smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)[O-])s1 ZINC000013087843 564274658 /nfs/dbraw/zinc/27/46/58/564274658.db2.gz ODJUUEFVZVMRGA-UHFFFAOYSA-N -1 2 376.253 3.318 10 0 GGAELM O=C([O-])c1cccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)c1 ZINC000012525988 564268333 /nfs/dbraw/zinc/26/83/33/564268333.db2.gz VFBIFHOCNPNVIV-UHFFFAOYSA-N -1 2 392.177 3.226 10 0 GGAELM O=C([O-])c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000012630365 564269090 /nfs/dbraw/zinc/26/90/90/564269090.db2.gz NJVYZMQPQBZSFJ-UHFFFAOYSA-N -1 2 392.177 3.226 10 0 GGAELM CCCCN(CC)c1ncc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000035397489 564415300 /nfs/dbraw/zinc/41/53/00/564415300.db2.gz ZSAHONUQCODARK-UHFFFAOYSA-N -1 2 383.495 3.269 10 0 GGAELM CC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)c(Cl)s2)c(C(=O)[O-])c1 ZINC000326257885 565623190 /nfs/dbraw/zinc/62/31/90/565623190.db2.gz DPJMUXHYZIOMIN-UHFFFAOYSA-N -1 2 388.854 3.167 10 0 GGAELM Cc1nn(C)c(S(=O)(=O)Nc2c(C)ccc(Cl)c2C(=O)[O-])c1C(F)F ZINC000414162519 565900715 /nfs/dbraw/zinc/90/07/15/565900715.db2.gz HGXGKUBZFXYWCG-UHFFFAOYSA-N -1 2 393.799 3.127 10 0 GGAELM Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(Cl)c2Cl)c(C2CC2)n1 ZINC000291260733 566211987 /nfs/dbraw/zinc/21/19/87/566211987.db2.gz YUEQGBVSNJRSNI-UHFFFAOYSA-N -1 2 390.248 3.103 10 0 GGAELM CCc1nn(C)c(CC)c1S(=O)(=O)Nc1cc(C(=O)[O-])c(Cl)cc1C ZINC000649648561 566382032 /nfs/dbraw/zinc/38/20/32/566382032.db2.gz WMOIGMZHYSRXJT-UHFFFAOYSA-N -1 2 385.873 3.006 10 0 GGAELM Cc1cc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2Cl)nn1[C@H](C)C1CC1 ZINC000542235348 566785312 /nfs/dbraw/zinc/78/53/12/566785312.db2.gz YQLYMTRWTLDOTN-SNVBAGLBSA-N -1 2 383.857 3.315 10 0 GGAELM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1c[nH]c2nccc(Cl)c21 ZINC000547546766 567218511 /nfs/dbraw/zinc/21/85/11/567218511.db2.gz UDZXNYJNRBRBEO-UHFFFAOYSA-N -1 2 397.865 3.437 10 0 GGAELM O=C([O-])c1c(NS(=O)(=O)c2cc(Cl)sc2Cl)cccc1[N+](=O)[O-] ZINC000547560950 567221750 /nfs/dbraw/zinc/22/17/50/567221750.db2.gz KOIYTTGMUWURCD-UHFFFAOYSA-N -1 2 397.217 3.462 10 0 GGAELM C[C@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2ccc(Br)cn2)cc1 ZINC000548261619 567301368 /nfs/dbraw/zinc/30/13/68/567301368.db2.gz GRPYEWGNCHKZPM-SNVBAGLBSA-N -1 2 399.266 3.223 10 0 GGAELM CCOc1cc(C[N@H+]2CC[C@@H](Nc3ncccn3)C2)cc(Br)c1O ZINC000568394959 567325801 /nfs/dbraw/zinc/32/58/01/567325801.db2.gz GBTIVJSGGVYZIH-CYBMUJFWSA-N -1 2 393.285 3.030 10 0 GGAELM Cn1[nH]c([C@H]2CCC[N@@H+]2Cc2cccc3c(Br)cccc23)nc1=N ZINC000569315723 567394773 /nfs/dbraw/zinc/39/47/73/567394773.db2.gz GQCXFROVQDWVLU-MRXNPFEDSA-N -1 2 386.297 3.480 10 0 GGAELM O=C(N=c1nc(-c2ccsc2)[nH]s1)c1ccc(Br)cc1[O-] ZINC000436792601 567453125 /nfs/dbraw/zinc/45/31/25/567453125.db2.gz