smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(-c2csc(N3CCOCC3)n2)cc1 ZINC000012605856 195051385 /nfs/dbraw/zinc/05/13/85/195051385.db2.gz DXYCNMBLGZFEFS-UHFFFAOYSA-N -2 0 451.551 3.207 50 0 JGAARL O=C([O-])CC1(CC(=O)N2CCN(C(=O)CC3(CC(=O)[O-])CCCCC3)CC2)CCCCC1 ZINC000012615361 195054907 /nfs/dbraw/zinc/05/49/07/195054907.db2.gz IRLIUWYAOUFTHN-UHFFFAOYSA-N -2 0 450.576 3.288 50 0 JGAARL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])C1 ZINC000033253414 521120057 /nfs/dbraw/zinc/12/00/57/521120057.db2.gz DSCAPBFXGJYLDK-CYBMUJFWSA-N -2 0 468.478 3.243 50 0 JGAARL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])C1 ZINC000033253415 521304170 /nfs/dbraw/zinc/30/41/70/521304170.db2.gz DSCAPBFXGJYLDK-ZDUSSCGKSA-N -2 0 468.478 3.243 50 0 JGAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(-c2nnc3n2CCCCC3)c1 ZINC000022759013 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COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C(=O)[O-])[C@](C)(CC(=O)[O-])[C@@H]3C[C@H](OC(C)=O)[C@]21C ZINC000257347357 570152097 /nfs/dbraw/zinc/15/20/97/570152097.db2.gz GALSPACHYSGICK-GUDQFZRQSA-N -2 0 452.544 3.371 50 0 JGAARL O=S(=O)([N-][C@@H](c1ccccc1)[C@@H]([N-]S(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F ZINC000002379592 194160554 /nfs/dbraw/zinc/16/05/54/194160554.db2.gz XQAIGOHPAZPGOU-KBPBESRZSA-N -2 0 476.420 3.347 50 0 JGAARL O=S(=O)([N-]c1ncccn1)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)cc1 ZINC000003358902 194299396 /nfs/dbraw/zinc/29/93/96/194299396.db2.gz WVPYFBQGQQSDQD-UHFFFAOYSA-N -2 0 459.336 3.385 50 0 JGAARL Cc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009861233 195001814 /nfs/dbraw/zinc/00/18/14/195001814.db2.gz YBBAMTLUCWOLLI-UHFFFAOYSA-N -2 0 454.460 3.445 50 0 JGAARL O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000006156115 554513082 /nfs/dbraw/zinc/51/30/82/554513082.db2.gz ZWZWWTXFTWHBBX-IRXDYDNUSA-N -2 0 454.508 3.260 50 0 JGAARL COc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3OC)cc2)cc1 ZINC000009126896 554921477 /nfs/dbraw/zinc/92/14/77/554921477.db2.gz IXXFMWUNYMTAHE-UHFFFAOYSA-N -2 0 456.476 3.455 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])c1C ZINC000064843543 569637999 /nfs/dbraw/zinc/63/79/99/569637999.db2.gz WDMYJJKLRWJOAW-UHFFFAOYSA-N -2 0 493.536 3.371 50 0 JGAARL Cc1nn(C)c(C)c1CCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000064844078 569638100 /nfs/dbraw/zinc/63/81/00/569638100.db2.gz HLRZTTGOFPBICG-UHFFFAOYSA-N -2 0 475.546 3.139 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)cc2)c1C ZINC000064844235 569638275 /nfs/dbraw/zinc/63/82/75/569638275.db2.gz BNYLNAHECCZAPW-UHFFFAOYSA-N -2 0 487.582 3.101 50 0 JGAARL CC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(C)CCCc2c(C)nn(C)c2C)cc1 ZINC000064844114 569638327 /nfs/dbraw/zinc/63/83/27/569638327.db2.gz JIOLPMWYXRGZCE-UHFFFAOYSA-N -2 0 499.593 3.203 50 0 JGAARL COc1ccc(OC)c(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)c1 ZINC000035397352 569688109 /nfs/dbraw/zinc/68/81/09/569688109.db2.gz NMCFNAVQOQLEGI-UHFFFAOYSA-N -2 0 457.508 3.234 50 0 JGAARL CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccc(C)cc3)c(O)c12 ZINC000100563774 569764781 /nfs/dbraw/zinc/76/47/81/569764781.db2.gz DJRUJBRYVWIWFO-SJLPKXTDSA-N -2 0 456.296 3.055 50 0 JGAARL Cc1nonc1CN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036353814 569771626 /nfs/dbraw/zinc/77/16/26/569771626.db2.gz AURFAJSYINRHCE-XMMPIXPASA-N -2 0 489.532 3.023 50 0 JGAARL Cn1cc([C@H](C(=O)[O-])N2CCN(c3nsc4ccccc43)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357276 569772018 /nfs/dbraw/zinc/77/20/18/569772018.db2.gz OUKALAMJYBDHGM-HXUWFJFHSA-N -2 0 450.520 3.434 50 0 JGAARL CCOC(=O)c1nn(-c2ccccc2Cl)c2c(O)n(-c3ccc(Br)cc3)c(O)c12 ZINC000100937427 569776635 /nfs/dbraw/zinc/77/66/35/569776635.db2.gz CNNIWPBRDQVNGH-WBVHZDCISA-N -2 0 476.714 3.400 50 0 JGAARL N#C[C@@]1(C(=O)[O-])[C@@H]2C=CC(C(=O)[O-])=CN2[C@H](C(=O)Oc2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000252637781 570090127 /nfs/dbraw/zinc/09/01/27/570090127.db2.gz XVZGHLISDQJTCJ-CMCWBKRRSA-N -2 0 464.861 3.215 50 0 JGAARL O=C(c1cnn(C(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)c1)c1ccccc1[O-] ZINC000003335773 194287683 /nfs/dbraw/zinc/28/76/83/194287683.db2.gz PZRJYYVBRKLMAY-UHFFFAOYSA-N -2 0 453.501 3.371 50 0 JGAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)C[C@H](CC(=O)[O-])c3ccccc3)cc2)n1 ZINC000003855434 194364983 /nfs/dbraw/zinc/36/49/83/194364983.db2.gz PZAGHICZLCCRIX-GOSISDBHSA-N -2 0 468.535 3.481 50 0 JGAARL COC(=O)c1c(=O)c2ccc(C(=O)[O-])cc2[n-]c1SCC(=O)NCCCc1ccccc1 ZINC000009941774 195029668 /nfs/dbraw/zinc/02/96/68/195029668.db2.gz GWFRNCQDGLKFNL-UHFFFAOYSA-N -2 0 454.504 3.266 50 0 JGAARL CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000035397889 521669495 /nfs/dbraw/zinc/66/94/95/521669495.db2.gz WLVJWKNUURNKAE-UHFFFAOYSA-N -2 0 461.519 3.271 50 0 JGAARL COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)c(OC)cc2F)cc1 ZINC000048274755 524689882 /nfs/dbraw/zinc/68/98/82/524689882.db2.gz ZIGBVKVHMQPYFA-UHFFFAOYSA-N -2 0 496.538 3.453 50 0 JGAARL O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1 ZINC000000703775 553762783 /nfs/dbraw/zinc/76/27/83/553762783.db2.gz ZUZBDYDWZYLJKM-UHFFFAOYSA-N -2 0 459.336 3.385 50 0 JGAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002138473 554063307 /nfs/dbraw/zinc/06/33/07/554063307.db2.gz JDDAUKAMVBUOSF-GOSISDBHSA-N -2 0 470.865 3.002 50 0 biogenic JGAARL O=C([O-])[C@H](Cc1ccc(S(=O)(=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002382670 554176110 /nfs/dbraw/zinc/17/61/10/554176110.db2.gz KWAQABOTKLHIEO-QFIPXVFZSA-N -2 0 467.499 3.468 50 0 JGAARL Cc1ccnc([N-]S(=O)(=O)c2ccc(Nc3c(C(=O)[O-])c[nH+]c4ccc(C(=O)[O-])cc43)cc2)n1 ZINC000009004800 554859964 /nfs/dbraw/zinc/85/99/64/554859964.db2.gz ANRYNFDPQJXYJF-UHFFFAOYSA-N -2 0 479.474 3.274 50 0 JGAARL COc1ccc([N-]S(=O)(=O)c2c(C)noc2C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009126181 554919534 /nfs/dbraw/zinc/91/95/34/554919534.db2.gz OAQQIUTYQVNVMP-UHFFFAOYSA-N -2 0 455.489 3.041 50 0 JGAARL COc1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000013265075 555370877 /nfs/dbraw/zinc/37/08/77/555370877.db2.gz ZHJOXDMZKSCGLA-UHFFFAOYSA-N -2 0 480.495 3.134 50 0 JGAARL COC(=O)c1cc(OC)c(OC(F)F)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000025370603 556210476 /nfs/dbraw/zinc/21/04/76/556210476.db2.gz IZNHLHDTFTTZAE-UHFFFAOYSA-N -2 0 459.423 3.199 50 0 JGAARL O=C([O-])CCCCCNc1nc(NCCCCCC(=O)[O-])[nH+]c(NCCCCCC(=O)[O-])n1 ZINC000031494289 556397995 /nfs/dbraw/zinc/39/79/95/556397995.db2.gz BKKWPPMEXIXECW-UHFFFAOYSA-N -2 0 468.555 3.042 50 0 JGAARL Cn1cnnc1Sc1ccc(Br)cc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000062590030 569612421 /nfs/dbraw/zinc/61/24/21/569612421.db2.gz YAWSVSPSMJVWEC-UHFFFAOYSA-N -2 0 469.342 3.228 50 0 JGAARL CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])C1 ZINC000035397305 569687947 /nfs/dbraw/zinc/68/79/47/569687947.db2.gz OHZSRBARHQUNIB-CYBMUJFWSA-N -2 0 467.931 3.014 50 0 JGAARL Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000035397766 569688270 /nfs/dbraw/zinc/68/82/70/569688270.db2.gz BBKUNAHIFLYJQQ-UHFFFAOYSA-N -2 0 463.585 3.061 50 0 JGAARL Cc1nonc1CN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036353813 569771649 /nfs/dbraw/zinc/77/16/49/569771649.db2.gz AURFAJSYINRHCE-DEOSSOPVSA-N -2 0 489.532 3.023 50 0 JGAARL Cc1nonc1CN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036365940 569773042 /nfs/dbraw/zinc/77/30/42/569773042.db2.gz LNQCOSZFQWZLFC-DEOSSOPVSA-N -2 0 489.532 3.023 50 0 JGAARL Cn1cc([C@H](C(=O)[O-])N2CCN(c3nsc4ccccc43)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036367214 569773133 /nfs/dbraw/zinc/77/31/33/569773133.db2.gz CWZGMCCVAFQGFU-HXUWFJFHSA-N -2 0 450.520 3.434 50 0 JGAARL CCOC(=O)c1nn(-c2ccccc2Cl)c2c(O)n(-c3ccc(Br)cc3)c(O)c12 ZINC000100937424 569776706 /nfs/dbraw/zinc/77/67/06/569776706.db2.gz CNNIWPBRDQVNGH-NVXWUHKLSA-N -2 0 476.714 3.400 50 0 JGAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)ccc2F)cc1 ZINC000002918298 526377523 /nfs/dbraw/zinc/37/75/23/526377523.db2.gz LVQOLGXQWCSVPM-UHFFFAOYSA-N -3 0 458.423 3.275 50 0 JGAARL O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21 ZINC000036359253 527603822 /nfs/dbraw/zinc/60/38/22/527603822.db2.gz GFFUOUKWPKGGRS-OAQYLSRUSA-N -2 0 487.354 3.221 50 0 JGAARL O=C([O-])c1ccccc1C(=O)N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1C(=O)[O-] ZINC000008385875 554568953 /nfs/dbraw/zinc/56/89/53/554568953.db2.gz POBNMWXPZNTKHL-UHFFFAOYSA-N -2 0 479.357 3.387 50 0 JGAARL O=c1nc2n(c([O-])c1[C@@H](c1ccc(Cl)cc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2 ZINC000009183610 554955996 /nfs/dbraw/zinc/95/59/96/554955996.db2.gz VHQXAHKFEJEDIE-ZDUSSCGKSA-N -2 0 490.994 3.036 50 0 JGAARL CN(C)S(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)ccc1Cl ZINC000009510165 555299188 /nfs/dbraw/zinc/29/91/88/555299188.db2.gz DSXWJWWOJZOERB-UHFFFAOYSA-N -2 0 487.770 3.396 50 0 JGAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000011867574 555844796 /nfs/dbraw/zinc/84/47/96/555844796.db2.gz XBPODIBQTQBLLU-GOSISDBHSA-N -2 0 454.866 3.296 50 0 JGAARL COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c1 ZINC000035526403 563120234 /nfs/dbraw/zinc/12/02/34/563120234.db2.gz BOYVFSCTICKTQQ-UHFFFAOYSA-N -3 0 492.531 3.004 50 0 JGAARL CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C(C)C)cc2)C1 ZINC000064843663 569638213 /nfs/dbraw/zinc/63/82/13/569638213.db2.gz JMVOZSHODQYBST-KRWDZBQOSA-N -2 0 475.567 3.484 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)c1C ZINC000064844238 569638291 /nfs/dbraw/zinc/63/82/91/569638291.db2.gz HDWYROGLBPVCIX-UHFFFAOYSA-N -2 0 457.556 3.093 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000064844241 569638341 /nfs/dbraw/zinc/63/83/41/569638341.db2.gz OAFPHIKIYKBXTR-UHFFFAOYSA-N -2 0 471.583 3.401 50 0 JGAARL NC(=O)COc1ccc([C@@H](CC(=O)[O-])c2c([O-])ccc3c(=O)c(-c4ccc(O)cc4)coc32)cc1 ZINC000096114868 569734072 /nfs/dbraw/zinc/73/40/72/569734072.db2.gz CKSNMFLZWZXKGH-LJQANCHMSA-N -2 0 475.453 3.342 50 0 biogenic JGAARL CCOC(=O)c1nn(-c2ccccc2Cl)c2c(O)n(-c3ccc(Br)cc3)c(O)c12 