOC(=O)C1=CC=C(N)C=C1 UALIB-572 Procainium Salicylate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 JEKFDOXPSSMEMP-UHFFFAOYSA-N 17 | CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O.[H][N+](CC)(CC)CCOC(=O)C1=CC=C(N)C=C1 UALIB-573 Procainium Ibuprofen Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 WCPOTPHDZKWQOW-UHFFFAOYSA-N 18 | [H][N+](CC)(CC)CCOC(=O)C1=CC=C(N)C=C1.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O UALIB-574 Procainium Docusate Hough, W.L. Functional Ionic Liquids for use in Pharmaceutical Applications. Ph.D. Thesis, The University of Alabama, 2010. https://ir.ua.edu/handle/123456789/848 SCEZFFOMDCIIQF-UHFFFAOYSA-N 19 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2009_Brown_WS_UA.2936909_substances_corrections_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-577 [Se]=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1 Tricyclohexylphosphine (Cy3P)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C18H33PSe/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2 SCPJDMPQFQJFAU-UHFFFAOYSA-N SCPJDMPQFQJFAU-UHFFFAOYSA-N [Se]=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1 TRUE 3 | UALIB-578 O=S(=O)(CCCP(=[Se])(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)O[Na] diadamantylphosphoniumpropane sulfonated (DAPPS)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C23H37O3PSSe.Na/c24-28(25,26)3-1-2-27(29,22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23;/h16-21H,1-15H2,(H,24,25,26);/q;+1/p-1 AYDLBGXNWVMXHA-UHFFFAOYSA-M AYDLBGXNWVMXHA-UHFFFAOYSA-M [Na]OS(=O)(=O)CCCP(=[Se])(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 TRUE 4 | UALIB-579 CCCCP(=[Se])(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 diadamantylbutylphosphine (DABP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C24H39PSe/c1-2-3-4-25(26,23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24/h17-22H,2-16H2,1H3 CXNWMQVHDFXGAB-UHFFFAOYSA-N CXNWMQVHDFXGAB-UHFFFAOYSA-N CCCCP(=[Se])(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 TRUE 5 | UALIB-580 CC(C)(C)P(=[Se])(C(C)(C)C)C(C)(C)C tri-tert-butylphoshine (TTBP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C12H27PSe/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h1-9H3 YGWBZFDBSTZZHD-UHFFFAOYSA-N YGWBZFDBSTZZHD-UHFFFAOYSA-N CC(C)(C)P(=[Se])(C(C)(C)C)C(C)(C)C TRUE 6 | UALIB-581 CC(C)(C)[PH]([Se])(CCCS(=O)(=O)O[Na])C(C)(C)C di-tert-butylphosphoniumpropane sulfonated (DTBPPS)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C11H26O3PSSe.Na/c1-10(2,3)15(17,11(4,5)6)8-7-9-16(12,13)14;/h15H,7-9H2,1-6H3,(H,12,13,14);/q;+1/p-1 GENZFLUYLPINOV-UHFFFAOYSA-M GENZFLUYLPINOV-UHFFFAOYSA-M [H]P([Se])(CCCS(=O)(=O)O[Na])(C(C)(C)C)C(C)(C)C TRUE 7 | UALIB-582 CC(C)(C)P(=[Se])(CCCP(=[Se])(C(C)(C)C)C(C)(C)C)C(C)(C)C di-tert-butylphosphoniumpropane (DTBPP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C19H42P2Se2/c1-16(2,3)20(22,17(4,5)6)14-13-15-21(23,18(7,8)9)19(10,11)12/h13-15H2,1-12H3 CPEZSQNZBXLULY-UHFFFAOYSA-N CPEZSQNZBXLULY-UHFFFAOYSA-N CC(C)(C)P(=[Se])(CCCP(=[Se])(C(C)(C)C)C(C)(C)C)C(C)(C)C TRUE 8 | UALIB-583 CC(C)(C)CP(=[Se])(C(C)(C)C)C(C)(C)C di-tert-butylneopentylphoshine (DTBNpP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C13H29PSe/c1-11(2,3)10-14(15,12(4,5)6)13(7,8)9/h10H2,1-9H3 QFDZRGRZUOGGSY-UHFFFAOYSA-N QFDZRGRZUOGGSY-UHFFFAOYSA-N CC(C)(C)CP(=[Se])(C(C)(C)C)C(C)(C)C TRUE 9 | UALIB-584 CCCCP(=[Se])(C(C)(C)C)C(C)(C)C di-tert-butylphosphoniumpropane (DTBPB)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C12H27PSe/c1-8-9-10-13(14,11(2,3)4)12(5,6)7/h8-10H2,1-7H3 OSJSSGFVAMQSLE-UHFFFAOYSA-N OSJSSGFVAMQSLE-UHFFFAOYSA-N CCCCP(=[Se])(C(C)(C)C)C(C)(C)C TRUE 10 | UALIB-585 CC(C)(C)CP(=[Se])(CC(C)(C)C)CC(C)(C)C Trineopentylphosphine (TnpP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C15H33PSe/c1-13(2,3)10-16(17,11-14(4,5)6)12-15(7,8)9/h10-12H2,1-9H3 WUJQWOQYVZGQLZ-UHFFFAOYSA-N WUJQWOQYVZGQLZ-UHFFFAOYSA-N CC(C)(C)CP(=[Se])(CC(C)(C)C)CC(C)(C)C TRUE 11 | UALIB-586 CC(C)(C)CP(=[Se])(CC(C)(C)C)C(C)(C)C tert-butyl-dineopentyl phosphine (TBDNpP)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C14H31PSe/c1-12(2,3)10-15(16,14(7,8)9)11-13(4,5)6/h10-11H2,1-9H3 ZSOLZQWSQBEWCW-UHFFFAOYSA-N ZSOLZQWSQBEWCW-UHFFFAOYSA-N CC(C)(C)CP(=[Se])(CC(C)(C)C)C(C)(C)C TRUE 12 | UALIB-587 [Se]=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 Triphenylphosphine (Ph3P)-Se Brown, W.S. Design and synthesis of phosphine ligands for palladium-catalyzed coupling reactions. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/564 InChI=1S/C18H15PSe/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H ZFVJLNKVUKIPPI-UHFFFAOYSA-N ZFVJLNKVUKIPPI-UHFFFAOYSA-N [Se]=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 TRUE 13 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2009_Carr_JM_UA.3220539_substances_corrections_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 SUBSTANCE_SYNONYM SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-509 C[C@@]12O[C@@H]1CC[C@@]2(O)C1=CC=CC=C1.C[C@]12O[C@H]1CC[C@]2(O)C1=CC=CC=C1 (±)-2,3-Epoxy-2-methyl-1-phenylcyclopentan-1-ol Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/2C12H14O2/c2*1-11-10(14-11)7-8-12(11,13)9-5-3-2-4-6-9/h2*2-6,10,13H,7-8H2,1H3/t2*10-,11-,12-/m10/s1 LWNLIDBLNZIHJR-JHUVWRRESA-N LWNLIDBLNZIHJR-JHUVWRRESA-N C[C@@]12O[C@@H]1CC[C@@]2(O)C1=CC=CC=C1.C[C@]12O[C@H]1CC[C@]2(O)C1=CC=CC=C1 TRUE 3 | UALIB-510 C[C@@]1(C2=CC=CC=C2)C(=O)CC[C@H]1O.C[C@]1(C2=CC=CC=C2)C(=O)CC[C@@H]1O cis-(±)-1-Keto-2-methyl-2-phenylcyclopentan-3-ol Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/2C12H14O2/c2*1-12(9-5-3-2-4-6-9)10(13)7-8-11(12)14/h2*2-6,10,13H,7-8H2,1H3/t2*10-,12+/m10/s1 BUNWKALIRHUCBG-QYNOQECCSA-N BUNWKALIRHUCBG-QYNOQECCSA-N C[C@]1([C@@H](O)CCC1=O)C1=CC=CC=C1.C[C@@]1([C@H](O)CCC1=O)C1=CC=CC=C1 TRUE 4 | UALIB-538 C=CC[C@@]1(C)C(=O)CC[C@@H]1O.C=CC[C@]1(C)C(=O)CC[C@H]1O (±)-trans-3-hydroxy-2-allyl-2-methylcyclopentanone Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/2C9H14O2/c2*1-3-6-9(2)7(10)4-5-8(9)11/h2*3,7,10H,1,4-6H2,2H3/t2*7-,9+/m10/s1 MZICIOJFAKDHAO-YIQFPBIRSA-N MZICIOJFAKDHAO-YIQFPBIRSA-N C[C@@]1(CC=C)[C@@H](O)CCC1=O.C[C@]1(CC=C)[C@H](O)CCC1=O TRUE 5 | UALIB-539 C=CC[C@@]1(C)C(=O)CC[C@@H]1OS(C)(=O)=O.C=CC[C@]1(C)C(=O)CC[C@H]1OS(C)(=O)=O (±)-trans-3-methanesulfonyloxy-2-allyl-2-methylcyclopentan-1-one Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/2C10H16O4S/c2*1-4-7-10(2)8(11)5-6-9(10)14-15(3,12)13/h2*4,9H,1,5-7H2,2-3H3/t2*9-,10-/m10/s1 CEOZBFJHJZYLKR-KSBPLQDLSA-N CEOZBFJHJZYLKR-KSBPLQDLSA-N C[C@@]1(CC=C)[C@H](CCC1=O)OS(C)(=O)=O.C[C@]1(CC=C)[C@@H](CCC1=O)OS(C)(=O)=O TRUE 6 | UALIB-541 COC(=O)[C@H]1CCC[C@]2(C)C(=O)CC[C@]12O (1S*,2S*,6S*)-2-Methoxycarbonyl-1-hydroxy-6-methylbicyclo[4.3.0]-nonan-7-one Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/C12H18O4/c1-11-6-3-4-8(10(14)16-2)12(11,15)7-5-9(11)13/h8,15H,3-7H2,1-2H3/t8-,11-,12+/m1/s1 UJVIDHMDUZMBAU-FXAINCCUSA-N UJVIDHMDUZMBAU-FXAINCCUSA-N COC(=O)[C@H]1CCC[C@]2(C)C(=O)CC[C@]12O TRUE 7 | UALIB-542 COC(=O)[C@H]1CCC[C@]2(C)[C@H](OS(C)(=O)=O)CC[C@]12O (1S*,2S*,6S*,7R*)-7-Methylsulfonyloxy-2-methoxycarbonyl-1-hydroxy-6-methylbicyclo[4.3.0]-nonane Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/C13H22O6S/c1-12-7-4-5-9(11(14)18-2)13(12,15)8-6-10(12)19-20(3,16)17/h9-10,15H,4-8H2,1-3H3/t9-,10-,12-,13+/m1/s1 VTINOARJDWHUIG-WFFHOREQSA-N VTINOARJDWHUIG-WFFHOREQSA-N COC(=O)[C@H]1CCC[C@]2(C)[C@@H](CC[C@]12O)OS(C)(=O)=O TRUE 8 | UALIB-543 COC(=O)[C@@H]1CCC[C@]2(C)[C@H](OS(C)(=O)=O)CC[C@]12O (1S*,2R*,6S*,7R*)-7-Methylsulfonyloxy-2-methoxycarbonyl-1-hydroxy-6-methylbicyclo[4.3.0]-nonane Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/C13H22O6S/c1-12-7-4-5-9(11(14)18-2)13(12,15)8-6-10(12)19-20(3,16)17/h9-10,15H,4-8H2,1-3H3/t9-,10+,12+,13-/m0/s1 VTINOARJDWHUIG-YGNMPJRFSA-N VTINOARJDWHUIG-YGNMPJRFSA-N COC(=O)[C@@H]1CCC[C@]2(C)[C@@H](CC[C@]12O)OS(C)(=O)=O TRUE 9 | UALIB-544 