OEPMBVCQUJWGKW-UHFFFAOYSA-N -1 2 382.264 3.409 10 0 GGAELM CCOc1cc(C[N@H+]2CCCc3c(cnn3C)C2)cc(Br)c1O ZINC000570421570 567483166 /nfs/dbraw/zinc/48/31/66/567483166.db2.gz KVYYPJMBUOJACQ-UHFFFAOYSA-N -1 2 380.286 3.235 10 0 GGAELM Cc1nn(C)c(S(=O)(=O)Nc2c(C)c(Cl)ccc2C(=O)[O-])c1C(F)F ZINC000666154682 567657137 /nfs/dbraw/zinc/65/71/37/567657137.db2.gz HXVSZVHOUOMDKJ-UHFFFAOYSA-N -1 2 393.799 3.127 10 0 GGAELM Cc1cc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2O)sc1C(=O)[O-] ZINC000442840954 567710882 /nfs/dbraw/zinc/71/08/82/567710882.db2.gz NCDCVSNPIQILOR-UHFFFAOYSA-N -1 2 397.352 3.160 10 0 GGAELM CCOc1ccc(F)c(C(=O)[O-])c1NS(=O)(=O)c1cc(F)ccc1F ZINC000462102634 567772197 /nfs/dbraw/zinc/77/21/97/567772197.db2.gz OMHGMKZCHINDRI-UHFFFAOYSA-N -1 2 375.324 3.002 10 0 GGAELM CCCCN(C)c1ncc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397270 570348650 /nfs/dbraw/zinc/34/86/50/570348650.db2.gz FDQAKYFKFOYNOC-UHFFFAOYSA-N -1 2 399.419 3.095 10 0 GGAELM O=C([O-])c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])s2)cc(C(F)(F)F)c1 ZINC000067124872 564785268 /nfs/dbraw/zinc/78/52/68/564785268.db2.gz AESNICWADHQFKG-UHFFFAOYSA-N -1 2 396.324 3.174 10 0 GGAELM CC(C)c1nn(C)cc1NS(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1Cl ZINC000281251334 565720247 /nfs/dbraw/zinc/72/02/47/565720247.db2.gz VXCNAONSWHULLJ-UHFFFAOYSA-N -1 2 392.264 3.349 10 0 GGAELM Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])sc2C(C)(C)C)c(C2CC2)n1 ZINC000291041332 566201856 /nfs/dbraw/zinc/20/18/56/566201856.db2.gz GDHVHUYEPLNSJG-UHFFFAOYSA-N -1 2 383.495 3.156 10 0 GGAELM COc1ccsc1S(=O)(=O)Nc1ccc(Br)c(C(=O)[O-])c1 ZINC000484940354 566464811 /nfs/dbraw/zinc/46/48/11/566464811.db2.gz UJQYVJPATHHDKJ-UHFFFAOYSA-N -1 2 392.252 3.018 10 0 GGAELM CCn1nc(C)c(S(=O)(=O)Nc2cc(Cl)c(Cl)c(C(=O)[O-])c2)c1C ZINC000485070740 566473715 /nfs/dbraw/zinc/47/37/15/566473715.db2.gz MBJWWGNXIKZSHS-UHFFFAOYSA-N -1 2 392.264 3.326 10 0 GGAELM CCO[C@@H](CS(=O)(=O)[N-]c1cc(Br)cc(Cl)c1O)C1CC1 ZINC000629296964 566638971 /nfs/dbraw/zinc/63/89/71/566638971.db2.gz QXEJUBLDLGBMPJ-LBPRGKRZSA-N -1 2 398.706 3.365 10 0 GGAELM CC(=O)c1ccc(NS(=O)(=O)c2cc(C)cc(C(=O)[O-])c2F)cc1Cl ZINC000541164182 566699697 /nfs/dbraw/zinc/69/96/97/566699697.db2.gz GJOOMTDBDDOAHK-UHFFFAOYSA-N -1 2 385.800 3.489 10 0 GGAELM Cc1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2OC(F)(F)F)c(C)o1 ZINC000488274382 566719079 /nfs/dbraw/zinc/71/90/79/566719079.db2.gz HVNFGSSXBHOFRS-UHFFFAOYSA-N -1 2 379.312 3.294 10 0 GGAELM Cc1ccsc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1OC(F)(F)F ZINC000488286497 566719940 /nfs/dbraw/zinc/71/99/40/566719940.db2.gz AYFXEKHEBQOEJI-UHFFFAOYSA-N -1 2 381.353 3.454 10 0 GGAELM CCOc1cc(NS(=O)(=O)c2sccc2C)c(C(=O)[O-])cc1OCC ZINC000541799457 566748705 /nfs/dbraw/zinc/74/87/05/566748705.db2.gz