smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000045822076 570912623 /nfs/dbraw/zinc/91/26/23/570912623.db2.gz GGQZGPRRZIEVFT-QGZVFWFLSA-N 0 2 370.365 1.637 50 10 FDCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cnc(N(C)C)nc3)C2=O)cc1 ZINC000001127853 1015426901 /nfs/dbraw/zinc/42/69/01/1015426901.db2.gz ABOOJDTWLILQEL-ZSOIEALJSA-N 0 2 367.365 1.218 50 10 FDCALN NS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000019079146 206324464 /nfs/dbraw/zinc/32/44/64/206324464.db2.gz ZISGAWHZGWAXIF-UHFFFAOYSA-N 0 2 370.437 1.140 50 10 FDCALN Cc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccc(F)cc1F ZINC000101360142 525219321 /nfs/dbraw/zinc/21/93/21/525219321.db2.gz ATGUGYBYPNUAPW-LAPSENCUSA-N 0 2 355.366 1.666 50 10 FDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNCc3cccnc3)C2=O)cc1C ZINC000005739995 518354158 /nfs/dbraw/zinc/35/41/58/518354158.db2.gz XURFKXCUPPPQLN-LFIBNONCSA-N 0 2 350.378 1.955 50 10 FDCALN CS(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000083987622 571064797 /nfs/dbraw/zinc/06/47/97/571064797.db2.gz URCWAHJGWWUYIU-UHFFFAOYSA-N 0 2 368.396 1.395 50 10 FDCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNN1CCOCC1 ZINC000008837771 132844142 /nfs/dbraw/zinc/84/41/42/132844142.db2.gz NAJQETGFZULODG-XFXZXTDPSA-N 0 2 350.762 1.484 50 10 FDCALN CCOCCCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000005980098 518360234 /nfs/dbraw/zinc/36/02/34/518360234.db2.gz CUVPYDBSIWBAKS-JLHYYAGUSA-N 0 2 351.790 1.823 50 10 FDCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)c(C)c1 ZINC000009270250 518501429 /nfs/dbraw/zinc/50/14/29/518501429.db2.gz XSIWDXBQIDNRSY-UVTDQMKNSA-N 0 2 358.398 1.756 50 10 FDCALN Cc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccc(F)cc1F ZINC000013654793 518664478 /nfs/dbraw/zinc/66/44/78/518664478.db2.gz ATGUGYBYPNUAPW-ZWIPKHHJSA-N 0 2 355.366 1.666 50 10 FDCALN CCOC(=O)c1ccc2[nH]c(=NC=C3C(=O)NC(=O)NC3=O)sc2c1 ZINC000013999602 518671030 /nfs/dbraw/zinc/67/10/30/518671030.db2.gz VJPJXJQYNURMBL-UHFFFAOYSA-N 0 2 360.351 1.135 50 10 FDCALN O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000019608172 518822584 /nfs/dbraw/zinc/82/25/84/518822584.db2.gz COFHRIJSNIUHAF-BENRWUELSA-N 0 2 373.800 1.683 50 10 FDCALN CN(C)c1ncc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cn1 ZINC000015303467 518717510 /nfs/dbraw/zinc/71/75/10/518717510.db2.gz AFHASZBUXGWVME-MLPAPPSSSA-N 0 2 355.329 1.348 50 10 FDCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1O ZINC000001178491 132380618 /nfs/dbraw/zinc/38/06/18/132380618.db2.gz IMZONXHDVIBVQP-MDWZMJQESA-N 0 2 354.318 1.773 50 10 FDCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000001177971 132380644 /nfs/dbraw/zinc/38/06/44/132380644.db2.gz RQKHFVHRKDHADD-ZSOIEALJSA-N 0 2 353.290 1.967 50 10 FDCALN COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c1O ZINC000001161420 518227852 /nfs/dbraw/zinc/22/78/52/518227852.db2.gz KRYGFSKXBRTZMU-QPEQYQDCSA-N 0 2 373.296 1.910 50 10 FDCALN COc1ccc(N2C(=O)[N-]C(=O)C(=CNCCCn3cc[nH+]c3)C2=O)cc1 ZINC000020025622 524393331 /nfs/dbraw/zinc/39/33/31/524393331.db2.gz CCUKQRDKNLDDIF-PTNGSMBKSA-N 0 2 369.381 1.038 50 10 FDCALN Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCCn3cc[nH+]c3)C2=O)cc1C ZINC000096454141 132225312 /nfs/dbraw/zinc/22/53/12/132225312.db2.gz DMUVUCIXIYYYIZ-LFIBNONCSA-N 0 2 367.409 1.647 50 10 FDCALN COc1ccccc1NNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000005515173 518348315 /nfs/dbraw/zinc/34/83/15/518348315.db2.gz AUXLNEUTSDRJER-QBFSEMIESA-N 0 2 352.350 1.779 50 10 FDCALN Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCCn3cc[nH+]c3)C2=O)cc1C ZINC000020265840 524925424 /nfs/dbraw/zinc/92/54/24/524925424.db2.gz DMUVUCIXIYYYIZ-WJDWOHSUSA-N 0 2 367.409 