inchikey stringlengths 27 27 | name stringlengths 8 41 | smiles stringlengths 16 156 | source stringclasses 2
values | docked bool 1
class | batch stringclasses 12
values | S_occupancy float64 0 1 | S_portal float64 0 0.2 | S_accessibility float64 0 0.22 | S_orientation float64 0 1 |
|---|---|---|---|---|---|---|---|---|---|
CDQHRZRAMWXLIA-UHFFFAOYSA-N | CDQHRZRAMWXLIA | CC1(C)CC(C)(c2ccc(O)cc2O)N(c2cccc(Cl)c2)C(=S)N1 | geom_drugs | true | batch7 | 0.546344 | 0 | 0 | 0 |
CEMWDBKNMIMGOU-UHFFFAOYSA-N | CEMWDBKNMIMGOU | Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(Br)c1 | geom_drugs | true | batch7 | 1 | 0.00928 | 0.009549 | 0.649014 |
CEYPKJQEJNQHFO-UHFFFAOYSA-N | CEYPKJQEJNQHFO | COc1cc(C)c(NC(=O)C(=S)N2CCCC2)cc1C | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.23963 |
CFIYJXLBYHAXKF-OVCLIPMQSA-N | CFIYJXLBYHAXKF | CC(C)NC(=S)N/N=C/C1=CCC2CC1C2(C)C | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.604786 |
CFMJVOSEWRJGEP-SECBINFHSA-N | CFMJVOSEWRJGEP | COC(=O)[C@H]1CN(C(=O)c2ccccc2)C(=O)N1 | geom_drugs | true | batch7 | 1 | 0.018507 | 0.042 | 0 |
CFMMQIQAJHLTTL-XNTDXEJSSA-N | CFMMQIQAJHLTTL | O=S(=O)(N/N=C/c1ccccc1F)c1ccccc1 | geom_drugs | true | batch7 | 0.965824 | 0 | 0 | 0 |
CFPJVGNMBPOINZ-UHFFFAOYSA-N | CFPJVGNMBPOINZ | Cc1ccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c(C)c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.310237 |
CFTNFDSEYGKMCU-UHFFFAOYSA-N | CFTNFDSEYGKMCU | COc1ccc(CNC(=O)c2ccncc2)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.265964 |
CFVDXHSQQLTGMR-UHFFFAOYSA-O | CFVDXHSQQLTGMR | Cc1ccc(Cl)c(OCC[NH+]2CCc3ccccc3C2)c1 | geom_drugs | true | batch7 | 1 | 0.055421 | 0.121883 | 0 |
CFYVRWGQGFBSSD-UHFFFAOYSA-N | CFYVRWGQGFBSSD | CC1(C)CN=C(N(Cc2ccccc2)C(=O)Nc2ccccc2)S1 | geom_drugs | true | batch7 | 0.92329 | 0.039735 | 0.042236 | 0.379142 |
CFZSTAZHERQKDY-UHFFFAOYSA-N | CFZSTAZHERQKDY | Clc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 | geom_drugs | true | batch7 | 1 | 0.135284 | 0.135687 | 0.639383 |
CGMYLGJTNSIHMF-ZHACJKMWSA-N | CGMYLGJTNSIHMF | CSc1cccc(NC(=O)/C=C/c2ccccc2)c1 | geom_drugs | true | batch7 | 0.771698 | 0 | 0 | 0.166778 |
CGNXHLMIDNSTOX-UHFFFAOYSA-N | CGNXHLMIDNSTOX | C=CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.786018 |
CGSFAAFREOQVKX-UHFFFAOYSA-N | CGSFAAFREOQVKX | Cc1cccc(NC(=O)C2CC(=O)OC23CCCC3)c1 | geom_drugs | true | batch7 | 0.84546 | 0.000414 | 0.043277 | 0.17744 |
CHGQAWXILJBOEP-UHFFFAOYSA-O | CHGQAWXILJBOEP | O=C(c1cccc(F)c1)N1CCC([NH+]2CCOCC2)CC1 | geom_drugs | true | batch7 | 1 | 0.11357 | 0.118836 | 0.668801 |
