├── .dockerignore ├── .gitattributes ├── Dockerfile ├── LICENSE ├── README.md ├── buyables └── buyables.json.gz ├── historian ├── __init__.py ├── chemicals.json.gz └── historian.pistachio.json.gz ├── models ├── context │ ├── NeuralNet_Cont_Model │ │ ├── c1_dict.pickle │ │ ├── model.json │ │ ├── r1_dict.pickle │ │ ├── r2_dict.pickle │ │ ├── s1_dict.pickle │ │ ├── s2_dict.pickle │ │ └── weights.h5 │ └── v2 │ │ ├── stage0 │ │ ├── feature-statistics-final-s-natom50.pickle │ │ ├── reagent_conv_rules.json │ │ └── reagents_list_minocc100.json │ │ ├── stage1 │ │ ├── 50_multicategorical_input_reagents_wlnlen512_wlnstep3 │ │ │ └── model-densegraph-08-4.08.hdf5.final-tf.20191118 │ │ │ │ ├── assets │ │ │ │ └── .gitkeep │ │ │ │ ├── saved_model.pb │ │ │ │ └── variables │ │ │ │ ├── variables.data-00000-of-00001 │ │ │ │ └── variables.index │ │ └── fp_multicategorical_50_input_reagents_fplength2048_fpradius3 │ │ │ └── model-densegraph-04-4.27.hdf5.final-tf.20191118 │ │ │ ├── assets │ │ │ └── .gitkeep │ │ │ ├── saved_model.pb │ │ │ └── variables │ │ │ ├── variables.data-00000-of-00001 │ │ │ └── variables.index │ │ ├── stage2 │ │ ├── 50_temperature_regression │ │ │ └── model-densegraph-16-0.02.hdf5.final-tf.20191118 │ │ │ │ ├── assets │ │ │ │ └── .gitkeep │ │ │ │ ├── saved_model.pb │ │ │ │ └── variables │ │ │ │ ├── variables.data-00000-of-00001 │ │ │ │ └── variables.index │ │ └── 50_temperature_regression_fp_baseline_fp2048 │ │ │ └── model-densegraph-40-0.02.hdf5.final-tf.20191118 │ │ │ ├── assets │ │ │ └── .gitkeep │ │ │ ├── saved_model.pb │ │ │ └── variables │ │ │ ├── variables.data-00000-of-00001 │ │ │ └── variables.index │ │ └── stage3 │ │ ├── 50_amount_reactant_regression_dense2048_3 │ │ └── model-densegraph-08-0.05.hdf5.final-tf.20191118 │ │ │ ├── assets │ │ │ └── .gitkeep │ │ │ ├── saved_model.pb │ │ │ └── variables │ │ │ ├── variables.data-00000-of-00001 │ │ │ └── variables.index │ │ ├── 50_amount_reactant_regression_fp_baseline_fp2048_dense512 │ │ └── model-densegraph-04-0.05.hdf5.final-tf.20191118 │ │ │ ├── assets │ │ │ └── .gitkeep │ │ │ ├── saved_model.pb │ │ │ └── variables │ │ │ ├── variables.data-00000-of-00001 │ │ │ └── variables.index │ │ ├── 50_amount_regression │ │ └── model-densegraph-08-0.00.hdf5.final-tf.20191118 │ │ │ ├── assets │ │ │ └── .gitkeep │ │ │ ├── saved_model.pb │ │ │ └── variables │ │ │ ├── variables.data-00000-of-00001 │ │ │ └── variables.index │ │ └── 50_amount_regression_fp_baseline_fp2048 │ │ └── model-densegraph-48-0.00.hdf5.final-tf.20191118 │ │ ├── assets │ │ └── .gitkeep │ │ ├── saved_model.pb │ │ └── variables │ │ ├── variables.data-00000-of-00001 │ │ └── variables.index ├── descriptors │ └── QM_137k.pt ├── fast_filter │ └── 1 │ │ ├── saved_model.pb │ │ └── variables │ │ ├── variables.data-00000-of-00001 │ │ └── variables.index ├── forward_predictor │ └── rexgen_direct │ │ ├── core_wln_global │ │ └── model-300-3-direct │ │ │ ├── model.ckpt-140000.data-00000-of-00001 │ │ │ ├── model.ckpt-140000.index │ │ │ └── model.ckpt-140000.meta │ │ └── rank_diff_wln │ │ └── model-core16-500-3-max150-direct-useScores │ │ ├── model.ckpt-2400000.data-00000-of-00001 │ │ ├── model.ckpt-2400000.index │ │ └── model.ckpt-2400000.meta ├── mincost │ └── model.hdf5 ├── pathway_ranker │ └── treeLSTM512-fp2048.pt ├── scscore │ ├── model_1024bool.pickle │ ├── model_1024uint8.pickle │ └── model_2048bool.pickle ├── selectivity │ ├── general_selectivity │ │ ├── GNN_best_model.hdf5 │ │ ├── QM_GNN_best_model.hdf5 │ │ └── QM_GNN_best_model_no_reagent.hdf5 │ ├── model.ckpt-30615.data-00000-of-00001 │ ├── model.ckpt-30615.index │ └── model.ckpt-30615.meta └── template_prioritization │ ├── forward_scoring │ ├── args.json │ ├── model.json │ └── weights.h5 │ ├── pistachio │ └── 1 │ │ ├── saved_model.pb │ │ └── variables │ │ ├── variables.data-00000-of-00001 │ │ └── variables.index │ └── reaxys │ └── 1 │ ├── saved_model.pb │ └── variables │ ├── variables.data-00000-of-00001 │ └── variables.index ├── scalers └── QM_desc_selec.pickle ├── solvents ├── abraham_solvents.pkl └── ehs_solvent_scores.csv └── templates ├── forward.templates.json.gz ├── retro.templates.json.gz └── retro.templates.pistachio.json.gz /.dockerignore: -------------------------------------------------------------------------------- 1 | **.git* 2 | .dockerignore 3 | Dockerfile 4 | README.md 5 | -------------------------------------------------------------------------------- /.gitattributes: -------------------------------------------------------------------------------- 1 | *.data* filter=lfs diff=lfs merge=lfs -text 2 | *.pkl* filter=lfs diff=lfs merge=lfs -text 3 | *.pickle* filter=lfs diff=lfs merge=lfs -text 4 | *.h5 filter=lfs diff=lfs merge=lfs -text 5 | *.hdf5 filter=lfs diff=lfs merge=lfs -text 6 | *.gz filter=lfs diff=lfs merge=lfs -text 7 | *.pt filter=lfs diff=lfs merge=lfs -text 8 | -------------------------------------------------------------------------------- /Dockerfile: 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For 434 | the avoidance of doubt, this paragraph does not form part of the 435 | public licenses. 