smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(N)=O)cc2C(F)(F)F)cc1 ZINC000073276680 563171680 /nfs/dbraw/zinc/17/16/80/563171680.db2.gz SCBMAKTTYLFTBX-UHFFFAOYSA-N -1 0 432.398 4.288 1 10 IICFRM O=C(CCc1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000058576034 563144838 /nfs/dbraw/zinc/14/48/38/563144838.db2.gz XDGIFSOAQWIUBJ-UHFFFAOYSA-N -1 0 435.229 4.336 1 10 IICFRM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccnc(C)c2)cc1 ZINC000038839491 563098461 /nfs/dbraw/zinc/09/84/61/563098461.db2.gz PSOOXYMCDZECJX-UHFFFAOYSA-N -1 0 428.897 4.278 1 10 IICFRM O=C([O-])c1cncc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)c1 ZINC000045287801 563128459 /nfs/dbraw/zinc/12/84/59/563128459.db2.gz SUSFVLPAFPDQIU-ODLFYWEKSA-N -1 0 436.514 4.484 1 10 IICFRM COc1ccccc1NC(=O)CC(=O)n1nc(C)c(N=Nc2ccccc2C(=O)[O-])c1C ZINC000005809866 562944721 /nfs/dbraw/zinc/94/47/21/562944721.db2.gz DTCIRRCZDNEKGA-OCOZRVBESA-N -1 0 435.440 4.291 1 10 IICFRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cnccn2)cc1 ZINC000038428507 563097638 /nfs/dbraw/zinc/09/76/38/563097638.db2.gz QBECNXROOIXIGG-UHFFFAOYSA-N -1 0 429.929 4.459 1 10 IICFRM C=C(NNc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl)c1ccc(N2CCOCC2)cc1 ZINC000064721606 563156667 /nfs/dbraw/zinc/15/66/67/563156667.db2.gz NPNJKNFLGWMLPM-UHFFFAOYSA-N -1 0 443.718 4.164 1 10 IICFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(Br)c1)N2 ZINC000012428624 527592887 /nfs/dbraw/zinc/59/28/87/527592887.db2.gz ITDQRMWGFUPFSL-FVJLSDCUSA-N -1 0 441.325 4.480 2 10 IICFRM O=C(Nc1ccc(Cl)cc1)c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000028870615 563067508 /nfs/dbraw/zinc/06/75/08/563067508.db2.gz CJRCDELEMCPVQN-UHFFFAOYSA-N -1 0 444.925 4.398 1 10 IICFRM COc1c(Cl)c(C)cc2cc(O)c3c(c21)C(=O)c1cc2c(c([O-])c1C3=O)[C@H](C)OC2=O ZINC000028973515 563071323 /nfs/dbraw/zinc/07/13/23/563071323.db2.gz RSSUHOCYQSARQQ-QMMMGPOBSA-N -1 0 438.819 4.228 1 10 in-vivo IICFRM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O ZINC000049034577 563136124 /nfs/dbraw/zinc/13/61/24/563136124.db2.gz NPYAWSXQQNCZOF-UHFFFAOYSA-N -1 0 448.862 4.129 1 10 IICFRM O=C(c1ccc(Cl)cc1)N1[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O ZINC000040409960 563101594 /nfs/dbraw/zinc/10/15/94/563101594.db2.gz DESMRHGBDUFELZ-KGENOOAVSA-N -1 0 432.863 4.016 1 10 IICFRM O=C([O-])c1cc(-c2ccc(/C=C3\NC(=O)N(CCc4ccccc4)C3=O)o2)ccc1Cl ZINC000073139146 563168795 /nfs/dbraw/zinc/16/87/95/563168795.db2.gz KPLKOPPJSBWWOY-UYRXBGFRSA-N -1 0 436.851 4.434 1 10 IICFRM O=S(=O)([N-]c1nc(-c2cc(O)c(O)c(O)c2)cs1)c1ccc(Cl)cc1Cl ZINC000001661921 562924302 /nfs/dbraw/zinc/92/43/02/562924302.db2.gz BGTOVQYRMXIYEM-UHFFFAOYSA-N -1 0 433.294 4.035 1 10 IICFRM CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000013809135 563008893 /nfs/dbraw/zinc/00/88/93/563008893.db2.gz MGZUIIZQFFAYHO-UHFFFAOYSA-N -1 0 448.519 4.062 1 10 IICFRM O=C(COc1ccccc1)N[C@@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000040409654 563101609 /nfs/dbraw/zinc/10/16/09/563101609.db2.gz KSMJXTXIJMOCFN-QFIPXVFZSA-N -1 0 429.432 4.133 1 10 IICFRM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1c(C)cc2nc3ccccc3n2c1O ZINC000063539402 563152288 /nfs/dbraw/zinc/15/22/88/563152288.db2.gz CIYPTMSDKNRLGL-LDADJPATSA-N -1 0 426.432 4.006 1 10 IICFRM Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O