smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(=O)c2c(O)c(C(=O)NCc3ccc(F)cc3)ccc2nc1-c1ccco1 ZINC000084713102 205398387 /nfs/dbraw/zinc/39/83/87/205398387.db2.gz YDTXYOKQBHVTLW-UHFFFAOYSA-N 0 2 393.374 2.968 1 0 GFAFLN COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC1SC(=N)NC1=O ZINC000045245708 205094879 /nfs/dbraw/zinc/09/48/79/205094879.db2.gz OJAVDLQVOWZPEG-GFCCVEGCSA-N 0 2 389.458 2.697 1 0 GFAFLN COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[C@H]1SC(=N)NC1=O ZINC000045245708 205094880 /nfs/dbraw/zinc/09/48/80/205094880.db2.gz OJAVDLQVOWZPEG-GFCCVEGCSA-N 0 2 389.458 2.697 1 0 GFAFLN CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C(C)(C)C)CC1 ZINC000005841165 204152651 /nfs/dbraw/zinc/15/26/51/204152651.db2.gz WMZXJTVNBGZFCT-UHFFFAOYSA-N 0 2 375.444 2.736 1 0 GFAFLN COc1c(N2C[C@@H](C)O[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000029123139 207356312 /nfs/dbraw/zinc/35/63/12/207356312.db2.gz LAKKYQZZALPWFA-PHIMTYICSA-N 0 2 390.411 2.796 1 0 GFAFLN CC[C@]1(N2C(=O)c3ccccc3C2=O)C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000021986448 207245403 /nfs/dbraw/zinc/24/54/03/207245403.db2.gz MLZNVUPGZYJLKW-FQEVSTJZSA-N 0 2 377.356 2.555 1 0 GFAFLN CC[C@@H]1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(N4CC[NH+](C)CC4)cc3n21 ZINC000027525678 207325633 /nfs/dbraw/zinc/32/56/33/207325633.db2.gz ZLGFTTBBGWHGDS-AWEZNQCLSA-N 0 2 377.441 2.605 1 0 GFAFLN O=C([O-])c1c2ccccc2nc2c1C[N@H+](C[C@@H](O)COc1ccccc1)CC2 ZINC000001502971 206384859 /nfs/dbraw/zinc/38/48/59/206384859.db2.gz MLVOOMRDOXFWGB-OAHLLOKOSA-N 0 2 378.428 2.731 1 0 GFAFLN O=C([O-])c1c2ccccc2nc2c1C[N@@H+](C[C@@H](O)COc1ccccc1)CC2 ZINC000001502971 206384863 /nfs/dbraw/zinc/38/48/63/206384863.db2.gz MLVOOMRDOXFWGB-OAHLLOKOSA-N 0 2 378.428 2.731 1 0 GFAFLN CCOC(=O)c1c[nH]c(=NN2C(=O)C=C(C)C2=O)nc1-c1ccc(Cl)s1 ZINC000013818162 207000586 /nfs/dbraw/zinc/00/05/86/207000586.db2.gz WOLVQTMLGKMYNZ-UHFFFAOYSA-N 0 2 392.824 2.677 1 0 GFAFLN CCn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2cccnc21 ZINC000026825986 207319733 /nfs/dbraw/zinc/31/97/33/207319733.db2.gz QOLDCLWHRORCOV-HNNXBMFYSA-N 0 2 382.445 2.924 1 0 GFAFLN COc1c(N2COCC2(C)C)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000029123519 207355524 /nfs/dbraw/zinc/35/55/24/207355524.db2.gz IIOXVADLMLRSNC-UHFFFAOYSA-N 0 2 376.384 2.755 1 0 GFAFLN COC(=O)C1(n2c(=O)cc(O)n(CCc3cccc(Cl)c3)c2=O)CCCC1 ZINC000101678149 208395728 /nfs/dbraw/zinc/39/57/28/208395728.db2.gz MBFDPKDUVMZYND-UHFFFAOYSA-N 0 2 392.839 2.549 1 0 GFAFLN COC(=O)C1(n2c(O)cc(=O)n(CCc3cccc(Cl)c3)c2=O)CCCC1 ZINC000101678149 208395733 /nfs/dbraw/zinc/39/57/33/208395733.db2.gz MBFDPKDUVMZYND-UHFFFAOYSA-N 0 2 392.839 2.549 1 0 GFAFLN CC[NH+](CC)CC(C)(C)COC(=O)[C@@H](CO[P@@](=O)([O-])O)c1ccccc1 ZINC000084759258 208097684 /nfs/dbraw/zinc/09/76/84/208097684.db2.gz