436 | 437 | Creative Commons may be contacted at creativecommons.org. 438 | 439 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # askcos-data 2 | [![askcos-base](https://img.shields.io/badge/-askcos--base-lightgray?style=flat-square)](https://github.com/ASKCOS/askcos-base) 3 | [![askcos-data](https://img.shields.io/badge/-askcos--data-blue?style=flat-square)](https://github.com/ASKCOS/askcos-data) 4 | [![askcos-core](https://img.shields.io/badge/-askcos--core-lightgray?style=flat-square)](https://github.com/ASKCOS/askcos-core) 5 | [![askcos-site](https://img.shields.io/badge/-askcos--site-lightgray?style=flat-square)](https://github.com/ASKCOS/askcos-site) 6 | [![askcos-deploy](https://img.shields.io/badge/-askcos--deploy-lightgray?style=flat-square)](https://github.com/ASKCOS/askcos-deploy) 7 | 8 | Data and model repository for the [`askcos-core`](https://github.com/ASKCOS/askcos-core) software package for the prediction of feasible synthetic routes towards a desired compound and associated tasks related to synthesis planning. Originally developed under the DARPA Make-It program and now being developed under the [MLPDS Consortium](http://mlpds.mit.edu). 9 | 10 | ## Getting Started 11 | 12 | This repository only contains machine learning models and other data files without any code. 13 | To use, download the [`askcos-core`](https://github.com/ASKCOS/askcos-core) repository and place this repository in `askcos-core/askcos/data`. 14 | 15 | ## License 16 | 17 | The data and models are licensed under a [Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License](http://creativecommons.org/licenses/by-nc-sa/4.0/) 18 | 19 | ![Creative Commons License](https://i.creativecommons.org/l/by-nc-sa/4.0/88x31.png) 20 | -------------------------------------------------------------------------------- /buyables/buyables.json.gz: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:ce2076959d4bbb2abfba6c1f0c6fd0f543564191f4af94a4484fcc0f14c026ae 3 | size 2261268 4 | -------------------------------------------------------------------------------- /historian/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ASKCOS/askcos-data/c5af7265a5434a633ad8f370b163326cd22f5692/historian/__init__.py -------------------------------------------------------------------------------- /historian/chemicals.json.gz: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:b4bfa43bae2f0221d3ec26c0ccfcafef8f1c761270b384cf21fcb9f3c801a094 3 | size 417139519 4 | -------------------------------------------------------------------------------- /historian/historian.pistachio.json.gz: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid 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"[O-2].[O-2].[O-2].[Al+3].[Al+3]": "O=[Al]O[Al]=O", 32 | "[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Al+3]": "CC(O[Al](OC(C)C)OC(C)C)C", 33 | "[AlH3+3].[H-].[H-].[H-]": "[AlH3]", 34 | "[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]": "C1=CC(C=C1)[Fe]C1C=CC=C1", 35 | "[Cl-].[Cl-].[Ce+2]": "Cl[Ce]Cl", 36 | "[Cl-].[Cl-].[Cl-].[Ce+3]": "Cl[Ce](Cl)Cl", 37 | "[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]": "Cl[Zr](Cl)(Cl)Cl", 38 | "[Cl-].[Cl-].[Cu+2]": "Cl[Cu]Cl", 39 | "[Cu+2].[Br-].[Br-]": "Br[Cu]Br", 40 | "[Cu+2].[I-].[I-]": "I[Cu]I", 41 | "[Mg+2].[Cl-].[Cl-]": "Cl[Mg]Cl", 42 | "[Cl-].[Cl-].[Ni+2]": "Cl[Ni]Cl", 43 | "[Cu+].[I-]": "[Cu]I", 44 | "O.[Cu].[Cu]": "[Cu]O[Cu]", 45 | "[O-2].[Cu+].[Cu+]": "[Cu]O[Cu]", 46 | "[Cu-]=O": "[Cu]O[Cu]", 47 | "[C-]#N.[Cu+]": "[Cu]C#N", 48 | "[Cl-].[Cl-].[Ca+2]": "Cl[Ca]Cl", 49 | "[Cl-].[Cl-].[Pd+2]": "Cl[Pd]Cl", 50 | "[Cl-].[Cl-].[Sn+2]": "Cl[Sn]Cl", 51 | "[Cl-].[Cl-].[Cl-].[Fe+3]": "Cl[Fe](Cl)Cl", 52 | "[Cl-].[Cl-].[Fe+2]": "Cl[Fe]Cl", 53 | "[Zn+2].[I-].[I-]": "I[Zn]I", 54 | "[Zn+2].[Br-].[Br-]": "Br[Zn]Br", 55 | "[Cl-].[Cl-].[Zn+2]": "Cl[Zn]Cl", 56 | "[Mg+2].[Br-].[Br-]": "Br[Mg]Br", 57 | "[Cl-].[Cl-].[Co+2]": "Cl[Co]Cl", 58 | "[C-]#N.[C-]#N.[Zn+2]": "N#C[Zn]C#N", 59 | "[C-]#N.[C-]#N.[Cu+2]": "N#C[Cu]C#N", 60 | "[Cl-].[Cl-].[Cl-].[Ru+3]": "Cl[Ru](Cl)Cl", 61 | "[Cl-].[Cl-].[Cl-].[Ti+3]": "Cl[Ti](Cl)Cl", 62 | "[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4]": "Cl[Ti](Cl)(Cl)Cl", 63 | "[O-]CC.[O-]CC.[O-]CC.[O-]CC.[Ti+4]": "CCO[Ti](OCC)(OCC)OCC", 64 | "[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Ti+4]": "CC(O[Ti](OC(C)C)(OC(C)C)OC(C)C)C", 65 | "[O-2].[O-2].[Mn+4]": "O=[Mn]=O", 66 | "[O-2].[Mn+2]": "O=[Mn]", 67 | "C[Mg+].[Br-]": "C[Mg]Br", 68 | "CC[Mg+].[Br-]": "CC[Mg]Br", 69 | "[CH2-]CCC.[Mg+2].[Cl-]": "CCCC[Mg]Cl", 70 | "[CH2-]CCC.[Li+]": "[Li]CCCC", 71 | "CCCCCC.CCC[CH2].[Li]": "CCCCCC.[Li]CCCC", 72 | "[O-]C(C)(C)C.[Li+]": "[Li]OC(C)(C)C", 73 | "C[Si]([N-][Si](C)(C)C)(C)C.[Li+]": "[Li]N([Si](C)(C)C)[Si](C)(C)C", 74 | "[OH-][Li+]": "[Li]O", 75 | "[OH-][Li+].O": "[Li]O.O", 76 | 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"O[Os-2](=O)(=O)(O)(O)O.[O-]C(=O)[O-].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N.CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)Oc1nnc(c2c1cccc2)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CCN1C[C@@H]2CC.[K+].[K+].[K+].[K+].[K+].[K+].[K+]": "[K]O[Os](=O)(=O)(O[K])(O)O.[K]OC(=O)O[K].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N.CCC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)Oc1nnc(c2c1cccc2)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2CC.[K+].[K+].[K+]", 95 | "O[Os-2](=O)(=O)(O)(O)O.[O-]C(=O)[O-].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N.CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)Oc1nnc(c2c1cccc2)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CCN1C[C@@H]2CC.[K+].[K+].[K+].[K+].[K+].[K+].[K+]": "[K]O[Os](=O)(=O)(O[K])(O)O.[K]OC(=O)O[K].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N.CCC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)Oc1nnc(c2c1cccc2)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2CC.[K+].[K+].[K+]", 96 | "O[Os-2](=O)(=O)(O)(O)O.[O-]C(=O)[O-].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N.[K+].[K+].[K+].[K+].[K+].[K+].[K+]": "[K]O[Os](=O)(=O)(O[K])(O)O.[K]OC(=O)O[K].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N.[K+].