smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(CC(=O)NS(=O)(=O)c2[n-]cc3c2CCS3(=O)=O)c(C)c1 ZINC000225386734 206044997 /nfs/dbraw/zinc/04/49/97/206044997.db2.gz XWTUQNWAOLGOEP-UHFFFAOYSA-N -1 2 396.490 1.317 50 0 GDAALM CCOC(=O)N=c1[n-]nc(S(=O)(=O)[C@H](C)C(=O)NC2CCCC2)s1 ZINC000097164782 530820526 /nfs/dbraw/zinc/82/05/26/530820526.db2.gz GYLFJIFDEBACEB-MRVPVSSYSA-N -1 2 376.460 1.328 50 0 GDAALM O=C([O-])CCc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000004317168 204037823 /nfs/dbraw/zinc/03/78/23/204037823.db2.gz VNFZFQJOAOVBAF-UHFFFAOYSA-N -1 2 386.792 1.705 50 0 GDAALM O=c1[nH]c(=S)[nH]c(O)c1C(c1ccncc1)c1c([O-])[nH]c(=S)nc1O ZINC000009310387 204307438 /nfs/dbraw/zinc/30/74/38/204307438.db2.gz XTZCJEJLPDVJNS-UHFFFAOYSA-N -1 2 377.407 1.165 50 0 GDAALM CC(=O)c1cccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)c1 ZINC000022909440 570333214 /nfs/dbraw/zinc/33/32/14/570333214.db2.gz VVRJODGNMPYTGS-UHFFFAOYSA-N -1 2 376.394 1.528 50 0 GDAALM O=C([O-])CCCNC(=O)C[C@H]1SC(=NN=C/C=C\c2ccccc2)NC1=O ZINC000252477227 570449393 /nfs/dbraw/zinc/44/93/93/570449393.db2.gz KITNTBCQLRWYJO-RTUOANOYSA-N -1 2 388.449 1.644 50 0 GDAALM O=C([O-])CCCNC(=O)CC1SC(=NN=C/C=C\c2ccccc2)NC1=O ZINC000252477227 570449396 /nfs/dbraw/zinc/44/93/96/570449396.db2.gz KITNTBCQLRWYJO-RTUOANOYSA-N -1 2 388.449 1.644 50 0 GDAALM Cn1c(=O)c2ccc(C(=O)Nc3cccc(-c4nc(=O)o[n-]4)c3)cc2[nH]c1=S ZINC000100759699 570442281 /nfs/dbraw/zinc/44/22/81/570442281.db2.gz PHUPUPGLOQFWBO-UHFFFAOYSA-N -1 2 395.400 1.818 50 0 GDAALM COCCN(CC(=O)Oc1ccccc1[P@@](=O)([O-])O)Cc1ccccc1 ZINC000002088701 570938284 /nfs/dbraw/zinc/93/82/84/570938284.db2.gz GMKLVPKMFXUQFW-UHFFFAOYSA-N -1 2 379.349 1.544 50 0 GDAALM COCCN(CC(=O)Oc1ccccc1[P@](=O)([O-])O)Cc1ccccc1 ZINC000002088701 570938289 /nfs/dbraw/zinc/93/82/89/570938289.db2.gz GMKLVPKMFXUQFW-UHFFFAOYSA-N -1 2 379.349 1.544 50 0 GDAALM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[N@@H+]1CCC[C@H]1C(N)=O)cn2CCC(=O)[O-] ZINC000036369863 204321085 /nfs/dbraw/zinc/32/10/85/204321085.db2.gz ZWYUOQFGKXTENW-RDJZCZTQSA-N -1 2 389.408 1.200 50 0 biogenic GDAALM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[N@H+]1CCC[C@H]1C(N)=O)cn2CCC(=O)[O-] ZINC000036369863 204321090 /nfs/dbraw/zinc/32/10/90/204321090.db2.gz ZWYUOQFGKXTENW-RDJZCZTQSA-N -1 2 389.408 1.200 50 0 biogenic GDAALM COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CC[NH+](C)CC1)cn2CCC(=O)[O-] ZINC000036357553 205014305 /nfs/dbraw/zinc/01/43/05/205014305.db2.gz NGCPOJDNEVGNPE-GOSISDBHSA-N -1 2 375.425 1.498 50 0 GDAALM COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CC[NH+](C)CC1)cn2CCC(=O)[O-] ZINC000036357552 205014341 /nfs/dbraw/zinc/01/43/41/205014341.db2.gz