CHILCFMQWMQVAL-UHFFFAOYSA-N | CHILCFMQWMQVAL | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O | geom_drugs | true | batch7 | 0.954894 | 0.000501 | 0.011299 | 0.171473 |
CHLPBTYHUZCEQX-UHFFFAOYSA-N | CHLPBTYHUZCEQX | CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Br)CC1 | geom_drugs | true | batch7 | 1 | 0.140467 | 0.14617 | 0.759755 |
CHNWVENRMYNFAF-UHFFFAOYSA-N | CHNWVENRMYNFAF | COc1ccc(OC)c(NC(=O)Cc2cccs2)c1 | geom_drugs | true | batch7 | 0.945165 | 0 | 0 | 0.418388 |
CHQXNPVEBQOTJA-UHFFFAOYSA-N | CHQXNPVEBQOTJA | CCCN1CCN(C(=O)c2ccccc2-c2nc3ccccc3s2)CC1 | geom_drugs | true | batch7 | 0.719811 | 0.001046 | 0.124723 | 0.112456 |
CHRKMONOOHNWHG-UHFFFAOYSA-O | CHRKMONOOHNWHG | COc1ccccc1N1CC[NH+](Cc2ccccc2)CC1 | geom_drugs | true | batch7 | 1 | 0.030579 | 0.14044 | 0 |
CHRORWUSUCGNSV-UHFFFAOYSA-N | CHRORWUSUCGNSV | O=C(NNc1cccc(Cl)n1)Nc1ccccc1F | geom_drugs | true | batch7 | 0.844244 | 0.021624 | 0.04344 | 0 |
CHSXDIVSIPLISQ-UHFFFAOYSA-N | CHSXDIVSIPLISQ | O=C(COc1ccccc1)NC1CCSC1=O | geom_drugs | true | batch7 | 0.997052 | 0 | 0 | 0 |
CHYIFIPQVQXJOU-UHFFFAOYSA-N | CHYIFIPQVQXJOU | Cc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1C | geom_drugs | true | batch7 | 1 | 0.112744 | 0.139944 | 0.673925 |
CIMAKSUDEBKKMK-UHFFFAOYSA-N | CIMAKSUDEBKKMK | CC(=O)CCC(=O)NCCc1ccccc1F | geom_drugs | true | batch7 | 0.975177 | 0 | 0 | 0 |
CIWRDWAUUPZWBL-UHFFFAOYSA-N | CIWRDWAUUPZWBL | CC(C)C(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12 | geom_drugs | true | batch7 | 0.807371 | 0 | 0 | 0.031695 |
CJDSIMNGKXVUAS-UHFFFAOYSA-N | CJDSIMNGKXVUAS | Cc1cccc(NC(=O)CCn2nc(C)cc2C)c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.329964 |
CJOZWYPAQFUNMT-UHFFFAOYSA-N | CJOZWYPAQFUNMT | C=CCc1c(Cl)nc(C)nc1NCc1ccccc1 | geom_drugs | true | batch7 | 0.771698 | 0 | 0 | 0.563581 |
CJSBBECUJITPTA-UHFFFAOYSA-N | CJSBBECUJITPTA | Oc1c(Br)cc(C2N=C(c3ccccc3)NO2)cc1Br | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.060055 |
CKBQIGHTRVEAAC-UHFFFAOYSA-N | CKBQIGHTRVEAAC | CCC(CC)NC(=O)c1ccc2nc[nH]c2c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
CKLZWCCPNQVFRA-UHFFFAOYSA-N | CKLZWCCPNQVFRA | CC(C)N(NC(=O)c1cccc2ccccc12)C(C)C | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.245276 |
CKQDXSSFFLKDFN-UHFFFAOYSA-N | CKQDXSSFFLKDFN | COc1ccccc1CC(=O)NC1CCCCCC1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
CKTWSEFPYXPJJG-UHFFFAOYSA-N | CKTWSEFPYXPJJG | Cc1cccc(NP(C)(=O)c2nc3c(s2)CCCC3)c1 | geom_drugs | true | batch7 | 0.72388 | 0 | 0 | 0.33128 |
