smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c([N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C ZINC000000625125 206308693 /nfs/dbraw/zinc/30/86/93/206308693.db2.gz LQPSFTXULXFGIA-UHFFFAOYSA-N -1 0 391.409 -0.030 50 0 GBAARM Cn1c([O-])c([C@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000000723693 206319648 /nfs/dbraw/zinc/31/96/48/206319648.db2.gz QGPMVTSLBXJDFU-LLVKDONJSA-N -1 0 398.375 -0.012 50 0 GBAARM COc1ccc2c(C)c(CC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc2c1OC ZINC000002114384 570952332 /nfs/dbraw/zinc/95/23/32/570952332.db2.gz HLTDOKQCNCFYGG-UHFFFAOYSA-N -1 0 392.364 -0.022 50 0 biogenic GBAARM COc1cc2oc(=O)c(CC(=O)NCC(=O)NCC(=O)[O-])c(C)c2cc1OC ZINC000002118008 570953331 /nfs/dbraw/zinc/95/33/31/570953331.db2.gz KAJPVEFTHSJMAG-UHFFFAOYSA-N -1 0 392.364 -0.022 50 0 biogenic GBAARM COc1cc(OC)c2c(C)c(CC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc2c1 ZINC000002120951 570955956 /nfs/dbraw/zinc/95/59/56/570955956.db2.gz WPQMKQXDKDNECR-UHFFFAOYSA-N -1 0 392.364 -0.022 50 0 biogenic GBAARM [NH3+][C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000002129888 570959194 /nfs/dbraw/zinc/95/91/94/570959194.db2.gz HPHAEHGEHPEJMM-GJZGRUSLSA-N -1 0 391.424 -0.161 50 0 biogenic GBAARM CC(=O)O[C@@H]1CO[C@H](n2ncc(=S)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000002132625 570961922 /nfs/dbraw/zinc/96/19/22/570961922.db2.gz NZFFGFFXGOVKBU-XEZLXBQYSA-N -1 0 387.370 -0.375 50 0 biogenic GBAARM C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])n1nnc2ccccc2c1=O ZINC000002203368 571002449 /nfs/dbraw/zinc/00/24/49/571002449.db2.gz YKIWTIOOYWYIIJ-CABZTGNLSA-N -1 0 376.373 -0.630 50 0 GBAARM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1 ZINC000002498931 209368559 /nfs/dbraw/zinc/36/85/59/209368559.db2.gz LURCRMKVPMSXHX-NSHDSACASA-N -1 0 384.458 -0.169 50 0 GBAARM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccco2)C1 ZINC000002498933 209368069 /nfs/dbraw/zinc/36/80/69/209368069.db2.gz HYQZBEVISDBKSK-LLVKDONJSA-N -1 0 396.425 -0.318 50 0 GBAARM CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C ZINC000002571881 570291176 /nfs/dbraw/zinc/29/11/76/570291176.db2.gz INDIDWZWSBZPLL-HOCLYGCPSA-N -1 0 379.413 -0.219 50 0 GBAARM Cn1c([O-])c([C@@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000003189477 570332151 /nfs/dbraw/zinc/33/21/51/570332151.db2.gz QGPMVTSLBXJDFU-NSHDSACASA-N -1 0 398.375 -0.012 50 0 GBAARM O=C([O-])CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003888114 530072695 /nfs/dbraw/zinc/07/26/95/530072695.db2.gz SVGOVWRQLRIXBV-UHFFFAOYSA-N -1 0 392.455 -0.149 50 0 GBAARM CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](C)CC ZINC000003927825 560191432 /nfs/dbraw/zinc/19/14/32/560191432.db2.gz