smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccccc1N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)[O-])C4=O)cc2C1=O ZINC000000808562 551543701 /nfs/dbraw/zinc/54/37/01/551543701.db2.gz VSXKZUMCMCRUCZ-UHFFFAOYSA-N -2 0 532.464 4.351 50 0 KIAARL O=C([O-])c1cc(Cc2ccc(N3C(=O)c4ccccc4C3=O)c(C(=O)[O-])c2)ccc1N1C(=O)c2ccccc2C1=O ZINC000000808572 551543721 /nfs/dbraw/zinc/54/37/21/551543721.db2.gz BOAISNZLRMAFOB-UHFFFAOYSA-N -2 0 546.491 4.275 50 0 KIAARL O=C([O-])c1cccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(C(=O)[O-])c4)C5=O)cc3C2=O)c1 ZINC000000828986 551545827 /nfs/dbraw/zinc/54/58/27/551545827.db2.gz VCRJMYQCIUTVJU-UHFFFAOYSA-N -2 0 532.464 4.351 50 0 KIAARL COc1ccc(OC)c([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cc(OC)ccc2OC)c1 ZINC000000841054 551547550 /nfs/dbraw/zinc/54/75/50/551547550.db2.gz MNWFKIASCCDVSG-UHFFFAOYSA-N -2 0 558.634 4.476 50 0 KIAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc3c(c1)Cc1cc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)ccc1-3)C2=O ZINC000000894475 551563702 /nfs/dbraw/zinc/56/37/02/551563702.db2.gz PNRQUEYJJQODEJ-UHFFFAOYSA-N -2 0 544.475 4.255 50 0 KIAARL CC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)[O-])ccc2Br)cc1 ZINC000001195912 551622756 /nfs/dbraw/zinc/62/27/56/551622756.db2.gz TZRSMEIHUYUZPB-UHFFFAOYSA-N -2 0 517.357 4.403 50 0 KIAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(-c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O ZINC000001233582 551629761 /nfs/dbraw/zinc/62/97/61/551629761.db2.gz PGFSPKLQUVOTKA-UHFFFAOYSA-N -2 0 532.464 4.351 50 0 KIAARL O=C([O-])c1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(C(=O)[O-])cc4)C5=O)cc3C2=O)cc1 ZINC000001234978 551629682 /nfs/dbraw/zinc/62/96/82/551629682.db2.gz JDOYXFNPVSSURU-UHFFFAOYSA-N -2 0 532.464 4.351 50 0 KIAARL O=S(=O)([N-]c1ccccc1O)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3ccccc3O)ccc1-2 ZINC000001410305 551664469 /nfs/dbraw/zinc/66/44/69/551664469.db2.gz XEROYCPKIZOETP-UHFFFAOYSA-N -2 0 508.577 4.271 50 0 KIAARL O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)ccc2-3)cc1 ZINC000001901021 551731140 /nfs/dbraw/zinc/73/11/40/551731140.db2.gz SPZZISWPGBTCPH-UHFFFAOYSA-N -2 0 564.597 4.256 50 0 KIAARL O=C([O-])c1cccc(NS(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000002031332 551737119 /nfs/dbraw/zinc/73/71/19/551737119.db2.gz MLWYLRKKJKFCAU-UHFFFAOYSA-N -2 0 566.613 4.275 50 0 KIAARL CCc1nnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)s1 ZINC000002187491 551787948 /nfs/dbraw/zinc/78/79/48/551787948.db2.gz JRHXOMBDEJHYTI-UHFFFAOYSA-N -2 0 512.638 4.273 50 0 KIAARL Nc1ccccc1C(=O)Nc1ccc(-c2ccc(NC(=O)c3ccccc3N)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000002218383 551795613 /nfs/dbraw/zinc/79/56/13/551795613.db2.gz IUCUWDWVFFABKS-UHFFFAOYSA-N -2 0 510.506 4.419 50 0 KIAARL O=C([O-])c1cccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc(C(=O)[O-])c4)C5=O)cc3C2=O)c1 ZINC000002226323 551796773 /nfs/dbraw/zinc/79/67/73/551796773.db2.gz WEYVFAOPABSKQK-UHFFFAOYSA-N -2 0 548.463 4.477 50 0 KIAARL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)c(OC)c1 ZINC000002375786 552106451 /nfs/dbraw/zinc/10/64/51/552106451.db2.gz RPOXRMZHACUZAF-UHFFFAOYSA-N -2 0 533.447 4.129 50 0 KIAARL O=C([O-])c1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(C(=O)[O-])cc4)C5=O)cc3C2=O)cc1 ZINC000002897141 1064283707 /nfs/dbraw/zinc/28/37/07/1064283707.db2.gz WCEFDNGHIUXAGA-UHFFFAOYSA-N -2 0 548.463 4.477 50 0 KIAARL O=C([O-])c1cccc(N2C(=O)c3ccc(OCCOc4ccc5c(c4)C(=O)N(c4cccc(C(=O)[O-])c4)C5=O)cc3C2=O)c1 ZINC000002922936 552221875 /nfs/dbraw/zinc/22/18/75/552221875.db2.gz HKYOTLSCCIZAFA-UHFFFAOYSA-N -2 0 592.516 4.142 50 0 KIAARL O=C([O-])c1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5ccc(C(=O)[O-])cc5)cc4C3=O)cc2)cc1 ZINC000002924839 552222386 /nfs/dbraw/zinc/22/23/86/552222386.db2.gz CXDYKINAGAZCNF-UHFFFAOYSA-N -2 0 549.495 4.388 50 0 KIAARL O=C([O-])c1ccccc1N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3C(=O)[O-])C4=O)cc2C1=O ZINC000002929274 552225606 /nfs/dbraw/zinc/22/56/06/552225606.db2.gz YYXDEQMTVIXEBS-UHFFFAOYSA-N -2 0 548.463 4.477 50 0 KIAARL O=C([O-])c1cccc(NS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000002952678 552229899 /nfs/dbraw/zinc/22/98/99/552229899.db2.gz BAFDWYZNMJSUCL-UHFFFAOYSA-N -2 0 568.585 4.477 50 0 KIAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4cc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)ccc4[nH]3)cc1)C2=O ZINC000003001605 552252237 /nfs/dbraw/zinc/25/22/37/552252237.db2.gz HTEHEIRADRAUND-UHFFFAOYSA-N -2 0 572.489 4.228 50 0 KIAARL O=S(=O)([O-])c1cccc2c3nn(-c4ccc(/C=C/c5ccccc5)c(S(=O)(=O)[O-])c4)nc3ccc21 ZINC000003001607 552252284 /nfs/dbraw/zinc/25/22/84/552252284.db2.gz BZNWUTQSZIDLSJ-MDZDMXLPSA-N -2 0 507.549 4.238 50 0 KIAARL O=C([O-])c1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1 ZINC000003115874 552290391 /nfs/dbraw/zinc/29/03/91/552290391.db2.gz HKXZKOBGWRJRFX-UHFFFAOYSA-N -2 0 544.541 4.420 50 0 KIAARL O=S(=O)(CS(=O)(=O)[N-]c1nc2ccc(Cl)cc2s1)[N-]c1nc2ccc(Cl)cc2s1 ZINC000003118277 552290649 /nfs/dbraw/zinc/29/06/49/552290649.db2.gz TYADZWBAUYSPCF-UHFFFAOYSA-N -2 0 509.443 4.354 50 0 KIAARL O=C([O-])c1ccccc1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)[O-])cc3C2=O)cc1 ZINC000003142015 552294457 /nfs/dbraw/zinc/29/44/57/552294457.db2.gz MGKCMFVAMNXCHD-UHFFFAOYSA-N -2 0 549.495 4.388 50 0 KIAARL O=C([O-])c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)Nc3ccccc3C(=O)[O-])c1)C2=O ZINC000003142016 