smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1[O-] ZINC000001135106 194041599 /nfs/dbraw/zinc/04/15/99/194041599.db2.gz UUPJXPTZRWMOST-QGZVFWFLSA-N -1 3 462.369 3.985 50 0 JHAAHM CC1(C)CC(=O)c2cc(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)c(=O)n(-c3ccc(Cl)cc3)c2C1 ZINC000001150960 194050678 /nfs/dbraw/zinc/05/06/78/194050678.db2.gz GXQIWDNJFXPUGF-UHFFFAOYSA-N -1 3 489.915 3.782 50 0 JHAAHM O=C(CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O)Nc1ccc(F)cc1 ZINC000001172139 194060735 /nfs/dbraw/zinc/06/07/35/194060735.db2.gz SWORHMKQEQKKML-NVNXTCNLSA-N -1 3 498.273 3.811 50 0 JHAAHM O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccco2)c1 ZINC000003022542 194209420 /nfs/dbraw/zinc/20/94/20/194209420.db2.gz GQZRZFOLDIAVSP-UHFFFAOYSA-N -1 3 453.289 3.912 50 0 JHAAHM O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1[O-])c1cc2ccccc2o1 ZINC000003295301 194269880 /nfs/dbraw/zinc/26/98/80/194269880.db2.gz PQRMYAFXLZHLNN-UHFFFAOYSA-N -1 3 465.483 3.657 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2C)cc1 ZINC000003326171 194283163 /nfs/dbraw/zinc/28/31/63/194283163.db2.gz CKLXYYQENIMWAC-UHFFFAOYSA-N -1 3 483.565 3.906 50 0 JHAAHM COc1cc(OC)cc(C(=O)[N-]n2cc(C(=O)Nc3ccccc3F)c3ccccc3c2=O)c1 ZINC000004757306 194394796 /nfs/dbraw/zinc/39/47/96/194394796.db2.gz ZJEMVKKICDKUTD-UHFFFAOYSA-N -1 3 461.449 3.794 50 0 JHAAHM CCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)[N-]C4CC4)c(Cl)cc3Cl)cc2)CC1 ZINC000009910223 195021191 /nfs/dbraw/zinc/02/11/91/195021191.db2.gz VDPGSPAVEBDJDG-UHFFFAOYSA-N -1 3 497.448 3.828 50 0 JHAAHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCCNC(=O)C(C)C)c2)cc1 ZINC000012605102 195050121 /nfs/dbraw/zinc/05/01/21/195050121.db2.gz AYFBTWCUCMGDJG-UHFFFAOYSA-N -1 3 459.612 3.640 50 0 JHAAHM COc1ccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)N(C)C)cc1 ZINC000012604912 195050155 /nfs/dbraw/zinc/05/01/55/195050155.db2.gz RLBWIVOWSXUGFW-HSZRJFAPSA-N -1 3 453.564 3.529 50 0 JHAAHM CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)c1ccco1 ZINC000012605303 195050582 /nfs/dbraw/zinc/05/05/82/195050582.db2.gz XSPGBFQGQAPVEU-LJQANCHMSA-N -1 3 492.395 3.876 50 0 JHAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCC(C)(C)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000012611688 195054178 /nfs/dbraw/zinc/05/41/78/195054178.db2.gz NDOGKVJQVFREKT-KDURUIRLSA-N -1 3 489.638 3.504 50 0 JHAAHM C[C@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012631376 195063758 /nfs/dbraw/zinc/06/37/58/195063758.db2.gz VWOIGLWBTJMQCU-KRWDZBQOSA-N -1 3 485.635 3.993 50 0 JHAAHM C[C@@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012631372 195063762 /nfs/dbraw/zinc/06/37/62/195063762.db2.gz VWOIGLWBTJMQCU-QGZVFWFLSA-N -1 3 485.635 3.993 50 0 JHAAHM O=C(COC(=O)c1ccc([N-]S(=O)(=O)/C=C/c2ccccc2)cc1)Nc1ccc(Cl)cn1 ZINC000012813543 195145787 /nfs/dbraw/zinc/14/57/87/195145787.db2.gz DUCFAMDZXPPIKS-OUKQBFOZSA-N -1 3 471.922 3.943 50 0 JHAAHM COc1ccc(CC[N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1OC ZINC000020977545 195258578 /nfs/dbraw/zinc/25/85/78/195258578.db2.gz MIPQZMFUKCCAOE-UHFFFAOYSA-N -1 3 462.471 3.960 50 0 JHAAHM Cc1noc2nc(-c3ccccc3F)cc(C(=O)Nc3cccc([C@@]4(C)NC(=O)[N-]C4=O)c3)c12 ZINC000058982643 195386876 /nfs/dbraw/zinc/38/68/76/195386876.db2.gz VPHOZTQXGQJHCR-XMMPIXPASA-N -1 3 459.437 3.644 50 0 JHAAHM CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064941632 518402050 /nfs/dbraw/zinc/40/20/50/518402050.db2.gz HBMJTKZGDLOWQD-SFHVURJKSA-N -1 3 492.529 3.797 50 0 JHAAHM CCCCN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033033387 520394127 /nfs/dbraw/zinc/39/41/27/520394127.db2.gz JOFCESNAIVXCEQ-UHFFFAOYSA-N -1 3 472.655 3.893 50 0 JHAAHM CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)cc21 ZINC000033129784 520462770 /nfs/dbraw/zinc/46/27/70/520462770.db2.gz GOOJGUBCYJBGMQ-UHFFFAOYSA-N -1 3 465.978 4.000 50 0 JHAAHM CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC=C1C(=O)[N-]C(=O)c2ccccc21 ZINC000016720213 520697852 /nfs/dbraw/zinc/69/78/52/520697852.db2.gz BBEFSTSMBNMLCD-CAPFRKAQSA-N -1 3 470.595 3.652 50 0 JHAAHM CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc([O-])c(I)c2)NC(=O)N1 ZINC000016448311 520811973 /nfs/dbraw/zinc/81/19/73/520811973.db2.gz QHLYXCCXMPGGAU-INIZCTEOSA-N -1 3 483.693 3.917 50 0 JHAAHM CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccco3)c2)cc1 ZINC000016045789 521514689 /nfs/dbraw/zinc/51/46/89/521514689.db2.gz OPBOVUFRBXIHTO-UHFFFAOYSA-N -1 3 462.911 3.841 50 0 JHAAHM CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c1csc2[N-]C(=O)c1cn(C)nc1OC ZINC000048984956 521601486 /nfs/dbraw/zinc/60/14/86/521601486.db2.gz CAWMUMCNFRPHDI-UHFFFAOYSA-N -1 3 495.561 3.742 50 0 JHAAHM CCOC(=O)c1sc2[n-]c(CN(Cc3ccccc3)C[C@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206646 521618260 /nfs/dbraw/zinc/61/82/60/521618260.db2.gz ZKFNRQDYNUZAJL-IBGZPJMESA-N -1 3 487.622 3.505 50 0 JHAAHM COCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)nc1 ZINC000065063350 523369011 /nfs/dbraw/zinc/36/90/11/523369011.db2.gz GPSYXSKFPHULFS-UHFFFAOYSA-N -1 3 459.499 3.580 50 0 JHAAHM COC(=O)[C@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F ZINC000008855115 523827580 /nfs/dbraw/zinc/82/75/80/523827580.db2.gz KSYAKGYIORDJJT-KRWDZBQOSA-N -1 3 466.334 3.867 50 0 JHAAHM COc1ccc(CC(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2OC)cc1 ZINC000015913915 523908241 /nfs/dbraw/zinc/90/82/41/523908241.db2.gz KBXCYEVXRDEVQR-UHFFFAOYSA-N -1 3 456.520 3.694 50 0 JHAAHM COCC[N-]S(=O)(=O)c1ccc(-c2ccc(C(=O)NCc3ccc(SC)cc3)cc2)s1 ZINC000064999737 523959140 /nfs/dbraw/zinc/95/91/40/523959140.db2.gz GNNIGSRMEXSPCD-UHFFFAOYSA-N -1 3 476.645 3.992 50 0 JHAAHM COc1ccc(Cl)cc1NC(=O)CSc1nc2c(cnn2-c2ccccc2OC)c(=O)[n-]1 ZINC000021716235 524227360 /nfs/dbraw/zinc/22/73/60/524227360.db2.gz CBGGJFACTKVOEO-UHFFFAOYSA-N -1 3 471.926 3.923 50 0 JHAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2N2CCNCC2)cc1C ZINC000033033594 524321332 /nfs/dbraw/zinc/32/13/32/524321332.db2.gz KEDLIFNUKIJCNQ-GOSISDBHSA-N -1 3 484.666 3.694 50 0 JHAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C)c3)[n-]c(=O)c2C1 ZINC000020467757 524456568 /nfs/dbraw/zinc/45/65/68/524456568.db2.gz ABYKNDMSHPDIPT-UHFFFAOYSA-N -1 3 450.564 3.788 50 0 JHAAHM Cc1cccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4ccccc4Cl)C2)[n-]c3=O)c1 ZINC000008611596 524496063 /nfs/dbraw/zinc/49/60/63/524496063.db2.gz RHZGJTODWXMWIC-KRWDZBQOSA-N -1 3 462.941 3.545 50 0 JHAAHM Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccccc3Cl)ccc2N2CCNCC2)c1 ZINC000033034073 524808293 /nfs/dbraw/zinc/80/82/93/524808293.db2.gz KNLCAEZYVMSPAT-UHFFFAOYSA-N -1 3 499.036 3.789 50 0 JHAAHM CS(=O)(=O)[N-]c1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 ZINC000009245190 525216676 /nfs/dbraw/zinc/21/66/76/525216676.db2.gz UVXZZTWSWYVXRH-UHFFFAOYSA-N -1 3 468.560 3.933 50 0 JHAAHM C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2COc3ccccc3O2)c1)c1ccccc1 ZINC000043191024 525326684 /nfs/dbraw/zinc/32/66/84/525326684.db2.gz BANJRRMLIGHKQM-APWZRJJASA-N -1 3 486.977 3.949 50 0 JHAAHM Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064941478 525533847 /nfs/dbraw/zinc/53/38/47/525533847.db2.gz NQEHTVNGAHRPFE-QGZVFWFLSA-N -1 3 464.519 3.903 50 0 JHAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000033253729 525605363 /nfs/dbraw/zinc/60/53/63/525605363.db2.gz KXGCTOKUELIDDY-IBGZPJMESA-N -1 3 457.596 3.806 50 0 JHAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)N[C@H](C)[C@@H]3CCCO3)c2)c1 ZINC000012521216 525982018 /nfs/dbraw/zinc/98/20/18/525982018.db2.gz NFVUQISRTIWDCA-KUHUBIRLSA-N -1 3 467.385 3.856 50 0 JHAAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2cc3c(c(Cl)c2)OCO3)CCO1 ZINC000096231190 534900316 /nfs/dbraw/zinc/90/03/16/534900316.db2.gz GTVRTUDPFSMKMQ-DIFFPNOSSA-N -1 3 451.932 3.876 50 0 JHAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3F)cn2CC(=O)N2CCCC2)n1 ZINC000033307529 526300175 /nfs/dbraw/zinc/30/01/75/526300175.db2.gz JOJHTYGAILDAEI-UHFFFAOYSA-N -1 3 466.535 3.621 50 0 JHAAHM O=C([N-]c1ccc(F)c(F)c1)c1nnc([C@H]2CCCN2S(=O)(=O)c2cccc(F)c2)s1 ZINC000064941360 527197247 /nfs/dbraw/zinc/19/72/47/527197247.db2.gz KEXHAANUVJXNJX-MRXNPFEDSA-N -1 3 468.482 3.734 50 0 JHAAHM O=C([N-]c1ccc(F)cc1F)c1nnc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 ZINC000033273313 527212331 /nfs/dbraw/zinc/21/23/31/527212331.db2.gz NILGMQGAPBZIQC-UHFFFAOYSA-N -1 3 482.509 3.776 50 0 JHAAHM O=C([N-]c1ccccc1F)c1nnc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 ZINC000033273288 527422730 /nfs/dbraw/zinc/42/27/30/527422730.db2.gz CDXLOJNCNBOZGU-UHFFFAOYSA-N -1 3 464.519 3.637 50 0 JHAAHM Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@]3([O-])C(F)(F)F)cc2)c(C)c1Br ZINC000000652857 553733722 /nfs/dbraw/zinc/73/37/22/553733722.db2.gz MUDROFVVGAGUDR-KRWDZBQOSA-N -1 3 459.266 3.783 50 0 JHAAHM COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1[O-] ZINC000000727835 553774534 /nfs/dbraw/zinc/77/45/34/553774534.db2.gz MQUWOZZPEKFACD-LJQANCHMSA-N -1 3 475.339 3.919 50 0 biogenic,in-vitro JHAAHM COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000940469 553876451 /nfs/dbraw/zinc/87/64/51/553876451.db2.gz RWKYNPGLHQSBME-GOSISDBHSA-N -1 3 486.326 3.691 50 0 JHAAHM CCOC(=O)c1c(C)c(C(=O)N2CCCCC2)sc1[N-]C(=O)[C@](F)(OC)C(F)(F)F ZINC000002190842 554085935 /nfs/dbraw/zinc/08/59/35/554085935.db2.gz VKWWKRHNXHIQLV-KRWDZBQOSA-N -1 3 454.442 3.672 50 0 JHAAHM C[C@@H]1CCCN(C(=O)C2CCC(C[N-]S(=O)(=O)c3ccc(Br)s3)CC2)C1 ZINC000002498847 554229028 /nfs/dbraw/zinc/22/90/28/554229028.db2.gz MUDHZQYYZBWLPY-WLYUNCDWSA-N -1 3 463.463 3.854 50 0 JHAAHM O=C(NCc1cccs1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000002498894 554229205 /nfs/dbraw/zinc/22/92/05/554229205.db2.gz GSAMDHSXIWYJHV-HNNXBMFYSA-N -1 3 485.450 3.778 50 0 JHAAHM CCOC(=O)c1ccc(NC(=O)CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[n-]2)cc1 ZINC000002717924 554303101 /nfs/dbraw/zinc/30/31/01/554303101.db2.gz BPPDWZRGNJRDCN-UHFFFAOYSA-N -1 3 463.519 3.737 50 0 JHAAHM Cc1cc2c(nc(C)n([N-]C(=O)Cn3nc(C(F)F)c(Br)c3C3CC3)c2=O)s1 ZINC000002786835 554344881 /nfs/dbraw/zinc/34/48/81/554344881.db2.gz TVPHBGGOHCIGHF-UHFFFAOYSA-N -1 3 472.315 3.619 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2cccc(N[C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)c2)cc1 ZINC000008825205 554713152 /nfs/dbraw/zinc/71/31/52/554713152.db2.gz BGMGJSIMVYNFMU-QFIPXVFZSA-N -1 3 479.558 3.857 50 0 JHAAHM C[C@H](c1nnc(SCC(=O)c2ccc([N-]S(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1)N(C)C ZINC000008826147 554715471 /nfs/dbraw/zinc/71/54/71/554715471.db2.gz PLWOWDAOXHCNSA-CQSZACIVSA-N -1 3 494.042 3.890 50 0 JHAAHM COc1ccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1Cn1nnc2ccccc21 ZINC000008837257 554737882 /nfs/dbraw/zinc/73/78/82/554737882.db2.gz RLNKKIKRXDRZKK-XUZZJYLKSA-N -1 3 453.502 3.658 50 0 biogenic JHAAHM Cc1ccc(Cc2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)c(C)c1 ZINC000008922517 554819302 /nfs/dbraw/zinc/81/93/02/554819302.db2.gz YYOLVUPHRCCMKR-UHFFFAOYSA-N -1 3 468.579 3.950 50 0 JHAAHM CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(Cc3ccc(OC)cc3)o2)cc1 ZINC000008923385 554820468 /nfs/dbraw/zinc/82/04/68/554820468.db2.gz XHDOOORSGYFFEK-LJQANCHMSA-N -1 3 484.578 3.875 50 0 JHAAHM CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)cc1 ZINC000008923654 554820951 /nfs/dbraw/zinc/82/09/51/554820951.db2.gz PIDYIHBMJVRBEG-CQSZACIVSA-N -1 3 492.981 3.803 50 0 JHAAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2ccc(C)cc2)N[C@@H]3c2ccccc2F)cc1 ZINC000008983859 554847966 /nfs/dbraw/zinc/84/79/66/554847966.db2.gz RKWWFHVUYIASKT-SMIHKQSGSA-N -1 3 473.504 3.793 50 0 JHAAHM O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000009049753 554871410 /nfs/dbraw/zinc/87/14/10/554871410.db2.gz VOLFAVFEILZKOH-UHFFFAOYSA-N -1 3 464.522 3.785 50 0 JHAAHM Cc1ccc([C@@H](C)C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4F)c(=O)[n-]3)CC2)cc1 ZINC000009202240 554972694 /nfs/dbraw/zinc/97/26/94/554972694.db2.gz XRVFGYNSZVZKGW-QGZVFWFLSA-N -1 3 474.540 3.932 50 0 JHAAHM Cc1ccc(CC(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)CC2)cc1 ZINC000009250995 555024516 /nfs/dbraw/zinc/02/45/16/555024516.db2.gz VJVCYYWVXKPAHB-UHFFFAOYSA-N -1 3 456.550 3.541 50 0 JHAAHM CC(=O)[C@@H]1C(=C([O-])c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000009309813 555085342 /nfs/dbraw/zinc/08/53/42/555085342.db2.gz MNWPLQCHKQSOJI-JPYYHWIRSA-N -1 3 453.473 3.783 50 0 JHAAHM O=c1cc(CSc2nc3ccccc3s2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]1 ZINC000009355729 555120533 /nfs/dbraw/zinc/12/05/33/555120533.db2.gz LGNUGNGOXNFNBA-UHFFFAOYSA-N -1 3 493.614 3.723 50 0 JHAAHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 ZINC000009356496 555121608 /nfs/dbraw/zinc/12/16/08/555121608.db2.gz IBCULNSPYSWYOL-UHFFFAOYSA-N -1 3 465.575 3.523 50 0 JHAAHM Cc1nc2ccccc2n1CCNC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009377143 555138662 /nfs/dbraw/zinc/13/86/62/555138662.db2.gz YAONNXRSCBYHRA-UHFFFAOYSA-N -1 3 466.538 3.644 50 0 JHAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)ccc2C)cc1 ZINC000009468779 555249402 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O=c1oc2cc(S(=O)(=O)[N-]c3ccc(F)cc3Cl)ccc2n1Cc1noc(C2CCC2)n1 