smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1S(=O)(=O)[N-]c1ccccc1 ZINC000024032650 556117692 /nfs/dbraw/zinc/11/76/92/556117692.db2.gz LWFIMWWKROSFPE-UHFFFAOYSA-N -2 0 481.393 4.359 50 0 JIAARL Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccs3)C[C@@H]2C)c1 ZINC000032971169 569603613 /nfs/dbraw/zinc/60/36/13/569603613.db2.gz GPIKEMZRZYDPBS-KRWDZBQOSA-N -2 0 471.604 4.271 50 0 JIAARL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](C(=O)[O-])[C@]12C ZINC000253617360 570105103 /nfs/dbraw/zinc/10/51/03/570105103.db2.gz VKIGFRHFMSSVNB-RMWCDRLPSA-N -3 0 462.583 4.337 50 0 JIAARL CC(C)CN(CC(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000035479703 519713602 /nfs/dbraw/zinc/71/36/02/519713602.db2.gz BNMMDPLSVBIIKS-UHFFFAOYSA-N -2 0 484.416 4.462 50 0 JIAARL Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1 ZINC000008618138 525288124 /nfs/dbraw/zinc/28/81/24/525288124.db2.gz UDQUKUSISGZDKZ-UHFFFAOYSA-N -2 0 476.363 4.200 50 0 JIAARL O=C([O-])c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000071328649 526383891 /nfs/dbraw/zinc/38/38/91/526383891.db2.gz JGPUTPSRSRUNDY-IBGZPJMESA-N -2 0 469.902 4.370 50 0 JIAARL C[C@@H](Sc1cc(C(=O)c2cc(F)ccc2[O-])cn2c(=O)c3c(nc12)sc1c3CCCC1)C(=O)[O-] ZINC000009128781 554926051 /nfs/dbraw/zinc/92/60/51/554926051.db2.gz GJFNCHQFBJPHAU-LLVKDONJSA-N -2 0 498.557 4.429 50 0 JIAARL O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCCCO2 ZINC000023883239 556098836 /nfs/dbraw/zinc/09/88/36/556098836.db2.gz SYZZPFAFFLMXTM-UHFFFAOYSA-N -2 0 451.806 4.019 50 0 JIAARL Cn1c(=O)c(C(c2ccc(F)cc2)c2c([O-])c3ccccc3n(C)c2=O)c([O-])c2ccccc21 ZINC000018199520 556307000 /nfs/dbraw/zinc/30/70/00/556307000.db2.gz CNOJFDYDHZOMHX-UHFFFAOYSA-N -2 0 456.473 4.121 50 0 JIAARL O=C([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000032961776 556579089 /nfs/dbraw/zinc/57/90/89/556579089.db2.gz LDEHLFPPMAUCFW-UHFFFAOYSA-N -2 0 477.995 4.227 50 0 JIAARL O=C([O-])Cc1ccc(N2C(=O)C([O-])=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000071328665 569697009 /nfs/dbraw/zinc/69/70/09/569697009.db2.gz PZNSCACSHLRSCN-NRFANRHFSA-N -2 0 483.929 4.299 50 0 JIAARL COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@H](c2ccc(C(=O)[O-])cc2)CC(=O)O4)cc1O ZINC000217672950 569880974 /nfs/dbraw/zinc/88/09/74/569880974.db2.gz CTLQYIIJCWDVHL-HNNXBMFYSA-N -2 0 474.421 4.019 50 0 biogenic JIAARL C[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Br)s2)C1 ZINC000058013935 195362438 /nfs/dbraw/zinc/36/24/38/195362438.db2.gz QFAMGRSIPBAABH-LLVKDONJSA-N -2 0 459.387 4.246 50 0 JIAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(NC(=O)Nc3ccccc3)c2)c1OC ZINC000022412234 521934753 /nfs/dbraw/zinc/93/47/53/521934753.db2.gz JNRKHYFPCUMWSI-VAWYXSNFSA-N -2 0 497.529 4.246 50 0 JIAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N(C)CCc2c(C)noc2C)c(C(=O)[O-])c1 ZINC000033253773 524252465 /nfs/dbraw/zinc/25/24/65/524252465.db2.gz FMBCXQHJWROGFF-UHFFFAOYSA-N -2 0 493.969 4.131 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1Cl ZINC000009373556 555135376 /nfs/dbraw/zinc/13/53/76/555135376.db2.gz WAZVNGAGDZXZQQ-UHFFFAOYSA-N -2 0 458.970 4.012 50 0 JIAARL Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccs3)CC2)c1C ZINC000032961865 556579449 /nfs/dbraw/zinc/57/94/49/556579449.db2.gz UEEYBUSQWNMYNL-UHFFFAOYSA-N -2 0 471.604 4.191 50 0 JIAARL COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)([O-])[O-] ZINC000001995108 554008478 /nfs/dbraw/zinc/00/84/78/554008478.db2.gz HUXIAXQSTATULQ-UHFFFAOYSA-N -2 0 452.197 4.335 50 0 in-vitro JIAARL Cc1cc(C)nc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cc(C)cc(C)n2)c1 ZINC000015276819 555892238 /nfs/dbraw/zinc/89/22/38/555892238.db2.gz POIXNGITVASQDG-UHFFFAOYSA-N -2 0 496.614 4.465 50 0 JIAARL O=C([O-])COc1ccccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096115839 569734918 /nfs/dbraw/zinc/73/49/18/569734918.db2.gz PHJYUYUNZSBNCV-INIZCTEOSA-N -2 0 458.422 4.070 50 0 biogenic JIAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1OC ZINC000003404872 194313393 /nfs/dbraw/zinc/31/33/93/194313393.db2.gz XJGQKZHAVRFOMR-ZZXKWVIFSA-N -2 0 465.833 4.275 50 0 JIAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1C ZINC000012631131 195063544 /nfs/dbraw/zinc/06/35/44/195063544.db2.gz ZLENJWGUSIJZSP-KRWDZBQOSA-N -2 0 452.532 4.293 50 0 JIAARL CC1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000058013931 195362405 /nfs/dbraw/zinc/36/24/05/195362405.db2.gz WLUUEVVHEKUHFZ-UHFFFAOYSA-N -2 0 459.387 4.246 50 0 JIAARL CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1C(=O)[O-] ZINC000033253318 521375732 /nfs/dbraw/zinc/37/57/32/521375732.db2.gz PPGLMNVOFWWHRX-UHFFFAOYSA-N -2 0 470.547 4.229 50 0 JIAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1 ZINC000000671758 553745672 /nfs/dbraw/zinc/74/56/72/553745672.db2.gz