smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1 ZINC000013348613 431555060 /nfs/dbraw/zinc/55/50/60/431555060.db2.gz NODHOJVSTUKOAX-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1C ZINC000013348686 431555597 /nfs/dbraw/zinc/55/55/97/431555597.db2.gz AFRPIODNEUXOFP-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL COc1cc(/C=C\c2ncc(C(=O)[O-])s2)cc(Cl)c1[O-] ZINC000096315689 431944662 /nfs/dbraw/zinc/94/46/62/431944662.db2.gz QYPZONZKOAIEDU-IHWYPQMZSA-N -2 3 311.746 3.379 50 0 DGAAHL C[C@H](CN[C@H](c1ccc(F)cc1)P(=O)([O-])[O-])c1ccccc1 ZINC000012998755 431543235 /nfs/dbraw/zinc/54/32/35/431543235.db2.gz BYMKZRBMSWTANU-WBMJQRKESA-N -2 3 323.304 3.395 50 0 DGAAHL CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccc([O-])cc2oc1=O ZINC000084375264 431823378 /nfs/dbraw/zinc/82/33/78/431823378.db2.gz SKFYEJMLNMTTJA-OAHLLOKOSA-N -2 3 324.332 3.315 50 0 in-vitro DGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000000274357 431159937 /nfs/dbraw/zinc/15/99/37/431159937.db2.gz JXAHGEJYVXYTAF-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc1 ZINC000000267740 431155683 /nfs/dbraw/zinc/15/56/83/431155683.db2.gz AATXIDMFBQKCFD-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL O=C([N-]n1cn[n-]c1=S)c1cc2c(s1)CCCCCC2 ZINC000009530702 431441768 /nfs/dbraw/zinc/44/17/68/431441768.db2.gz BAOZCGABDUTQHI-UHFFFAOYSA-N -2 3 308.432 3.045 50 0 DGAAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)cc1C ZINC000003295869 181001650 /nfs/dbraw/zinc/00/16/50/181001650.db2.gz ZVCBZSCNHKVNIW-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc([C@H](NCCc2ccccc2)P(=O)([O-])[O-])s1 ZINC000012949520 431538396 /nfs/dbraw/zinc/53/83/96/431538396.db2.gz FKVUOZZMUQSDID-CQSZACIVSA-N -2 3 311.343 3.065 50 0 DGAAHL CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)cc1 ZINC000005134941 181208150 /nfs/dbraw/zinc/20/81/50/181208150.db2.gz PHRSIIHDIHEOFA-UHFFFAOYSA-N -2 3 319.382 3.056 50 0 DGAAHL O=c1c(-c2ccc3ccccc3n2)coc2cc([O-])cc([O-])c12 ZINC000005927641 181297012 /nfs/dbraw/zinc/29/70/12/181297012.db2.gz HZPUWWOFRAOANA-UHFFFAOYSA-N -2 3 305.289 3.419 50 0 biogenic DGAAHL Cc1ccc([C@@H](NCCc2ccccc2)P(=O)([O-])[O-])s1 ZINC000012949517 431537124 /nfs/dbraw/zinc/53/71/24/431537124.db2.gz FKVUOZZMUQSDID-AWEZNQCLSA-N -2 3 311.343 3.065 50 0 DGAAHL CCCCSc1nc([O-])c(Cc2ccccc2F)c(=O)[n-]1 ZINC000013957207 431571538 /nfs/dbraw/zinc/57/15/38/431571538.db2.gz ZUXZRPREKVQMGS-UHFFFAOYSA-N -2 3 308.378 3.098 50 0 DGAAHL O=C([O-])C1(Nc2cc(-c3ccccc3[O-])no2)CCCCC1 ZINC000101787957 431988538 /nfs/dbraw/zinc/98/85/38/431988538.db2.gz AXXMKLVBFJBQDQ-UHFFFAOYSA-N -2 3 302.330 3.247 50 0 DGAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)c(C(=O)[O-])c1 ZINC000058357069 184108156 /nfs/dbraw/zinc/10/81/56/184108156.db2.gz FYOHKJUEAHCUOT-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL C[C@@H](CN[C@@H](c1ccc(F)cc1)P(=O)([O-])[O-])c1ccccc1 ZINC000012998750 