smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2[O-] ZINC000014587000 291603400 /nfs/dbraw/zinc/60/34/00/291603400.db2.gz CUIZSIJMLPQKRE-UHFFFAOYSA-N -1 0 454.478 5.912 1 10 biogenic,in-vitro JKCFRM Cc1c(O)c(O)cc2c1C[C@H]1O[C@@]13[C@@]2(C)CC[C@@]1(C)[C@H]2C[C@](C)(C(=O)[O-])CC[C@]2(C)CC[C@]31C ZINC000004165639 560197204 /nfs/dbraw/zinc/19/72/04/560197204.db2.gz PLXMKOYILCBYGS-OIUNZJGJSA-N -1 0 468.634 5.855 1 10 in-vitro JKCFRM CC(C)c1cc2c(c(O)c1O)C1=CCC[C@](C)(COC(=O)c3ccc(O)c(O)c3)[C@@]1(C)C=C2 ZINC000013299300 560213846 /nfs/dbraw/zinc/21/38/46/560213846.db2.gz VIWAYXHMGDZRSR-SXOMAYOGSA-N -1 0 450.531 5.706 1 10 biogenic,in-vitro JKCFRM CC(C)=CCC/C(C)=C/Cc1c(=O)cc(O)c2c(O)c3c(CC=C(C)C)cc([O-])c(O)c3oc1-2 ZINC000014829676 560227119 /nfs/dbraw/zinc/22/71/19/560227119.db2.gz QAOGQIBMQCOARS-LICLKQGHSA-N -1 0 464.558 6.513 1 10 biogenic,in-vitro JKCFRM O=S(=O)([N-]c1ccc(O)c(-c2c(O)ccc3ccccc32)c1)c1cc(Cl)ccc1Cl ZINC000001213187 562919833 /nfs/dbraw/zinc/91/98/33/562919833.db2.gz KDKVLAFZMJRTEA-UHFFFAOYSA-N -1 0 460.338 6.026 1 10 in-vitro JKCFRM Cc1ccc(C)n1-c1ccccc1[C@H]1C=Cn2c(=O)[n-]nc3c(OC(C)C)c(OC(C)C)c(=O)c1c2-3 ZINC000001650072 562922390 /nfs/dbraw/zinc/92/23/90/562922390.db2.gz PNFHIVLFAPPWPH-HXUWFJFHSA-N -1 0 486.572 5.047 1 10 JKCFRM CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)[O-])c3)C2=O)cc1 ZINC000008425400 562939133 /nfs/dbraw/zinc/93/91/33/562939133.db2.gz ZMPNXHSQFOZINM-ZHZULCJRSA-N -1 0 473.912 5.686 3 10 JKCFRM CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)nc1 ZINC000012358058 562959518 /nfs/dbraw/zinc/95/95/18/562959518.db2.gz LTQRPVFZQDTKGR-LJAQVGFWSA-N -1 0 494.591 5.604 1 10 JKCFRM O=C([O-])[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000012358056 562959524 /nfs/dbraw/zinc/95/95/24/562959524.db2.gz QNBBONUOVHBLSG-MHZLTWQESA-N -1 0 451.522 5.604 1 10 JKCFRM CCCC[C@@H](CC)CNc1ccc(C(=O)c2nc(C(=O)[O-])cc3cc(O)c(O)cc32)cc1F ZINC000013490170 562969162 /nfs/dbraw/zinc/96/91/62/562969162.db2.gz CEEWMBRFNDYWMI-CQSZACIVSA-N -1 0 454.498 5.343 1 10 JKCFRM O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3cccc(Cl)c3)c(F)c2)n1 ZINC000013490164 562969171 /nfs/dbraw/zinc/96/91/71/562969171.db2.gz YMYDSFPBWAVJDI-UHFFFAOYSA-N -1 0 453.809 5.160 1 10 JKCFRM CC1(C)[C@H]2C[C@@H]1C[C@H](C/C=C\CCCC(=O)[O-])[C@H]2NC(=O)c1ccc(/N=N/c2ccccc2)cc1 ZINC000013521392 562970968 /nfs/dbraw/zinc/97/09/68/562970968.db2.gz RFRHNFFCIHBRMR-MOIXHWQTSA-N -1 0 473.617 7.084 1 10 JKCFRM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000013553373 562973369 /nfs/dbraw/zinc/97/33/69/562973369.db2.gz OTDXWTORNPMHHR-FMNCTDSISA-N -1 0 469.582 5.006 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC(C)C)[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000013732477 562985396 /nfs/dbraw/zinc/98/53/96/562985396.db2.gz NTURMOAHSWNKGC-HHHXNRCGSA-N -1 0 470.617 5.947 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC(C)C)[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000013732480 562985400 /nfs/dbraw/zinc/98/54/00/562985400.db2.gz NTURMOAHSWNKGC-MHZLTWQESA-N -1 0 470.617 5.947 1 10 JKCFRM CCCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1)[C@H](C(=O)[O-])c1ccccc1 ZINC000013732468 562985412 /nfs/dbraw/zinc/98/54/12/562985412.db2.gz IBOMUNBFESSIAD-SANMLTNESA-N -1 0 456.590 5.701 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(C)[C@@H](C(=O)[O-])c2cc(F)ccc2F)cc1 ZINC000013732538 562985440 /nfs/dbraw/zinc/98/54/40/562985440.db2.gz YRGPNLQAYCXLSM-XMMPIXPASA-N -1 0 464.516 5.199 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N([C@@H](C(=O)[O-])c2ccccc2)[C@@H](C)CC)cc1 ZINC000013732486 562985455 /nfs/dbraw/zinc/98/54/55/562985455.db2.gz HQGWRSPBVAUTID-KDYSTLNUSA-N -1 0 470.617 6.090 1 10 JKCFRM CCc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1 ZINC000013782246 562992391 /nfs/dbraw/zinc/99/23/91/562992391.db2.gz ZWXJREAJFOWGEZ-LJAQVGFWSA-N -1 0 479.576 6.167 1 10 JKCFRM CC(C)c1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1 ZINC000013782243 562992394 /nfs/dbraw/zinc/99/23/94/562992394.db2.gz GFHIYBVKWGIEDC-PMERELPUSA-N -1 0 493.603 6.728 1 10 JKCFRM O=C([O-])[C@H](Cc1ccc(OCCc2ccccn2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782254 562992423 /nfs/dbraw/zinc/99/24/23/562992423.db2.gz DQRYEVIVZNJERV-MHZLTWQESA-N -1 0 466.537 5.042 1 10 JKCFRM Cc1cccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)c1 ZINC000013782247 562992432 /nfs/dbraw/zinc/99/24/32/562992432.db2.gz LKNPQTJUMDVBTC-NDEPHWFRSA-N -1 0 465.549 5.913 1 10 JKCFRM O=C([O-])[C@H](Cc1ccc(OCCc2cccc(F)c2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782252 562992437 /nfs/dbraw/zinc/99/24/37/562992437.db2.gz HBQGDOHABDMEFU-NDEPHWFRSA-N -1 0 483.539 5.786 1 10 JKCFRM O=C([O-])[C@H](Cc1ccc(OCCOCc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782272 562992529 /nfs/dbraw/zinc/99/25/29/562992529.db2.gz