COC(=O)[C@H]1CC[C@]2(C)[C@@H](OS(C)(=O)=O)CC[C@]12O (1S*,2S*,6S*,7S*)-7-Methylsulfonyloxy-2-methoxycarbonyl-1-hydroxy-6-methylbicyclo[3.3.0]-octane Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/C12H20O6S/c1-11-6-4-8(10(13)17-2)12(11,14)7-5-9(11)18-19(3,15)16/h8-9,14H,4-7H2,1-3H3/t8-,9+,11-,12+/m1/s1 LLTBUEVJALYDHC-DMWPJOQESA-N LLTBUEVJALYDHC-DMWPJOQESA-N COC(=O)[C@H]1CC[C@]2(C)[C@H](CC[C@]12O)OS(C)(=O)=O TRUE 10 | UALIB-545 COC(=O)[C@@H]1CC[C@]2(C)[C@@H](OS(C)(=O)=O)CC[C@]12O (1S*,2R*,6S*,7S*)-7-Methylsulfonyloxy-2-methoxycarbonyl-1-hydroxy-6-methylbicyclo[3.3.0]-octane Carr, J.M. Progress toward the synthesis of a Xenia diterpenoid common intermediate and the preparation of inotilone derivatives. Ph.D. Thesis, The University of Alabama, 2009. https://ir.ua.edu/handle/123456789/591 InChI=1S/C12H20O6S/c1-11-6-4-8(10(13)17-2)12(11,14)7-5-9(11)18-19(3,15)16/h8-9,14H,4-7H2,1-3H3/t8-,9-,11+,12-/m0/s1 LLTBUEVJALYDHC-XPXLGCRWSA-N LLTBUEVJALYDHC-XPXLGCRWSA-N COC(=O)[C@@H]1CC[C@]2(C)[C@H](CC[C@]12O)OS(C)(=O)=O TRUE 11 | -------------------------------------------------------------------------------- /StructureData/rdkit_processed_csv/r_csv_intermediate/2005_Tapu_D_UA.1786457_substances_rdkit2019092.csv: -------------------------------------------------------------------------------- 1 | DATASOURCE_REGID SMILES_RDKIT_2019.09.2 THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHI_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_RDKIT_2019.09.2 INCHIKEY_1.05_CHEMAXON_19.27.0 SMILES_CHEMAXON_19.27.0 INCHIKEYS MATCH? 2 | UALIB-2770 CC1=CC(C)=C([N+]2=CN(CC(O)(C(F)(F)F)C(F)(F)F)C=C2)C(C)=C1 84 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C16H17F6N2O/c1-10-6-11(2)13(12(3)7-10)24-5-4-23(9-24)8-14(25,15(17,18)19)16(20,21)22/h4-7,9,25H,8H2,1-3H3/q+1 QTQCOESIMSZZAV-UHFFFAOYSA-N QTQCOESIMSZZAV-UHFFFAOYSA-N [H]C1=[N+](C=CN1CC(O)(C(F)(F)F)C(F)(F)F)C1=C(C)C=C(C)C=C1C TRUE 3 | UALIB-2771 CC1=CC(C)=C(N2C=CN3CC(C(F)(F)F)(C(F)(F)F)O/[Cu]=C4/N(C=CN4C4=C(C)C=C(C)C=C4C)CC(C(F)(F)F)(C(F)(F)F)O[Cu]=C32)C(C)=C1 88 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/2C16H15F6N2O.2Cu/c2*1-10-6-11(2)13(12(3)7-10)24-5-4-23(9-24)8-14(25,15(17,18)19)16(20,21)22;;/h2*4-7H,8H2,1-3H3;;/q2*-1;2*+1 OWANTIFQUKVXOZ-UHFFFAOYSA-N OWANTIFQUKVXOZ-UHFFFAOYSA-N CC1=CC(C)=C(N2C=CN3CC(O\[Cu]=C4\N(CC(O[Cu]=C23)(C(F)(F)F)C(F)(F)F)C=CN4C2=C(C)C=C(C)C=C2C)(C(F)(F)F)C(F)(F)F)C(C)=C1 TRUE 4 | UALIB-2772 CC1=CC(C)=C(N2C=CN3CC(C(F)(F)F)(C(F)(F)F)O[Ni]4(=C32)=C2N(C=CN2C2=C(C)C=C(C)C=C2C)CC(C(F)(F)F)(C(F)(F)F)O4)C(C)=C1 89 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/2C16H15F6N2O.Ni/c2*1-10-6-11(2)13(12(3)7-10)24-5-4-23(9-24)8-14(25,15(17,18)19)16(20,21)22;/h2*4-7H,8H2,1-3H3;/q2*-1;+2 AQUAMJQTLLNSOQ-UHFFFAOYSA-N AQUAMJQTLLNSOQ-UHFFFAOYSA-N CC1=CC(C)=C(N2C=CN3CC(O[Ni]4(=C5N(CC(O4)(C(F)(F)F)C(F)(F)F)C=CN5C4=C(C)C=C(C)C=C4C)=C23)(C(F)(F)F)C(F)(F)F)C(C)=C1 TRUE 5 | UALIB-2773 CC1=CC(C)=C(N2C=CN3CC(C(F)(F)F)(C(F)(F)F)O[Pd]4(=C32)=C2N(C=CN2C2=C(C)C=C(C)C=C2C)CC(C(F)(F)F)(C(F)(F)F)O4)C(C)=C1 90 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/2C16H15F6N2O.Pd/c2*1-10-6-11(2)13(12(3)7-10)24-5-4-23(9-24)8-14(25,15(17,18)19)16(20,21)22;/h2*4-7H,8H2,1-3H3;/q2*-1;+2 MKYDYPXZBBGICF-UHFFFAOYSA-N MKYDYPXZBBGICF-UHFFFAOYSA-N CC1=CC(C)=C(N2C=CN3CC(O[Pd]4(=C5N(CC(O4)(C(F)(F)F)C(F)(F)F)C=CN5C4=C(C)C=C(C)C=C4C)=C23)(C(F)(F)F)C(F)(F)F)C(C)=C1 TRUE 6 | UALIB-2774 C/C=C(\C)C(C)(O)C1=CN(C)C(=S)N1C 96 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C11H18N2OS/c1-6-8(2)11(3,14)9-7-12(4)10(15)13(9)5/h6-7,14H,1-5H3/b8-6+ VKYUOOIRUHXJKZ-SOFGYWHQSA-N VKYUOOIRUHXJKZ-SOFGYWHQSA-N C\C=C(/C)C(C)(O)C1=CN(C)C(=S)N1C TRUE 7 | UALIB-2775 CC1=C(C)C(C)C2=C1N(C)C(=S)N2C 97 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C11H16N2S/c1-6-7(2)9-10(8(6)3)13(5)11(14)12(9)4/h7H,1-5H3 JOLVKQRIIBUDFH-UHFFFAOYSA-N JOLVKQRIIBUDFH-UHFFFAOYSA-N [H]C1(C)C(C)=C(C)C2=C1N(C)C(=S)N2C TRUE 8 | UALIB-2776 