UGCDZOVTMUIBRO-UHFFFAOYSA-N -2 0 487.390 4.002 50 0 JIAARL O=C([O-])CSc1cc(C(=O)c2cc(F)ccc2[O-])cn2c(=O)c3c(nc12)sc1c3CCCC1 ZINC000002631616 554253438 /nfs/dbraw/zinc/25/34/38/554253438.db2.gz GNVBLLSMGRVGQI-UHFFFAOYSA-N -2 0 484.530 4.040 50 0 JIAARL Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1Cc1ccccc1 ZINC000013346092 555376693 /nfs/dbraw/zinc/37/66/93/555376693.db2.gz DQBZASYRSZIKDO-UHFFFAOYSA-N -2 0 492.513 4.022 50 0 JIAARL Cc1c(Cl)ccc2c1ncc(C(=O)[O-])c2Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000019795553 556374000 /nfs/dbraw/zinc/37/40/00/556374000.db2.gz IDTATMKRDZPZSY-UHFFFAOYSA-N -2 0 469.910 4.229 50 0 JIAARL CN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397354 569688105 /nfs/dbraw/zinc/68/81/05/569688105.db2.gz DSSKYTYHCNLPBM-UHFFFAOYSA-N -2 0 482.381 4.041 50 0 JIAARL O=C([O-])c1ccccc1NC(=O)c1ccc(Br)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000001196606 194067359 /nfs/dbraw/zinc/06/73/59/194067359.db2.gz YELOIGRJIUWBMO-UHFFFAOYSA-N -2 0 475.320 4.200 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2F)ccc1Cl ZINC000016125061 524642526 /nfs/dbraw/zinc/64/25/26/524642526.db2.gz VUTGRODUOVJRNJ-UHFFFAOYSA-N -2 0 488.921 4.228 50 0 JIAARL O=C([N-]C(=O)c1ccc(Cl)cc1)OCCCCOC(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000008437290 554588154 /nfs/dbraw/zinc/58/81/54/554588154.db2.gz WMGVBHCRCVCKSZ-UHFFFAOYSA-N -2 0 453.278 4.207 50 0 JIAARL Cc1sc2nc3c(S[C@@H](C)C(=O)[O-])cc(C(=O)c4cc(F)ccc4[O-])cn3c(=O)c2c1C ZINC000009643844 555356827 /nfs/dbraw/zinc/35/68/27/555356827.db2.gz HCVMPMHQOGNCQV-NSHDSACASA-N -2 0 472.519 4.167 50 0 JIAARL CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000063601022 569615698 /nfs/dbraw/zinc/61/56/98/569615698.db2.gz TXRXYXGMZMDCIK-UHFFFAOYSA-N -2 0 483.015 4.452 50 0 JIAARL CC(C)(CC(=O)[O-])CC(=O)Nc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000097527659 569745396 /nfs/dbraw/zinc/74/53/96/569745396.db2.gz MPSAYSCOVYGWCX-UHFFFAOYSA-N -2 0 487.347 4.219 50 0 JIAARL CC(=O)c1c([O-])c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000218040920 569882544 /nfs/dbraw/zinc/88/25/44/569882544.db2.gz PDUKRCJHRDYTQD-OAHLLOKOSA-N -2 0 474.421 4.409 50 0 biogenic JIAARL O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-] ZINC000004489082 194390759 /nfs/dbraw/zinc/39/07/59/194390759.db2.gz XIRDTMSOGDWMOX-UHFFFAOYSA-N -2 0 481.716 4.133 50 0 JIAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)c1C ZINC000012631128 195063494 /nfs/dbraw/zinc/06/34/94/195063494.db2.gz ZLENJWGUSIJZSP-QGZVFWFLSA-N -2 0 452.532 4.293 50 0 JIAARL CCCCCn1[n-]c(C)c(C(=O)c2ccc(C(=O)c3c(C)[n-]n(CCCCC)c3=O)cc2)c1=O ZINC000100115868 569753150 /nfs/dbraw/zinc/75/31/50/569753150.db2.gz CNQMTXVWJLZNIF-FGZHOGPDSA-N -2 0 466.582 4.101 50 0 JIAARL COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c([O-])ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000217596594 569880445 /nfs/dbraw/zinc/88/04/45/569880445.db2.gz JUVKLQBTRIGKAP-IBGZPJMESA-N -2 0 460.438 4.264 50 0 biogenic JIAARL CC(=O)c1c([O-])c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000218040840 569882561 /nfs/dbraw/zinc/88/25/61/569882561.db2.gz PDUKRCJHRDYTQD-HNNXBMFYSA-N -2 0 474.421 4.409 50 0 biogenic JIAARL O=C([O-])/C=C\C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C\C(=O)[O-])cc3)c2)cc1 ZINC000033388081 527548966 /nfs/dbraw/zinc/54/89/66/527548966.db2.gz HZFPOTBCYPWQSH-DZDAAMPGSA-N -2 0 488.452 4.430 50 0 in-vitro JIAARL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc3cc(C)cnc32)ccc1C ZINC000012585180 556082714 /nfs/dbraw/zinc/08/27/14/556082714.db2.gz HWPUOHKCRFLSEN-UHFFFAOYSA-N -2 0 497.598 4.462 50 0 JIAARL O=C([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000032961713 556578635 /nfs/dbraw/zinc/57/86/35/556578635.db2.gz LUBHPKIWPMBPKR-UHFFFAOYSA-N -2 0 477.995 4.227 50 0 JIAARL O=C([O-])c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000071328648 569696954 /nfs/dbraw/zinc/69/69/54/569696954.db2.gz JGPUTPSRSRUNDY-LJQANCHMSA-N -2 0 469.902 4.370 50 0 JIAARL COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@@H](c2ccc(C(=O)[O-])cc2)CC(=O)O4)cc1O ZINC000217672873 569881003 /nfs/dbraw/zinc/88/10/03/569881003.db2.gz CTLQYIIJCWDVHL-OAHLLOKOSA-N -2 0 474.421 4.019 50 0 biogenic JIAARL Cc1nn(C(=O)c2ccccc2)c([O-])c1[C@H](c1c(C)[n-]n(C(=O)c2ccccc2)c1=O)c1ccccc1 ZINC000261493372 570170307 /nfs/dbraw/zinc/17/03/07/570170307.db2.gz XAMCGKYCQITGPK-LNWKWYTESA-N -2 0 492.535 4.120 50 0 JIAARL O=C([O-])/C=C/C(=O)Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)/C=C/C(=O)[O-])cc3)cc2)cc1 ZINC000002924830 194171023 /nfs/dbraw/zinc/17/10/23/194171023.db2.gz ZXBMHMJDSXQKRO-WXUKJITCSA-N -2 0 488.452 4.430 50 0 JIAARL O=C([O-])CCSc1cc(C(=O)c2cc(F)ccc2[O-])cn2c(=O)c3c(nc12)sc1c3CCC1 ZINC000003425421 194319961 /nfs/dbraw/zinc/31/99/61/194319961.db2.gz