IGIPFUDGFZRULX-UHFFFAOYSA-N -1 2 385.463 3.353 10 0 GGAELM O=C([O-])CCCc1ccccc1NS(=O)(=O)c1ccc(Br)cn1 ZINC000542860745 566832876 /nfs/dbraw/zinc/83/28/76/566832876.db2.gz OXSUJFSKSSIBBI-UHFFFAOYSA-N -1 2 399.266 3.052 10 0 GGAELM Cc1ccc(S(=O)(=O)Nc2ncsc2C(C)C)c(C)c1OCC(=O)[O-] ZINC000567389242 567241083 /nfs/dbraw/zinc/24/10/83/567241083.db2.gz CBYCECBGYNUHNR-UHFFFAOYSA-N -1 2 384.479 3.148 10 0 GGAELM CC(C)Oc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)cc1Cl ZINC000433491162 567253184 /nfs/dbraw/zinc/25/31/84/567253184.db2.gz MCESGOJILYQOKR-UHFFFAOYSA-N -1 2 385.825 3.332 10 0 GGAELM O=C([O-])c1cc(Cl)ccc1NS(=O)(=O)c1cccnc1C(F)(F)F ZINC000548767984 567348445 /nfs/dbraw/zinc/34/84/45/567348445.db2.gz AIHYLODTXPFCSP-UHFFFAOYSA-N -1 2 380.731 3.253 10 0 GGAELM Cc1cc(S(=O)(=O)Nc2ccc(O[C@@H]3CC3(F)F)cc2)sc1C(=O)[O-] ZINC000663262772 567489277 /nfs/dbraw/zinc/48/92/77/567489277.db2.gz XIPLZFHSOKCOKJ-LLVKDONJSA-N -1 2 389.401 3.342 10 0 GGAELM CC(C)c1nn(C)cc1NS(=O)(=O)c1cc(C(=O)[O-])sc1C(C)(C)C ZINC000479289916 567521913 /nfs/dbraw/zinc/52/19/13/567521913.db2.gz WAHNGICYDURUCW-UHFFFAOYSA-N -1 2 385.511 3.402 10 0 GGAELM Cc1ccc(O)c(C[N@H+](C)CC(=O)Nc2ccc(Br)cc2C)n1 ZINC000506765126 567641963 /nfs/dbraw/zinc/64/19/63/567641963.db2.gz DPOBLZMVIDLMGL-UHFFFAOYSA-N -1 2 378.270 3.237 10 0 GGAELM O=C([O-])c1ccc([C@H](NS(=O)(=O)CCC2CCCC2)C(F)(F)F)cc1 ZINC000646048555 567691556 /nfs/dbraw/zinc/69/15/56/567691556.db2.gz XWZNQKWCEVQEAD-AWEZNQCLSA-N -1 2 379.400 3.488 10 0 GGAELM CCOc1ccc(F)c(C(=O)[O-])c1NS(=O)(=O)c1ccc(F)cc1F ZINC000462106228 567773453 /nfs/dbraw/zinc/77/34/53/567773453.db2.gz XKQDQFLJQWACSX-UHFFFAOYSA-N -1 2 375.324 3.002 10 0 GGAELM Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000078938708 570510101 /nfs/dbraw/zinc/51/01/01/570510101.db2.gz MHWDULAGFVRFQB-UHFFFAOYSA-N -1 2 393.509 3.418 10 0 GGAELM CCn1ccnc1C[N@H+](C)Cc1ccc(-c2nc3c(c(=O)[nH]2)CSC3)cc1 ZINC000019114179 210226189 /nfs/dbraw/zinc/22/61/89/210226189.db2.gz RZSKBJADSLUTLL-UHFFFAOYSA-N -1 2 381.505 3.032 10 0 GGAELM O=C([O-])c1ccc(F)cc1NS(=O)(=O)c1sccc1Br ZINC000048444312 564540197 /nfs/dbraw/zinc/54/01/97/564540197.db2.gz UJALWTBMDRHDQO-UHFFFAOYSA-N -1 2 380.216 3.149 10 0 GGAELM O=C([O-])c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(Cl)c1Cl ZINC000325040148 565619980 /nfs/dbraw/zinc/61/99/80/565619980.db2.gz PFWAIVXDBUMYKM-UHFFFAOYSA-N -1 2 391.188 3.401 10 0 GGAELM CC(C)c1nn(C)cc1NS(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000280850522 565700098 /nfs/dbraw/zinc/70/00/98/565700098.db2.gz BMYSRMLLZULRDE-UHFFFAOYSA-N -1 2 392.264 3.349 10 0 GGAELM O=S(=O)(NCc1ccnc(-n2cc[nH+]c2)c1)c1c(Cl)cccc1Cl ZINC000363445598 566006156 /nfs/dbraw/zinc/00/61/56/566006156.db2.gz ZEKDHLBHMOQQBM-UHFFFAOYSA-N -1 2 383.260 3.053 10 0 GGAELM Cc1ccc(Br)c(C(=O)[O-])c1NS(=O)(=O)c1cccs1 