552294440 /nfs/dbraw/zinc/29/44/40/552294440.db2.gz YLXMICZGNGWNNK-UHFFFAOYSA-N -2 0 549.495 4.388 50 0 KIAARL O=C([O-])c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)c(C(=O)[O-])c2)ccc1N1C(=O)c2ccccc2C1=O ZINC000003142738 552294816 /nfs/dbraw/zinc/29/48/16/552294816.db2.gz NGDPASDYLZRDSD-UHFFFAOYSA-N -2 0 532.464 4.351 50 0 KIAARL O=C([O-])c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)[O-])c5)cc4C3=O)cc2)c1 ZINC000003142764 552295018 /nfs/dbraw/zinc/29/50/18/552295018.db2.gz FORJYIUWZMPOFL-UHFFFAOYSA-N -2 0 549.495 4.388 50 0 KIAARL O=C([O-])c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])cc(N2C(=O)c3ccccc3C2=O)c1 ZINC000003142769 552295063 /nfs/dbraw/zinc/29/50/63/552295063.db2.gz FLLMCVWTYJIGHN-UHFFFAOYSA-N -2 0 549.495 4.388 50 0 KIAARL O=C([O-])c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc(N3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000003142870 552295326 /nfs/dbraw/zinc/29/53/26/552295326.db2.gz YPQVBWILZSMLJL-UHFFFAOYSA-N -2 0 549.495 4.388 50 0 KIAARL O=C([O-])c1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C(=O)[O-])c3)cc(N3C(=O)c4ccccc4C3=O)c2)c1 ZINC000003142871 552295277 /nfs/dbraw/zinc/29/52/77/552295277.db2.gz PPDDLSLFQOZSRZ-UHFFFAOYSA-N -2 0 549.495 4.388 50 0 KIAARL O=C([O-])c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)Nc4cccc(C(=O)[O-])c4)c2)C3=O)c1 ZINC000003143005 552295454 /nfs/dbraw/zinc/29/54/54/552295454.db2.gz ZKFXBCFWTYXSNT-UHFFFAOYSA-N -2 0 549.495 4.388 50 0 KIAARL O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)cc1O ZINC000003146439 1064286691 /nfs/dbraw/zinc/28/66/91/1064286691.db2.gz KDOAJTFYGNRZJA-UHFFFAOYSA-N -2 0 515.345 4.341 50 0 KIAARL O=C([O-])c1ccc(NS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000003185182 552301408 /nfs/dbraw/zinc/30/14/08/552301408.db2.gz LPCMXJLUJHFSKG-UHFFFAOYSA-N -2 0 568.585 4.477 50 0 KIAARL Cc1cc([N-]S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)cc2)nc(C)n1 ZINC000003206820 552304810 /nfs/dbraw/zinc/30/48/10/552304810.db2.gz DLCHBFLIOZKXQV-UHFFFAOYSA-N -2 0 561.649 4.382 50 0 KIAARL O=S(=O)([N-]c1nccs1)c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000003212576 552305822 /nfs/dbraw/zinc/30/58/22/552305822.db2.gz NGTDFYAMOLMNSY-UHFFFAOYSA-N -2 0 538.636 4.432 50 0 KIAARL COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)ccc1C ZINC000003215536 552306980 /nfs/dbraw/zinc/30/69/80/552306980.db2.gz VPECXYBBRIYFFB-UHFFFAOYSA-N -2 0 570.649 4.462 50 0 KIAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)c1 ZINC000003215743 552307285 /nfs/dbraw/zinc/30/72/85/552307285.db2.gz QJLXSCQYCXOURS-UHFFFAOYSA-N -2 0 570.649 4.462 50 0 KIAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)c1 ZINC000003242732 552319377 /nfs/dbraw/zinc/31/93/77/552319377.db2.gz