ZINC000064946971 527500062 /nfs/dbraw/zinc/50/00/62/527500062.db2.gz AEVMQBKZFLOSKB-UHFFFAOYSA-N -1 3 478.889 3.887 50 0 JHAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)Nc1ccc2c(c1)OCO2 ZINC000002717857 554303090 /nfs/dbraw/zinc/30/30/90/554303090.db2.gz UDPUAAGOYHWHCD-UHFFFAOYSA-N -1 3 455.883 3.634 50 0 JHAAHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1 ZINC000002875807 554398364 /nfs/dbraw/zinc/39/83/64/554398364.db2.gz PLEGMSHPXQSZAH-UHFFFAOYSA-N -1 3 460.939 3.845 50 0 JHAAHM CCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1[O-] ZINC000006181067 554515681 /nfs/dbraw/zinc/51/56/81/554515681.db2.gz MTFHUODUFVAPAG-UHFFFAOYSA-N -1 3 467.591 3.585 50 0 JHAAHM CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3cccc(C)c3)cc2c1[O-] ZINC000006296702 554528134 /nfs/dbraw/zinc/52/81/34/554528134.db2.gz SRVSALFTTOUQHX-UHFFFAOYSA-N -1 3 455.580 3.924 50 0 JHAAHM COc1ccc(-n2c3cc(=O)c(-c4ccccc4)nn3c([O-])c(Cc3ccccc3)c2=O)cc1 ZINC000008384770 554567798 /nfs/dbraw/zinc/56/77/98/554567798.db2.gz HCEDIHNRAXSTDF-UHFFFAOYSA-O -1 3 452.490 3.649 50 0 JHAAHM COc1ccc(-n2c([O-])c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)c(=O)cc32)cc1 ZINC000008384770 554567800 /nfs/dbraw/zinc/56/78/00/554567800.db2.gz HCEDIHNRAXSTDF-UHFFFAOYSA-O -1 3 452.490 3.649 50 0 JHAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1Cn1nnc2ccccc21 ZINC000008837258 554737828 /nfs/dbraw/zinc/73/78/28/554737828.db2.gz RLNKKIKRXDRZKK-URXFXBBRSA-N -1 3 453.502 3.658 50 0 biogenic JHAAHM CCOC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1OC)c1ccc(OC)cc1 ZINC000008868253 554761959 /nfs/dbraw/zinc/76/19/59/554761959.db2.gz BHHREFFGHRFMNW-HNNXBMFYSA-N -1 3 462.351 3.983 50 0 JHAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 ZINC000009032387 554867453 /nfs/dbraw/zinc/86/74/53/554867453.db2.gz WYJGRTWBYUSOEM-DEOSSOPVSA-N -1 3 453.454 3.751 50 0 JHAAHM CC[C@@H](C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)CC1)c1ccccc1 ZINC000009250516 555023961 /nfs/dbraw/zinc/02/39/61/555023961.db2.gz KGYANJCDIQTQOR-OAQYLSRUSA-N -1 3 456.550 3.875 50 0 JHAAHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)cc1 ZINC000009356491 555121644 /nfs/dbraw/zinc/12/16/44/555121644.db2.gz MQNMHESVARQCOW-UHFFFAOYSA-N -1 3 454.548 3.542 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)c(C)c2)cc1 ZINC000009356513 555121940 /nfs/dbraw/zinc/12/19/40/555121940.db2.gz FJANNMHNADHBNN-UHFFFAOYSA-N -1 3 470.547 3.508 50 0 JHAAHM COc1ccc(CNC(=O)[C@H](C)SCc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)cn1 ZINC000009376472 555137312 /nfs/dbraw/zinc/13/73/12/555137312.db2.gz ZQLPDTJTAPECOJ-AWEZNQCLSA-N -1 3 466.588 3.993 50 0 JHAAHM O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000009377266 555138616 /nfs/dbraw/zinc/13/86/16/555138616.db2.gz VMMINZFOCZKKRF-NRFANRHFSA-N -1 3 488.009 3.978 50 0 JHAAHM CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccco3)o2)cc1 ZINC000009427874 555193242 /nfs/dbraw/zinc/19/32/42/555193242.db2.gz FLVKOXHQUSELAQ-UHFFFAOYSA-N -1 3 452.492 3.793 50 0 JHAAHM CCOc1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccc(Cl)cc2)cc1 ZINC000009490148 555265195 /nfs/dbraw/zinc/26/51/95/555265195.db2.gz DFYJYBWOHMIELL-UHFFFAOYSA-N -1 3 455.927 3.892 50 0 JHAAHM CCOc1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccc(Cl)cc2)cc1 ZINC000009490148 555265198 /nfs/dbraw/zinc/26/51/98/555265198.db2.gz DFYJYBWOHMIELL-UHFFFAOYSA-N -1 3 455.927 3.892 50 0 JHAAHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1 ZINC000009667876 555381393 /nfs/dbraw/zinc/38/13/93/555381393.db2.gz DZJFXTTVNIEPSU-UHFFFAOYSA-N -1 3 479.602 3.832 50 0 JHAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000009668637 555382563 /nfs/dbraw/zinc/38/25/63/555382563.db2.gz XQMHJMCOKCWVFS-UHFFFAOYSA-N -1 3 465.575 3.523 50 0 JHAAHM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cc1 ZINC000009672363 555394471 /nfs/dbraw/zinc/39/44/71/555394471.db2.gz UEFZPEJVBNVLBO-QHCPKHFHSA-N -1 3 481.574 3.850 50 0 JHAAHM CCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692561 555420287 /nfs/dbraw/zinc/42/02/87/555420287.db2.gz KDRWMZITPLFNCX-LJQANCHMSA-N -1 3 482.587 3.618 50 0 JHAAHM CCN(CC)c1ccc(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)c(C)c1 ZINC000009694088 555424306 /nfs/dbraw/zinc/42/43/06/555424306.db2.gz MJQZJCSRXFYZFS-FQEVSTJZSA-N -1 3 475.640 3.788 50 0 JHAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(Cl)ccc1N(CCCOc1cccc(C)c1)C2=O ZINC000010335748 555691049 /nfs/dbraw/zinc/69/10/49/555691049.db2.gz CWKQJGUSWPWVQA-HSZRJFAPSA-N -1 3 486.981 3.619 50 0 JHAAHM CCOC(=O)c1c([N-]C(=O)COC(=O)c2cc3ccc(F)cc3nc2C)oc(C)c1C(C)=O ZINC000010924304 555747744 /nfs/dbraw/zinc/74/77/44/555747744.db2.gz VLLPXENPQSKTSU-UHFFFAOYSA-N -1 3 456.426 3.759 50 0 JHAAHM Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccc(Cl)c(C(F)(F)F)c1 ZINC000011998396 555881131 /nfs/dbraw/zinc/88/11/31/555881131.db2.gz FPPBBOBWWKTEKS-UHFFFAOYSA-N -1 3 496.916 3.843 50 0 JHAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(C(N)=O)cc3)c2)c1 ZINC000015498497 555911427 /nfs/dbraw/zinc/91/14/27/555911427.db2.gz VNFJZGBOAFMJHA-UHFFFAOYSA-N -1 3 488.363 3.910 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)C[C@@H](C)NC(=O)c3ccccc3)ccc2C)cc1 ZINC000022868538 555962806 /nfs/dbraw/zinc/96/28/06/555962806.db2.gz GNCBBHNYVFCLSP-GOSISDBHSA-N -1 3 481.574 3.952 50 0 JHAAHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3cc(C(N)=O)n(C)c3)c2)cc1 ZINC000012521457 555992989 /nfs/dbraw/zinc/99/29/89/555992989.db2.gz FENOHDHVQYWTKC-UHFFFAOYSA-N -1 3 468.579 3.828 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1 ZINC000012526321 555994817 /nfs/dbraw/zinc/99/48/17/555994817.db2.gz NHCILWCCBOHEKL-UHFFFAOYSA-N -1 3 479.602 3.890 50 0 JHAAHM COc1ccc(-c2nc3sc(CC[N-]S(=O)(=O)c4ccc(F)cc4F)c(C)n3n2)cc1 ZINC000015823661 556012386 /nfs/dbraw/zinc/01/23/86/556012386.db2.gz MXTVCFZQXOLRNS-UHFFFAOYSA-N -1 3 464.519 3.574 50 0 JHAAHM COc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3cc(Cl)ccc3C)[n-]c2=O)cc1 ZINC000015882087 556054811 /nfs/dbraw/zinc/05/48/11/556054811.db2.gz QPYCWBUMXXBMSX-UHFFFAOYSA-N -1 3 470.942 3.517 50 0 JHAAHM Cc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000023956344 556105235 /nfs/dbraw/zinc/10/52/35/556105235.db2.gz SJXBRGWDDJJELF-UHFFFAOYSA-N -1 3 497.592 3.697 50 0 JHAAHM O=C(c1ccco1)N1CCN(Cc2nc(=O)c3c(-c4ccc(Br)cc4)csc3[n-]2)CC1 ZINC000023956788 556105887 /nfs/dbraw/zinc/10/58/87/556105887.db2.gz IEXWSQNWUTVGRF-UHFFFAOYSA-N -1 3 499.390 3.965 50 0 JHAAHM Cc1ccc(-c2csc3[n-]c(CSCC(=O)Nc4ccc(C(N)=O)cc4)nc(=O)c23)s1 ZINC000012939340 556153389 /nfs/dbraw/zinc/15/33/89/556153389.db2.gz FCCURDZNTOJWOX-UHFFFAOYSA-N -1 3 470.601 3.992 50 0 JHAAHM CCN(CC)c1ccc(-c2nnc(SCC(=O)c3ccc([N-]S(C)(=O)=O)cc3)n2C)cc1 ZINC000025017975 556172615 /nfs/dbraw/zinc/17/26/15/556172615.db2.gz GEYZCVCNGSQBRM-UHFFFAOYSA-N -1 3 473.624 3.675 50 0 JHAAHM COC(=O)c1ccc(NC(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[n-]2)cc1 ZINC000016942196 556181074 /nfs/dbraw/zinc/18/10/74/556181074.db2.gz JRLZJAQFRUYRIZ-UHFFFAOYSA-N -1 3 469.910 3.692 50 0 JHAAHM CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000013002695 556195559 /nfs/dbraw/zinc/19/55/59/556195559.db2.gz IYMYLWYISDFUDJ-UHFFFAOYSA-N -1 3 492.022 3.981 50 0 JHAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000018176586 556298366 /nfs/dbraw/zinc/29/83/66/556298366.db2.gz NSOLINBOXUOZHN-LGVFNWMJSA-N -1 3 478.476 3.903 50 0 JHAAHM Cc1cc(S(=O)(=O)[C@@H](C[N-]S(=O)(=O)Cc2ccccc2Cl)c2cccnc2)ccc1F ZINC000019797378 556375436 /nfs/dbraw/zinc/37/54/36/556375436.db2.gz QJCUMXVQENWNKH-NRFANRHFSA-N -1 3 482.986 3.817 50 0 JHAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)NCCNC(=O)c3ccccc3)ccc2C)c(C)c1 ZINC000031021873 556391066 /nfs/dbraw/zinc/39/10/66/556391066.db2.gz ICMMMWUIZMXUGY-UHFFFAOYSA-N -1 3 479.602 3.881 50 0 JHAAHM COC(=O)C1CCN(C(=O)[C@@H](C)SCc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)CC1 ZINC000032819043 556503437 /nfs/dbraw/zinc/50/34/37/556503437.db2.gz DTGQYGVEPFMPQC-CQSZACIVSA-N -1 3 471.604 3.685 50 0 JHAAHM CCCCS(=O)(=O)Nc1ccc(Cl)c([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 ZINC000032926223 556543236 /nfs/dbraw/zinc/54/32/36/556543236.db2.gz SURJDPZGLGOECW-UHFFFAOYSA-N -1 3 471.988 3.567 50 0 JHAAHM Cc1cccc(C)c1NC(=O)[C@@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000008598755 562945187 /nfs/dbraw/zinc/94/51/87/562945187.db2.gz CHUTVANWJDALHK-DEOSSOPVSA-N -1 3 463.559 3.846 50 0 JHAAHM Cc1ccc(NC(=O)[C@H]([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1C ZINC000008598808 562945194 /nfs/dbraw/zinc/94/51/94/562945194.db2.gz FRDAJUIDMGJDSY-XMMPIXPASA-N -1 3 463.559 3.846 50 0 JHAAHM COc1ccc(-n2c(=O)[n-]c(=O)c3c2NC(CC(C)C)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000008682841 562951581 /nfs/dbraw/zinc/95/15/81/562951581.db2.gz BMUXUMXLIIOZMM-UHFFFAOYSA-N -1 3 464.366 3.724 50 0 JHAAHM COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)N(C)C)cc1 ZINC000036384575 563128487 /nfs/dbraw/zinc/12/84/87/563128487.db2.gz QWRPMAPVJVSTLD-QHCPKHFHSA-N -1 3 471.554 3.668 50 0 JHAAHM Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC(C)CC3)c([O-])c2c1 ZINC000006181286 569588470 /nfs/dbraw/zinc/58/84/70/569588470.db2.gz CVABYUVMWAMQSH-UHFFFAOYSA-N -1 3 453.564 3.534 50 0 JHAAHM CC(C)c1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)N4CCCC4)c([O-])c3c2)cc1 ZINC000006181325 569588595 /nfs/dbraw/zinc/58/85/95/569588595.db2.gz WEUDJIKJGJVSEW-UHFFFAOYSA-N -1 3 453.564 3.713 50 0 JHAAHM Cc1nc2cc(C(=O)[N-]N3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)ccc2n1-c1ccccc1 ZINC000008707906 569594914 /nfs/dbraw/zinc/59/49/14/569594914.db2.gz MPSOUHQZHKUAMT-MHZLTWQESA-N -1 3 467.529 3.922 50 0 JHAAHM O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000008725659 569600248 /nfs/dbraw/zinc/60/02/48/569600248.db2.gz WULVTNXPEZZETO-OAQYLSRUSA-N -1 3 475.517 3.926 50 0 JHAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccco2)C1 ZINC000072314385 569701995 /nfs/dbraw/zinc/70/19/95/569701995.db2.gz LTOVHNHCXXVNQQ-HXUWFJFHSA-N -1 3 459.549 3.581 50 0 JHAAHM COc1ccc(C2(CNC(=O)Cc3c(C)c4ccc([O-])c(C)c4oc3=O)CCOCC2)cc1 ZINC000072325081 569702228 /nfs/dbraw/zinc/70/22/28/569702228.db2.gz AZUFCYJBGFBWDW-UHFFFAOYSA-N -1 3 451.519 3.531 50 0 biogenic JHAAHM COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000085653431 569714173 /nfs/dbraw/zinc/71/41/73/569714173.db2.gz ODEFEOIYGOHLIP-UHFFFAOYSA-N -1 3 486.937 3.967 50 0 JHAAHM COC(=O)C[C@@H](c1cnn2cccnc12)c1oc(CSc2cccc(F)c2)cc(=O)c1[O-] ZINC000095473790 569724079 /nfs/dbraw/zinc/72/40/79/569724079.db2.gz MFNNBRXJLSTSQF-INIZCTEOSA-N -1 3 455.467 3.515 50 0 JHAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCOCC4)n3)cc2)cc1 ZINC000095851180 569729092 /nfs/dbraw/zinc/72/90/92/569729092.db2.gz CPDCKQXQNUFGEJ-UHFFFAOYSA-N -1 3 453.568 3.728 50 0 JHAAHM CCN(Cc1ccccc1)Cc1cc(=O)[n-]c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1 ZINC000035926758 569730029 /nfs/dbraw/zinc/73/00/29/569730029.db2.gz 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CCOCCCNC(=O)c1ccc(OCc2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)cc1 ZINC000033114356 519895539 /nfs/dbraw/zinc/89/55/39/519895539.db2.gz MSKLFBSUTDAKOU-UHFFFAOYSA-N -1 3 476.505 3.804 50 0 JHAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(C)(C)CN3CC(=O)N2CCCC2)cc1 ZINC000033129739 521134620 /nfs/dbraw/zinc/13/46/20/521134620.db2.gz NDXNBBJIBVFPMV-UHFFFAOYSA-N -1 3 457.596 3.606 50 0 JHAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000033253753 521211515 /nfs/dbraw/zinc/21/15/15/521211515.db2.gz OLTXWMDEPOXJNY-IBGZPJMESA-N -1 3 487.622 3.897 50 0 JHAAHM COc1cc(C(=O)[N-]c2nnc([C@@H]3CC(=O)N(c4ccc(SC)cc4)C3)o2)cc(OC)c1OC ZINC000033291303 522167272 /nfs/dbraw/zinc/16/72/72/522167272.db2.gz PZUTUVBYOTVJHZ-CQSZACIVSA-N -1 3 484.534 3.590 50 0 JHAAHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000016393631 522272711 /nfs/dbraw/zinc/27/27/11/522272711.db2.gz PYYPMFUBFZHBRB-UHFFFAOYSA-N -1 3 454.504 3.600 50 0 JHAAHM 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CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)cc1 ZINC000033114184 518402125 /nfs/dbraw/zinc/40/21/25/518402125.db2.gz ZAFSLTRQVOAAAT-UHFFFAOYSA-N -1 3 488.566 3.700 50 0 JHAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC3CCCC3)ccc2N2CCNCC2)cc1 ZINC000033034270 519441726 /nfs/dbraw/zinc/44/17/26/519441726.db2.gz NOBOOWWWJDBTOK-UHFFFAOYSA-N -1 3 484.666 3.768 50 0 JHAAHM CC(C)CN(CC(C)C)C(=O)c1cc([N-]S(=O)(=O)c2ccccc2F)ccc1N1CCNCC1 ZINC000033121209 519713401 /nfs/dbraw/zinc/71/34/01/519713401.db2.gz JRGNOFYMAGZRHZ-UHFFFAOYSA-N -1 3 490.645 3.790 50 0 JHAAHM CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(CC)cc4)ccc3n2)CC1 ZINC000033256372 519859918 /nfs/dbraw/zinc/85/99/18/519859918.db2.gz MKZVRGUXVJCWJG-UHFFFAOYSA-N -1 3 482.606 3.828 50 0 JHAAHM CCCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)C(=O)Nc2ccc(Br)cc2)N1 ZINC000004112612 519946493 /nfs/dbraw/zinc/94/64/93/519946493.db2.gz YCZYPXPUGDWMMR-INIZCTEOSA-N -1 3 450.255 3.807 50 0 JHAAHM 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TVVFQHGCFLGEGA-HXUWFJFHSA-N -1 3 496.677 3.703 50 0 JHAAHM COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000011859650 555839225 /nfs/dbraw/zinc/83/92/25/555839225.db2.gz