CKYAOVHGGIPVSJ-UHFFFAOYSA-N | CKYAOVHGGIPVSJ | CC1=C(C(=O)N2CCOCC2)C(c2cccc3ccccc23)NC(=S)N1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.197374 |
CKZSYNAGRBPZAA-UHFFFAOYSA-N | CKZSYNAGRBPZAA | CC(=O)Nc1ccc(CN2CCCCCCC2)cc1 | geom_drugs | true | batch7 | 1 | 0.065254 | 0.121878 | 0 |
CKZXADVHFFKWKQ-UHFFFAOYSA-N | CKZXADVHFFKWKQ | COc1ccccc1C(=O)C(O)c1ccccc1OC | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.202808 |
CLASAYRVNJFDTB-FQEVSTJZSA-N | CLASAYRVNJFDTB | S=C1NC[C@H](CC2CCCCC2)N1CCc1cccc2ccccc12 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.497554 |
CLOJSIRZNDJBSW-XYOKQWHBSA-N | CLOJSIRZNDJBSW | C/C(=N\NC(=O)c1ccn(C)n1)c1ccco1 | geom_drugs | true | batch7 | 0.871403 | 0 | 0 | 0 |
CLUGLRBGSOIVLE-UHFFFAOYSA-N | CLUGLRBGSOIVLE | Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n[nH]1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.606732 |
CMAKZYKJFVSLBM-UHFFFAOYSA-N | CMAKZYKJFVSLBM | COc1cc(NC(=O)c2ccccc2)cc(OC)c1 | geom_drugs | true | batch7 | 0.919222 | 0 | 0 | 0 |
CMNHXYAZDZPGGI-UHFFFAOYSA-N | CMNHXYAZDZPGGI | Cc1cccc(NC(=O)NC2CCCc3ccccc32)c1 | geom_drugs | true | batch7 | 0.771698 | 0.01512 | 0.04273 | 0.211797 |
CMSCSUOXMWPINP-UHFFFAOYSA-N | CMSCSUOXMWPINP | Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c(C)o1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.120448 |
CMXBLBDEIROVGW-UHFFFAOYSA-N | CMXBLBDEIROVGW | Cc1cnc(NC(=O)CSc2c(Cl)cccc2Cl)s1 | geom_drugs | true | batch7 | 0.472583 | 0 | 0 | 0.233412 |
CMYOELAEZMTMGH-UHFFFAOYSA-N | CMYOELAEZMTMGH | O=C1NN=C(c2ccccc2)CC1c1c[nH]c2ccccc12 | geom_drugs | true | batch7 | 0.945165 | 0 | 0 | 0.739978 |
CNDXSKWUIWEEAS-UHFFFAOYSA-N | CNDXSKWUIWEEAS | Fc1ccc(N2CCN(Cc3cnc(Cl)s3)CC2)cc1 | geom_drugs | true | batch7 | 1 | 0.045707 | 0.137643 | 0.174375 |
CNFMDDGDYAXBSJ-UHFFFAOYSA-N | CNFMDDGDYAXBSJ | c1ccc2[nH]c(SCCN3CCOCC3)nc2c1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.547939 |
CNUKCRQWTYDAEH-FQGSWJHASA-N | CNUKCRQWTYDAEH | C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CC(C)OC(C)C4)[C@H]3C[C@@H]12 | geom_drugs | true | batch7 | 1 | 0.016323 | 0.072675 | 0.461589 |
COERLGBXJVKIGX-UHFFFAOYSA-N | COERLGBXJVKIGX | CCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1 | geom_drugs | true | batch7 | 0.971109 | 0 | 0 | 0.330071 |
COIXADGTSRVNFP-UHFFFAOYSA-N | COIXADGTSRVNFP | CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)c1C | geom_drugs | true | batch7 | 0.919222 | 0.001512 | 0.088719 | 0.170614 |