XHORVWIAXNBUOT-UHFFFAOYSA-N -2 0 588.685 4.138 50 0 KIAARL CCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000003316015 552353911 /nfs/dbraw/zinc/35/39/11/552353911.db2.gz AMTNXOXMAHIMRY-UHFFFAOYSA-N -2 0 557.419 4.367 50 0 KIAARL O=C([O-])c1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Nc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000003468007 552390002 /nfs/dbraw/zinc/39/00/02/552390002.db2.gz MUIYVZXFWOTJQL-UHFFFAOYSA-N -2 0 544.541 4.420 50 0 KIAARL O=C([O-])c1cccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000003468012 552390026 /nfs/dbraw/zinc/39/00/26/552390026.db2.gz SVHFCXVJXGIIOO-UHFFFAOYSA-N -2 0 544.541 4.420 50 0 KIAARL CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nnc(CC)s4)cc3)cc2)s1 ZINC000003991773 552424825 /nfs/dbraw/zinc/42/48/25/552424825.db2.gz RXUFEYLAYABLQS-UHFFFAOYSA-N -2 0 678.844 4.254 50 0 KIAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)cc2)n1 ZINC000003991780 552424778 /nfs/dbraw/zinc/42/47/78/552424778.db2.gz FTUYQSPFXWQKML-UHFFFAOYSA-N -2 0 666.786 4.239 50 0 KIAARL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5cc(C)on5)cc4)cc3)cc2)no1 ZINC000003991846 552425279 /nfs/dbraw/zinc/42/52/79/552425279.db2.gz BAMFOCNYJSUYLN-UHFFFAOYSA-N -2 0 636.668 4.386 50 0 KIAARL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)cc2)no1 ZINC000003991847 552425238 /nfs/dbraw/zinc/42/52/38/552425238.db2.gz UMKUYAJYTQRJLQ-UHFFFAOYSA-N -2 0 616.678 4.019 50 0 KIAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O ZINC000004015750 552426806 /nfs/dbraw/zinc/42/68/06/552426806.db2.gz MVESHVVAHWLMIE-UHFFFAOYSA-N -2 0 546.491 4.275 50 0 KIAARL COCCCN1C(=O)c2ccc(C(=O)[O-])c3c(-c4ccc5c6c(ccc(C(=O)[O-])c46)C(=O)N(CCCOC)C5=O)ccc(c23)C1=O ZINC000004016084 552427277 /nfs/dbraw/zinc/42/72/77/552427277.db2.gz LSTWQOBOFXTTJF-UHFFFAOYSA-N -2 0 624.602 4.321 50 0 KIAARL C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004096163 552436223 /nfs/dbraw/zinc/43/62/23/552436223.db2.gz HSNPMXROZIQAQD-GBURMNQMSA-N -2 0 563.779 4.254 50 0 endogenous,in-man KIAARL CCC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000004096888 552436185 /nfs/dbraw/zinc/43/61/85/552436185.db2.gz OBHRVMZSZIDDEK-KAYWLYCHSA-N -2 0 592.737 4.120 50 0 endogenous,in-man KIAARL CCC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000004096889 552436246 /nfs/dbraw/zinc/43/62/46/552436246.db2.gz OBHRVMZSZIDDEK-SXOMAYOGSA-N -2 0 592.737 4.120 50 0 endogenous,in-man KIAARL CCC1=C(C)[C@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000004096890 552436144 /nfs/dbraw/zinc/43/61/44/552436144.db2.gz OBHRVMZSZIDDEK-RRPNLBNLSA-N -2 0 592.737 4.120 50 0 endogenous,in-man KIAARL CCC1=C(C)[C@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000004096891 552436174 /nfs/dbraw/zinc/43/61/74/552436174.db2.gz OBHRVMZSZIDDEK-SVBPBHIXSA-N -2 0 592.737 4.120 50 0 endogenous,in-man KIAARL CC(C)(C)c1cc(-c2cc(C(C)(C)C)nc([N-]S(=O)(=O)c3ccc(N)cc3)n2)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1 ZINC000005345140 552498005 /nfs/dbraw/zinc/49/80/05/552498005.db2.gz MMVIEEGQCBFJAQ-UHFFFAOYSA-N -2 0 610.766 4.295 50 0 KIAARL O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 ZINC000005838160 560203370 /nfs/dbraw/zinc/20/33/70/560203370.db2.gz RNQBLQALVMHBKH-JXALSKIBSA-N -2 0 542.496 4.486 50 0 biogenic,in-vitro KIAARL COc1ccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(OC)cc2OC)c(OC)c1 ZINC000006088747 552530410 /nfs/dbraw/zinc/53/04/10/552530410.db2.gz METYNLDEWZFVTN-UHFFFAOYSA-N -2 0 558.634 4.476 50 0 KIAARL O=C(CCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000006088992 552531034 /nfs/dbraw/zinc/53/10/34/552531034.db2.gz HDQPKZAIYUYZDR-UHFFFAOYSA-N -2 0 620.760 4.339 50 0 KIAARL O=C(Nc1cccnc1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000006146846 552548653 /nfs/dbraw/zinc/54/86/53/552548653.db2.gz QJFJLBMCCGMPRJ-UHFFFAOYSA-N -2 0 520.639 4.059 50 0 KIAARL O=C([O-])c1cc(Br)ccc1-c1ccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)o1 ZINC000008443245 553045643 /nfs/dbraw/zinc/04/56/43/553045643.db2.gz MKNYTWXLYJXONN-YVLHZVERSA-N -2 0 579.144 4.473 50 0 KIAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)c1C ZINC000008576255 553078455 /nfs/dbraw/zinc/07/84/55/553078455.db2.gz CSLQIIFDZNJJNW-UHFFFAOYSA-N -2 0 562.576 4.424 50 0 KIAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)cc2)c1C ZINC000008576259 553078429 /nfs/dbraw/zinc/07/84/29/553078429.db2.gz UIVWNTAOLBKFDO-UHFFFAOYSA-N -2 0 544.586 4.284 50 0 KIAARL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)cc2)nc(C)n1 ZINC000008576267 553078325 /nfs/dbraw/zinc/07/83/25/553078325.db2.gz SRZLYXLLHRNHED-UHFFFAOYSA-N -2 0 555.613 4.086 50 0 KIAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)cc2)n1 ZINC000008576270 553078315 /nfs/dbraw/zinc/07/83/15/553078315.db2.gz JUOURJMCBWZIQR-UHFFFAOYSA-N -2 0 555.613 4.086 50 0 KIAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)cc2)n1 ZINC000008637237 553106191 /nfs/dbraw/zinc/10/61/91/553106191.db2.gz RBJVIFZLJOYBLY-UHFFFAOYSA-N -2 0 572.616 4.176 50 0 KIAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2c(Cl)cccc2Cl)c1 ZINC000013138068 553453466 /nfs/dbraw/zinc/45/34/66/553453466.db2.gz SZEBJCQAGVJASJ-UHFFFAOYSA-N -2 0 503.385 4.309 50 0 KIAARL O=C([O-])c1cccc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000017414126 553595744 /nfs/dbraw/zinc/59/57/44/553595744.db2.gz GFDDYGFCLKMVJN-UHFFFAOYSA-N -2 0 552.586 4.352 50 0 KIAARL O=C([O-])c1cc(N2CCN(c3ccc(F)cc3)CC2)nc2ccc([N-]S(=O)(=O)c3cccs3)cc21 ZINC000032985210 