OUYUPEFSEAUGIP-TZRRMPRUSA-N -1 3 472.497 3.841 50 0 JHAAHM C[C@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020644054 555846010 /nfs/dbraw/zinc/84/60/10/555846010.db2.gz OGXHGKWODOUXIS-INIZCTEOSA-N -1 3 471.026 3.991 50 0 JHAAHM CC(C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)c1ccc2c(c1)OCCO2 ZINC000015027490 555865013 /nfs/dbraw/zinc/86/50/13/555865013.db2.gz ZTFWCYOGAHQOEP-OAQYLSRUSA-N -1 3 464.971 3.679 50 0 JHAAHM CN1CCN(Cn2c3ccc(S(=O)(=O)[N-]c4ccccc4Cl)cc3oc2=S)CC1 ZINC000022037065 555865231 /nfs/dbraw/zinc/86/52/31/555865231.db2.gz XHBCEWWLJPNQJE-UHFFFAOYSA-N -1 3 452.989 3.623 50 0 JHAAHM COc1ccc([C@H](CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)N(C)C)cc1 ZINC000015387769 555901927 /nfs/dbraw/zinc/90/19/27/555901927.db2.gz FBXXGUXANXDIMI-DEOSSOPVSA-N -1 3 467.591 3.837 50 0 JHAAHM O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21 ZINC000012323174 555952876 /nfs/dbraw/zinc/95/28/76/555952876.db2.gz SOIOSQZXXAPXKX-LJQANCHMSA-N -1 3 459.506 3.617 50 0 JHAAHM CSCC[C@@H]([N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NC1CCCC1 ZINC000023983390 556111476 /nfs/dbraw/zinc/11/14/76/556111476.db2.gz FZAXDZSHBQLGMA-CQSZACIVSA-N -1 3 458.955 3.818 50 0 JHAAHM Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000012974163 556166091 /nfs/dbraw/zinc/16/60/91/556166091.db2.gz WEWMEYBJPBYDDP-UHFFFAOYSA-N -1 3 475.929 3.957 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc3oc(=S)n(CN4C[C@H](C)O[C@@H](C)C4)c3c2)cc1 ZINC000025462616 556217285 /nfs/dbraw/zinc/21/72/85/556217285.db2.gz GFISAQAFJQPLBW-GJZGRUSLSA-N -1 3 463.581 3.840 50 0 JHAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)NCCc1cn2ccccc2n1 ZINC000025524786 556218987 /nfs/dbraw/zinc/21/89/87/556218987.db2.gz HPVVJLPKEPHNOW-UHFFFAOYSA-N -1 3 452.511 3.555 50 0 JHAAHM C[C@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)[N-]C1=O)C(=O)Nc1cccc2ccccc21 ZINC000013061613 556256923 /nfs/dbraw/zinc/25/69/23/556256923.db2.gz WBDJVYACFLPPFB-ODCWNRFASA-N -1 3 477.542 3.714 50 0 JHAAHM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)cc1 ZINC000017702362 556263947 /nfs/dbraw/zinc/26/39/47/556263947.db2.gz KGEPQIWEZWHLDR-QFIPXVFZSA-N -1 3 453.564 3.956 50 0 JHAAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)cc1Cl ZINC000013097906 556295870 /nfs/dbraw/zinc/29/58/70/556295870.db2.gz SZPVTDIVSMSKBK-SECBINFHSA-N -1 3 483.732 3.635 50 0 JHAAHM COc1cc(OC)cc(C(=O)Nc2ccc([O-])c(C(=O)NC[C@H](O)c3cccc(Cl)c3)c2)c1 ZINC000031993012 556412520 /nfs/dbraw/zinc/41/25/20/556412520.db2.gz QVVBUSQMZSTHTK-QFIPXVFZSA-N -1 3 470.909 3.779 50 0 JHAAHM CS(=O)(=O)[N-]c1cc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)ccc1F ZINC000032908039 556532256 /nfs/dbraw/zinc/53/22/56/556532256.db2.gz FAJSTDWIQBVKBH-OAQYLSRUSA-N -1 3 454.479 3.904 50 0 JHAAHM Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)c(C)c1 ZINC000008596432 562944501 /nfs/dbraw/zinc/94/45/01/562944501.db2.gz BHFDPUHDMIVQBY-HXUWFJFHSA-N -1 3 466.588 3.836 50 0 JHAAHM CCOc1ccc2nc(NC(=O)[C@H]([N-]S(=O)(=O)c3cccc4nsnc43)C(C)C)sc2c1 ZINC000008680546 562951031 /nfs/dbraw/zinc/95/10/31/562951031.db2.gz SVLXQEGZXIWOFB-QGZVFWFLSA-N -1 3 491.620 3.641 50 0 JHAAHM Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000064580620 569620576 /nfs/dbraw/zinc/62/05/76/569620576.db2.gz IGCSXLNXYOOREN-UHFFFAOYSA-N -1 3 457.596 3.949 50 0 JHAAHM Cc1cccc(-c2c3c(c4n2CCO[C@H]4c2c([O-])ccc4ccccc42)n(C)c(=O)n(C)c3=O)c1 ZINC000064788243 569628276 /nfs/dbraw/zinc/62/82/76/569628276.db2.gz VDFHFIUBUNHNEL-SANMLTNESA-N -1 3 467.525 3.993 50 0 JHAAHM CCOC(=O)C1=C(C)N(CC)C(=S)N[C@H]1c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000033725130 569632157 /nfs/dbraw/zinc/63/21/57/569632157.db2.gz LVDXKTTVTUYEFU-NRFANRHFSA-N -1 3 473.620 3.884 50 0 JHAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C(=O)NC[C@H]3CCCO3)cc2)cc1 ZINC000065063622 569656989 /nfs/dbraw/zinc/65/69/89/569656989.db2.gz NJJHYFXJOYNEDT-HXUWFJFHSA-N -1 3 483.546 3.592 50 0 JHAAHM O=S(=O)([N-]Cc1ccc2c(c1)OCO2)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098062 569661664 /nfs/dbraw/zinc/66/16/64/569661664.db2.gz XGXNMYBKYNSWGN-UHFFFAOYSA-N -1 3 459.480 3.811 50 0 JHAAHM Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000065318877 569673247 /nfs/dbraw/zinc/67/32/47/569673247.db2.gz JWMSZJOXTLNRMG-UHFFFAOYSA-N -1 3 464.906 3.874 50 0 JHAAHM CCCN1CCc2nc(SCC(=O)Nc3ccc(Br)cc3F)[n-]c(=O)c2C1 ZINC000067291753 569685760 /nfs/dbraw/zinc/68/57/60/569685760.db2.gz VJULFXPSCXEZDI-UHFFFAOYSA-N -1 3 455.353 3.583 50 0 JHAAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCC(C)CC2)cc1 ZINC000035399025 569689402 /nfs/dbraw/zinc/68/94/02/569689402.db2.gz WXKJFBFFRLGOCM-UHFFFAOYSA-N -1 3 469.607 3.724 50 0 JHAAHM CCCn1c2ccc(-c3noc([C@@H]([N-]S(=O)(=O)c4ccc(C)cc4)C(C)C)n3)cc2[nH]c1=O ZINC000085618708 569711211 /nfs/dbraw/zinc/71/12/11/569711211.db2.gz MZHDMAJHGIHBGG-FQEVSTJZSA-N -1 3 469.567 3.774 50 0 JHAAHM COc1ccc(-c2n[nH]cc2[C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)cc1 ZINC000096116639 569735454 /nfs/dbraw/zinc/73/54/54/569735454.db2.gz BIHCPASWYDMXNX-VBKZILBWSA-N -1 3 469.567 3.892 50 0 JHAAHM COc1cc2c(cc1OC)CN(Cc1coc([O-])c(CN(C)Cc3ccccc3)c1=O)CC2 ZINC000100796219 569770272 /nfs/dbraw/zinc/77/02/72/569770272.db2.gz OQQIXKYVDYWZBP-UHFFFAOYSA-N -1 3 450.535 3.553 50 0 biogenic JHAAHM COc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN(C)Cc3ccccc3)c1[O-])CC2 ZINC000100796219 569770273 /nfs/dbraw/zinc/77/02/73/569770273.db2.gz OQQIXKYVDYWZBP-UHFFFAOYSA-N -1 3 450.535 3.553 50 0 biogenic JHAAHM COc1cccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)C(C)C)ccc43)CC2)c1 ZINC000036356889 569771803 /nfs/dbraw/zinc/77/18/03/569771803.db2.gz WZDUBXCKBULEDU-QHCPKHFHSA-N -1 3 450.539 3.719 50 0 JHAAHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000101148333 569784548 /nfs/dbraw/zinc/78/45/48/569784548.db2.gz MDFLMIAVBBVGBU-RBZQAINGSA-N -1 3 488.496 3.542 50 0 JHAAHM CC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]Cc3ccccc3COC(C)C)cc21 ZINC000040156727 569821388 /nfs/dbraw/zinc/82/13/88/569821388.db2.gz SHODPBJNKYQZGR-UHFFFAOYSA-N -1 3 481.412 3.762 50 0 JHAAHM CC(=O)N1c2cc(S(=O)(=O)[N-]Cc3ccccc3Cl)c(Br)cc2C[C@@H]1C ZINC000040450585 569828834 /nfs/dbraw/zinc/82/88/34/569828834.db2.gz ADUQIQDOBCGXJG-NSHDSACASA-N -1 3 457.777 3.879 50 0 JHAAHM CC(=O)N1c2cc(S(=O)(=O)[N-]CCc3ccccc3Cl)c(Br)cc2C[C@@H]1C ZINC000040450700 569828992 /nfs/dbraw/zinc/82/89/92/569828992.db2.gz HMDDSUTWCOSBDP-LBPRGKRZSA-N -1 3 471.804 3.921 50 0 JHAAHM O=C(Nc1ccccc1F)C1CC(=O)Nc2nc(SCc3ccccc3Cl)[n-]c(=O)c21 ZINC000046075032 569843644 /nfs/dbraw/zinc/84/36/44/569843644.db2.gz IEQMLGJNMOGKMZ-GFCCVEGCSA-N -1 3 458.902 3.919 50 0 JHAAHM COc1ccccc1NC(=O)C1CC(=O)Nc2nc(SCc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000046075221 569843894 /nfs/dbraw/zinc/84/38/94/569843894.db2.gz BJMUUBNGZZZAGG-AWEZNQCLSA-N -1 3 470.938 3.789 50 0 JHAAHM C[C@@H]1CCC[C@H](NC(=O)[C@@H]([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)[C@H]1C ZINC000245257660 570060743 /nfs/dbraw/zinc/06/07/43/570060743.db2.gz BYKJBCFBPJONIR-FSXUSMNQSA-N -1 3 469.607 3.532 50 0 JHAAHM CN1OC[C@H](S(=O)(=O)[N-]CCc2ccccc2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000245326542 570064805 /nfs/dbraw/zinc/06/48/05/570064805.db2.gz FYSFFXBEYFDPBC-LOSJGSFVSA-N -1 3 452.576 3.714 50 0 JHAAHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C([O-])N1c1ccc(Cl)cc1 ZINC000247715250 570068927 /nfs/dbraw/zinc/06/89/27/570068927.db2.gz MVZUIMZDNCSXOB-ZJZGAYNASA-N -1 3 495.926 3.815 50 0 JHAAHM COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cn1ccc2c1cccc2[N-]S(C)(=O)=O ZINC000252495204 570082153 /nfs/dbraw/zinc/08/21/53/570082153.db2.gz ONHSROFASGPOIV-OAQYLSRUSA-N -1 3 466.563 3.697 50 0 JHAAHM CCSc1nnc([N-]C(=O)c2cccc(C(=O)Nc3nnc(SCC)s3)n2)s1 ZINC000003107770 194226784 /nfs/dbraw/zinc/22/67/84/194226784.db2.gz KQUPHOYGCXTMGC-UHFFFAOYSA-N -1 3 453.600 3.513 50 0 JHAAHM Cc1c(NC(=O)CSc2nnc([N-]c3ccccc3F)s2)c(=O)n(-c2ccccc2)n1C ZINC000003325928 194283122 /nfs/dbraw/zinc/28/31/22/194283122.db2.gz KIODXRBYFRESIP-UHFFFAOYSA-N -1 3 470.555 3.949 50 0 JHAAHM CCOC(=O)C[C@H]([N-]S(=O)(=O)c1cc(Cl)c(OC)cc1Cl)c1ccc(OC)cc1 ZINC000003623151 194342445 /nfs/dbraw/zinc/34/24/45/194342445.db2.gz SIGHSYVLPMUNOU-INIZCTEOSA-N -1 3 462.351 3.983 50 0 JHAAHM CCCCOc1ccccc1CN1c2ccc(C)cc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009925768 195023626 /nfs/dbraw/zinc/02/36/26/195023626.db2.gz NLNLJHWNGOEREV-RUZDIDTESA-N -1 3 480.590 3.876 50 0 JHAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCc3cn4ccccc4n3)c2)cc1 ZINC000012669118 195081816 /nfs/dbraw/zinc/08/18/16/195081816.db2.gz REDOJCDTVARKAF-UHFFFAOYSA-N -1 3 464.547 3.506 50 0 JHAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)cc1 ZINC000012746243 195102640 /nfs/dbraw/zinc/10/26/40/195102640.db2.gz 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457.983 3.685 50 0 JHAAHM Cn1c(CNC(=O)c2cc(S(=O)(=O)[N-]Cc3ccco3)c(Cl)cc2Cl)nc2ccccc21 ZINC000012547911 556025131 /nfs/dbraw/zinc/02/51/31/556025131.db2.gz JRQOAZRCBZUDJL-UHFFFAOYSA-N -1 3 493.372 3.882 50 0 JHAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1c(C)nn(-c2ccccc2)c1C ZINC000012928343 556146144 /nfs/dbraw/zinc/14/61/44/556146144.db2.gz JNZXACFNEADYCX-UHFFFAOYSA-N -1 3 450.358 3.739 50 0 JHAAHM Cc1ccc(N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000024989394 556170528 /nfs/dbraw/zinc/17/05/28/556170528.db2.gz KPVNIPCKCIGHIA-MRXNPFEDSA-N -1 3 485.537 3.780 50 0 JHAAHM CCCCn1c(CCC(=O)[N-]OCc2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000025038869 556172906 /nfs/dbraw/zinc/17/29/06/556172906.db2.gz DHMXSNFIVKOGMS-UHFFFAOYSA-N -1 3 484.622 3.802 50 0 JHAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)cc1C ZINC000013010040 556201961 /nfs/dbraw/zinc/20/19/61/556201961.db2.gz TXMLWMIRODGNLM-UHFFFAOYSA-N -1 3 450.524 3.832 50 0 JHAAHM O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1[O-] ZINC000019799339 556376417 /nfs/dbraw/zinc/37/64/17/556376417.db2.gz DUSMYBQFEXKQJL-UHFFFAOYSA-N -1 3 494.404 3.843 50 0 JHAAHM COc1c(C)cnc(CN2CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(Br)ccc43)CC2)c1C ZINC000031807880 556405214 /nfs/dbraw/zinc/40/52/14/556405214.db2.gz MBERFRKAHLBDQX-OAQYLSRUSA-N -1 3 487.398 3.894 50 0 JHAAHM CCOc1cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[n-]2)ccc1OCc1cccnc1 ZINC000031889673 556409392 /nfs/dbraw/zinc/40/93/92/556409392.db2.gz XZGVPHOLIJMGJJ-UHFFFAOYSA-N -1 3 450.520 3.630 50 0 JHAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)ccc1N(CCOc1ccc(C(C)(C)C)cc1)C2=O ZINC000032594498 556448768 /nfs/dbraw/zinc/44/87/68/556448768.db2.gz PWEHSDJGRUGXFU-SANMLTNESA-N -1 3 494.617 3.873 50 0 JHAAHM O=c1[nH]c(CNc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc2ccc(Cl)cc21 ZINC000032759274 556487528 /nfs/dbraw/zinc/48/75/28/556487528.db2.gz DOFSJKJJZHRLTR-UHFFFAOYSA-N -1 3 498.948 3.761 50 0 JHAAHM CCOc1ccc2nc(NC(=O)[C@@H]([N-]S(=O)(=O)c3cccc4nsnc43)C(C)C)sc2c1 ZINC000008680547 562951042 /nfs/dbraw/zinc/95/10/42/562951042.db2.gz SVLXQEGZXIWOFB-KRWDZBQOSA-N -1 3 491.620 3.641 50 0 JHAAHM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000032962279 569603037 /nfs/dbraw/zinc/60/30/37/569603037.db2.gz RCBZCFZSXWXUAS-LJQANCHMSA-N -1 3 485.606 3.700 50 0 JHAAHM Cc1cccc(-c2c3c(c4n2CCO[C@@H]4c2cc(Br)ccc2[O-])n(C)c(=O)n(C)c3=O)c1 ZINC000064788244 569628292 /nfs/dbraw/zinc/62/82/92/569628292.db2.gz GWOBPULCSFYSBG-JOCHJYFZSA-N -1 3 496.361 3.602 50 0 JHAAHM Cc1cc(Nc2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)nc(N2CCOCC2)n1 ZINC000064801923 569631574 /nfs/dbraw/zinc/63/15/74/569631574.db2.gz MWSVCEDEAHMEAK-UHFFFAOYSA-N -1 3 453.568 3.783 50 0 JHAAHM CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cnc1N1CCNCC1 ZINC000065025199 569650258 /nfs/dbraw/zinc/65/02/58/569650258.db2.gz LKIPFLBBLOBUIG-LJQANCHMSA-N -1 3 499.681 3.868 50 0 JHAAHM COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738980 569654834 /nfs/dbraw/zinc/65/48/34/569654834.db2.gz LWCZDTBVMUGSQD-CLJLJLNGSA-N -1 3 482.602 3.723 50 0 JHAAHM CN1OC[C@@H](S(=O)(=O)[N-]CCc2ccccc2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000034739110 569654882 /nfs/dbraw/zinc/65/48/82/569654882.db2.gz FYSFFXBEYFDPBC-JWQCQUIFSA-N -1 3 452.576 3.714 50 0 JHAAHM COCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)nc1 ZINC000065063484 569656682 /nfs/dbraw/zinc/65/66/82/569656682.db2.gz GVRCUTMLYNOYAM-UHFFFAOYSA-N -1 3 481.574 3.930 50 0 JHAAHM COc1ccc([C@H]2CC(c3cc(Cl)ccc3[O-])=NC3(CCN(C(C)=O)CC3)N2)cc1OC ZINC000065298597 569670813 /nfs/dbraw/zinc/67/08/13/569670813.db2.gz CEUQFFYHLAUMTJ-LJQANCHMSA-N -1 3 457.958 3.925 50 0 biogenic JHAAHM COc1ccccc1CN1CCc2nc(SCC(=O)N(C)c3cccc(C)c3)[n-]c(=O)c2C1 ZINC000067291390 569685408 /nfs/dbraw/zinc/68/54/08/569685408.db2.gz LKWZLWRISMBXHS-UHFFFAOYSA-N -1 3 464.591 3.813 50 0 JHAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)[n-]c(=O)c2C1 ZINC000067291233 569685703 /nfs/dbraw/zinc/68/57/03/569685703.db2.gz ATAQLJZRYJVOGG-UHFFFAOYSA-N -1 3 479.606 3.546 50 0 JHAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2 ZINC000089532551 569718767 /nfs/dbraw/zinc/71/87/67/569718767.db2.gz NNUSSVHMEKVPJS-AAUBKWPISA-N -1 3 472.611 3.978 50 0 JHAAHM Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(=O)c4c(-c5ccccc5)csc4[n-]3)CC2)c(C)c1 