ZVHJINDKBGIFQQ-LJAQVGFWSA-N -1 0 495.575 5.621 1 10 JKCFRM CCOc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1 ZINC000013782275 562992542 /nfs/dbraw/zinc/99/25/42/562992542.db2.gz XIIQFWGGOJMOLG-LJAQVGFWSA-N -1 0 495.575 6.003 1 10 JKCFRM O=C([O-])[C@H](Cc1ccc(OCCCc2ccncc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782261 562992548 /nfs/dbraw/zinc/99/25/48/562992548.db2.gz MTLJHRMAGRMDSH-NDEPHWFRSA-N -1 0 480.564 5.432 1 10 JKCFRM O=C([O-])c1ccccc1-c1cccc(C(=O)Nc2ccc(CCc3ccc(O)c(O)c3)cc2)c1O ZINC000028091412 563055676 /nfs/dbraw/zinc/05/56/76/563055676.db2.gz YXLCZJBHYSUHHY-UHFFFAOYSA-N -1 0 469.493 5.206 1 10 JKCFRM O=c1c(Cc2ccc(Cl)cc2Cl)c([O-])n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000028477337 563066066 /nfs/dbraw/zinc/06/60/66/563066066.db2.gz NADXXHROOJFSDL-UHFFFAOYSA-N -1 0 480.178 6.454 1 10 JKCFRM O=c1c(CCSCc2ccccc2)c([O-])n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000028520907 563066320 /nfs/dbraw/zinc/06/63/20/563066320.db2.gz YMTWBADQTPTCKF-UHFFFAOYSA-N -1 0 471.409 6.228 1 10 JKCFRM O=C(CCCc1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(F)cc1 ZINC000028521053 563066346 /nfs/dbraw/zinc/06/63/46/563066346.db2.gz GMTWYXIIAOLTTJ-UHFFFAOYSA-N -1 0 485.342 6.097 1 10 JKCFRM Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1cc(N)c(C)c(C(=O)[O-])c1 ZINC000028707713 563075692 /nfs/dbraw/zinc/07/56/92/563075692.db2.gz RAVPUNLVOBWPBJ-UHFFFAOYSA-N -1 0 480.486 6.639 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)[O-])ccc1F ZINC000028818957 563080308 /nfs/dbraw/zinc/08/03/08/563080308.db2.gz UDYQWYBPZKMONG-UHFFFAOYSA-N -1 0 471.862 6.801 1 10 JKCFRM CC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1 ZINC000028819033 563080394 /nfs/dbraw/zinc/08/03/94/563080394.db2.gz STRIVCZQEHZQMW-UHFFFAOYSA-N -1 0 474.944 6.342 1 10 JKCFRM CSc1cc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1 ZINC000034209848 563112522 /nfs/dbraw/zinc/11/25/22/563112522.db2.gz HXHMYYGSMXXGJS-UHFFFAOYSA-N -1 0 475.035 5.786 1 10 JKCFRM O=C([O-])Cc1ccc(-c2ccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)cc2)s1 ZINC000036080017 563121936 /nfs/dbraw/zinc/12/19/36/563121936.db2.gz SERRSGRGANILJR-UHFFFAOYSA-N -1 0 461.495 5.078 1 10 JKCFRM O=C([O-])Cc1ccc(-c2cccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)c2)s1 ZINC000036242758 563124921 /nfs/dbraw/zinc/12/49/21/563124921.db2.gz GKJTVNPDAWUFJJ-UHFFFAOYSA-N -1 0 461.495 5.078 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2F)n1-c1cccc(C(=O)[O-])c1 ZINC000038943271 563135899 /nfs/dbraw/zinc/13/58/99/563135899.db2.gz SDKMTPJANDIRSE-UHFFFAOYSA-N -1 0 480.333 6.632 1 10 JKCFRM O=C([O-])c1ccc(/C=C2\SC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1 ZINC000040406584 563140211 /nfs/dbraw/zinc/14/02/11/563140211.db2.gz YEYBZZKVFPGXIA-RZNTYIFUSA-N -1 0 477.407 5.828 1 10 JKCFRM Cc1c(Cl)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040565797 563145674 /nfs/dbraw/zinc/14/56/74/563145674.db2.gz YNKLASHGQGAJJL-UHFFFAOYSA-N -1 0 452.337 7.037 1 10 JKCFRM O=c1c2ccc([O-])cc2oc(-c2ccc(O)cc2)c1Cc1cccc(-c2ccc(O)c(O)c2)c1 ZINC000040953920 563160341 /nfs/dbraw/zinc/16/03/41/563160341.db2.gz SGPKRPYZTYSRBC-UHFFFAOYSA-N -1 0 452.462 5.540 1 10 JKCFRM Nc1c(S(=O)(=O)[O-])cc(Nc2cc3ccccc3c3ccccc23)c2c1C(=O)c1ccccc1C2=O ZINC000045357340 563192627 /nfs/dbraw/zinc/19/26/27/563192627.db2.gz YXDKXNKHAJLPIC-UHFFFAOYSA-N -1 0 494.528 5.341 1 10 JKCFRM O=c1cc(CSc2nnc(-c3ccncc3)o2)[n-]n1-c1c2ccccc2nc2ccc(Cl)cc21 ZINC000049067924 563200888 /nfs/dbraw/zinc/20/08/88/563200888.db2.gz DGBJBTKTTBCTBS-UHFFFAOYSA-N -1 0 486.944 5.371 1 10 JKCFRM Cc1c(O)c(O)cc2c1C[C@H]1O[C@@]13[C@@]2(C)CC[C@@]1(C)[C@@H]2C[C@](C)(C(=O)[O-])CC[C@]2(C)CC[C@]31C ZINC000004165625 560197208 /nfs/dbraw/zinc/19/72/08/560197208.db2.gz PLXMKOYILCBYGS-NTTPLDFNSA-N -1 0 468.634 5.855 1 10 in-vitro JKCFRM O=C1/C(=C/c2ccccc2[S-])N=C(c2ccccc2)N1c1nc2c(cc(Cl)cc2Cl)s1 ZINC000006019466 562936438 /nfs/dbraw/zinc/93/64/38/562936438.db2.gz UOKWSWLSESHUQD-YVLHZVERSA-N -1 0 482.417 6.726 1 10 JKCFRM Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@@]3(C)CC[C@@]12C ZINC000008830689 562955151 /nfs/dbraw/zinc/95/51/51/562955151.db2.gz WZAUFGYINZYCKH-UVGAOOCASA-N -1 0 452.635 6.644 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@H](C(=O)[O-])c2cc(F)ccc2F)cc1 ZINC000013732558 562985398 /nfs/dbraw/zinc/98/53/98/562985398.db2.gz DILMHWCAAVRXSR-VWLOTQADSA-N -1 0 478.543 5.589 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@@H](C(=O)[O-])c2cccc(C)c2)cc1 ZINC000013732550 562985414 /nfs/dbraw/zinc/98/54/14/562985414.db2.gz RCPRMUNQEOBEOY-AREMUKBSSA-N -1 0 456.590 5.619 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@H](C(=O)[O-])c2ccccc2)c(C)c1 ZINC000013732511 562985415 /nfs/dbraw/zinc/98/54/15/562985415.db2.gz QDBQENPGIAWQQM-SANMLTNESA-N -1 0 456.590 5.619 1 10 JKCFRM CCCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1C)[C@H](C(=O)[O-])c1ccccc1 ZINC000013732523 562985434 /nfs/dbraw/zinc/98/54/34/562985434.db2.gz AXZWSJDQELCLKP-MHZLTWQESA-N -1 0 470.617 6.010 1 10 JKCFRM O=C([O-])[C@H](Cc1ccc(OCCc2ccc(Cl)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782250 562992393 /nfs/dbraw/zinc/99/23/93/562992393.db2.gz VZQRFGZHAASEKW-NDEPHWFRSA-N -1 0 499.994 6.300 1 10 JKCFRM O=C([O-])[C@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1 ZINC000013782244 562992416 /nfs/dbraw/zinc/99/24/16/562992416.db2.gz NDFUQIJCBHKFET-MHZLTWQESA-N -1 0 485.967 6.258 1 10 JKCFRM C[C@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)Cc1ccccc1 ZINC000013782265 562992516 /nfs/dbraw/zinc/99/25/16/562992516.db2.gz OTCJCDRKVACGTC-JHOBJCJYSA-N -1 0 493.603 6.283 1 10 JKCFRM O=c1c(Cc2cccc(C(F)(F)F)c2)c([O-])n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000028521071 563066351 /nfs/dbraw/zinc/06/63/51/563066351.db2.gz OBYFNBGQXLBDCA-UHFFFAOYSA-N -1 0 479.285 6.166 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(N)c(C)c(C(=O)[O-])c1 ZINC000028707711 563075703 /nfs/dbraw/zinc/07/57/03/563075703.db2.gz MBSGOVKXHJOQBM-UHFFFAOYSA-N -1 0 491.385 6.383 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)[O-])ccc1Cl ZINC000028818972 563080270 /nfs/dbraw/zinc/08/02/70/563080270.db2.gz YMZFTGODPRCRHJ-UHFFFAOYSA-N -1 0 488.317 7.315 1 10 JKCFRM Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1cc(C(=O)[O-])ccc1F ZINC000028818966 563080321 /nfs/dbraw/zinc/08/03/21/563080321.db2.gz OSFSJAGHPCSIGQ-UHFFFAOYSA-N -1 0 469.434 6.888 1 10 JKCFRM COc1c([O-])c2c(O)cc(-c3ccccc3)oc-2c(CN(c2ccccc2)c2ccccc2)c1=O ZINC000029127608 563095767 /nfs/dbraw/zinc/09/57/67/563095767.db2.gz IQTKEJQRIZZCPA-UHFFFAOYSA-N -1 0 465.505 6.218 1 10 JKCFRM O=C([O-])c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3)ccc2C(F)(F)F)c1 ZINC000040565396 563145574 /nfs/dbraw/zinc/14/55/74/563145574.db2.gz ICHVAUAKAIUONA-UHFFFAOYSA-N -1 0 489.852 7.233 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2C)n1-c1cccc(C(=O)[O-])c1 ZINC000040565402 563145579 /nfs/dbraw/zinc/14/55/79/563145579.db2.gz VDMWIBFYFUKLAT-UHFFFAOYSA-N -1 0 476.370 6.801 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040566835 563145833 /nfs/dbraw/zinc/14/58/33/563145833.db2.gz FWTNZBPYDXKZTN-UHFFFAOYSA-N -1 0 496.788 7.146 1 10 JKCFRM Cc1ccc(-c2cc(-c3ccccc3)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040762391 563147810 /nfs/dbraw/zinc/14/78/10/563147810.db2.gz FKPPHUTZSHDBHA-UHFFFAOYSA-N -1 0 459.545 7.397 1 10 JKCFRM Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3cc4ccccc4cc32)c2c1C(=O)c1ccccc1C2=O ZINC000045356830 563192539 /nfs/dbraw/zinc/19/25/39/563192539.db2.gz QPXFQEVLMRKUIP-UHFFFAOYSA-N -1 0 494.528 5.341 1 10 JKCFRM CC(C)(Oc1ccc([C@@H](/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)[O-] ZINC000049792895 563203916 /nfs/dbraw/zinc/20/39/16/563203916.db2.gz ZYVJLSOPEYAJSE-WHEOYJBGSA-N -1 0 498.879 6.272 1 10 JKCFRM COc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1C[C@@H]1C(C)=CCCC1(C)C ZINC000014825107 560226939 /nfs/dbraw/zinc/22/69/39/560226939.db2.gz DKEBDGCVXCFMIM-QGZVFWFLSA-N -1 0 452.503 5.216 1 10 biogenic,in-vitro JKCFRM O=C([O-])c1ccc(CN(Cc2cccc(F)c2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 ZINC000001537186 562920676 /nfs/dbraw/zinc/92/06/76/562920676.db2.gz KRCUWCAUDKTMPB-UHFFFAOYSA-N -1 0 492.550 6.858 1 10 JKCFRM CC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)CCCCC1 ZINC000012358057 562959544 /nfs/dbraw/zinc/95/95/44/562959544.db2.gz OBNKQBYKPKBWOW-MHZLTWQESA-N -1 0 471.597 6.375 1 10 JKCFRM Nc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)[O-])c3)c(-c3ccccc3)c2)cc1 ZINC000013471851 562965692 /nfs/dbraw/zinc/96/56/92/562965692.db2.gz VUEFSYMFLPPOHV-UHFFFAOYSA-N -1 0 474.564 6.158 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@@H](C(=O)[O-])c2cc(F)ccc2F)cc1 ZINC000013732555 562985417 /nfs/dbraw/zinc/98/54/17/562985417.db2.gz DILMHWCAAVRXSR-RUZDIDTESA-N -1 0 478.543 5.589 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC2CC2)[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000013732492 562985419 /nfs/dbraw/zinc/98/54/19/562985419.db2.gz FGABYXXTYUSGCF-MHZLTWQESA-N -1 0 468.601 5.701 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N([C@H](C)CC)[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000013732483 562985453 /nfs/dbraw/zinc/98/54/53/562985453.db2.gz HQGWRSPBVAUTID-JIPXPUAJSA-N -1 0 470.617 6.090 1 10 JKCFRM CCOP(=O)(OCC)[C@H](c1cc(Cl)cc(Cl)c1[O-])N1CCN(c2ccccn2)CC1 ZINC000026819012 563035527 /nfs/dbraw/zinc/03/55/27/563035527.db2.gz APPHRMVEPJKIDI-HXUWFJFHSA-N -1 0 474.325 5.181 1 10 JKCFRM Cc1ccc(Cl)c(Nc2ccccc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1Cl ZINC000027764336 563051557 /nfs/dbraw/zinc/05/15/57/563051557.db2.gz RKZKRLNUQXXUOX-ZSOIEALJSA-N -1 0 453.372 5.331 1 10 JKCFRM