RECALSCYZBPOIH-INIZCTEOSA-N 0 2 387.413 2.791 1 0 in-man GFAFLN CC[NH+](CC)CC(C)(C)COC(=O)[C@@H](CO[P@](=O)([O-])O)c1ccccc1 ZINC000084759258 208097690 /nfs/dbraw/zinc/09/76/90/208097690.db2.gz RECALSCYZBPOIH-INIZCTEOSA-N 0 2 387.413 2.791 1 0 in-man GFAFLN CCn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2cccnc21 ZINC000026825991 207318840 /nfs/dbraw/zinc/31/88/40/207318840.db2.gz QOLDCLWHRORCOV-OAHLLOKOSA-N 0 2 382.445 2.924 1 0 GFAFLN Cc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])c[nH+]1 ZINC000013832785 210094018 /nfs/dbraw/zinc/09/40/18/210094018.db2.gz NDONVZRMRPKHSV-UHFFFAOYSA-N 0 2 387.403 2.942 1 0 GFAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)Cc1ccccc1 ZINC000013446648 210060163 /nfs/dbraw/zinc/06/01/63/210060163.db2.gz JSRPPNHORAJQLL-FQEVSTJZSA-N 0 2 375.428 2.512 1 0 GFAFLN C[N@H+]1[C@@H]2CC[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c1F)C2 ZINC000013650297 210076177 /nfs/dbraw/zinc/07/61/77/210076177.db2.gz KXZOFYFZUVMFSQ-TXEJJXNPSA-N 0 2 389.402 2.596 1 0 GFAFLN C[N@@H+]1[C@@H]2CC[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c1F)C2 ZINC000013650297 210076183 /nfs/dbraw/zinc/07/61/83/210076183.db2.gz KXZOFYFZUVMFSQ-TXEJJXNPSA-N 0 2 389.402 2.596 1 0 GFAFLN O=C(NCc1ccco1)C1C(=O)Nc2ccccc2C(=O)N1C1CCCCC1 ZINC000169302864 211633716 /nfs/dbraw/zinc/63/37/16/211633716.db2.gz ACXNWTBYDQPFGM-SFHVURJKSA-N 0 2 381.432 2.692 3 0 GFAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)/C=C/c1ccccc1 ZINC000013446666 210060675 /nfs/dbraw/zinc/06/06/75/210060675.db2.gz OREDEVGIJKLWAO-VIOKTNGOSA-N 0 2 387.439 2.983 1 0 GFAFLN CC(C)(C)N1C(=O)c2ccccc2NC(=O)C1C(=O)NCCc1ccccc1 ZINC000095599437 222358537 /nfs/dbraw/zinc/35/85/37/222358537.db2.gz XPODACXNJJUUIQ-GOSISDBHSA-N 0 2 379.460 2.607 3 0 GFAFLN O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)[C@@H](CC2CCCCC2)CN1 ZINC000028894214 221685766 /nfs/dbraw/zinc/68/57/66/221685766.db2.gz LOUIINLOMUCLNF-AWEZNQCLSA-N 0 2 398.912 2.574 1 0 GFAFLN CCS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1 ZINC000095601141 222358399 /nfs/dbraw/zinc/35/83/99/222358399.db2.gz PPIGJGJEMYVMQS-UHFFFAOYSA-N 0 2 390.486 2.941 1 0 GFAFLN CCS(=O)(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)[nH]1 ZINC000095601141 222358401 /nfs/dbraw/zinc/35/84/01/222358401.db2.gz PPIGJGJEMYVMQS-UHFFFAOYSA-N 0 2 390.486 2.941 1 0 GFAFLN O=C([O-])[C@@H]1Cc2cccc([nH+]2)NC/C=C\COc2ccc(Cl)c(c2)C(=O)N1 ZINC000169313413 222533452 /nfs/dbraw/zinc/53/34/52/222533452.db2.gz NNZXXIHLUGBLFO-AIMAZDRCSA-N 0 2 387.823 2.521 1 0 GFAFLN CN1C(=O)N[C@@H](c2cccnc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004140268 204029277 /nfs/dbraw/zinc/02/92/77/204029277.db2.gz FOMXGRXQNHKVHM-XUJVJEKNSA-N 0 2 385.367 2.589 1 0 GFAFLN Nc1ccc(-c2ccc(Cn3cc(C(=O)[O-])c(=O)c4c3CCC[C@@H]4O)cc2)c[nH+]1 