ZKEGBOLHMJWAQA-UHFFFAOYSA-N -2 0 484.530 4.040 50 0 JIAARL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(CC)Cc2ccccc2)cc1 ZINC000035479645 521208672 /nfs/dbraw/zinc/20/86/72/521208672.db2.gz CJTDRMYADQGSRB-UHFFFAOYSA-N -2 0 455.536 4.006 50 0 JIAARL O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000013145815 555343455 /nfs/dbraw/zinc/34/34/55/555343455.db2.gz HPHFKLTTYSPYHG-VGOFMYFVSA-N -2 0 456.907 4.491 50 0 JIAARL CCCCN(Cc1ccccc1)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000064843990 569638084 /nfs/dbraw/zinc/63/80/84/569638084.db2.gz OLHXITLCOZLGSR-UHFFFAOYSA-N -2 0 469.563 4.396 50 0 JIAARL Cc1oncc1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c(C(F)(F)F)c1 ZINC000040155185 569820698 /nfs/dbraw/zinc/82/06/98/569820698.db2.gz UNQAOQFEOYOHTI-UHFFFAOYSA-N -2 0 497.451 4.072 50 0 JIAARL O=C([O-])/C=C/C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C/C(=O)[O-])cc3)c2)cc1 ZINC000002924824 194171015 /nfs/dbraw/zinc/17/10/15/194171015.db2.gz HZFPOTBCYPWQSH-QUMQEAAQSA-N -2 0 488.452 4.430 50 0 JIAARL O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000002989037 194196069 /nfs/dbraw/zinc/19/60/69/194196069.db2.gz PVMIDMRPYBSZLR-UHFFFAOYSA-N -2 0 464.377 4.052 50 0 JIAARL COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1OC ZINC000033480739 521979163 /nfs/dbraw/zinc/97/91/63/521979163.db2.gz XJGQKZHAVRFOMR-UTCJRWHESA-N -2 0 465.833 4.275 50 0 JIAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N(C)Cc1ccccc1 ZINC000033253909 524252137 /nfs/dbraw/zinc/25/21/37/524252137.db2.gz HZEYDOGCJRCAFE-UHFFFAOYSA-N -2 0 460.939 4.484 50 0 JIAARL Cc1cc(S(=O)(=O)[N-]c2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)sc1C(=O)[O-] ZINC000048309030 525420616 /nfs/dbraw/zinc/42/06/16/525420616.db2.gz VVJIZEMAFQFXPG-UHFFFAOYSA-N -2 0 464.952 4.486 50 0 JIAARL COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)ccc1O ZINC000096319059 536556589 /nfs/dbraw/zinc/55/65/89/536556589.db2.gz SSUJVYSOEKAFBV-UHFFFAOYSA-N -2 0 458.422 4.205 50 0 JIAARL O=C([O-])[C@H](CO[P@@](=O)([O-])OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002569587 554236719 /nfs/dbraw/zinc/23/67/19/554236719.db2.gz ZBPUWGDUVAAWJY-QHCPKHFHSA-N -2 0 497.440 4.312 50 0 JIAARL O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)NC[C@@H](c2c[nH]c3ccccc32)c2ccccc2Cl)c1 ZINC000032885514 556522315 /nfs/dbraw/zinc/52/23/15/556522315.db2.gz YSLVGYSBGNZMHR-HXUWFJFHSA-N -2 0 498.944 4.328 50 0 JIAARL O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)NC[C@H](c2c[nH]c3ccccc32)c2ccccc2Cl)c1 ZINC000032885513 556522331 /nfs/dbraw/zinc/52/23/31/556522331.db2.gz YSLVGYSBGNZMHR-FQEVSTJZSA-N -2 0 498.944 4.328 50 0 JIAARL CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397227 569687896 /nfs/dbraw/zinc/68/78/96/569687896.db2.gz LJFRMGMKFYBLPW-UHFFFAOYSA-N -2 0 451.957 4.322 50 0 JIAARL Cc1cc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(Cl)c(C)c3)n2)ccc1Cl ZINC000095946292 569731076 /nfs/dbraw/zinc/73/10/76/569731076.db2.gz PZBQEKJVQWOOGQ-UHFFFAOYSA-N -2 0 486.402 4.607 50 0 JIAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Br)cc1 ZINC000003833236 194362323 /nfs/dbraw/zinc/36/23/23/194362323.db2.gz WVHQZOPXYBEGBC-UHFFFAOYSA-N -2 0 475.320 4.200 50 0 JIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)cnc1N1CCC(Cc2ccccc2)CC1 ZINC000064843213 569637811 /nfs/dbraw/zinc/63/78/11/569637811.db2.gz PNOFXWSENRNNAA-UHFFFAOYSA-N -2 0 469.538 4.179 50 0 JIAARL CC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)cc1 ZINC000064843580 569638145 /nfs/dbraw/zinc/63/81/45/569638145.db2.gz GGXQIGUWOUMNCZ-UHFFFAOYSA-N -2 0 493.585 4.242 50 0 JIAARL O=C([O-])c1cnc(N2CCCCCCC2)c([N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000064844011 569638073 /nfs/dbraw/zinc/63/80/73/569638073.db2.gz DDMCFKIBYZVFRB-UHFFFAOYSA-N -2 0 474.402 4.175 50 0 JIAARL CCCCN(CC)c1ncc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397490 569688140 /nfs/dbraw/zinc/68/81/40/569688140.db2.gz KFPVPONAETWNKT-UHFFFAOYSA-N -2 0 462.391 4.031 50 0 JIAARL COc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c32)ccc1OCC(=O)[O-] ZINC000096116267 569735332 /nfs/dbraw/zinc/73/53/32/569735332.db2.gz GGDNIJLHUSJKEP-MRXNPFEDSA-N -2 0 488.448 4.079 50 0 biogenic JIAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2 ZINC000108850319 569859675 /nfs/dbraw/zinc/85/96/75/569859675.db2.gz RGLQIXVLWLGTDV-UHFFFAOYSA-N -2 0 480.524 4.170 50 0 JIAARL COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c([O-])ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000217596516 569880440 /nfs/dbraw/zinc/88/04/40/569880440.db2.gz JUVKLQBTRIGKAP-LJQANCHMSA-N -2 0 460.438 4.264 50 0 biogenic JIAARL O=C(c1ccccc1)c1ccc(OCC(O)COc2ccc(C(=O)c3ccccc3)c([O-])c2)cc1[O-] ZINC000001049729 194009604 /nfs/dbraw/zinc/00/96/04/194009604.db2.gz VZYBFCDYFROPPK-UHFFFAOYSA-N -2 0 484.504 