O=C(Cc1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(F)cc1 ZINC000028476341 563065958 /nfs/dbraw/zinc/06/59/58/563065958.db2.gz MXBSXMTYLIFNSZ-UHFFFAOYSA-N -1 0 457.288 5.317 1 10 JKCFRM CC1(C)CCC(C)(C)c2cc(C(c3ccc4cc(C(=O)[O-])ccc4c3)=S3CCSCC3)ccc21 ZINC000028648313 563073547 /nfs/dbraw/zinc/07/35/47/563073547.db2.gz NYDDPYLNYPFEEI-UHFFFAOYSA-N -1 0 490.734 7.472 1 10 JKCFRM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S ZINC000028703341 563074977 /nfs/dbraw/zinc/07/49/77/563074977.db2.gz QTJIAQZRPGYFTN-JIARHERNSA-N -1 0 482.410 6.096 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)[O-])c1 ZINC000028707627 563075675 /nfs/dbraw/zinc/07/56/75/563075675.db2.gz MPTSXDAANZBELH-UHFFFAOYSA-N -1 0 498.323 6.771 1 10 JKCFRM Cc1ccc(-c2cc(C)ccc2OCc2ccc(F)cc2)n1-c1cc2ccccc2c(C(=O)[O-])c1 ZINC000028707756 563075787 /nfs/dbraw/zinc/07/57/87/563075787.db2.gz RCKQLSKWFIISAE-UHFFFAOYSA-N -1 0 465.524 7.331 1 10 JKCFRM COC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1 ZINC000028819059 563080388 /nfs/dbraw/zinc/08/03/88/563080388.db2.gz PFCPZEOOHAVZRC-UHFFFAOYSA-N -1 0 490.943 6.562 1 10 JKCFRM CC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1 ZINC000028819035 563080402 /nfs/dbraw/zinc/08/04/02/563080402.db2.gz DRGLQEMUQLOGMT-UHFFFAOYSA-N -1 0 492.934 6.481 1 10 JKCFRM CC(=O)Nc1cc(C(=O)[O-])cc(-n2c(C)ccc2-c2cc(F)ccc2OCc2ccc(F)cc2)c1 ZINC000028819031 563080429 /nfs/dbraw/zinc/08/04/29/563080429.db2.gz IDPLKFAYVYZHGL-UHFFFAOYSA-N -1 0 476.479 5.967 1 10 JKCFRM O=C([O-])Cc1ccc(-c2ccccc2NC(=O)c2ccccc2-c2cc(O)c(O)c(O)c2)s1 ZINC000035276405 563119883 /nfs/dbraw/zinc/11/98/83/563119883.db2.gz GLKXBGDPUGMPIC-UHFFFAOYSA-N -1 0 461.495 5.078 1 10 JKCFRM Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000035820750 563120469 /nfs/dbraw/zinc/12/04/69/563120469.db2.gz WWNZEBNZUMPJOU-FHAGJXEFSA-N -1 0 495.000 5.974 3 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N([C@@H](C)CC)[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000036176237 563123198 /nfs/dbraw/zinc/12/31/98/563123198.db2.gz HQGWRSPBVAUTID-IDISGSTGSA-N -1 0 470.617 6.090 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(C)cc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040565886 563145643 /nfs/dbraw/zinc/14/56/43/563145643.db2.gz WJACSLBGEGHLDU-UHFFFAOYSA-N -1 0 476.370 6.801 1 10 JKCFRM O=C(CCCc1ncc(C(F)(F)F)cc1Cl)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000043202577 563168569 /nfs/dbraw/zinc/16/85/69/563168569.db2.gz JNMUCKVGXHVNOV-UHFFFAOYSA-N -1 0 483.701 5.379 1 10 JKCFRM O=C([O-])c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cnc1Cl ZINC000045287804 563184299 /nfs/dbraw/zinc/18/42/99/563184299.db2.gz CLYFTICOIPFDBD-WQRHYEAKSA-N -1 0 470.959 5.137 1 10 JKCFRM COc1ccc([C@H]2CC(c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccccc2)cc1 ZINC000045289944 563184740 /nfs/dbraw/zinc/18/47/40/563184740.db2.gz BDWUSBKVJNXKAQ-HHHXNRCGSA-N -1 0 488.543 6.530 1 10 JKCFRM Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3cc4ccccc4cc3c2)c2c1C(=O)c1ccccc1C2=O ZINC000045391793 563195153 /nfs/dbraw/zinc/19/51/53/563195153.db2.gz JXFRJOYKTCEJDG-UHFFFAOYSA-N -1 0 494.528 5.341 1 10 in-vivo JKCFRM COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccccc4[S-])N=C3c3ccccc3)nc21 ZINC000006019448 562936484 /nfs/dbraw/zinc/93/64/84/562936484.db2.gz DKGBEGYARDQXRR-VKAVYKQESA-N -1 0 473.579 5.437 1 10 JKCFRM Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@](C)(C(=O)[O-])CC[C@@]3(C)CC[C@@]12C ZINC000008830690 562955143 /nfs/dbraw/zinc/95/51/43/562955143.db2.gz WZAUFGYINZYCKH-VWZGVSDNSA-N -1 0 452.635 6.644 1 10 JKCFRM O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)c(F)c2)n1 ZINC000013490166 562969152 /nfs/dbraw/zinc/96/91/52/562969152.db2.gz UKCQEPFLAAGRPD-UHFFFAOYSA-N -1 0 488.254 5.813 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(C)[C@H](C(=O)[O-])c2cc(F)ccc2F)cc1 ZINC000013732541 562985447 /nfs/dbraw/zinc/98/54/47/562985447.db2.gz YRGPNLQAYCXLSM-DEOSSOPVSA-N -1 0 464.516 5.199 1 10 JKCFRM CCCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1C)[C@@H](C(=O)[O-])c1ccccc1 ZINC000013732520 562985449 /nfs/dbraw/zinc/98/54/49/562985449.db2.gz AXZWSJDQELCLKP-HHHXNRCGSA-N -1 0 470.617 6.010 1 10 JKCFRM Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000013782255 562992427 /nfs/dbraw/zinc/99/24/27/562992427.db2.gz RLEAWABYZLHNEG-VWLOTQADSA-N -1 0 486.593 5.412 1 10 JKCFRM C/C(=C\c1ccccc1)COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000013782284 562992487 /nfs/dbraw/zinc/99/24/87/562992487.db2.gz GCTMZTAMFFKOFD-CSFPYTDRSA-N -1 0 491.587 6.508 1 10 JKCFRM CO[C@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccc1 ZINC000013782258 562992490 /nfs/dbraw/zinc/99/24/90/562992490.db2.gz UBTJHPBPCAODLM-URLMMPGGSA-N -1 0 495.575 5.792 1 10 JKCFRM O=c1c(CCCCCc2ccccc2)c([O-])n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000028472114 