NGCPOJDNEVGNPE-SFHVURJKSA-N -1 2 375.425 1.498 50 0 GDAALM COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c1 ZINC000013265382 570752014 /nfs/dbraw/zinc/75/20/14/570752014.db2.gz QUWSYDGCYGLQEB-UHFFFAOYSA-N -1 2 394.405 1.319 50 0 GDAALM O=C([O-])CCCNC(=O)C[C@@H]1SC(=NN=C/C=C\c2ccccc2)NC1=O ZINC000252477226 570449584 /nfs/dbraw/zinc/44/95/84/570449584.db2.gz KITNTBCQLRWYJO-BAUBCNFFSA-N -1 2 388.449 1.644 50 0 GDAALM O=C([O-])CCCNC(=O)CC1SC(=NN=C/C=C\c2ccccc2)NC1=O ZINC000252477226 570449591 /nfs/dbraw/zinc/44/95/91/570449591.db2.gz KITNTBCQLRWYJO-BAUBCNFFSA-N -1 2 388.449 1.644 50 0 GDAALM NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1cn(CCC(=O)[O-])c2cc(F)ccc12 ZINC000036353265 570634715 /nfs/dbraw/zinc/63/47/15/570634715.db2.gz QDBRLSWSHQRLOC-XJKSGUPXSA-N -1 2 377.372 1.331 50 0 GDAALM NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1cn(CCC(=O)[O-])c2cc(F)ccc12 ZINC000036353265 570634719 /nfs/dbraw/zinc/63/47/19/570634719.db2.gz QDBRLSWSHQRLOC-XJKSGUPXSA-N -1 2 377.372 1.331 50 0 GDAALM CS(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000032595861 530608385 /nfs/dbraw/zinc/60/83/85/530608385.db2.gz MNEBLDJJFKNFMG-UHFFFAOYSA-N -1 2 376.437 1.619 50 0 GDAALM CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)[O-])cc2)s1 ZINC000003991779 530535327 /nfs/dbraw/zinc/53/53/27/530535327.db2.gz JSGOYYSUTCRDJY-BQYQJAHWSA-N -1 2 382.423 1.481 50 0 GDAALM Cc1c(NS(=O)(=O)c2cc(Br)c(C)c(C(=O)[O-])c2)nnn1C ZINC000414415536 531450431 /nfs/dbraw/zinc/45/04/31/531450431.db2.gz UPQMBSFFUYTYEX-UHFFFAOYSA-N -1 2 389.231 1.693 50 0 GDAALM COc1cc(C(=O)[O-])c(NS(=O)(=O)c2cnc3n2CCC3)c(OC)c1OC ZINC000097165062 208340944 /nfs/dbraw/zinc/34/09/44/208340944.db2.gz MOFXCXAWMWESBO-UHFFFAOYSA-N -1 2 397.409 1.354 50 0 GDAALM COc1ccc(S(=O)(=O)Nc2cnn(C)c2)c([N-]S(=O)(=O)C(F)F)c1 ZINC000089756551 208108813 /nfs/dbraw/zinc/10/88/13/208108813.db2.gz ADKYQOLBNKZDDE-UHFFFAOYSA-N -1 2 396.397 1.194 50 0 GDAALM Cc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1Cl ZINC000004317160 530535766 /nfs/dbraw/zinc/53/57/66/530535766.db2.gz DXQOKVHGOWRFFS-UHFFFAOYSA-N -1 2 382.829 1.875 50 0 GDAALM CCOC(=O)c1ccc(S(=O)(=O)[N-]NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003290182 206467778 /nfs/dbraw/zinc/46/77/78/206467778.db2.gz MMPFWQUMHSISBH-UHFFFAOYSA-N -1 2 398.462 1.344 50 0 GDAALM O=C([O-])c1cc(NS(=O)(=O)c2cc(F)ccc2F)cnc1N1CCOCC1 ZINC000035397702 207488132 /nfs/dbraw/zinc/48/81/32/207488132.db2.gz STKLRZBONNTUCN-UHFFFAOYSA-N -1 2 399.375 1.695 50 0 GDAALM Cc1nnc(SCc2ccc(CSc3nnc(C)c(=O)[nH]3)cc2)[n-]c1=O ZINC000013659218 208784861 /nfs/dbraw/zinc/78/48/61/208784861.db2.gz NNHZDTUZAMZBMB-UHFFFAOYSA-N -1 2 388.478 