ZINC000100937432 569776653 /nfs/dbraw/zinc/77/66/53/569776653.db2.gz CNNIWPBRDQVNGH-DOTOQJQBSA-N -2 0 476.714 3.400 50 0 JGAARL COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(-c2nnc3n2CCCCC3)c1 ZINC000040155213 569820641 /nfs/dbraw/zinc/82/06/41/569820641.db2.gz IKKZCKDRIHWLGM-UHFFFAOYSA-N -2 0 474.514 3.247 50 0 JGAARL O=C([O-])c1ccccc1C=NNC(=O)CCCCCCCC(=O)NN=Cc1ccccc1C(=O)[O-] ZINC000252452773 570080913 /nfs/dbraw/zinc/08/09/13/570080913.db2.gz BHJOCUBPBNOXIJ-UHFFFAOYSA-N -2 0 480.521 3.414 50 0 JGAARL O=C([O-])CCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CCC(=O)[O-])cc3)nc2)cc1 ZINC000003144057 194231726 /nfs/dbraw/zinc/23/17/26/194231726.db2.gz QNSNIQUVTXJQKX-UHFFFAOYSA-N -2 0 462.462 3.417 50 0 JGAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)C[C@@H](CC(=O)[O-])c3ccccc3)cc2)n1 ZINC000003855433 194364799 /nfs/dbraw/zinc/36/47/99/194364799.db2.gz PZAGHICZLCCRIX-SFHVURJKSA-N -2 0 468.535 3.481 50 0 JGAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(F)c(F)c2)c(C(=O)[O-])c1 ZINC000012798517 195138007 /nfs/dbraw/zinc/13/80/07/195138007.db2.gz ULCAGDCPRQLURR-UHFFFAOYSA-N -2 0 499.469 3.240 50 0 JGAARL COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N(C)CCc3c(C)noc3C)c(C(=O)[O-])c2)c1 ZINC000021883422 524879690 /nfs/dbraw/zinc/87/96/90/524879690.db2.gz AFZKDMGZXHXUEF-UHFFFAOYSA-N -2 0 489.550 3.487 50 0 JGAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000002138471 554063297 /nfs/dbraw/zinc/06/32/97/554063297.db2.gz JDDAUKAMVBUOSF-SFHVURJKSA-N -2 0 470.865 3.002 50 0 biogenic JGAARL O=C([O-])C[C@H](C(=O)[O-])c1ccc(OCCCCOc2ccc([C@H](CC(=O)[O-])C(=O)[O-])cc2)cc1 ZINC000005221139 554487323 /nfs/dbraw/zinc/48/73/23/554487323.db2.gz BECUWYXLSJSOBH-PMACEKPBSA-N -4 0 474.462 3.210 50 0 biogenic JGAARL O=C([O-])C[C@@H](C(=O)[O-])c1ccc(OCCCCOc2ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc2)cc1 ZINC000005221124 554487507 /nfs/dbraw/zinc/48/75/07/554487507.db2.gz BECUWYXLSJSOBH-WOJBJXKFSA-N -4 0 474.462 3.210 50 0 biogenic JGAARL CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000035397411 569688111 /nfs/dbraw/zinc/68/81/11/569688111.db2.gz PNVPRHRIEFASOQ-UHFFFAOYSA-N -2 0 467.931 3.014 50 0 JGAARL NC(=O)COc1ccc([C@H](CC(=O)[O-])c2c([O-])ccc3c(=O)c(-c4ccc(O)cc4)coc32)cc1 ZINC000096114867 569733926 /nfs/dbraw/zinc/73/39/26/569733926.db2.gz CKSNMFLZWZXKGH-IBGZPJMESA-N -2 0 475.453 3.342 50 0 biogenic JGAARL O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000001116098 194029900 /nfs/dbraw/zinc/02/99/00/194029900.db2.gz BQYYUPAFHCWLTA-IAGOWNOFSA-N -2 0 452.492 3.036 50 0 JGAARL O=C1OC(c2ccc(OP(=O)([O-])[O-])cc2)(c2ccc(OP(=O)([O-])[O-])cc2)c2ccccc21 ZINC000004284457 194387043 /nfs/dbraw/zinc/38/70/43/194387043.db2.gz WMDDNKROYKCDJC-UHFFFAOYSA-N -4 0 478.286 3.092 50 0 JGAARL CCOC(=O)N(Cc1ccccc1)[C@H](C(=O)[O-])[C@@H](C(=O)[O-])N(Cc1ccccc1)C(=O)OCC ZINC000004339766 194387997 /nfs/dbraw/zinc/38/79/97/194387997.db2.gz OXSPCEBYBRVEKY-PMACEKPBSA-N -2 0 472.494 3.210 50 0 JGAARL COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)c1OC ZINC000033480895 521979787 /nfs/dbraw/zinc/97/97/87/521979787.db2.gz WHHHTQZCTHMUMP-KTKRTIGZSA-N -2 0 486.502 3.125 50 0 JGAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3csc(Cl)c3)cc2)n1 ZINC000008636587 524590437 /nfs/dbraw/zinc/59/04/37/524590437.db2.gz DYPITGAZLGHPHX-UHFFFAOYSA-N -2 0 458.974 