ZINC000089614398 569719113 /nfs/dbraw/zinc/71/91/13/569719113.db2.gz LZIDKPMALSRKMK-UHFFFAOYSA-N -1 3 494.642 3.775 50 0 JHAAHM Cc1cccc2cc([C@@H]3SCC(=O)Nc4c3c(=O)[n-]n4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c12 ZINC000096117102 569735670 /nfs/dbraw/zinc/73/56/70/569735670.db2.gz LTMNJWPQWULUCO-LIRRHRJNSA-N -1 3 454.552 3.643 50 0 JHAAHM Cc1nn(-c2ccccn2)c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@@H]1CCOC(C)(C)C1 ZINC000096118170 569735941 /nfs/dbraw/zinc/73/59/41/569735941.db2.gz UBFIHLMZCHZMTL-FOIQADDNSA-N -1 3 468.583 3.691 50 0 JHAAHM 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DTGXGLVQNXYEJC-UHFFFAOYSA-N -1 3 455.927 3.810 50 0 biogenic,in-vitro JHAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)N3CCC(C)CC3)ccc2N2CCNCC2)cc1C ZINC000033033581 524322714 /nfs/dbraw/zinc/32/27/14/524322714.db2.gz ZPFKNUPBZXIRHG-UHFFFAOYSA-N -1 3 484.666 3.694 50 0 JHAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@H]3C(=O)NCC(C)C)c2)c(C)c1 ZINC000021662640 524327224 /nfs/dbraw/zinc/32/72/24/524327224.db2.gz MDTWPSHBVGGFBJ-QFIPXVFZSA-N -1 3 471.623 3.789 50 0 JHAAHM COc1ccccc1[C@H](C[N-]S(=O)(=O)c1ccc(F)cc1Br)N1CCCC1 ZINC000048286156 524793646 /nfs/dbraw/zinc/79/36/46/524793646.db2.gz VKKNGLGQLOVGTD-KRWDZBQOSA-N -1 3 457.365 3.712 50 0 JHAAHM COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)[N-]c1nnc(C(C)C)s1 ZINC000016965752 525044350 /nfs/dbraw/zinc/04/43/50/525044350.db2.gz DGQBEWSRLXKNBL-UHFFFAOYSA-N -1 3 458.565 3.674 50 0 JHAAHM O=C(NCCN1CCCCC1)C1CCN(c2nc(=O)c3scc(-c4ccccc4F)c3[n-]2)CC1 ZINC000049421100 526305322 /nfs/dbraw/zinc/30/53/22/526305322.db2.gz GKODCPRQGJKHFP-UHFFFAOYSA-N -1 3 483.613 3.609 50 0 JHAAHM O=C(c1ccccc1Cl)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3F)c(=O)[n-]2)C1 ZINC000008612485 526802880 /nfs/dbraw/zinc/80/28/80/526802880.db2.gz HWNURGXLHBZLNP-AWEZNQCLSA-N -1 3 484.894 3.927 50 0 JHAAHM Cn1c2cc([N-]C(=O)c3c(F)cccc3F)c(S(=O)(=O)C3CCCCC3)cc2n(C)c1=O ZINC000046145829 527095320 /nfs/dbraw/zinc/09/53/20/527095320.db2.gz HHRTWVRLESPIFU-UHFFFAOYSA-N -1 3 463.506 3.514 50 0 JHAAHM O=C([N-]c1ccc(F)c(F)c1)c1nnc([C@@H]2CCCN2S(=O)(=O)c2cccs2)s1 ZINC000064941323 527197298 /nfs/dbraw/zinc/19/72/98/527197298.db2.gz UYDBCANYZDXMNL-ZDUSSCGKSA-N -1 3 456.521 3.656 50 0 JHAAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Br)cc2)[C@H]3c2cccnc2)cc1 ZINC000102864345 536662587 /nfs/dbraw/zinc/66/25/87/536662587.db2.gz FFBHEJYHCCZFAR-PCCBWWKXSA-N -1 3 480.318 3.904 50 0 JHAAHM O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccco2)c1 ZINC000002633055 554254491 /nfs/dbraw/zinc/25/44/91/554254491.db2.gz LTYADSYTJJJRLC-UHFFFAOYSA-N -1 3 475.954 3.500 50 0 JHAAHM CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccc(OC)cc3OC)o2)cc1 ZINC000002723507 554309260 /nfs/dbraw/zinc/30/92/60/554309260.db2.gz FBJKUVRLMGKJKN-UHFFFAOYSA-N -1 3 488.566 3.817 50 0 JHAAHM CCOc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)N3CCCC[C@@H]3C)c([O-])c2c1 ZINC000006181171 554515610 /nfs/dbraw/zinc/51/56/10/554515610.db2.gz UBOIWBCHFIAZPK-KRWDZBQOSA-N -1 3 483.590 3.767 50 0 JHAAHM CCOc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)N3CCCC[C@H]3C)c([O-])c2c1 ZINC000006181170 554515636 /nfs/dbraw/zinc/51/56/36/554515636.db2.gz UBOIWBCHFIAZPK-QGZVFWFLSA-N -1 3 483.590 3.767 50 0 JHAAHM COc1ccc(Br)cc1CN(C)Cc1nc(=O)c2c(C)c(C(C)=O)sc2[n-]1 ZINC000008754745 554656334 /nfs/dbraw/zinc/65/63/34/554656334.db2.gz FDPQSTZHLKJMHL-UHFFFAOYSA-N -1 3 450.358 3.899 50 0 JHAAHM Cc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000008848014 554746103 /nfs/dbraw/zinc/74/61/03/554746103.db2.gz DBGYGPNPUPELRZ-UHFFFAOYSA-N -1 3 488.566 3.699 50 0 JHAAHM CCOc1cc([C@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2CCCO)ccc1O ZINC000009124697 554916094 /nfs/dbraw/zinc/91/60/94/554916094.db2.gz OWJLULOYBRYCHP-QFIPXVFZSA-N -1 3 457.914 3.776 50 0 JHAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@@H](C)NC(=O)c3cccc(C)c3)cc2)cc1 ZINC000009224150 554995301 /nfs/dbraw/zinc/99/53/01/554995301.db2.gz KZKUWXQRXLPYHL-GOSISDBHSA-N -1 3 451.548 3.861 50 0 JHAAHM Cc1cccc(OCC(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)c1 ZINC000009250565 555024229 /nfs/dbraw/zinc/02/42/29/555024229.db2.gz CEGJOLAQFXPNBA-UHFFFAOYSA-N -1 3 486.576 3.685 50 0 JHAAHM O=c1/c(=C/c2cc(Br)ccc2[O-])sc2n1[C@@H](c1ccccc1)C(c1ccccc1)=NN=2 ZINC000009310568 555086552 /nfs/dbraw/zinc/08/65/52/555086552.db2.gz UGGQAGYREGGASL-PZHBDVNGSA-N -1 3 490.382 3.834 50 0 JHAAHM CN(C)Cc1ccccc1CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000009319844 555094625 /nfs/dbraw/zinc/09/46/25/555094625.db2.gz VRFLKYLKUKQMET-UHFFFAOYSA-N -1 3 495.601 3.640 50 0 JHAAHM CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3OC)o2)cc1 ZINC000009412619 555179464 /nfs/dbraw/zinc/17/94/64/555179464.db2.gz WBPODFRBAGEHKG-KRWDZBQOSA-N -1 3 470.551 3.951 50 0 JHAAHM CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cccnc3)o2)cc1 ZINC000009428073 555193636 /nfs/dbraw/zinc/19/36/36/555193636.db2.gz ODKZEFBOJFTPDI-UHFFFAOYSA-N -1 3 463.519 3.595 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)COc3ccc(C)cc3OC)c2)cc1 ZINC000009506774 555290139 /nfs/dbraw/zinc/29/01/39/555290139.db2.gz DDEQDBPTWZHQII-UHFFFAOYSA-N -1 3 486.546 3.839 50 0 JHAAHM CN(C)C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 ZINC000009548890 555345895 /nfs/dbraw/zinc/34/58/95/555345895.db2.gz ACBACRMWLKSQKF-QHCPKHFHSA-N -1 3 495.601 3.681 50 0 JHAAHM CCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692562 555420382 /nfs/dbraw/zinc/42/03/82/555420382.db2.gz KDRWMZITPLFNCX-IBGZPJMESA-N -1 3 482.587 3.618 50 0 JHAAHM O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692571 555420749 /nfs/dbraw/zinc/42/07/49/555420749.db2.gz METJUBVMEMFKJX-FQEVSTJZSA-N -1 3 470.620 3.588 50 0 JHAAHM COC(=O)[C@@]([N-]C(=O)Cc1ccccc1)(Nc1ncc(C(F)(F)F)cc1Cl)C(F)(F)F ZINC000019944303 555562790 /nfs/dbraw/zinc/56/27/90/555562790.db2.gz DASXRUYHFMJQGQ-MRXNPFEDSA-N -1 3 469.769 3.956 50 0 JHAAHM COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000010219511 555652962 /nfs/dbraw/zinc/65/29/62/555652962.db2.gz JTYOAGUBQRHMKP-NRFANRHFSA-N -1 3 490.940 3.794 50 0 JHAAHM CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1[O-] ZINC000013956377 555660799 /nfs/dbraw/zinc/66/07/99/555660799.db2.gz ICROHMMOSIKWBQ-UHFFFAOYSA-N -1 3 479.484 3.934 50 0 JHAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)cc(C)c1N(Cc1ccccc1Cl)C2=O ZINC000010335611 555690400 /nfs/dbraw/zinc/69/04/00/555690400.db2.gz APQLEPAZRZBAQL-QFIPXVFZSA-N -1 3 456.955 3.659 50 0 JHAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(C)cc(C)c1N(Cc1ccccc1Cl)C2=O ZINC000010335605 555690486 /nfs/dbraw/zinc/69/04/86/555690486.db2.gz APQLEPAZRZBAQL-JOCHJYFZSA-N -1 3 456.955 3.659 50 0 JHAAHM CCCCOc1ccccc1CN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cccc(C)c21 ZINC000010335499 555690496 /nfs/dbraw/zinc/69/04/96/555690496.db2.gz LPGGDHSVXBNEBL-RUZDIDTESA-N -1 3 480.590 3.876 50 0 JHAAHM CC(C)[C@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2[O-])CC1)c1ccc2c(c1)OCCCO2 ZINC000014167777 555720215 /nfs/dbraw/zinc/72/02/15/555720215.db2.gz JEAAEFAATNKKLQ-SANMLTNESA-N -1 3 481.593 3.718 50 0 JHAAHM C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450540 555781389 /nfs/dbraw/zinc/78/13/89/555781389.db2.gz HYORRYHZBFCWAP-GFCCVEGCSA-N -1 3 463.408 3.792 50 0 JHAAHM C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011718644 555805727 /nfs/dbraw/zinc/80/57/27/555805727.db2.gz NXBZBLUFHZLWIU-CYBMUJFWSA-N -1 3 461.531 3.537 50 0 JHAAHM CCS(=O)(=O)[N-]c1cc2nc(-c3ccccc3)n(C)c2c(C(=O)N(C)C[C@H](O)c2ccccc2)c1 ZINC000011785115 555816957 /nfs/dbraw/zinc/81/69/57/555816957.db2.gz BNCRPLSSOLQISA-QHCPKHFHSA-N -1 3 492.601 3.808 50 0 JHAAHM COc1ccc(OCCOc2ccc(C)c(C)c2)c([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)c1 ZINC000020896397 555848829 /nfs/dbraw/zinc/84/88/29/555848829.db2.gz HTPWIGZFJXCARE-QFIPXVFZSA-N -1 3 457.552 3.771 50 0 JHAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCOCC4)nc(C)n3)cc2)cc1 ZINC000021794918 555856379 /nfs/dbraw/zinc/85/63/79/555856379.db2.gz RKRSIPBNOZGMFP-UHFFFAOYSA-N -1 3 453.568 3.728 50 0 JHAAHM COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc(I)c1[O-] ZINC000015503814 555911799 /nfs/dbraw/zinc/91/17/99/555911799.db2.gz RVCNXECTTDIPGQ-BFUOFWGJSA-N -1 3 480.302 3.751 50 0 JHAAHM O=C(CN1CCOCC1)Nc1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 ZINC000012541675 556015919 /nfs/dbraw/zinc/01/59/19/556015919.db2.gz PFEWZZDVSPTPCH-UHFFFAOYSA-N -1 3 457.596 3.806 50 0 JHAAHM COc1ccc(OCCOc2ccccc2Cl)c([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)c1 ZINC000015833010 556018340 /nfs/dbraw/zinc/01/83/40/556018340.db2.gz YSKPPBFXTKJGLM-FQEVSTJZSA-N -1 3 463.943 3.807 50 0 JHAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3cc(C(C)(C)C)ccc3OC)cc(C3CC3)nc21 ZINC000024749134 556148402 /nfs/dbraw/zinc/14/84/02/556148402.db2.gz WBFRFJWLZHTLFI-UHFFFAOYSA-N -1 3 450.539 3.931 50 0 JHAAHM CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)c([N-]S(C)(=O)=O)c2)[C@H]1c1ccc(OC)cc1 ZINC000012941968 556155128 /nfs/dbraw/zinc/15/51/28/556155128.db2.gz MGNWXLMQNMLNTK-XMSQKQJNSA-N -1 3 477.558 3.534 50 0 JHAAHM CC(=O)Nc1cccc(NC(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[n-]2)c1 ZINC000016890536 556171526 /nfs/dbraw/zinc/17/15/26/556171526.db2.gz YUGLJVDDAZHOOW-UHFFFAOYSA-N -1 3 468.926 3.864 50 0 JHAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)NCc1ccc2c(c1)OCCO2 ZINC000012981610 556174903 /nfs/dbraw/zinc/17/49/03/556174903.db2.gz MQIWKJAMNVSAGI-UHFFFAOYSA-N -1 3 456.495 3.636 50 0 JHAAHM C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000013041339 556246516 /nfs/dbraw/zinc/24/65/16/556246516.db2.gz CILLHTLIMSXEFW-INIZCTEOSA-N -1 3 498.605 3.858 50 0 JHAAHM CCCS(=O)(=O)c1ncc(Br)c(C(=O)[N-]c2nc3ccc(C)cc3s2)n1 ZINC000027794860 556307835 /nfs/dbraw/zinc/30/78/35/556307835.db2.gz XTENAVCINAFUDP-UHFFFAOYSA-N -1 3 455.359 3.593 50 0 JHAAHM Cc1cc(S(=O)(=O)[C@H](C[N-]S(=O)(=O)Cc2ccc(Cl)cc2)c2cccnc2)ccc1F ZINC000019797381 556375480 /nfs/dbraw/zinc/37/54/80/556375480.db2.gz HYCVJOFNYDHLIA-OAQYLSRUSA-N -1 3 482.986 3.817 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N(Cc3ccc(C(N)=O)cc3)C3CC3)ccc2C)cc1 ZINC000032764982 556488826 /nfs/dbraw/zinc/48/88/26/556488826.db2.gz WCSLMWUPRXGNIL-UHFFFAOYSA-N -1 3 493.585 3.708 50 0 JHAAHM C[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)ccc1Cl ZINC000032837599 556507841 /nfs/dbraw/zinc/50/78/41/556507841.db2.gz RELNYSGWYIMYNO-NRFANRHFSA-N -1 3 488.949 3.794 50 0 JHAAHM Cc1ccc(S(=O)(=O)[C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)c2cccnc2)cc1 ZINC000008717994 569596913 /nfs/dbraw/zinc/59/69/13/569596913.db2.gz VFTZQXTVHIRDFV-INIZCTEOSA-N -1 3 456.998 3.598 50 0 JHAAHM CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)[n-]1)CN(Cc1ccccc1)CC2 ZINC000033331745 569624245 /nfs/dbraw/zinc/62/42/45/569624245.db2.gz BWIOIDSBCQKADF-UHFFFAOYSA-N -1 3 450.564 3.870 50 0 JHAAHM Cc1cc2c(cc1S(=O)(=O)[N-]c1ccc(Cl)cc1F)OCC(=O)N2Cc1noc(C2CC2)n1 ZINC000065022833 569649569 /nfs/dbraw/zinc/64/95/69/569649569.db2.gz BKSHHBOIFJFWEI-UHFFFAOYSA-N -1 3 492.916 3.774 50 0 JHAAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1[O-])C[C@@H](c1ccc(OC)c(OC)c1)N2 ZINC000065298563 569670806 /nfs/dbraw/zinc/67/08/06/569670806.db2.gz CIMCSQASYRPTHK-IBGZPJMESA-N -1 3 453.539 3.882 50 0 biogenic JHAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)cc1 ZINC000035399143 569689642 /nfs/dbraw/zinc/68/96/42/569689642.db2.gz SDDOYOXBDWEIMZ-UHFFFAOYSA-N -1 3 499.633 3.958 50 0 JHAAHM CCOC(=O)C[C@@H](c1ccc(OC)c(OCc2ccccc2)c1)c1oc(CO)cc(=O)c1[O-] ZINC000071283155 569696252 /nfs/dbraw/zinc/69/62/52/569696252.db2.gz XMAAYQWZTYONTG-IBGZPJMESA-N -1 3 454.475 3.510 50 0 JHAAHM CC(=O)[C@@H]1C(=C([O-])c2cccnc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000035851481 569716377 /nfs/dbraw/zinc/71/63/77/569716377.db2.gz KAEOTRDEZHXOGW-ANNHOSHMSA-N -1 3 453.473 3.783 50 0 JHAAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCC2)c(Cl)c1 ZINC000095841963 569729175 /nfs/dbraw/zinc/72/91/75/569729175.db2.gz KFAPKCMJULBLDR-UHFFFAOYSA-N -1 3 480.011 3.838 50 0 JHAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(Nc4cc(Cl)cc(Cl)c4)n3)c(C)n2)CC1 ZINC000036235738 569757623 /nfs/dbraw/zinc/75/76/23/569757623.db2.gz VNALZMBFUSIKPN-UHFFFAOYSA-N -1 3 460.369 3.728 50 0 JHAAHM CC(=O)Oc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccncc2)cc1 ZINC000100659615 569766258 /nfs/dbraw/zinc/76/62/58/569766258.db2.gz NTOSEPWAYNONFU-BHIFYINESA-N -1 3 463.877 3.711 50 0 JHAAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])C(C(=O)c2ccccc2)=NN3c2ccccc2OC)cc1 ZINC000100909657 569775054 /nfs/dbraw/zinc/77/50/54/569775054.db2.gz IQJNBQQCXJXSGV-VWNXMTODSA-N -1 3 469.497 3.711 50 0 JHAAHM O=c1c(CN2CCN(c3ccc(Cl)cc3)CC2)coc([O-])c1CN1CCc2ccccc2C1 ZINC000101374056 569794890 /nfs/dbraw/zinc/79/48/90/569794890.db2.gz MMDKFFURERPZPV-UHFFFAOYSA-N -1 3 465.981 3.879 50 0 JHAAHM O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1CN1CCc2ccccc2C1 ZINC000101374056 569794892 /nfs/dbraw/zinc/79/48/92/569794892.db2.gz MMDKFFURERPZPV-UHFFFAOYSA-N -1 3 465.981 3.879 50 0 JHAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(-n4cccn4)ncn3)cc2)cc1Cl ZINC000038670415 569806040 /nfs/dbraw/zinc/80/60/40/569806040.db2.gz