smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)c1c(O)c(CO)n(C)c1O ZINC000306147068 518565934 /nfs/dbraw/zinc/56/59/34/518565934.db2.gz SLOQQJFOWFUUMP-DXDBEDLRSA-N 0 2 373.493 3.021 10 30 FGEELN CCN(CC)c1ccc(/N=N/c2nc(C#N)c(C#N)[nH]2)c(NC(C)=O)c1 ZINC000005114762 204193225 /nfs/dbraw/zinc/19/32/25/204193225.db2.gz AMIQZHJEWZUYNL-WCWDXBQESA-N 0 2 350.386 3.373 10 30 FGEELN CC[NH+](CC)c1ccc(/N=N/c2nc(C#N)c(C#N)[n-]2)c(NC(C)=O)c1 ZINC000005114762 204193229 /nfs/dbraw/zinc/19/32/29/204193229.db2.gz AMIQZHJEWZUYNL-WCWDXBQESA-N 0 2 350.386 3.373 10 30 FGEELN COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1OC(F)F ZINC000007719034 494038149 /nfs/dbraw/zinc/03/81/49/494038149.db2.gz ZAWMCHPMPWUPIN-HWKANZROSA-N 0 2 352.289 3.160 10 30 FGEELN Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2 ZINC000169689222 206254901 /nfs/dbraw/zinc/25/49/01/206254901.db2.gz ZUCDYGYJQSHVOW-PNZAFPDCSA-N 0 2 356.278 3.462 10 30 FGEELN Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2 ZINC000215725548 206350773 /nfs/dbraw/zinc/35/07/73/206350773.db2.gz ZUCDYGYJQSHVOW-QFNFLDODSA-N 0 2 356.278 3.462 10 30 FGEELN CCOC(=O)C(=O)C(N=Nc1ccccc1Cl)C(=O)c1cccs1 ZINC000002557526 493811080 /nfs/dbraw/zinc/81/10/80/493811080.db2.gz NPDROADYFLOSPB-CPNJWEJPSA-N 0 2 364.810 3.185 10 30 FGEELN CCCCCCCCc1ccc(NC[C@H]([NH3+])CO[P@@](=O)([O-])O)cc1 ZINC000139733170 209378799 /nfs/dbraw/zinc/37/87/99/209378799.db2.gz VRQMZRZONPRMOX-INIZCTEOSA-N 0 2 358.419 3.438 10 30 FGEELN CCCCCCCCc1ccc(NC[C@H]([NH3+])CO[P@](=O)([O-])O)cc1 ZINC000139733170 209378802 /nfs/dbraw/zinc/37/88/02/209378802.db2.gz VRQMZRZONPRMOX-INIZCTEOSA-N 0 2 358.419 3.438 10 30 FGEELN CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3ccco3)cc2)s1 ZINC000254623972 497349719 /nfs/dbraw/zinc/34/97/19/497349719.db2.gz MWRDIMVYOGLEBN-UHFFFAOYSA-N 0 2 362.436 3.245 10 30 FGEELN CCOc1ccc(CN2c3ccc(Cl)cc3/C(=N/O)C2=O)cc1OC ZINC000101101999 209221628 /nfs/dbraw/zinc/22/16/28/209221628.db2.gz LYSVDZSBVZGSCZ-JZJYNLBNSA-N 0 2 360.797 3.472 10 30 FGEELN CC(C)c1csc(C(C#N)C(=O)Cn2ccc(=O)c3ccccc32)n1 ZINC000080450324 700317713 /nfs/dbraw/zinc/31/77/13/700317713.db2.gz MNXNNSLLAZKLJA-AWEZNQCLSA-N 0 2 351.431 3.458 10 30 FGEELN CC(C)c1csc([C@@H](C#N)C(=O)Cn2ccc(=O)c3ccccc32)n1 ZINC000080450324 700317716 /nfs/dbraw/zinc/31/77/16/700317716.db2.gz MNXNNSLLAZKLJA-AWEZNQCLSA-N 0 2 351.431 3.458 10 30 FGEELN COc1ccc(C=CC(=O)C=C(O)C=Cc2cccc(O)c2OC)cc1O ZINC000013827531 494296567 /nfs/dbraw/zinc/29/65/67/494296567.db2.gz VZMSCIKIANDZNI-OAMUUVBCSA-N 0 2 368.385 3.370 10 30 FGEELN C=CC/N=C1/SC(CC(=O)Nc2ccc(OCC)cc2)C(=O)N1CC=C ZINC000101613867 209227482 /nfs/dbraw/zinc/22/74/82/209227482.db2.gz OHEHFMJWMPXVQJ-QBNCKDSPSA-N 0 2 373.478 3.086 10 30 FGEELN C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(OCC)cc2)C(=O)N1CC=C ZINC000101613867 209227490 /nfs/dbraw/zinc/22/74/90/209227490.db2.gz OHEHFMJWMPXVQJ-QBNCKDSPSA-N 0 2 373.478 3.086 10 30 FGEELN