563065514 /nfs/dbraw/zinc/06/55/14/563065514.db2.gz QBZJPHFDLWJYLM-UHFFFAOYSA-N -1 0 467.396 6.708 1 10 JKCFRM O=c1c(CCOCc2ccccc2)c([O-])n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000028520814 563066241 /nfs/dbraw/zinc/06/62/41/563066241.db2.gz CRHLZQOANCPAFQ-UHFFFAOYSA-N -1 0 455.341 5.511 1 10 JKCFRM Cc1ccc(-c2cc(F)ccc2OCc2ccc(F)cc2)n1-c1cc2ccccc2c(C(=O)[O-])c1 ZINC000028707758 563075772 /nfs/dbraw/zinc/07/57/72/563075772.db2.gz JDXKCPNYXSQZMJ-UHFFFAOYSA-N -1 0 469.487 7.161 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)[O-])ccc1Cl ZINC000028818970 563080341 /nfs/dbraw/zinc/08/03/41/563080341.db2.gz QRUAZMSCCZUKTQ-UHFFFAOYSA-N -1 0 470.327 7.176 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(Br)cc(C(=O)[O-])c1 ZINC000028819009 563080344 /nfs/dbraw/zinc/08/03/44/563080344.db2.gz UKVIVIFRDGRRMC-UHFFFAOYSA-N -1 0 496.788 7.146 1 10 JKCFRM Cc1c(-c2ccccc2)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040566096 563145754 /nfs/dbraw/zinc/14/57/54/563145754.db2.gz OFGOOYDFBDLIDV-UHFFFAOYSA-N -1 0 493.990 8.050 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2c(C)noc2C)n1-c1cccc(C(=O)[O-])c1 ZINC000040567086 563145946 /nfs/dbraw/zinc/14/59/46/563145946.db2.gz XMPFSYWXMHTLKA-UHFFFAOYSA-N -1 0 481.346 6.097 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2cccc(F)c2F)n1-c1cccc(C(=O)[O-])c1 ZINC000040762554 563147817 /nfs/dbraw/zinc/14/78/17/563147817.db2.gz HCENYVWIXJEKMQ-UHFFFAOYSA-N -1 0 498.323 6.771 1 10 JKCFRM CCc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040762952 563147918 /nfs/dbraw/zinc/14/79/18/563147918.db2.gz ZXWGJVLGBVNKBX-UHFFFAOYSA-N -1 0 476.370 6.746 1 10 JKCFRM O=c1c2ccc([O-])cc2oc(-c2ccc(O)cc2)c1Cc1ccc(-c2ccc(O)c(O)c2)cc1 ZINC000040956861 563161016 /nfs/dbraw/zinc/16/10/16/563161016.db2.gz RPVCRYUGYBZLQH-UHFFFAOYSA-N -1 0 452.462 5.540 1 10 JKCFRM O=C([O-])c1cccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)c1F ZINC000045291161 563184937 /nfs/dbraw/zinc/18/49/37/563184937.db2.gz CQRPWPDGHYTDDW-UYRXBGFRSA-N -1 0 453.516 5.228 1 10 JKCFRM O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccccc2F)N3)cc1 ZINC000013152859 555359081 /nfs/dbraw/zinc/35/90/81/555359081.db2.gz CTTOGPAAVKCXEG-XLNZFTOWSA-N -1 0 464.518 5.151 1 10 JKCFRM O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)c(F)c2)n1 ZINC000013490168 562969157 /nfs/dbraw/zinc/96/91/57/562969157.db2.gz NSJTUEVVDRYXHC-UHFFFAOYSA-N -1 0 495.462 6.174 1 10 JKCFRM O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)c(F)c2)n1 ZINC000013490167 562969191 /nfs/dbraw/zinc/96/91/91/562969191.db2.gz GUQWCVHSIGJLJE-UHFFFAOYSA-N -1 0 487.361 5.525 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC2CC2)[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000013732489 562985394 /nfs/dbraw/zinc/98/53/94/562985394.db2.gz FGABYXXTYUSGCF-HHHXNRCGSA-N -1 0 468.601 5.701 1 10 JKCFRM Cc1ccccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000013782248 562992401 /nfs/dbraw/zinc/99/24/01/562992401.db2.gz UVEDSGIRBNWXOO-NDEPHWFRSA-N -1 0 465.549 5.913 1 10 JKCFRM Cc1cccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)n1 ZINC000013782262 562992491 /nfs/dbraw/zinc/99/24/91/562992491.db2.gz TVAMZQXNBANJAA-LJAQVGFWSA-N -1 0 494.591 5.740 1 10 JKCFRM O=C([O-])c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O ZINC000027896236 563053008 /nfs/dbraw/zinc/05/30/08/563053008.db2.gz RHCXWKNSDUXCNX-UHFFFAOYSA-N -1 0 464.473 5.318 1 10 JKCFRM O=C1OC(=Cc2cc(C(F)(F)F)ccc2Cl)C([O-])=C1c1ccc(N2CCOCC2)c(F)c1 ZINC000028567816 563069874 /nfs/dbraw/zinc/06/98/74/563069874.db2.gz SLEMINBFDUIZIX-WQRHYEAKSA-N -1 0 469.818 5.202 1 10 JKCFRM Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1-c1cc(N)c(C)c(C(=O)[O-])c1 ZINC000028707717 563075631 /nfs/dbraw/zinc/07/56/31/563075631.db2.gz VJXHZDZHEPSJLA-UHFFFAOYSA-N -1 0 498.476 6.778 1 10 JKCFRM CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)SC1=S ZINC000028714327 563077632 /nfs/dbraw/zinc/07/76/32/563077632.db2.gz VOAXBLPJWRNYKU-KGEYNJJLSA-N -1 0 487.646 6.473 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(N)cc(C(=O)[O-])c1 ZINC000028819027 563080288 /nfs/dbraw/zinc/08/02/88/563080288.db2.gz OFERMMQWYSGBQC-UHFFFAOYSA-N -1 0 477.358 6.075 1 10 JKCFRM O=C([O-])c1cc2oc3c(cc(O)cc3Oc3ccc(-c4ccc(O)c(O)c4)cc3O)c2cc1O ZINC000028971724 563089719 /nfs/dbraw/zinc/08/97/19/563089719.db2.gz VRTKLDOVWDISRQ-UHFFFAOYSA-N -1 0 460.394 5.272 1 10 JKCFRM CCCCN(Cc1cc(Cl)cc(Cl)c1[O-])c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946703 563117515 /nfs/dbraw/zinc/11/75/15/563117515.db2.gz VBTYDVKMVDEHCS-UHFFFAOYSA-N -1 0 490.271 6.818 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N([C@H](C)CC)[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000036176240 563123291 /nfs/dbraw/zinc/12/32/91/563123291.db2.gz HQGWRSPBVAUTID-ZBLYBZFDSA-N -1 0 470.617 6.090 1 