553886018 /nfs/dbraw/zinc/88/60/18/553886018.db2.gz GLTRJNSDODKUJX-UHFFFAOYSA-N -2 0 512.588 4.261 50 0 KIAARL O=C([O-])c1cc(N2CCN(c3ccccc3F)CC2)nc2ccc([N-]S(=O)(=O)c3cccs3)cc21 ZINC000032985211 553885996 /nfs/dbraw/zinc/88/59/96/553885996.db2.gz NHYWKQUREPFBAT-UHFFFAOYSA-N -2 0 512.588 4.261 50 0 KIAARL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 ZINC000039948256 554281727 /nfs/dbraw/zinc/28/17/27/554281727.db2.gz ZNBQSZHMVLIPAF-UHFFFAOYSA-N -2 0 501.369 4.293 50 0 KIAARL Cc1ccc(C(=O)[O-])cc1NC(=O)CSc1nnc(SCC(=O)Nc2cc(C(=O)[O-])ccc2C)s1 ZINC000059192886 554384384 /nfs/dbraw/zinc/38/43/84/554384384.db2.gz GPNJGRKAJARYLM-UHFFFAOYSA-N -2 0 532.625 4.013 50 0 KIAARL COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(ccc(OC)c2S(=O)(=O)[N-]c2ccccc2C(=O)OC)c1 ZINC000059627012 554415563 /nfs/dbraw/zinc/41/55/63/554415563.db2.gz NIUQVXVIKYMXTL-UHFFFAOYSA-N -2 0 584.628 4.023 50 0 KIAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1CN1CCOCC1 ZINC000059821635 554431511 /nfs/dbraw/zinc/43/15/11/554431511.db2.gz WTMZQFVLBJQWMU-UHFFFAOYSA-N -2 0 541.556 4.332 50 0 KIAARL O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 ZINC000070454025 560048786 /nfs/dbraw/zinc/04/87/86/560048786.db2.gz RNQBLQALVMHBKH-QUKNIHFLSA-N -2 0 542.496 4.486 50 0 biogenic,in-vitro KIAARL Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)cc1 ZINC000070705454 553625645 /nfs/dbraw/zinc/62/56/45/553625645.db2.gz HWYKMNYSQUSHGN-FKIGELJASA-N -2 0 580.597 4.007 50 0 biogenic KIAARL Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)cc1 ZINC000070705458 553625583 /nfs/dbraw/zinc/62/55/83/553625583.db2.gz HWYKMNYSQUSHGN-CRRLPVGBSA-N -2 0 580.597 4.007 50 0 biogenic KIAARL CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N32)cc1 ZINC000070705851 553626637 /nfs/dbraw/zinc/62/66/37/553626637.db2.gz XRMSBDAZMFTZLR-NJIBMQBXSA-N -2 0 594.624 4.432 50 0 biogenic KIAARL CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N32)cc1 ZINC000070705854 553626744 /nfs/dbraw/zinc/62/67/44/553626744.db2.gz XRMSBDAZMFTZLR-MIUCGUHXSA-N -2 0 594.624 4.432 50 0 biogenic KIAARL Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)cc1 ZINC000070706783 553628809 /nfs/dbraw/zinc/62/88/09/553628809.db2.gz HWYKMNYSQUSHGN-YRLRHBCXSA-N -2 0 580.597 4.007 50 0 biogenic KIAARL Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)cc1 ZINC000070706785 553628766 /nfs/dbraw/zinc/62/87/66/553628766.db2.gz HWYKMNYSQUSHGN-AGJHTDJMSA-N -2 0 580.597 4.007 50 0 biogenic KIAARL O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NCCNc1cccc2c1cccc2S(=O)(=O)[O-] ZINC000071788154 553638002 /nfs/dbraw/zinc/63/80/02/553638002.db2.gz HPYLYODKLGEPPX-NDEPHWFRSA-N -2 0 617.680 4.387 50 0 in-vitro KIAARL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000072104192 