COKBKFSTDQZKEH-UHFFFAOYSA-N | COKBKFSTDQZKEH | Cc1ccccc1Nc1ncc(C#N)c(N)n1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.119783 |
CONGVSIUCCCFKA-UHFFFAOYSA-N | CONGVSIUCCCFKA | O=C(NCc1ccccn1)Nc1cccc(Cl)c1 | geom_drugs | true | batch7 | 0.84546 | 0.020006 | 0.042105 | 0 |
COTOPHGXEMPPEE-UHFFFAOYSA-N | COTOPHGXEMPPEE | NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 | geom_drugs | true | batch7 | 0.745755 | 0.000649 | 0.012037 | 0.334104 |
COXKBBHKKZRRRM-UHFFFAOYSA-N | COXKBBHKKZRRRM | CCOc1cccc(N2C(=O)CC(=O)NC2=O)c1 | geom_drugs | true | batch7 | 0.867335 | 0.029233 | 0.043998 | 0.309263 |
COZSSXVMJMSTQW-UHFFFAOYSA-N | COZSSXVMJMSTQW | O=C(NCc1cccs1)c1noc2c1CCCC2 | geom_drugs | true | batch7 | 0.997052 | 0 | 0 | 0 |
CPHFYPIHYVHCAM-UHFFFAOYSA-O | CPHFYPIHYVHCAM | O=C(COc1ccc2ccccc2c1)N1CC[NH2+]CC1 | geom_drugs | true | batch7 | 1 | 0.112602 | 0.152214 | 0.621611 |
CPICQDAXAGSODF-UHFFFAOYSA-N | CPICQDAXAGSODF | COc1ccc(C(C)NC(=O)c2ccccc2)cc1 | geom_drugs | true | batch7 | 0.997052 | 0 | 0 | 0.511555 |
CPLPKNRSYWIUDF-UHFFFAOYSA-O | CPLPKNRSYWIUDF | O=C(CN1C2=NCC[NH+]2c2ccccc21)c1ccc(Br)s1 | geom_drugs | true | batch7 | 0.749028 | 0.011873 | 0.049587 | 0.332682 |
CPTBEHARMMXWAR-UHFFFAOYSA-N | CPTBEHARMMXWAR | COc1cc2c(cc1OC)CN(Cc1cccs1)CC2 | geom_drugs | true | batch7 | 1 | 0.042038 | 0.138154 | 0 |
CPXJADQXKOAHOP-UHFFFAOYSA-N | CPXJADQXKOAHOP | CC(C)Oc1ccc(C2NC(=O)NC2=O)cc1 | geom_drugs | true | batch7 | 1 | 0.022755 | 0.042975 | 0.433525 |
CPXKBJJTCAILMC-UHFFFAOYSA-N | CPXKBJJTCAILMC | CCC(NC(=S)NC1CCCCC1)c1ccc(C)cc1 | geom_drugs | true | batch7 | 0.92329 | 0 | 0 | 0.485472 |
CQERVFFAOOUFEQ-UHFFFAOYSA-N | CQERVFFAOOUFEQ | O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1 | geom_drugs | true | batch7 | 1 | 0.079736 | 0.13744 | 0.440873 |
CQGMLLPWHNFHKU-UHFFFAOYSA-N | CQGMLLPWHNFHKU | O=C(Nc1ccccc1Oc1ccccc1)C1CCCC1 | geom_drugs | true | batch7 | 0.893278 | 0 | 0 | 0.294286 |
CQJUZTSFAKPPDQ-UHFFFAOYSA-N | CQJUZTSFAKPPDQ | O=C(NN=C1CCCCC1)c1ccccc1-n1cccc1 | geom_drugs | true | batch7 | 0.875472 | 0 | 0 | 0.296639 |
CQLNDXQKFYZEER-UHFFFAOYSA-N | CQLNDXQKFYZEER | Cc1cc(Cl)ccc1Nc1ncccc1C(N)=O | geom_drugs | true | batch7 | 0.833314 | 0 | 0 | 0.553163 |
CRHWWLGKAQRXFX-UHFFFAOYSA-N | CRHWWLGKAQRXFX | O=S(=O)(NC(=NC1CCCC1)C(F)(F)F)c1ccccc1 | geom_drugs | true | batch7 | 0.971529 | 0.008207 | 0.011649 | 0.334449 |
CRKWRKJYTWXEFR-UHFFFAOYSA-N | CRKWRKJYTWXEFR | CCc1ccc(C(C)NC(=O)C2CCCO2)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.101015 |
CRUUIYIDIZATLS-UHFFFAOYSA-N | CRUUIYIDIZATLS | O=C1CSC(c2ccccc2)N1CC12CC3CC(CC(O)(C3)C1)C2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.360571 |