10 JKCFRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccnc(Cl)c2)cc1 ZINC000036412652 563130007 /nfs/dbraw/zinc/13/00/07/563130007.db2.gz HHIFURJBSOMROQ-UHFFFAOYSA-N -1 0 463.386 5.718 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2cc(F)ccc2F)n1-c1cccc(C(=O)[O-])c1 ZINC000040565476 563145587 /nfs/dbraw/zinc/14/55/87/563145587.db2.gz NBJRKAOGAPSTOC-UHFFFAOYSA-N -1 0 498.323 6.771 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2cccc(Cl)c2)n1-c1cccc(C(=O)[O-])c1 ZINC000040565780 563145657 /nfs/dbraw/zinc/14/56/57/563145657.db2.gz VLADTVUWBGOATR-UHFFFAOYSA-N -1 0 496.788 7.146 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCC2CCCCC2)n1-c1cccc(C(=O)[O-])c1 ZINC000040566057 563145729 /nfs/dbraw/zinc/14/57/29/563145729.db2.gz LWMJDBJFRNWGIA-UHFFFAOYSA-N -1 0 468.391 6.873 1 10 JKCFRM Cc1ccc(-c2cc(S(C)(=O)=O)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040567106 563145931 /nfs/dbraw/zinc/14/59/31/563145931.db2.gz DDKHGKUKBCOFNU-UHFFFAOYSA-N -1 0 461.539 5.133 1 10 JKCFRM COc1cccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)[O-])c2)c1 ZINC000040762317 563147836 /nfs/dbraw/zinc/14/78/36/563147836.db2.gz HOTFLEFSAIFBMG-UHFFFAOYSA-N -1 0 492.369 6.501 1 10 JKCFRM Cc1ccc(-c2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1-c1cccc(C(=O)[O-])c1 ZINC000040763248 563147977 /nfs/dbraw/zinc/14/79/77/563147977.db2.gz ZTBMJJPIKCBFCN-UHFFFAOYSA-N -1 0 457.492 7.129 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2Cl)n1-c1cccc(C(=O)[O-])c1 ZINC000040763976 563148057 /nfs/dbraw/zinc/14/80/57/563148057.db2.gz FMZFLCWUTOBQHB-UHFFFAOYSA-N -1 0 496.788 7.146 1 10 JKCFRM Cc1cc(C(F)(F)F)cnc1CCCC(=O)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000043202578 563168563 /nfs/dbraw/zinc/16/85/63/563168563.db2.gz DHYYLOKUACFMGS-UHFFFAOYSA-N -1 0 463.283 5.034 1 10 JKCFRM O=C([O-])c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)ccc1F ZINC000045284845 563183685 /nfs/dbraw/zinc/18/36/85/563183685.db2.gz SDAGTAUBDKRTPE-MOSHPQCFSA-N -1 0 453.516 5.228 1 10 JKCFRM CC(C)(Oc1ccc([C@H](/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)[O-] ZINC000049792894 563203945 /nfs/dbraw/zinc/20/39/45/563203945.db2.gz ZYVJLSOPEYAJSE-JMSHBIQUSA-N -1 0 498.879 6.272 1 10 JKCFRM O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2ccccc2F)N3)cc1 ZINC000013152861 555359152 /nfs/dbraw/zinc/35/91/52/555359152.db2.gz CTTOGPAAVKCXEG-JXQFQVJHSA-N -1 0 464.518 5.151 1 10 JKCFRM O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)c(F)c2)n1 ZINC000003815869 562928867 /nfs/dbraw/zinc/92/88/67/562928867.db2.gz OFFOWGBNSQMDSP-UHFFFAOYSA-N -1 0 488.254 5.813 1 10 JKCFRM O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(/N=N/c3ccccc3)cc2)[C@@H]2CC[C@H]1C2 ZINC000013521255 562970875 /nfs/dbraw/zinc/97/08/75/562970875.db2.gz BRIYUCWUDACJRB-SNQAVKKZSA-N -1 0 481.618 5.996 1 10 JKCFRM Cc1cc(/C=C2\SC(=S)N(CCCCCCCC(=O)[O-])C2=O)c(C)n1-c1ccccc1 ZINC000013586620 562976736 /nfs/dbraw/zinc/97/67/36/562976736.db2.gz SNPWWOXJWKEJGB-PGMHBOJBSA-N -1 0 456.633 5.721 1 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O=C([O-])c1ccc(OCC(=O)COc2ccc(SCCCCSc3nccs3)cc2)cc1 ZINC000027184883 563040871 /nfs/dbraw/zinc/04/08/71/563040871.db2.gz XXSNHBZNKCAGEH-UHFFFAOYSA-N -1 0 489.640 5.533 1 10 JKCFRM Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccccc1 ZINC000028644990 563073223 /nfs/dbraw/zinc/07/32/23/563073223.db2.gz NJHUISQZNDSXKM-QNGOZBTKSA-N -1 0 455.601 5.420 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1ccc(C)c(C(=O)[O-])c1 ZINC000028707663 563075660 /nfs/dbraw/zinc/07/56/60/563075660.db2.gz QFIKTTSVUQZPAH-UHFFFAOYSA-N -1 0 467.899 6.970 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(Cl)cc(C(=O)[O-])c1 ZINC000028819005 563080306 /nfs/dbraw/zinc/08/03/06/563080306.db2.gz XWEFTODBEOPIQW-UHFFFAOYSA-N -1 0 488.317 7.315 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)[O-])ccc1F ZINC000028818968 563080319 /nfs/dbraw/zinc/08/03/19/563080319.db2.gz XJYTWZYCMOBUAX-UHFFFAOYSA-N -1 0 498.323 6.771 1 10 JKCFRM O=C([O-])Cc1ccc(-c2ccccc2NC(=O)c2cccc(-c3cc(O)c(O)c(O)c3)c2)s1 ZINC000035276400 563119929 /nfs/dbraw/zinc/11/99/29/563119929.db2.gz XAMINBCJYQBVJF-UHFFFAOYSA-N -1 0 461.495 5.078 1 10 JKCFRM O=C([O-])Cc1ccc(-c2ccccc2NC(=O)c2ccc(-c3ccc(O)c(O)c3O)cc2)s1 ZINC000036242756 563124881 /nfs/dbraw/zinc/12/48/81/563124881.db2.gz UAVDYRZYPVHLQZ-UHFFFAOYSA-N -1 0 461.495 5.078 1 10 JKCFRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)c2ccncc2)cc1 ZINC000038802788 563135542 /nfs/dbraw/zinc/13/55/42/563135542.db2.gz AWMBKXODVABIDV-UHFFFAOYSA-N -1 0 473.392 5.173 1 10 JKCFRM Cc1cc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)[O-])c2)no1 ZINC000040566021 563145753 /nfs/dbraw/zinc/14/57/53/563145753.db2.gz UXIYYXKJCNNZNK-UHFFFAOYSA-N -1 0 467.319 5.789 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2F)n1-c1cccc(C(=O)[O-])c1 