SARJRTMMNNSXHU-UHFFFAOYSA-N -1 3 456.915 3.869 50 0 JHAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102755186 569821239 /nfs/dbraw/zinc/82/12/39/569821239.db2.gz SZXFTLFDOZCYIQ-CQOQZXRMSA-N -1 3 488.496 3.762 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2cccc(N[C@@H]3CC(=O)N(c4c(C)cccc4C)C3=O)c2)cc1 ZINC000103090458 569832771 /nfs/dbraw/zinc/83/27/71/569832771.db2.gz BGMGJSIMVYNFMU-JOCHJYFZSA-N -1 3 479.558 3.857 50 0 JHAAHM O=C(Nc1ccc(Cl)cc1)C1CC(=O)Nc2nc(SCCc3ccccc3)[n-]c(=O)c21 ZINC000046074311 569843312 /nfs/dbraw/zinc/84/33/12/569843312.db2.gz XUUMYIBVTBQEMC-INIZCTEOSA-N -1 3 454.939 3.823 50 0 JHAAHM O=C(Nc1ccc(F)cc1)C1CC(=O)Nc2nc(SCc3ccccc3Cl)[n-]c(=O)c21 ZINC000046075037 569843779 /nfs/dbraw/zinc/84/37/79/569843779.db2.gz ANPIYYZAOZPMGV-CQSZACIVSA-N -1 3 458.902 3.919 50 0 JHAAHM Cc1cccc(CSc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(F)cc2F)CC(=O)N3)c1 ZINC000046074868 569843791 /nfs/dbraw/zinc/84/37/91/569843791.db2.gz GIMIHTWFRMBWHS-AWEZNQCLSA-N -1 3 456.474 3.713 50 0 JHAAHM O=C(Nc1ccc(F)cc1F)C1CC(=O)Nc2nc(SCc3ccccc3F)[n-]c(=O)c21 ZINC000046075322 569844252 /nfs/dbraw/zinc/84/42/52/569844252.db2.gz OQUUQTGQQHTZJZ-GFCCVEGCSA-N -1 3 460.437 3.544 50 0 JHAAHM O=C(Nc1cc(F)cc(F)c1)C1CC(=O)Nc2nc(SCc3ccccc3F)[n-]c(=O)c21 ZINC000046075682 569844416 /nfs/dbraw/zinc/84/44/16/569844416.db2.gz FDFOBUYSJIJFDU-AWEZNQCLSA-N -1 3 460.437 3.544 50 0 JHAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4cccc(F)c4)[n-]c(=O)c32)c(C)c1 ZINC000046075526 569844526 /nfs/dbraw/zinc/84/45/26/569844526.db2.gz YENDCOQLWKREES-MRXNPFEDSA-N -1 3 452.511 3.883 50 0 JHAAHM CN1OC[C@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(F)c(Cl)c1 ZINC000105050196 569852507 /nfs/dbraw/zinc/85/25/07/569852507.db2.gz LFVKWKCOHCLGRP-IRXDYDNUSA-N -1 3 452.857 3.904 50 0 JHAAHM CCOc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)NCc2ccc(F)cc2Cl)cc1 ZINC000051316547 569850834 /nfs/dbraw/zinc/85/08/34/569850834.db2.gz XZCDDTOJYAPSTG-UHFFFAOYSA-N -1 3 487.944 3.709 50 0 JHAAHM CCOc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)NCc2ccc(F)cc2Cl)cc1 ZINC000051316547 569850836 /nfs/dbraw/zinc/85/08/36/569850836.db2.gz XZCDDTOJYAPSTG-UHFFFAOYSA-N -1 3 487.944 3.709 50 0 JHAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000138604459 569866012 /nfs/dbraw/zinc/86/60/12/569866012.db2.gz VBUCAXWMOKTTLE-QZNHQXDQSA-N -1 3 492.459 3.592 50 0 JHAAHM Cc1cccc(C[N-]S(=O)(=O)[C@H]2CON(C)[C@H]2c2cccc(OCc3ccccc3)c2)c1 ZINC000230166780 570046093 /nfs/dbraw/zinc/04/60/93/570046093.db2.gz HAKBCFYMDAWRQW-DQEYMECFSA-N -1 3 452.576 3.980 50 0 JHAAHM COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000238923557 570047911 /nfs/dbraw/zinc/04/79/11/570047911.db2.gz OUYUPEFSEAUGIP-SMIHKQSGSA-N -1 3 472.497 3.841 50 0 JHAAHM CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2OC)cc(Br)c1[O-] ZINC000001126520 194036496 /nfs/dbraw/zinc/03/64/96/194036496.db2.gz ZWGQHIYEPBQLOB-SFHVURJKSA-N -1 3 492.395 3.994 50 0 JHAAHM Cc1ccc(NC(=O)CSCc2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)cc1 ZINC000001221414 194074125 /nfs/dbraw/zinc/07/41/25/194074125.db2.gz VXOLBBLHGIXCKJ-UHFFFAOYSA-N -1 3 454.943 3.809 50 0 JHAAHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1OC ZINC000002890850 194167742 /nfs/dbraw/zinc/16/77/42/194167742.db2.gz KOLWFSAFPBCDLG-UHFFFAOYSA-N -1 3 456.520 3.831 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)cc2)cc1 ZINC000003376871 194308144 /nfs/dbraw/zinc/30/81/44/194308144.db2.gz GMSIWVNPNLVCIQ-UHFFFAOYSA-N -1 3 486.546 3.703 50 0 JHAAHM COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc3ccco3)c1)CC2 ZINC000003413059 194316254 /nfs/dbraw/zinc/31/62/54/194316254.db2.gz LBYGRAISAFPBJJ-UHFFFAOYSA-N -1 3 490.965 3.627 50 0 JHAAHM CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000003415865 194317107 /nfs/dbraw/zinc/31/71/07/194317107.db2.gz LFLIDKYITKFCGT-UHFFFAOYSA-N -1 3 489.601 3.559 50 0 JHAAHM O=C([C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1)N1CCN(c2ccccc2Cl)CC1 ZINC000004762849 194396446 /nfs/dbraw/zinc/39/64/46/194396446.db2.gz ZGYWOWZGDVRHNM-HXUWFJFHSA-N -1 3 490.050 3.640 50 0 JHAAHM Cc1ccc(C)c(N2CCN(C(=O)[C@@H](Cc3ccccc3)[N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000004762900 194396507 /nfs/dbraw/zinc/39/65/07/194396507.db2.gz XHEHAMYQHMASRH-JOCHJYFZSA-N -1 3 483.659 3.603 50 0 JHAAHM Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)[N-]c2ccc(C)cc2Br)c(C)n1C ZINC000009684759 194891331 /nfs/dbraw/zinc/89/13/31/194891331.db2.gz ZUSNTPFOOVHETL-UHFFFAOYSA-N -1 3 454.390 3.750 50 0 JHAAHM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)ccc2C)c(C)c1 ZINC000012649089 195075198 /nfs/dbraw/zinc/07/51/98/195075198.db2.gz RRMAVSXGWYZABU-SFTDATJTSA-N -1 3 495.601 3.692 50 0 JHAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000012772351 195118564 /nfs/dbraw/zinc/11/85/64/195118564.db2.gz VSUOSDKIHRRDNE-IBGZPJMESA-N -1 3 489.557 3.748 50 0 JHAAHM Cc1ccc(NC(=O)CN2c3ccccc3OCCC2=O)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000012786369 195128493 /nfs/dbraw/zinc/12/84/93/195128493.db2.gz RLHMDSSHADSLNY-UHFFFAOYSA-N -1 3 483.521 3.689 50 0 JHAAHM COc1cc(NC(=O)[C@@H](C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cc(OC)c1 ZINC000012807315 195142361 /nfs/dbraw/zinc/14/23/61/195142361.db2.gz SWNSSIHHRDORMJ-CYBMUJFWSA-N -1 3 451.508 3.658 50 0 JHAAHM C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000012823972 195150484 /nfs/dbraw/zinc/15/04/84/195150484.db2.gz WZJINXGDXWAEBK-KZULUSFZSA-N -1 3 459.395 3.957 50 0 JHAAHM CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2Cl)CC1 ZINC000012852134 195155276 /nfs/dbraw/zinc/15/52/76/195155276.db2.gz UXNOERMLGVEFAG-UHFFFAOYSA-N -1 3 468.934 3.695 50 0 JHAAHM CCCc1nn2c(nc(CSc3nnc([N-]C(=O)c4cccs4)s3)cc2=O)s1 ZINC000020984563 195259872 /nfs/dbraw/zinc/25/98/72/195259872.db2.gz QHGQHTGOIUCOBQ-UHFFFAOYSA-N -1 3 450.596 3.561 50 0 JHAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1 ZINC000021794821 195322042 /nfs/dbraw/zinc/32/20/42/195322042.db2.gz VUPSTPDYFNOFHC-UHFFFAOYSA-N -1 3 466.567 3.888 50 0 JHAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)Nc3cccc(-c4nc(CC)cc(=O)[nH]4)c3)c2)n1 ZINC000058159387 195368444 /nfs/dbraw/zinc/36/84/44/195368444.db2.gz GTIGGRARQPFZLF-UHFFFAOYSA-N -1 3 456.506 3.956 50 0 JHAAHM COCCN(CC(=O)Nc1cccc(C)c1C)Cc1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000058172471 195371187 /nfs/dbraw/zinc/37/11/87/195371187.db2.gz CBRPYQPHUKCLMB-UHFFFAOYSA-N -1 3 466.563 3.949 50 0 JHAAHM COc1cc(-c2noc([C@H](C)[N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)n2)cc(OC)c1OC ZINC000096279133 130022501 /nfs/dbraw/zinc/02/25/01/130022501.db2.gz KBANBALGZLMJRI-NSHDSACASA-N -1 3 487.456 3.821 50 0 JHAAHM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc21)N1CCCCC1 ZINC000096324088 130068464 /nfs/dbraw/zinc/06/84/64/130068464.db2.gz LKZCBVHWIBRWFG-UHFFFAOYSA-N -1 3 480.011 3.920 50 0 JHAAHM CCOCCCNC(=O)c1ccc(OCc2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000033114323 519895622 /nfs/dbraw/zinc/89/56/22/519895622.db2.gz PGAOMACPLGCLDR-UHFFFAOYSA-N -1 3 458.515 3.665 50 0 JHAAHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000006226294 520481843 /nfs/dbraw/zinc/48/18/43/520481843.db2.gz AZRWVQLSHCOMMO-OBXYEHHASA-N -1 3 489.380 3.811 50 0 JHAAHM 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FYWBXAMBDZFKDE-UHFFFAOYSA-N -1 3 490.582 3.897 50 0 JHAAHM CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)C(=C([O-])c2ccccc2)n2ccccc2=O)CC1 ZINC000012285480 521355996 /nfs/dbraw/zinc/35/59/96/521355996.db2.gz DOXZMCWQLPGZBO-SANMLTNESA-N -1 3 485.584 3.560 50 0 JHAAHM CCOC(=O)c1[n-]c(COC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(C(=O)OCC)c1C ZINC000002658086 521367767 /nfs/dbraw/zinc/36/77/67/521367767.db2.gz SKARHBAGMCSAMV-UHFFFAOYSA-N -1 3 453.495 3.836 50 0 JHAAHM CC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033990 522214738 /nfs/dbraw/zinc/21/47/38/522214738.db2.gz NFSVDCBNIPNUIP-LJQANCHMSA-N -1 3 472.655 3.624 50 0 JHAAHM COC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036207743 522398815 /nfs/dbraw/zinc/39/88/15/522398815.db2.gz HFWJUKWABVIKMW-KRWDZBQOSA-N -1 3 475.611 3.524 50 0 JHAAHM COC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036207704 522399591 /nfs/dbraw/zinc/39/95/91/522399591.db2.gz LOABCISNOWIALF-IBGZPJMESA-N -1 3 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/nfs/dbraw/zinc/34/96/18/556349618.db2.gz FGPJHAJBHRDOHH-UHFFFAOYSA-N -1 3 458.971 3.677 50 0 JHAAHM Cc1cccc(NC(=O)CNC(=O)c2cc(S(=O)(=O)[N-]CC(C)C)c(Cl)cc2Cl)c1C ZINC000013132211 556358789 /nfs/dbraw/zinc/35/87/89/556358789.db2.gz UOMVSHVZMGJPDO-UHFFFAOYSA-N -1 3 486.421 3.913 50 0 JHAAHM Cc1cc(S(=O)(=O)[C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)c2cccnc2)ccc1F ZINC000019797369 556375537 /nfs/dbraw/zinc/37/55/37/556375537.db2.gz OOSCZDNUXDJCEG-MRXNPFEDSA-N -1 3 474.988 3.738 50 0 JHAAHM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000032962148 569602886 /nfs/dbraw/zinc/60/28/86/569602886.db2.gz KSNIUFMCMKNKMP-UHFFFAOYSA-N -1 3 485.606 3.843 50 0 JHAAHM Cc1nc(Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc(N2CCCC2)n1 ZINC000033318488 569623326 /nfs/dbraw/zinc/62/33/26/569623326.db2.gz FXAKAMFGDPDWJO-UHFFFAOYSA-N -1 3 467.551 3.701 50 0 JHAAHM CCN(CC)c1cc(Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(C)n1 ZINC000033324518 569623605 /nfs/dbraw/zinc/62/36/05/569623605.db2.gz ARYPLFYTPRBLKT-UHFFFAOYSA-N -1 3 469.567 3.947 50 0 JHAAHM COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738981 569654845 /nfs/dbraw/zinc/65/48/45/569654845.db2.gz LWCZDTBVMUGSQD-FTJBHMTQSA-N -1 3 482.602 3.723 50 0 JHAAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCC2)c(C)c1 ZINC000035398936 569689248 /nfs/dbraw/zinc/68/92/48/569689248.db2.gz RBFGMHLHNSVOFP-UHFFFAOYSA-N -1 3 469.607 3.786 50 0 JHAAHM NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000035450706 569696742 /nfs/dbraw/zinc/69/67/42/569696742.db2.gz GPIPTLLIXCRCKK-UHFFFAOYSA-N -1 3 484.984 3.601 50 0 JHAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccco2)C1 ZINC000072314384 569701962 /nfs/dbraw/zinc/70/19/62/569701962.db2.gz LTOVHNHCXXVNQQ-FQEVSTJZSA-N -1 3 459.549 3.581 50 0 JHAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)C1 ZINC000072314391 569702007 /nfs/dbraw/zinc/70/20/07/569702007.db2.gz KXSLAACGANOXSE-QHCPKHFHSA-N -1 3 469.588 3.988 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)COc3ccccc3F)c2)cc1 ZINC000089453595 569718464 /nfs/dbraw/zinc/71/84/64/569718464.db2.gz VYGAWEDBALQURX-UHFFFAOYSA-N -1 3 460.483 3.661 50 0 JHAAHM CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000095346141 569722163 /nfs/dbraw/zinc/72/21/63/569722163.db2.gz IMMVMIKOQHAMIG-WMZOPIPTSA-N -1 3 460.715 3.734 50 0 JHAAHM COc1c2occc2c(OC)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1[O-] ZINC000095344625 569722290 /nfs/dbraw/zinc/72/22/90/569722290.db2.gz MUDSTJXEMMTBCM-CQSZACIVSA-N -1 3 455.463 3.695 50 0 biogenic JHAAHM O=C(NCc1ccc(F)cc1)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000095469649 569723324 /nfs/dbraw/zinc/72/33/24/569723324.db2.gz WQBHWZSDLICNEO-UHFFFAOYSA-N -1 3 483.594 3.880 50 0 JHAAHM COc1cccc(CN2Cc3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3OCC2=O)c1OC ZINC000035910081 569725417 /nfs/dbraw/zinc/72/54/17/569725417.db2.gz BDQDTGVRQATBAZ-UHFFFAOYSA-N -1 3 486.521 3.565 50 0 JHAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCNc1nc(-c2ccc(C)cc2)nc2ccccc21 ZINC000095841789 569729027 /nfs/dbraw/zinc/72/90/27/569729027.db2.gz ADDUKQNLFXNTHH-UHFFFAOYSA-N -1 3 482.587 3.844 50 0 JHAAHM COc1ccc(-c2n[nH]cc2[C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)cc1 ZINC000096116637 569735431 /nfs/dbraw/zinc/73/54/31/569735431.db2.gz BIHCPASWYDMXNX-XOBRGWDASA-N -1 3 469.567 3.892 50 0 JHAAHM C[C@@H](NC(=O)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1)c1ccccn1 ZINC000097026916 569744160 /nfs/dbraw/zinc/74/41/60/569744160.db2.gz GMFNDCSYPURNRH-OAHLLOKOSA-N -1 3 480.619 3.697 50 0 JHAAHM CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101148530 569784671 /nfs/dbraw/zinc/78/46/71/569784671.db2.gz WUWXFDXVBMULET-FUHWJXTLSA-N -1 3 490.741 3.708 50 0 JHAAHM COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000101217498 569787400 /nfs/dbraw/zinc/78/74/00/569787400.db2.gz DTPFVUPVGPACTP-SMIHKQSGSA-N -1 3 478.476 3.903 50 0 JHAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000101239831 569787920 /nfs/dbraw/zinc/78/79/20/569787920.db2.gz CPFPTKVDOSSGQS-IMSXRSKXSA-N -1 3 478.476 3.903 50 0 JHAAHM COc1ccccc1[C@@H]1NN(C(=O)c2ccc(C)cc2)C2=C([O-])N(c3ccc(C)c(C)c3)C(=O)[C@@H]21 ZINC000101263261 569788387 /nfs/dbraw/zinc/78/83/87/569788387.db2.gz SLAQZRPOWGTCME-DSNGMDLFSA-N -1 3 469.541 3.880 50 0 JHAAHM CN1CCN(c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(F)c(F)c4)cc3)cc2)CC1 ZINC000039746116 569811280 /nfs/dbraw/zinc/81/12/80/569811280.db2.gz GPKKCTLWUBGZSV-UHFFFAOYSA-N -1 3 486.544 3.770 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)[C@@H]3COc4ccccc4C3)c2)cc1 ZINC000040009653 569813775 /nfs/dbraw/zinc/81/37/75/569813775.db2.gz GQHAWICXQPJQJF-SFHVURJKSA-N -1 3 452.532 3.994 50 0 JHAAHM O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCc3ccccc3Cl)cc21 ZINC000040450491 569828495 /nfs/dbraw/zinc/82/84/95/569828495.db2.gz