Cc1cc(NS(=O)(=O)c2ccc(N=Cc3ccc(C#N)cc3)cc2)no1 ZINC000253685683 497347104 /nfs/dbraw/zinc/34/71/04/497347104.db2.gz ZMRDLBJDXMVBKK-UHFFFAOYSA-N 0 2 366.402 3.406 10 30 FGEELN N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c(F)c1 ZINC000124151803 495242309 /nfs/dbraw/zinc/24/23/09/495242309.db2.gz DVXDNGPMVJAIQY-VHSXEESVSA-N 0 2 368.327 3.236 10 30 FGEELN O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cccc(O)c2)cc1 ZINC000001958043 570612643 /nfs/dbraw/zinc/61/26/43/570612643.db2.gz HBEJTSRLKHIREA-WOJGMQOQSA-N 0 2 359.432 3.400 10 30 FGEELN N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c(F)c1 ZINC000124152439 495242447 /nfs/dbraw/zinc/24/24/47/495242447.db2.gz DVXDNGPMVJAIQY-ZJUUUORDSA-N 0 2 368.327 3.236 10 30 FGEELN N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c(F)c1 ZINC000124152027 495242783 /nfs/dbraw/zinc/24/27/83/495242783.db2.gz DVXDNGPMVJAIQY-UWVGGRQHSA-N 0 2 368.327 3.236 10 30 FGEELN COc1cccc(C(=O)CSc2nnc(N[NH+]=Cc3ccccc3)[n-]2)c1 ZINC000006248350 525785732 /nfs/dbraw/zinc/78/57/32/525785732.db2.gz DMNSRBZVWKFFNB-YBFXNURJSA-N 0 2 367.434 3.234 10 30 FGEELN C/C(=N\NS(=O)(=O)c1ccccc1)c1cc(Cl)cc(Cl)c1O ZINC000101858260 222285407 /nfs/dbraw/zinc/28/54/07/222285407.db2.gz QRANOIXFXZWWLB-RQZCQDPDSA-N 0 2 359.234 3.402 10 30 FGEELN Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000013657692 220081757 /nfs/dbraw/zinc/08/17/57/220081757.db2.gz ZUCDYGYJQSHVOW-GCVYWESOSA-N 0 2 356.278 3.462 10 30 FGEELN O=[N+]([O-])c1cc(/C=N\n2cnnc2SCc2ccccc2)ccc1O ZINC000035441592 527326151 /nfs/dbraw/zinc/32/61/51/527326151.db2.gz HGFQCTYRZSHGHJ-NVMNQCDNSA-N 0 2 355.379 3.066 10 30 FGEELN C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)c1c(O)c(CO)n(C)c1O ZINC000306147069 518549624 /nfs/dbraw/zinc/54/96/24/518549624.db2.gz SLOQQJFOWFUUMP-GUSZGCBWSA-N 0 2 373.493 3.021 10 30 FGEELN Cc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000007127140 204289823 /nfs/dbraw/zinc/28/98/23/204289823.db2.gz PZEPCLMUGHHVRH-OAHLLOKOSA-N 0 2 357.410 3.382 10 30 FGEELN Cc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000007127140 204289828 /nfs/dbraw/zinc/28/98/28/204289828.db2.gz PZEPCLMUGHHVRH-OAHLLOKOSA-N 0 2 357.410 3.382 10 30 FGEELN C=C(C)CS(=O)(=O)Nc1nc(-c2ccc3c(c2)OCCCO3)cs1 ZINC000222521758 713570045 /nfs/dbraw/zinc/57/00/45/713570045.db2.gz QVBUYVBUYWKABJ-UHFFFAOYSA-N 0 2 366.464 3.289 10 30 FGEELN N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c(F)c1 ZINC000124152240 495242826 /nfs/dbraw/zinc/24/28/26/495242826.db2.gz DVXDNGPMVJAIQY-NXEZZACHSA-N 0 2 368.327 3.236 10 30 FGEELN Cc1cc(NS(=O)(=O)c2ccc(N=Cc3ccccc3O)cc2)no1 ZINC000254441180 497348932 /nfs/dbraw/zinc/34/89/32/497348932.db2.gz NNTDTSLSEIGTAQ-UHFFFAOYSA-N 0 2 357.391 3.240 10 30 FGEELN NC(=S)N1N=C(c2ccccc2)C(=NNc2ccc3ccccc3c2)C1=O ZINC000005528227 493934004 /nfs/dbraw/zinc/93/40/04/493934004.db2.gz LKQJTBWZBKRRMT-NKFKGCMQSA-N 0 2 373.441 3.098 10 30 FGEELN CC(C)c1csc(C(C#N)C(=O)Cn2ccc(=O)c3ccccc32)n1 