C/C=C(\C)C(C)(O)C1=CN=C(Cl)N1C 113 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C10H15ClN2O/c1-5-7(2)10(3,14)8-6-12-9(11)13(8)4/h5-6,14H,1-4H3/b7-5+ NSSZZIWLDJOLAD-FNORWQNLSA-N NSSZZIWLDJOLAD-FNORWQNLSA-N C\C=C(/C)C(C)(O)C1=CN=C(Cl)N1C TRUE 9 | UALIB-2777 CC1=C(C)C(C)C2=C1N=C(Cl)N2C 114 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C10H13ClN2/c1-5-6(2)8-9(7(5)3)13(4)10(11)12-8/h7H,1-4H3 WBGRLTLDYHNQRB-UHFFFAOYSA-N WBGRLTLDYHNQRB-UHFFFAOYSA-N [H]C1(C)C(C)=C(C)C2=C1N(C)C(Cl)=N2 TRUE 10 | UALIB-2778 CC1=C(C)C(C)C2=C1[N+](C)=C(Cl)N2C.F[B-](F)(F)F 115 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C11H16ClN2.BF4/c1-6-7(2)9-10(8(6)3)14(5)11(12)13(9)4;2-1(3,4)5/h7H,1-5H3;/q+1;-1 PLQSTDMRYULHIS-UHFFFAOYSA-N PLQSTDMRYULHIS-UHFFFAOYSA-N F[B-](F)(F)F.[H]C1(C)C(C)=C(C)C2=C1N(C)C(Cl)=[N+]2C TRUE 11 | UALIB-2779 CC1=C(C)C(C)C2=C1N=CN2C 106 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C10H14N2/c1-6-7(2)9-10(8(6)3)12(4)5-11-9/h5,8H,1-4H3 CYATYMABEIUPIB-UHFFFAOYSA-N CYATYMABEIUPIB-UHFFFAOYSA-N [H]C1=NC2=C(N1C)C([H])(C)C(C)=C2C TRUE 12 | UALIB-2780 CC1=C(C)C(C)C2=C1[N+](C)=CN2C.F[B-](F)(F)F 105 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C11H17N2.BF4/c1-7-8(2)10-11(9(7)3)13(5)6-12(10)4;2-1(3,4)5/h6,8H,1-5H3;/q+1;-1 MSUODTNGYBIIQD-UHFFFAOYSA-N MSUODTNGYBIIQD-UHFFFAOYSA-N F[B-](F)(F)F.[H]C1=[N+](C)C2=C(N1C)C([H])(C)C(C)=C2C TRUE 13 | UALIB-2781 CC1=C(C)[C-](C)C2=C1[N+](C)=CN2C 118 Tapu, D. New architectures in Imidazol-2-Ylidene chemistry. Ph.D. Thesis, The University of Alabama, 2005. http://library.ua.edu/vwebv/holdingsInfo?bibId=1786457 InChI=1S/C11H16N2/c1-7-8(2)10-11(9(7)3)13(5)6-12(10)4/h6H,1-5H3 OEVARKYXQGZJLV-UHFFFAOYSA-N OEVARKYXQGZJLV-UHFFFAOYSA-N [H]C1=[N+](C)C2=C([C-](C)C(C)=C2C)N1C TRUE 14 | -------------------------------------------------------------------------------- /StructureData/KnowItAll_processed_csv/k_csv_PubChem_submitted/1995_Liu_J_UA.837909_KnowItAll_substances_forPC.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018,DATASOURCE_REGID,SUBSTANCE_COMMENT,SUBSTANCE_URL,InChI_1.05_KnowItAll 2018 2 | C1C[C@@]2(C[C@@]3([C@]1(C2(C)C)CS(N3)(=O)=O)[H])[H],UALIB-2406,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7-8,11H,3-6H2,1-2H3/t7-,8-,10-/m1/s1" 3 | C1C[C@@]2(C[C@@]3([C@]1(C2(C)C)CS(N3C(=O)\C=C\B1OC(C(O1)(C)C)(C)C)(=O)=O)[H])[H],UALIB-2407,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C19H30BNO5S/c1-16(2)13-7-9-19(16)12-27(23,24)21(14(19)11-13)15(22)8-10-20-25-17(3,4)18(5,6)26-20/h8,10,13-14H,7,9,11-12H2,1-6H3/b10-8+/t13-,14-,19-/m1/s1" 4 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)c1ccccc1)(O)[H])[H])[H])C2(C)C)[H],UALIB-2408,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C19H22N2O5S/c1-18(2)12-8-9-19(18)13(10-12)21(27(19,24)25)17(23)16-15(22)14(20-26-16)11-6-4-3-5-7-11/h3-7,12-13,15-16,22H,8-10H2,1-2H3/t12-,13-,15-,16-,19-/m1/s1" 5 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)c1ccc(cc1)OC)(O)[H])[H])[H])C2(C)C)[H],UALIB-2409,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C20H24N2O6S/c1-19(2)12-8-9-20(19)14(10-12)22(29(20,25)26)18(24)17-16(23)15(21-28-17)11-4-6-13(27-3)7-5-11/h4-7,12,14,16-17,23H,8-10H2,1-3H3/t12-,14-,16-,17-,20-/m1/s1" 6 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)c1ccc(cc1)Br)(O)[H])[H])[H])C2(C)C)[H],UALIB-2410,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C19H21BrN2O5S/c1-18(2)11-7-8-19(18)13(9-11)22(28(19,25)26)17(24)16-15(23)14(21-27-16)10-3-5-12(20)6-4-10/h3-6,11,13,15-16,23H,7-9H2,1-2H3/t11-,13-,15-,16-,19-/m1/s1" 7 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)C)(O)[H])[H])[H])C2(C)C)[H],UALIB-2411,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C14H20N2O5S/c1-7-10(17)11(21-15-7)12(18)16-9-6-8-4-5-14(9,13(8,2)3)22(16,19)20/h8-11,17H,4-6H2,1-3H3/t8-,9-,10-,11-,14-/m1/s1" 8 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)C(C)(C)C)(O)[H])[H])[H])C2(C)C)[H],UALIB-2412,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C17H26N2O5S/c1-15(2,3)13-11(20)12(24-18-13)14(21)19-10-8-9-6-7-17(10,16(9,4)5)25(19,22)23/h9-12,20H,6-8H2,1-5H3/t9-,10-,11+,12-,17-/m1/s1" 