ZEZGJKSEBRELAS-PEDHHIEDSA-N -1 0 383.445 -0.114 50 0 in-vitro GBAARM C[C@@H](O)[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)[O-] ZINC000004090592 211531739 /nfs/dbraw/zinc/53/17/39/211531739.db2.gz VJGNJUZNNRXTBM-RIEGTJTDSA-N -1 0 375.381 -0.284 50 0 biogenic GBAARM Cn1c([O-])c([C@@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000004165945 220689031 /nfs/dbraw/zinc/68/90/31/220689031.db2.gz BAGFUWCHJAATEK-NSHDSACASA-N -1 0 398.375 -0.527 50 0 GBAARM Cn1c([O-])c([C@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000004165947 570969347 /nfs/dbraw/zinc/96/93/47/570969347.db2.gz BAGFUWCHJAATEK-LLVKDONJSA-N -1 0 398.375 -0.527 50 0 GBAARM O=C([O-])COCC(=O)Nc1ccc(N2CCOCC2)nc1N1CCOCC1 ZINC000004324665 570368260 /nfs/dbraw/zinc/36/82/60/570368260.db2.gz XMRBPNCFARLLCL-UHFFFAOYSA-N -1 0 380.401 -0.206 50 0 GBAARM CC(C)n1c(N2CCN(C(=O)CCC(=O)[O-])CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005224529 570431785 /nfs/dbraw/zinc/43/17/85/570431785.db2.gz NKQGTXJQOAPKPC-UHFFFAOYSA-N -1 0 392.416 -0.482 50 0 GBAARM COC(=O)[C@@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nnn[n-]1 ZINC000005225299 570517290 /nfs/dbraw/zinc/51/72/90/570517290.db2.gz LAXFLQUNRXTZBP-KRWDZBQOSA-N -1 0 386.368 -0.220 50 0 biogenic GBAARM COC(=O)[C@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nnn[n-]1 ZINC000005225303 204120878 /nfs/dbraw/zinc/12/08/78/204120878.db2.gz LAXFLQUNRXTZBP-QGZVFWFLSA-N -1 0 386.368 -0.220 50 0 biogenic GBAARM CC1(C)S[C@H]([C@H](NC(=O)[C@H]([NH3+])c2ccc(O)cc2)C(=O)[O-])N[C@H]1C(=O)[O-] ZINC000005963857 560203942 /nfs/dbraw/zinc/20/39/42/560203942.db2.gz LHHKJQFIKHAUIA-MPPDQPJWSA-N -1 0 383.426 -0.144 50 0 in-vitro GBAARM CC(=O)OC[C@@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008618663 570534663 /nfs/dbraw/zinc/53/46/63/570534663.db2.gz SFEQTFDQPJQUJM-RKOGSIPDSA-N -1 0 394.340 -0.557 50 0 GBAARM CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008781280 570534859 /nfs/dbraw/zinc/53/48/59/570534859.db2.gz SFEQTFDQPJQUJM-QOFRNUMZSA-N -1 0 394.340 -0.557 50 0 GBAARM Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccc(F)cc1)=NN3CC(=O)[O-] ZINC000008992954 204295958 /nfs/dbraw/zinc/29/59/58/204295958.db2.gz VDRSQKNFCQEVKM-UHFFFAOYSA-N -1 0 386.343 -0.118 50 0 GBAARM O=C([O-])/C=C/C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1 ZINC000009060801 221069018 /nfs/dbraw/zinc/06/90/18/221069018.db2.gz YHHBGFPWIRIXET-SNAWJCMRSA-N -1 0 383.426 -0.287 50 0 GBAARM Cn1c2nc(N3CCCCC3)n(CCOC(=O)CCC(=O)[O-])c2c(=O)[nH]c1=O ZINC000009086644 221069943 /nfs/dbraw/zinc/06/99/43/221069943.db2.gz IRSLYIXAJWPAGG-UHFFFAOYSA-N -1 0 393.400 -0.178 50 0 GBAARM O=C([O-])CCC(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccncc1 