[K+].[K+]", 97 | "O[Os-2](=O)(=O)(O)(O)O.[K+].[K+]": "[K]O[Os](=O)(=O)(O[K])(O)O", 98 | "[O-]C(=O)[O-].[Ag+].[Ag+]": "[Ag]OC(=O)O[Ag]", 99 | "[O-]S(=O)(=O)[O-].[Ag+].[Ag+]": "[Ag]OS(=O)(=O)O[Ag]", 100 | "[O-]S(=O)(=O)[O-].[Na+].[Na+]": "[Na]OS(=O)(=O)O[Na]", 101 | "[Na+].[Na+].[SH2-2]": "[Na]S[Na]", 102 | "[Na+].[Na+].[S-2]": "[Na]S[Na]", 103 | "[Na+].[SH-]": "[Na]S", 104 | "[Na+].[Na+].[Na+].[Na+].[BH4-].[BH4-].[BH4-].[BH4-]": "[BH4][Na]", 105 | "[Na+].[Na+].[BH4-].[BH4-]": "[BH4][Na]", 106 | "[BH3-].[Na+]": "[BH4][Na]", 107 | "[Na+].[BH3-]": "[BH4][Na]", 108 | "[Na+].[BH4-]": "[BH4][Na]", 109 | "[B-].[Na+]": "[BH4][Na]", 110 | "[K+].[BH4-]": "[BH4][K]", 111 | "[Li+].[BH4-]": "[Li][BH4]", 112 | "[Zn+2].[BH4-].[BH4-]": "[BH4][Zn][BH4]", 113 | "C1CCCO1.B": "[BH3][O]1CCCC1", 114 | "[OH-].[NH4+]": "N.O", 115 | "CC(c1ccccc1)C.[O-]O": "OOC(c1ccccc1)(C)C", 116 | "[O-]C(=O)C.[K+]": "CC(=O)O[K]", 117 | "O[C@H]([C@H](C(=O)[O-])O)C(=O)[O-].[Na+].[K+]": "[Na]OC(=O)C(C(C(=O)O[K])O)O", 118 | "OC(C(C(=O)[O-])O)C(=O)[O-].[Na+].[K+]": "[Na]OC(=O)C(C(C(=O)O[K])O)O", 119 | "[O-]C=O.[K+]": "[K]OC=O", 120 | "[O-]C=O.[Na+]": "[Na]OC=O", 121 | "[O-]C#N.[K+]": "[K]OC#N", 122 | "[O-]C#N.[Na+]": "[Na]OC#N", 123 | "[C-]#N.[Na+]": "[Na]C#N", 124 | "[S-]C.[Na+]": "CS[Na]", 125 | "[S-]CC.[Na+]": "CCS[Na]", 126 | "[O-]C(C)(C)C.[K+]": "[K]OC(C)(C)C", 127 | "[O-][Si](C)(C)C.[K+]": "[K]O[Si](C)(C)C", 128 | "[K+].[OH-]": "O[K]", 129 | "[O-]C(C)(C)C.[K]": "[K]OC(C)(C)C", 130 | "C[SiH](N([Si](C)(C)C)C)C.[K]": "[K]N([Si](C)(C)C)[Si](C)(C)C", 131 | "C[Si]([N-][Si](C)(C)C)(C)C.[K+]": "[K]N([Si](C)(C)C)[Si](C)(C)C", 132 | "C[Si]([N-][Si](C)(C)C)(C)C.[Na+]": "[Na]N([Si](C)(C)C)[Si](C)(C)C", 133 | "C[Sn](C)C.C[Sn](C)C": "C[Sn](C)C", 134 | "[Na+].[OH-]": "O[Na]", 135 | "[Cs+].[OH-]": "O[Cs]", 136 | "[Ba+2].[OH-].[OH-]": "O[Ba]O", 137 | "[O-]C(C)(C)C.[Na+]": "[Na]OC(C)(C)C", 138 | "[O-]C(C)(C)C.[Na]": "[Na]OC(C)(C)C", 139 | "[O-]Cl.[Na+]": "[Na]OCl", 140 | "[O-]C.[Na+]": "CO[Na]", 141 | "[O-]C.[K+]": "CO[K]", 142 | "[O-]C.[Li+]": "[Li]OC", 143 | "[O-]C.[O-]C.[Mg+2]": "CO[Mg]OC", 144 | "[O-]C(=O)C.[Na+]": "CC(=O)O[Na]", 145 | "[O-]C(=O)C.[Cs+]": "CC(=O)O[Cs]", 146 | "[O-]CC.[Na+]": "CCO[Na]", 147 | "[O-]S(=O)C.[Na+]": "CS(=O)O[Na]", 148 | "[Na+].[H-]": "[NaH]", 149 | "[K+].[I-]": "[K]I", 150 | "[K+].[Br-]": "[K]Br", 151 | "[Na+].[I-]": "[Na]I", 152 | "[I]": "II", 153 | "C.[Pt]": "[Pt]", 154 | "[C][Pd]": "[Pd]", 155 | "C[Pd]": "[Pd]", 156 | "C.[Pd]": "[Pd]", 157 | "[O-2].[Pd+2]": "O=[Pd]", 158 | "[Pd+2].[OH-].[OH-]": "O[Pd]O", 159 | "Nc1ccccc1C1=CC=CC=[C-]1.Nc1ccccc1C1=CC=CC=[C-]1.Cl[Pd+].Cl[Pd+]": "Cl[Pd]c1ccccc1c1ccccc1N.Cl[Pd]c1ccccc1c1ccccc1N", 160 | "Nc1ccccc1C1=CC=CC=[C-]1.Cl[Pd+]": "Cl[Pd]c1ccccc1c1ccccc1N", 161 | "NCCC1=CC=CC=[C-]1.Cl[Pd+]": "NCCc1ccccc1[Pd]Cl", 162 | "[CH2-]C=C.[CH2-]C=C.Cl[Pd+].Cl[Pd+]": "Cl[Pd]CC=C.Cl[Pd]CC=C", 163 | "[O-2].[O-2].[Pt+4]": "O=[Pt]=O", 164 | "[O-2].[Pt+2]": "O=[Pt]", 165 | "[O-]C(=O)C.[O-]C(=O)C.[Pb+2]": "CC(=O)O[Pb]OC(=O)C", 166 | "[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[Pb+4]": "CC(=O)O[Pb](OC(=O)C)(OC(=O)C)OC(=O)C", 167 | "S=[NH4+]": "[NH4+][S-2][NH4+]", 168 | "[NH4+].[NH4+].[S-2]": "[NH4+][S-2][NH4+]", 169 | "CSC.B": "[BH3-][S+](C)C", 170 | "[BH3][S](C)C": "[BH3-][S+](C)C", 171 | "[BH2]1[H][BH2][H]1": "B", 172 | "CC[NH+](CC)CC.[Cl-]": "CCN(CC)CC.Cl", 173 | "COCCO[AlH]OCCOC.[Na]": "COCCO[AlH2](OCCOC)[Na]", 174 | "COCCO[AlH2-]OCCOC.[Na+]": "COCCO[AlH2](OCCOC)[Na]", 175 | "CC[B-](CC)CC.[Li+]": "CC[BH](CC)(CC)[Li]", 176 | "CC[BH-](CC)CC.[Li+]": "CC[BH](CC)(CC)[Li]", 177 | "CC(NC(C)C)C.[Li]": "CC(N(C(C)C)[Li])C", 178 | "CC([N-]C(C)C)C.[Li+]": "CC(N(C(C)C)[Li])C", 179 | "NC(=O)C([Si](C)(C)C)[Si](C)(C)C": "CC(=N[Si](C)(C)C)O[Si](C)(C)C", 180 | "[O-][Si](=O)[O-].[Mg+2]": "O=[Si]1O[Mg]O1", 181 | "[O-]S(=O)[O-].[Na+].[Na+]": "[Na]OS(=O)O[Na]", 182 | "[O-]S(=O)(=O)[O-].[Mg+2]": "O=S1(=O)O[Mg]O1", 183 | "[O-]S(=O)(=O)[O-].[Cu+2]": "O=S1(=O)O[Cu]O1", 184 | "[O-]S(=O)(=O)[O-].[Fe+2]": "O=S1(=O)O[Fe]O1", 185 | "[O-]S(=O)O.[Na+]": "OS(=O)O[Na]", 186 | "[O-]S(=O)(=O)O.[K+]": "[K]OS(=O)(=O)O", 187 | "[O-]S(=O)S(=O)(=O)[O-].[Na+].[Na+]": "[Na]OS(=O)S(=O)(=O)O[Na]", 188 | "[O-]S(=O)S(=O)[O-].[Na+].[Na+]": "[Na]OS(=O)S(=O)O[Na]", 189 | "[O-]OS(=O)(=O)[O-].[K+].[K+]": "[K]OOS(=O)(=O)O[K]", 190 | "[O-][N+](=O)[O-].[Ag+]": "[O-][N+](=O)O[Ag]", 191 | "[O-]N=O.[Na+]": "[Na]ON=O", 192 | "O=[P+3].[Cl-].[Cl-].[Cl-]": "ClP(=O)(Cl)Cl", 193 | "[O-]P(=O)(O)[O-].[Na+].[Na+]": "[Na]OP(=O)(O[Na])O", 194 | "[O-]P(=O)([O-])[O-].[K+].[K+].[K+]": "[K]OP(=O)(O[K])O[K]", 195 | "[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]": "[Na]OP(=O)(O[Na])O[Na]", 196 | "[O-]P(=O)(O)[O-].[K+].[K+]": "[K]OP(=O)(O[K])O", 197 | "[O-]P(=O)(O)O.[K+]": "[K]OP(=O)(O)O", 198 | "[O-]P(=O)(O)O.[Na+]": "[Na]OP(=O)(O)O", 199 | "[O-]P=O.[Na+]": "[Na]OP=O", 200 | "[O-][I](=O)(=O)=O.[Na+]": "[Na]O[I](=O)(=O)=O", 201 | "[O-][Cl]=O.[Na+]": "[Na]O[Cl]=O", 202 | "[O-][Cl](=O)(=O)=O.[Li+]": "[Li]O[Cl](=O)(=O)=O", 203 | "[C-]#N.[K+]": "[K]C#N", 204 | "[N-]=[N+]=[N-].[Na+]": "[N-]=[N+]=N[Na]", 205 | "[O-]OS(=O)(=O)O.[K+]": "[K]OOS(=O)(=O)O", 206 | "OOS(=O)(=O)[O-].[K+]": "[K]OOS(=O)(=O)O", 207 | "[K][O-]S(=O)(=O)OOS(=O)(=O)[O-].[K+].[K+]": "[K]OS(=O)(=O)OOS(=O)(=O)O[K]", 208 | "[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[Rh+2].[Rh+2]": "CC(=O)O[Rh]OC(=O)C.CC(=O)O[Rh]OC(=O)C", 209 | "[O-]C(=O)C.[O-]C(=O)C.