1.845 50 0 GDAALM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1cn(C)nc1C(F)(F)F ZINC000095939641 211283872 /nfs/dbraw/zinc/28/38/72/211283872.db2.gz IYKVZYNCLAJTMQ-UHFFFAOYSA-N -1 2 393.343 1.875 50 0 GDAALM NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1cn(CCC(=O)[O-])c2cc(F)ccc12 ZINC000036353264 570634620 /nfs/dbraw/zinc/63/46/20/570634620.db2.gz QDBRLSWSHQRLOC-BBRMVZONSA-N -1 2 377.372 1.331 50 0 GDAALM NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1cn(CCC(=O)[O-])c2cc(F)ccc12 ZINC000036353264 570634623 /nfs/dbraw/zinc/63/46/23/570634623.db2.gz QDBRLSWSHQRLOC-BBRMVZONSA-N -1 2 377.372 1.331 50 0 GDAALM O=C([O-])CCCNC(=O)C[C@@H]1SC(=NN=C/C=C/c2ccccc2)NC1=O ZINC000252477229 570449061 /nfs/dbraw/zinc/44/90/61/570449061.db2.gz KITNTBCQLRWYJO-XKEPVFEOSA-N -1 2 388.449 1.644 50 0 GDAALM O=C([O-])CCCNC(=O)CC1SC(=NN=C/C=C/c2ccccc2)NC1=O ZINC000252477229 570449068 /nfs/dbraw/zinc/44/90/68/570449068.db2.gz KITNTBCQLRWYJO-XKEPVFEOSA-N -1 2 388.449 1.644 50 0 GDAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C\C(=O)[O-])cc2)nc(C)n1 ZINC000004514882 570827927 /nfs/dbraw/zinc/82/79/27/570827927.db2.gz BFVWHCQTSJCEEZ-FPLPWBNLSA-N -1 2 376.394 1.474 50 0 GDAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)[O-])cc2)nc(C)n1 ZINC000001314226 209319983 /nfs/dbraw/zinc/31/99/83/209319983.db2.gz BFVWHCQTSJCEEZ-BQYQJAHWSA-N -1 2 376.394 1.474 50 0 GDAALM O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCOCC2)c2ccc(Br)cc21 ZINC000036367132 530614663 /nfs/dbraw/zinc/61/46/63/530614663.db2.gz AMPBSQAXZHAGQX-HNNXBMFYSA-N -1 2 397.225 1.946 50 0 GDAALM CCOC(=O)N=c1[n-]nc(S(=O)(=O)[C@@H](C)C(=O)NC2CCCC2)s1 ZINC000097164781 211360339 /nfs/dbraw/zinc/36/03/39/211360339.db2.gz GYLFJIFDEBACEB-QMMMGPOBSA-N -1 2 376.460 1.328 50 0 GDAALM O=C([O-])CCCNC(=O)C[C@H]1SC(=NN=C/C=C/c2ccccc2)NC1=O ZINC000252477228 570449639 /nfs/dbraw/zinc/44/96/39/570449639.db2.gz KITNTBCQLRWYJO-WVKJBQRCSA-N -1 2 388.449 1.644 50 0 GDAALM O=C([O-])CCCNC(=O)CC1SC(=NN=C/C=C/c2ccccc2)NC1=O ZINC000252477228 570449642 /nfs/dbraw/zinc/44/96/42/570449642.db2.gz KITNTBCQLRWYJO-WVKJBQRCSA-N -1 2 388.449 1.644 50 0 GDAALM Cc1ccc(C[C@H](C)C(=O)NS(=O)(=O)c2[n-]cc3c2CCS3(=O)=O)cc1 ZINC000225386674 570569017 /nfs/dbraw/zinc/56/90/17/570569017.db2.gz SDIGPLRMWHCIOA-LBPRGKRZSA-N -1 2 396.490 1.337 50 0 GDAALM CSC[C@@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000011865612 221133752 /nfs/dbraw/zinc/13/37/52/221133752.db2.gz YGJKRIMDJSSHMO-LLVKDONJSA-N -1 2 385.825 1.935 50 0 GDAALM CC(=O)c1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1 ZINC000016806869 221370696 /nfs/dbraw/zinc/37/06/96/221370696.db2.gz XEAOOQWKDPQLNS-UHFFFAOYSA-N -1 2 376.394 