smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)c(Cl)c4)c=3c2=O)cc1 ZINC000097076905 508218293 /nfs/dbraw/zinc/21/82/93/508218293.db2.gz JLCQVCJVEGUNCQ-LSDHHAIUSA-N -2 3 374.759 2.986 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(F)c4)c=3c2=O)c1 ZINC000101261251 508241069 /nfs/dbraw/zinc/24/10/69/508241069.db2.gz IYJZKTTYPQKFPS-JKSUJKDBSA-N -2 3 354.341 2.641 50 0 FFAAHL Cc1oc(C)c(S(=O)(=O)[N-][C@@H]2CCC[C@H](C(F)(F)F)C2)c1C(=O)[O-] ZINC000237647084 509701494 /nfs/dbraw/zinc/70/14/94/509701494.db2.gz LSGMSBXMNLNBCV-VHSXEESVSA-N -2 3 369.361 2.994 50 0 FFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(-n3cccn3)c2)cc1C(=O)[O-] ZINC000042791768 205098046 /nfs/dbraw/zinc/09/80/46/205098046.db2.gz ZDTPVLBPEHIIIZ-UHFFFAOYSA-N -2 3 371.418 2.988 50 0 FFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(SC)cc2)cc1C(=O)[O-] ZINC000047949076 206080356 /nfs/dbraw/zinc/08/03/56/206080356.db2.gz RUVBGAOTYGJZRK-UHFFFAOYSA-N -2 3 353.421 2.916 50 0 FFAAHL O=c1c2[n-][n-]n(-c3cccc(F)c3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000096500402 508214926 /nfs/dbraw/zinc/21/49/26/508214926.db2.gz KWFFTOLQYSTKOC-IRXDYDNUSA-N -2 3 350.353 2.812 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c2=3)c1 ZINC000101260799 205955566 /nfs/dbraw/zinc/95/55/66/205955566.db2.gz KDKDTASWZUTCBV-SJORKVTESA-N -2 3 350.378 2.810 50 0 FFAAHL CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)cc4)c(=O)c2=3)cc1 ZINC000033274040 506352857 /nfs/dbraw/zinc/35/28/57/506352857.db2.gz RNPJXVASVLJZKQ-IAGOWNOFSA-N -2 3 350.378 2.892 50 0 FFAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC ZINC000019907775 507206176 /nfs/dbraw/zinc/20/61/76/507206176.db2.gz RAZBYYHRWQSSKA-UHFFFAOYSA-N -2 3 358.398 2.748 50 0 FFAAHL COCc1cc(=O)c([O-])c([C@H](CC(=O)OC)c2ccc([O-])c(Cl)c2)o1 ZINC000096116000 508206887 /nfs/dbraw/zinc/20/68/87/508206887.db2.gz CGUDACBZWHDLAA-LLVKDONJSA-N -2 3 368.769 2.546 50 0 biogenic FFAAHL C[C@H]1CCc2cc(F)cc3c([O-])c(C(=O)Nc4ncccc4[O-])c(=O)n1c23 ZINC000100663044 508239974 /nfs/dbraw/zinc/23/99/74/508239974.db2.gz VJTRPQFKKYYOEQ-VIFPVBQESA-N -2 3 369.352 2.706 50 0 FFAAHL O=C(NCCCCCCNC(=O)c1ccccc1[O-])c1ccccc1[O-] ZINC000002023953 204023221 /nfs/dbraw/zinc/02/32/21/204023221.db2.gz RCZUFIIUHYDLDD-UHFFFAOYSA-N -2 3 356.422 2.818 50 0 FFAAHL CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])c2)n1 ZINC000055149708 205207737 /nfs/dbraw/zinc/20/77/37/205207737.db2.gz CTUCCGRJKBUESQ-JKSUJKDBSA-N -2 3 367.405 2.605 50 0 FFAAHL Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(N(C)C)c(C(=O)[O-])c1 ZINC000032962255 506318044 /nfs/dbraw/zinc/31/80/44/506318044.db2.gz VDLAIHZGRHPQNK-UHFFFAOYSA-N -2 3 352.387 2.699 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4cccc(Cl)c4)c(=O)c2=3)c1 ZINC000101260661 508241237 /nfs/dbraw/zinc/24/12/37/508241237.db2.gz AMYYMFYWQPIHJW-LSDHHAIUSA-N -2 3 356.769 2.846 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000033114692 506337374 /nfs/dbraw/zinc/33/73/74/506337374.db2.gz LZCXMLMRZMLRSJ-MSOLQXFVSA-N -2 3 362.389 2.682 50 0 FFAAHL Nc1nc([O-])c(CCC[C@H](C(=O)[O-])c2ccc(Cl)c(Cl)c2)c(=O)[n-]1 ZINC000019862505 507203070 /nfs/dbraw/zinc/20/30/70/507203070.db2.gz TWEKHKOAMDTORE-QMMMGPOBSA-N -3 3 372.208 2.968 50 0 FFAAHL Nc1nc([O-])c(CCC[C@H](C(=O)[O-])c2ccc(Cl)c(Cl)c2)c(=O)[nH]1 ZINC000019862505 507203073 /nfs/dbraw/zinc/20/30/73/507203073.db2.gz TWEKHKOAMDTORE-QMMMGPOBSA-N -2 3 372.208 2.968 50 0 FFAAHL O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1[C@H]1NCCc2ccccc21 ZINC000020132036 507213620 /nfs/dbraw/zinc/21/36/20/507213620.db2.gz WXWLERQAQZQEPM-INIZCTEOSA-N -2 3 351.431 2.836 50 0 FFAAHL O=c1[n-]c(=S)n(-c2ccccc2F)c([O-])c1[C@@H]1NCCc2ccccc21 ZINC000020232005 507214417 /nfs/dbraw/zinc/21/44/17/507214417.db2.gz WONLTIFHHOSLRE-MRXNPFEDSA-N -2 3 369.421 2.975 50 0 FFAAHL CC(=O)Nc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(C)cc2C)c1 ZINC000045946408 206081036 /nfs/dbraw/zinc/08/10/36/206081036.db2.gz OGPTVKFPHABSHO-UHFFFAOYSA-N -2 3 362.407 2.761 50 0 FFAAHL CC1(C)[C@H]2CC[C@]1(C)C(=O)N([N-]C(=O)c1cc(Cl)ccc1[O-])C2=O ZINC000002054354 206152929 /nfs/dbraw/zinc/15/29/29/206152929.db2.gz NRQAGOUXTIHAPO-APPDUMDISA-N -2 3 350.802 2.502 50 0 FFAAHL Cn1c([O-])c([C@H]2NCCc3c4cc(Cl)ccc4[nH]c32)c(=O)[n-]c1=S ZINC000020759472 206343350 /nfs/dbraw/zinc/34/33/50/206343350.db2.gz AHVJCZXSAJJQOX-CYBMUJFWSA-N -2 3 362.842 2.518 50 0 biogenic FFAAHL COc1cc(OC)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)cc4)c=3c2=O)c1 ZINC000023125755 507331258 /nfs/dbraw/zinc/33/12/58/507331258.db2.gz BNHGYFLQPZBBCY-IAGOWNOFSA-N -2 3 366.377 2.510 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c2=3)c1 ZINC000102820651 508286248 /nfs/dbraw/zinc/28/62/48/508286248.db2.gz GLQNSHWKFXFICN-SJORKVTESA-N -2 3 350.378 2.810 50 0 FFAAHL CC[C@]1(C(=O)[O-])CCCN(Cc2cc(Cl)ccc2OCC(=O)[O-])C1 ZINC000215421677 206347938 /nfs/dbraw/zinc/34/79/38/206347938.db2.gz GDGPHOBRLKLWFS-KRWDZBQOSA-N -2 3 355.818 2.880 50 0 FFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(OC)c4)c=3c2=O)cc1 ZINC000023125650 507330791 /nfs/dbraw/zinc/33/07/91/507330791.db2.gz WPMHZJKBDGKCQS-DLBZAZTESA-N -2 3 350.378 2.755 50 0 FFAAHL O=c1c2[n-][n-]n(-c3cccc(F)c3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000096500405 508214604 /nfs/dbraw/zinc/21/46/04/508214604.db2.gz KWFFTOLQYSTKOC-SJORKVTESA-N -2 3 350.353 2.812 50 0 FFAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000096500408 508214742 /nfs/dbraw/zinc/21/47/42/508214742.db2.gz AOJNWZILBPWJHN-IRXDYDNUSA-N -2 3 350.353 2.812 50 0 FFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2Cl)cc2c1OCCO2 ZINC000057115576 205235046 /nfs/dbraw/zinc/23/50/46/205235046.db2.gz ZYONITVSNIAZLY-UHFFFAOYSA-N -2 3 369.782 2.610 50 0 FFAAHL Cc1ccc(F)c([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(C)c2)c1 ZINC000058368544 507408941 /nfs/dbraw/zinc/40/89/41/507408941.db2.gz ZTJSJBVXYVVYFS-UHFFFAOYSA-N -2 3 353.371 2.707 50 0 FFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1OC ZINC000026527733 507593610 /nfs/dbraw/zinc/59/36/10/507593610.db2.gz KFGWTCXZPFFQJF-UHFFFAOYSA-N -2 3 351.380 2.511 50 0 FFAAHL COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1oc2ccccc2c(=O)c1[O-] ZINC000253413256 509878948 /nfs/dbraw/zinc/87/89/48/509878948.db2.gz UHAUKBFVWCFPQP-CQSZACIVSA-N -2 3 368.341 2.892 50 0 biogenic FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c2=3)c1 ZINC000102820647 209242357 /nfs/dbraw/zinc/24/23/57/209242357.db2.gz GLQNSHWKFXFICN-IRXDYDNUSA-N -2 3 350.378 2.810 50 0 FFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2ccc(OCC(=O)[O-])cc2)cc1C ZINC000004569068 207029002 /nfs/dbraw/zinc/02/90/02/207029002.db2.gz FWWDSSGMJXZJFW-UHFFFAOYSA-N -2 3 365.407 2.576 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4cccc(Cl)c4)c=3c2=O)c1 ZINC000033114703 208073163 /nfs/dbraw/zinc/07/31/63/208073163.db2.gz WSKUWHKKNDAKHO-HUUCEWRRSA-N -2 3 356.769 2.846 50 0 FFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCSCC2)c2ccc(Cl)cc21 ZINC000036354084 208157219 /nfs/dbraw/zinc/15/72/19/208157219.db2.gz AREIVBGFULUNGU-HNNXBMFYSA-N -2 3 368.842 2.554 50 0 FFAAHL COc1cc(/C=C2\C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc(Cl)c1[O-] ZINC000000997390 209386246 /nfs/dbraw/zinc/38/62/46/209386246.db2.gz UPIRBAVLOCIMFU-WUXMJOGZSA-N -2 3 362.744 2.655 50 0 FFAAHL COCCOc1ccc(S(=O)(=O)[N-]c2cccc([O-])c2F)cc1C ZINC000095445379 209050402 /nfs/dbraw/zinc/05/04/02/209050402.db2.gz WHGSOJRZMLCFAY-UHFFFAOYSA-N -2 3 355.387 2.666 50 0 FFAAHL O=C([O-])[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000000953446 506240061 /nfs/dbraw/zinc/24/00/61/506240061.db2.gz OBPSPXVWEQDGSQ-ZDUSSCGKSA-N -2 3 373.352 2.680 50 0 FFAAHL O=c1[n-]c(=S)n(C2CC2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000020411347 507220573 /nfs/dbraw/zinc/22/05/73/507220573.db2.gz JIPSEVCVNOHSNQ-HNNXBMFYSA-N -2 3 354.435 2.663 50 0 biogenic FFAAHL Cc1oc(C)c(S(=O)(=O)[N-][C@H]2CCC[C@H](C(F)(F)F)C2)c1C(=O)[O-] ZINC000237647236 509701000 /nfs/dbraw/zinc/70/10/00/509701000.db2.gz LSGMSBXMNLNBCV-UWVGGRQHSA-N -2 3 369.361 2.994 50 0 FFAAHL O=C([O-])Cc1ccc(S(=O)(=O)[N-][C@H]2CCC[C@@H](C(F)(F)F)C2)s1 ZINC000238107195 509821308 /nfs/dbraw/zinc/82/13/08/509821308.db2.gz OOAUEXNPNNEZFV-BDAKNGLRSA-N -2 3 371.402 2.775 50 0 FFAAHL COc1cc(S(=O)(=O)[N-]c2ccccc2Cl)cc(C(=O)[O-])c1OC ZINC000045945941 209329137 /nfs/dbraw/zinc/32/91/37/209329137.db2.gz RBACBHVJJMVXQM-UHFFFAOYSA-N -2 3 371.798 2.856 50 0 FFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)c(F)c4)c(=O)c2=3)cc1F ZINC000102819274 209242102 /nfs/dbraw/zinc/24/21/02/209242102.db2.gz