[Rh+2]": "CC(=O)O[Rh]OC(=O)C" 210 | } 211 | -------------------------------------------------------------------------------- /models/context/v2/stage0/reagents_list_minocc100.json: -------------------------------------------------------------------------------- 1 | [ 2 | "CO", 3 | "CCO", 4 | "CCO[Na]", 5 | "O=CN(C)C", 6 | "O", 7 | "Cl", 8 | "C1CCCO1", 9 | "[Li]N([Si](C)(C)C)[Si](C)(C)C", 10 | "CCOC(=O)C", 11 | "Cc1ccccc1", 12 | "Cc1ccc(cc1)S(=O)(=O)O", 13 | "O[Na]", 14 | "CN(c1ccncc1)C", 15 | "F[P-](F)(F)(F)(F)F.CN(C(=[N+](C)C)On1nnc2c1nccc2)C", 16 | "[O-][N+](=O)C", 17 | "CCN=C=NCCCN(C)C", 18 | "[Pt]", 19 | "[H][H]", 20 | "BrB(Br)Br", 21 | "[Na]Cl", 22 | "CC#N", 23 | "[K]OC(=O)O[K]", 24 | "[Li]O", 25 | "ClCCl", 26 | "CC(NC(C)C)C", 27 | "Cl[Cu]Cl", 28 | "O=NOC(C)(C)C", 29 | "Cl[Cu]", 30 | "F[B-](F)(F)F.F[B-](F)(F)F.ClC[N+]12CC[N+](CC1)(CC2)F", 31 | "[Cl-].[NH4+]", 32 | "[Na]N([Si](C)(C)C)[Si](C)(C)C", 33 | "OC(=O)C(F)(F)F", 34 | "[BH4][Na]", 35 | "COS(=O)(=O)OC", 36 | "COC(C)(C)C", 37 | "CS(=O)C", 38 | "c1cccnc1", 39 | "O1CCOCC1", 40 | "CCCC[N+](CCCC)(CCCC)CCCC.[F-]", 41 | "[Ni]", 42 | "NN", 43 | "F[B-](F)(F)F.CN(C(=[N+](C)C)On1nnc2c1cccc2)C", 44 | "CCN(C(C)C)C(C)C", 45 | "[Li][AlH4]", 46 | "[NaH]", 47 | "[Na]OC(=O)O[Na]", 48 | "CCOC(=O)Cl", 49 | "CCN(CC)CC", 50 | "CC(=O)C", 51 | "OC(=O)O[Na]", 52 | "On1nnc2c1cccc2", 53 | "c1ccc(cc1)P(c1ccccc1)c1ccccc1", 54 | "CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]", 55 | "OS(=O)(=O)O", 56 | "CC(O)C", 57 | "O=[Cr](=O)=O", 58 | "CCOCC", 59 | "ClS(=O)Cl", 60 | "[Pd]", 61 | "N#CC(=NOC(=O)OC(C)(C)C)c1ccccc1", 62 | "ClCCCl", 63 | "CC(=O)O[BH-](OC(=O)C)OC(=O)C.[Na+]", 64 | "[O-]C(=O)C.[O-]C(=O)C.[Pd+2]", 65 | "C1CCC(CC1)P(C1CCCCC1)C1CCCCC1", 66 | "[K]OP(=O)(O[K])O[K]", 67 | "[Li]CCCC", 68 | "CI", 69 | "[O-]C(=O)C.[NH4+]", 70 | "CC(=O)O", 71 | "CC(=O)O[Na]", 72 | "C1CCC(CC1)N=C=NC1CCCCC1", 73 | "Br", 74 | "c1ccc(cc1)P([Pd](P(c1ccccc1)(c1ccccc1)c1ccccc1)(P(c1ccccc1)(c1ccccc1)c1ccccc1)P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1", 75 | "[K]I", 76 | "ClC(Cl)Cl", 77 | "O=C(C=Cc1ccccc1)C=Cc1ccccc1", 78 | "CC1(C)c2cccc(c2Oc2c1cccc2P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1", 79 | "CCCC[N+](CCCC)(CCCC)CCCC.[Br-]", 80 | "[Cs]OC(=O)O[Cs]", 81 | "O=[Pt]=O", 82 | "[O-]C(=O)O.[NH4+]", 83 | "C1=CC=C[C-]1P(c1ccccc1)c1ccccc1.C1=CC=C[C-]1P(c1ccccc1)c1ccccc1.[Fe+2]", 84 | "CC(N(C(C)C)[Li])C", 85 | "O=P(c1ccccc1)(c1ccccc1)N=[N+]=[N-]", 86 | "Cl[Ru](Cl)Cl", 87 | "[Na]O[I](=O)(=O)=O", 88 | "[O-][N+](=O)O[Na]", 89 | "[K]OC(C)(C)C", 90 | "II", 91 | "OS(=O)(=O)Cl", 92 | 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"FB(F)F", 132 | "CC([SiH](C(C)C)C(C)C)C", 133 | "CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]", 134 | "[N-]=[N+]=N[Na]", 135 | "Cl[Al](Cl)Cl", 136 | "Brc1ccccc1", 137 | "Cc1c(C)cnc2c1ccc1c2ncc(c1C)C", 138 | "N", 139 | "[O+]#CC#[O+].[Cl-].[Cl-]", 140 | "CC(=O)Cl", 141 | "N#C[Zn]C#N", 142 | "ClP(=O)(Cl)Cl", 143 | "[K]OC=O", 144 | "COCCN(S(F)(F)F)CCOC", 145 | "F[P-](F)(F)(F)(F)F.CN(C(=[N+](C)C)On1nnc2c1cccc2)C", 146 | "[K]O[Mn](=O)(=O)=O", 147 | "O=c1cccc2c1n[nH][nH]2", 148 | "CNC", 149 | "OO", 150 | "OP(=O)(O)O", 151 | "CS(=O)(=O)O", 152 | "FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F", 153 | "F[B-](F)(F)F.C[O+](C)C", 154 | "Clc1ccccc1Cl", 155 | "Clc1ccccc1", 156 | "N#C[Si](C)(C)C", 157 | "O=S1(=O)O[Cu]O1", 158 | "CNC(=O)c1cccc(c1)N", 159 | "O=C(OC(C)(C)C)OC(=O)OC(C)(C)C", 160 | "BrBr", 161 | "CC(=O)OC(=O)C", 162 | "Cl[Pd](P(c1ccccc1)(c1ccccc1)c1ccccc1)(P(c1ccccc1)(c1ccccc1)c1ccccc1)Cl", 163 | "C[Si](N=[N+]=[N-])(C)C", 164 | "C[Si](Cl)(C)C", 165 | "CC(=O)O[I]1(OC(=O)C)(OC(=O)C)OC(=O)c2c1cccc2", 166 | "[O-][N+](=O)O[Ag]", 167 | "[O-]S(=O)(=O)OOS(=O)(=O)[O-].[NH4+].[NH4+]", 168 | "COCCOC", 169 | "[Cu]C#N", 170 | "O[Ca]O", 171 | "[O-]S(=O)(=O)O.[Na+]", 172 | "[K]N([Si](C)(C)C)[Si](C)(C)C", 173 | "CC(=O)O[Pd]OC(=O)C", 174 | "F[B-](F)(F)F.[H+]", 175 | "[Li]I", 176 | "CCCCCCC", 177 | "C[Si](I)(C)C", 178 | "FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Cu+2]", 179 | "Br[Cu]Br", 180 | "CCCCP(CCCC)CCCC", 181 | "O=C(n1cncc1)n1cncc1", 182 | "[Na]OS(=O)O[Na]", 183 | "ClN1C(=O)CCC1=O", 184 | "F[Cs]", 185 | "CN", 186 | "[Li]OC(C)(C)C", 187 | "CNC1CCCCC1NC", 188 | "CO[Na]", 189 | "ClOC(C)(C)C", 190 | "O=[Mn]=O", 191 | "ClC(Cl)(Cl)Cl", 192 | "BrP(Br)Br", 193 | "[Na]", 194 | "[BH3-]C#N.[Na+]", 195 | "FC(S(=O)(=O)O)(F)F", 196 | "ClCl", 197 | "[Li]C", 198 | "[O-]C=O.[NH4+]", 199 | "O[Pd]O", 200 | "CCCCCC", 201 | "[O-]S(=S)(=O)[O-].[Na+].[Na+]", 202 | "C[N+](c1ccccc1)(C)C.Br[Br-]Br", 203 | "CN(C)C", 204 | "O=C(c1ncc[nH]1)c1ncc[nH]1", 205 | "CCCO", 206 | "BrCC1CC1", 207 | "FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Sc+3]", 208 | "O=C1C=CC(=O)C=C1", 209 | "ON1C(C)(C)CCCC1(C)C", 210 | "CC(OC(=O)C)C", 211 | "ON1C(=O)CCC1=O", 212 | "CC(=O)C#N", 213 | "[O-][N+](=O)O[Ce](O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]", 214 | "c1ccc[nH+]c1.Cc1ccc(cc1)S(=O)(=O)[O-]", 215 | "c1ncc[nH]1", 216 | "c1ccc[nH+]c1.Br[Br-]Br", 217 | "c1ccc(nc1)c1ccccn1", 218 | "CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C", 219 | "CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC", 220 | "CNCCNC", 221 | "C(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1", 222 | "F[K]", 223 | "[Rh]", 224 | "Cl[Ru](=Cc1ccccc1)(P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)(P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)Cl", 225 | "C1CCCCC1", 226 | "C1N2CN3CN1CN(C2)C3", 227 | "FC(S(=O)(=O)N(S(=O)(=O)C(F)(F)F)c1ccccc1)(F)F", 228 | "CCCCO", 229 | "Cl[Zn]Cl", 230 | "CCOC(OCC)OCC", 231 | "[Na]OS(=O)(=O)O[Na]", 232 | "[Li][BH4]", 233 | "Cl[Sn]Cl", 234 | "COCCO[AlH2](OCCOC)[Na]", 235 | "O=Cc1ccccc1", 236 | "NC(=O)N", 237 | "C[Re](=O)(=O)=O", 238 | "O=S(=O)=O", 239 | "Cc1ccc(cc1)C(C)C", 240 | "Cc1ccc(cc1)S(=O)(=O)[N-]C(C(c1ccccc1)N)c1ccccc1.Cl[Ru+]", 241 | "CC1(C)CCCC(N1)(C)C", 242 | "COP(OC)OC", 243 | "C[Al](C)C", 244 | "CC(c1cc(cc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)C", 245 | "CCN", 246 | "c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1", 247 | "CCOC=O", 248 | "O=P12OP3(=O)OP(=O)(O2)OP(=O)(O1)O3", 249 | "[Mg]", 250 | "c1ccccc1", 251 | "C[Si](C=[N+]=[N-])(C)C", 252 | "c1ccc[nH+]c1.