ZINC000009304723 221077181 /nfs/dbraw/zinc/07/71/81/221077181.db2.gz DEGWGUNYYRNGLX-UHFFFAOYSA-N -1 0 385.442 -0.063 50 0 GBAARM O=C([O-])/C=C/C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1cccnc1 ZINC000009341350 204308722 /nfs/dbraw/zinc/30/87/22/204308722.db2.gz JIVCNPCTUIXWTN-ONEGZZNKSA-N -1 0 383.426 -0.287 50 0 GBAARM O=C([O-])CCC(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1cccnc1 ZINC000009344746 204308350 /nfs/dbraw/zinc/30/83/50/204308350.db2.gz BUXSARSGIFXCKN-UHFFFAOYSA-N -1 0 385.442 -0.063 50 0 GBAARM O=C([O-])CCC(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1 ZINC000009418335 209828438 /nfs/dbraw/zinc/82/84/38/209828438.db2.gz WVIYHUYRFMSGKF-UHFFFAOYSA-N -1 0 385.442 -0.063 50 0 GBAARM CCn1nccc1C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12 ZINC000009431631 221081062 /nfs/dbraw/zinc/08/10/62/221081062.db2.gz VIIXULHATXWUAS-XHDPSFHLSA-N -1 0 394.409 -0.182 50 0 GBAARM CCn1nccc1C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12 ZINC000009431635 204311826 /nfs/dbraw/zinc/31/18/26/204311826.db2.gz VIIXULHATXWUAS-NHYWBVRUSA-N -1 0 394.409 -0.182 50 0 GBAARM CCn1nccc1C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12 ZINC000009431637 204310660 /nfs/dbraw/zinc/31/06/60/204310660.db2.gz VIIXULHATXWUAS-ABAIWWIYSA-N -1 0 394.409 -0.182 50 0 GBAARM Cn1c([O-])c([C@H]2c3ccc(O)cc3Oc3[nH]c(=O)n(C)c(=O)c32)c(=O)[nH]c1=O ZINC000009488003 204312607 /nfs/dbraw/zinc/31/26/07/204312607.db2.gz JUJQYROWBDHTIF-SECBINFHSA-N -1 0 386.320 -0.842 50 0 GBAARM Cn1c2nc(NCC(=O)[O-])n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000010272100 212243160 /nfs/dbraw/zinc/24/31/60/212243160.db2.gz NBGLVJUJJSTXHM-JTQLQIEISA-N -1 0 389.368 -0.640 50 0 GBAARM Cn1c2nc(N3CCN(c4ccccc4)CC3)n(CC(=O)[O-])c2c(=O)n(C)c1=O ZINC000011693968 204351310 /nfs/dbraw/zinc/35/13/10/204351310.db2.gz QZIQSCXRNLZBHT-UHFFFAOYSA-N -1 0 398.423 -0.155 50 0 GBAARM NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)[O-] ZINC000011867198 221133551 /nfs/dbraw/zinc/13/35/51/221133551.db2.gz IFNHDUKYMSMXSN-LBPRGKRZSA-N -1 0 376.373 -0.801 50 0 GBAARM Cc1c(NC(=O)CSc2n[nH]c(=O)[n-]c2=O)c(=O)n(-c2ccccc2)n1C ZINC000011990951 205871585 /nfs/dbraw/zinc/87/15/85/205871585.db2.gz ZKWDRVLLRGHNGF-UHFFFAOYSA-N -1 0 388.409 -0.013 50 0 GBAARM COc1ccc(-c2nc3[nH]c(=O)[nH]c([O-])c-3c2-c2c(N)[nH]c(=O)[nH]c2=O)cc1 ZINC000012370955 570647711 /nfs/dbraw/zinc/64/77/11/570647711.db2.gz XIDJEQSQBYDBFR-UHFFFAOYSA-N -1 0 382.336 -0.154 50 0 GBAARM Nc1[nH]c(=O)[nH]c(=O)c1-c1c(-c2ccc3c(c2)OCO3)nc2[nH]c(=O)[nH]c([O-])c1-2 ZINC000012375216 570649115 /nfs/dbraw/zinc/64/91/15/570649115.db2.gz LUIKQISTHRJSLN-UHFFFAOYSA-N -1 0 396.319 -0.434 50 0 GBAARM Cn1c2nc(N3CCN(c4ccccc4)CC3)n(CC(=O)[O-])c2c(=O)[nH]c1=O