QYTDNLBQOBEJTR-HUUCEWRRSA-N -2 3 360.295 2.910 50 0 FFAAHL [NH3+][C@@H](Cc1cc(CP(=O)([O-])[O-])cc(-c2ccccc2Cl)c1)C(=O)[O-] ZINC000031415656 208012666 /nfs/dbraw/zinc/01/26/66/208012666.db2.gz VBRJFXSFCYEZMQ-HNNXBMFYSA-N -2 3 369.741 2.639 50 0 in-vitro FFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCSCC2)c2ccc(Cl)cc21 ZINC000036354086 208157185 /nfs/dbraw/zinc/15/71/85/208157185.db2.gz AREIVBGFULUNGU-OAHLLOKOSA-N -2 3 368.842 2.554 50 0 FFAAHL Cn1c([O-])c([C@@H]2NCCc3c4cc(Cl)ccc4[nH]c32)c(=O)[n-]c1=S ZINC000020759469 507233222 /nfs/dbraw/zinc/23/32/22/507233222.db2.gz AHVJCZXSAJJQOX-ZDUSSCGKSA-N -2 3 362.842 2.518 50 0 biogenic FFAAHL CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)cc4)c(=O)c2=3)cc1 ZINC000102820447 209242333 /nfs/dbraw/zinc/24/23/33/209242333.db2.gz RNPJXVASVLJZKQ-SJORKVTESA-N -2 3 350.378 2.892 50 0 FFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)c(F)c4)c(=O)c2=3)cc1F ZINC000033114698 208073570 /nfs/dbraw/zinc/07/35/70/208073570.db2.gz QYTDNLBQOBEJTR-CABCVRRESA-N -2 3 360.295 2.910 50 0 FFAAHL CS(=O)(=O)[N-]c1cc(NC(=O)c2cc(Cl)ccc2[O-])ccc1F ZINC000036398181 208164845 /nfs/dbraw/zinc/16/48/45/208164845.db2.gz GRIJWEAFIVCZQW-UHFFFAOYSA-N -2 3 358.778 2.809 50 0 FFAAHL Cc1c(CC(=O)N[C@@H](C)c2ccccc2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008490568 506653997 /nfs/dbraw/zinc/65/39/97/506653997.db2.gz AAKLBYADUMCVCY-LBPRGKRZSA-N -2 3 353.374 2.933 50 0 biogenic FFAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3ccc(OC)cc3)C2)c(=O)[n-]c1=S ZINC000101763466 508256463 /nfs/dbraw/zinc/25/64/63/508256463.db2.gz GGRURZNAGAYFSP-CYBMUJFWSA-N -2 3 374.466 2.859 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c2=3)c1 ZINC000101260801 209222603 /nfs/dbraw/zinc/22/26/03/209222603.db2.gz KDKDTASWZUTCBV-IAGOWNOFSA-N -2 3 350.378 2.810 50 0 FFAAHL O=C(CSc1nc(-c2ccccc2)cc(=O)[n-]1)Nc1ccccc1[O-] ZINC000004626367 207034716 /nfs/dbraw/zinc/03/47/16/207034716.db2.gz RKNCTERLSJFSRR-UHFFFAOYSA-N -2 3 353.403 2.873 50 0 FFAAHL COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)c(Cl)c4)c=3c2=O)cc1 ZINC000033274044 208081164 /nfs/dbraw/zinc/08/11/64/208081164.db2.gz JLCQVCJVEGUNCQ-HUUCEWRRSA-N -2 3 374.759 2.986 50 0 FFAAHL O=c1[n-]c(=S)n(Cc2ccccc2)c([O-])c1[C@H]1NCCc2ccccc21 ZINC000018208921 507144116 /nfs/dbraw/zinc/14/41/16/507144116.db2.gz SURLPMFTVQEFQQ-KRWDZBQOSA-N -2 3 365.458 2.895 50 0 biogenic FFAAHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccc(F)c(NC(=O)C3CC3)c2)c1 ZINC000057117232 507173949 /nfs/dbraw/zinc/17/39/49/507173949.db2.gz JXAVMQIGZDDXPK-UHFFFAOYSA-N -2 3 364.398 2.989 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(Cl)cc4)c=3c2=O)c1 ZINC000023125735 507331204 /nfs/dbraw/zinc/33/12/04/507331204.db2.gz DPSFPTRORFQEDU-LSDHHAIUSA-N -2 3 356.769 2.846 50 0 FFAAHL O=C([O-])c1cc2c(c(S(=O)(=O)[N-]c3ccc(F)cc3F)c1)CCC2 ZINC000048332668 570947077 /nfs/dbraw/zinc/94/70/77/570947077.db2.gz CVXLNKJROVGKSS-UHFFFAOYSA-N -2 3 353.346 2.953 50 0 FFAAHL COc1cc(OC)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)cc4)c=3c2=O)c1 ZINC000101260857 209223054 /nfs/dbraw/zinc/22/30/54/209223054.db2.gz BNHGYFLQPZBBCY-SJORKVTESA-N -2 3 366.377 2.510 50 0 FFAAHL CCOC(=O)[C@]([N-]C(=O)CC)([N-]c1ccc(F)c(F)c1F)C(F)(F)F ZINC000003118485 506311373 /nfs/dbraw/zinc/31/13/73/506311373.db2.gz HJKZAEBOGGKFRL-CYBMUJFWSA-N -2 3 372.265 2.864 50 0 FFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)cc1C(=O)[O-] ZINC000013060411 506926955 /nfs/dbraw/zinc/92/69/55/506926955.db2.gz UTBWVNYTPWZZRP-UHFFFAOYSA-N -2 3 374.418 2.621 50 0 FFAAHL O=c1[n-]c(=S)n(-c2cccc(F)c2)c([O-])c1[C@H]1NCCc2ccccc21 ZINC000020135092 507213366 /nfs/dbraw/zinc/21/33/66/507213366.db2.gz CJBRPYOLBJCVML-INIZCTEOSA-N -2 3 369.421 2.975 50 0 FFAAHL Cc1oc(C)c(S(=O)(=O)[N-][C@@H]2CCC[C@@H](C(F)(F)F)C2)c1C(=O)[O-] ZINC000237647052 509701525 /nfs/dbraw/zinc/70/15/25/509701525.db2.gz LSGMSBXMNLNBCV-NXEZZACHSA-N -2 3 369.361 2.994 50 0 FFAAHL O=c1c2[n-][n-]n(-c3cccc(F)c3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000033114683 208073079 /nfs/dbraw/zinc/07/30/79/208073079.db2.gz KWFFTOLQYSTKOC-IAGOWNOFSA-N -2 3 350.353 2.812 50 0 FFAAHL Cc1c(CC(=O)N[C@H](C)c2ccccc2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008490570 506654758 /nfs/dbraw/zinc/65/47/58/506654758.db2.gz AAKLBYADUMCVCY-GFCCVEGCSA-N -2 3 353.374 2.933 50 0 biogenic FFAAHL CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(-c3cccc(C(=O)[O-])c3)o2)S1 ZINC000020895470 507237448 /nfs/dbraw/zinc/23/74/48/507237448.db2.gz URHKYMLMDQGRCF-HNNXBMFYSA-N -2 3 373.390 2.646 50 0 FFAAHL Cc1oc(C)c(S(=O)(=O)[N-]C[C@H]2CCCCC2(F)F)c1C(=O)[O-] ZINC000389853120 568278210 /nfs/dbraw/zinc/27/82/10/568278210.db2.gz VIPRDNBGFIYPHG-SNVBAGLBSA-N -2 3 351.371 2.698 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(C)c4)c=3c2=O)c1 ZINC000102819711 209241862 /nfs/dbraw/zinc/24/18/62/209241862.db2.gz BJJHOKUVWRUEGK-IRXDYDNUSA-N -2 3 350.378 2.810 50 0 FFAAHL O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(-n3cccn3)cc2)cc1 ZINC000032595412 208032283 /nfs/dbraw/zinc/03/22/83/208032283.db2.gz MPPMIDHKJFFHGI-NYYWCZLTSA-N -2 3 369.402 2.771 50 0 FFAAHL O=C(Nc1ncccc1[O-])c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000023079634 507328454 /nfs/dbraw/zinc/32/84/54/507328454.db2.gz SVYKDQBBCIEHFW-UHFFFAOYSA-N -2 3 369.402 2.840 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(C)c4)c=3c2=O)c1 ZINC000023125915 507332109 /nfs/dbraw/zinc/33/21/09/507332109.db2.gz BJJHOKUVWRUEGK-SJORKVTESA-N -2 3 350.378 2.810 50 0 FFAAHL COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000048355105 570951096 /nfs/dbraw/zinc/95/10/96/570951096.db2.gz DRFDMFUEITULAI-UHFFFAOYSA-N -2 3 373.789 2.916 50 0 FFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCCC[C@H]2C(F)(F)F)c(F)c1 ZINC000225436630 209363480 /nfs/dbraw/zinc/36/34/80/209363480.db2.gz XFUCACKIMWFIBN-MWLCHTKSSA-N -2 3 369.336 2.923 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(Cl)cc4)c=3c2=O)c1 ZINC000101260698 209222807 /nfs/dbraw/zinc/22/28/07/209222807.db2.gz DPSFPTRORFQEDU-HUUCEWRRSA-N -2 3 356.769 2.846 50 0 FFAAHL Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cc12 ZINC000017043557 507113137 /nfs/dbraw/zinc/11/31/37/507113137.db2.gz XGSAFXJQTPCGII-UHFFFAOYSA-N -2 3 372.402 2.644 50 0 FFAAHL Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])c(C)c1 ZINC000058377360 212007647 /nfs/dbraw/zinc/00/76/47/212007647.db2.gz WCBUJCGZEJLGFZ-UHFFFAOYSA-N -2 3 353.371 2.707 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(F)c4)c(=O)c2=3)c1 ZINC000023125728 211378628 /nfs/dbraw/zinc/37/86/28/211378628.db2.gz LMNCCYMUKZPAQS-JKSUJKDBSA-N -2 3 354.341 2.641 50 0 FFAAHL O=c1[n-]c(=S)n(-c2ccccc2F)c([O-])c1[C@H]1NCCc2ccccc21 ZINC000020232010 211273906 /nfs/dbraw/zinc/27/39/06/211273906.db2.gz WONLTIFHHOSLRE-INIZCTEOSA-N -2 3 369.421 2.975 50 0 FFAAHL Cc1nccn1Cc1c(C(=O)[O-])c2cc([O-])c(Br)cc2n1C ZINC000019830898 211256379 /nfs/dbraw/zinc/25/63/79/211256379.db2.gz SCTCGJPQZLQMSB-UHFFFAOYSA-N -2 3 364.199 2.898 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4cccc(Cl)c4)c=3c2=O)c1 ZINC000102818218 222309001 /nfs/dbraw/zinc/30/90/01/222309001.db2.gz WSKUWHKKNDAKHO-GJZGRUSLSA-N -2 3 356.769 2.846 50 0 FFAAHL CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)cc4)c(=O)c2=3)cc1 ZINC000102820443 222309057 /nfs/dbraw/zinc/30/90/57/222309057.db2.gz RNPJXVASVLJZKQ-IRXDYDNUSA-N -2 3 350.378 2.892 50 0 FFAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000033114684 506337341 /nfs/dbraw/zinc/33/73/41/506337341.db2.gz AOJNWZILBPWJHN-IAGOWNOFSA-N -2 3 350.353 2.812 50 0 FFAAHL Cc1c(CC(=O)NCCc2cccc(F)c2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000005351601 506437844 /nfs/dbraw/zinc/43/78/44/506437844.db2.gz GKJBPMBRVRMBEN-UHFFFAOYSA-N -2 3 371.364 2.553 50 0 FFAAHL Cc1c(CC(=O)Nc2nc3ccccc3[nH]2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008791976 506668644 /nfs/dbraw/zinc/66/86/44/506668644.db2.gz DRCPJDGTOOSAPT-UHFFFAOYSA-N -2 3 365.345 2.570 50 0 biogenic FFAAHL CCc1c([O-])nc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)[n-]c1=O ZINC000010059410 506724335 /nfs/dbraw/zinc/72/43/35/506724335.db2.gz PJQUSERPDJDJRU-MRVPVSSYSA-N -2 3 353.831 2.811 50 0 FFAAHL CC(=O)Nc1ccc(F)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1 ZINC000044260039 506826748 /nfs/dbraw/zinc/82/67/48/506826748.db2.gz SAYAUHBRLPDRQT-UHFFFAOYSA-N -2 3 366.370 2.592 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c2=3)c1 ZINC000101260797 222266314 /nfs/dbraw/zinc/26/63/14/222266314.db2.gz KDKDTASWZUTCBV-IRXDYDNUSA-N -2 3 