9 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)C(OCC)=O)(O)[H])[H])[H])C2(C)C)[H],UALIB-2413,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C16H22N2O7S/c1-4-24-14(21)10-11(19)12(25-17-10)13(20)18-9-7-8-5-6-16(9,15(8,2)3)26(18,22)23/h8-9,11-12,19H,4-7H2,1-3H3/t8-,9-,11-,12-,16-/m1/s1" 10 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)Br)(O)[H])[H])[H])C2(C)C)[H],UALIB-2414,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C13H17BrN2O5S/c1-12(2)6-3-4-13(12)7(5-6)16(22(13,19)20)11(18)9-8(17)10(14)15-21-9/h6-9,17H,3-5H2,1-2H3/t6-,7-,8+,9-,13-/m1/s1" 11 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)COCc1ccccc1)(O)[H])[H])[H])C2(C)C)[H],UALIB-2415,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C21H26N2O6S/c1-20(2)14-8-9-21(20)16(10-14)23(30(21,26)27)19(25)18-17(24)15(22-29-18)12-28-11-13-6-4-3-5-7-13/h3-7,14,16-18,24H,8-12H2,1-2H3/t14-,16-,17-,18-,21-/m1/s1" 12 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)c1ccccc1)(O[Si](C(C)(C)C)(C)C)[H])[H])[H])C2(C)C)[H],UALIB-2416,"Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995.",http://library.ua.edu/vwebv/holdingsInfo?bibId=837909,"InChI=1S/C25H36N2O5SSi/c1-23(2,3)34(6,7)32-20-19(16-11-9-8-10-12-16)26-31-21(20)22(28)27-18-15-17-13-14-25(18,24(17,4)5)33(27,29)30/h8-12,17-18,20-21H,13-15H2,1-7H3/t17-,18-,20-,21-,25-/m1/s1" 13 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_CA_Marvin_19.27.0/1995_Oh_J_UA.837165_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_CHEMAXON_19.27.0 DATASOURCE_REGID THESIS_SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_CHEMAXON_19.27.0 2 | [H][C@]12[C@H]3O[C@@]3(Cl)[C@@H](C)[C@]([H])([C@@H](CCC[C@@H]1C(=O)OC)[N+]([O-])=O)C21CC1 UALIB-2789 81 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 YTBBOHHXIJASDW-DQLLVDKESA-N 3 | CC(C)(C)[Si](C)(C)OC1CCC(=O)CC1 UALIB-2790 95 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 HXKBGMNGSYGPRB-UHFFFAOYSA-N 4 | CC(C)(C)[Si](C)(C)OC1CCC(=O)C(Cl)C1 UALIB-2791 91 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 MJRVAGUACRHCFN-UHFFFAOYSA-N 5 | CC(C)(C)[Si](C)(C)OC1CC=C(C(Cl)C1)N1CCCC1 UALIB-2792 96 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 ZITSAUHYJIHREL-UHFFFAOYSA-N 6 | CC(C)[Si](OC1CCC(=O)CC1)(C(C)C)C(C)C UALIB-2793 94 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 TZQRNBGGOVBEOR-UHFFFAOYSA-N 7 | CC(C)[Si](OC1CCC(=O)C(Cl)C1)(C(C)C)C(C)C UALIB-2794 90 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 PGGRXAVIPDQQNF-UHFFFAOYSA-N 8 | [H][C@@]12C[C@@H](C3C=CC([C@@H](I)C1)C31CC1)C(=O)O2.[H][C@@]12C[C@@H](C3C=CC([C@H](I)C1)C31CC1)C(=O)O2 UALIB-2795 109 (diastereomers) Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 HJQNIRIEHNRNON-UDULHJCXSA-N 9 | COC(=O)[C@H]1CC(=O)C[C@H](I)C2C=CC1C21CC1.COC(=O)[C@H]1CC(=O)C[C@@H](I)C2C=CC1C21CC1 UALIB-2796 112 (diastereomers) Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 BQXGJWNJIRWBIE-BZSYXYMGSA-N 10 | COC(=O)[C@H]1CC(=O)\C=C/C2C=CC1C21CC1 UALIB-2797 113 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 NALPBIHGCHBKTD-KIHCUCEUSA-N 11 | [H][C@@]12C[C@@H](C3C=CC(\C=C/1)C31CC1)C(=O)O2 UALIB-2798 116 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 LJGIYFYZMYUDBA-ADKYGKPOSA-N 12 | COC(=O)[C@H]1CC(O)(\C=C/C2C=CC1C21CC1)C(C)=O UALIB-2799 115 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 DYFGDDDJFLEDBY-FBMPXNOTSA-N 13 | CC1(C)OC2CCCC(=O)C2O1 UALIB-2800 117 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 MRTKVCOALNIMRT-UHFFFAOYSA-N 14 | CC1(C)OC2CCC=C(OS(=O)(=O)C(F)(F)F)C2O1 UALIB-2801 118 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 BPQMTDNNWJBNBW-UHFFFAOYSA-N 15 | CC1(C)OC2CCC\C(=N/N)C2O1 UALIB-2802 122 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 BIMOCPCIAGCEBM-IZZDOVSWSA-N 16 | CC1(C)OC2CCC=C(I)C2O1 UALIB-2803 119 