ZINC000463364907 566403838 /nfs/dbraw/zinc/40/38/38/566403838.db2.gz CKENQZUTMODSBE-UHFFFAOYSA-N -1 2 376.253 3.318 10 0 GGAELM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1csc2ccccc12 ZINC000484082171 566414832 /nfs/dbraw/zinc/41/48/32/566414832.db2.gz TZBRFNLQVLLWBQ-UHFFFAOYSA-N -1 2 377.443 3.338 10 0 GGAELM O=C([O-])CCC(=O)c1cccc(NS(=O)(=O)c2c(F)cccc2Cl)c1 ZINC000463794394 566434654 /nfs/dbraw/zinc/43/46/54/566434654.db2.gz QWDGJEYCIAVSJO-UHFFFAOYSA-N -1 2 385.800 3.327 10 0 GGAELM Cc1cc(C(=O)[O-])c(NS(=O)(=O)c2cnccc2C(F)(F)F)cc1F ZINC000558735795 566503093 /nfs/dbraw/zinc/50/30/93/566503093.db2.gz LTXIQPHWLWJLKH-UHFFFAOYSA-N -1 2 378.303 3.047 10 0 GGAELM Cc1c(S(=O)(=O)Nc2cc[nH+]c(C)c2Br)c2ccccc2n1C ZINC000559961976 566579321 /nfs/dbraw/zinc/57/93/21/566579321.db2.gz CETKTETZVWIWID-UHFFFAOYSA-N -1 2 394.294 3.175 10 0 GGAELM COc1cc(C)c(NS(=O)(=O)c2c(Cl)ccc(F)c2F)c(C(=O)[O-])c1 ZINC000560006783 566583882 /nfs/dbraw/zinc/58/38/82/566583882.db2.gz YAMYRGSABPQBRZ-UHFFFAOYSA-N -1 2 391.779 3.434 10 0 GGAELM CCO[C@H](CS(=O)(=O)[N-]c1cc(Br)cc(Cl)c1O)C1CC1 ZINC000629296963 566639547 /nfs/dbraw/zinc/63/95/47/566639547.db2.gz QXEJUBLDLGBMPJ-GFCCVEGCSA-N -1 2 398.706 3.365 10 0 GGAELM O=C([O-])c1ccc(NS(=O)(=O)c2ccccc2F)c(OC(F)(F)F)c1 ZINC000488267539 566717851 /nfs/dbraw/zinc/71/78/51/566717851.db2.gz WKDNGTIADYJUNB-UHFFFAOYSA-N -1 2 379.287 3.223 10 0 GGAELM O=C([O-])c1ccc(NS(=O)(=O)c2cncc(Cl)c2)c(OC(F)(F)F)c1 ZINC000488274054 566719760 /nfs/dbraw/zinc/71/97/60/566719760.db2.gz GPKUEQBTGQJIBG-UHFFFAOYSA-N -1 2 396.730 3.133 10 0 GGAELM CCc1nc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cc3c2CCCC3)s1 ZINC000488968310 566760572 /nfs/dbraw/zinc/76/05/72/566760572.db2.gz CZASPIYHAAKAKN-UHFFFAOYSA-N -1 2 380.491 3.392 10 0 GGAELM CCc1nc(C)c(NS(=O)(=O)c2c(C)cc(C)c(CC(=O)[O-])c2C)s1 ZINC000489011839 566763241 /nfs/dbraw/zinc/76/32/41/566763241.db2.gz LEDPZFFQTFFMFR-UHFFFAOYSA-N -1 2 382.507 3.367 10 0 GGAELM O=C([O-])c1cc(NS(=O)(=O)c2cccnc2C(F)(F)F)ccc1Cl ZINC000489479498 566790820 /nfs/dbraw/zinc/79/08/20/566790820.db2.gz JVLSTSKDBQZVGX-UHFFFAOYSA-N -1 2 380.731 3.253 10 0 GGAELM CCc1nn(C)c(CC)c1S(=O)(=O)Nc1c(C)c(Cl)ccc1C(=O)[O-] ZINC000681561764 566985018 /nfs/dbraw/zinc/98/50/18/566985018.db2.gz MQGXKXVJHQKYLP-UHFFFAOYSA-N -1 2 385.873 3.006 10 0 GGAELM CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2C(=O)[O-])s1 ZINC000547577339 567224721 /nfs/dbraw/zinc/22/47/21/567224721.db2.gz QEEHDZUILXRXLV-UHFFFAOYSA-N -1 2 384.435 3.453 10 0 GGAELM O=C([O-])CCCc1ccc(NS(=O)(=O)c2ccc(Br)cn2)cc1 ZINC000547869262 567252114 /nfs/dbraw/zinc/25/21/14/567252114.db2.gz BYZFCNZLNYGJIB-UHFFFAOYSA-N -1 2 399.266 3.052 10 0 GGAELM O=C([O-])c1cc(NS(=O)(=O)c2cnccc2C(F)(F)F)ccc1Cl ZINC000479178616 567512508 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