350.378 2.810 50 0 FFAAHL CCCCc1c([O-])nc(SCC(=O)Nc2ccc(OC)cc2)[n-]c1=O ZINC000009310640 506689005 /nfs/dbraw/zinc/68/90/05/506689005.db2.gz AQTXZFVBTCACTQ-UHFFFAOYSA-N -2 3 363.439 2.558 50 0 FFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)cc1OC ZINC000026538982 507595252 /nfs/dbraw/zinc/59/52/52/507595252.db2.gz JGBVUYKOOJZBMQ-UHFFFAOYSA-N -2 3 369.370 2.650 50 0 FFAAHL O=C([O-])[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000000953447 219346617 /nfs/dbraw/zinc/34/66/17/219346617.db2.gz OBPSPXVWEQDGSQ-CYBMUJFWSA-N -2 3 373.352 2.680 50 0 FFAAHL Cc1sc(NC(=O)CSc2nc([O-])cc(=O)[n-]2)nc1-c1ccccc1 ZINC000012730883 220022466 /nfs/dbraw/zinc/02/24/66/220022466.db2.gz JZOMNGVGOXQEAB-UHFFFAOYSA-N -2 3 374.447 2.638 50 0 FFAAHL Cc1c(CC(=O)N(C)CCCc2ccco2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000012894262 220040250 /nfs/dbraw/zinc/04/02/50/220040250.db2.gz DRCUZOBSQZINJP-UHFFFAOYSA-N -2 3 371.389 2.739 50 0 biogenic FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4cccc(Cl)c4)c(=O)c2=3)c1 ZINC000101260668 222266234 /nfs/dbraw/zinc/26/62/34/222266234.db2.gz AMYYMFYWQPIHJW-CABCVRRESA-N -2 3 356.769 2.846 50 0 FFAAHL CC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)cc1C ZINC000004660803 506385902 /nfs/dbraw/zinc/38/59/02/506385902.db2.gz LGSOAMUMEWOSMT-UHFFFAOYSA-N -2 3 362.407 2.761 50 0 FFAAHL CCn1c(SCC(=O)[O-])nnc1-c1cc(Br)ccc1[O-] ZINC000009235670 506687516 /nfs/dbraw/zinc/68/75/16/506687516.db2.gz TVTPJJPXSKYLOE-UHFFFAOYSA-N -2 3 358.217 2.610 50 0 FFAAHL COc1cc2[n-]c(=S)n([N-]C(=O)c3cccs3)c(=O)c2cc1OC ZINC000009357700 506694126 /nfs/dbraw/zinc/69/41/26/506694126.db2.gz UZYRSEJWSLQAIW-UHFFFAOYSA-N -2 3 363.420 2.522 50 0 FFAAHL Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])OCCO3)c(C)c1 ZINC000013090217 211023339 /nfs/dbraw/zinc/02/33/39/211023339.db2.gz ILOTVBITJIFUIK-UHFFFAOYSA-N -2 3 363.391 2.574 50 0 FFAAHL COc1ccc(C(=O)N2CCC(C(=O)c3ccc([O-])cc3)CC2)c([O-])c1 ZINC000055315146 506725485 /nfs/dbraw/zinc/72/54/85/506725485.db2.gz LUHHNNNXMBPTCW-UHFFFAOYSA-N -2 3 355.390 2.842 50 0 FFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(Br)cc1 ZINC000004549837 210540128 /nfs/dbraw/zinc/54/01/28/210540128.db2.gz VRCYCOGRLSIOPJ-UHFFFAOYSA-N -2 3 363.215 2.691 50 0 FFAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N3CCCC[C@@H]3C(=O)[O-])c(=O)oc12 ZINC000002431985 210398207 /nfs/dbraw/zinc/39/82/07/210398207.db2.gz FPKOXWRVOIQMKK-OAHLLOKOSA-N -2 3 373.405 2.514 50 0 FFAAHL CCc1c([O-])nc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)[n-]c1=O ZINC000001122030 210319114 /nfs/dbraw/zinc/31/91/14/210319114.db2.gz KXZBSEOXKDHADM-QMMMGPOBSA-N -2 3 353.831 2.811 50 0 FFAAHL Nc1nc([O-])c(CCC[C@H](C(=O)[O-])c2cccc3ccccc32)c(=O)[n-]1 ZINC000039438678 506450222 /nfs/dbraw/zinc/45/02/22/506450222.db2.gz OAAWMZINEDCHGN-AWEZNQCLSA-N -3 3 353.378 2.814 50 0 FFAAHL Nc1nc([O-])c(CCC[C@H](C(=O)[O-])c2cccc3ccccc32)c(=O)[nH]1 ZINC000039438678 506450232 /nfs/dbraw/zinc/45/02/32/506450232.db2.gz OAAWMZINEDCHGN-AWEZNQCLSA-N -2 3 353.378 2.814 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)c(Cl)c4)c=3c2=O)c1 ZINC000023125736 211377423 /nfs/dbraw/zinc/37/74/23/211377423.db2.gz UTHWXDAQUBYHEW-HUUCEWRRSA-N -2 3 374.759 2.986 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(F)c4)c(=O)c2=3)c1 ZINC000101260613 222266532 /nfs/dbraw/zinc/26/65/32/222266532.db2.gz LMNCCYMUKZPAQS-CVEARBPZSA-N -2 3 354.341 2.641 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4cccc(Cl)c4)c(=O)c2=3)c1 ZINC000101260664 222266616 /nfs/dbraw/zinc/26/66/16/222266616.db2.gz AMYYMFYWQPIHJW-GJZGRUSLSA-N -2 3 356.769 2.846 50 0 FFAAHL CCCCn1c([O-])c([C@H]2c3ccccc3CCN2C(C)=O)c(=O)[n-]c1=S ZINC000101009138 222259192 /nfs/dbraw/zinc/25/91/92/222259192.db2.gz JJEKPADKTMZJJQ-MRXNPFEDSA-N -2 3 373.478 2.906 50 0 FFAAHL O=C([O-])C[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1 ZINC000003025607 506307322 /nfs/dbraw/zinc/30/73/22/506307322.db2.gz UKBZHPSKGDTQKI-LLVKDONJSA-N -2 3 374.212 2.536 50 0 FFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]Cc2cccnc2)c(Cl)cc1Cl ZINC000006550023 506488067 /nfs/dbraw/zinc/48/80/67/506488067.db2.gz KOWUPYHMTMYGSA-UHFFFAOYSA-N -2 3 361.206 2.565 50 0 FFAAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])c(F)cc2F)c(C)c1 ZINC000055612183 506797309 /nfs/dbraw/zinc/79/73/09/506797309.db2.gz AOZZHAKOKMSGOB-UHFFFAOYSA-N -2 3 357.334 2.781 50 0 FFAAHL COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1oc2ccccc2c(=O)c1[O-] ZINC000253413255 210215226 /nfs/dbraw/zinc/21/52/26/210215226.db2.gz UHAUKBFVWCFPQP-AWEZNQCLSA-N -2 3 368.341 2.892 50 0 biogenic FFAAHL Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[N-]c2ccc(F)cc2Cl)c1 ZINC000058368339 212006917 /nfs/dbraw/zinc/00/69/17/212006917.db2.gz OKAUSRRGAYKIAQ-UHFFFAOYSA-N -2 3 359.762 2.992 50 0 FFAAHL O=C([O-])C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1 ZINC000003025609 210445535 /nfs/dbraw/zinc/44/55/35/210445535.db2.gz UKBZHPSKGDTQKI-NSHDSACASA-N -2 3 374.212 2.536 50 0 FFAAHL Cc1ccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c(Br)c1 ZINC000019978525 220309294 /nfs/dbraw/zinc/30/92/94/220309294.db2.gz DGFLXSSNWGEKLB-UHFFFAOYSA-N -2 3 359.201 2.585 50 0 FFAAHL Cc1nc(-c2ccccc2)[n-]c(=O)c1CCC(=O)[N-]OCc1ccccc1 ZINC000025285489 507482930 /nfs/dbraw/zinc/48/29/30/507482930.db2.gz GIMGFLZQXHSHBB-UHFFFAOYSA-N -2 3 363.417 2.926 50 0 FFAAHL O=C([O-])[C@@H](Cc1ccc(F)cc1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000004718040 506390300 /nfs/dbraw/zinc/39/03/00/506390300.db2.gz CJPHWVSMONIVLR-SNVBAGLBSA-N -2 3 363.819 2.515 50 0 FFAAHL COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)cc(OC)c1OC ZINC000006483700 506484525 /nfs/dbraw/zinc/48/45/25/506484525.db2.gz LHNLHJJGLDWGFS-UHFFFAOYSA-N -2 3 360.318 2.603 50 0 FFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1C(=O)[O-] ZINC000045946386 507050314 /nfs/dbraw/zinc/05/03/14/507050314.db2.gz VPLGUHAVCMOSSV-UHFFFAOYSA-N -2 3 363.391 2.574 50 0 FFAAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(-n3cccn3)cc2)c1C ZINC000024577641 220453602 /nfs/dbraw/zinc/45/36/02/220453602.db2.gz LRUBFMJGGGOVAV-UHFFFAOYSA-N -2 3 371.418 2.988 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(Cl)cc4)c=3c2=O)c1 ZINC000101260685 222266452 /nfs/dbraw/zinc/26/64/52/222266452.db2.gz DPSFPTRORFQEDU-GJZGRUSLSA-N -2 3 356.769 2.846 50 0 FFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-n3cccn3)cc2)cc1C(=O)[O-] ZINC000032595407 506267752 /nfs/dbraw/zinc/26/77/52/506267752.db2.gz UWTXPINXUWTLBK-UHFFFAOYSA-N -2 3 357.391 2.680 50 0 FFAAHL COc1ccccc1-c1cc(C(=O)[N-]c2n[n-]c(-c3ccccn3)n2)no1 ZINC000040154822 506476448 /nfs/dbraw/zinc/47/64/48/506476448.db2.gz KOALGMQDYKDBBY-UHFFFAOYSA-N -2 3 362.349 2.783 50 0 FFAAHL COc1cc(S(=O)(=O)[N-]c2cc(C)ccc2F)cc(C(=O)[O-])c1OC ZINC000045946905 507050124 /nfs/dbraw/zinc/05/01/24/507050124.db2.gz BNZVMKBRIQUMJU-UHFFFAOYSA-N -2 3 369.370 2.650 50 0 FFAAHL Cc1nc(C(=O)NCC(=O)[O-])c([O-])c2ccc(Oc3ccccc3)cc12 ZINC000071257465 221337029 /nfs/dbraw/zinc/33/70/29/221337029.db2.gz YOZBGTLTNGAVFU-UHFFFAOYSA-N -2 3 352.346 2.856 50 0 investigational FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4cccc(Cl)c4)c(=O)c2=3)c1 ZINC000023125733 507332269 /nfs/dbraw/zinc/33/22/69/507332269.db2.gz AMYYMFYWQPIHJW-HUUCEWRRSA-N -2 3 356.769 2.846 50 0 FFAAHL Cc1csc(C[N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2[O-])n1 ZINC000253431630 509882815 /nfs/dbraw/zinc/88/28/15/509882815.db2.gz WNEAQEQBCUKGAC-UHFFFAOYSA-N -2 3 352.359 2.654 50 0 FFAAHL COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)[N-]c1c(F)cccc1F ZINC000096747852 222128915 /nfs/dbraw/zinc/12/89/15/222128915.db2.gz UBZVQRRJSDTVOC-VURMDHGXSA-N -2 3 369.345 2.872 50 0 FFAAHL Cc1ncc2c(c1O)[C@@H](c1c(=O)[n-]c(=S)n(-c3ccccc3)c1[O-])OC2 ZINC000002329622 506277550 /nfs/dbraw/zinc/27/75/50/506277550.db2.gz MGVNYDWXJFJXRZ-HNNXBMFYSA-N -2 3 369.402 2.629 50 0 FFAAHL Cc1ncc2c(c1[O-])[C@@H](c1c(=O)[n-]c(=S)n(-c3ccccc3)c1[O-])OC2 ZINC000002329622 506277554 /nfs/dbraw/zinc/27/75/54/506277554.db2.gz MGVNYDWXJFJXRZ-HNNXBMFYSA-N -3 3 369.402 2.629 50 0 FFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1Cl ZINC000007428342 506561400 /nfs/dbraw/zinc/56/14/00/506561400.db2.gz IUZIUNHBJGIHJG-UHFFFAOYSA-N -2 3 359.762 2.987 50 0 FFAAHL CC[C@H](C)c1c([O-])nc(SCC(=O)Nc2ccccc2OC)[n-]c1=O ZINC000012436706 506864012 /nfs/dbraw/zinc/86/40/12/506864012.db2.gz QVUNEIQCRABDCI-JTQLQIEISA-N -2 3 363.439 2.728 50 0 FFAAHL COc1ccc(Cl)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c1 ZINC000058391784 507410670 /nfs/dbraw/zinc/41/06/70/507410670.db2.gz