CRWXYROJUWZFOO-UHFFFAOYSA-N | CRWXYROJUWZFOO | C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S | geom_drugs | true | batch7 | 0.941097 | 0 | 0 | 0.262176 |
CRYVJIQYXBVRIF-UHFFFAOYSA-N | CRYVJIQYXBVRIF | O=C(NNC(=O)c1cccs1)c1ccc(Cl)cc1 | geom_drugs | true | batch7 | 0.693868 | 0 | 0 | 0 |
CSDHFPLBLAZQAS-UHFFFAOYSA-N | CSDHFPLBLAZQAS | Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.39023 |
CSXZOGWWQNYZQR-UHFFFAOYSA-N | CSXZOGWWQNYZQR | CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-] | geom_drugs | true | batch7 | 0.446639 | 0.004217 | 0.012973 | 0.66393 |
CTALCSJNAZILLT-UHFFFAOYSA-N | CTALCSJNAZILLT | Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C | geom_drugs | true | batch7 | 0.598231 | 0.012458 | 0.045527 | 0.206948 |
CTOZZHAOXXILRB-UHFFFAOYSA-N | CTOZZHAOXXILRB | CCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.577873 |
CTUFWTXJHOXANJ-UHFFFAOYSA-N | CTUFWTXJHOXANJ | O=C1OC(C(=O)Nc2nccs2)Cc2ccccc21 | geom_drugs | true | batch7 | 0.693868 | 0.010642 | 0.047042 | 0.343379 |
CTUZRZDIZZPBCI-UHFFFAOYSA-N | CTUZRZDIZZPBCI | CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1 | geom_drugs | true | batch7 | 0.745755 | 0.003453 | 0.036289 | 0.093985 |
CTWQZHUOKQIYSP-UHFFFAOYSA-N | CTWQZHUOKQIYSP | COc1ccc(C(C)(C)C)cc1NC(=O)C1CCCO1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.149537 |
CUGZMSBAWFPYJV-UHFFFAOYSA-N | CUGZMSBAWFPYJV | O=C(NCc1ccccc1)c1noc2c1CCCC2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
CUILVPGDLGSLFT-UHFFFAOYSA-N | CUILVPGDLGSLFT | O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 | geom_drugs | true | batch7 | 0.980838 | 0.021279 | 0.042628 | 0 |
CUOILHXFUIJEFJ-UHFFFAOYSA-N | CUOILHXFUIJEFJ | CC(=O)Nc1cc(C(F)(F)F)ccc1OCC1CCCO1 | geom_drugs | true | batch7 | 0.92329 | 0.000067 | 0.012688 | 0.169707 |
CUUDOECMUOESMY-UHFFFAOYSA-N | CUUDOECMUOESMY | CCOc1ccccc1NC(=S)NC1CCCCC1 | geom_drugs | true | batch7 | 0.797642 | 0 | 0 | 0.274508 |
CUXNEHWLLUYBFR-UHFFFAOYSA-N | CUXNEHWLLUYBFR | O=C(NC1CCCC1)c1cc(-c2ccccc2)nc2ccccc12 | geom_drugs | true | batch7 | 0.819517 | 0 | 0 | 0.069679 |
CVEMZNWFQHFLMM-UHFFFAOYSA-N | CVEMZNWFQHFLMM | CC(C)CN(CC(C)C)C(=O)Nc1ccccc1F | geom_drugs | true | batch7 | 0.80171 | 0.035447 | 0.04257 | 0.344681 |
CVFDUSPRRDVDAK-UHFFFAOYSA-N | CVFDUSPRRDVDAK | Clc1ccc(C(CCN2CCCC2)Cc2ccccc2)cc1 | geom_drugs | true | batch7 | 1 | 0.003142 | 0.144277 | 0.009313 |
CVZIRDLTVVTXNF-UHFFFAOYSA-N | CVZIRDLTVVTXNF | O=C(C(=O)N1CCc2ccccc2C1)c1c[nH]c2ccccc12 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.183893 |