4.379 50 0 JIAARL CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)ccc1OCc1ccccc1 ZINC000001140181 194044469 /nfs/dbraw/zinc/04/44/69/194044469.db2.gz BQAGCZOHPAPPRZ-STZFKDTASA-N -2 0 486.480 4.029 50 0 JIAARL COc1cc([N-]S(=O)(=O)c2ccc(Br)cc2Cl)c(C(=O)[O-])cc1OC(F)F ZINC000048354584 522753459 /nfs/dbraw/zinc/75/34/59/522753459.db2.gz PKDWMQJSMOUHEJ-UHFFFAOYSA-N -2 0 486.674 4.212 50 0 JIAARL O=C([O-])CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc(C(=O)[O-])c4)c(Cl)c1=O)(C3)C2 ZINC000002434062 554206850 /nfs/dbraw/zinc/20/68/50/554206850.db2.gz PQKVHUAWOIGWHF-KCTCVGQSSA-N -2 0 457.914 4.109 50 0 JIAARL Cc1sc2nc3c(S[C@H](C)C(=O)[O-])cc(C(=O)c4cc(F)ccc4[O-])cn3c(=O)c2c1C ZINC000009643847 555356838 /nfs/dbraw/zinc/35/68/38/555356838.db2.gz HCVMPMHQOGNCQV-LLVKDONJSA-N -2 0 472.519 4.167 50 0 JIAARL O=S(=O)([N-]c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1cccc2cccnc21 ZINC000012375246 555962182 /nfs/dbraw/zinc/96/21/82/555962182.db2.gz PNQFLSIMZIAAPA-UHFFFAOYSA-N -2 0 490.566 4.385 50 0 JIAARL Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccs4)cc3C(=O)[O-])CC2)c1C ZINC000032961632 556578404 /nfs/dbraw/zinc/57/84/04/556578404.db2.gz DSUDEGFEURMLNC-UHFFFAOYSA-N -2 0 471.604 4.191 50 0 JIAARL CCO[P@](=O)([O-])c1ccccc1OCCCCCOc1ccccc1[P@@](=O)([O-])OCC ZINC000008672765 562949958 /nfs/dbraw/zinc/94/99/58/562949958.db2.gz JHQRJGHQWPRCDL-UHFFFAOYSA-N -2 0 472.411 4.009 50 0 JIAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cnc1N1CCCCCCC1 ZINC000064844025 569638079 /nfs/dbraw/zinc/63/80/79/569638079.db2.gz HJJJRUIAOSNJRS-UHFFFAOYSA-N -2 0 453.948 4.013 50 0 JIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)cnc1N1CCC(Cc2ccccc2)CC1 ZINC000035397244 569687900 /nfs/dbraw/zinc/68/79/00/569687900.db2.gz DTHAZBLLROLQJS-UHFFFAOYSA-N -2 0 457.577 4.101 50 0 JIAARL CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCN(c3cccc(C)c3)[C@H](C)C2)cc1 ZINC000037009756 569781170 /nfs/dbraw/zinc/78/11/70/569781170.db2.gz DACXZWSGOBOSNT-LJQANCHMSA-N -2 0 494.617 4.167 50 0 JIAARL O=c1oc2ccccc2c([O-])c1C(c1ccc(N2CCOCC2)cc1)c1c([O-])c2ccccc2oc1=O ZINC000009109572 554898035 /nfs/dbraw/zinc/89/80/35/554898035.db2.gz AVRDIUCQSRCBPE-UHFFFAOYSA-N -2 0 497.503 4.327 50 0 JIAARL Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccs4)cc3C(=O)[O-])C[C@@H]2C)c1 ZINC000032962119 569602901 /nfs/dbraw/zinc/60/29/01/569602901.db2.gz PJTIBPBPPQYBQJ-KRWDZBQOSA-N -2 0 471.604 4.271 50 0 JIAARL CCCCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000064843948 569638063 /nfs/dbraw/zinc/63/80/63/569638063.db2.gz RUVQWZQVGZUQRU-UHFFFAOYSA-N -2 0 462.391 4.031 50 0 JIAARL Cc1ccccc1C1=CCN(c2ncc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000035397799 569688423 /nfs/dbraw/zinc/68/84/23/569688423.db2.gz MYBVEXSWSWGAHY-UHFFFAOYSA-N -2 0 467.522 4.322 50 0 JIAARL O=c1oc2ccccc2c([O-])c1C(c1ccc2c(c1)OCO2)c1c(=O)oc2ccccc2c1[O-] ZINC000100360904 569757941 /nfs/dbraw/zinc/75/79/41/569757941.db2.gz RRHGSCFLDXVUNI-UHFFFAOYSA-N -2 0 456.406 4.220 50 0 biogenic JIAARL O=C([O-])c1ccc(N2CCCCCC2)c([N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000058013932 195362450 /nfs/dbraw/zinc/36/24/50/195362450.db2.gz QBRAQVQJQNUYJW-UHFFFAOYSA-N -2 0 459.387 4.390 50 0 JIAARL CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000033253814 521669587 /nfs/dbraw/zinc/66/95/87/521669587.db2.gz OMPQWBZQJRQORM-UHFFFAOYSA-N -2 0 478.521 4.015 50 0 JIAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)c1OC ZINC000006142984 521934198 /nfs/dbraw/zinc/93/41/98/521934198.db2.gz KNJVUDLGPPPMNM-MDWZMJQESA-N -2 0 455.488 4.395 50 0 JIAARL O=C([O-])c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)N32)cc1 ZINC000002118767 554054502 /nfs/dbraw/zinc/05/45/02/554054502.db2.gz FOODUAFQDHAUBZ-JTHBVZDNSA-N -2 0 481.464 4.047 50 0 biogenic JIAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1O ZINC000011865780 555840840 /nfs/dbraw/zinc/84/08/40/555840840.db2.gz ADLVOBPLWRWQHR-UHFFFAOYSA-N -2 0 458.422 4.205 50 0 biogenic JIAARL O=C([O-])c1[nH]c2ccccc2c1C1(c2c3ccccc3[nH]c2C(=O)[O-])C(=O)Nc2ccccc21 ZINC000015016991 555858405 /nfs/dbraw/zinc/85/84/05/555858405.db2.gz AEHLKFAHQAVYFR-UHFFFAOYSA-N -2 0 451.438 4.332 50 0 JIAARL O=C([O-])[C@H](COCc1ccccc1)N(C(=O)OCC1c2ccccc2-c2ccccc21)P(=O)([O-])[O-] ZINC000098073403 569750238 /nfs/dbraw/zinc/75/02/38/569750238.db2.gz HDKXBXHVWSEBEV-QHCPKHFHSA-N -3 0 497.440 4.000 50 0 JIAARL C[C@H](OC([O-])=NC(=O)c1ccc(Cl)cc1)[C@H](C)OC([O-])=NC(=O)c1ccc(Cl)cc1 ZINC000001805330 194143632 /nfs/dbraw/zinc/14/36/32/194143632.db2.gz HBJFQHPGNSYLFC-RYUDHWBXSA-N -2 0 453.278 4.203 50 0 JIAARL COc1cccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cccc(OC)c2)c1 ZINC000002890696 194167565 /nfs/dbraw/zinc/16/75/65/194167565.db2.gz HJGISOVWKKFQMP-UHFFFAOYSA-N -2 0 498.582 4.459 50 0 JIAARL