INNSWAOSTTXTOF-UHFFFAOYSA-N -2 3 371.798 2.856 50 0 FFAAHL CCCOc1ccc(C=Cc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1OC ZINC000170618832 509682806 /nfs/dbraw/zinc/68/28/06/509682806.db2.gz CHOARVVWIYCZJL-SOFGYWHQSA-N -2 3 358.394 2.673 50 0 FFAAHL Nc1nc([O-])c(CCC[C@@H](C(=O)[O-])c2ccc(Cl)c(Cl)c2)c(=O)[n-]1 ZINC000019862502 220301217 /nfs/dbraw/zinc/30/12/17/220301217.db2.gz TWEKHKOAMDTORE-MRVPVSSYSA-N -3 3 372.208 2.968 50 0 FFAAHL Nc1nc([O-])c(CCC[C@@H](C(=O)[O-])c2ccc(Cl)c(Cl)c2)c(=O)[nH]1 ZINC000019862502 220301222 /nfs/dbraw/zinc/30/12/22/220301222.db2.gz TWEKHKOAMDTORE-MRVPVSSYSA-N -2 3 372.208 2.968 50 0 FFAAHL CCc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)n1 ZINC000055621149 221072797 /nfs/dbraw/zinc/07/27/97/221072797.db2.gz POHJWZIWVMRHLO-UHFFFAOYSA-N -2 3 373.409 2.939 50 0 FFAAHL COc1ccc(Cl)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)[O-])c2)c1 ZINC000063345137 221142241 /nfs/dbraw/zinc/14/22/41/221142241.db2.gz HSYKTULJYODEMK-UHFFFAOYSA-N -2 3 371.798 2.856 50 0 FFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)c(F)c4)c(=O)c2=3)cc1F ZINC000102819271 222309048 /nfs/dbraw/zinc/30/90/48/222309048.db2.gz QYTDNLBQOBEJTR-GJZGRUSLSA-N -2 3 360.295 2.910 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(C)c4)c=3c2=O)c1 ZINC000102819709 222309070 /nfs/dbraw/zinc/30/90/70/222309070.db2.gz BJJHOKUVWRUEGK-DLBZAZTESA-N -2 3 350.378 2.810 50 0 FFAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)ccc1Cl ZINC000047318103 507307748 /nfs/dbraw/zinc/30/77/48/507307748.db2.gz HAJHTEXHTRCSAB-UHFFFAOYSA-N -2 3 353.783 2.774 50 0 FFAAHL COc1ccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccccc2[O-])cc1 ZINC000025063372 507462942 /nfs/dbraw/zinc/46/29/42/507462942.db2.gz QSYNMDDLQUBXLX-UHFFFAOYSA-N -2 3 356.407 2.961 50 0 FFAAHL CC(C)=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccccc2-c2nnn[n-]2)C1 ZINC000091364739 507982232 /nfs/dbraw/zinc/98/22/32/507982232.db2.gz CNTMNZBQNKWKNI-IBGZPJMESA-N -2 3 369.425 2.530 50 0 FFAAHL CC(C)=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccccc2-c2nn[n-]n2)C1 ZINC000091364739 507982234 /nfs/dbraw/zinc/98/22/34/507982234.db2.gz CNTMNZBQNKWKNI-IBGZPJMESA-N -2 3 369.425 2.530 50 0 FFAAHL O=c1[n-]c(=S)n(-c2ccc(F)cc2)c([O-])c1[C@@H]1NCCc2ccccc21 ZINC000017056959 220202064 /nfs/dbraw/zinc/20/20/64/220202064.db2.gz HKBQOAZUOSFGTQ-MRXNPFEDSA-N -2 3 369.421 2.975 50 0 FFAAHL COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)c(Cl)c4)c=3c2=O)cc1 ZINC000097076900 222156497 /nfs/dbraw/zinc/15/64/97/222156497.db2.gz JLCQVCJVEGUNCQ-GJZGRUSLSA-N -2 3 374.759 2.986 50 0 FFAAHL Cc1nc(-n2[n-]c(-c3ccccc3)cc2=O)[n-]c(=O)c1Cc1ccccc1 ZINC000100916375 222256444 /nfs/dbraw/zinc/25/64/44/222256444.db2.gz GLPVCQXKUXQMEF-UHFFFAOYSA-N -2 3 358.401 2.815 50 0 FFAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1 ZINC000032933529 506314239 /nfs/dbraw/zinc/31/42/39/506314239.db2.gz HSEASHRTTDJPNQ-UHFFFAOYSA-N -2 3 355.419 2.855 50 0 FFAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3ccccc3OC)C2)c(=O)[n-]c1=S ZINC000015834795 507062506 /nfs/dbraw/zinc/06/25/06/507062506.db2.gz BCFUEFMBHPGZGP-GFCCVEGCSA-N -2 3 374.466 2.859 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c2=3)c1 ZINC000023125748 507331654 /nfs/dbraw/zinc/33/16/54/507331654.db2.gz KDKDTASWZUTCBV-DLBZAZTESA-N -2 3 350.378 2.810 50 0 FFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCCC[C@@H]2C(F)(F)F)c(F)c1 ZINC000225436547 509372909 /nfs/dbraw/zinc/37/29/09/509372909.db2.gz XFUCACKIMWFIBN-GXSJLCMTSA-N -2 3 369.336 2.923 50 0 FFAAHL CCOC(=O)[N-]C(=S)Nc1cccc([N-]C(=S)NC(=O)OCC)c1 ZINC000002840446 219468742 /nfs/dbraw/zinc/46/87/42/219468742.db2.gz URXFYTKCCMASJX-UHFFFAOYSA-N -2 3 370.456 2.572 50 0 FFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(C)c2)cc1F ZINC000058368501 221115854 /nfs/dbraw/zinc/11/58/54/221115854.db2.gz BRTLEZIKBZUWLK-UHFFFAOYSA-N -2 3 353.371 2.707 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(Cl)cc4)c=3c2=O)c1 ZINC000101260689 222266782 /nfs/dbraw/zinc/26/67/82/222266782.db2.gz DPSFPTRORFQEDU-CABCVRRESA-N -2 3 356.769 2.846 50 0 FFAAHL COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)cc4)c=3c2=O)cc1OC ZINC000033114676 506337034 /nfs/dbraw/zinc/33/70/34/506337034.db2.gz HEMYIGNNRKIKML-SJORKVTESA-N -2 3 366.377 2.510 50 0 FFAAHL CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)[N-]c2c(F)cccc2F)o1 ZINC000041750779 506545747 /nfs/dbraw/zinc/54/57/47/506545747.db2.gz XFPYEDJBXTUQLY-UHFFFAOYSA-N -2 3 358.366 2.887 50 0 FFAAHL CCn1cc(S(=O)(=O)[N-]c2cc(OC)ccc2Cl)cc1C(=O)[O-] ZINC000089305637 507828165 /nfs/dbraw/zinc/82/81/65/507828165.db2.gz KZGXGIOPWJXABG-UHFFFAOYSA-N -2 3 358.803 2.669 50 0 FFAAHL Cc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3ccccc3F)c2)n1 ZINC000047328442 570885209 /nfs/dbraw/zinc/88/52/09/570885209.db2.gz WHSDPHUAACGPRD-UHFFFAOYSA-N -2 3 359.382 2.685 50 0 FFAAHL O=C1[N-]C(=O)c2cc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)ccc21 ZINC000001052728 219359371 /nfs/dbraw/zinc/35/93/71/219359371.db2.gz JYYJBKRMCIHZCJ-UHFFFAOYSA-N -2 3 371.201 2.678 50 0 FFAAHL O=c1[n-]c(=S)n(Cc2ccccc2)c([O-])c1[C@@H]1NCCc2ccccc21 ZINC000020410469 220325886 /nfs/dbraw/zinc/32/58/86/220325886.db2.gz SURLPMFTVQEFQQ-QGZVFWFLSA-N -2 3 365.458 2.895 50 0 biogenic FFAAHL CCc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3ccccc3)c2)n1 ZINC000055621135 221072780 /nfs/dbraw/zinc/07/27/80/221072780.db2.gz WOYVTWTWTNMTRM-UHFFFAOYSA-N -2 3 355.419 2.800 50 0 FFAAHL O=C([O-])c1ccccc1CC(=O)Nc1nnc(-c2ccccc2[O-])s1 ZINC000071286587 221340161 /nfs/dbraw/zinc/34/01/61/221340161.db2.gz LIZRMKPGPRVUSP-UHFFFAOYSA-N -2 3 355.375 2.790 50 0 FFAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000096500407 222123079 /nfs/dbraw/zinc/12/30/79/222123079.db2.gz AOJNWZILBPWJHN-DLBZAZTESA-N -2 3 350.353 2.812 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4cc(C)cc(C)c4)c=3c2=O)c1 ZINC000101260722 222266656 /nfs/dbraw/zinc/26/66/56/222266656.db2.gz DIHZGIPQQNGOFB-IRXDYDNUSA-N -2 3 350.378 2.810 50 0 FFAAHL CCCCn1c2ccccc2c([O-])c(C(=O)Nc2ncccc2[O-])c1=O ZINC000002267755 506276994 /nfs/dbraw/zinc/27/69/94/506276994.db2.gz OMVOXANSURAWNS-UHFFFAOYSA-N -2 3 353.378 2.860 50 0 FFAAHL CC(C)n1[n-]c(=O)c2c1[nH]c1nc(=O)sc-1c2-c1ccc(C(=O)[O-])cc1 ZINC000079479119 507966231 /nfs/dbraw/zinc/96/62/31/507966231.db2.gz ZAPLDZIJWCVEND-UHFFFAOYSA-N -2 3 370.390 2.986 50 0 FFAAHL O=c1[n-]c(=S)n(-c2ccc(F)cc2)c([O-])c1[C@H]1NCCc2ccccc21 ZINC000020189361 220318859 /nfs/dbraw/zinc/31/88/59/220318859.db2.gz HKBQOAZUOSFGTQ-INIZCTEOSA-N -2 3 369.421 2.975 50 0 FFAAHL O=C([O-])c1cc2c(c(S(=O)(=O)[N-]c3ccc4c(c3)CCO4)c1)CCC2 ZINC000058381818 221117029 /nfs/dbraw/zinc/11/70/29/221117029.db2.gz QPQBCGMZPGUOSJ-UHFFFAOYSA-N -2 3 359.403 2.609 50 0 FFAAHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2F)cc(C(=O)[O-])c1OC ZINC000045946427 507049915 /nfs/dbraw/zinc/04/99/15/507049915.db2.gz UHQZIRFJPTZYTI-UHFFFAOYSA-N -2 3 369.370 2.650 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4cc(C)cc(C)c4)c=3c2=O)c1 ZINC000023125738 507331784 /nfs/dbraw/zinc/33/17/84/507331784.db2.gz DIHZGIPQQNGOFB-IAGOWNOFSA-N -2 3 350.378 2.810 50 0 FFAAHL COC(=O)c1sc(SCC(=O)[O-])c([N-]C(=O)c2ccccc2)c1N ZINC000027562619 507663941 /nfs/dbraw/zinc/66/39/41/507663941.db2.gz KSVSWVHFUKEKDV-UHFFFAOYSA-N -2 3 366.420 2.546 50 0 FFAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C)c2)cc(C(=O)[O-])c1F ZINC000084090016 571071626 /nfs/dbraw/zinc/07/16/26/571071626.db2.gz RCWRGLRSDJMXKC-UHFFFAOYSA-N -3 3 367.354 2.640 50 0 FFAAHL O=c1[n-]cnc2c1C(c1ccc(Br)cc1)c1c(=O)[n-]cnc1O2 ZINC000009033260 204351905 /nfs/dbraw/zinc/35/19/05/204351905.db2.gz VRKZAOIENFFCEN-UHFFFAOYSA-N -2 3 373.166 2.726 50 0 FFAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000036398789 205016140 /nfs/dbraw/zinc/01/61/40/205016140.db2.gz JPEZFNXFDASFCD-UHFFFAOYSA-N -2 3 368.798 2.797 50 0 FFAAHL Cc1cccc(C)c1[N-]S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 ZINC000057116013 205235880 /nfs/dbraw/zinc/23/58/80/205235880.db2.gz GHGMLZHZHNYCRM-UHFFFAOYSA-N -2 3 363.391 2.574 50 0 FFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCCC[C@@H]2C(F)(F)F)c(F)c1 ZINC000225436589 206117528 /nfs/dbraw/zinc/11/75/28/206117528.db2.gz XFUCACKIMWFIBN-ONGXEEELSA-N -2 3 369.336 2.923 50 0 FFAAHL Cc1c(CC(=O)N[C@@H](C)CCc2ccco2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008765322 206217996 /nfs/dbraw/zinc/21/79/96/206217996.db2.gz VXFONQUXTJKLNW-NSHDSACASA-N -2 3 371.389 2.786 50 0 biogenic FFAAHL