[O-][Cr](=O)(=O)Cl", 253 | "Br[Mg]C(C)C", 254 | "CC[SiH](CC)CC", 255 | "CCCC[N+](Cc1ccccc1)(CCCC)CCCC.[Cl-]", 256 | "Nc1ccccc1", 257 | "Cl[Ti](Cl)(Cl)Cl", 258 | "CC(Cl)Cl", 259 | "[Na]OC#N", 260 | "NC(=N)N", 261 | "OC(=O)O", 262 | "[Na]OP(=O)(O[Na])O", 263 | "C[Mg]Br", 264 | "CCCC[N+](CCCC)(CCCC)CCCC.[I-]", 265 | "ClI", 266 | "[Cu]", 267 | "c1ccc2c(c1)nccc2", 268 | "[Na]ON=O", 269 | "CCC([BH-](C(CC)C)C(CC)C)C.[Li+]", 270 | "CC[N+](Cc1ccccc1)(CC)CC.[Cl-]", 271 | "ClP(Cl)Cl", 272 | "[Ag]OC(=O)O[Ag]", 273 | "ClP(=O)(c1ccccc1)Cl", 274 | "COc1ccc(c(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)P(C1CCCCC1)C1CCCCC1)OC", 275 | "OC(=O)C(C)(C)C", 276 | "N#CC(N=NC(C#N)(C)C)(C)C", 277 | "NCl", 278 | "B", 279 | "Cc1ccccn1", 280 | "CC(c1cc(cc(c1c1cccc(c1)P(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)C", 281 | "CCO[Ti](OCC)(OCC)OCC", 282 | "Cc1ccccc1C", 283 | "CCBr", 284 | "BrCC#N", 285 | "O=C1N(C)CCCN1C", 286 | "O=S1(=O)O[Mg]O1", 287 | "N#CC(Cl)(Cl)Cl", 288 | "CC[BH](CC)(CC)[Li]", 289 | "O=[Os](=O)(=O)=O", 290 | "O=C(c1ccccc1)OOC(=O)c1ccccc1", 291 | "OC(=O)C=CC(=O)O", 292 | "O=P(N=[N+]=[N-])(Oc1ccccc1)Oc1ccccc1", 293 | "[Li]O[Cl](=O)(=O)=O", 294 | "c1ccc(cc1)Oc1ccccc1", 295 | "[CH]1[CH][CH]C([CH]1)P(c1ccccc1)c1ccccc1", 296 | "Cc1cc(C)nc(c1)C", 297 | "Cl[Fe](Cl)Cl", 298 | "OCC(C1OC(=O)C(=C1[O-])O)O.[Na+]", 299 | "OCC(C1OC(=O)C(=C1O)O)O", 300 | "OC(=O)c1ccccn1", 301 | "[O-]C(=CC(=O)C)C.[O-]C(=CC(=O)C)C.[O-]C(=CC(=O)C)C.[Fe+3]", 302 | "CN1CCOCC1", 303 | "CSC", 304 | "[Li]Cl", 305 | "OOC(=O)c1cccc(c1)Cl", 306 | "[KH]", 307 | "[Cu]Br", 308 | "c1ncn[nH]1", 309 | "CC(Oc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC(C)C)C", 310 | "[O-][N+]1(C)CCOCC1", 311 | "OCCO", 312 | "OC(=O)CC(=O)O", 313 | "F[B-]([O+](CC)CC)(F)F", 314 | "C1CCCN1", 315 | "C=O", 316 | "[K]OP(=O)(O)O", 317 | "BrCC=C", 318 | "OC(=O)c1ccccc1", 319 | "O=[Al]O[Al]=O", 320 | "CCC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)Oc1nnc(c2c1cccc2)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2CC", 321 | "CC(O[Ti](OC(C)C)(OC(C)C)OC(C)C)C", 322 | "BrCBr", 323 | "COC(N(C)C)OC", 324 | "C1CCCNC1", 325 | "O=C(ON1C(=O)CCC1=O)OCC1c2ccccc2c2c1cccc2", 326 | "Cl[Ca]Cl", 327 | "CCCC[SnH](CCCC)CCCC", 328 | "ClC(=O)C(=O)Cl", 329 | "ClB(Cl)Cl", 330 | "Cc1ccccc1P(c1ccccc1C)c1ccccc1C", 331 | "CC(=O)O[I](c1ccccc1)OC(=O)C", 332 | "[Al]", 333 | "C1CNCCO1", 334 | "NC1CCCCC1N", 335 | "[Li]", 336 | "CCC(=O)O", 337 | "CC1CCCO1", 338 | "CC(OC(=O)Cl)Cl", 339 | "F[Ag]", 340 | "[Ag]O[Ag]", 341 | "N[Na]", 342 | "CC(COC(=O)Cl)C", 343 | "CCCCC", 344 | "[Li]C(C)(C)C", 345 | "O[Cl](=O)(=O)=O", 346 | "O[Ba]O", 347 | "OC(=O)O[K]", 348 | "CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C.[Cl-]", 349 | "[K]O[Os](=O)(=O)(O[K])(O)O", 350 | "Cl[Sn](Cl)(Cl)Cl", 351 | "F", 352 | "CC(=O)O[Pb]OC(=O)C", 353 | "CC=C(C)C", 354 | "ClC(=O)C=C", 355 | "N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl", 356 | "CCCCCCCCCCCCS", 357 | "CC(P(C(C)(C)C)C(C)(C)C)(C)C", 358 | "COC(=O)OC", 359 | "C=CC=C", 360 | "[Na]OC(=O)C(C(C(=O)O[K])O)O", 361 | "NCCc1ccccc1[Pd]Cl", 362 | "Oc1cccc2c1nccc2", 363 | "OC(=O)C(Cl)(Cl)Cl", 364 | "CC[Zn]CC", 365 | "[K]OS(=O)(=O)O", 366 | "CCOC(=O)N1C(OCC)C=Cc2c1cccc2", 367 | "C", 368 | "Cl[Mg]C(C)C", 369 | "C1CN2CCN1CC2", 370 | "COB(OC)OC", 371 | "CN(CCN(C)C)C", 372 | "c1ccc(cc1)c1ccccc1", 373 | "C#N", 374 | "OC(=O)CS", 375 | "BrCCBr", 376 | "Cc1ccc(cc1)S(=O)(=O)Cl", 377 | "O=C(N1CCCCC1)N=NC(=O)N1CCCCC1", 378 | "CC(c1ccccc1)N", 379 | "[K]", 380 | "O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl", 381 | "N#C[Cu]C#N", 382 | "OCC(O)C", 383 | "ClP(Cl)(Cl)(Cl)Cl", 384 | "[Li]Br", 385 | "[K]OOS(=O)(=O)O", 386 | "C[S+](C)C.[I-]", 387 | "[O-]S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC", 388 | "[Na]OCl", 389 | "CN(c1ccc(cc1)P([Pd](P(C(C)(C)C)(C(C)(C)C)c1ccc(cc1)N(C)C)(Cl)Cl)(C(C)(C)C)C(C)(C)C)C", 390 | "O=[Se]=O", 391 | "Cl[Mg]Cl", 392 | "CCCC(C)C", 393 | "[C-]#[O+]", 394 | "[Mo]", 395 | "CC([PH+](C(C)(C)C)C(C)(C)C)(C)C.F[B-](F)(F)F", 396 | "CC[N+](CC)(CC)CC.[Cl-]", 397 | "F[Sb-](F)(F)(F)(F)F.[Ag+]", 398 | "CCCCOCCCC", 399 | "Br[Mg]Br", 400 | "Clc1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(=O)O", 401 | "CS(=O)(=O)N", 402 | "CCS", 403 | "[O-]C(=O)[O-].[NH4+].[NH4+]", 404 | "O=[Si]=O", 405 | "CCNCC", 406 | "I[Cu]I", 407 | "CN(c1ccccc1c1ccccc1P(C1CCCCC1)C1CCCCC1)C", 408 | "COCCO", 409 | "Cl[Pd]c1ccccc1c1ccccc1N", 410 | "CC(c1cc(cc(c1c1ccccc1P(C(C)(C)C)C(C)(C)C)C(C)C)C(C)C)C", 411 | "COC(OC)(OC)C", 412 | "O=C=O", 413 | "CN(c1ccccc1)C", 414 | "CN(c1ccc(cc1)P(C(C)(C)C)C(C)(C)C)C", 415 | "NOS(=O)(=O)O", 416 | "CC(OB1OC(C(O1)(C)C)(C)C)C", 417 | "CCCCOC(=O)C", 418 | "ICI", 419 | "OC(=O)C1CCCN1", 420 | "[Na]S[Na]", 421 | "C=Cc1ccccc1", 422 | "CCCCCCCCCC", 423 | "CN(C(OC(C)(C)C)OC(C)(C)C)C", 424 | "COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC", 425 | "C1CCC=CC1", 426 | "CB1OC(C2N1CCC2)(c1ccccc1)c1ccccc1", 427 | "[BH3-][S+](C)C", 428 | "Cl[Sb](Cl)(Cl)(Cl)Cl", 429 | "C1CCN(C1)[P+](N1CCCC1)(N1CCCC1)On1nnc2c1cccc2.F[P-](F)(F)(F)(F)F", 430 | "c1ccc[nH+]c1.c1ccc[nH+]c1.