ZINC000095584920 563188706 /nfs/dbraw/zinc/18/87/06/563188706.db2.gz HQWNNEVSIQKVJT-MZLJFPOFSA-N -1 0 435.958 4.145 1 10 IICFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Br)c1)N2 ZINC000012428623 527591322 /nfs/dbraw/zinc/59/13/22/527591322.db2.gz ITDQRMWGFUPFSL-CSODHUTKSA-N -1 0 441.325 4.480 2 10 IICFRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccncn2)cc1 ZINC000034207324 563085723 /nfs/dbraw/zinc/08/57/23/563085723.db2.gz ZKVAOBRUMPEXTG-UHFFFAOYSA-N -1 0 429.929 4.459 1 10 IICFRM O=C([O-])Cc1ccc(-c2ccccc2NC(=O)CCCc2cc(O)c(O)c(O)c2)s1 ZINC000035274879 563089820 /nfs/dbraw/zinc/08/98/20/563089820.db2.gz RFNMJKDVASSNQO-UHFFFAOYSA-N -1 0 427.478 4.120 1 10 IICFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2 ZINC000012428625 527591171 /nfs/dbraw/zinc/59/11/71/527591171.db2.gz ITDQRMWGFUPFSL-XGHQBKJUSA-N -1 0 441.325 4.480 2 10 IICFRM O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1 ZINC000013680701 563000882 /nfs/dbraw/zinc/00/08/82/563000882.db2.gz JHOKDMLFGOIBRC-ZROIWOOFSA-N -1 0 445.374 4.088 1 10 IICFRM CCc1ccc(C=C2SC(N[C@H](CC(=O)[O-])c3ccc(Br)cc3)=NC2=O)o1 ZINC000028816679 563064561 /nfs/dbraw/zinc/06/45/61/563064561.db2.gz PYTOWNVOGRPQLH-AVIKPIRVSA-N -1 0 449.326 4.380 1 10 IICFRM O=C([O-])Cc1ccc(-c2ccccc2NC(=O)CCCc2ccc(O)c(O)c2O)s1 ZINC000035276385 563089842 /nfs/dbraw/zinc/08/98/42/563089842.db2.gz IFMDHVNLKUVJIU-UHFFFAOYSA-N -1 0 427.478 4.120 1 10 IICFRM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccc(C)nc2)cc1 ZINC000038731739 563098148 /nfs/dbraw/zinc/09/81/48/563098148.db2.gz HKMPLSIYHIFSIE-UHFFFAOYSA-N -1 0 428.897 4.278 1 10 IICFRM COc1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)c3ccc(Cl)cc3)[N-]C2=O)cc1 ZINC000064475131 563153659 /nfs/dbraw/zinc/15/36/59/563153659.db2.gz QLTFOQQECKVBHY-RCCKNPSSSA-N -1 0 431.879 4.324 1 10 IICFRM Cc1nccn1-c1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(N)=O)cc2C)s1 ZINC000072123009 563163983 /nfs/dbraw/zinc/16/39/83/563163983.db2.gz YGVPDIDEDUMPRY-UHFFFAOYSA-N -1 0 434.521 4.124 1 10 IICFRM Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1 ZINC000073291775 563171844 /nfs/dbraw/zinc/17/18/44/563171844.db2.gz WKNOYPJJHBXXPV-UHFFFAOYSA-N -1 0 427.298 4.331 1 10 IICFRM O=C(Nc1ccccc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000028870609 563067554 /nfs/dbraw/zinc/06/75/54/563067554.db2.gz RQNYBHICPSQZPP-UHFFFAOYSA-N -1 0 444.925 4.398 1 10 IICFRM CCc1nccn1-c1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(N)=O)cc2C)s1 ZINC000072123010 563163985 /nfs/dbraw/zinc/16/39/85/563163985.db2.gz LTNUUZSTSPYTIH-UHFFFAOYSA-N -1 0 448.548 4.378 1 10 IICFRM O=C([O-])CNC(=O)c1ccc(NC(=S)Nc2c3ccccc3nc3ccccc32)cc1 ZINC000096928652 563198375 /nfs/dbraw/zinc/19/83/75/563198375.db2.gz FTOLWZGKXWECMO-UHFFFAOYSA-N -1 0 430.489 4.011 1 10 IICFRM CC(C)c1ccc(C(=O)N2CCCCC2)c([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000035064982 563089154 /nfs/dbraw/zinc/08/91/54/563089154.db2.gz KFDULAIMGLLMSJ-UHFFFAOYSA-N -1 0 444.582 4.242 1 10 IICFRM COc1c(Cl)c(C)cc2cc(O)c3c(c21)C(=O)c1cc2c(c([O-])c1C3=O)[C@@H](C)OC2=O ZINC000028973510 563071315 /nfs/dbraw/zinc/07/13/15/563071315.db2.gz RSSUHOCYQSARQQ-MRVPVSSYSA-N -1 0 438.819 4.228 1 10 in-vivo IICFRM CCc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)c2ccncc2)cc1 ZINC000038657471 563098151 /nfs/dbraw/zinc/09/81/51/563098151.db2.gz CJKMAKNSFDMXKI-UHFFFAOYSA-N -1 0 445.338 4.438 1 10 IICFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(Br)c1)N2 ZINC000012428626 527591708 /nfs/dbraw/zinc/59/17/08/527591708.db2.gz ITDQRMWGFUPFSL-FIKGOQFSSA-N -1 0 441.325 4.480 2 10 IICFRM O=C(c1ccccc1Cl)N1[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O ZINC000040409944 563101583 /nfs/dbraw/zinc/10/15/83/563101583.db2.gz OUSYLOVHXBUASZ-XSFVSMFZSA-N -1 0 432.863 4.016 1 10 IICFRM O=C([O-])CCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2C(F)(F)F)SC1=S ZINC000066148620 563159631 /nfs/dbraw/zinc/15/96/31/563159631.db2.gz HMRJIMGJMJZYRZ-YHYXMXQVSA-N -1 0 429.363 4.400 1 10 IICFRM Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O ZINC000045367069 563133127 /nfs/dbraw/zinc/13/31/27/563133127.db2.gz OBFXQXZEZLZKTE-UHFFFAOYSA-N -1 0 444.468 4.188 1 10 IICFRM Cc1nc(C(F)(F)F)ncc1/C=C/C(=O)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000058590497 563145345 /nfs/dbraw/zinc/14/53/45/563145345.db2.gz JOEDSYOQGDJBPB-NSCUHMNNSA-N -1 0 448.228 4.120 1 10 IICFRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2Cl)cc1 ZINC000040895368 563110383 /nfs/dbraw/zinc/11/03/83/563110383.db2.gz SVUPKEISYGGBGN-UHFFFAOYSA-N -1 0 428.897 4.330 1 10 IICFRM O=C(/C=C/c1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000043202580 563119426 /nfs/dbraw/zinc/11/94/26/563119426.db2.gz ZDOVLZCOVCNVDR-DUXPYHPUSA-N -1 0 433.213 4.417 1 10 IICFRM Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1N(C)C ZINC000073385875 563172647 /nfs/dbraw/zinc/17/26/47/563172647.db2.gz LIRXUXWLKQNRIW-UHFFFAOYSA-N -1 0 425.916 4.288 1 10 IICFRM O=C1/C(=C/c2ccc(S(=O)(=O)[O-])cc2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000040421516 563102346 /nfs/dbraw/zinc/10/23/46/563102346.db2.gz DMHQHYFJXGEXLS-ZSOIEALJSA-N -1 0 445.465 4.358 1 10 IICFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(OCC3CC3)c2)SC1=S ZINC000096929833 563198645 /nfs/dbraw/zinc/19/86/45/563198645.db2.gz OSJGOOKZFWKZOJ-KYYPIKSYSA-N -1 0 439.558 4.373 1 10 IICFRM CCCCCC(=O)N[C@H]1CCc2cc(O)c([O-])c(O)c2-c2ccc(SC)c(=O)cc21 ZINC000001628474 562923339 /nfs/dbraw/zinc/92/33/39/562923339.db2.gz DUAFXJAIKLLICE-INIZCTEOSA-N -1 0 429.538 4.236 1 10 IICFRM O=C(COc1ccccc1)N[C@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000040409658 563101626 /nfs/dbraw/zinc/10/16/26/563101626.db2.gz KSMJXTXIJMOCFN-JOCHJYFZSA-N -1 0 429.432 4.133 1 10 IICFRM COC(=O)c1cccc(N2N=C(C)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)c1 ZINC000040934214 563112360 /nfs/dbraw/zinc/11/23/60/563112360.db2.gz NHDCRULUJVBCFX-MOSHPQCFSA-N -1 0 430.416 4.238 1 10 IICFRM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c(C)c1 ZINC000013363023 562985787 /nfs/dbraw/zinc/98/57/87/562985787.db2.gz OPHISYNINYJLRB-ODLFYWEKSA-N -1 0 449.557 4.442 1 10 IICFRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccc[n+]([O-])c2)cc1 ZINC000038800903 563098364 /nfs/dbraw/zinc/09/83/64/563098364.db2.gz JYNRCTGNUWIOCC-UHFFFAOYSA-N -1 0 444.940 4.303 1 10 IICFRM CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)[O-] ZINC000040393224 563100136 /nfs/dbraw/zinc/10/01/36/563100136.db2.gz IYLWUGSBDUOIDL-SGXKBVARSA-N -1 0 438.542 4.433 1 10 IICFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3cncnc3)c2)SC1=S ZINC000096929610 563198620 /nfs/dbraw/zinc/19/86/20/563198620.db2.gz MISNNILJBGFZQV-WKRCLWGVSA-N -1 0 447.541 4.041 1 10 IICFRM