Cc1c(CC(=O)NCCCc2ccccc2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008490553 206218429 /nfs/dbraw/zinc/21/84/29/206218429.db2.gz VRXDNQZTJSPNSX-UHFFFAOYSA-N -2 3 367.401 2.804 50 0 biogenic FFAAHL CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)cc1 ZINC000024432907 206408786 /nfs/dbraw/zinc/40/87/86/206408786.db2.gz VYGRBKLSRPQMPH-UHFFFAOYSA-N -2 3 367.354 2.501 50 0 FFAAHL Cc1c(F)cccc1[N-]S(=O)(=O)c1ccc(O)c(CCC(=O)[O-])c1 ZINC000015108529 507020534 /nfs/dbraw/zinc/02/05/34/507020534.db2.gz LKNAGIKWVSQDND-UHFFFAOYSA-N -2 3 353.371 2.658 50 0 FFAAHL Cc1c(F)cccc1NS(=O)(=O)c1ccc([O-])c(CCC(=O)[O-])c1 ZINC000015108529 507020539 /nfs/dbraw/zinc/02/05/39/507020539.db2.gz LKNAGIKWVSQDND-UHFFFAOYSA-N -2 3 353.371 2.658 50 0 FFAAHL CCOC(=O)c1ccccc1NC(=O)c1c([O-])[n-]c2ccccc2c1=O ZINC000018009014 507133690 /nfs/dbraw/zinc/13/36/90/507133690.db2.gz NWJHRCZEFAQBHY-UHFFFAOYSA-N -2 3 352.346 2.663 50 0 FFAAHL Cc1ccc([N-]S(C)(=O)=O)c(C(=O)Nc2ccc([O-])c(Cl)c2)c1 ZINC000095432287 508185206 /nfs/dbraw/zinc/18/52/06/508185206.db2.gz HCHASFDUHRBTGS-UHFFFAOYSA-N -2 3 354.815 2.978 50 0 FFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(OC)c4)c=3c2=O)cc1 ZINC000101260307 508241051 /nfs/dbraw/zinc/24/10/51/508241051.db2.gz WPMHZJKBDGKCQS-SJORKVTESA-N -2 3 350.378 2.755 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000102818827 570839812 /nfs/dbraw/zinc/83/98/12/570839812.db2.gz LZCXMLMRZMLRSJ-ZWKOTPCHSA-N -2 3 362.389 2.682 50 0 FFAAHL COc1ccc(NC(=O)Cc2c(C)c3c([O-])cc([O-])cc3oc2=O)cc1 ZINC000006660342 204260086 /nfs/dbraw/zinc/26/00/86/204260086.db2.gz LHAQILROTQTJKX-UHFFFAOYSA-N -2 3 355.346 2.702 50 0 FFAAHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2cccc3c2CCCC3)cc1 ZINC000032586296 506266121 /nfs/dbraw/zinc/26/61/21/506266121.db2.gz IJPTWFAEIQKGAD-UHFFFAOYSA-N -2 3 361.419 2.830 50 0 FFAAHL Cc1cc(S(=O)(=O)[N-]c2cc(F)ccc2F)ccc1OCC(=O)[O-] ZINC000058394008 205274778 /nfs/dbraw/zinc/27/47/78/205274778.db2.gz ITBMCEIZTAHLGO-UHFFFAOYSA-N -2 3 357.334 2.537 50 0 FFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCCC[C@H]2C(F)(F)F)c(F)c1 ZINC000225436666 206118434 /nfs/dbraw/zinc/11/84/34/206118434.db2.gz XFUCACKIMWFIBN-KOLCDFICSA-N -2 3 369.336 2.923 50 0 FFAAHL Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000012541859 206293580 /nfs/dbraw/zinc/29/35/80/206293580.db2.gz ZLLDCLKFGFQFCQ-UHFFFAOYSA-N -2 3 363.391 2.655 50 0 FFAAHL COc1cc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1OC ZINC000013028989 206299565 /nfs/dbraw/zinc/29/95/65/206299565.db2.gz RKRFXPMPBPSBTE-UHFFFAOYSA-N -2 3 365.407 2.820 50 0 FFAAHL COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1c(F)cccc1F ZINC000014119646 506967323 /nfs/dbraw/zinc/96/73/23/506967323.db2.gz UBZVQRRJSDTVOC-SOFGYWHQSA-N -2 3 369.345 2.872 50 0 FFAAHL COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2OC)cc(OC)c1OC ZINC000014436790 506990179 /nfs/dbraw/zinc/99/01/79/506990179.db2.gz YSXLGTWJLNLXKQ-UHFFFAOYSA-N -2 3 374.345 2.906 50 0 FFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(OC)c4)c=3c2=O)cc1 ZINC000101260305 508241180 /nfs/dbraw/zinc/24/11/80/508241180.db2.gz WPMHZJKBDGKCQS-IRXDYDNUSA-N -2 3 350.378 2.755 50 0 FFAAHL O=C([O-])CSCC(=O)Nc1nc(SCc2ccc(Cl)cc2)n[n-]1 ZINC000004334816 204134756 /nfs/dbraw/zinc/13/47/56/204134756.db2.gz RLSGHWOMAAKAIR-UHFFFAOYSA-N -2 3 372.859 2.507 50 0 FFAAHL O=C([O-])CSCC(=O)Nc1n[n-]c(SCc2ccc(Cl)cc2)n1 ZINC000004334816 204134759 /nfs/dbraw/zinc/13/47/59/204134759.db2.gz RLSGHWOMAAKAIR-UHFFFAOYSA-N -2 3 372.859 2.507 50 0 FFAAHL COc1cc(S(=O)(=O)[N-]c2ccc(F)cc2C)cc(C(=O)[O-])c1OC ZINC000045946238 206080048 /nfs/dbraw/zinc/08/00/48/206080048.db2.gz NKHFEHJCHLWRAA-UHFFFAOYSA-N -2 3 369.370 2.650 50 0 FFAAHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000001157739 506251637 /nfs/dbraw/zinc/25/16/37/506251637.db2.gz DBQCHZNGVFBLJA-UHFFFAOYSA-N -2 3 360.844 2.512 50 0 FFAAHL CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(-c3cccc(C(=O)[O-])c3)o2)S1 ZINC000020895467 507237829 /nfs/dbraw/zinc/23/78/29/507237829.db2.gz URHKYMLMDQGRCF-OAHLLOKOSA-N -2 3 373.390 2.646 50 0 FFAAHL CC(C)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3[O-])CC2)c([O-])c1 ZINC000070008912 507601218 /nfs/dbraw/zinc/60/12/18/507601218.db2.gz QZPYJGYOBONVTQ-UHFFFAOYSA-N -2 3 368.433 2.819 50 0 FFAAHL O=C(NCCc1nc([O-])cc(=O)[n-]1)c1cccc(Oc2ccccc2)c1 ZINC000223330673 509334499 /nfs/dbraw/zinc/33/44/99/509334499.db2.gz JAWMYJAFMLPXSS-UHFFFAOYSA-N -2 3 351.362 2.653 50 0 FFAAHL COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)cc4)c=3c2=O)cc1OC ZINC000102819027 570839923 /nfs/dbraw/zinc/83/99/23/570839923.db2.gz HEMYIGNNRKIKML-IRXDYDNUSA-N -2 3 366.377 2.510 50 0 FFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc2c(cc1Cl)OCO2 ZINC000004540540 204145389 /nfs/dbraw/zinc/14/53/89/204145389.db2.gz SEQUEPXLXLURKI-UHFFFAOYSA-N -2 3 362.773 2.723 50 0 FFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])cc1OC ZINC000071802023 205029567 /nfs/dbraw/zinc/02/95/67/205029567.db2.gz ANBNYGNKRFSFFY-UHFFFAOYSA-N -2 3 369.370 2.650 50 0 FFAAHL CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2)n1 ZINC000055149702 205208463 /nfs/dbraw/zinc/20/84/63/205208463.db2.gz CTUCCGRJKBUESQ-CVEARBPZSA-N -2 3 367.405 2.605 50 0 FFAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(C(=O)[O-])c2)cc1 ZINC000033253669 506350548 /nfs/dbraw/zinc/35/05/48/506350548.db2.gz HSMLJQPSHMFVIN-UHFFFAOYSA-N -2 3 364.423 2.650 50 0 FFAAHL CCn1c(C)nc2cc([N-]S(=O)(=O)c3ccccc3)cc(C(=O)[O-])c21 ZINC000299791213 511682813 /nfs/dbraw/zinc/68/28/13/511682813.db2.gz DHBWMJOVZPNIIV-UHFFFAOYSA-N -2 3 359.407 2.864 50 0 FFAAHL CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)cc4)c(=O)c2=3)cc1 ZINC000102820440 570839802 /nfs/dbraw/zinc/83/98/02/570839802.db2.gz RNPJXVASVLJZKQ-DLBZAZTESA-N -2 3 350.378 2.892 50 0 FFAAHL O=S(=O)([N-]c1cccc(-c2nnn[n-]2)c1)c1ccc(C(F)(F)F)cc1 ZINC000007709256 204304998 /nfs/dbraw/zinc/30/49/98/204304998.db2.gz CLXKOPFVQPMSKY-UHFFFAOYSA-N -2 3 369.328 2.686 50 0 FFAAHL O=S(=O)([N-]c1cccc(-c2nn[n-]n2)c1)c1ccc(C(F)(F)F)cc1 ZINC000007709256 204305001 /nfs/dbraw/zinc/30/50/01/204305001.db2.gz CLXKOPFVQPMSKY-UHFFFAOYSA-N -2 3 369.328 2.686 50 0 FFAAHL Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000012541599 206294323 /nfs/dbraw/zinc/29/43/23/206294323.db2.gz OEMAFCRWSYROAP-UHFFFAOYSA-N -3 3 363.391 2.511 50 0 FFAAHL CCCCc1c([O-])nc(SCC(=O)Nc2ccccc2OC)[n-]c1=O ZINC000017198133 507118674 /nfs/dbraw/zinc/11/86/74/507118674.db2.gz CYKAJFMFWXVZSD-UHFFFAOYSA-N -2 3 363.439 2.558 50 0 FFAAHL O=c1[n-]c(=S)n(-c2cccc(F)c2)c([O-])c1[C@@H]1NCCc2ccccc21 ZINC000020135089 507212249 /nfs/dbraw/zinc/21/22/49/507212249.db2.gz CJBRPYOLBJCVML-MRXNPFEDSA-N -2 3 369.421 2.975 50 0 FFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1OC ZINC000026527717 507593960 /nfs/dbraw/zinc/59/39/60/507593960.db2.gz UEVPUHZZHBBIJD-UHFFFAOYSA-N -2 3 351.380 2.511 50 0 FFAAHL Cc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2cc([O-])cc([O-])c12 ZINC000005345732 204204889 /nfs/dbraw/zinc/20/48/89/204204889.db2.gz OKRMZOXFQZJWQS-UHFFFAOYSA-N -2 3 371.364 2.553 50 0 FFAAHL CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])c2)n1 ZINC000055149706 205208741 /nfs/dbraw/zinc/20/87/41/205208741.db2.gz CTUCCGRJKBUESQ-HZPDHXFCSA-N -2 3 367.405 2.605 50 0 FFAAHL COc1cc(-c2coc3cc([O-])c(OC)c([O-])c3c2=O)cc(O)c1OC ZINC000005732527 206197853 /nfs/dbraw/zinc/19/78/53/206197853.db2.gz TUGWPJJTQNLKCL-UHFFFAOYSA-N -2 3 360.318 2.603 50 0 biogenic,in-vitro FFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]Cc2ccncc2)c(Cl)cc1Cl ZINC000007718857 206244472 /nfs/dbraw/zinc/24/44/72/206244472.db2.gz ZALCWAZAJVTWNM-UHFFFAOYSA-N -2 3 361.206 2.565 50 0 FFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C)c2)cc1OC ZINC000066290436 506470509 /nfs/dbraw/zinc/47/05/09/506470509.db2.gz CGHFVUNDDADGNJ-UHFFFAOYSA-N -2 3 351.380 2.511 50 0 FFAAHL Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)ccc1OCC(=O)[O-] ZINC000058428695 507418752 /nfs/dbraw/zinc/41/87/52/507418752.db2.gz UTGJLVNXANGPGJ-UHFFFAOYSA-N -2 3 361.419 2.748 50 0 FFAAHL CC(C)c1nnc([N-]C(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)s1 ZINC000030601107 507811155 /nfs/dbraw/zinc/81/11/55/507811155.db2.gz RGWAVJXMXYQZQS-UHFFFAOYSA-N -2 3 372.472 2.584 50 0 FFAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)[O-] ZINC000009095686 204354831 /nfs/dbraw/zinc/35/48/31/204354831.db2.gz DXTLEXPWPDUCLN-UHFFFAOYSA-N -2 3 355.799 2.913 50 0 FFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)[O-])c2)cc1Cl ZINC000047949057 206080702 /nfs/dbraw/zinc/08/07/02/206080702.db2.gz