ZINC000012443287 570677933 /nfs/dbraw/zinc/67/79/33/570677933.db2.gz YAFMECPVMLMNLA-UHFFFAOYSA-N -1 0 384.396 -0.166 50 0 GBAARM C[C@H](O)[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)[O-] ZINC000012889392 211690798 /nfs/dbraw/zinc/69/07/98/211690798.db2.gz VJGNJUZNNRXTBM-VZJVUDMVSA-N -1 0 375.381 -0.284 50 0 biogenic GBAARM NC(=O)CC[C@H](NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3)C(=O)[O-] ZINC000012901696 570288444 /nfs/dbraw/zinc/28/84/44/570288444.db2.gz PEWLDPPPPPFRRB-ZDUSSCGKSA-N -1 0 388.380 -0.444 50 0 biogenic GBAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O ZINC000012913462 210028591 /nfs/dbraw/zinc/02/85/91/210028591.db2.gz FVBOMVPMACMJQX-UHFFFAOYSA-N -1 0 377.353 -0.175 50 0 GBAARM NC(=O)NCCC[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000013570648 570657871 /nfs/dbraw/zinc/65/78/71/570657871.db2.gz RVUBUJKUMMZDGJ-LLVKDONJSA-N -1 0 377.357 -0.880 50 0 GBAARM Cc1cc(=O)n2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)[n-]c2n1 ZINC000013629550 570663362 /nfs/dbraw/zinc/66/33/62/570663362.db2.gz SXRVATKIWKRGIC-UHFFFAOYSA-N -1 0 376.398 -0.768 50 0 GBAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cnn(C)c3)[C@@H]2SC1 ZINC000013640332 570765434 /nfs/dbraw/zinc/76/54/34/570765434.db2.gz GPRUKQBORSAWMP-HZMBPMFUSA-N -1 0 380.382 -0.665 50 0 GBAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cnn(C)c3)[C@H]2SC1 ZINC000013640334 210073977 /nfs/dbraw/zinc/07/39/77/210073977.db2.gz GPRUKQBORSAWMP-IINYFYTJSA-N -1 0 380.382 -0.665 50 0 GBAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cnn(C)c3)[C@@H]2SC1 ZINC000013640336 570765657 /nfs/dbraw/zinc/76/56/57/570765657.db2.gz GPRUKQBORSAWMP-YGRLFVJLSA-N -1 0 380.382 -0.665 50 0 GBAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cnn(C)c3)[C@H]2SC1 ZINC000013640338 221277982 /nfs/dbraw/zinc/27/79/82/221277982.db2.gz GPRUKQBORSAWMP-QMTHXVAHSA-N -1 0 380.382 -0.665 50 0 GBAARM CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cn1 ZINC000013960063 570808682 /nfs/dbraw/zinc/80/86/82/570808682.db2.gz GVVSTSDXJKKBLX-NHYWBVRUSA-N -1 0 394.409 -0.182 50 0 GBAARM CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cn1 ZINC000013960064 210097649 /nfs/dbraw/zinc/09/76/49/210097649.db2.gz GVVSTSDXJKKBLX-ABAIWWIYSA-N -1 0 394.409 -0.182 50 0 GBAARM CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cn1 ZINC000013960065 207007013 /nfs/dbraw/zinc/00/70/13/207007013.db2.gz GVVSTSDXJKKBLX-XHDPSFHLSA-N -1 0 394.409 -0.182 50 0 GBAARM CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cn1 ZINC000013960066 207006679 /nfs/dbraw/zinc/00/66/79/207006679.db2.gz GVVSTSDXJKKBLX-IAQYHMDHSA-N -1 0 394.409 -0.182 50 0 GBAARM 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