553640365 /nfs/dbraw/zinc/64/03/65/553640365.db2.gz CKQZZJODUGVELP-UHFFFAOYSA-N -2 0 555.428 4.148 50 0 KIAARL COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc(OCC(=O)[O-])c(OC)c3)CC(=O)O4)c2=O)cc1 ZINC000085879749 553690104 /nfs/dbraw/zinc/69/01/04/553690104.db2.gz NADACZVNVSKPAW-KRWDZBQOSA-N -2 0 518.474 4.087 50 0 biogenic KIAARL COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc(OCC(=O)[O-])c(OC)c3)CC(=O)O4)c2=O)cc1 ZINC000085879754 553690031 /nfs/dbraw/zinc/69/00/31/553690031.db2.gz NADACZVNVSKPAW-QGZVFWFLSA-N -2 0 518.474 4.087 50 0 biogenic KIAARL O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000096022290 553720797 /nfs/dbraw/zinc/72/07/97/553720797.db2.gz OPUODJRECMPKDU-UHFFFAOYSA-N -3 0 676.805 4.254 50 0 KIAARL COC(=O)C[C@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115026 553725430 /nfs/dbraw/zinc/72/54/30/553725430.db2.gz IYRCNKFUWQOEEJ-QGZVFWFLSA-N -2 0 520.490 4.038 50 0 biogenic KIAARL COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115027 553725333 /nfs/dbraw/zinc/72/53/33/553725333.db2.gz IYRCNKFUWQOEEJ-KRWDZBQOSA-N -2 0 520.490 4.038 50 0 biogenic KIAARL O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000097949079 553798963 /nfs/dbraw/zinc/79/89/63/553798963.db2.gz OHKIEAROVWLOKL-UHFFFAOYSA-N -2 0 640.750 4.706 50 0 KIAARL CC[C@@H](Cc1c(I)cc(I)c([O-])c1I)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000097976904 553973476 /nfs/dbraw/zinc/97/34/76/553973476.db2.gz JTIHMMJMPQBLNT-ZBEGNZNMSA-N -2 0 735.094 4.292 50 0 KIAARL CC[C@H](Cc1c(I)cc(I)c([O-])c1I)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000097976905 553973393 /nfs/dbraw/zinc/97/33/93/553973393.db2.gz JTIHMMJMPQBLNT-BZNIZROVSA-N -2 0 735.094 4.292 50 0 KIAARL CC[C@@H](Cc1c(I)cc(I)c([O-])c1I)C(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000097976906 553973479 /nfs/dbraw/zinc/97/34/79/553973479.db2.gz VHRNSCUXRQWRFB-ZETCQYMHSA-N -2 0 712.085 4.497 50 0 KIAARL CC[C@H](Cc1c(I)cc(I)c([O-])c1I)C(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000097976907 553973458 /nfs/dbraw/zinc/97/34/58/553973458.db2.gz VHRNSCUXRQWRFB-SSDOTTSWSA-N -2 0 712.085 4.497 50 0 KIAARL O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2)cc1 ZINC000097977090 553974054 /nfs/dbraw/zinc/97/40/54/553974054.db2.gz TYMDJYFOHGNHNR-UHFFFAOYSA-N -2 0 552.586 4.352 50 0 KIAARL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)cc1 ZINC000097983292 554008467 /nfs/dbraw/zinc/00/84/67/554008467.db2.gz YDSRNWRZHRVDIG-UHFFFAOYSA-N -2 0 618.701 4.340 50 0 KIAARL Cc1nnc(SCC(=O)Nc2ccc(Cc3ccc(NC(=O)CSc4nnc(C)s4)c(C(=O)[O-])c3)cc2C(=O)[O-])s1 ZINC000098002753 554054529 /nfs/dbraw/zinc/05/45/29/554054529.db2.gz CICIGXUVQQVRDL-UHFFFAOYSA-N -2 0 630.755 4.455 50 0 KIAARL