3.410 50 0 JGAARL O=C([O-])[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002555096 554235940 /nfs/dbraw/zinc/23/59/40/554235940.db2.gz CXMQJJASTSGJCK-QFIPXVFZSA-N -2 0 483.498 3.403 50 0 JGAARL COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000009672299 555393678 /nfs/dbraw/zinc/39/36/78/555393678.db2.gz KAGUUUSWZFESMA-UHFFFAOYSA-N -2 0 496.607 3.376 50 0 JGAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2cccc(F)c2)c1 ZINC000012548675 556027292 /nfs/dbraw/zinc/02/72/92/556027292.db2.gz QCTSSSHTKRRBRC-UHFFFAOYSA-N -2 0 452.485 3.142 50 0 JGAARL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)[O-])CC1 ZINC000032961614 556578106 /nfs/dbraw/zinc/57/81/06/556578106.db2.gz ZTDYJHSABGJKKP-UHFFFAOYSA-N -2 0 497.957 3.126 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])c1C ZINC000064843538 569638025 /nfs/dbraw/zinc/63/80/25/569638025.db2.gz ZLNZDPWAXHUCPX-UHFFFAOYSA-N -2 0 475.546 3.232 50 0 JGAARL Cc1nn(C)c(C)c1CCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000064844107 569638296 /nfs/dbraw/zinc/63/82/96/569638296.db2.gz KEZRACHCMXYLCM-UHFFFAOYSA-N -2 0 493.536 3.278 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(C)c2)c1C ZINC000064844257 569638427 /nfs/dbraw/zinc/63/84/27/569638427.db2.gz BLOZZHQPHLLMKV-UHFFFAOYSA-N -2 0 471.583 3.401 50 0 JGAARL CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])C1 ZINC000035397289 569687967 /nfs/dbraw/zinc/68/79/67/569687967.db2.gz OFWVYQVEVFBFHN-LLVKDONJSA-N -2 0 473.960 3.075 50 0 JGAARL COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C(=O)[O-])[C@](C)(CC(=O)[O-])[C@@H]3C[C@H](OC(C)=O)[C@@]21C ZINC000257347358 570152085 /nfs/dbraw/zinc/15/20/85/570152085.db2.gz GALSPACHYSGICK-WPCQYBCSSA-N -2 0 452.544 3.371 50 0 JGAARL O=S(=O)([N-][C@H](c1ccccc1)[C@H]([N-]S(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F ZINC000002379590 194160395 /nfs/dbraw/zinc/16/03/95/194160395.db2.gz XQAIGOHPAZPGOU-ZIAGYGMSSA-N -2 0 476.420 3.347 50 0 JGAARL Cc1cccc(Oc2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)c1 ZINC000012812420 195145012 /nfs/dbraw/zinc/14/50/12/195145012.db2.gz DGZBOLGRDBYMKN-UHFFFAOYSA-N -2 0 468.487 3.398 50 0 JGAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002159558 554074037 /nfs/dbraw/zinc/07/40/37/554074037.db2.gz XBPODIBQTQBLLU-SFHVURJKSA-N -2 0 454.866 3.296 50 0 biogenic JGAARL CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000013544864 555489764 /nfs/dbraw/zinc/48/97/64/555489764.db2.gz KALKZDFQSNIVEO-OVCLIPMQSA-N -2 0 461.268 3.305 50 0 JGAARL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000008725698 569600475 /nfs/dbraw/zinc/60/04/75/569600475.db2.gz AEACVJYPURNYHD-UHFFFAOYSA-N -2 0 468.487 3.486 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)cc2)c1C ZINC000064844232 569638344 /nfs/dbraw/zinc/63/83/44/569638344.db2.gz FFEHGXJUZTXHKV-UHFFFAOYSA-N -2 0 475.546 3.232 50 0 JGAARL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3cccs3)CC1)cn2CCC(=O)[O-] ZINC000036354760 569771598 /nfs/dbraw/zinc/77/15/98/569771598.db2.gz QJEVVEJALIVIKF-QFIPXVFZSA-N -2 0 457.552 3.130 50 0 JGAARL O=C(Nc1ccc(S(=O)(=O)[O-])cc1)c1ccc2[n-]cc3c(=O)n(-c4ccc(F)cc4)nc-3c2c1 ZINC000101828780 569805473 /nfs/dbraw/zinc/80/54/73/569805473.db2.gz LNFRANZHKDMCBG-UHFFFAOYSA-N -2 0 478.461 3.457 50 0 JGAARL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3nsc4ccccc43)CC2)c2ccc(F)cc21 