CPNQGRFUWNTASD-UHFFFAOYSA-N -1 3 483.815 3.923 50 0 JHAAHM Cc1ccccc1CSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)cc1F)CC(=O)N2 ZINC000046074752 569843494 /nfs/dbraw/zinc/84/34/94/569843494.db2.gz CQWQTYWJFZCSFA-AWEZNQCLSA-N -1 3 456.474 3.713 50 0 JHAAHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[n-]c(=O)c32)cc1 ZINC000046075151 569843909 /nfs/dbraw/zinc/84/39/09/569843909.db2.gz XRPNJSGTHUPRPR-INIZCTEOSA-N -1 3 470.938 3.789 50 0 JHAAHM O=C(Nc1ccc(Cl)cc1)C1CC(=O)Nc2nc(SCc3ccccc3F)[n-]c(=O)c21 ZINC000046075276 569844155 /nfs/dbraw/zinc/84/41/55/569844155.db2.gz RDAZSMOSLSDYEG-CQSZACIVSA-N -1 3 458.902 3.919 50 0 JHAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4cccc(F)c4)[n-]c(=O)c32)cc1C ZINC000046075623 569844454 /nfs/dbraw/zinc/84/44/54/569844454.db2.gz AGYNDTXTFWKXQY-KRWDZBQOSA-N -1 3 452.511 3.883 50 0 JHAAHM CCOc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2cc(C)ccc2OC)cc1 ZINC000051316470 569850589 /nfs/dbraw/zinc/85/05/89/569850589.db2.gz MNBUEIMSHZCCEF-UHFFFAOYSA-N -1 3 465.535 3.555 50 0 JHAAHM CCOc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2cc(C)ccc2OC)cc1 ZINC000051316470 569850591 /nfs/dbraw/zinc/85/05/91/569850591.db2.gz MNBUEIMSHZCCEF-UHFFFAOYSA-N -1 3 465.535 3.555 50 0 JHAAHM CCOc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2cc(F)ccc2C)cc1 ZINC000051316514 569850614 /nfs/dbraw/zinc/85/06/14/569850614.db2.gz VRLMWYAPEABUFE-UHFFFAOYSA-N -1 3 453.499 3.686 50 0 JHAAHM CCOc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2cc(F)ccc2C)cc1 ZINC000051316514 569850615 /nfs/dbraw/zinc/85/06/15/569850615.db2.gz VRLMWYAPEABUFE-UHFFFAOYSA-N -1 3 453.499 3.686 50 0 JHAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)NCc2ccccc2Cl)cc1Cl ZINC000051316638 569851022 /nfs/dbraw/zinc/85/10/22/569851022.db2.gz MSIUUVPOOAXFQW-UHFFFAOYSA-N -1 3 490.372 3.833 50 0 JHAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)NCc2ccccc2Cl)cc1Cl ZINC000051316638 569851023 /nfs/dbraw/zinc/85/10/23/569851023.db2.gz MSIUUVPOOAXFQW-UHFFFAOYSA-N -1 3 490.372 3.833 50 0 JHAAHM CC(=O)Oc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccncc2)cc1 ZINC000245232006 570056878 /nfs/dbraw/zinc/05/68/78/570056878.db2.gz NTOSEPWAYNONFU-YPAWHYETSA-N -1 3 463.877 3.711 50 0 JHAAHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000001065579 194013926 /nfs/dbraw/zinc/01/39/26/194013926.db2.gz WVSZXMIDBDSGAJ-UHFFFAOYSA-N -1 3 454.504 3.600 50 0 JHAAHM COc1ccccc1CNC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1 ZINC000002938479 194174261 /nfs/dbraw/zinc/17/42/61/194174261.db2.gz QGJZZKFEONQAJM-GOSISDBHSA-N -1 3 493.379 3.777 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c(C)cc2C)cc1 ZINC000003043616 194215993 /nfs/dbraw/zinc/21/59/93/194215993.db2.gz ZOQJSNFRKTZPHR-UHFFFAOYSA-N -1 3 476.576 3.922 50 0 JHAAHM CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1[O-] ZINC000003239519 194247973 /nfs/dbraw/zinc/24/79/73/194247973.db2.gz XCJIDTJSXASNIO-UHFFFAOYSA-N -1 3 496.585 3.791 50 0 JHAAHM O=C(CN1C(=O)[N-][C@@]2(CCOc3ccccc32)C1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003339915 194289945 /nfs/dbraw/zinc/28/99/45/194289945.db2.gz BNOFICUNJOHYRS-LJQANCHMSA-N -1 3 487.356 3.893 50 0 JHAAHM Cc1cc(NC(=O)CSCC(=O)O[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[n-]2)no1 ZINC000003420203 194318381 /nfs/dbraw/zinc/31/83/81/194318381.db2.gz DXFGDXBZKWJJGT-NSHDSACASA-N -1 3 490.588 3.986 50 0 JHAAHM COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)cc1OC ZINC000003486643 194332391 /nfs/dbraw/zinc/33/23/91/194332391.db2.gz HMQNUJRDTGEOIU-UHFFFAOYSA-N -1 3 488.993 3.808 50 0 JHAAHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000003612538 194340720 /nfs/dbraw/zinc/34/07/20/194340720.db2.gz KLDVVWSKEYDOHE-UHFFFAOYSA-N -1 3 474.922 3.945 50 0 JHAAHM O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000009866956 195004196 /nfs/dbraw/zinc/00/41/96/195004196.db2.gz MDCZCWCCJZVLQL-UHFFFAOYSA-N -1 3 467.522 3.683 50 0 JHAAHM O=C(NCCc1c[nH]c2ccccc12)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000012678012 195083084 /nfs/dbraw/zinc/08/30/84/195083084.db2.gz VDOCRAUOXNZKRA-QHCPKHFHSA-N -1 3 465.550 3.556 50 0 JHAAHM Cc1cc(C)n(CCCNC(=O)c2cc(S(=O)(=O)[N-]Cc3ccco3)c(Cl)cc2Cl)n1 ZINC000012690428 195088120 /nfs/dbraw/zinc/08/81/20/195088120.db2.gz JRZNUUFWNHEAGJ-UHFFFAOYSA-N -1 3 485.393 3.698 50 0 JHAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccc(F)c(Cl)c1)NCc1ccccc1Cl ZINC000020663887 195197108 /nfs/dbraw/zinc/19/71/08/195197108.db2.gz GRIWAMPUKSQETF-UHFFFAOYSA-N -1 3 478.336 3.963 50 0 JHAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccc(F)c(Cl)c1)NCc1ccccc1Cl ZINC000020663887 195197111 /nfs/dbraw/zinc/19/71/11/195197111.db2.gz GRIWAMPUKSQETF-UHFFFAOYSA-N -1 3 478.336 3.963 50 0 JHAAHM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 ZINC000021322125 195294163 /nfs/dbraw/zinc/29/41/63/195294163.db2.gz KIAOTRPHMXCJHA-UHFFFAOYSA-N -1 3 494.617 3.809 50 0 JHAAHM CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000064941928 518401961 /nfs/dbraw/zinc/40/19/61/518401961.db2.gz UGUBKWAICYYCDE-SFHVURJKSA-N -1 3 474.539 3.658 50 0 JHAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1 ZINC000033078176 519731902 /nfs/dbraw/zinc/73/19/02/519731902.db2.gz OGYDOSPEKTZEAB-UHFFFAOYSA-N -1 3 466.567 3.888 50 0 JHAAHM CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc1)C2=O ZINC000084735459 519857746 /nfs/dbraw/zinc/85/77/46/519857746.db2.gz NCYTXSLANYKBLT-UHFFFAOYSA-N -1 3 498.605 3.625 50 0 JHAAHM CCOc1ccc(NC(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]CCOC)s3)cc2)cc1 ZINC000064999731 521115014 /nfs/dbraw/zinc/11/50/14/521115014.db2.gz HBDRPPUMELXYKO-UHFFFAOYSA-N -1 3 460.577 3.991 50 0 JHAAHM COc1cc(OC)cc(C(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c1 ZINC000033272943 522847701 /nfs/dbraw/zinc/84/77/01/522847701.db2.gz HMIAUYTUYBUEIQ-UHFFFAOYSA-N -1 3 470.526 3.967 50 0 JHAAHM COCCCN(Cc1nc(=O)c2c(-c3ccccc3C)csc2[n-]1)C[C@H](O)COC(C)C ZINC000036205808 523269782 /nfs/dbraw/zinc/26/97/82/523269782.db2.gz APCKPIKIQABTSP-SFHVURJKSA-N -1 3 459.612 3.584 50 0 JHAAHM COc1ccc(C(=O)[N-]c2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000009223509 523764411 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484.552 3.989 50 0 JHAAHM O=C(COc1ccc(Cl)cc1Br)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000009853571 555555096 /nfs/dbraw/zinc/55/50/96/555555096.db2.gz ANLPHHNEIZWHQZ-UHFFFAOYSA-N -1 3 493.832 3.512 50 0 JHAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000010219495 555653015 /nfs/dbraw/zinc/65/30/15/555653015.db2.gz FWRWGZAKVXSART-SFHVURJKSA-N -1 3 462.955 3.529 50 0 JHAAHM O=C(c1ccc(-c2nnn[n-]2)cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000014168420 555720936 /nfs/dbraw/zinc/72/09/36/555720936.db2.gz UJXFSXNIPJMGLQ-UHFFFAOYSA-N -1 3 460.488 3.692 50 0 JHAAHM O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000014168420 555720940 /nfs/dbraw/zinc/72/09/40/555720940.db2.gz UJXFSXNIPJMGLQ-UHFFFAOYSA-N -1 3 460.488 3.692 50 0 JHAAHM COc1ccc(NC(=O)c2ccc(C[N-]S(=O)(=O)c3ccc(F)c(F)c3F)cc2)cc1OC ZINC000014198805 555730455 /nfs/dbraw/zinc/73/04/55/555730455.db2.gz ZDZBWIAUDDNBIN-UHFFFAOYSA-N -1 3 480.464 3.852 50 0 JHAAHM 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COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000032665957 556466563 /nfs/dbraw/zinc/46/65/63/556466563.db2.gz QOGDEQPKZYRYGQ-IBGZPJMESA-N -1 3 476.938 3.708 50 0 JHAAHM Cc1cc(CN2CCN(Cc3nc(=O)c4c(-c5ccccc5Cl)csc4[n-]3)CC2)no1 ZINC000032759805 556487842 /nfs/dbraw/zinc/48/78/42/556487842.db2.gz UMIYRPJWJLQWKI-UHFFFAOYSA-N -1 3 455.971 3.919 50 0 JHAAHM Cc1ccc(C)c(NC(=O)[C@H]([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c1 ZINC000008598773 562945155 /nfs/dbraw/zinc/94/51/55/562945155.db2.gz YRDCBIMXXJHQCP-XMMPIXPASA-N -1 3 463.559 3.846 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccc(OC)cc3)c2)cc1 ZINC000008686567 562952809 /nfs/dbraw/zinc/95/28/09/562952809.db2.gz WSAYQCNCPPLYGM-UHFFFAOYSA-N -1 3 497.573 3.594 50 0 JHAAHM Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3ncc(C(=O)N4CCCCC4)c([O-])c3c2)c1 ZINC000006181322 569588576 /nfs/dbraw/zinc/58/85/76/569588576.db2.gz HPEFOUFEDNYNFJ-UHFFFAOYSA-N -1 3 453.564 3.596 50 0 JHAAHM Cn1c2ccc([N-]S(=O)(=O)c3ccccc3)cc2nc1CCN1CCN(c2ccccc2)CC1 ZINC000057264370 569595174 /nfs/dbraw/zinc/59/51/74/569595174.db2.gz ZNWHLADOXBUABP-UHFFFAOYSA-N -1 3 475.618 3.739 50 0 JHAAHM CS(=O)(=O)[N-]c1ccc(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)cc1 ZINC000008710342 569595730 /nfs/dbraw/zinc/59/57/30/569595730.db2.gz VDQVGKIJCMHSNU-UHFFFAOYSA-N -1 3 471.608 3.604 50 0 JHAAHM COc1cccc([C@H](CNC(=O)c2sc3[n-]c(CSC)nc(=O)c3c2C)N2CCCC2)c1 ZINC000032988471 569609888 /nfs/dbraw/zinc/60/98/88/569609888.db2.gz FLQITRISQHDTRL-KRWDZBQOSA-N -1 3 472.636 3.732 50 0 JHAAHM O=C(c1cccs1)c1ccccc1C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000033000850 569614339 /nfs/dbraw/zinc/61/43/39/569614339.db2.gz AIAUFSVUAUCTPO-UHFFFAOYSA-N -1 3 460.602 3.624 50 0 JHAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cccc(C)c1N(CCOc1ccc(C(C)(C)C)cc1)C2=O ZINC000033014267 569617992 /nfs/dbraw/zinc/61/79/92/569617992.db2.gz LGUCURCRUNNSKS-SANMLTNESA-N -1 3 494.617 3.873 50 0 JHAAHM C[C@H](NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1 ZINC000033026630 569621313 /nfs/dbraw/zinc/62/13/13/569621313.db2.gz VCCWPTVUFKAJCI-CYFREDJKSA-N -1 3 492.576 3.778 50 0 JHAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NC3CCCCC3)c2)cc1 ZINC000065025266 569650631 /nfs/dbraw/zinc/65/06/31/569650631.db2.gz WZAMWDJAOOGSJT-UHFFFAOYSA-N -1 3 499.681 3.553 50 0 JHAAHM Cc1cccc(C[N-]S(=O)(=O)[C@H]2CON(C)[C@@H]2c2cccc(OCc3ccccc3)c2)c1 ZINC000034738977 569654768 /nfs/dbraw/zinc/65/47/68/569654768.db2.gz HAKBCFYMDAWRQW-LOSJGSFVSA-N -1 3 452.576 3.980 50 0 JHAAHM CCCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000065074503 569656977 /nfs/dbraw/zinc/65/69/77/569656977.db2.gz FWFXZGSBUFIOLW-UHFFFAOYSA-N -1 3 468.535 3.773 50 0 JHAAHM Cc1ccc(C[N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)o1 ZINC000065117011 569666935 /nfs/dbraw/zinc/66/69/35/569666935.db2.gz WJRWUFRYICWJTI-UHFFFAOYSA-N -1 3 451.595 3.796 50 0 JHAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]Cc3ccco3)c2)sc1C(=O)N1CCCCC1 ZINC000065117099 569667032 /nfs/dbraw/zinc/66/70/32/569667032.db2.gz PWBLIDJPNHSQJB-UHFFFAOYSA-N -1 3 451.595 3.878 50 0 JHAAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1[O-])C[C@H](c1ccc(OC)c(OC)c1)N2 ZINC000065298565 569670906 /nfs/dbraw/zinc/67/09/06/569670906.db2.gz CIMCSQASYRPTHK-LJQANCHMSA-N -1 3 453.539 3.882 50 0 biogenic JHAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[n-]c(=O)c2C1 ZINC000067291383 569685432 /nfs/dbraw/zinc/68/54/32/569685432.db2.gz SEYCCOHWQUFUHU-UHFFFAOYSA-N -1 3 478.574 3.683 50 0 JHAAHM COc1ccccc1CN1CCc2nc(SCC(=O)NCc3ccccc3Cl)[n-]c(=O)c2C1 ZINC000067291247 569685534 /nfs/dbraw/zinc/68/55/34/569685534.db2.gz LWOVPWSOMHBDEC-UHFFFAOYSA-N -1 3 485.009 3.811 50 0 JHAAHM C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000035380254 569686689 /nfs/dbraw/zinc/68/66/89/569686689.db2.gz MOPJQXGDXJWFMS-OAHLLOKOSA-N -1 3 486.644 3.781 50 0 JHAAHM COCC(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)[O-] ZINC000035422749 569692838 /nfs/dbraw/zinc/69/28/38/569692838.db2.gz GNSHAPUZFOGXRV-UHFFFAOYSA-N -1 3 459.546 3.881 50 0 JHAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](c2ccccc2)C1 ZINC000072314476 569701997 /nfs/dbraw/zinc/70/19/97/569701997.db2.gz VSBKGHAAHNMSKZ-XMMPIXPASA-N -1 3 499.614 3.997 50 0 JHAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccco2)C1 ZINC000072314491 569701999 /nfs/dbraw/zinc/70/19/99/569701999.db2.gz AJAZZNZDNYWZNV-NRFANRHFSA-N -1 3 473.576 3.890 50 0 JHAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCNc1nc(-c2ccc(OC)cc2)nc2ccccc21 ZINC000095841791 569729004 /nfs/dbraw/zinc/72/90/04/569729004.db2.gz QITVIRFDIFHYJP-UHFFFAOYSA-N -1 3 498.586 3.544 50 0 JHAAHM COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)C(C)C)cc32)CC1 ZINC000036359612 569772449 /nfs/dbraw/zinc/77/24/49/569772449.db2.gz WGUAZGRPPKPKED-HSZRJFAPSA-N -1 3 450.539 3.719 50 0 JHAAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])C(C(=O)c2ccccc2)=NN3c2ccccc2OC)cc1 ZINC000100909666 569775117 /nfs/dbraw/zinc/77/51/17/569775117.db2.gz IQJNBQQCXJXSGV-ISKFKSNPSA-N -1 3 469.497 3.711 50 0 JHAAHM O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc([O-])c1CN1CCO[C@@H](c2ccccc2)C1 ZINC000101407675 569796934 /nfs/dbraw/zinc/79/69/34/569796934.db2.gz UIPFSFIFUSFCFF-RUZDIDTESA-N -1 3 496.007 3.895 50 0 JHAAHM O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c([O-])c1CN1CCO[C@@H](c2ccccc2)C1 ZINC000101407675 569796935 /nfs/dbraw/zinc/79/69/35/569796935.db2.gz UIPFSFIFUSFCFF-RUZDIDTESA-N -1 3 496.007 3.895 50 0 JHAAHM COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000102763330 569822479 /nfs/dbraw/zinc/82/24/79/569822479.db2.gz RHPRQVORZDVIRZ-WXFUMESZSA-N -1 3 478.476 3.903 50 0 JHAAHM O=C(Nc1ccc(F)cc1)C1CC(=O)Nc2nc(SCc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000046075190 569843960 /nfs/dbraw/zinc/84/39/60/569843960.db2.gz MTAZUFFLBZGECL-HNNXBMFYSA-N -1 3 458.902 3.919 50 0 JHAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)NCc2ccc(Cl)cc2)cc1Cl