CWBGYMHRYGCGHN-UHFFFAOYSA-N | CWBGYMHRYGCGHN | C#CC(CC)(CC)NC(=O)NC1CCCCC1 | geom_drugs | true | batch7 | 0.949234 | 0.031125 | 0.042578 | 0.516977 |
CWBUJOJLMCSGCR-UHFFFAOYSA-N | CWBUJOJLMCSGCR | COc1ccc(NC(=O)COC(C)=O)cc1Cl | geom_drugs | true | batch7 | 0.833314 | 0.000011 | 0.043026 | 0 |
CWEZWUZFIMDYDQ-UHFFFAOYSA-N | CWEZWUZFIMDYDQ | CN(CCO)C(=O)C(c1ccccc1)c1ccccc1 | geom_drugs | true | batch7 | 0.919222 | 0 | 0 | 0.262351 |
CWHDQNFPXGCUSM-UHFFFAOYSA-N | CWHDQNFPXGCUSM | Cc1ccccc1S(=O)(=O)NCC1CCCO1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.362601 |
CWOSFKBOIRDKQC-UHFFFAOYSA-N | CWOSFKBOIRDKQC | CCCCNC(=S)N1CCn2cccc2C1c1cccnc1 | geom_drugs | true | batch7 | 0.953303 | 0 | 0 | 0 |
CWVRUDVYHGCAGU-UHFFFAOYSA-N | CWVRUDVYHGCAGU | O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1F | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.385848 |
CWWMXLJPEOSCPI-UHFFFAOYSA-O | CWWMXLJPEOSCPI | O=C(C[NH+]1CCCC1)NC12CC3CC(CC(C3)C1)C2 | geom_drugs | true | batch7 | 1 | 0.053038 | 0.139172 | 0.600986 |
CXHTWXWHAZQHTD-UHFFFAOYSA-N | CXHTWXWHAZQHTD | CC(=O)NNC(=O)c1cc2c3ccccc3n(C)c2s1 | geom_drugs | true | batch7 | 0.741686 | 0 | 0 | 0.730695 |
CXSSXICKZGFHJU-UHFFFAOYSA-N | CXSSXICKZGFHJU | O=C(NC1CCCC1)c1c[nH]c2ccc(F)cc2c1=O | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.222111 |
CXWWUJNVIVTUIE-UHFFFAOYSA-N | CXWWUJNVIVTUIE | O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.40516 |
CXZXCGNXJUJTER-ZDLGFXPLSA-N | CXZXCGNXJUJTER | C/C(=N/NC(=O)c1cccc(Br)c1)C1CC2CCC1C2 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.176631 |
CYFFSGCIOJLBHD-UHFFFAOYSA-N | CYFFSGCIOJLBHD | Cc1ccc(CNC(=O)COc2ccc3c(c2)CCC3)cc1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.53101 |
CYFUKEROPIFLLI-UHFFFAOYSA-N | CYFUKEROPIFLLI | CCOP(=O)(c1ccccc1)C(O)c1ccc(F)cc1 | geom_drugs | true | batch7 | 0.69672 | 0 | 0 | 0.219759 |
CYFVVKOTMFUSNH-UHFFFAOYSA-N | CYFVVKOTMFUSNH | CC(=O)N1C(Nc2ccc(Cl)cc2)CCN1c1ccccc1 | geom_drugs | true | batch7 | 0.933019 | 0 | 0 | 0.255435 |
CYPFZMCBQXVITP-LZYBPNLTSA-N | CYPFZMCBQXVITP | COc1ccccc1/C=N/Nc1nccnc1Cl | geom_drugs | true | batch7 | 1 | 0 | 0 | 0 |
CYTZPNCHOLYYRN-UHFFFAOYSA-N | CYTZPNCHOLYYRN | Cn1c(NC(=O)c2cccs2)cc(=O)n(C)c1=O | geom_drugs | true | batch7 | 0.919222 | 0.006224 | 0.044307 | 0.259219 |
CYVYKEJGHCCNPD-UHFFFAOYSA-N | CYVYKEJGHCCNPD | O=C(NC1CCCC1)C1CC(=O)N(c2ccccc2)C1 | geom_drugs | true | batch7 | 1 | 0 | 0 | 0.288491 |
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