LDOAFAXBMSCAOJ-UHFFFAOYSA-N -2 3 371.798 2.856 50 0 FFAAHL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000013358830 206301480 /nfs/dbraw/zinc/30/14/80/206301480.db2.gz MQMPNDJMSQQURB-UHFFFAOYSA-N -2 3 359.762 2.987 50 0 FFAAHL CC1=CC(C)(C)N(C(=O)CSc2nc([O-])cc(=O)[n-]2)c2ccccc21 ZINC000095115662 132206584 /nfs/dbraw/zinc/20/65/84/132206584.db2.gz UWBHYKWNJWETJN-UHFFFAOYSA-N -2 3 357.435 2.796 50 0 FFAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2F)ccc1OCC(=O)[O-] ZINC000058368596 507409538 /nfs/dbraw/zinc/40/95/38/507409538.db2.gz JCBDNEXMHMNZTH-UHFFFAOYSA-N -2 3 357.334 2.537 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)c(Cl)c4)c=3c2=O)c1 ZINC000101260701 508241134 /nfs/dbraw/zinc/24/11/34/508241134.db2.gz UTHWXDAQUBYHEW-GJZGRUSLSA-N -2 3 374.759 2.986 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000102818830 570839841 /nfs/dbraw/zinc/83/98/41/570839841.db2.gz LZCXMLMRZMLRSJ-QZTJIDSGSA-N -2 3 362.389 2.682 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(F)c4)c=3c2=O)c1 ZINC000101261252 209223061 /nfs/dbraw/zinc/22/30/61/209223061.db2.gz IYJZKTTYPQKFPS-HOTGVXAUSA-N -2 3 354.341 2.641 50 0 FFAAHL O=C(CSc1nc2c(c(=O)[n-]1)CCCC2)Nc1cc(Cl)ccc1[O-] ZINC000011903565 207326838 /nfs/dbraw/zinc/32/68/38/207326838.db2.gz YZZSFBULKQZHLT-UHFFFAOYSA-N -2 3 365.842 2.739 50 0 FFAAHL Nc1nc([O-])c(CCC[C@@H](C(=O)[O-])c2cccc3ccccc32)c(=O)[n-]1 ZINC000039438677 208211795 /nfs/dbraw/zinc/21/17/95/208211795.db2.gz OAAWMZINEDCHGN-CQSZACIVSA-N -3 3 353.378 2.814 50 0 FFAAHL Nc1nc([O-])c(CCC[C@@H](C(=O)[O-])c2cccc3ccccc32)c(=O)[nH]1 ZINC000039438677 208211801 /nfs/dbraw/zinc/21/18/01/208211801.db2.gz OAAWMZINEDCHGN-CQSZACIVSA-N -2 3 353.378 2.814 50 0 FFAAHL O=C([O-])[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000003887425 506351491 /nfs/dbraw/zinc/35/14/91/506351491.db2.gz QNWDZDYRTQIGQP-CYBMUJFWSA-N -2 3 374.245 2.968 50 0 FFAAHL Cc1[n-][nH]c(=O)c1C(c1ccc(Br)o1)c1c(C)[n-][nH]c1=O ZINC000019907796 507205388 /nfs/dbraw/zinc/20/53/88/507205388.db2.gz PBTFAEVVICJRIB-UHFFFAOYSA-N -2 3 353.176 2.697 50 0 FFAAHL CCN(c1cccc(F)c1)S(=O)(=O)c1cc(C)cc(C(=O)[O-])c1[O-] ZINC000058391745 507411584 /nfs/dbraw/zinc/41/15/84/507411584.db2.gz UTOXTGMUDYYUSI-UHFFFAOYSA-N -2 3 353.371 2.753 50 0 FFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)c(F)c4)c(=O)c2=3)cc1F ZINC000102819268 209242793 /nfs/dbraw/zinc/24/27/93/209242793.db2.gz QYTDNLBQOBEJTR-LSDHHAIUSA-N -2 3 360.295 2.910 50 0 FFAAHL Cc1c(CC(=O)N[C@H](C)CCc2ccco2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008765323 506667999 /nfs/dbraw/zinc/66/79/99/506667999.db2.gz VXFONQUXTJKLNW-LLVKDONJSA-N -2 3 371.389 2.786 50 0 biogenic FFAAHL Cc1ccc([O-])c(C(=O)N2CCc3c(nc(-c4ccccc4)[n-]c3=O)C2)c1 ZINC000071759711 507712187 /nfs/dbraw/zinc/71/21/87/507712187.db2.gz XHAFTDYLEFERSJ-UHFFFAOYSA-N -2 3 361.401 2.649 50 0 FFAAHL CC(C)=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccccc2-c2nnn[n-]2)C1 ZINC000091364738 507982363 /nfs/dbraw/zinc/98/23/63/507982363.db2.gz CNTMNZBQNKWKNI-LJQANCHMSA-N -2 3 369.425 2.530 50 0 FFAAHL CC(C)=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccccc2-c2nn[n-]n2)C1 ZINC000091364738 507982366 /nfs/dbraw/zinc/98/23/66/507982366.db2.gz CNTMNZBQNKWKNI-LJQANCHMSA-N -2 3 369.425 2.530 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4cccc(Cl)c4)c=3c2=O)c1 ZINC000102818220 209241826 /nfs/dbraw/zinc/24/18/26/209241826.db2.gz WSKUWHKKNDAKHO-CABCVRRESA-N -2 3 356.769 2.846 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c2=3)c1 ZINC000102820655 209242541 /nfs/dbraw/zinc/24/25/41/209242541.db2.gz GLQNSHWKFXFICN-DLBZAZTESA-N -2 3 350.378 2.810 50 0 FFAAHL Cc1ccc([N-]S(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)c(C)c1 ZINC000057115549 507174677 /nfs/dbraw/zinc/17/46/77/507174677.db2.gz QXHKQIQBPGHPMM-UHFFFAOYSA-N -2 3 363.391 2.574 50 0 FFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)cc1OC ZINC000026529512 507596340 /nfs/dbraw/zinc/59/63/40/507596340.db2.gz REVRGVZWJYEIFP-UHFFFAOYSA-N -2 3 365.407 2.820 50 0 FFAAHL COc1cc(OC)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)cc4)c=3c2=O)c1 ZINC000101260849 209222861 /nfs/dbraw/zinc/22/28/61/209222861.db2.gz BNHGYFLQPZBBCY-DLBZAZTESA-N -2 3 366.377 2.510 50 0 FFAAHL CCOC(=O)[N-]C(=S)Nc1ccccc1[N-]C(=S)NC(=O)OCC ZINC000005316700 207092902 /nfs/dbraw/zinc/09/29/02/207092902.db2.gz YFNCATAIYKQPOO-UHFFFAOYSA-N -2 3 370.456 2.572 50 0 in-man FFAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(C)c2)cc1 ZINC000007361963 207194438 /nfs/dbraw/zinc/19/44/38/207194438.db2.gz DDKBTVXWHXITNZ-UHFFFAOYSA-N -2 3 365.407 2.658 50 0 FFAAHL Cc1cc(C(=O)[O-])c([O-])c(S(=O)(=O)N(C)c2c(F)cccc2F)c1 ZINC000058377399 208583090 /nfs/dbraw/zinc/58/30/90/208583090.db2.gz CPNHLMQPLKVKEP-UHFFFAOYSA-N -2 3 357.334 2.502 50 0 FFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1OC ZINC000014097358 506966520 /nfs/dbraw/zinc/96/65/20/506966520.db2.gz QKAFIXPRFOHWMT-UHFFFAOYSA-N -2 3 351.380 2.511 50 0 FFAAHL O=c1[n-]c(=S)n(C2CC2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000020411350 507220861 /nfs/dbraw/zinc/22/08/61/507220861.db2.gz JIPSEVCVNOHSNQ-OAHLLOKOSA-N -2 3 354.435 2.663 50 0 biogenic FFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(C)c2)c(F)c1 ZINC000063476338 507734877 /nfs/dbraw/zinc/73/48/77/507734877.db2.gz AWVRGOHRWCKOJH-UHFFFAOYSA-N -2 3 353.371 2.707 50 0 FFAAHL COCc1cc(=O)c([O-])c([C@@H](CC(=O)OC)c2ccc([O-])c(Cl)c2)o1 ZINC000096115999 508206795 /nfs/dbraw/zinc/20/67/95/508206795.db2.gz CGUDACBZWHDLAA-NSHDSACASA-N -2 3 368.769 2.546 50 0 biogenic FFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(-n3cccc3)c2)cc1C(=O)[O-] ZINC000170624753 509683068 /nfs/dbraw/zinc/68/30/68/509683068.db2.gz JNXHKFLHMUKHEZ-UHFFFAOYSA-N -2 3 372.402 2.985 50 0 FFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)c(F)c2)cc1 ZINC000048382875 209332015 /nfs/dbraw/zinc/33/20/15/209332015.db2.gz QEFIFEDQVWOSBE-UHFFFAOYSA-N -2 3 364.398 2.925 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000102818829 209242807 /nfs/dbraw/zinc/24/28/07/209242807.db2.gz LZCXMLMRZMLRSJ-ROUUACIJSA-N -2 3 362.389 2.682 50 0 FFAAHL CCCCn1c([O-])c([C@@H]2c3ccccc3CCN2C(C)=O)c(=O)[n-]c1=S ZINC000101009133 209220684 /nfs/dbraw/zinc/22/06/84/209220684.db2.gz JJEKPADKTMZJJQ-INIZCTEOSA-N -2 3 373.478 2.906 50 0 FFAAHL O=c1c2[n-][n-]n(-c3cccc(F)c3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000096500400 209152888 /nfs/dbraw/zinc/15/28/88/209152888.db2.gz KWFFTOLQYSTKOC-DLBZAZTESA-N -2 3 350.353 2.812 50 0 FFAAHL O=c1[n-]c(=S)[nH]c([O-])c1[C@H]1c2ccccc2Oc2[nH]c(=S)[n-]c(=O)c21 ZINC000017246388 507118558 /nfs/dbraw/zinc/11/85/58/507118558.db2.gz ADQXQWAHYSOCCX-SSDOTTSWSA-N -3 3 374.403 2.582 50 0 FFAAHL COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)cc4)c=3c2=O)cc1OC ZINC000102819029 209242236 /nfs/dbraw/zinc/24/22/36/209242236.db2.gz HEMYIGNNRKIKML-IAGOWNOFSA-N -2 3 366.377 2.510 50 0 FFAAHL O=C([O-])[C@H](Cc1ccc(F)cc1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000004718039 207041291 /nfs/dbraw/zinc/04/12/91/207041291.db2.gz CJPHWVSMONIVLR-JTQLQIEISA-N -2 3 363.819 2.515 50 0 FFAAHL CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000012532487 207387642 /nfs/dbraw/zinc/38/76/42/207387642.db2.gz DTTJJTQQWMEGRX-UHFFFAOYSA-N -2 3 350.396 2.550 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c2=3)c1 ZINC000033274053 208081138 /nfs/dbraw/zinc/08/11/38/208081138.db2.gz GLQNSHWKFXFICN-IAGOWNOFSA-N -2 3 350.378 2.810 50 0 FFAAHL CCCCn1c([O-])c(C2=NN[C@H](c3ccccc3OC)C2)c(=O)[n-]c1=S ZINC000015834798 507063224 /nfs/dbraw/zinc/06/32/24/507063224.db2.gz BCFUEFMBHPGZGP-LBPRGKRZSA-N -2 3 374.466 2.859 50 0 FFAAHL O=c1[n-]c(=S)[nH]c([O-])c1[C@@H]1c2ccccc2Oc2[nH]c(=S)[n-]c(=O)c21 ZINC000017246384 507119418 /nfs/dbraw/zinc/11/94/18/507119418.db2.gz ADQXQWAHYSOCCX-ZETCQYMHSA-N -3 3 374.403 2.582 50 0 FFAAHL CCCCn1c([O-])c(C2=NN[C@H](c3ccc(OC)cc3)C2)c(=O)[n-]c1=S ZINC000101763461 508256618 /nfs/dbraw/zinc/25/66/18/508256618.db2.gz GGRURZNAGAYFSP-ZDUSSCGKSA-N -2 3 374.466 2.859 50 0 FFAAHL Cc1ncc2c(c1O)[C@H](c1c(=O)[n-]c(=S)n(-c3ccccc3)c1[O-])OC2 ZINC000002329620 506277457 /nfs/dbraw/zinc/27/74/57/506277457.db2.gz MGVNYDWXJFJXRZ-OAHLLOKOSA-N -2 3 369.402 2.629 50 0 FFAAHL Cc1ncc2c(c1[O-])[C@H](c1c(=O)[n-]c(=S)n(-c3ccccc3)c1[O-])OC2 ZINC000002329620 506277458 /nfs/dbraw/zinc/27/74/58/506277458.db2.gz MGVNYDWXJFJXRZ-OAHLLOKOSA-N -3 3 369.402 2.629 50 0 FFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1OC ZINC000026536731 507596588 /nfs/dbraw/zinc/59/65/88/507596588.db2.gz UBFWRNGPDXUXMS-UHFFFAOYSA-N -2 3 365.407 