[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]", 431 | "CCC#N", 432 | "Cc1ccccc1P([Pd](P(c1ccccc1C)(c1ccccc1C)c1ccccc1C)(Cl)Cl)(c1ccccc1C)c1ccccc1C", 433 | "CC(P(C(C)(C)C)(C(C)(C)C)[Pd]P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)C", 434 | "c1ccc2c(n1)c1ncccc1cc2", 435 | "O=[Pt]", 436 | "c1ccncn1", 437 | "CCOP(=O)(OCC)Cl", 438 | "[Hg]", 439 | "NO", 440 | "CN1CCCC1", 441 | "CC(=O)O[Hg]OC(=O)C", 442 | "OCC(C(C(Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O", 443 | "OS(=O)(=O)c1ccccc1", 444 | "CC(=O)O[Pb](OC(=O)C)(OC(=O)C)OC(=O)C", 445 | "FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Yb+3]", 446 | "BrN1C(=O)N(C(C1=O)(C)C)Br", 447 | "NCCN", 448 | "[Co]", 449 | "Cl[K]", 450 | "CCCCCCCCCCCC", 451 | "CCC(=O)C", 452 | "CN1CCN(C1=O)C", 453 | "COc1nc(nc(n1)OC)[N+]1(C)CCOCC1.[Cl-]", 454 | "O=S1(=O)CCCC1", 455 | "COc1nc(OC)nc(n1)Cl", 456 | "[Na]Br", 457 | "Sc1ccccc1", 458 | "CC(N=C=NC(C)C)C", 459 | "OS(=O)O[Na]", 460 | "CC(P(C(C)(C)C)C1[CH][CH][CH][CH]1)(C)C", 461 | "BrCc1ccccc1", 462 | "BrN1C(=O)CCC1=O", 463 | "COC1CCCC1", 464 | "Cc1c(C)ccnc1N", 465 | "F[P-](F)(F)(F)(F)F.CN(C(=[N+](C)C)n1n[n+](c2c1cccn2)[O-])C", 466 | "CN(CC(=O)O)C", 467 | "Fc1ccccc1", 468 | "NC1C(O)Cc2c1cccc2", 469 | "Cl[Ni](P(c1ccccc1)(c1ccccc1)c1ccccc1)(P(c1ccccc1)(c1ccccc1)c1ccccc1)Cl", 470 | "O1CCOCCOCCOCCOCCOCC1", 471 | "F[B-](F)(F)F.CC[O+](CC)CC", 472 | "Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)Cl)c1c(C)cc(cc1C)C", 473 | "F[P-](F)(F)(F)(F)F.CN(C(=[N+](C)C)F)C", 474 | "CC(C(O)(C)C)(O)C", 475 | "C[N+](C)(C)C.[OH-]", 476 | "CN(C(=C(C)C)Cl)C", 477 | "CS(=O)(=O)OS(=O)(=O)C", 478 | "[Na]OS(=O)S(=O)O[Na]", 479 | "CCc1ccccc1", 480 | "O=P(c1ccccc1)(c1ccccc1)c1ccccc1", 481 | "[Sn]", 482 | "ClCC(=O)Cl", 483 | "On1nnc2c1nccc2", 484 | "OOC(C)(C)C", 485 | "CC(P(C(C)(C)C)c1ccccc1c1ccccc1)(C)C", 486 | "CCCCP(C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3", 487 | "CS(=O)(=O)C", 488 | "O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1", 489 | "FC(S(=O)(=O)[O-])(F)F.[Ag+]", 490 | "O=C1CC2C(C1(CC2)CS(=O)(=O)O)(C)C", 491 | "[O-][N+](=O)O", 492 | "CSCCC(C(=O)O)N", 493 | "CC(=O)O[Rh]OC(=O)C", 494 | "OCC(F)(F)F", 495 | "Cl[Co]Cl", 496 | "C[Si](Br)(C)C", 497 | "OCCc1sc[n+](c1C)Cc1ccccc1.[Cl-]", 498 | "CC(CCON=O)C", 499 | "Cl[Ni]1(Cl)P(CCCP1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1", 500 | "O=[Hg]", 501 | "BrC(Br)(Br)Br", 502 | "N(CC1CCCCC1)CC1CCCCC1", 503 | "S=C=S", 504 | "[In]", 505 | "COC(OC)OC", 506 | "OCC1(O)OCC(C(C1O)O)O", 507 | "C[Zn]C", 508 | "CCN(C(C)C)CC", 509 | "CN(P(=O)(N(C)C)N(C)C)C", 510 | "CCOP(=O)(C(Br)(F)F)OCC", 511 | "ClC(=O)C(Cl)(Cl)Cl", 512 | "[O-][N+](=O)[O-].[NH4+]", 513 | "COC(=NS(=O)(=O)[N+](CC)(CC)CC)[O-]", 514 | "F[P-](F)(F)(F)(F)F.Br[P+](N1CCCC1)(N1CCCC1)N1CCCC1", 515 | "[Na]C#N", 516 | "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl", 517 | "[Na]OP(=O)(O[Na])O[Na]", 518 | "[Na]O[Cl]=O", 519 | "CCOC(=O)OCC", 520 | "COc1ccccc1", 521 | "Cc1ccccc1S(=O)(=O)O", 522 | "CP(C)C", 523 | "S", 524 | "CS(=O)O[Na]", 525 | "CC(c1cccc(n1)C(C)(C)C)(C)C", 526 | "O[I](=O)(=O)=O", 527 | "CCC(C)[Li]", 528 | "OCC(C)C", 529 | "FC(S(=O)(=O)O[Si](C)(C)C)(F)F", 530 | "CCC(O)(C)C", 531 | "FN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1", 532 | "[Ti]", 533 | "OC(=O)C(=O)O", 534 | "BrP(=O)(Br)Br", 535 | "ClS(=O)(=O)Cl", 536 | "CCCC#N", 537 | "CN(C(=O)Cl)C", 538 | "[K]OS(=O)(=O)OOS(=O)(=O)O[K]", 539 | "OBO", 540 | "CC1(C)OBOC1(C)C", 541 | "FC(c1ccccc1)(F)F", 542 | "FC(C(C(S(=O)(=O)F)(F)F)(F)F)(C(F)(F)F)F", 543 | "CC[Mg]Br", 544 | "Clc1nc(Cl)nc(n1)Cl", 545 | "CN(C1CCCCC1)C1CCCCC1", 546 | "[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC", 547 | "OC(c1ccccc1)C(=O)O", 548 | "CCCCCON=O", 549 | "CC(OB(OC(C)C)OC(C)C)C", 550 | "C1CC=CCCC=C1", 551 | "[Rh]1[Cl][Rh][Cl]1", 552 | "OCC(C(C(C(C=O)O)O)O)O", 553 | "[K]O[Si](C)(C)C", 554 | "OC(C(F)(F)F)C(F)(F)F", 555 | "COCCOCCOC", 556 | "NC(=S)N", 557 | "O=C(ON1C(=O)CCC1=O)OCc1ccccc1", 558 | "CC(P(C(C)(C)C)[C-]1C=CC=C1)(C)C.CC(P(C(C)(C)C)[C-]1C=CC=C1)(C)C.[Fe+2]", 559 | "OCCc1ccccc1C", 560 | "CSc1ccccc1", 561 | "CC=O", 562 | "N#Cc1ccccc1", 563 | "CC(=CC(=O)C)O", 564 | "OCCN(C)C", 565 | "[O-]C(=O)c1cccs1.[Cu+]", 566 | "I", 567 | "CCI", 568 | "[Ag]OS(=O)(=O)O[Ag]", 569 | "CCCC[N+](CCCC)(CCCC)CCCC.[OH-]", 570 | "[K]OP(=O)(O[K])O", 571 | "NC=O", 572 | "COCCOCCN(CCOCCOC)CCOCCOC", 573 | "F[B-](F)(F)F.O=[N+]=O", 574 | "Cl[Ni]Cl", 575 | "CC(CC(=O)C)C", 576 | "NNS(=O)(=O)c1ccc(cc1)C", 577 | "OCc1ccccc1", 578 | "Cl[Ce](Cl)Cl", 579 | "CCCC[Sn+2]CCCC.CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]", 580 | "Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C", 581 | "[Ru]", 582 | "OCCN(CCO)CCO", 583 | "CCOC(=O)CC(=O)C", 584 | "C1CC2CCCC(C1)B2", 585 | "C1CCCCCC(CCCC1)N1CCCCCC=NCCC1", 586 | "O=[Pd]", 587 | "CCCN", 588 | "C[Si](C(C)(C)C)(OS(=O)(=O)C(F)(F)F)C", 589 | "N=C(C(Cl)(Cl)Cl)OC(C)(C)C", 590 | "[N-]=[N+]=C(P(=O)(OC)OC)C(=O)C", 591 | "CCCCN", 592 | "CC1=CC(=[O][Fe]23(O1)(OC(=CC(=[O]3)C)C)OC(=CC(=[O]2)C)C)C", 593 | "CC([N+](=O)[O-])(C)C", 594 | "NC(=N)n1cccn1", 595 | "Br[Al](Br)Br", 596 | "Clc1cccc[n+]1C.[I-]", 597 | "P", 598 | "C[Si](N[Si](C)(C)C)(C)C", 599 | "CCl", 600 | "NC(=O)CCC(=O)NBr", 601 | "F[P-](F)(F)(F)(F)F.CCOC(=O)C(=NOC(=[N+](C)C)N1CCOCC1)C#N", 602 | "ClC(=S)Cl", 603 | "F[B-](F)(F)F.O=C1CCC(=O)N1OC(=[N+](C)C)N(C)C", 604 | "CCN(c1ccccc1)CC", 605 | "Oc1ccc(cc1)O", 606 | "CC(=O)OO", 607 | "[Li]N", 608 | "C1=CC(C=C1)[Fe]C1C=CC=C1", 609 | "CS[Na]", 610 | "NCC(=O)O", 611 | "Cn1cncc1", 612 | "[O-][N+](=O)c1ccccc1", 613 | "OB(O)O", 614 | "CCOP(OCC)OCC", 615 | "c1ccc(cc1)P(c1ccccc1)CCP(c1ccccc1)c1ccccc1", 616 | "CONC", 617 | "CCOP(=O)OCC", 618 | "FF", 619 | "[Na]OC=O", 620 | "CCOC(=O)CBr", 621 | "Oc1ccccn1", 622 | "CC(OC(=O)Cl)C", 623 | "O=[Ru]=O", 624 | "COC=O", 625 | "CCS[Na]", 626 | "CC(P(C(C)(C)C)c1ccc2c(c1c1cccc3c1cccc3)cccc2)(C)C", 627 | "[O-][N+](=O)c1cccc(c1)S(=O)(=O)[O-].