ZINC000049115665 205127375 /nfs/dbraw/zinc/12/73/75/205127375.db2.gz IUBBNLSAUVQIOG-SFHVURJKSA-N 0 2 391.427 2.609 1 0 GFAFLN O=C([O-])[C@H]1CC[N@H+](Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 ZINC000084669824 205397560 /nfs/dbraw/zinc/39/75/60/205397560.db2.gz XQEZXMGUDOPHOF-QMMMGPOBSA-N 0 2 392.209 2.751 1 0 GFAFLN O=C([O-])[C@H]1CC[N@@H+](Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 ZINC000084669824 205397564 /nfs/dbraw/zinc/39/75/64/205397564.db2.gz XQEZXMGUDOPHOF-QMMMGPOBSA-N 0 2 392.209 2.751 1 0 GFAFLN CCOC(=O)c1c2ccccc2sc1NC(=O)C[C@@H]1SC(=O)NC1=O ZINC000045261220 205094722 /nfs/dbraw/zinc/09/47/22/205094722.db2.gz OUWJBKAUOWOZND-JTQLQIEISA-N 0 2 378.431 2.758 1 0 GFAFLN CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3F)cc21 ZINC000015781461 204577766 /nfs/dbraw/zinc/57/77/66/204577766.db2.gz OLYQHGIQYQKEEW-UHFFFAOYSA-N 0 2 398.481 2.729 1 0 GFAFLN O=C(O)c1cn(Cc2ccc(-c3cccnc3)nn2)c2c(F)cccc2c1=O ZINC000045367885 205095173 /nfs/dbraw/zinc/09/51/73/205095173.db2.gz RPLHCHCFCPUUHQ-UHFFFAOYSA-N 0 2 376.347 2.739 1 0 GFAFLN COc1ccccc1N1CCN(c2ccc3c(c2)n(C)cc(C(=O)O)c3=O)CC1 ZINC000028457596 207342908 /nfs/dbraw/zinc/34/29/08/207342908.db2.gz CLBGWXFDJITOAE-UHFFFAOYSA-N 0 2 393.443 2.572 1 0 GFAFLN C[NH+]1CCN(c2cc3c(c(=O)c(C(=O)[O-])cn3C3CC3)c(Cl)c2F)CC1 ZINC000026946649 207321523 /nfs/dbraw/zinc/32/15/23/207321523.db2.gz FTWQUUSTDCEDCA-UHFFFAOYSA-N 0 2 379.819 2.579 1 0 GFAFLN COc1c(N2C[C@@H](C)O[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000029123141 207355469 /nfs/dbraw/zinc/35/54/69/207355469.db2.gz LAKKYQZZALPWFA-GHMZBOCLSA-N 0 2 390.411 2.796 1 0 GFAFLN Cc1ccc(N2CCc3c(NS(=O)(=O)c4ccccc4)[nH]nc3C2=O)cc1 ZINC000096916179 136187751 /nfs/dbraw/zinc/18/77/51/136187751.db2.gz MZTBHIKNZRLUGD-UHFFFAOYSA-N 0 2 382.445 2.722 1 0 GFAFLN CC[C@@]1(N2C(=O)c3ccccc3C2=O)C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000021986446 207245538 /nfs/dbraw/zinc/24/55/38/207245538.db2.gz MLZNVUPGZYJLKW-HXUWFJFHSA-N 0 2 377.356 2.555 1 0 GFAFLN CS(=O)(=O)Nc1ccccc1S(=O)(=O)Nc1cccc2c(Cl)c[nH]c21 ZINC000027213967 207323511 /nfs/dbraw/zinc/32/35/11/207323511.db2.gz LPTNTAAXZTVFRG-UHFFFAOYSA-N 0 2 399.881 2.994 1 0 GFAFLN CC1=CC(=O)N(N=c2nc(-c3cccs3)c(C(=O)OC(C)(C)C)c[nH]2)C1=O ZINC000013818230 207000482 /nfs/dbraw/zinc/00/04/82/207000482.db2.gz ZRSLONPGMQLGIL-UHFFFAOYSA-N 0 2 386.433 2.802 1 0 GFAFLN O=C([O-])[C@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1C(=O)Nc1ccccc1 ZINC000095555991 211276422 /nfs/dbraw/zinc/27/64/22/211276422.db2.gz MTOPWASOGKNAQK-GOSISDBHSA-N 0 2 376.416 2.975 1 0 GFAFLN COc1ccc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc1O ZINC000015271767 209192133 /nfs/dbraw/zinc/19/21/33/209192133.db2.gz HUCUBQBJTIMKKN-UHFFFAOYSA-N 0 2 390.344 2.611 1 0 GFAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)Nc1ccccc1 