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 VFZPNBZQBURFCH-UHFFFAOYSA-N 17 | CCOC(=O)C1=C([C@@H]2CC[C@H]3OC(C)(C)O[C@H]3C2=C(C1)OCC)C(=O)OCC UALIB-2804 121 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 DIYPYTQNESPBAM-WPKBUWHJSA-N 18 | CC(C)[Si](O[C@@H]1C[C@@H]2C3C4(CC4)C(CC[C@]3(C)OC2=O)C(I)C1)(C(C)C)C(C)C UALIB-2805 162 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 KREROMPXIXEGBP-UTVZBYICSA-N 19 | CC(C)[Si](O[C@H]1C\C=C2\CC[C@]3(C)OC(=O)[C@H](C1)C3C21CC1)(C(C)C)C(C)C UALIB-2806 163 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 ORKGUAWRUFKHQV-TUVWGGCGSA-N 20 | C[C@]12CCC3C(I)CC(=O)C[C@H](C1C31CC1)C(=O)O2 UALIB-2807 178 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 LFSSIHMXFUZVEN-IGPQPYRGSA-N 21 | C[C@]12CCC3\C=C/C(=O)C[C@H](C1C31CC1)C(=O)O2 UALIB-2808 179 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 MESPBEHUVQDVLY-VGMJUPDJSA-N 22 | C[C@]12CCC3C(I)C[C@H](O)C[C@H](C1C31CC1)C(=O)O2 UALIB-2809 168 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 BMLZBQMIWRDXSA-PBAIXUOJSA-N 23 | C[C@]12CCC3(O)\C=C/C(=O)C[C@H](C1C31CC1)C(=O)O2 UALIB-2810 171 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 PJKJOYWTQOWGSX-QUDHVLNDSA-N 24 | CC(C)(C)[Si](C)(C)O/C1=C/[C@@H]2C3C4(CC4)C(O)(CC[C@]3(C)OC2=O)/C=C\1 UALIB-2811 180 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 QGUBRNPIJVGUOU-VAQVZSBTSA-N 25 | CC(C)(C)[Si](C)(C)OC1[C@@H]2C3C4(CC4)C(O)(CC[C@]3(C)OC2=O)\C=C/C1=O UALIB-2812 181 Oh, J. Synthetic studies towards taxol. Ph.D. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837165 QUOAZBCKBMPXMX-JUSQUQMRSA-N 26 | -------------------------------------------------------------------------------- /data_analysis/scripts/UALIB_Chemical_Structures_Stats.m: -------------------------------------------------------------------------------- 1 | % UALIB_Chemical_Structures_Stats 2 | % V.F. Scalfani 3 | % Matlab R2020a, run on Ubuntu Linux 18.04 4 | % July 15, 2020 5 | 6 | %% import data 7 | 8 | % UALIB_Structure_Data_TableExport_edited_NaNsubs_filtered.txt 9 | 10 | %{ 11 | Columnn Number: 12 | 13 | 1. SID 14 | 2. RegID 15 | 3. CID 16 | 4. IsomericSMILES 17 | 5. InChI 18 | 6. InChIKey 19 | 7. Num_SIDs_Same 20 | 8. Num_SIDs_Mixture 21 | 9. Num_SIDs_All 22 | 10. Num_CIDs_Component 23 | 11. Num_CIDs_SameConnectivity 24 | 12. Num_CIDs_Similarity90 25 | 13. Num_assay_Summary 26 | 14. Num_SynthRefs 27 | 15. Num_CIDs_wRelatedAnnotations 28 | 16. Num_thiemechemistry 29 | 17. Num_patent 30 | 18. Num_pubmed 31 | 19. Num_springernature 32 | 20. Num_wiley 33 | 21. Num_Literature_total 34 | %} 35 | 36 | cd('/home/.../Data Analysis'); 37 | fileID = fopen('UALIB_Structure_Data_TableExport_edited_NaNsubs_filtered.txt', 'r'); 38 | formatSpec = '%s %s %s %s %s %s %d %d %d %d %d %d %d %d %d %d %d %d %d %d %d'; 39 | UABibData = textscan(fileID, formatSpec,'HeaderLines',1, 'Delimiter', '\t'); 40 | fclose(fileID); 41 | 42 | SID = UABibData{:,1}; 43 | 44 | UABibData_Nums = UABibData(7:21); 45 | UABibData_Nums_labels = {'Number of SIDs (Same)', 'Number of SIDs (Mixture)', 'Number of SIDs (All)',... 46 | 'Number of CIDs (Component)','Number of CIDs (Same Connectivity)', 'Number of CIDs (Similarity 90%)',... 47 | 'Number of Assay (Summary)','Number of Synthetic References','Number of CIDs (with Related Annotations)',... 48 | 'Number of Thieme Chemistry Literature', 'Number of Patent Literature ', 'Number of PubMed Literature',... 49 | 'Number of Springer Nature Literature ','Number of Wiley Literature ','Number of Literature (all)'}; 50 | 51 | %% A few background numbers: 52 | 53 | % Overall, how many of the substances are mixtures (including counter ions)? 54 | 55 | IsomericSMILES = UABibData{:,4}; 56 | % find occurences of `.` in SMILES 57 | mixtures_index = strfind(IsomericSMILES, '.'); 58 | % retrieve non-empty cell numbers 59 | mixtures_cells = find(~cellfun('isempty',mixtures_index)); 60 | % get length for overall number 61 | numberMixtures = length(mixtures_cells); 62 | 63 | % How many substance submissions are unique on PubChem (based on SIDs all)? 