O=C([O-])COc1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(OCC(=O)[O-])cc4)C5=O)cc3C2=O)cc1 ZINC000098023332 554121112 /nfs/dbraw/zinc/12/11/12/554121112.db2.gz JHDUVPBSCHMUFF-UHFFFAOYSA-N -2 0 608.515 4.007 50 0 KIAARL COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc3c(c2)S(=O)(=O)c2cc([N-]S(=O)(=O)c4cc(OC)ccc4OC)ccc2C3)c1 ZINC000098042758 554122059 /nfs/dbraw/zinc/12/20/59/554122059.db2.gz ZMBIHAWDQBWUAT-UHFFFAOYSA-N -2 0 660.748 4.060 50 0 KIAARL C[C@@H](OCc1ccccc1)[C@@H](C(=O)[O-])N(C(=O)OCC1c2ccccc2-c2ccccc21)P(=O)([O-])[O-] ZINC000098072913 554176604 /nfs/dbraw/zinc/17/66/04/554176604.db2.gz VRRIMQXVSXHWMO-OSPHWJPCSA-N -3 0 511.467 4.389 50 0 KIAARL COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c3cccc4c3c2NC4=O)cc1 ZINC000100640439 554435768 /nfs/dbraw/zinc/43/57/68/554435768.db2.gz BWHDGVUWUUWUGF-UHFFFAOYSA-N -2 0 539.591 4.024 50 0 KIAARL CCCc1c(OCCCOc2ccc(C(=O)C[C@H](CSCC(=O)[O-])C(=O)[O-])cc2)ccc(C(C)=O)c1O ZINC000101041969 554567791 /nfs/dbraw/zinc/56/77/91/554567791.db2.gz UHAVHCULLIBJFF-LJQANCHMSA-N -2 0 532.611 4.487 50 0 KIAARL CCCc1c(OCCCOc2ccc(C(=O)C[C@@H](CSCC(=O)[O-])C(=O)[O-])cc2)ccc(C(C)=O)c1O ZINC000101041971 554567779 /nfs/dbraw/zinc/56/77/79/554567779.db2.gz UHAVHCULLIBJFF-IBGZPJMESA-N -2 0 532.611 4.487 50 0 KIAARL Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1[C@@H](O)CO)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](O)CO ZINC000101099534 554586077 /nfs/dbraw/zinc/58/60/77/554586077.db2.gz WRQJLUSVKWZBFM-IHLOFXLRSA-N -2 0 630.698 4.189 50 0 KIAARL Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c([C@@H](O)CO)c4C)c([C@@H](O)CO)c3C ZINC000101099536 554585982 /nfs/dbraw/zinc/58/59/82/554585982.db2.gz WRQJLUSVKWZBFM-KYJUHHDHSA-N -2 0 630.698 4.189 50 0 KIAARL Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(C(O)CO)c4C)c(C(O)CO)c3C ZINC000101099538 554586014 /nfs/dbraw/zinc/58/60/14/554586014.db2.gz WRQJLUSVKWZBFM-XZWHSSHBSA-N -2 0 630.698 4.189 50 0 KIAARL O=C([O-])CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)[O-])cc1C21OC(=O)c2ccc(C(=O)[O-])cc21 ZINC000101257744 554697009 /nfs/dbraw/zinc/69/70/09/554697009.db2.gz XVTIZVSASZOMKF-UHFFFAOYSA-N -3 0 548.500 4.179 50 0 KIAARL CC(=O)c1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cccs5)ccc4n3)CC2)cc1 ZINC000101622514 554809977 /nfs/dbraw/zinc/80/99/77/554809977.db2.gz WHKJUKUVARQIKJ-UHFFFAOYSA-N -2 0 536.635 4.325 50 0 KIAARL CC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101628388 554811365 /nfs/dbraw/zinc/81/13/65/554811365.db2.gz DWRQQNDXMUPJEU-UHFFFAOYSA-N -2 0 530.606 4.263 50 0 KIAARL CC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101628393 554811478 /nfs/dbraw/zinc/81/14/78/554811478.db2.gz JDWPKFVMZOIART-UHFFFAOYSA-N 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