[Na+]", 628 | "Cc1cc(C)cc(c1)C", 629 | "CN1CCNCC1", 630 | "C1CCN(C1)[P+](N1CCCC1)(N1CCCC1)On1nnc2c1nccc2.F[P-](F)(F)(F)(F)F", 631 | "OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O", 632 | "[Na]OP(=O)(O)O", 633 | "C[Mg]Cl", 634 | "CCCC[Mg]Cl", 635 | "ClC1CCCN(C1)[Pd](C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)Cl", 636 | "CN(c1cccc2c1c(ccc2)N(C)C)C", 637 | "O=C(N=NC(=O)OCc1ccc(cc1)Cl)OCc1ccc(cc1)Cl", 638 | "[Na]OS(=O)S(=O)(=O)O[Na]", 639 | "c1ccc(cc1)[As](c1ccccc1)c1ccccc1", 640 | "OC(=O)O[Cs]", 641 | "I[Zn]I", 642 | "O=[Mg]", 643 | "Oc1ccccc1", 644 | "CC(=O)OC=C", 645 | "CCC(O)C", 646 | "Cc1cc(nc(c1)C(C)(C)C)C(C)(C)C", 647 | "CC(=N[Si](C)(C)C)O[Si](C)(C)C", 648 | "CCCCCO", 649 | "CS", 650 | "COCOC", 651 | "OCCC(C)C", 652 | "OCC(CO)O", 653 | "O[Si](=O)O", 654 | "ClC(=O)c1ccccc1", 655 | "OCCOCC", 656 | "OCC(CO)(CO)N", 657 | "O=C1OCCN1P(=O)(N1CCOC1=O)Cl", 658 | "COC(=O)Cl", 659 | "c1ccc2c(c1)Sc1c(N2)cccc1", 660 | "CCC(O[Na])(C)C", 661 | "N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N.[K+].[K+].[K+]", 662 | "Clc1cc(ccc1Cl)OC1CCN(CC1)S(=O)(=O)c1c(C)nn(c1C)C", 663 | "O=[Mn]", 664 | "COc1ccc(c(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)P(C(C)(C)C)C(C)(C)C)OC", 665 | "O=C(C(C)(C)C)CC(=O)C(C)(C)C", 666 | "CC(=O)CC(=O)C", 667 | "C(CP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1", 668 | "Fc1nc(F)nc(n1)F", 669 | "NCCO", 670 | "[O-]S(=O)(=O)[O-].[NH4+].[NH4+]", 671 | "C1CCC(CC1)P(c1ccccc1c1ccccc1)C1CCCCC1", 672 | "O=c1ccccn1C(=S)n1ccccc1=O", 673 | "NOP(=O)(c1ccccc1)c1ccccc1", 674 | "CCCC(O)C", 675 | "ClOS(=O)=O", 676 | "ClC(=O)C(C)(C)C", 677 | "O=C(c1ccccc1)c1ccccc1", 678 | "CCCP(=O)(OP(=O)(CCC)O)O", 679 | "CCB(CC)CC", 680 | "Cl[SiH](Cl)Cl", 681 | "O=[Mo](=O)=O", 682 | "Cl[Pd]CC=C", 683 | "COc1ccc(c(c1P(C(C)(C)C)C(C)(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C", 684 | "C1CCN(C1)c1ccncc1", 685 | "BrP(c1ccccc1)(c1ccccc1)(c1ccccc1)Br", 686 | "C1CCN1", 687 | "CC(I)C", 688 | "C1=CCC=CC1", 689 | "OB(CC(C)C)O", 690 | "ClP(=O)(c1ccccc1)c1ccccc1", 691 | "[N-]=[N+]=C", 692 | "O=C1CCC(N1)C(=O)O", 693 | "Cl[Hg]Cl", 694 | "CC(=O)O[Co]OC(=O)C", 695 | "CCN=C=N", 696 | "NC(C(=O)O)CS", 697 | "CCC=O", 698 | "OC(=O)C(Cc1ccc2c(c1)cccc2)N", 699 | "O=C1CCC(=O)N1", 700 | "N#CC(O)(C)C", 701 | "OC(=O)C=C", 702 | "O1CC1", 703 | "N1CCNCC1", 704 | "[Mn]", 705 | "Cc1ccc(cc1)C", 706 | "[K]SC#N", 707 | "ClS(=O)(=O)c1ccccc1", 708 | "CCCCCCCCO", 709 | "c1ccc2c(c1)[nH]cc2", 710 | "O=C1O[Ca]O1", 711 | "CN1C(=O)CC(=O)N(C1=O)C", 712 | "B1Oc2c(O1)cccc2", 713 | "O[Cl](=O)(O)O", 714 | "CC(c1cc(cc(c1c1c(C)c(C)c(c(c1P(C(C)(C)C)C(C)(C)C)C)C)C(C)C)C(C)C)C", 715 | "C[N+](Cc1ccccc1)(C)C.Br[Br-]Br", 716 | "S=C(n1cncc1)n1cncc1", 717 | "ClC(Br)(Cl)Cl", 718 | "c1ccc2c(c1)[nH]nn2", 719 | "ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl", 720 | "CBr", 721 | "Clc1ccc(nc1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F", 722 | "CCC([BH-](C(CC)C)C(CC)C)C.[K+]", 723 | "ClC(C(Br)(Cl)Cl)(Br)Cl", 724 | "F[Na]", 725 | "c1ccc(cc1)P(c1ccccc1)C1=CC=C[CH-]1.c1ccc(cc1)P(c1ccccc1)C1=CC=C[CH-]1.[Fe+2]", 726 | "Br[Mg]c1ccccc1", 727 | "[O-]S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC", 728 | "[Li]OC(=O)O[Li]", 729 | "C1CCC(CC1)[PH+](C1CCCCC1)C1CCCCC1.F[B-](F)(F)F", 730 | "C[Si](OP(=O)=O)(C)C", 731 | "[Li]OC", 732 | "CN1CC[N+](=C1Cl)C.[Cl-]", 733 | "c1ccn[nH]1", 734 | "CCOC(OCC)(OCC)C", 735 | "F[P-](F)(F)(F)(F)F.Clc1ccc2c(c1)n(nn2)OC(=[N+](C)C)N(C)C", 736 | "[K]OC#N", 737 | "[O-][N+](=O)O[K]", 738 | "c1ccc2c(c1)cccc2", 739 | "C=C", 740 | "[K]Br", 741 | "CC(=O)O[Ag]", 742 | "OC(C(C(=O)O)O)C(=O)O", 743 | "Clc1cc(Cl)c(c(c1)Cl)C(=O)Cl", 744 | "O[NH3+].[Cl-]", 745 | "ClCc1ccccc1", 746 | "O=C1CCCCC1", 747 | "[O-][N+](=O)CC", 748 | "OC1CNCC1", 749 | "CC(OC(C)C)C", 750 | "[O-]C(=O)C(F)(F)F.[Ag+]", 751 | "O1CCOCCOCCOCCOCC1", 752 | "N#CC1(CCCCC1)N=NC1(CCCCC1)C#N", 753 | "F[B-](F)(F)F.N#[O+]", 754 | "CO[Mg]OC", 755 | "CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", 756 | "[O-]P(=O)(OP(=O)([O-])[O-])OP(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+]", 757 | "c1ccc(cc1)[C-]1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.CC(P(C(C)(C)C)[C-]1C=CC=C1)(C)C.[Fe+2]", 758 | "NCCNCCN", 759 | "CC(=O)N", 760 | "CCCC[N+](CCCC)(CCCC)CCCC.Br[Br-]Br", 761 | "Cc1ccc(cc1)S(=O)(=O)C[N+]#[C-]", 762 | "Cl[La](Cl)Cl", 763 | "C=CC#N", 764 | "c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1", 765 | "ClC(=O)OCc1ccccc1", 766 | "SCC(C(CS)O)O", 767 | "ClCI", 768 | "Cl[In](Cl)Cl", 769 | "Cl[Rh](P(c1ccccc1)(c1ccccc1)c1ccccc1)(P(c1ccccc1)(c1ccccc1)c1ccccc1)P(c1ccccc1)(c1ccccc1)c1ccccc1", 770 | "O=S1(=O)O[Fe]O1", 771 | "CC(=S)N", 772 | "NC(=O)OC(C)(C)C", 773 | "S=C(Oc1ccccn1)Oc1ccccn1", 774 | "CN(C(=N)N(C)C)C", 775 | "CC[Al](CC)Cl", 776 | "ClC(=O)Cl", 777 | "[K]OOS(=O)(=O)O[K]", 778 | "COCCOCCO", 779 | "CC(C[Al]CC(C)C)C", 780 | "c1ccc(cc1)P(c1ccccc1Oc1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1", 781 | "CC1[O+][Rh-3]234(#[Rh-3](O1)([OH2+])(OC([O+]2)C)([O+][CH](=[O]4)C)[O+][CH](=[O]3)C)[OH2+]", 782 | "[OH2+][Rh-3]1234#[Rh-3]([OH2+])(OC([O+]4)C)(OC([O+]3)C)([O+]C(O2)C)[O+]C(O1)C", 783 | "COC", 784 | "[Ca]", 785 | "Cl[Ru]Cl", 786 | "Cl[Ti](Cl)Cl", 787 | "CON", 788 | "CC1CO1", 789 | "COC(OC)(C)C", 790 | "[O-][W](=O)(=O)[O-].[Na+].[Na+]", 791 | "[NH4+][S-2][NH4+]", 792 | "[O-]OC(=O)c1ccccc1C(=O)[O-].[Mg+2]", 793 | "[SiH3]c1ccccc1", 794 | "OC1CCCCC1", 795 | "C[N+](C)(C)C.[Cl-]", 796 | "O=COC(=O)C", 797 | "CC(N)C", 798 | "[K]C#N", 799 | "NS(=O)(=O)O", 800 | "CC", 801 | "[Ir]", 802 | "CC(=O)OC(C)(C)C", 803 | "C#C", 804 | "COS(=O)(=O)C(F)(F)F", 805 | "CC(N)(C)C", 806 | "CC[N+](CC)(CC)CC.