ZINC000040284813 569823526 /nfs/dbraw/zinc/82/35/26/569823526.db2.gz KBBQVPWYDQMVBF-OAQYLSRUSA-N -2 0 468.510 3.423 50 0 JGAARL Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1 ZINC000003001614 194199342 /nfs/dbraw/zinc/19/93/42/194199342.db2.gz PRFFGGQFXRELJV-UHFFFAOYSA-N -2 0 454.460 3.445 50 0 JGAARL CCOC(=O)N(Cc1ccccc1)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])N(Cc1ccccc1)C(=O)OCC ZINC000004339767 194387934 /nfs/dbraw/zinc/38/79/34/194387934.db2.gz OXSPCEBYBRVEKY-BGYRXZFFSA-N -2 0 472.494 3.210 50 0 JGAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000006156117 194416082 /nfs/dbraw/zinc/41/60/82/194416082.db2.gz ZWZWWTXFTWHBBX-DLBZAZTESA-N -2 0 454.508 3.260 50 0 JGAARL CS(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(I)cc1C(=O)[O-] ZINC000006142870 525229696 /nfs/dbraw/zinc/22/96/96/525229696.db2.gz SMLLTFDQCFZHMS-UHFFFAOYSA-N -2 0 484.275 3.048 50 0 JGAARL O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000020426554 526945130 /nfs/dbraw/zinc/94/51/30/526945130.db2.gz CDSMKJNHHYGWRI-LJQANCHMSA-N -2 0 459.454 3.357 50 0 JGAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2cccc(C(C)=O)c2)c1 ZINC000009493910 555277110 /nfs/dbraw/zinc/27/71/10/555277110.db2.gz LGYQLKVORASQFE-UHFFFAOYSA-N -2 0 476.532 3.205 50 0 JGAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000012551987 556034224 /nfs/dbraw/zinc/03/42/24/556034224.db2.gz FODQIZKVLSTYKL-UHFFFAOYSA-N -3 0 456.498 3.187 50 0 JGAARL CCCCOc1ccc(C(C2C(=O)N=C(SC)N=C2[O-])C2C(=O)N=C(SC)N=C2[O-])cc1 ZINC000008716671 569596541 /nfs/dbraw/zinc/59/65/41/569596541.db2.gz YIQNLZXVJZKGRA-UHFFFAOYSA-N -2 0 476.580 3.067 50 0 JGAARL CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccc(C)cc3)c(O)c12 ZINC000100563775 569764760 /nfs/dbraw/zinc/76/47/60/569764760.db2.gz DJRUJBRYVWIWFO-FUHWJXTLSA-N -2 0 456.296 3.055 50 0 JGAARL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3nsc4ccccc43)CC2)c2ccc(F)cc21 ZINC000040284811 569823547 /nfs/dbraw/zinc/82/35/47/569823547.db2.gz KBBQVPWYDQMVBF-NRFANRHFSA-N -2 0 468.510 3.423 50 0 JGAARL O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000001116104 194029920 /nfs/dbraw/zinc/02/99/20/194029920.db2.gz BQYYUPAFHCWLTA-SJORKVTESA-N -2 0 452.492 3.036 50 0 JGAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2cc(F)ccc2F)c1 ZINC000020627159 195191047 /nfs/dbraw/zinc/19/10/47/195191047.db2.gz WCVHDVMRVJAIMI-UHFFFAOYSA-N -2 0 470.475 3.281 50 0 JGAARL COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1 ZINC000034864523 523971448 /nfs/dbraw/zinc/97/14/48/523971448.db2.gz WALKFJMRYFZREB-UHFFFAOYSA-N -2 0 484.530 3.175 50 0 JGAARL Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)cc2)no1 ZINC000020356908 525287911 /nfs/dbraw/zinc/28/79/11/525287911.db2.gz PISHDBGBWQYZCB-UHFFFAOYSA-N -2 0 487.563 3.387 50 0 JGAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000002116991 554053653 /nfs/dbraw/zinc/05/36/53/554053653.db2.gz YRQBQYGXTWDHEN-INIZCTEOSA-N -2 0 450.274 3.468 50 0 biogenic JGAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000008746700 554649739 /nfs/dbraw/zinc/64/97/39/554649739.db2.gz CHKRLGSKFKRDBL-UHFFFAOYSA-N -2 0 470.459 3.175 50 0 JGAARL COc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c(OC)c1 ZINC000009376148 555136885 /nfs/dbraw/zinc/13/68/85/555136885.db2.gz AGYLABBHBGBSPQ-UHFFFAOYSA-N -2 0 456.476 3.455 50 0 JGAARL