ZINC000013446592 210061002 /nfs/dbraw/zinc/06/10/02/210061002.db2.gz PMKVUAMGQRYBBI-LJQANCHMSA-N 0 2 376.416 2.975 1 0 GFAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4cccc[nH+]4)CC3)ccc2c1=O ZINC000064528380 136156918 /nfs/dbraw/zinc/15/69/18/136156918.db2.gz MBTIAATXMJKWFA-UHFFFAOYSA-N 0 2 390.443 2.756 1 0 GFAFLN Cc1ccc(S(=O)(=O)n2c(=O)cc(O)n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000102076231 136189843 /nfs/dbraw/zinc/18/98/43/136189843.db2.gz KQFULCPXYMTDBF-UHFFFAOYSA-N 0 2 392.820 2.723 1 0 GFAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)NCc1ccccc1 ZINC000013446601 221269047 /nfs/dbraw/zinc/26/90/47/221269047.db2.gz KJJFMBTWERBWCG-FQEVSTJZSA-N 0 2 390.443 2.653 1 0 GFAFLN CCCn1c2nc3n(c2c(=O)n(CCC)c1=O)CCCN3Cc1ccc(F)cc1 ZINC000028874006 221685320 /nfs/dbraw/zinc/68/53/20/221685320.db2.gz QKIXAJBHGXMSDH-UHFFFAOYSA-N 0 2 399.470 2.729 1 0 GFAFLN Cc1cc(C)c(S(=O)(=O)Nc2nc(NCCO)nc3ccccc32)c(C)c1 ZINC000095872234 222361066 /nfs/dbraw/zinc/36/10/66/222361066.db2.gz KZVJBMKZVGBTEA-UHFFFAOYSA-N 0 2 386.477 2.760 1 0 GFAFLN O=C([O-])[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1C(=O)/C=C/c1ccccc1 ZINC000013446718 221269230 /nfs/dbraw/zinc/26/92/30/221269230.db2.gz UVMYFKQUJSEVSG-SGWGQVFISA-N 0 2 387.439 2.983 1 0 GFAFLN O=C([O-])c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)cc(-c2ccccc2)c1 ZINC000013807594 221290259 /nfs/dbraw/zinc/29/02/59/221290259.db2.gz JXLHDKZZPKZBDM-GOSISDBHSA-N 0 2 376.416 2.978 1 0 GFAFLN CN(C(=O)N1Cc2[nH+]cn(Cc3ccccc3)c2C[C@@H]1C(=O)[O-])c1ccccc1 ZINC000013446595 221269264 /nfs/dbraw/zinc/26/92/64/221269264.db2.gz HGJKEJZBOHKPJH-HXUWFJFHSA-N 0 2 390.443 2.999 1 0 GFAFLN O=C([O-])[C@@H]1CC[N@H+](Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 ZINC000084669825 222319788 /nfs/dbraw/zinc/31/97/88/222319788.db2.gz XQEZXMGUDOPHOF-MRVPVSSYSA-N 0 2 392.209 2.751 1 0 GFAFLN O=C([O-])[C@@H]1CC[N@@H+](Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 ZINC000084669825 222319793 /nfs/dbraw/zinc/31/97/93/222319793.db2.gz XQEZXMGUDOPHOF-MRVPVSSYSA-N 0 2 392.209 2.751 1 0 GFAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)/C=C/c1ccccc1 ZINC000013446669 221269422 /nfs/dbraw/zinc/26/94/22/221269422.db2.gz OREDEVGIJKLWAO-RJRNSMGGSA-N 0 2 387.439 2.983 1 0 GFAFLN CC[NH+](CC)CC(C)(C)COC(=O)[C@H](CO[P@@](=O)([O-])O)c1ccccc1 ZINC000084759259 222321227 /nfs/dbraw/zinc/32/12/27/222321227.db2.gz RECALSCYZBPOIH-MRXNPFEDSA-N 0 2 387.413 2.791 1 0 in-man GFAFLN CC[NH+](CC)CC(C)(C)COC(=O)[C@H](CO[P@](=O)([O-])O)c1ccccc1 ZINC000084759259 222321231 /nfs/dbraw/zinc/32/12/31/222321231.db2.gz RECALSCYZBPOIH-MRXNPFEDSA-N 0 2 387.413 2.791 1 0 in-man GFAFLN O=C(NCc1ccco1)C1C(=O)Nc2ccccc2C(=O)N1C1CCCCC1 ZINC000169302863 222532923 /nfs/dbraw/zinc/53/29/23/222532923.db2.gz ACXNWTBYDQPFGM-GOSISDBHSA-N 0 2 381.432 2.692 3 0 GFAFLN