2.820 50 0 FFAAHL COc1ccc(Cl)cc1[N-]N=C(C#N)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000254843094 509910247 /nfs/dbraw/zinc/91/02/47/509910247.db2.gz YANWWKONPMFHPL-UHFFFAOYSA-N -2 3 372.768 2.977 50 0 FFAAHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccc(CC(=O)NC(C)C)cc2)c1 ZINC000057117531 507174796 /nfs/dbraw/zinc/17/47/96/507174796.db2.gz DXBDZIHCACDCHE-UHFFFAOYSA-N -2 3 362.451 2.569 50 0 FFAAHL COC(=O)N(C)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2[O-])cc1 ZINC000057125399 507178886 /nfs/dbraw/zinc/17/88/86/507178886.db2.gz LGLQUYCKJROGCI-UHFFFAOYSA-N -2 3 350.396 2.704 50 0 FFAAHL O=C([O-])Cc1ccc(S(=O)(=O)[N-][C@H]2CCC[C@H](C(F)(F)F)C2)s1 ZINC000238107214 509821642 /nfs/dbraw/zinc/82/16/42/509821642.db2.gz OOAUEXNPNNEZFV-IUCAKERBSA-N -2 3 371.402 2.775 50 0 FFAAHL CC(C)(C)OC(=O)N[C@@H](Cc1ccc([O-])c(Br)c1)C(=O)[O-] ZINC000044295596 727985146 /nfs/dbraw/zinc/98/51/46/727985146.db2.gz SQOXBCRLNHVHGU-JTQLQIEISA-N -2 3 360.204 2.675 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(C)c4)c=3c2=O)c1 ZINC000102819712 222308554 /nfs/dbraw/zinc/30/85/54/222308554.db2.gz BJJHOKUVWRUEGK-IAGOWNOFSA-N -2 3 350.378 2.810 50 0 FFAAHL CCc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3cccc(F)c3)c2)n1 ZINC000055621150 506801732 /nfs/dbraw/zinc/80/17/32/506801732.db2.gz BWGYBJJOYPLUOF-UHFFFAOYSA-N -2 3 373.409 2.939 50 0 FFAAHL CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2cc3c(cccc3F)s2)s1 ZINC000047293355 507304187 /nfs/dbraw/zinc/30/41/87/507304187.db2.gz DAALIQJFAWAKNV-UHFFFAOYSA-N -2 3 372.428 2.516 50 0 FFAAHL O=C([O-])Cc1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@@H](C(F)(F)F)C2)s1 ZINC000238107120 509821583 /nfs/dbraw/zinc/82/15/83/509821583.db2.gz OOAUEXNPNNEZFV-RKDXNWHRSA-N -2 3 371.402 2.775 50 0 FFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])cc1C ZINC000058380547 212008282 /nfs/dbraw/zinc/00/82/82/212008282.db2.gz VLNLNKGOMKDIGW-UHFFFAOYSA-N -2 3 353.371 2.950 50 0 FFAAHL CCN(CC)[C@@H](c1cccc(OC)c1OC)c1c([O-])[nH]c(=S)[n-]c1=O ZINC000020156092 211269915 /nfs/dbraw/zinc/26/99/15/211269915.db2.gz DPKPLPVHDDAKHC-ZDUSSCGKSA-N -2 3 365.455 2.999 50 0 FFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(OC)c4)c=3c2=O)cc1 ZINC000101260310 222266260 /nfs/dbraw/zinc/26/62/60/222266260.db2.gz WPMHZJKBDGKCQS-IAGOWNOFSA-N -2 3 350.378 2.755 50 0 FFAAHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)cc(C(=O)[O-])c1OC ZINC000045946763 507049987 /nfs/dbraw/zinc/04/99/87/507049987.db2.gz JISBJXJEEMIMDV-UHFFFAOYSA-N -2 3 351.380 2.511 50 0 FFAAHL O=C([O-])CCCOc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1F ZINC000095464207 508187266 /nfs/dbraw/zinc/18/72/66/508187266.db2.gz AYRLLRDGSPSKDH-UHFFFAOYSA-N -2 3 369.370 2.576 50 0 FFAAHL CC[C@@]1(C(=O)[O-])CCCN(Cc2cc(Cl)ccc2OCC(=O)[O-])C1 ZINC000215421723 509247660 /nfs/dbraw/zinc/24/76/60/509247660.db2.gz GDGPHOBRLKLWFS-QGZVFWFLSA-N -2 3 355.818 2.880 50 0 FFAAHL Cc1oc(C)c(S(=O)(=O)[N-]C[C@@H]2CCCCC2(F)F)c1C(=O)[O-] ZINC000389853119 512903508 /nfs/dbraw/zinc/90/35/08/512903508.db2.gz VIPRDNBGFIYPHG-JTQLQIEISA-N -2 3 351.371 2.698 50 0 FFAAHL COc1cc(Cl)c([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1OC ZINC000012970219 220047898 /nfs/dbraw/zinc/04/78/98/220047898.db2.gz SBLKQQNCDSDXTO-UHFFFAOYSA-N -2 3 371.798 2.856 50 0 FFAAHL COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)cc4)c=3c2=O)cc1OC ZINC000102819026 222309439 /nfs/dbraw/zinc/30/94/39/222309439.db2.gz HEMYIGNNRKIKML-DLBZAZTESA-N -2 3 366.377 2.510 50 0 FFAAHL CCOC(=O)[C@@]([N-]C(=O)CC)([N-]c1ccc(F)c(F)c1F)C(F)(F)F ZINC000003118484 506311671 /nfs/dbraw/zinc/31/16/71/506311671.db2.gz HJKZAEBOGGKFRL-ZDUSSCGKSA-N -2 3 372.265 2.864 50 0 FFAAHL CN(C)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-] ZINC000032962257 506318018 /nfs/dbraw/zinc/31/80/18/506318018.db2.gz CZHQCFWFEXSMOJ-UHFFFAOYSA-N -2 3 356.350 2.530 50 0 FFAAHL CS(=O)(=O)[N-]c1ccccc1NC(=O)CCc1ccc([O-])c(Cl)c1 ZINC000096004286 508202462 /nfs/dbraw/zinc/20/24/62/508202462.db2.gz WEYDJXVKSQUETA-UHFFFAOYSA-N -2 3 368.842 2.988 50 0 FFAAHL O=C([O-])Cc1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@H](C(F)(F)F)C2)s1 ZINC000238107140 509821555 /nfs/dbraw/zinc/82/15/55/509821555.db2.gz OOAUEXNPNNEZFV-DTWKUNHWSA-N -2 3 371.402 2.775 50 0 FFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)[O-])c2)cc1C ZINC000055688707 221073657 /nfs/dbraw/zinc/07/36/57/221073657.db2.gz TWNNGPLYJVDOKV-UHFFFAOYSA-N -2 3 351.380 2.511 50 0 FFAAHL CCc1ccc([N-]S(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cc1 ZINC000071824014 221380665 /nfs/dbraw/zinc/38/06/65/221380665.db2.gz QYLOUGGRPXXWFH-UHFFFAOYSA-N -2 3 363.391 2.519 50 0 FFAAHL C[C@@H]1CCc2cc(F)cc3c([O-])c(C(=O)Nc4ncccc4[O-])c(=O)n1c23 ZINC000100663048 222248695 /nfs/dbraw/zinc/24/86/95/222248695.db2.gz VJTRPQFKKYYOEQ-SECBINFHSA-N -2 3 369.352 2.706 50 0 FFAAHL CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2)n1 ZINC000055149704 506686839 /nfs/dbraw/zinc/68/68/39/506686839.db2.gz CTUCCGRJKBUESQ-HOTGVXAUSA-N -2 3 367.405 2.605 50 0 FFAAHL COc1cc(/C=C2\C(=O)[N-]C(=O)c3ccccc32)cc(Br)c1[O-] ZINC000012602197 506884689 /nfs/dbraw/zinc/88/46/89/506884689.db2.gz BIVYMFUZQUBFJG-SDQBBNPISA-N -2 3 374.190 2.974 50 0 FFAAHL Cc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000001833557 210373540 /nfs/dbraw/zinc/37/35/40/210373540.db2.gz DNUFZRMOQOOXQF-RUDMXATFSA-N -3 3 361.375 2.592 50 0 FFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1OC ZINC000013348971 220064471 /nfs/dbraw/zinc/06/44/71/220064471.db2.gz XSEMNBQOHCNIPF-UHFFFAOYSA-N -2 3 351.380 2.511 50 0 FFAAHL O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1[C@@H]1NCCc2ccccc21 ZINC000020132033 211269020 /nfs/dbraw/zinc/26/90/20/211269020.db2.gz WXWLERQAQZQEPM-MRXNPFEDSA-N -2 3 351.431 2.836 50 0 FFAAHL COc1cc(OC)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)cc4)c=3c2=O)c1 ZINC000101260852 222266112 /nfs/dbraw/zinc/26/61/12/222266112.db2.gz BNHGYFLQPZBBCY-IRXDYDNUSA-N -2 3 366.377 2.510 50 0 FFAAHL O=C([O-])[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000003887424 506351688 /nfs/dbraw/zinc/35/16/88/506351688.db2.gz QNWDZDYRTQIGQP-ZDUSSCGKSA-N -2 3 374.245 2.968 50 0 FFAAHL CCOC(=O)c1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000005817617 506458161 /nfs/dbraw/zinc/45/81/61/506458161.db2.gz ZAXWKDAHDKJDEK-UHFFFAOYSA-N -2 3 352.346 2.663 50 0 FFAAHL COc1ccc(C(=O)N2C[C@@H](c3ccccc3C)[C@H](C(=O)[O-])C2)c([O-])c1 ZINC000091664630 508000357 /nfs/dbraw/zinc/00/03/57/508000357.db2.gz AKDPENXBHZIEHN-DLBZAZTESA-N -2 3 355.390 2.650 50 0 FFAAHL COC(=O)c1[n-]c(=NC(=O)c2cc(-c3ccco3)n[n-]2)sc1C(C)C ZINC000095474214 508188507 /nfs/dbraw/zinc/18/85/07/508188507.db2.gz UPFPOYNWDWBHLV-UHFFFAOYSA-N -2 3 360.395 3.289 50 0 FFAAHL COC(=O)c1[n-]c(=NC(=O)c2cc(-c3ccco3)[n-]n2)sc1C(C)C ZINC000095474214 508188509 /nfs/dbraw/zinc/18/85/09/508188509.db2.gz UPFPOYNWDWBHLV-UHFFFAOYSA-N -2 3 360.395 3.289 50 0 FFAAHL COc1cc(C)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1OC ZINC000013349558 220064619 /nfs/dbraw/zinc/06/46/19/220064619.db2.gz MTCGYYNUFIIFLU-UHFFFAOYSA-N -2 3 365.407 2.820 50 0 FFAAHL O=C([O-])c1cc2c(c(S(=O)(=O)[N-]c3cc(F)ccc3F)c1)CCC2 ZINC000055555048 506775246 /nfs/dbraw/zinc/77/52/46/506775246.db2.gz FKBQIROBBKNDBQ-UHFFFAOYSA-N -2 3 353.346 2.953 50 0 FFAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(CC(=O)[O-])c2)cc1 ZINC000095459929 508186983 /nfs/dbraw/zinc/18/69/83/508186983.db2.gz SJMKOLADSUYGBA-UHFFFAOYSA-N -2 3 365.407 2.522 50 0 FFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]Cc2ccccn2)c(Cl)cc1Cl ZINC000006275203 506474485 /nfs/dbraw/zinc/47/44/85/506474485.db2.gz XHSGHQFUUHUXGG-UHFFFAOYSA-N -2 3 361.206 2.565 50 0 FFAAHL CCc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3ccccc3F)c2)n1 ZINC000055621159 506802491 /nfs/dbraw/zinc/80/24/91/506802491.db2.gz NLAMUWRXMAVQBZ-UHFFFAOYSA-N -2 3 373.409 2.939 50 0 FFAAHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2F)cc1 ZINC000047906725 507412033 /nfs/dbraw/zinc/41/20/33/507412033.db2.gz SGCZUDVYPZJIGR-UHFFFAOYSA-N -2 3 359.762 2.743 50 0 FFAAHL Cc1ccc([N-]S(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cc1C ZINC000057115556 221084001 /nfs/dbraw/zinc/08/40/01/221084001.db2.gz VDWJYZIHNQAJFI-UHFFFAOYSA-N -2 3 363.391 2.574 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(F)c4)c(=O)c2=3)c1 ZINC000101260617 222266692 /nfs/dbraw/zinc/26/66/92/222266692.db2.gz LMNCCYMUKZPAQS-HZPDHXFCSA-N -2 3 354.341 2.641 50 0 FFAAHL CCc1c([O-])nc(SCC(=O)Nc2cccc3ccccc32)[n-]c1=O ZINC000004400600 506374292 /nfs/dbraw/zinc/37/42/92/506374292.db2.gz GHBPBKDCCYAWMN-UHFFFAOYSA-N -2 3 355.419 2.550 50 0 FFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1O ZINC000005516161 506446301 /nfs/dbraw/zinc/44/63/01/506446301.db2.gz RQJVYSSZBCFGDE-UHFFFAOYSA-N -2 3 372.196 2.654 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(F)c4)c=3c2=O)c1 ZINC000023125916 507332237 /nfs/dbraw/zinc/33/22/37/507332237.db2.gz IYJZKTTYPQKFPS-HZPDHXFCSA-N -2 3 354.341 2.641 50 0 FFAAHL COc1cc(NC(=O)c2cc(Cl)ccc2[O-])ccc1[N-]S(C)(=O)=O ZINC000040087334 506464904 /nfs/dbraw/zinc/46/49/04/506464904.db2.gz HYYXJQKNOAYXCE-UHFFFAOYSA-N -2 3 370.814 2.678 50 0 FFAAHL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c(Cl)c1 ZINC000065833727 221237229 /nfs/dbraw/zinc/23/72/29/221237229.db2.gz MOPPAWUMHIBAJY-UHFFFAOYSA-N -2 3 371.798 2.856 50 0 FFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)[O-])cc2)c(C)c1 ZINC000004662697 506386545 /nfs/dbraw/zinc/38/65/45/506386545.db2.gz HIALGPJMAPWDIS-MDZDMXLPSA-N -2 3 374.418 2.684 50 0 FFAAHL CCc1c([O-])nc(SCC(=O)Nc2cccc3ccccc32)[n-]c1=O ZINC000008573204 506658800 /nfs/dbraw/zinc/65/88/00/506658800.db2.gz IKKLIBLPRCYADF-UHFFFAOYSA-N -2 3 355.419 2.922 50 0 FFAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(Cn3cccn3)c2)cc1C(=O)[O-] ZINC000031722515 507821254 /nfs/dbraw/zinc/82/12/54/507821254.db2.gz QDAFQDUCQSFICN-UHFFFAOYSA-N -2 3 371.418 2.739 50 0 FFAAHL COc1cccc([C@@H]2CN(C(=O)c3ccc(C)cc3[O-])C[C@H]2C(=O)[O-])c1 ZINC000091620043 507996542 /nfs/dbraw/zinc/99/65/42/507996542.db2.gz JFKYSHCHQJXVJO-DLBZAZTESA-N -2 3 355.390 2.650 50 0 FFAAHL COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)[O-])cc2)cc(OC)c1[O-] ZINC000096663356 1012257277 /nfs/dbraw/zinc/25/72/77/1012257277.db2.gz TYMUEBZUJAOSEA-QPEQYQDCSA-N -2 3 368.345 2.653 50 0 FFAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)N(c1ccccc1)c1ccccc1 ZINC000018042568 220221255 /nfs/dbraw/zinc/22/12/55/220221255.db2.gz JYVALTAMHSZGRR-UHFFFAOYSA-N -2 3 353.403 2.933 50 0 FFAAHL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2F)cc1 ZINC000034887436 506372009 /nfs/dbraw/zinc/37/20/09/506372009.db2.gz UDCNIQRLIRBKIY-UHFFFAOYSA-N -2 3 359.325 2.922 50 0 FFAAHL CCOc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OC ZINC000006389443 506480510 /nfs/dbraw/zinc/48/05/10/506480510.db2.gz MFRHFEWSEQENDR-UHFFFAOYSA-N -2 3 358.398 2.748 50 0 FFAAHL CC[C@@H](C)c1c([O-])nc(SCC(=O)Nc2ccccc2OC)[n-]c1=O ZINC000009310870 506689537 /nfs/dbraw/zinc/68/95/37/506689537.db2.gz QVUNEIQCRABDCI-SNVBAGLBSA-N -2 3 363.439 2.728 50 0 FFAAHL CCc1c([O-])nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)[n-]c1=O ZINC000010059011 506724998 /nfs/dbraw/zinc/72/49/98/506724998.db2.gz KXZBSEOXKDHADM-MRVPVSSYSA-N -2 3 353.831 2.811 50 0 FFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2c(F)cccc2-n2cccn2)cc1 ZINC000075606917 508120991 /nfs/dbraw/zinc/12/09/91/508120991.db2.gz WZJUPYXCXFSDBQ-UHFFFAOYSA-N -2 3 361.354 2.510 50 0 FFAAHL CC(C)(C)OC(=O)N[C@H](Cc1ccc([O-])c(Br)c1)C(=O)[O-] ZINC000044295600 727985108 /nfs/dbraw/zinc/98/51/08/727985108.db2.gz SQOXBCRLNHVHGU-SNVBAGLBSA-N -2 3 360.204 2.675 50 0 FFAAHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccc(Cn3ccccc3=O)cc2)c1 ZINC000057118761 221083638 /nfs/dbraw/zinc/08/36/38/221083638.db2.gz KEBNDFRCMCTQMV-UHFFFAOYSA-N -2 3 370.430 2.711 50 0 FFAAHL CCN(CC)[C@H](c1cccc(OC)c1OC)c1c([O-])[nH]c(=S)[n-]c1=O ZINC000020156094 263379191 /nfs/dbraw/zinc/37/91/91/263379191.db2.gz DPKPLPVHDDAKHC-CYBMUJFWSA-N -2 3 365.455 2.999 50 0 FFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(SC)c2)cc1C(=O)[O-] ZINC000047949046 263406416 /nfs/dbraw/zinc/40/64/16/263406416.db2.gz AZRXUBMHUZDBLG-UHFFFAOYSA-N -2 3 353.421 2.916 50 0 FFAAHL Cc1ccc([N-]S(=O)(=O)c2cc3cccc4c3c(c2)C(=O)[N-]C4=O)cc1 ZINC000002696813 506288246 /nfs/dbraw/zinc/28/82/46/506288246.db2.gz ILZKHRWPBURAKV-UHFFFAOYSA-N -2 3 366.398 2.833 50 0 FFAAHL O=C([O-])COc1ccc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)c([O-])c1 ZINC000003983845 506353837 /nfs/dbraw/zinc/35/38/37/506353837.db2.gz ZJCQUSSUZDADTR-UHFFFAOYSA-N -2 3 368.345 2.684 50 0 biogenic FFAAHL Cc1oc(C)c(S(=O)(=O)[N-][C@H]2CCC[C@@H](C(F)(F)F)C2)c1C(=O)[O-] ZINC000237647206 509701829 /nfs/dbraw/zinc/70/18/29/509701829.db2.gz LSGMSBXMNLNBCV-ZJUUUORDSA-N -2 3 369.361 2.994 50 0 FFAAHL COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)c(Cl)c4)c=3c2=O)cc1 ZINC000097076902 222156702 /nfs/dbraw/zinc/15/67/02/222156702.db2.gz JLCQVCJVEGUNCQ-CABCVRRESA-N -2 3 374.759 2.986 50 0 FFAAHL O=C([O-])/C=C\c1ccc(S(=O)(=O)[N-]c2ccc(-n3cccn3)cc2)cc1 ZINC000097079620 222157000 /nfs/dbraw/zinc/15/70/00/222157000.db2.gz MPPMIDHKJFFHGI-WCIBSUBMSA-N -2 3 369.402 2.771 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4cc(C)cc(C)c4)c=3c2=O)c1 ZINC000101260730 222266164 /nfs/dbraw/zinc/26/61/64/222266164.db2.gz DIHZGIPQQNGOFB-SJORKVTESA-N -2 3 350.378 2.810 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)c(Cl)c4)c=3c2=O)c1 ZINC000101260703 222266855 /nfs/dbraw/zinc/26/68/55/222266855.db2.gz UTHWXDAQUBYHEW-CABCVRRESA-N -2 3 374.759 2.986 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4cc(C)cc(C)c4)c=3c2=O)c1 ZINC000101260718 222266886 /nfs/dbraw/zinc/26/68/86/222266886.db2.gz DIHZGIPQQNGOFB-DLBZAZTESA-N -2 3 350.378 2.810 50 0 FFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]Cc2ccco2)c(Cl)cc1Cl ZINC000003884926 506352174 /nfs/dbraw/zinc/35/21/74/506352174.db2.gz LTLCPKPWNLFQRV-UHFFFAOYSA-N -2 3 350.179 2.763 50 0 FFAAHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)Cc3ccccc3C(=O)[O-])c2)n1 ZINC000040158794 506478029 /nfs/dbraw/zinc/47/80/29/506478029.db2.gz CLERQGRRRJXMND-UHFFFAOYSA-N -2 3 363.373 2.625 50 0 FFAAHL CCc1c([O-])nc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)[n-]c1=O ZINC000010059409 506725133 /nfs/dbraw/zinc/72/51/33/506725133.db2.gz PJQUSERPDJDJRU-QMMMGPOBSA-N -2 3 353.831 2.811 50 0 FFAAHL COC(=O)c1[n-]c(=NC(=O)c2cc(-c3ccco3)n[n-]2)sc1CC(C)C ZINC000095474885 508188545 /nfs/dbraw/zinc/18/85/45/508188545.db2.gz IQYSPLXGUISMNT-UHFFFAOYSA-N -2 3 374.422 3.364 50 0 FFAAHL COC(=O)c1[n-]c(=NC(=O)c2cc(-c3ccco3)[n-]n2)sc1CC(C)C ZINC000095474885 508188548 /nfs/dbraw/zinc/18/85/48/508188548.db2.gz IQYSPLXGUISMNT-UHFFFAOYSA-N -2 3 374.422 3.364 50 0 FFAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000096500410 222123015 /nfs/dbraw/zinc/12/30/15/222123015.db2.gz AOJNWZILBPWJHN-SJORKVTESA-N -2 3 350.353 2.812 50 0 FFAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(F)c4)c(=O)c2=3)c1 ZINC000101260610 222265978 /nfs/dbraw/zinc/26/59/78/222265978.db2.gz LMNCCYMUKZPAQS-HOTGVXAUSA-N -2 3 354.341 2.641 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)c(Cl)c4)c=3c2=O)c1 ZINC000101260704 222266127 /nfs/dbraw/zinc/26/61/27/222266127.db2.gz UTHWXDAQUBYHEW-LSDHHAIUSA-N -2 3 374.759 2.986 50 0 FFAAHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)[O-])cc1 ZINC000004270557 506367702 /nfs/dbraw/zinc/36/77/02/506367702.db2.gz VGWDHAABGJWMFS-ZHACJKMWSA-N -2 3 374.418 2.684 50 0 FFAAHL Cc1c(CC(=O)NCc2ccc(F)cc2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000005347182 506436955 /nfs/dbraw/zinc/43/69/55/506436955.db2.gz BTWGEOQHRCYSRA-UHFFFAOYSA-N -2 3 357.337 2.511 50 0 FFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCCO3)cc1C(=O)[O-] ZINC000040161427 506477804 /nfs/dbraw/zinc/47/78/04/506477804.db2.gz IKPCCUMQODHFGU-UHFFFAOYSA-N -2 3 363.391 2.655 50 0 FFAAHL COc1cc([N-]S(=O)(=O)c2ccc(F)cc2C)c(C(=O)[O-])cc1OC ZINC000042666006 506652064 /nfs/dbraw/zinc/65/20/64/506652064.db2.gz LRQQBNFGHQICOM-UHFFFAOYSA-N -2 3 369.370 2.650 50 0 FFAAHL CC(C)n1[n-]c(=O)c2c1nc1[nH]c(=O)n(C)c1c2-c1ccc([O-])c(Cl)c1 ZINC000079489903 507967340 /nfs/dbraw/zinc/96/73/40/507967340.db2.gz FQDKYBXOWNXYLR-UHFFFAOYSA-N -2 3 373.800 2.512 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(F)c4)c=3c2=O)c1 ZINC000101261256 222266226 /nfs/dbraw/zinc/26/62/26/222266226.db2.gz IYJZKTTYPQKFPS-CVEARBPZSA-N -2 3 354.341 2.641 50 0 FFAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4cccc(Cl)c4)c=3c2=O)c1 ZINC000102818222 222309263 /nfs/dbraw/zinc/30/92/63/222309263.db2.gz WSKUWHKKNDAKHO-LSDHHAIUSA-N -2 3 356.769 2.846 50 0 FFAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N3CCCC[C@H]3C(=O)[O-])c(=O)oc12 ZINC000002431984 506280403 /nfs/dbraw/zinc/28/04/03/506280403.db2.gz FPKOXWRVOIQMKK-HNNXBMFYSA-N -2 3 373.405 2.514 50 0 FFAAHL Cc1c(CC(=O)N(C)Cc2ccccc2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008879965 506669891 /nfs/dbraw/zinc/66/98/91/506669891.db2.gz BBWRLLGQUSZPJA-UHFFFAOYSA-N -2 3 353.374 2.714 50 0 biogenic FFAAHL