64 | % Calculate how many Num_SIDs_Same == 1 65 | unique_SIDs = sum(UABibData_Nums{:,3}==1); 66 | 67 | 68 | % can also do a range, like how many SIDs with less than 5 lit references 69 | SIDs_LTE5refs = sum(UABibData_Nums{:,15}<=5); 70 | 71 | 72 | %% Calculate Basic statistics for Bibliometrics Data 73 | 74 | %preallocate variables for speed 75 | max_Bibdescriptor = ones(1,15, 'int32'); 76 | row_max_Bibdescriptor = ones(1,15); 77 | median_Bibdescriptor = ones(1,15, 'int32'); 78 | mode_Bibdescriptor = ones(1,15, 'int32'); 79 | mean_Bibdescriptor = ones(1,15); 80 | Q1 = ones(1,15); 81 | Q3 = ones(1,15); 82 | IQR = ones(1,15); 83 | 84 | for j = 1:15 85 | 86 | % calculate maximum for each descriptor and corresponding row index 87 | [max_Bibdescriptor(j),row_max_Bibdescriptor(j)] = max(UABibData_Nums{j}); 88 | 89 | % calculate median for each descriptor 90 | [median_Bibdescriptor(j)] = median(UABibData_Nums{j}); 91 | 92 | % calculate mode for each descriptor 93 | [mode_Bibdescriptor(j)] = mode(UABibData_Nums{j}); 94 | 95 | % calculate mean of all descriptors 96 | [mean_Bibdescriptor(j)] = mean(UABibData_Nums{j}); 97 | 98 | % calculate 1st and 3rd quartile, and Interquartile range 99 | Q1(j) = prctile(double(UABibData_Nums{j}), 25); 100 | Q3(j) = prctile(double(UABibData_Nums{j}), 75); 101 | IQR(j) = Q3(j)-Q1(j); 102 | 103 | end 104 | 105 | 106 | %% Histograms 107 | 108 | for k = [1,3] 109 | figure(k); 110 | hist_plot = histogram(UABibData_Nums{k}); 111 | hist_plot.FaceColor = 'green'; 112 | hist_plot.EdgeColor = 'black'; 113 | hist_plot.FaceAlpha = 0.3; 114 | hist_plot.BinMethod = 'integers'; 115 | hist_plot.BinLimits = [-1,40]; 116 | xlabel(UABibData_Nums_labels{k}); 117 | ylabel('Frequency'); 118 | set(gca, 'FontSize', 14); 119 | end 120 | 121 | for k = [2,4,5,7,8,10,11,12,13,14,15] 122 | figure(k); 123 | hist_plot = histogram(UABibData_Nums{k}); 124 | hist_plot.FaceColor = 'green'; 125 | hist_plot.EdgeColor = 'black'; 126 | hist_plot.FaceAlpha = 0.3; 127 | hist_plot.BinMethod = 'integers'; 128 | hist_plot.BinLimits = [-1,20]; 129 | xlabel(UABibData_Nums_labels{k}); 130 | ylabel('Frequency'); 131 | set(gca, 'FontSize', 14); 132 | end 133 | 134 | for k = [6] 135 | figure(k); 136 | hist_plot = histogram(UABibData_Nums{k}); 137 | hist_plot.FaceColor = 'green'; 138 | hist_plot.EdgeColor = 'black'; 139 | hist_plot.FaceAlpha = 0.3; 140 | hist_plot.BinMethod = 'integers'; 141 | hist_plot.BinLimits = [-1,200]; 142 | xlabel(UABibData_Nums_labels{k}); 143 | ylabel('Frequency'); 144 | set(gca, 'FontSize', 14); 145 | end 146 | 147 | for k = [9] 148 | figure(k); 149 | hist_plot = histogram(UABibData_Nums{k}); 150 | hist_plot.FaceColor = 'green'; 151 | hist_plot.EdgeColor = 'black'; 152 | hist_plot.FaceAlpha = 0.3; 153 | hist_plot.BinMethod = 'integers'; 154 | hist_plot.BinLimits = [-1,150]; 155 | xlabel(UABibData_Nums_labels{k}); 156 | ylabel('Frequency'); 157 | set(gca, 'FontSize', 14); 158 | end 159 | 160 | 161 | %% Correlation Coefficient Matrix 162 | 163 | % unpack descriptor cell array into matrix 164 | UABibData_Nums_matrix = [UABibData_Nums{:}]; 165 | 166 | % Spearman corr_descriptors 167 | Spearman_corr_descriptors = corr(double(UABibData_Nums_matrix), 'Type','Spearman'); 168 | 169 | 170 | 171 | 172 | 173 | 174 | 175 | 176 | 177 | 178 | -------------------------------------------------------------------------------- /StructureData/raw/CSV_KnowItAll_2018/1995_Liu_J_UA.837909_KnowItAll_substances_raw.csv: -------------------------------------------------------------------------------- 1 | SMILES_KnowItAll_2018 DATASOURCE_REGID SUBSTANCE_NUMBER SUBSTANCE_COMMENT SUBSTANCE_URL INCHIKEY_1.05_KnowItAll_2018 InChI_1.05_KnowItAll 2018 2 | C1C[C@@]2(C[C@@]3([C@]1(C2(C)C)CS(N3)(=O)=O)[H])[H] UALIB-2406 18 Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 