CCN(CC)c1ccc([N-]S(=O)(=O)c2cccs2)cc1S(=O)(=O)[N-]c1ccccc1OC ZINC000009373625 555135717 /nfs/dbraw/zinc/13/57/17/555135717.db2.gz MGVNXWRZSSTMQI-UHFFFAOYSA-N -2 0 495.648 4.205 50 0 JIAARL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)ccc1Br ZINC000032586117 556447058 /nfs/dbraw/zinc/44/70/58/556447058.db2.gz HIQTUAQDPCITHZ-UHFFFAOYSA-N -2 0 455.149 4.081 50 0 JIAARL O=C([O-])c1cnc(N2CCCCCCC2)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000064844005 569638059 /nfs/dbraw/zinc/63/80/59/569638059.db2.gz QIZZDYZGQXDRGG-UHFFFAOYSA-N -2 0 468.373 4.114 50 0 JIAARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000038186646 569800461 /nfs/dbraw/zinc/80/04/61/569800461.db2.gz XHVZITTZIUSXCF-WMZJFQQLSA-N -2 0 485.758 4.488 50 0 JIAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c1)C2=O ZINC000012600570 195045798 /nfs/dbraw/zinc/04/57/98/195045798.db2.gz ADEFVMFWPLGBQT-UHFFFAOYSA-N -2 0 491.308 4.293 50 0 JIAARL COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)c1OC ZINC000033535823 521980011 /nfs/dbraw/zinc/98/00/11/521980011.db2.gz KNJVUDLGPPPMNM-JYRVWZFOSA-N -2 0 455.488 4.395 50 0 JIAARL Cc1ccc(C)c(N2CCN(c3ccc([N-]S(=O)(=O)c4cccs4)cc3C(=O)[O-])CC2)c1 ZINC000032961637 556578492 /nfs/dbraw/zinc/57/84/92/556578492.db2.gz VFNLOPSZDHDVAO-UHFFFAOYSA-N -2 0 471.604 4.191 50 0 JIAARL Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)c1 ZINC000032961948 569602580 /nfs/dbraw/zinc/60/25/80/569602580.db2.gz DSSSBQYQXFIHCJ-UHFFFAOYSA-N -2 0 483.565 4.268 50 0 JIAARL CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1C ZINC000064844247 569638397 /nfs/dbraw/zinc/63/83/97/569638397.db2.gz ZEVDSCPXYQKJTN-UHFFFAOYSA-N -2 0 499.637 4.216 50 0 JIAARL O=C([O-])c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)N32)cc1 ZINC000002118768 554054391 /nfs/dbraw/zinc/05/43/91/554054391.db2.gz FOODUAFQDHAUBZ-GMAHTHKFSA-N -2 0 481.464 4.047 50 0 biogenic JIAARL COc1ccc([N-]S(=O)(=O)c2cccs2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000009126284 554919796 /nfs/dbraw/zinc/91/97/96/554919796.db2.gz LJEHROHODCKACE-UHFFFAOYSA-N -2 0 458.970 4.012 50 0 JIAARL O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1 ZINC000009126873 554921259 /nfs/dbraw/zinc/92/12/59/554921259.db2.gz GBIODHKEORYIQE-UHFFFAOYSA-N -2 0 474.457 4.446 50 0 JIAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1C(=O)[O-] ZINC000019800849 556378183 /nfs/dbraw/zinc/37/81/83/556378183.db2.gz UHIJYWDECJWNMU-UHFFFAOYSA-N -3 0 480.524 4.140 50 0 JIAARL COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCCC2)cc1Cl ZINC000064844028 569638096 /nfs/dbraw/zinc/63/80/96/569638096.db2.gz QRRFDGXBQGLQMY-UHFFFAOYSA-N -2 0 453.948 4.013 50 0 JIAARL Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)c1 ZINC000064843577 569638127 /nfs/dbraw/zinc/63/81/27/569638127.db2.gz AUFPOZQCJQGLLY-UHFFFAOYSA-N -2 0 465.575 4.348 50 0 JIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Br)s2)cnc1N1CCCCCCC1 ZINC000035397599 569688254 /nfs/dbraw/zinc/68/82/54/569688254.db2.gz ZHFOTIPSBQLBGM-UHFFFAOYSA-N -2 0 474.402 4.175 50 0 JIAARL COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c([O-])c(OC)c3)C2)cc1 ZINC000102750493 569820751 /nfs/dbraw/zinc/82/07/51/569820751.db2.gz XRLGXKKKHYJJHA-ASSNKEHSSA-N -2 0 464.478 4.430 50 0 JIAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c1 ZINC000001196409 194067356 /nfs/dbraw/zinc/06/73/56/194067356.db2.gz PGSZBVJFFYBJLR-UHFFFAOYSA-N -2 0 486.354 4.325 50 0 JIAARL Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3C2=O)c(C)c1 ZINC000004179395 194383283 /nfs/dbraw/zinc/38/32/83/194383283.db2.gz HMOHLWDJLLLMHH-UHFFFAOYSA-N -2 0 472.453 4.061 50 0 JIAARL CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1 ZINC000021152421 195283491 /nfs/dbraw/zinc/28/34/91/195283491.db2.gz DACXZWSGOBOSNT-IBGZPJMESA-N -2 0 494.617 4.167 50 0 JIAARL O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000002662740 554275864 /nfs/dbraw/zinc/27/58/64/554275864.db2.gz NVHWXMWUXXRXPE-UHFFFAOYSA-N -2 0 497.929 4.417 50 0 JIAARL Cc1sc2nc3c(S[C@H](C)C(=O)[O-])cc(C(=O)c4ccccc4[O-])cn3c(=O)c2c1C ZINC000003426092 194320099 /nfs/dbraw/zinc/32/00/99/194320099.db2.gz HNXZUWDXGGHOKL-GFCCVEGCSA-N -2 0 454.529 4.028 50 0 JIAARL COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc(OC)c1O ZINC000005618523 522181804 /nfs/dbraw/zinc/18/18/04/522181804.db2.gz HXRVGLDRJRNCBG-UHFFFAOYSA-N -2 0 488.448 4.214 50 0 JIAARL O=C([O-])c1cnc(N2CCC(Cc3ccccc3)CC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000035479652 526403278 /nfs/dbraw/zinc/40/32/78/526403278.db2.gz HLJJDILNWFISDG-UHFFFAOYSA-N -2 0 451.548 4.040 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)ccc1C ZINC000009715162 555446780 /nfs/dbraw/zinc/44/67/80/555446780.db2.gz SSBKRERZFNJVOU-UHFFFAOYSA-N -2 0 472.997 4.320 50 0 JIAARL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2S(=O)(=O)[N-]c2ccccc2)cc1OCC