CCCOc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2 ZINC000022990147 555995769 /nfs/dbraw/zinc/99/57/69/555995769.db2.gz OOIDWYWGYYMHQT-UHFFFAOYSA-N -2 0 488.440 3.105 50 0 JGAARL COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(C)CCCc2c(C)nn(C)c2C)cc1 ZINC000064844081 569638168 /nfs/dbraw/zinc/63/81/68/569638168.db2.gz DVUZEPYFFBBUCV-UHFFFAOYSA-N -2 0 487.582 3.009 50 0 JGAARL N#C[C@@]1(C(=O)[O-])[C@H]2C=CC(C(=O)[O-])=CN2[C@@H](C(=O)Oc2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000252637782 570090130 /nfs/dbraw/zinc/09/01/30/570090130.db2.gz XVZGHLISDQJTCJ-DBYOASNMSA-N -2 0 464.861 3.215 50 0 JGAARL N#C[C@@]1(C(=O)[O-])[C@@H]2C=CC(C(=O)[O-])=CN2[C@@H](C(=O)Oc2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000252637784 570090138 /nfs/dbraw/zinc/09/01/38/570090138.db2.gz XVZGHLISDQJTCJ-UECWXEIQSA-N -2 0 464.861 3.215 50 0 JGAARL COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C(=O)[O-])[C@](C)(CC(=O)[O-])[C@@H]3C[C@@H](OC(C)=O)[C@]21C ZINC000257347356 570152087 /nfs/dbraw/zinc/15/20/87/570152087.db2.gz GALSPACHYSGICK-FSBKYBOJSA-N -2 0 452.544 3.371 50 0 JGAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2)n1 ZINC000001033585 194006684 /nfs/dbraw/zinc/00/66/84/194006684.db2.gz ANFHFIJUJISARM-UHFFFAOYSA-N -2 0 452.945 3.348 50 0 JGAARL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000008746702 554649824 /nfs/dbraw/zinc/64/98/24/554649824.db2.gz DVGWSLOMTDPWQI-UHFFFAOYSA-N -2 0 454.460 3.475 50 0 JGAARL CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000008762323 554662123 /nfs/dbraw/zinc/66/21/23/554662123.db2.gz UCQAWKBVOLUUHM-XUTJDZLESA-N -2 0 453.576 3.464 50 0 biogenic JGAARL COC(=O)c1sc(S(=O)(=O)[N-]c2ccc3c(c2)nc2n3CCCCC2)c(C(=O)[O-])c1C ZINC000008706387 569594312 /nfs/dbraw/zinc/59/43/12/569594312.db2.gz RXJMXHNDELDPTD-UHFFFAOYSA-N -2 0 463.537 3.418 50 0 JGAARL CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)[O-])C1 ZINC000035397298 569687865 /nfs/dbraw/zinc/68/78/65/569687865.db2.gz XKQFJUZYSUPVAJ-ZDUSSCGKSA-N -2 0 497.957 3.022 50 0 JGAARL O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21 ZINC000036359252 569772360 /nfs/dbraw/zinc/77/23/60/569772360.db2.gz GFFUOUKWPKGGRS-NRFANRHFSA-N -2 0 487.354 3.221 50 0 JGAARL O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000001116095 194030032 /nfs/dbraw/zinc/03/00/32/194030032.db2.gz BQYYUPAFHCWLTA-DLBZAZTESA-N -2 0 452.492 3.036 50 0 JGAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2c3ccccc3oc2C(=O)N2CCOCC2)c1C ZINC000009881849 195009754 /nfs/dbraw/zinc/00/97/54/195009754.db2.gz UPLOYDKPSPFQRX-UHFFFAOYSA-N -2 0 458.492 3.021 50 0 JGAARL COc1cc(C=CC(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2-c2n[nH]c(C3CC3)n2)c1OC ZINC000012788123 195129630 /nfs/dbraw/zinc/12/96/30/195129630.db2.gz RTDKQZGCCCUJLH-JXMROGBWSA-N -2 0 470.507 3.265 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])c1C ZINC000035397865 523632079 /nfs/dbraw/zinc/63/20/79/523632079.db2.gz DOBOIRGGRTVIBO-UHFFFAOYSA-N -2 0 463.585 3.154 50 0 JGAARL C[C@@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)C1 ZINC000012508421 524244855 /nfs/dbraw/zinc/24/48/55/524244855.db2.gz ZPPBRJGZCRFHEJ-CYBMUJFWSA-N -2 0 472.972 3.260 50 0 JGAARL O=C([O-])c1[nH]c2ccc(I)cc2c1CCNC(=O)c1ccccc1C(=O)[O-] ZINC000002206729 526340283 /nfs/dbraw/zinc/34/02/83/526340283.db2.gz UYTDAGIWPCYKAK-UHFFFAOYSA-N -2 0 478.242 3.141 50 0 JGAARL