1.647 50 10 FDCALN O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100402600 132232767 /nfs/dbraw/zinc/23/27/67/132232767.db2.gz QOSZHVKOBSWSNK-GXDHUFHOSA-N 0 2 373.800 1.683 50 10 FDCALN NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000014256773 518686122 /nfs/dbraw/zinc/68/61/22/518686122.db2.gz AJCWMUXKOIBNMN-UHFFFAOYSA-N 0 2 370.437 1.140 50 10 FDCALN O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O ZINC000019369281 518810577 /nfs/dbraw/zinc/81/05/77/518810577.db2.gz PZZHMLOHNYWKIK-HZPDHXFCSA-N 0 2 360.366 1.229 50 10 in-vitro FDCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)cc1 ZINC000019948836 518841164 /nfs/dbraw/zinc/84/11/64/518841164.db2.gz MGXKADPLBRJOOQ-QINSGFPZSA-N 0 2 358.398 1.543 50 10 FDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNCc3cccnc3)C2=O)c1C ZINC000101136376 132233525 /nfs/dbraw/zinc/23/35/25/132233525.db2.gz IRWMAXQDNFKZQM-PTNGSMBKSA-N 0 2 350.378 1.955 50 10 FDCALN CN(C)S(=O)(=O)c1ccc(NC=C2C(=O)NN=C2C(F)(F)F)cc1 ZINC000100257849 222240347 /nfs/dbraw/zinc/24/03/47/222240347.db2.gz UPQFICZORDZTNF-JXMROGBWSA-N 0 2 362.333 1.281 50 10 FDCALN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000005123930 518330910 /nfs/dbraw/zinc/33/09/10/518330910.db2.gz LKIUMJGOPZJJLT-WQLSENKSSA-N 0 2 357.278 1.436 50 10 FDCALN COc1cc(NS(=O)(=O)c2cccs2)ccc1NS(C)(=O)=O ZINC000032088094 519481786 /nfs/dbraw/zinc/48/17/86/519481786.db2.gz DJFKVTOPMGUCIW-UHFFFAOYSA-N 0 2 362.454 1.929 50 10 FDCALN CCOC(=O)c1ccc(NN=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)cc1 ZINC000009057745 518496219 /nfs/dbraw/zinc/49/62/19/518496219.db2.gz OPJCAJNRFOMZEA-UHFFFAOYSA-N 0 2 371.357 1.248 50 10 FDCALN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000015938864 211151031 /nfs/dbraw/zinc/15/10/31/211151031.db2.gz AXZMYXVZGXLQOY-GHXNOFRVSA-N 0 2 355.306 1.770 50 10 FDCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000001198178 132380959 /nfs/dbraw/zinc/38/09/59/132380959.db2.gz RLRGWZJQDAVISO-NTCAYCPXSA-N 0 2 367.361 1.783 50 10 FDCALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNN2CCOCC2)C1=O ZINC000006784213 518386495 /nfs/dbraw/zinc/38/64/95/518386495.db2.gz KFCZHKPHVYRZFG-QXMHVHEDSA-N 0 2 360.370 1.229 50 10 FDCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNN1CCOCC1 ZINC000009008192 518493705 /nfs/dbraw/zinc/49/37/05/518493705.db2.gz WHLGURYXAKYSCW-XFXZXTDPSA-N 0 2 350.762 1.484 50 10 FDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)c1 ZINC000005043798 806838357 /nfs/dbraw/zinc/83/83/57/806838357.db2.gz JUQSISBKTZQMOL-QPEQYQDCSA-N 0 2 354.318 1.773 50 10 FDCALN C[C@H]([C@H](O)c1ccccc1)N(C)N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000004812319 518313414 /nfs/dbraw/zinc/31/34/14/518313414.db2.gz DKPWRKAANNQCOW-IJOUTHPGSA-N 0 2 371.401 1.013 50 10 FDCALN C[C@H]([C@@H](O)c1ccccc1)N(C)N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000001649533 210363794 /nfs/dbraw/zinc/36/37/94/210363794.db2.gz DKPWRKAANNQCOW-IUECEUQRSA-N 0 2 371.401 1.013 50 10 FDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000085877955 132199442 /nfs/dbraw/zinc/19/94/42/132199442.db2.gz BCUUAQRYVVPUGY-GXDHUFHOSA-N 0 2 365.345 1.672 50 10 FDCALN CNC(=O)Cc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000019080197 211201086 /nfs/dbraw/zinc/20/10/86/211201086.db2.gz CZHHPHDIKSSVOC-UHFFFAOYSA-N 0 2 362.436 1.781 50 10 FDCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000005009986 518325582 /nfs/dbraw/zinc/32/55/82/518325582.db2.gz ARGIPZKQJGFSGQ-LCYFTJDESA-N 0 2 371.305 1.826 50 10 in-vitro FDCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000004805999 132255214 /nfs/dbraw/zinc/25/52/14/132255214.db2.gz NYOVVPQEUCYLSQ-WQLSENKSSA-N 0 2 357.278 1.863 50 10 FDCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNC1CC1 