ZINC000012557142 556044680 /nfs/dbraw/zinc/04/46/80/556044680.db2.gz LMGZWLPFSFOAJZ-UHFFFAOYSA-N -2 0 476.576 4.086 50 0 JIAARL CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2C(=O)[O-])CC1 ZINC000032962066 569602889 /nfs/dbraw/zinc/60/28/89/569602889.db2.gz HCHXKVIDPKMLHA-UHFFFAOYSA-N -2 0 459.387 4.246 50 0 JIAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cnc(N2CCCCCCC2)c(C(=O)[O-])c1 ZINC000035397605 569688327 /nfs/dbraw/zinc/68/83/27/569688327.db2.gz TVAURTQJMIUVAZ-UHFFFAOYSA-N -2 0 453.948 4.013 50 0 JIAARL O=C([O-])c1c(Br)c(Br)c(C(=O)[O-])c(Br)c1Br ZINC000004428460 194390106 /nfs/dbraw/zinc/39/01/06/194390106.db2.gz PNXPXUDJXYVOFM-UHFFFAOYSA-N -2 0 481.716 4.133 50 0 JIAARL C[C@@H](OC([O-])=NC(=O)c1ccc(Cl)cc1)[C@H](C)OC([O-])=NC(=O)c1ccc(Cl)cc1 ZINC000012414143 525889479 /nfs/dbraw/zinc/88/94/79/525889479.db2.gz HBJFQHPGNSYLFC-TXEJJXNPSA-N -2 0 453.278 4.203 50 0 JIAARL O=C(CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CCC2)Nc1sc2c(c1C(=O)[O-])CCC2 ZINC000002333545 526421871 /nfs/dbraw/zinc/42/18/71/526421871.db2.gz MTNZUHVTNIZVER-UHFFFAOYSA-N -2 0 476.576 4.321 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(Cl)s2)c1 ZINC000009612999 555447479 /nfs/dbraw/zinc/44/74/79/555447479.db2.gz BEKHMDZPELOFCI-UHFFFAOYSA-N -2 0 458.970 4.012 50 0 JIAARL Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)c(C)c1 ZINC000032961950 569602570 /nfs/dbraw/zinc/60/25/70/569602570.db2.gz SCISBIXCIVVXQG-UHFFFAOYSA-N -2 0 483.565 4.268 50 0 JIAARL COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116061 569735153 /nfs/dbraw/zinc/73/51/53/569735153.db2.gz WMHWHQVRDUMREO-KRWDZBQOSA-N -2 0 460.438 4.264 50 0 biogenic JIAARL CCCCCn1[n-]c(C)c(C(=O)c2ccc(C(=O)c3c(C)[n-]n(CCCCC)c3=O)cc2)c1=O ZINC000100115861 569753155 /nfs/dbraw/zinc/75/31/55/569753155.db2.gz CNQMTXVWJLZNIF-VXKWHMMOSA-N -2 0 466.582 4.101 50 0 JIAARL O=C([O-])CC[C@H](NC(=O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)[O-] ZINC000038528771 569802401 /nfs/dbraw/zinc/80/24/01/569802401.db2.gz SAPOQDCTFJVYAO-QHCPKHFHSA-N -2 0 488.496 4.095 50 0 JIAARL O=C([O-])CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(C(=O)[O-])cc4)c(Cl)c1=O)(C3)C2 ZINC000009347784 194705404 /nfs/dbraw/zinc/70/54/04/194705404.db2.gz OBASUWYOBQJHAM-KCTCVGQSSA-N -2 0 457.914 4.109 50 0 JIAARL Cc1cccc(N2CCN(c3ncc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cc(C)cc(C)c3)C[C@@H]2C)c1 ZINC000021152442 195283618 /nfs/dbraw/zinc/28/36/18/195283618.db2.gz OSVOJQLVASNIGB-FQEVSTJZSA-N -2 0 494.617 4.221 50 0 JIAARL C[C@H](Sc1cc(C(=O)c2cc(F)ccc2[O-])cn2c(=O)c3c(nc12)sc1c3CCCC1)C(=O)[O-] ZINC000009128780 554926067 /nfs/dbraw/zinc/92/60/67/554926067.db2.gz GJFNCHQFBJPHAU-NSHDSACASA-N -2 0 498.557 4.429 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccccc1OC ZINC000003090139 194224723 /nfs/dbraw/zinc/22/47/23/194224723.db2.gz VLWIWZCDKSHTFU-UHFFFAOYSA-N -2 0 498.582 4.459 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(F)c(F)c2F)c1 ZINC000012605178 195050497 /nfs/dbraw/zinc/05/04/97/195050497.db2.gz LQPNOQUFIYJPTK-UHFFFAOYSA-N -2 0 486.493 4.023 50 0 JIAARL O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1cccc(Br)c1)c1ccc(F)cc1 ZINC000012605614 195051314 /nfs/dbraw/zinc/05/13/14/195051314.db2.gz PLNCMFKKYUNHIF-UHFFFAOYSA-N -2 0 485.356 4.190 50 0 JIAARL O=C([O-])c1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000002276247 554129166 /nfs/dbraw/zinc/12/91/66/554129166.db2.gz OVGHFJKSZBUFCZ-UHFFFAOYSA-N -2 0 470.894 4.231 50 0 JIAARL O=C([O-])c1ccc(CNc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009858070 555559417 /nfs/dbraw/zinc/55/94/17/555559417.db2.gz FWAFXWNXNIWOIJ-UHFFFAOYSA-N -2 0 468.922 4.394 50 0 JIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000032961568 556578070 /nfs/dbraw/zinc/57/80/70/556578070.db2.gz DPZDFOXISQDJBZ-UHFFFAOYSA-N -2 0 477.995 4.227 50 0 JIAARL O=C([O-])c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000032961829 556579107 /nfs/dbraw/zinc/57/91/07/556579107.db2.gz VYFBLHRBCQRDEI-UHFFFAOYSA-N -2 0 477.995 4.227 50 0 JIAARL COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c([O-])c(OC)c3)C2)cc1 ZINC000102750495 569820941 /nfs/dbraw/zinc/82/09/41/569820941.db2.gz XRLGXKKKHYJJHA-YEJXKQKISA-N -2 0 464.478 4.430 50 0 JIAARL O=C([O-])[C@@H](Cc1cc(I)c([O-])c(I)c1)c1ccccc1 ZINC000004428272 194389788 /nfs/dbraw/zinc/38/97/88/194389788.db2.gz IKYIXZSIKOYSLD-NSHDSACASA-N -2 0 494.066 4.012 50 0 in-man JIAARL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)cc1 ZINC000035479658 521207640 /nfs/dbraw/zinc/20/76/40/521207640.db2.gz DENKFMLEQPYCBZ-UHFFFAOYSA-N -2 0 495.601 4.438 50 0 JIAARL Nc1c(C(=O)Nc2ccc(C(=O)[O-])cc2)sc2sc(C(=O)Nc3ccc(C(=O)[O-])cc3)c(N)c12 ZINC000008892096 554780180 /nfs/dbraw/zinc/78/01/80/554780180.db2.gz FGENRWABXHBCBB-UHFFFAOYSA-N -2 0 496.526 4.028 