ZINC000040566816 563145829 /nfs/dbraw/zinc/14/58/29/563145829.db2.gz LMAMMJVHMUTAAF-UHFFFAOYSA-N -1 0 498.323 6.771 1 10 JKCFRM Cc1ccc(-c2cc(-c3ccsc3)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040763110 563147931 /nfs/dbraw/zinc/14/79/31/563147931.db2.gz GJQTXTVYIOQFCT-UHFFFAOYSA-N -1 0 465.574 7.458 1 10 JKCFRM O=c1cc(-c2ccccc2)c2ccc([O-])c(C3=NN(c4ccccc4)[C@@H](c4ccc(Cl)cc4)C3)c2o1 ZINC000045285770 563183871 /nfs/dbraw/zinc/18/38/71/563183871.db2.gz YQQVSSKWZKOZDA-AREMUKBSSA-N -1 0 492.962 7.175 1 10 JKCFRM CCc1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1C(=O)[O-] ZINC000045289461 563184702 /nfs/dbraw/zinc/18/47/02/563184702.db2.gz HEABKVBFCKMUJV-JCMHNJIXSA-N -1 0 463.580 5.651 1 10 JKCFRM COc1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1C(=O)[O-] ZINC000045299479 563185255 /nfs/dbraw/zinc/18/52/55/563185255.db2.gz TWIGBVRDAGYJHZ-STZFKDTASA-N -1 0 465.552 5.097 1 10 JKCFRM O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccccc2F)N3)cc1 ZINC000013152860 555359192 /nfs/dbraw/zinc/35/91/92/555359192.db2.gz CTTOGPAAVKCXEG-AXHZCLLHSA-N -1 0 464.518 5.151 1 10 JKCFRM Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C ZINC000003984006 560193084 /nfs/dbraw/zinc/19/30/84/560193084.db2.gz WZAUFGYINZYCKH-LBPVPJGVSA-N -1 0 452.635 6.644 3 10 in-vitro JKCFRM COc1c(=O)c2c([O-])c3c(c(CC=C(C)C)c2oc1-c1ccc(O)c(O)c1)OC(C)(C)C=C3 ZINC000013379919 560215771 /nfs/dbraw/zinc/21/57/71/560215771.db2.gz TZNGSVFGJAHTSV-UHFFFAOYSA-N -1 0 450.487 5.278 1 10 biogenic,in-vitro JKCFRM O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(Cl)cc3)c(F)c2)n1 ZINC000013490165 562969194 /nfs/dbraw/zinc/96/91/94/562969194.db2.gz IFVQFGHCNMUTHE-UHFFFAOYSA-N -1 0 453.809 5.160 1 10 JKCFRM CCCC[C@H](CC)CNc1ccc(C(=O)c2nc(C(=O)[O-])cc3cc(O)c(O)cc32)cc1F ZINC000013490171 562969207 /nfs/dbraw/zinc/96/92/07/562969207.db2.gz CEEWMBRFNDYWMI-AWEZNQCLSA-N -1 0 454.498 5.343 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@@H](C(=O)[O-])c2ccccc2Cl)cc1 ZINC000013732544 562985424 /nfs/dbraw/zinc/98/54/24/562985424.db2.gz CQVZPQFZYLIETQ-RUZDIDTESA-N -1 0 477.008 5.964 1 10 JKCFRM CSc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1 ZINC000013782245 562992449 /nfs/dbraw/zinc/99/24/49/562992449.db2.gz RVZIWJJYODYWFK-NDEPHWFRSA-N -1 0 497.616 6.326 1 10 JKCFRM COc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1 ZINC000013782274 562992514 /nfs/dbraw/zinc/99/25/14/562992514.db2.gz WURLDNZJGUQAHB-NDEPHWFRSA-N -1 0 481.548 5.613 1 10 JKCFRM Cc1ccc(C)c(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)c1 ZINC000013782277 562992546 /nfs/dbraw/zinc/99/25/46/562992546.db2.gz OPFCMSURJVHGKO-LJAQVGFWSA-N -1 0 479.576 6.221 1 10 JKCFRM C[C@@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)Cc1ccccc1 ZINC000013782264 562992568 /nfs/dbraw/zinc/99/25/68/562992568.db2.gz OTCJCDRKVACGTC-DJUQAAIZSA-N -1 0 493.603 6.283 1 10 JKCFRM COc1c(=O)c2c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])cc2oc1-c1ccc(O)c(O)c1 ZINC000015120639 563011174 /nfs/dbraw/zinc/01/11/74/563011174.db2.gz SFMXXEOUUFGNQC-OVCLIPMQSA-N -1 0 452.503 5.526 1 10 biogenic,in-vitro JKCFRM O=C(CCc1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(F)cc1 ZINC000028521466 563066411 /nfs/dbraw/zinc/06/64/11/563066411.db2.gz IGOGKYHBWQTHGX-UHFFFAOYSA-N -1 0 471.315 5.707 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc2[nH]ccc2c(C(=O)[O-])c1 ZINC000028708227 563075768 /nfs/dbraw/zinc/07/57/68/563075768.db2.gz BEHWVVDVWLWXCI-UHFFFAOYSA-N -1 0 456.929 6.865 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc2ccccc2c(C(=O)[O-])c1 ZINC000028707723 563075775 /nfs/dbraw/zinc/07/57/75/563075775.db2.gz BYHNVNJAGUEUDK-UHFFFAOYSA-N -1 0 467.952 7.537 1 10 JKCFRM CSc1ccc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1 ZINC000034209849 563112537 /nfs/dbraw/zinc/11/25/37/563112537.db2.gz OPIWOFMKUXUEKS-UHFFFAOYSA-N -1 0 475.035 5.786 1 10 JKCFRM O=C([O-])Cc1ccc(-c2ccccc2NC(=O)c2cccc(-c3ccc(O)c(O)c3O)c2)s1 ZINC000035276395 563119887 /nfs/dbraw/zinc/11/98/87/563119887.db2.gz QGYWYIDXKZJFHK-UHFFFAOYSA-N -1 0 461.495 5.078 1 10 JKCFRM Cc1cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c(c1N)C(=O)c1ccccc1C2=O ZINC000040424536 563142804 /nfs/dbraw/zinc/14/28/04/563142804.db2.gz IOMYNZZUVXABLN-UHFFFAOYSA-N -1 0 499.548 5.087 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040565369 563145573 /nfs/dbraw/zinc/14/55/73/563145573.db2.gz GTOHPDRFIIYBBJ-UHFFFAOYSA-N -1 0 480.333 6.632 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)c(F)c2)n1-c1cccc(C(=O)[O-])c1 ZINC000040565641 563145644 /nfs/dbraw/zinc/14/56/44/563145644.db2.gz TVWGGPOEWNSCFI-UHFFFAOYSA-N -1 0 498.323 6.771 1 10 JKCFRM Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)[O-])c1 ZINC000040566779 563145725 /nfs/dbraw/zinc/14/57/25/563145725.db2.gz QUMWAVKQMXOVRP-UHFFFAOYSA-N -1 0 453.872 6.662 1 10 