ZINC000080450334 700317672 /nfs/dbraw/zinc/31/76/72/700317672.db2.gz MNXNNSLLAZKLJA-CQSZACIVSA-N 0 2 351.431 3.458 10 30 FGEELN CC(C)c1csc([C@H](C#N)C(=O)Cn2ccc(=O)c3ccccc32)n1 ZINC000080450334 700317674 /nfs/dbraw/zinc/31/76/74/700317674.db2.gz MNXNNSLLAZKLJA-CQSZACIVSA-N 0 2 351.431 3.458 10 30 FGEELN Cc1[nH]nc(-c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)s2)c1C ZINC000009686773 207281648 /nfs/dbraw/zinc/28/16/48/207281648.db2.gz MTEBQCHPKMCMOL-UHFFFAOYSA-N 0 2 358.448 3.428 10 30 FGEELN N#Cc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1-c1ccco1 ZINC000020479716 211280593 /nfs/dbraw/zinc/28/05/93/211280593.db2.gz HZKHNQPAPNLLFO-UHFFFAOYSA-N 0 2 354.347 3.102 10 30 FGEELN Cc1cc(C)n(-c2nnc(C)n2N=Cc2cc(Cl)cc(Cl)c2O)n1 ZINC000254667657 497350189 /nfs/dbraw/zinc/35/01/89/497350189.db2.gz CLIKVXLRRMBSTQ-UHFFFAOYSA-N 0 2 365.224 3.284 10 30 FGEELN CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)S/C1=N\c1cccc(O)c1 ZINC000016937144 211173117 /nfs/dbraw/zinc/17/31/17/211173117.db2.gz OWMLBVCMOMYBKI-PSVVNQOISA-N 0 2 371.374 3.240 10 30 FGEELN CC[C@@H](C)C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O ZINC000103534977 291068694 /nfs/dbraw/zinc/06/86/94/291068694.db2.gz CTVXZPCIKHNFLS-UCFWAISOSA-N 0 2 369.417 3.100 10 30 biogenic,in-vitro FGEELN Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000013657690 220081606 /nfs/dbraw/zinc/08/16/06/220081606.db2.gz ZUCDYGYJQSHVOW-DVQWXKOXSA-N 0 2 356.278 3.462 10 30 FGEELN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000006798449 132371451 /nfs/dbraw/zinc/37/14/51/132371451.db2.gz LHXSDTQBZZVOIL-AQTBWJFISA-N 0 2 362.385 3.226 10 30 FGEELN O=[P@@]([O-])(O)OC(C#CC[NH+]1CCCC1)(c1ccccc1)c1ccccc1 ZINC000034064277 494065240 /nfs/dbraw/zinc/06/52/40/494065240.db2.gz JYHYNWDPSMBHNH-UHFFFAOYSA-N 0 2 371.373 3.139 10 30 FGEELN O=[P@]([O-])(O)OC(C#CC[NH+]1CCCC1)(c1ccccc1)c1ccccc1 ZINC000034064277 494065242 /nfs/dbraw/zinc/06/52/42/494065242.db2.gz JYHYNWDPSMBHNH-UHFFFAOYSA-N 0 2 371.373 3.139 10 30 FGEELN C=CCOc1cccc(CN2CCC[N@H+](Cc3cnn(CC)c3)CC2)c1 ZINC000121619585 494822138 /nfs/dbraw/zinc/82/21/38/494822138.db2.gz WYTIQBHLSWTAMV-UHFFFAOYSA-N 0 2 354.498 3.176 10 30 FGEELN CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)S/C1=N\c1ccc(O)cc1 ZINC000016937010 220196595 /nfs/dbraw/zinc/19/65/95/220196595.db2.gz BRYNVZOGSDNBCY-SJPQCXBQSA-N 0 2 371.374 3.240 10 30 FGEELN C/C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)c1c(O)c(CO)n(C)c1O ZINC000306147070 518565501 /nfs/dbraw/zinc/56/55/01/518565501.db2.gz SLOQQJFOWFUUMP-UYZRTPAHSA-N 0 2 373.493 3.021 10 30 FGEELN O=C(CC1SC(=NN=Cc2ccc(F)cc2)NC1=O)c1cccs1 ZINC000015054650 220142991 /nfs/dbraw/zinc/14/29/91/220142991.db2.gz VRDZNNUKRGNIOO-RMNBPEERSA-N 0 2 361.423 3.082 10 30 FGEELN O=C(C[C@@H]1SC(=NN=Cc2ccc(F)cc2)NC1=O)c1cccs1 ZINC000015054650 220142993 /nfs/dbraw/zinc/14/29/93/220142993.db2.gz VRDZNNUKRGNIOO-RMNBPEERSA-N 0 2 361.423 3.082 10 30 FGEELN