[Br-]", 807 | "[Na]OP=O", 808 | "CCOP(=O)(OCC)OCC", 809 | "O=CN1CCOCC1", 810 | "CNN", 811 | "OCCOCCO", 812 | "[F-].[NH4+]", 813 | "O=[I](=O)c1ccccc1C(=O)O", 814 | "Cc1cccc(c1)C", 815 | "COCCOC(=O)N=NC(=O)OCCOC", 816 | "[O-]S(=O)(=O)C.Nc1ccccc1C1=CC=CC=[C-]1.[Pd+2]", 817 | "CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C", 818 | "O=CN(c1ccccc1)C", 819 | "COC(=O)C", 820 | "CC(O[AlH-](OC(C)(C)C)OC(C)(C)C)(C)C.[Li+]", 821 | "COc1ccc(cc1)O", 822 | "CCCCN(CCCC)CCCC", 823 | "O=C1OC(=O)c2c1cccc2", 824 | "Ic1ccccc1", 825 | "BrCC#C", 826 | "Cl[Cr]Cl", 827 | "CCCCCCO", 828 | "C[Mg]I", 829 | "C[S+](=O)(C)C.[I-]", 830 | "CCCI", 831 | "CCCCON=O", 832 | "CN(C(=O)N=NC(=O)N(C)C)C", 833 | "CC(Oc1ccccc1C=[Ru](=C1N(CCN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)(Cl)Cl)C", 834 | "[LiH]", 835 | "O=CN1CCCCC1", 836 | "O=C1NC(=O)c2c1cccc2", 837 | "F[P-](F)(F)(F)(F)F.CN(C(=[N+]1N=[N+](c2c1cccn2)[O-])N(C)C)C", 838 | "C1CCC(CC1)NC1CCCCC1", 839 | "O=C(C(F)(F)F)O[I](c1ccccc1)OC(=O)C(F)(F)F", 840 | "CC1CCCCC1", 841 | "[SiH4]", 842 | "F[P-](F)(F)(F)(F)F.CN(C(=[N+]1N=[N+](c2c1cccc2)[O-])N(C)C)C", 843 | "BrC(Br)Br", 844 | "NC1CCCCC1", 845 | "CCC(=O)CC", 846 | "[Ag]", 847 | "[AlH3]", 848 | "CCN(P1(=NC(C)(C)C)N(C)CCCN1C)CC", 849 | "ClC(=O)Oc1ccc(cc1)[N+](=O)[O-]", 850 | "Cl[Zr](Cl)(Cl)Cl", 851 | "CC(OOC(C)(C)C)(C)C", 852 | "CCCC[Sn](CCCC)(CCCC)Cl", 853 | "O=S1(=O)O[Ca]O1", 854 | "[Au]", 855 | "NC1CC1", 856 | "C[Sn](C)C", 857 | "CO[K]", 858 | "F[B-](F)(F)F.[Ag+]", 859 | "N=C=N", 860 | "C[Sn](O)(C)C", 861 | "C1COC=CC1", 862 | "NCc1ccccc1", 863 | "Clc1cccc(c1)C(=O)O", 864 | "[O-]B1OO1.[Na+]", 865 | "CCCCCCCC", 866 | "[Ar]", 867 | "CC(=O)O[Zn]OC(=O)C", 868 | "Nc1ccccn1", 869 | "CCC(=O)Cl", 870 | "N=C(c1ccccc1)c1ccccc1", 871 | "c1nnn[nH]1", 872 | "OCCNCCO", 873 | "ClB(C1CC2CC(C1C)C2(C)C)C1CC2CC(C1C)C2(C)C", 874 | "[Na]OS(=O)(=O)OOS(=O)(=O)O[Na]", 875 | "[W]", 876 | "CCON=C1CN(C1)c1ncc(cn1)c1cccc(c1F)CO[Si](C(C)(C)C)(C)C", 877 | "OP=O", 878 | "CCN=C=NCCCN(CC)CC", 879 | "CCCC[Sn](=O)CCCC", 880 | "O=S(=O)(N1OC1c1ccccc1)c1ccccc1", 881 | "[O-]C(=O)[O-].CC[NH+](CC)CC.CC[NH+](CC)CC", 882 | "Clc1ccc(cc1)Cl", 883 | "CCCC[Sn](N=[N+]=[N-])(CCCC)CCCC", 884 | "C[Si](C(C)(C)C)(Cl)C", 885 | "O=C1c2ccccc2C(=O)C1(O)O", 886 | "CCCN(CCC)CCC", 887 | "C[N+](Cc1ccccc1)(C)C.[OH-]", 888 | "[Br-].[NH4+]", 889 | "Oc1cccc2c1nn[nH]2", 890 | "c1ccc[nH+]c1.[Cl-]", 891 | "Clc1cnc(c(c1)N)Cl", 892 | "CC1(C)COB(OC1)B1OCC(CO1)(C)C", 893 | "Cl[Fe]Cl", 894 | "OB(c1ccccc1)O", 895 | "CCCP(=O)(O)O", 896 | "S=C=NC(=O)c1ccccc1", 897 | "CC1CCCCN1[BH3]", 898 | "S=P12SP3(=S)SP(=S)(S2)SP(=S)(S1)S3", 899 | "CCOP(=O)(On1nnc2c(c1=O)cccc2)OCC", 900 | "CCOC(=O)OC(=O)OCC", 901 | "Cl[Mg]C(C)(C)C", 902 | "Cl[Mn]Cl", 903 | "ClC(C(=O)O)Cl", 904 | "CC(CO)N", 905 | "CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]", 906 | "C[N+](Cc1ccccc1)(C)C.[Cl-]", 907 | "O=[Si]1O[Mg]O1", 908 | "BrC#N", 909 | "CN=C=O", 910 | "ClC=[N+](C)C.[Cl-]", 911 | "Cc1cc(C)c(c(c1C)C)C", 912 | "C#C[Si](C)(C)C", 913 | "NC(=O)c1ccccc1", 914 | "OCC(C(C(C(CO)O)O)O)O", 915 | "OC(c1ccccc1)(c1ccccc1)C1CCCN1", 916 | "COC(=O)NS(=O)(=O)[N+](CC)(CC)CC.[OH-]", 917 | "CC(Br)Br", 918 | "CN(C1CCCCC1N)C", 919 | "CC(=O)O[Cs]", 920 | "C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O", 921 | "OCCN1CCN(CC1)CCS(=O)(=O)O", 922 | "O[Cs]", 923 | "CCOP(=O)(C#N)OCC", 924 | "CC(P(C(C)(C)C)C1=CC=C[CH-]1)(C)C.CC(P(C(C)(C)C)C1=CC=C[CH-]1)(C)C.[Cl-].[Cl-].[Fe+2].[Pd+2]", 925 | "C1CCC2C(C1)CCCC2", 926 | "[BH4][K]", 927 | "O=C1C=CC(=O)O1", 928 | "O=C=NS(=O)(=O)Cl", 929 | "COC(=O)C(=C)C", 930 | "[Cr]", 931 | "ClN1C(=O)N(C(C1=O)(C)C)Cl", 932 | "CC(CC(C)(C)C)C", 933 | "CCOB(OCC)OCC", 934 | "CCOC(=O)C(=O)OCC", 935 | "C1CCc2c(C1)cccc2", 936 | "O=[Zn]", 937 | "C1N=CC2N(CC1)CCCC2", 938 | "c1cccs1", 939 | "CC(O[Al](OC(C)C)OC(C)C)C", 940 | "COS(=O)(=O)c1ccc(cc1)C", 941 | "CCOC(=O)N1C(=O)c2c(C1=O)cccc2", 942 | "[O-]S(=O)(=O)c1cccc(c1)P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]", 943 | "[BH]1234[H][BH]561[BH]173[BH]34([H]2)[BH]247[BH]761[BH]165[H][BH]586[BH]32([BH]4715)[H]8", 944 | "ClC(C(Cl)Cl)Cl", 945 | "O=[Ca]", 946 | "OCC=C", 947 | "[Li]c1ccccc1", 948 | "CCCC[Sn](CCCC)(Cl)Cl", 949 | "Cc1cccc(c1)O", 950 | "C1CCC[NH2+]C1.[O-]C(=O)C", 951 | "Fc1c(O)c(F)c(c(c1F)F)F", 952 | "O[Cr](=O)(=O)O", 953 | "NCCCN(C)C", 954 | "ON1C(=O)c2c(C1=O)cccc2", 955 | "C[Si](O[Si](C)(C)C)(C)C", 956 | "c1coc(c1)P(c1ccco1)c1ccco1", 957 | "O=S=O", 958 | "ON=Cc1ccccc1O", 959 | "C[Al](Cl)C", 960 | "COCC(O)C", 961 | 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"C1CCC(CC1)P(c1ccccc1c1ccccc1P(C1CCCCC1)C1CCCCC1)C1CCCCC1", 1015 | "CCOC(=O)CSc1cnc(s1)N", 1016 | "COC(=O)C(N1Cc2c(C1=O)cc(cc2)c1ccc(cc1)NC(=O)c1ccccc1)C(C)C", 1017 | "CC(CC1C(=O)NC(CN1C(=O)C=Cc1ccccc1)CC(C)C)C", 1018 | "Fc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)c1ccc(cc1)C1(N)CCC1", 1019 | "BrC1=C(c2ccccc2)c2c(C1=O)cc(cc2)OCCN1CCOCC1", 1020 | "OC(=O)Cc1csc(n1)NC(=O)N(c1ccc(cc1)S(=O)(=O)C)CC1CCCC1", 1021 | "[O-][N+](=O)[N+](=O)[O-]", 1022 | "CN(c1ccc(cc1)c1nc2c([nH]1)ncc(c2N1CCN(CC1)C(=O)Nc1ccccc1)Br)C", 1023 | "Brc1ccc2c(c1)c1nc([nH]c(=O)c1o2)C1CCN(CC1)C(=O)OC(C)(C)C", 1024 | "COC(C(=O)O)Cc1ccc(cc1)OCCCOc1ccccc1", 1025 | "CCOC(C(=O)O)Cc1ccc(cc1)OC(C(=O)NCCc1ccc(cc1)Oc1ccccc1)C", 1026 | "NC(=O)C[Si](C)(C)C", 1027 | "[N-]=[N+]=N[K]" 1028 | ] 1029 | -------------------------------------------------------------------------------- /models/context/v2/stage1/50_multicategorical_input_reagents_wlnlen512_wlnstep3/model-densegraph-08-4.08.hdf5.final-tf.20191118/assets/.gitkeep: 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