COC(=O)c1sccc1S(=O)(=O)[N-]c1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1C ZINC000022021297 555862806 /nfs/dbraw/zinc/86/28/06/555862806.db2.gz IAQDXOPBUCFIIZ-UHFFFAOYSA-N -2 0 496.588 3.453 50 0 JGAARL CCN(CC)C(=O)CN(C)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)c(C(=O)[O-])c1 ZINC000033007312 569615388 /nfs/dbraw/zinc/61/53/88/569615388.db2.gz JQHTZMWDRUMTKQ-UHFFFAOYSA-N -2 0 483.974 3.152 50 0 JGAARL CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)c1C ZINC000064844253 569638265 /nfs/dbraw/zinc/63/82/65/569638265.db2.gz DRJKUCFZOXIXST-UHFFFAOYSA-N -2 0 493.536 3.371 50 0 JGAARL CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])C1 ZINC000035397290 569687905 /nfs/dbraw/zinc/68/79/05/569687905.db2.gz OFWVYQVEVFBFHN-NSHDSACASA-N -2 0 473.960 3.075 50 0 JGAARL Cn1cc([C@@H](C(=O)[O-])N2CCN(c3nsc4ccccc43)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036367212 569773145 /nfs/dbraw/zinc/77/31/45/569773145.db2.gz CWZGMCCVAFQGFU-FQEVSTJZSA-N -2 0 450.520 3.434 50 0 JGAARL O=C([O-])C[C@@H](C(=O)[O-])c1ccc(OCCCCOc2ccc([C@H](CC(=O)[O-])C(=O)[O-])cc2)cc1 ZINC000012429068 527624930 /nfs/dbraw/zinc/62/49/30/527624930.db2.gz BECUWYXLSJSOBH-BGYRXZFFSA-N -4 0 474.462 3.210 50 0 biogenic JGAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000002116994 554053739 /nfs/dbraw/zinc/05/37/39/554053739.db2.gz YRQBQYGXTWDHEN-MRXNPFEDSA-N -2 0 450.274 3.468 50 0 biogenic JGAARL COc1cccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3C2=O)c1 ZINC000002189914 554085262 /nfs/dbraw/zinc/08/52/62/554085262.db2.gz COMFTCMRZNWDTF-UHFFFAOYSA-N -2 0 460.398 3.145 50 0 JGAARL CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000008762321 554662175 /nfs/dbraw/zinc/66/21/75/554662175.db2.gz UCQAWKBVOLUUHM-OWKNAWEFSA-N -2 0 453.576 3.464 50 0 biogenic JGAARL Cc1ccc(Oc2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)cc1 ZINC000023144767 556022977 /nfs/dbraw/zinc/02/29/77/556022977.db2.gz APOPWAOOWHTIAP-UHFFFAOYSA-N -2 0 468.487 3.398 50 0 JGAARL CCOC(=O)[C@@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C(C)C)cc2)C1 ZINC000064843660 569638161 /nfs/dbraw/zinc/63/81/61/569638161.db2.gz JMVOZSHODQYBST-QGZVFWFLSA-N -2 0 475.567 3.484 50 0 JGAARL Cc1nn(C)c(C)c1CCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C)c1 ZINC000064844110 569638392 /nfs/dbraw/zinc/63/83/92/569638392.db2.gz PKERRNXYLFYSIY-UHFFFAOYSA-N -2 0 471.583 3.308 50 0 JGAARL Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000035397777 569688199 /nfs/dbraw/zinc/68/81/99/569688199.db2.gz FBJCAWMMYCGLBW-UHFFFAOYSA-N -2 0 475.546 3.139 50 0 JGAARL Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397781 569688312 /nfs/dbraw/zinc/68/83/12/569688312.db2.gz OVAJQRCUQCLIMH-UHFFFAOYSA-N -2 0 493.536 3.278 50 0 JGAARL Cc1nonc1CN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036365941 569773022 /nfs/dbraw/zinc/77/30/22/569773022.db2.gz LNQCOSZFQWZLFC-XMMPIXPASA-N -2 0 489.532 3.023 50 0 JGAARL N#C[C@@]1(C(=O)[O-])[C@H]2C=CC(C(=O)[O-])=CN2[C@H](C(=O)Oc2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000252637783 570090140 /nfs/dbraw/zinc/09/01/40/570090140.db2.gz XVZGHLISDQJTCJ-MTXNFPGFSA-N -2 0 464.861 3.215 50 0 JGAARL COc1ccc2cc([C@H](CC(=O)[O-])c3c(O)c(C(C)=O)c([O-])c4c(C)cc(=O)oc43)c(=O)n(C)c2c1 ZINC000253405554 570097135 /nfs/dbraw/zinc/09/71/35/570097135.db2.gz IIWWKUHPMDBEHB-HNNXBMFYSA-N -2 0 493.468 3.182 50 0 JGAARL