ZINC000005763701 518353372 /nfs/dbraw/zinc/35/33/72/518353372.db2.gz AGDIAIYEJVVNPV-YRNVUSSQSA-N 0 2 350.172 1.668 50 10 FDCALN COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2 ZINC000006003783 518360731 /nfs/dbraw/zinc/36/07/31/518360731.db2.gz IKMGKIYQGHMRGA-SECBINFHSA-N 0 2 367.452 1.908 50 10 FDCALN COC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc2c1CCCC2 ZINC000006003783 518360739 /nfs/dbraw/zinc/36/07/39/518360739.db2.gz IKMGKIYQGHMRGA-SECBINFHSA-N 0 2 367.452 1.908 50 10 FDCALN O=C([O-])[C@H]([NH2+]CC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O ZINC000019369278 220253907 /nfs/dbraw/zinc/25/39/07/220253907.db2.gz PZZHMLOHNYWKIK-IYBDPMFKSA-N 0 2 360.366 1.229 50 10 in-vitro FDCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 ZINC000102693305 132235723 /nfs/dbraw/zinc/23/57/23/132235723.db2.gz GBOAZDATRQVYKG-VPMLRQHESA-N 0 2 365.342 1.033 50 10 FDCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000033398979 519587542 /nfs/dbraw/zinc/58/75/42/519587542.db2.gz ARGIPZKQJGFSGQ-UKTHLTGXSA-N 0 2 371.305 1.826 50 10 in-vitro FDCALN COc1ccccc1C(=O)NCCC(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000015559077 220155798 /nfs/dbraw/zinc/15/57/98/220155798.db2.gz JURFLDMGBVDFDA-UHFFFAOYSA-N 0 2 373.365 1.745 50 10 FDCALN CCc1ccc(N2C(=O)[N-]C(=O)C(=CNCCCn3cc[nH+]c3)C2=O)cc1 ZINC000095483382 536184432 /nfs/dbraw/zinc/18/44/32/536184432.db2.gz ZPONRZUIFRUTCF-VBKFSLOCSA-N 0 2 367.409 1.592 50 10 FDCALN Cc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccc(F)cc1F ZINC000013654791 220081843 /nfs/dbraw/zinc/08/18/43/220081843.db2.gz ATGUGYBYPNUAPW-HBZGRHIISA-N 0 2 355.366 1.666 50 10 FDCALN CCN(CC)c1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc1 ZINC000101761629 222283081 /nfs/dbraw/zinc/28/30/81/222283081.db2.gz YZXTUEZLWHSWGG-CQSZACIVSA-N 0 2 371.441 1.075 50 10 FDCALN C[C@@H]([C@H](O)c1ccccc1)N(C)N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000004812317 518312254 /nfs/dbraw/zinc/31/22/54/518312254.db2.gz DKPWRKAANNQCOW-BCBQPNFDSA-N 0 2 371.401 1.013 50 10 FDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cc([N+](=O)[O-])ccc1O ZINC000019804776 518837120 /nfs/dbraw/zinc/83/71/20/518837120.db2.gz ADOJSDOUCYYVKI-FMIVXFBMSA-N 0 2 368.305 1.879 50 10 FDCALN CC(=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000012377534 518607531 /nfs/dbraw/zinc/60/75/31/518607531.db2.gz WTHPTSFYYHZJHZ-FOGDFJRCSA-N 0 2 363.248 1.110 50 10 FDCALN O=c1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2[nH]1 ZINC000006864637 518390388 /nfs/dbraw/zinc/39/03/88/518390388.db2.gz CBVPVHPNKCDROV-XFXZXTDPSA-N 0 2 363.333 1.435 50 10 FDCALN CCc1nnc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)s1 ZINC000013564316 518660723 /nfs/dbraw/zinc/66/07/23/518660723.db2.gz BRKXZEXKMMZELU-DHZHZOJOSA-N 0 2 357.395 1.988 50 10 FDCALN O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100347993 132232476 /nfs/dbraw/zinc/23/24/76/132232476.db2.gz COFHRIJSNIUHAF-ZRDIBKRKSA-N 0 2 373.800 1.683 50 10 FDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNCc3cccnc3)C2=O)c1C ZINC000004301936 132386727 /nfs/dbraw/zinc/38/67/27/132386727.db2.gz IRWMAXQDNFKZQM-RVDMUPIBSA-N 0 2 350.378 1.955 50 10 FDCALN O=C(CN1C(=O)c2ccccc2C1=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000035310483 519603416 /nfs/dbraw/zinc/60/34/16/519603416.db2.gz NFUMFERXBAEJGE-UHFFFAOYSA-N 0 2 355.306 1.213 50 10 FDCALN O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000006423850 518370880 /nfs/dbraw/zinc/37/08/80/518370880.db2.gz MHVVZFTYVRBPHG-GXDHUFHOSA-N 0 2 373.800 1.683 50 10 FDCALN CC(=O)[C@@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000012377536 518608106 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