1.528 50 0 GDAALM COc1ccc2c(c1)c([C@H](C(=O)[O-])[N@@H+]1CCC[C@H]1C(N)=O)cn2CCC(=O)[O-] ZINC000036369864 570646861 /nfs/dbraw/zinc/64/68/61/570646861.db2.gz ZWYUOQFGKXTENW-DOTOQJQBSA-N -1 2 389.408 1.200 50 0 biogenic GDAALM COc1ccc2c(c1)c([C@H](C(=O)[O-])[N@H+]1CCC[C@H]1C(N)=O)cn2CCC(=O)[O-] ZINC000036369864 570646862 /nfs/dbraw/zinc/64/68/62/570646862.db2.gz ZWYUOQFGKXTENW-DOTOQJQBSA-N -1 2 389.408 1.200 50 0 biogenic GDAALM COc1cc2[n-]c(O)c(C(=O)NCc3ccc4c(c3)OCO4)c(=O)c2cc1OC ZINC000018084409 221387045 /nfs/dbraw/zinc/38/70/45/221387045.db2.gz RVQZLZBKJDOZGN-UHFFFAOYSA-N -1 2 398.371 1.910 50 0 biogenic GDAALM COC(=O)c1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1 ZINC000023203534 570350072 /nfs/dbraw/zinc/35/00/72/570350072.db2.gz GDDXRJANWZWXND-UHFFFAOYSA-N -1 2 392.393 1.112 50 0 GDAALM CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)s1 ZINC000002350447 530531721 /nfs/dbraw/zinc/53/17/21/530531721.db2.gz UJNCDCNAKQUXAW-UHFFFAOYSA-N -1 2 384.439 1.705 50 0 GDAALM CCCn1nc(-n2cnnc2)c(NS(=O)(=O)c2cccc(C(=O)[O-])c2)c1C ZINC000013365584 221266879 /nfs/dbraw/zinc/26/68/79/221266879.db2.gz FPFANKSZRFGXAW-UHFFFAOYSA-N -1 2 390.425 1.681 50 0 GDAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSCC(=O)[O-])cc2)no1 ZINC000008626505 221047442 /nfs/dbraw/zinc/04/74/42/221047442.db2.gz WZLLPSNZUWZWMN-UHFFFAOYSA-N -1 2 385.423 1.540 50 0 GDAALM COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000028778917 570464207 /nfs/dbraw/zinc/46/42/07/570464207.db2.gz PAFPYDVFWYCBKB-UHFFFAOYSA-N -1 2 398.418 1.150 50 0 GDAALM COc1ccc(Cl)cc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1 ZINC000016777416 221370707 /nfs/dbraw/zinc/37/07/07/221370707.db2.gz NMQHFPDKWNKCNL-UHFFFAOYSA-N -1 2 398.828 1.987 50 0 GDAALM CCOC(=O)c1ccc(NC(=O)COc2ccccc2[P@@](=O)([O-])O)cc1 ZINC000013624177 221276545 /nfs/dbraw/zinc/27/65/45/221276545.db2.gz UKEIQPCZCBUVOP-UHFFFAOYSA-N -1 2 379.305 1.684 50 0 GDAALM CCOC(=O)c1ccc(NC(=O)COc2ccccc2[P@](=O)([O-])O)cc1 ZINC000013624177 221276549 /nfs/dbraw/zinc/27/65/49/221276549.db2.gz UKEIQPCZCBUVOP-UHFFFAOYSA-N -1 2 379.305 1.684 50 0 GDAALM CSC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002125144 530531823 /nfs/dbraw/zinc/53/18/23/530531823.db2.gz YGJKRIMDJSSHMO-NSHDSACASA-N -1 2 385.825 1.935 50 0 biogenic GDAALM Cc1ccc(C[C@@H](C)C(=O)NS(=O)(=O)c2[n-]cc3c2CCS3(=O)=O)cc1 ZINC000225386633 570568959 /nfs/dbraw/zinc/56/89/59/570568959.db2.gz SDIGPLRMWHCIOA-GFCCVEGCSA-N -1 2 396.490 1.337 50 0 GDAALM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCOCC2)c2ccc(Br)cc21 ZINC000036367134 530615028 /nfs/dbraw/zinc/61/50/28/530615028.db2.gz AMPBSQAXZHAGQX-OAHLLOKOSA-N -1 2 397.225 1.946 50 0 GDAALM