DPJYJNYYDJOJNO-NQMVMOMDSA-N InChI=1S/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7-8,11H,3-6H2,1-2H3/t7-,8-,10-/m1/s1 3 | C1C[C@@]2(C[C@@]3([C@]1(C2(C)C)CS(N3C(=O)\C=C\B1OC(C(O1)(C)C)(C)C)(=O)=O)[H])[H] UALIB-2407 23 Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 CRQNVTJBPDJSBH-AXLCJBLXSA-N InChI=1S/C19H30BNO5S/c1-16(2)13-7-9-19(16)12-27(23,24)21(14(19)11-13)15(22)8-10-20-25-17(3,4)18(5,6)26-20/h8,10,13-14H,7,9,11-12H2,1-6H3/b10-8+/t13-,14-,19-/m1/s1 4 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)c1ccccc1)(O)[H])[H])[H])C2(C)C)[H] UALIB-2408 34a Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 UNNZVKXBNSVJBH-BYMDKACISA-N InChI=1S/C19H22N2O5S/c1-18(2)12-8-9-19(18)13(10-12)21(27(19,24)25)17(23)16-15(22)14(20-26-16)11-6-4-3-5-7-11/h3-7,12-13,15-16,22H,8-10H2,1-2H3/t12-,13-,15-,16-,19-/m1/s1 5 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)c1ccc(cc1)OC)(O)[H])[H])[H])C2(C)C)[H] UALIB-2409 34b Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 GAMGCKHMTSQYRT-CPJTVBMOSA-N InChI=1S/C20H24N2O6S/c1-19(2)12-8-9-20(19)14(10-12)22(29(20,25)26)18(24)17-16(23)15(21-28-17)11-4-6-13(27-3)7-5-11/h4-7,12,14,16-17,23H,8-10H2,1-3H3/t12-,14-,16-,17-,20-/m1/s1 6 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)c1ccc(cc1)Br)(O)[H])[H])[H])C2(C)C)[H] UALIB-2410 34c Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 DSBLYKARGOHXFE-SSFGXONLSA-N InChI=1S/C19H21BrN2O5S/c1-18(2)11-7-8-19(18)13(9-11)22(28(19,25)26)17(24)16-15(23)14(21-27-16)10-3-5-12(20)6-4-10/h3-6,11,13,15-16,23H,7-9H2,1-2H3/t11-,13-,15-,16-,19-/m1/s1 7 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)C)(O)[H])[H])[H])C2(C)C)[H] UALIB-2411 34d Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 XCVVPLWLKMJVBU-GOBQNSBTSA-N InChI=1S/C14H20N2O5S/c1-7-10(17)11(21-15-7)12(18)16-9-6-8-4-5-14(9,13(8,2)3)22(16,19)20/h8-11,17H,4-6H2,1-3H3/t8-,9-,10-,11-,14-/m1/s1 8 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)C(C)(C)C)(O)[H])[H])[H])C2(C)C)[H] UALIB-2412 34e Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 LRVRGDKDNIPNKF-OIOPADSCSA-N InChI=1S/C17H26N2O5S/c1-15(2,3)13-11(20)12(24-18-13)14(21)19-10-8-9-6-7-17(10,16(9,4)5)25(19,22)23/h9-12,20H,6-8H2,1-5H3/t9-,10-,11+,12-,17-/m1/s1 9 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)C(OCC)=O)(O)[H])[H])[H])C2(C)C)[H] UALIB-2413 34f Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 CSEFDWHGUYZIFH-BDMGVTFQSA-N InChI=1S/C16H22N2O7S/c1-4-24-14(21)10-11(19)12(25-17-10)13(20)18-9-7-8-5-6-16(9,15(8,2)3)26(18,22)23/h8-9,11-12,19H,4-7H2,1-3H3/t8-,9-,11-,12-,16-/m1/s1 10 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)Br)(O)[H])[H])[H])C2(C)C)[H] UALIB-2414 34g Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 PWABISZREWSDEQ-CTFIUVJVSA-N InChI=1S/C13H17BrN2O5S/c1-12(2)6-3-4-13(12)7(5-6)16(22(13,19)20)11(18)9-8(17)10(14)15-21-9/h6-9,17H,3-5H2,1-2H3/t6-,7-,8+,9-,13-/m1/s1 11 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)COCc1ccccc1)(O)[H])[H])[H])C2(C)C)[H] UALIB-2415 34h Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 NYUZJNVUWMOUJF-GANPKANLSA-N InChI=1S/C21H26N2O6S/c1-20(2)14-8-9-21(20)16(10-14)23(30(21,26)27)19(25)18-17(24)15(22-29-18)12-28-11-13-6-4-3-5-7-13/h3-7,14,16-18,24H,8-12H2,1-2H3/t14-,16-,17-,18-,21-/m1/s1 12 | C1[C@]2(CC[C@@]3([C@@]1(N(S3(=O)=O)C(=O)[C@]1([C@@](\C(=N/O1)c1ccccc1)(O[Si](C(C)(C)C)(C)C)[H])[H])[H])C2(C)C)[H] UALIB-2416 40 Liu, J. A new application of vinylboronates in organic synthesis: the preparation of 4-hydroxy-[delta]2-isoxazolines by 1,3-dipolar cycloaddition. M.S. Thesis, The University of Alabama, 1995. http://library.ua.edu/vwebv/holdingsInfo?bibId=837909 DQHNFVBIALQBLU-XXXKQHFZSA-N InChI=1S/C25H36N2O5SSi/c1-23(2,3)34(6,7)32-20-19(16-11-9-8-10-12-16)26-31-21(20)22(28)27-18-15-17-13-14-25(18,24(17,4)5)33(27,29)30/h8-12,17-18,20-21H,13-15H2,1-7H3/t17-,18-,20-,21-,25-/m1/s1 13 | --------------------------------------------------------------------------------