ZINC000051316640 569851046 /nfs/dbraw/zinc/85/10/46/569851046.db2.gz ZMQOOUKVTVMPLF-UHFFFAOYSA-N -1 3 490.372 3.833 50 0 JHAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)NCc2ccc(Cl)cc2)cc1Cl ZINC000051316640 569851047 /nfs/dbraw/zinc/85/10/47/569851047.db2.gz ZMQOOUKVTVMPLF-UHFFFAOYSA-N -1 3 490.372 3.833 50 0 JHAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000136328446 569864606 /nfs/dbraw/zinc/86/46/06/569864606.db2.gz XIPJFVLQFHAEMC-WMTXJRDZSA-N -1 3 488.496 3.762 50 0 JHAAHM COc1cc(OC)cc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccco2)c1 ZINC000225517500 570001740 /nfs/dbraw/zinc/00/17/40/570001740.db2.gz YZFMMXGDUHGESV-OAQYLSRUSA-N -1 3 469.519 3.660 50 0 JHAAHM COc1cc(OC)cc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccco2)c1 ZINC000225517469 570001799 /nfs/dbraw/zinc/00/17/99/570001799.db2.gz YZFMMXGDUHGESV-NRFANRHFSA-N -1 3 469.519 3.660 50 0 JHAAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCO3 ZINC000225782232 570021332 /nfs/dbraw/zinc/02/13/32/570021332.db2.gz STBDMXGUMJNKPN-IBGZPJMESA-N -1 3 486.937 3.686 50 0 JHAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Br)cc2)[C@@H]3c2cccnc2)cc1 ZINC000239611814 570052630 /nfs/dbraw/zinc/05/26/30/570052630.db2.gz FFBHEJYHCCZFAR-NJDAHSKKSA-N -1 3 480.318 3.904 50 0 JHAAHM O=C([O-])CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299758558 570174384 /nfs/dbraw/zinc/17/43/84/570174384.db2.gz MTQQAUQIEBGJQW-WMZHIEFXSA-N -1 3 476.543 3.978 50 0 JHAAHM O=c1[n-]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2 ZINC000000720046 193905358 /nfs/dbraw/zinc/90/53/58/193905358.db2.gz REGWGIFRNOKPGW-UHFFFAOYSA-N -1 3 460.359 3.780 50 0 biogenic,in-vitro JHAAHM COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)cc1 ZINC000002656354 194163362 /nfs/dbraw/zinc/16/33/62/194163362.db2.gz PGCPGNKTDNBXSH-UHFFFAOYSA-N -1 3 488.949 3.623 50 0 JHAAHM COc1ccccc1CNC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1 ZINC000002938477 194174252 /nfs/dbraw/zinc/17/42/52/194174252.db2.gz QGJZZKFEONQAJM-SFHVURJKSA-N -1 3 493.379 3.777 50 0 JHAAHM O=C(C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1)NCCc1ccccc1 ZINC000002938483 194174579 /nfs/dbraw/zinc/17/45/79/194174579.db2.gz OVBXVWOPMNATOC-IBGZPJMESA-N -1 3 477.380 3.811 50 0 JHAAHM COc1ccc(CNC(=O)C[C@@H]([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccco2)cc1 ZINC000003032745 194213261 /nfs/dbraw/zinc/21/32/61/194213261.db2.gz XAMWOHTXPNPQNI-LJQANCHMSA-N -1 3 493.379 3.777 50 0 JHAAHM COc1ccc(CNC(=O)C[C@H]([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccco2)cc1 ZINC000003032743 194213381 /nfs/dbraw/zinc/21/33/81/194213381.db2.gz XAMWOHTXPNPQNI-IBGZPJMESA-N -1 3 493.379 3.777 50 0 JHAAHM CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)c1 ZINC000003022424 194209140 /nfs/dbraw/zinc/20/91/40/194209140.db2.gz VXYJQHXLMREGFK-UHFFFAOYSA-N -1 3 472.494 3.684 50 0 JHAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000003297077 194270773 /nfs/dbraw/zinc/27/07/73/194270773.db2.gz ZDRPQGMYOJGHPG-UHFFFAOYSA-N -1 3 479.876 3.730 50 0 JHAAHM COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000003444718 194326553 /nfs/dbraw/zinc/32/65/53/194326553.db2.gz NXUJJAIGNXBLMH-CQSZACIVSA-N -1 3 459.351 3.712 50 0 JHAAHM CCCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C(=O)Nc2ccc(Br)cc2)N1 ZINC000004112611 194379883 /nfs/dbraw/zinc/37/98/83/194379883.db2.gz YCZYPXPUGDWMMR-MRXNPFEDSA-N -1 3 450.255 3.807 50 0 JHAAHM Cc1ccc(C)c(N2CCN(C(=O)[C@H](Cc3ccccc3)[N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000004762904 194396492 /nfs/dbraw/zinc/39/64/92/194396492.db2.gz XHEHAMYQHMASRH-QFIPXVFZSA-N -1 3 483.659 3.603 50 0 JHAAHM CCCCOc1ccc(CN2c3ccccc3[C@]3(SC([N-]C(C)=O)=NN3C(C)=O)C2=O)cc1OC ZINC000009925747 195023689 /nfs/dbraw/zinc/02/36/89/195023689.db2.gz GBOOOHFMCSJKSZ-VWLOTQADSA-N -1 3 496.589 3.576 50 0 JHAAHM CCCCOc1ccccc1CN1c2ccc(C)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009925769 195023853 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570172309 /nfs/dbraw/zinc/17/23/09/570172309.db2.gz JZFYOFVSDPWIRV-INIZCTEOSA-N -1 3 450.499 3.631 50 0 JHAAHM Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@@]3([O-])C(F)(F)F)cc2)c(C)c1Br ZINC000000652858 193877752 /nfs/dbraw/zinc/87/77/52/193877752.db2.gz MUDROFVVGAGUDR-QGZVFWFLSA-N -1 3 459.266 3.783 50 0 JHAAHM COc1ccccc1CNC(=O)CSc1nc2[n-]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000003014300 194206852 /nfs/dbraw/zinc/20/68/52/194206852.db2.gz QXUVMFRBRRTDIL-UHFFFAOYSA-N -1 3 489.479 3.545 50 0 JHAAHM COc1ccccc1CNC(=O)CSc1nc2n[n-]cc2c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000003014300 194206855 /nfs/dbraw/zinc/20/68/55/194206855.db2.gz QXUVMFRBRRTDIL-UHFFFAOYSA-N -1 3 489.479 3.545 50 0 JHAAHM CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)c2)cc1 ZINC000003022462 194209303 /nfs/dbraw/zinc/20/93/03/194209303.db2.gz OKVAOMIWWQDZMM-UHFFFAOYSA-N -1 3 472.494 3.684 50 0 JHAAHM Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)c2)cc1F ZINC000003022985 194209738 /nfs/dbraw/zinc/20/97/38/194209738.db2.gz 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CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)cc1 ZINC000012605285 195050568 /nfs/dbraw/zinc/05/05/68/195050568.db2.gz PMZRMXLXVXQXEG-DEOSSOPVSA-N -1 3 467.591 3.919 50 0 JHAAHM COc1ccc(-c2csc(NC(=O)CCc3c(C)nc(C)[n-]c3=O)n2)cc1Br ZINC000012760224 195110482 /nfs/dbraw/zinc/11/04/82/195110482.db2.gz CYCWQXANMQWFGD-UHFFFAOYSA-N -1 3 463.357 3.853 50 0 JHAAHM COc1cc(NC(=O)[C@H](C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cc(OC)c1 ZINC000012807321 195142268 /nfs/dbraw/zinc/14/22/68/195142268.db2.gz SWNSSIHHRDORMJ-ZDUSSCGKSA-N -1 3 451.508 3.658 50 0 JHAAHM CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)c1cccc(F)c1 ZINC000012901749 195177812 /nfs/dbraw/zinc/17/78/12/195177812.db2.gz PESMLMQWCIOGMM-QFIPXVFZSA-N -1 3 490.000 3.990 50 0 JHAAHM Cc1cc(C(=O)COC(=O)C[N-]S(=O)(=O)C=Cc2ccccc2)c(C)n1Cc1cccs1 ZINC000020896409 195240044 /nfs/dbraw/zinc/24/00/44/195240044.db2.gz PRXOYRPQKDBWJS-ZRDIBKRKSA-N -1 3 472.588 3.531 50 0 JHAAHM 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CCN(Cc1ccccc1)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033033650 521369439 /nfs/dbraw/zinc/36/94/39/521369439.db2.gz RDGQEQOOOLJSLF-UHFFFAOYSA-N -1 3 478.618 3.559 50 0 JHAAHM CCCc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCCN4CCCC4=O)CC3)cc2)cc1 ZINC000033115350 521410703 /nfs/dbraw/zinc/41/07/03/521410703.db2.gz JJZQULPKIMWPLD-UHFFFAOYSA-N -1 3 483.634 3.600 50 0 JHAAHM CN(C)[C@H](C[N-]S(=O)(=O)c1cc(Br)ccc1Br)Cc1ccccc1 ZINC000048287752 522085387 /nfs/dbraw/zinc/08/53/87/522085387.db2.gz LRYCBIZNQVCYCE-HNNXBMFYSA-N -1 3 476.234 3.663 50 0 JHAAHM COCCCN(Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C[C@H](O)COC(C)(C)C ZINC000036205530 523268505 /nfs/dbraw/zinc/26/85/05/523268505.db2.gz ZDQJYKUSOSTVDM-SFHVURJKSA-N -1 3 459.612 3.666 50 0 JHAAHM COCCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[n-]1)C[C@H](O)COCc1ccco1 ZINC000036207651 523268624 /nfs/dbraw/zinc/26/86/24/523268624.db2.gz NKMAJYLZGDLSEB-FQEVSTJZSA-N -1 3 497.617 3.969 50 0 JHAAHM COCCCN1CCc2nc(SCc3nc(-c4ccccc4OC)oc3C)[n-]c(=O)c2C1 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/nfs/dbraw/zinc/25/05/89/524250589.db2.gz NIPIDQMVMFKXMQ-UHFFFAOYSA-N -1 3 460.918 3.878 50 0 JHAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(F)ccc3F)[n-]c(=O)c2C1 ZINC000033331788 524454695 /nfs/dbraw/zinc/45/46/95/524454695.db2.gz RRQMEBCVYVSLHB-UHFFFAOYSA-N -1 3 472.517 3.758 50 0 JHAAHM Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(N2CCC[C@H](C[NH+]3CCCC3)C2)c(C(=O)[O-])c1 ZINC000033253756 524871334 /nfs/dbraw/zinc/87/13/34/524871334.db2.gz OGFJKGLXBRCXDD-GOSISDBHSA-N -1 3 475.586 3.945 50 0 JHAAHM C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2COc3ccccc3O2)c1)c1ccccc1 ZINC000043191022 525211808 /nfs/dbraw/zinc/21/18/08/525211808.db2.gz BANJRRMLIGHKQM-LPHOPBHVSA-N -1 3 486.977 3.949 50 0 JHAAHM C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2COc3ccccc3O2)c1)c1ccccc1 ZINC000043191020 525326726 /nfs/dbraw/zinc/32/67/26/525326726.db2.gz BANJRRMLIGHKQM-VQIMIIECSA-N -1 3 486.977 3.949 50 0 JHAAHM Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nc3c2nc[n-]c3=O)cc1 ZINC000012462128 525898873 /nfs/dbraw/zinc/89/88/73/525898873.db2.gz QJDFVSQDJWSMQF-UHFFFAOYSA-N -1 3 470.352 3.911 50 0 biogenic,in-vitro JHAAHM O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)ccc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000033253747 526353791 /nfs/dbraw/zinc/35/37/91/526353791.db2.gz UHHKEYFYDSGKBV-KRWDZBQOSA-N -1 3 461.559 3.637 50 0 JHAAHM O=S(=O)([N-]Cc1ccccn1)c1ccc(S(=O)(=O)c2ncc(C(F)(F)F)cc2Cl)s1 ZINC000006165927 527233160 /nfs/dbraw/zinc/23/31/60/527233160.db2.gz CUTFLYJYBKFHQB-UHFFFAOYSA-N -1 3 497.929 3.522 50 0 JHAAHM O=c1nc(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)[n-]c2sc(-c3ccccc3)cc21 ZINC000022789406 527438445 /nfs/dbraw/zinc/43/84/45/527438445.db2.gz VXSYYVMOXTZNMS-UHFFFAOYSA-N -1 3 458.587 3.904 50 0 JHAAHM O=C([N-]c1nnc([C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2)o1)c1ccccc1F ZINC000033291180 527537965 /nfs/dbraw/zinc/53/79/65/527537965.db2.gz IVDPKIURDMPKIS-NSHDSACASA-N -1 3 450.348 3.880 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(C)c(C)c3Br)cc2)cc1 ZINC000000675773 553749513 /nfs/dbraw/zinc/74/95/13/553749513.db2.gz PLYRYBXEAPIEOD-UHFFFAOYSA-N -1 3 479.356 3.553 50 0 JHAAHM COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1[O-] ZINC000000820815 553786160 /nfs/dbraw/zinc/78/61/60/553786160.db2.gz GWPIORBREMXPHQ-SFHVURJKSA-N -1 3 461.312 3.577 50 0 JHAAHM CSCC[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(Br)cc1F ZINC000002469101 554224546 /nfs/dbraw/zinc/22/45/46/554224546.db2.gz XJLBRCBTGTUXKE-CYBMUJFWSA-N -1 3 467.407 3.688 50 0 JHAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)N2CCC(Cc4ccccc4)CC2)[n-]c3=O)cc1 ZINC000002717912 554303072 /nfs/dbraw/zinc/30/30/72/554303072.db2.gz UXCVOZAJXMERRN-UHFFFAOYSA-N -1 3 473.602 3.991 50 0 JHAAHM O=C([N-]c1ncn(Cc2cccc(F)c2)n1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl ZINC000002792752 554348289 /nfs/dbraw/zinc/34/82/89/554348289.db2.gz KDDMCGNDPIEXEL-UHFFFAOYSA-N -1 3 498.367 3.809 50 0 JHAAHM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1Cn1nnc2ccccc21 ZINC000008837256 554737866 /nfs/dbraw/zinc/73/78/66/554737866.db2.gz RLNKKIKRXDRZKK-QPPBQGQZSA-N -1 3 453.502 3.658 50 0 biogenic JHAAHM CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)cc(I)c1[O-] ZINC000008837926 554739128 /nfs/dbraw/zinc/73/91/28/554739128.db2.gz IQHOMKCWHTWDFO-MRXNPFEDSA-N -1 3 485.347 3.874 50 0 JHAAHM C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)c1nc2ccccc2c(=O)[nH]1 ZINC000009053995 554873419 /nfs/dbraw/zinc/87/34/19/554873419.db2.gz CWFXDILAVVWVGE-OAHLLOKOSA-N -1 3 497.960 3.973 50 0 JHAAHM CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1cc(Br)ccc1[O-] ZINC000009096077 554894449 /nfs/dbraw/zinc/89/44/49/554894449.db2.gz MWFBGGGUTZGPPX-UHFFFAOYSA-N -1 3 454.375 3.929 50 0 JHAAHM COc1cc([C@@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2CCCO)cc(OC)c1OC ZINC000009124561 554915912 /nfs/dbraw/zinc/91/59/12/554915912.db2.gz ULRBBRWEUXVUOO-JOCHJYFZSA-N -1 3 487.940 3.698 50 0 JHAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1OC ZINC000009172436 554954130 /nfs/dbraw/zinc/95/41/30/554954130.db2.gz WINMLKQZVCDRMM-UHFFFAOYSA-N -1 3 462.568 3.912 50 0 JHAAHM COc1ccc(-c2c3c(c4n2C(C)(C)CO[C@@H]4c2cc(Cl)ccc2[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000009252895 555027956 /nfs/dbraw/zinc/02/79/56/555027956.db2.gz RTBJHLAUCPQPQA-HSZRJFAPSA-N -1 3 495.963 3.928 50 0 JHAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000009274313 555046605 /nfs/dbraw/zinc/04/66/05/555046605.db2.gz OIAWOOXYMJELKL-UHFFFAOYSA-N -1 3 463.849 3.610 50 0 JHAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)Cn3nnc(-c4cccs4)n3)c2)c(C)c1 ZINC000009319717 555094291 /nfs/dbraw/zinc/09/42/91/555094291.db2.gz GSAHIEYLGVOPOL-UHFFFAOYSA-N -1 3 482.591 3.766 50 0 JHAAHM O=C(NCc1cccs1)[C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1 ZINC000009559402 555354109 /nfs/dbraw/zinc/35/41/09/555354109.db2.gz AVODBVKFNAZSNO-INIZCTEOSA-N -1 3 471.423 3.908 50 0 JHAAHM O=C(NCc1ccc(F)cc1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000009559583 555354976 /nfs/dbraw/zinc/35/49/76/555354976.db2.gz JIFQVZVIPIUWTF-QGZVFWFLSA-N -1 3 497.411 3.856 50 0 JHAAHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000009668640 555382443 /nfs/dbraw/zinc/38/24/43/555382443.db2.gz BCMILQBCROBTSM-UHFFFAOYSA-N -1 3 454.548 3.542 50 0 JHAAHM CCCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)c2)CC1 ZINC000013357377 555384198 /nfs/dbraw/zinc/38/41/98/555384198.db2.gz VGKGNOQCLUBOCC-UHFFFAOYSA-N -1 3 471.623 3.791 50 0 JHAAHM O=C(NCc1ccccc1Cl)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000009692388 555419267 /nfs/dbraw/zinc/41/92/67/555419267.db2.gz YGMGVXJYRSIHIF-LJQANCHMSA-N -1 3 472.979 3.681 50 0 JHAAHM O=C(Nc1cccc(Cl)c1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692384 555419282 /nfs/dbraw/zinc/41/92/82/555419282.db2.gz LRHXXKAOUSRUNN-GOSISDBHSA-N -1 3 472.979 3.873 50 0 JHAAHM Cc1cccc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)c1C ZINC000009692410 