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000009490987 555267528 /nfs/dbraw/zinc/26/75/28/555267528.db2.gz NXTRNTCSVRCZKC-UHFFFAOYSA-N -2 0 490.603 4.429 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000020275067 555749704 /nfs/dbraw/zinc/74/97/04/555749704.db2.gz XDGZZGVGRWEBMI-UHFFFAOYSA-N -2 0 458.970 4.012 50 0 JIAARL Cc1cc(F)ccc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccccc1C(=O)[O-] ZINC000013014456 556205527 /nfs/dbraw/zinc/20/55/27/556205527.db2.gz UEKBNWZIUJFFPE-UHFFFAOYSA-N -2 0 452.467 4.320 50 0 JIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)ccc1N1CCN(c2ccc(F)cc2)CC1 ZINC000032961648 556578441 /nfs/dbraw/zinc/57/84/41/556578441.db2.gz OLNKSYSOYATTSP-UHFFFAOYSA-N -2 0 495.985 4.366 50 0 JIAARL Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccs3)C[C@H]2C)c1 ZINC000032971168 569603610 /nfs/dbraw/zinc/60/36/10/569603610.db2.gz GPIKEMZRZYDPBS-QGZVFWFLSA-N -2 0 471.604 4.271 50 0 JIAARL CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397226 569687973 /nfs/dbraw/zinc/68/79/73/569687973.db2.gz BPZOLOCLHOJJJM-UHFFFAOYSA-N -2 0 496.408 4.431 50 0 JIAARL COc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c32)ccc1OCC(=O)[O-] ZINC000096116266 569735337 /nfs/dbraw/zinc/73/53/37/569735337.db2.gz GGDNIJLHUSJKEP-INIZCTEOSA-N -2 0 488.448 4.079 50 0 biogenic JIAARL C[C@@H](OC([O-])=NC(=O)c1ccc(Cl)cc1)[C@@H](C)OC([O-])=NC(=O)c1ccc(Cl)cc1 ZINC000001805329 194143587 /nfs/dbraw/zinc/14/35/87/194143587.db2.gz HBJFQHPGNSYLFC-VXGBXAGGSA-N -2 0 453.278 4.203 50 0 JIAARL Nc1c(C(=O)Nc2ccccc2C(=O)[O-])sc2sc(C(=O)Nc3ccccc3C(=O)[O-])c(N)c12 ZINC000003624174 194342832 /nfs/dbraw/zinc/34/28/32/194342832.db2.gz GGHGBFWYTUIXRF-UHFFFAOYSA-N -2 0 496.526 4.028 50 0 JIAARL O=C([O-])[C@H](Cc1cc(I)c([O-])c(I)c1)c1ccccc1 ZINC000004213564 194384907 /nfs/dbraw/zinc/38/49/07/194384907.db2.gz IKYIXZSIKOYSLD-LLVKDONJSA-N -2 0 494.066 4.012 50 0 in-man JIAARL C[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Br)s2)C1 ZINC000058013936 195362500 /nfs/dbraw/zinc/36/25/00/195362500.db2.gz QFAMGRSIPBAABH-NSHDSACASA-N -2 0 459.387 4.246 50 0 JIAARL O=C([O-])COc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096115840 569734841 /nfs/dbraw/zinc/73/48/41/569734841.db2.gz PHJYUYUNZSBNCV-MRXNPFEDSA-N -2 0 458.422 4.070 50 0 biogenic JIAARL COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](C(=O)[O-])[C@]12C ZINC000253617351 570105148 /nfs/dbraw/zinc/10/51/48/570105148.db2.gz TYJGMEXGUFXJFA-IFVZQFSXSA-N -2 0 476.610 4.425 50 0 JIAARL O=C(c1ccccc1)c1ccc(OC[C@H](O)COc2ccc(C(=O)c3ccccc3[O-])cc2)cc1[O-] ZINC000001508195 194126468 /nfs/dbraw/zinc/12/64/68/194126468.db2.gz QYYSBBCKJDBCKA-OAQYLSRUSA-N -2 0 484.504 4.379 50 0 biogenic JIAARL O=C(c1ccccc1)c1ccc(OC[C@@H](O)COc2ccc(C(=O)c3ccccc3[O-])cc2)cc1[O-] ZINC000001508201 194126590 /nfs/dbraw/zinc/12/65/90/194126590.db2.gz QYYSBBCKJDBCKA-NRFANRHFSA-N -2 0 484.504 4.379 50 0 biogenic JIAARL O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000012605649 195051489 /nfs/dbraw/zinc/05/14/89/195051489.db2.gz VKCTXQWTIFZDAF-UHFFFAOYSA-N -2 0 474.457 4.446 50 0 JIAARL O=C([O-])c1cnc(N2CCC(Cc3ccccc3)CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000035479649 526404238 /nfs/dbraw/zinc/40/42/38/526404238.db2.gz RYIWCXMVJLOJPB-UHFFFAOYSA-N -2 0 469.538 4.179 50 0 JIAARL O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccccc1OC(F)(F)F)c1ccc(F)cc1 ZINC000024990064 556170567 /nfs/dbraw/zinc/17/05/67/556170567.db2.gz AEPVDRIEPUXREH-UHFFFAOYSA-N -2 0 490.456 4.326 50 0 JIAARL Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)cc1C ZINC000032961951 569602562 /nfs/dbraw/zinc/60/25/62/569602562.db2.gz SQDUEOVZWGIIGA-UHFFFAOYSA-N -2 0 483.565 4.268 50 0 JIAARL Cc1nn(C)c(C)c1CCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000064844093 569638164 /nfs/dbraw/zinc/63/81/64/569638164.db2.gz VPWYUUNOHLCCFJ-UHFFFAOYSA-N -2 0 499.637 4.123 50 0 JIAARL COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c([O-])c(OC)c3)C2)cc1 ZINC000102750491 569820744 /nfs/dbraw/zinc/82/07/44/569820744.db2.gz XRLGXKKKHYJJHA-ZSEKCTLFSA-N -2 0 464.478 4.430 50 0 JIAARL CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1 ZINC000000598390 553711110 /nfs/dbraw/zinc/71/11/10/553711110.db2.gz KGSXMPPBFPAXLY-UHFFFAOYSA-N -2 0 456.458 4.192 50 0 world JIAARL O=C([O-])c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccccc3)cc2)c1 ZINC000000797211 553782631 /nfs/dbraw/zinc/78/26/31/553782631.db2.gz JKALULYCDQKCJC-UHFFFAOYSA-N -2 0 475.320 4.200 50 0 JIAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1N1CCCCC1 ZINC000009590913 555404063 /nfs/dbraw/zinc/40/40/63/555404063.db2.gz NDYXAJZYGMHQDN-UHFFFAOYSA-N -2 0 458.458 4.203 50 0 JIAARL CCCN(CCC)c1ncc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397380 569688058 /nfs/dbraw/zinc/68/80/58/569688058.db2.gz MWZXQUOGNJZGSR-UHFFFAOYSA-N -2 0 462.391 4.031 50 0 JIAARL Cc1ccccc1C1=CCN(c2ncc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000035397792 569688484 /nfs/dbraw/zinc/68/84/84/569688484.db2.gz HNONVZTXUCBARI-UHFFFAOYSA-N -2 0 455.561 4.244 50 0 JIAARL Cc1cc(Br)c(S(=O)(=O)[N-]c2ccsc2C(=O)[O-])cc1Br ZINC000155755134 569868003 /nfs/dbraw/zinc/86/80/03/569868003.db2.gz DZJCXQXYSVBCDM-UHFFFAOYSA-N -2 0 455.149 4.081 50 0 JIAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(=O)[O-])c2)c1 ZINC000006166221 554513906 /nfs/dbraw/zinc/51/39/06/554513906.db2.gz DJFCMFKBYJZNON-UHFFFAOYSA-N -2 0 460.895 4.100 50 0 JIAARL O=C([O-])CCSc1cc(C(=O)c2ccccc2[O-])cn2c(=O)c3c(nc12)sc1c3CCCC1 ZINC000009439512 555209599 /nfs/dbraw/zinc/20/95/99/555209599.db2.gz OPTMZADMUKOZES-UHFFFAOYSA-N -2 0 480.567 4.291 50 0 JIAARL O=C([O-])[C@@H](CO[P@](=O)([O-])OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000022112644 555879174 /nfs/dbraw/zinc/87/91/74/555879174.db2.gz ZBPUWGDUVAAWJY-HSZRJFAPSA-N -2 0 497.440 4.312 50 0 JIAARL O=C([O-])Cc1ccc(N2C(=O)C([O-])=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000071328664 569697089 /nfs/dbraw/zinc/69/70/89/569697089.db2.gz PZNSCACSHLRSCN-OAQYLSRUSA-N -2 0 483.929 4.299 50 0 JIAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(O)c1 ZINC000138261307 569865771 /nfs/dbraw/zinc/86/57/71/569865771.db2.gz VNFVEIVQZKEPFW-UHFFFAOYSA-N -2 0 452.514 4.147 50 0 JIAARL Cc1nn(C)c(C)c1CCCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccccc1Cl ZINC000021883435 527621300 /nfs/dbraw/zinc/62/13/00/527621300.db2.gz CWBPRYALQYFZCI-UHFFFAOYSA-N -2 0 491.013 4.258 50 0 JIAARL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2OCC(F)(F)F)cc1 ZINC000012551993 556034216 /nfs/dbraw/zinc/03/42/16/556034216.db2.gz XILPUJBTYGVPDB-UHFFFAOYSA-N -2 0 471.375 4.465 50 0 JIAARL Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccs4)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000032962118 569602834 /nfs/dbraw/zinc/60/28/34/569602834.db2.gz PJTIBPBPPQYBQJ-QGZVFWFLSA-N -2 0 471.604 4.271 50 0 JIAARL COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116062 569735015 /nfs/dbraw/zinc/73/50/15/569735015.db2.gz WMHWHQVRDUMREO-QGZVFWFLSA-N -2 0 460.438 4.264 50 0 biogenic JIAARL O=C([O-])c1ccccc1NC([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000135792550 569864481 /nfs/dbraw/zinc/86/44/81/569864481.db2.gz UJWIBHUOGPSQEP-UHFFFAOYSA-N -2 0 480.205 4.475 50 0 JIAARL CCOc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000003212005 194239829 /nfs/dbraw/zinc/23/98/29/194239829.db2.gz CBENYENIEWSNEP-UHFFFAOYSA-N -2 0 464.503 4.271 50 0 JIAARL Cc1sc2nc3c(S[C@@H](C)C(=O)[O-])cc(C(=O)c4ccccc4[O-])cn3c(=O)c2c1C ZINC000003426090 194320105 /nfs/dbraw/zinc/32/01/05/194320105.db2.gz HNXZUWDXGGHOKL-LBPRGKRZSA-N -2 0 454.529 4.028 50 0 JIAARL O=C([O-])c1cnc(N2CCC(Cc3ccccc3)CC2)c([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000035479660 526404252 /nfs/dbraw/zinc/40/42/52/526404252.db2.gz IHHZMHHEIUFHKW-UHFFFAOYSA-N -2 0 487.528 4.318 50 0 JIAARL O=C([O-])c1ccccc1NC(=O)c1ccc(Br)c(S(=O)(=O)[N-]c2cccc(F)c2)c1 ZINC000006171733 554514456 /nfs/dbraw/zinc/51/44/56/554514456.db2.gz YEUGNEBVAFGNGC-UHFFFAOYSA-N -2 0 493.310 4.340 50 0 JIAARL CCn1nc(C)c(CCN(C)c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])c1C ZINC000032971078 569603598 /nfs/dbraw/zinc/60/35/98/569603598.db2.gz YREHCHRWLNOQPM-UHFFFAOYSA-N -2 0 497.042 4.413 50 0 JIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)ccc1N1CCN(c2ccccc2)CC1 ZINC000063600934 569615764 /nfs/dbraw/zinc/61/57/64/569615764.db2.gz HELLUWMSLSCXTJ-UHFFFAOYSA-N -2 0 477.995 4.227 50 0 JIAARL COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c([O-])c(OC)c3)C2)cc1 ZINC000102750497 569820800 /nfs/dbraw/zinc/82/08/00/569820800.db2.gz XRLGXKKKHYJJHA-LRTDBIEQSA-N -2 0 464.478 4.430 50 0 JIAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N(C)Cc2ccccc2)c(C(=O)[O-])c1 ZINC000033253466 524252178 /nfs/dbraw/zinc/25/21/78/524252178.db2.gz RRMUVGWPGKJKCT-UHFFFAOYSA-N -2 0 460.939 4.484 50 0 JIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCN(c2ccccc2Cl)CC1 ZINC000032961589 556578055 /nfs/dbraw/zinc/57/80/55/556578055.db2.gz MKTMXKGNDGBYIA-UHFFFAOYSA-N -2 0 477.995 4.227 50 0 JIAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)c1OC ZINC000006093016 562936801 /nfs/dbraw/zinc/93/68/01/562936801.db2.gz SYYVEEAMLSQXNQ-OUKQBFOZSA-N -2 0 455.488 4.395 50 0 JIAARL Cc1nn(C)c(C)c1CCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000032962268 569603038 /nfs/dbraw/zinc/60/30/38/569603038.db2.gz LHHHVGGXGOXXRJ-UHFFFAOYSA-N -2 0 497.042 4.320 50 0 JIAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cnc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c1 ZINC000035397519 569688069 /nfs/dbraw/zinc/68/80/69/569688069.db2.gz ZPBHOYDWZYNACZ-UHFFFAOYSA-N -2 0 469.991 4.361 50 0 JIAARL