JKCFRM COc1ccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)[O-])c2)cc1 ZINC000040762585 563147838 /nfs/dbraw/zinc/14/78/38/563147838.db2.gz QXVKKESHCKXFBQ-UHFFFAOYSA-N -1 0 492.369 6.501 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040762861 563147897 /nfs/dbraw/zinc/14/78/97/563147897.db2.gz AYWHETDHKQSQJT-UHFFFAOYSA-N -1 0 462.343 6.492 1 10 JKCFRM O=C([O-])c1cccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)c1Cl ZINC000045315594 563187330 /nfs/dbraw/zinc/18/73/30/563187330.db2.gz BMQNZKSRUGIGNM-UYRXBGFRSA-N -1 0 469.971 5.742 1 10 JKCFRM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000053093633 563205005 /nfs/dbraw/zinc/20/50/05/563205005.db2.gz ZUBPKHVCBGWWGO-NDEPHWFRSA-N -1 0 483.674 6.203 1 10 JKCFRM O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Sc3ccc(Cl)cc3)c(F)c2)n1 ZINC000013490169 562969137 /nfs/dbraw/zinc/96/91/37/562969137.db2.gz DOXJBTSVEUIBLG-UHFFFAOYSA-N -1 0 469.877 5.519 1 10 JKCFRM CCCCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1)[C@@H](C(=O)[O-])c1ccccc1 ZINC000013732471 562985389 /nfs/dbraw/zinc/98/53/89/562985389.db2.gz BTNFFZXSBQBCJY-HHHXNRCGSA-N -1 0 470.617 6.091 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@H](C(=O)[O-])c2cccc(C)c2)cc1 ZINC000013732553 562985406 /nfs/dbraw/zinc/98/54/06/562985406.db2.gz RCPRMUNQEOBEOY-SANMLTNESA-N -1 0 456.590 5.619 1 10 JKCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@H](C(=O)[O-])c2ccccc2Cl)cc1 ZINC000013732547 562985426 /nfs/dbraw/zinc/98/54/26/562985426.db2.gz CQVZPQFZYLIETQ-VWLOTQADSA-N -1 0 477.008 5.964 1 10 JKCFRM CCc1ccccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000013782249 562992411 /nfs/dbraw/zinc/99/24/11/562992411.db2.gz HRDDJJMZFWCALX-LJAQVGFWSA-N -1 0 479.576 6.167 1 10 JKCFRM CO[C@@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccc1 ZINC000013782257 562992414 /nfs/dbraw/zinc/99/24/14/562992414.db2.gz UBTJHPBPCAODLM-VMPREFPWSA-N -1 0 495.575 5.792 1 10 JKCFRM Cc1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)cc1 ZINC000013782269 562992544 /nfs/dbraw/zinc/99/25/44/562992544.db2.gz YMOQBVUGVRAWNM-LJAQVGFWSA-N -1 0 495.575 5.792 1 10 JKCFRM O=c1c(CCCCCCc2ccccc2)c([O-])n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000028477558 563066059 /nfs/dbraw/zinc/06/60/59/563066059.db2.gz OQFFEHHVKRCXNU-UHFFFAOYSA-N -1 0 481.423 7.098 1 10 JKCFRM O=c1c(CCCCc2ccccc2)c([O-])n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000028521853 563066378 /nfs/dbraw/zinc/06/63/78/563066378.db2.gz HDPPBOUCXWPAML-UHFFFAOYSA-N -1 0 453.369 6.317 1 10 JKCFRM Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1ccc(F)c(C(=O)[O-])c1 ZINC000028707629 563075630 /nfs/dbraw/zinc/07/56/30/563075630.db2.gz JRMJVDKGJFBVRT-UHFFFAOYSA-N -1 0 469.434 6.888 1 10 JKCFRM Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)[O-])c1 ZINC000028707631 563075640 /nfs/dbraw/zinc/07/56/40/563075640.db2.gz UHUAUXOEBFBSLH-UHFFFAOYSA-N -1 0 487.424 7.027 1 10 JKCFRM CCOc1ccc(C(=O)[O-])cc1-n1c(C)ccc1-c1cc(Cl)ccc1OCc1ccccc1 ZINC000028818976 563080339 /nfs/dbraw/zinc/08/03/39/563080339.db2.gz FLACNBHIDLYXTK-UHFFFAOYSA-N -1 0 461.945 6.782 1 10 JKCFRM COc1cc2c(c(/C=C/c3cccc4ccccc34)c1C(=O)[O-])C(=O)c1c(O)cccc1C2=O ZINC000028825671 563082241 /nfs/dbraw/zinc/08/22/41/563082241.db2.gz HGJMWHDNSRAYOQ-OUKQBFOZSA-N -1 0 450.446 5.198 1 10 JKCFRM O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000028870619 563084110 /nfs/dbraw/zinc/08/41/10/563084110.db2.gz OQTPNEYQXFECAO-UHFFFAOYSA-N -1 0 479.370 5.051 1 10 JKCFRM CC(C)(C)c1ccc(CCNC(=S)N2CCc3c(Cl)c(O)c([O-])c(Cl)c3C2)cc1 ZINC000029132733 563097479 /nfs/dbraw/zinc/09/74/79/563097479.db2.gz YGDPRDIFFZDCCI-UHFFFAOYSA-N -1 0 453.435 5.177 1 10 JKCFRM O=C([O-])Cc1ccc(-c2ccccc2NC(=O)Cc2cccc(-c3ccc(O)c(O)c3O)c2)s1 ZINC000036242761 563124910 /nfs/dbraw/zinc/12/49/10/563124910.db2.gz DHNMCYGWIHVBMU-UHFFFAOYSA-N -1 0 475.522 5.007 1 10 JKCFRM Cc1ccc(-c2cc(Br)ccc2OCC2CCCC2)n1-c1cccc(C(=O)[O-])c1 ZINC000040564882 563145394 /nfs/dbraw/zinc/14/53/94/563145394.db2.gz LIHLNDBVRQADHW-UHFFFAOYSA-N -1 0 454.364 6.482 1 10 JKCFRM Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040567110 563145962 /nfs/dbraw/zinc/14/59/62/563145962.db2.gz BGHIUMTVMSHYKR-UHFFFAOYSA-N -1 0 451.444 6.749 1 10 JKCFRM Cc1c(Br)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)[O-])c1 ZINC000040762319 563147819 /nfs/dbraw/zinc/14/78/19/563147819.db2.gz MMNCHKYQIASWIH-UHFFFAOYSA-N -1 0 496.788 7.146 1 10 JKCFRM O=c1cc(-c2ccccc2)c2ccc([O-])c(C3=NN(c4ccccc4)[C@H](c4ccc(Cl)cc4)C3)c2o1 ZINC000045285768 563183886 /nfs/dbraw/zinc/18/38/86/563183886.db2.gz YQQVSSKWZKOZDA-SANMLTNESA-N -1 0 492.962 7.175 1 10 JKCFRM COc1ccc([C@@H]2CC(c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccccc2)cc1 ZINC000045289941 563184784 /nfs/dbraw/zinc/18/47/84/563184784.db2.gz BDWUSBKVJNXKAQ-MHZLTWQESA-N -1 0 488.543 6.530 1 10 JKCFRM