555419302 /nfs/dbraw/zinc/41/93/02/555419302.db2.gz ACBZZEGUNYVPHS-FQEVSTJZSA-N -1 3 466.588 3.836 50 0 JHAAHM CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692419 555419644 /nfs/dbraw/zinc/41/96/44/555419644.db2.gz KFIZQPOCDNCFME-FQEVSTJZSA-N -1 3 466.588 3.782 50 0 JHAAHM C[C@H](NC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1)c1ccccc1 ZINC000009692490 555420026 /nfs/dbraw/zinc/42/00/26/555420026.db2.gz CXCCPOGYWDFBNG-YWZLYKJASA-N -1 3 452.561 3.588 50 0 JHAAHM O=C(N[C@@H]1CCCc2ccccc21)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692536 555420424 /nfs/dbraw/zinc/42/04/24/555420424.db2.gz WQEYUBHSHAWSHA-IFMALSPDSA-N -1 3 492.626 3.775 50 0 JHAAHM CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(-c3cccnc3)s2)c1 ZINC000009729187 555463773 /nfs/dbraw/zinc/46/37/73/555463773.db2.gz DJIPDIWROAKJAC-UHFFFAOYSA-N -1 3 451.961 3.536 50 0 JHAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000009740872 555472152 /nfs/dbraw/zinc/47/21/52/555472152.db2.gz BZZHRDDZQMVCKW-LJQANCHMSA-N -1 3 473.931 3.574 50 0 JHAAHM COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3C[C@@H](C)O[C@@H](C)C3)cc2[O-])cc1OC ZINC000013627585 555539900 /nfs/dbraw/zinc/53/99/00/555539900.db2.gz DLTWUGFCADKKFT-CALCHBBNSA-N -1 3 453.539 3.955 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1 ZINC000010078012 555616026 /nfs/dbraw/zinc/61/60/26/555616026.db2.gz LUFHRPGRWNNQDI-UHFFFAOYSA-N -1 3 472.519 3.531 50 0 JHAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(COc3ccc(I)cc3)o2)N1 ZINC000013958528 555662107 /nfs/dbraw/zinc/66/21/07/555662107.db2.gz XITGBQVBHSOCJK-MRXNPFEDSA-N -1 3 494.207 3.936 50 0 JHAAHM COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N-]S(=O)(=O)N1CCCCCC1 ZINC000014199289 555731020 /nfs/dbraw/zinc/73/10/20/555731020.db2.gz HEUQCALCQSTKLJ-UHFFFAOYSA-N -1 3 474.004 3.682 50 0 JHAAHM CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000010901253 555745992 /nfs/dbraw/zinc/74/59/92/555745992.db2.gz IIXPVOZUFXSPAK-UHFFFAOYSA-N -1 3 483.565 3.735 50 0 JHAAHM CCS(=O)(=O)[N-]c1cc2nc(-c3ccccc3)n(C)c2c(C(=O)N[C@H](C)c2c(C)nn(C)c2C)c1 ZINC000011784617 555816193 /nfs/dbraw/zinc/81/61/93/555816193.db2.gz YXFHINNXPWPCSY-OAHLLOKOSA-N -1 3 494.621 3.843 50 0 JHAAHM COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2[n-]c1=S ZINC000020645603 555846915 /nfs/dbraw/zinc/84/69/15/555846915.db2.gz LQNZWCBKCHCYQU-UHFFFAOYSA-N -1 3 492.645 3.833 50 0 JHAAHM CCCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(NC(=O)CC)cc3C)ccc21 ZINC000012180454 555934905 /nfs/dbraw/zinc/93/49/05/555934905.db2.gz MAKOTHDGQABREC-UHFFFAOYSA-N -1 3 479.624 3.637 50 0 JHAAHM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 ZINC000012521192 555992850 /nfs/dbraw/zinc/99/28/50/555992850.db2.gz RZPNFMVOHXKCMH-UHFFFAOYSA-N -1 3 479.602 3.890 50 0 JHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)c2)cc1 ZINC000012526221 555994406 /nfs/dbraw/zinc/99/44/06/555994406.db2.gz CVJRYVSFZAAVNG-UHFFFAOYSA-N -1 3 497.573 3.524 50 0 JHAAHM COc1ccc([C@H](CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)c(F)c3)c2)N(C)C)cc1 ZINC000012526395 555994683 /nfs/dbraw/zinc/99/46/83/555994683.db2.gz GWCMQHSUMBHFOV-DEOSSOPVSA-N -1 3 485.581 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ZINC000016050768 526156705 /nfs/dbraw/zinc/15/67/05/526156705.db2.gz JRUYNGDDVBGYTJ-UHFFFAOYSA-N -1 3 489.613 3.700 50 0 JHAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1)N1CC=C(c2ccccc2)CC1 ZINC000033029118 526674738 /nfs/dbraw/zinc/67/47/38/526674738.db2.gz WVIOWMRQOBKZAJ-HXUWFJFHSA-N -1 3 460.983 3.727 50 0 JHAAHM O=C(C[N-]S(=O)(=O)c1cc(-c2noc(C3CCC3)n2)cs1)Nc1ccc(Cl)cc1 ZINC000033279538 526886133 /nfs/dbraw/zinc/88/61/33/526886133.db2.gz MWHVYQJRAQONMS-UHFFFAOYSA-N -1 3 452.945 3.636 50 0 JHAAHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)Nc1ccc2c(c1)OCO2 ZINC000002873072 526966915 /nfs/dbraw/zinc/96/69/15/526966915.db2.gz LVNVUBGAXMAJFM-UHFFFAOYSA-N -1 3 460.895 3.887 50 0 JHAAHM O=C([N-]c1ccc(F)cc1F)c1nnc([C@H]2CCCN2S(=O)(=O)c2ccccc2F)s1 ZINC000064941577 527211719 /nfs/dbraw/zinc/21/17/19/527211719.db2.gz JMQRLFIUEVHNPC-OAHLLOKOSA-N -1 3 468.482 3.734 50 0 JHAAHM O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000012374588 527224663 /nfs/dbraw/zinc/22/46/63/527224663.db2.gz AEDSNOLILAIKNL-UHFFFAOYSA-N -1 3 468.362 3.813 50 0 JHAAHM N[C@H](Cc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCCO4)coc-2c1 ZINC000020412701 527389946 /nfs/dbraw/zinc/38/99/46/527389946.db2.gz PAXNVPZJVMRVBU-HXUWFJFHSA-N -1 3 473.481 3.802 50 0 biogenic JHAAHM O=C(NC1CCCCC1)[C@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1 ZINC000002469075 527515657 /nfs/dbraw/zinc/51/56/57/527515657.db2.gz LVSXACGHDPBJPV-QGZVFWFLSA-N -1 3 457.415 3.979 50 0 JHAAHM O=C(Nc1nc2ccccc2s1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000022699272 527516881 /nfs/dbraw/zinc/51/68/81/527516881.db2.gz GHXNYYDFUOEHJT-GOSISDBHSA-N -1 3 455.536 3.964 50 0 JHAAHM O=C([N-]c1nnc([C@@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2)o1)c1ccccc1F ZINC000033291181 527537785 /nfs/dbraw/zinc/53/77/85/527537785.db2.gz IVDPKIURDMPKIS-LLVKDONJSA-N -1 3 450.348 3.880 50 0 JHAAHM CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)CC(=O)N21 ZINC000002115131 554053076 /nfs/dbraw/zinc/05/30/76/554053076.db2.gz HLLBMPXTCIHPMV-SFHVURJKSA-N -1 3 471.344 3.650 50 0 biogenic JHAAHM COC(=O)[C@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1ccccc1OC)C(F)(F)F ZINC000002192083 554087177 /nfs/dbraw/zinc/08/71/77/554087177.db2.gz FVWNLVKPAMTLJX-KRWDZBQOSA-N -1 3 466.334 3.867 50 0 JHAAHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)[N-]c3ccccc3C)ccc1OCC)[nH]c2=O ZINC000002275927 554128848 /nfs/dbraw/zinc/12/88/48/554128848.db2.gz JEMLLYJWZQRTKM-UHFFFAOYSA-N -1 3 481.578 3.784 50 0 JHAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccc(Br)cc2)[n-]c3=O)cc1 ZINC000002717923 554303051 /nfs/dbraw/zinc/30/30/51/554303051.db2.gz ZFKPKGTYXBPGIQ-UHFFFAOYSA-N -1 3 470.352 3.911 50 0 JHAAHM CCSc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[n-]2)s1 ZINC000002718078 554303060 /nfs/dbraw/zinc/30/30/60/554303060.db2.gz BYUGXMQOEVIYAO-UHFFFAOYSA-N -1 3 473.609 3.832 50 0 JHAAHM COc1ccc(NC(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[n-]2)c(OC)c1 ZINC000002717863 554303120 /nfs/dbraw/zinc/30/31/20/554303120.db2.gz FXPPBXVTIXSGHJ-UHFFFAOYSA-N -1 3 471.926 3.923 50 0 JHAAHM Cc1cc2c(nc(C)n([N-]C(=O)CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)c2=O)s1 ZINC000002780806 554341834 /nfs/dbraw/zinc/34/18/34/554341834.db2.gz MDYFHRZRWIYURA-UHFFFAOYSA-N -1 3 459.881 3.981 50 0 JHAAHM CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000002871129 554395677 /nfs/dbraw/zinc/39/56/77/554395677.db2.gz FUXMDLGJGXJTRW-UHFFFAOYSA-N -1 3 456.520 3.912 50 0 JHAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)cc1 ZINC000002873861 554397173 /nfs/dbraw/zinc/39/71/73/554397173.db2.gz FUTZYLIKXXTPBC-UHFFFAOYSA-N -1 3 456.520 3.912 50 0 JHAAHM CCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccccc3OCC)cc2c1[O-] ZINC000006181174 554515646 /nfs/dbraw/zinc/51/56/46/554515646.db2.gz HEBGAOCESYUPLW-UHFFFAOYSA-N -1 3 471.579 3.672 50 0 JHAAHM CCOc1ccc([C@@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2CCO)cc1OC ZINC000008845409 554742587 /nfs/dbraw/zinc/74/25/87/554742587.db2.gz LEOSZRSEYMVSTR-JOCHJYFZSA-N -1 3 457.914 3.689 50 0 JHAAHM COc1ccc(-n2c(=O)[n-]c(=O)c3c2NC(c2cccs2)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000008868370 554762190 /nfs/dbraw/zinc/76/21/90/554762190.db2.gz CXFYFVASHPDLBD-UHFFFAOYSA-N -1 3 490.385 3.788 50 0 JHAAHM CC(C)c1ccc(S(=O)(=O)[C@@H](C[N-]S(=O)(=O)Cc2ccc(F)cc2)c2cccnc2)cc1 ZINC000009007371 554860422 /nfs/dbraw/zinc/86/04/22/554860422.db2.gz LTCJATKEDDEBFZ-QHCPKHFHSA-N -1 3 476.595 3.979 50 0 JHAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1cccnc1 ZINC000009087350 554889338 /nfs/dbraw/zinc/88/93/38/554889338.db2.gz SMLHYNNBOPRNJA-VAMGGRTRSA-N -1 3 450.292 3.895 50 0 JHAAHM COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(OC)c(OC)cc1OC ZINC000009087636 554889493 /nfs/dbraw/zinc/88/94/93/554889493.db2.gz TVBOVCNRTANOIX-GVAUOCQISA-N -1 3 490.512 3.772 50 0 JHAAHM CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CC)C(=O)C(C)(C)CO3)cc1 ZINC000009170781 554953582 /nfs/dbraw/zinc/95/35/82/554953582.db2.gz KXHVCIVTXOYYIK-UHFFFAOYSA-N -1 3 459.568 3.998 50 0 JHAAHM Cc1ccc(C2(C(=O)N3CCC(c4nc5c(nnn5Cc5ccccc5F)c(=O)[n-]4)CC3)CC2)cc1 ZINC000009202321 554973076 /nfs/dbraw/zinc/97/30/76/554973076.db2.gz BHWFQCFRXILHMJ-UHFFFAOYSA-N -1 3 486.551 3.861 50 0 JHAAHM Cc1ccc(OCC(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)cc1 ZINC000009250554 555023881 /nfs/dbraw/zinc/02/38/81/555023881.db2.gz YYUBMJGEADHRJC-UHFFFAOYSA-N -1 3 492.967 3.722 50 0 JHAAHM CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)C1=O ZINC000009337950 555105690 /nfs/dbraw/zinc/10/56/90/555105690.db2.gz JQBOMACYCXQNRH-AREMUKBSSA-N -1 3 453.502 3.836 50 0 JHAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCc1ccccc1 ZINC000009434208 555205081 /nfs/dbraw/zinc/20/50/81/555205081.db2.gz VBSPCXSVZCMGNV-UHFFFAOYSA-N -1 3 459.453 3.536 50 0 JHAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCc1ccccc1 ZINC000009434208 555205082 /nfs/dbraw/zinc/20/50/82/555205082.db2.gz VBSPCXSVZCMGNV-UHFFFAOYSA-N -1 3 459.453 3.536 50 0 JHAAHM CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000009496234 555280915 /nfs/dbraw/zinc/28/09/15/555280915.db2.gz OCTQXRULGFYFQQ-OAHLLOKOSA-N -1 3 480.011 3.679 50 0 JHAAHM Cc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000013148994 555351059 /nfs/dbraw/zinc/35/10/59/555351059.db2.gz XLVYHLWWKBBKCE-UHFFFAOYSA-N -1 3 482.949 3.867 50 0 JHAAHM COc1cccc([C@@]2(C)NC(=O)N([N-]C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2=O)c1 ZINC000009576367 555373138 /nfs/dbraw/zinc/37/31/38/555373138.db2.gz PJGPAPVHKCFOQF-HHHXNRCGSA-N -1 3 481.512 3.660 50 0 JHAAHM O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)Nc1ccc(Cl)cn1 ZINC000009664672 555374174 /nfs/dbraw/zinc/37/41/74/555374174.db2.gz YNDODHVFXACRPG-UHFFFAOYSA-N -1 3 494.356 3.662 50 0 JHAAHM CCn1c(SCc2nc(=O)c3c(C)c(C(=O)OC)sc3[n-]2)nnc1-c1ccc(OC)cc1 ZINC000009578473 555379814 /nfs/dbraw/zinc/37/98/14/555379814.db2.gz XRLGXORSWRFATN-UHFFFAOYSA-N -1 3 471.564 3.659 50 0 JHAAHM COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCc2nc3ccsc3c(=O)[n-]2)cc1 ZINC000009590620 555403599 /nfs/dbraw/zinc/40/35/99/555403599.db2.gz VCSZFMIYQSRQKG-UHFFFAOYSA-N -1 3 463.515 3.922 50 0 JHAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N(C)Cc1ccc2c(c1)OCO2 ZINC000009712533 555437160 /nfs/dbraw/zinc/43/71/60/555437160.db2.gz MXGRBUMVLHQLRI-UHFFFAOYSA-N -1 3 456.495 3.936 50 0 JHAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000009721562 555453650 /nfs/dbraw/zinc/45/36/50/555453650.db2.gz DVXHHILBOFQJGO-UHFFFAOYSA-N -1 3 472.545 3.934 50 0 JHAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1 ZINC000010021142 555595855 /nfs/dbraw/zinc/59/58/55/555595855.db2.gz YQHODUFNQBWLSN-FOCLMDBBSA-N -1 3 464.543 3.734 50 0 JHAAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000010060249 555612378 /nfs/dbraw/zinc/61/23/78/555612378.db2.gz WTIQSGWIKNLMJO-UHFFFAOYSA-N -1 3 473.576 3.728 50 0 JHAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000010077933 555615843 /nfs/dbraw/zinc/61/58/43/555615843.db2.gz YHFKIWWLUNCKDB-UHFFFAOYSA-N -1 3 483.565 3.663 50 0 JHAAHM Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000020108325 555643133 /nfs/dbraw/zinc/64/31/33/555643133.db2.gz WLZVOLBUTSMHCM-DHLKQENFSA-N -1 3 484.556 3.610 50 0 JHAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000010219498 555652914 /nfs/dbraw/zinc/65/29/14/555652914.db2.gz FWRWGZAKVXSART-GOSISDBHSA-N -1 3 462.955 3.529 50 0 JHAAHM Cc1c([O-])ccc2c(COC(=O)[C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)cc(=O)oc12 ZINC000013988539 555667670 /nfs/dbraw/zinc/66/76/70/555667670.db2.gz IIBJENGXRYANPH-CYBMUJFWSA-N -1 3 461.392 3.922 50 0 JHAAHM O=C(c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000014022216 555673384 /nfs/dbraw/zinc/67/33/84/555673384.db2.gz CPOZXPPKADFNTP-UHFFFAOYSA-N -1 3 494.548 3.747 50 0 JHAAHM CCc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)s1 ZINC000014122159 555695112 /nfs/dbraw/zinc/69/51/12/555695112.db2.gz UIDQKVJTUJXLLV-UHFFFAOYSA-N -1 3 462.984 3.753 50 0 JHAAHM C[C@@H]1CCC[C@H](NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)[C@@H]1C ZINC000020235684 555728606 /nfs/dbraw/zinc/72/86/06/555728606.db2.gz VIRHPVOBUQAHCO-UOSKARGWSA-N -1 3 458.609 3.652 50 0 JHAAHM C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450538 555781531 /nfs/dbraw/zinc/78/15/31/555781531.db2.gz HYORRYHZBFCWAP-LBPRGKRZSA-N -1 3 463.408 3.792 50 0 JHAAHM O=C(Nc1ccccc1[O-])C1CCN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000015043905 555866090 /nfs/dbraw/zinc/86/60/90/555866090.db2.gz MAHJOZPHSAGVMN-UHFFFAOYSA-N -1 3 457.379 3.823 50 0 JHAAHM CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[n-]1 ZINC000022185262 555882755 /nfs/dbraw/zinc/88/27/55/555882755.db2.gz SCVJYOMSTFWWAJ-IBGZPJMESA-N -1 3 454.596 3.695 50 0 JHAAHM Cc1ccc(-n2c(=O)[n-]c(=O)c3c2NC(c2ccco2)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000015304815 555894748 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