431540463 /nfs/dbraw/zinc/54/04/63/431540463.db2.gz BYMKZRBMSWTANU-BLLLJJGKSA-N -2 3 323.304 3.395 50 0 DGAAHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1c(C)cccc1C ZINC000013028102 301535584 /nfs/dbraw/zinc/53/55/84/301535584.db2.gz UGAWZOVBRDLZGJ-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)c(C)c1 ZINC000347389320 264212108 /nfs/dbraw/zinc/21/21/08/264212108.db2.gz IGPGPAFEJPJFNV-VURMDHGXSA-N -2 3 312.369 3.295 50 0 DGAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@H]2c1ccc([O-])c(Cl)c1 ZINC000071282866 431276827 /nfs/dbraw/zinc/27/68/27/431276827.db2.gz YSLZGGQZCGOOCO-VIFPVBQESA-N -2 3 321.764 3.240 50 0 DGAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@H]2c1ccc([O-])c(Cl)c1 ZINC000071282867 431275933 /nfs/dbraw/zinc/27/59/33/431275933.db2.gz YSLZGGQZCGOOCO-SECBINFHSA-N -2 3 321.764 3.240 50 0 DGAAHL CCc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1 ZINC000013349113 431554298 /nfs/dbraw/zinc/55/42/98/431554298.db2.gz NKVQNBPIXDIBSD-UHFFFAOYSA-N -2 3 319.382 3.056 50 0 DGAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)c1 ZINC000014097301 431579013 /nfs/dbraw/zinc/57/90/13/431579013.db2.gz CQXALDOWNRJHBN-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C ZINC000005516157 181252692 /nfs/dbraw/zinc/25/26/92/181252692.db2.gz FPXRYKBOFUZOCN-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL O=P([O-])([O-])[C@@H](NCc1cccc(Cl)c1)c1ccsc1 ZINC000012997467 431541920 /nfs/dbraw/zinc/54/19/20/431541920.db2.gz VBDSMMPJIRLTBM-GFCCVEGCSA-N -2 3 317.734 3.368 50 0 DGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)c(C)c1 ZINC000014097304 431579001 /nfs/dbraw/zinc/57/90/01/431579001.db2.gz OFZHNHIRYQLGGU-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL CC(C)Cc1c([O-])nc(SCc2ccc(F)cc2)[n-]c1=O ZINC000017086436 182075283 /nfs/dbraw/zinc/07/52/83/182075283.db2.gz VZFCBVNSLQFQMG-UHFFFAOYSA-N -2 3 308.378 3.105 50 0 DGAAHL Cc1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)c([O-])c1 ZINC000006847301 431322115 /nfs/dbraw/zinc/32/21/15/431322115.db2.gz SACUDHPHHMLWQV-UHFFFAOYSA-N -2 3 305.374 3.454 50 0 DGAAHL O=C([O-])c1nn(-c2c(Cl)cc(Cl)cc2Cl)cc1[O-] ZINC000036721609 431840911 /nfs/dbraw/zinc/84/09/11/431840911.db2.gz FPZUCNBUSYYDKZ-UHFFFAOYSA-N -2 3 307.520 3.236 50 0 DGAAHL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1C ZINC000000582054 431205829 /nfs/dbraw/zinc/20/58/29/431205829.db2.gz SBJCDZBOHVXFAX-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1C(=O)[O-] ZINC000013349180 431553693 /nfs/dbraw/zinc/55/36/93/431553693.db2.gz DIYURQOROAGVTE-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc(F)cc3[O-])o2)S1 ZINC000035212817 431826814 /nfs/dbraw/zinc/82/68/14/431826814.db2.gz OYYVWNDMOQPMGE-WUXMJOGZSA-N -2 3 305.286 3.115 50 0 in-vitro DGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c(C)c1 ZINC000003855818 181049827 /nfs/dbraw/zinc/04/98/27/181049827.db2.gz KZKNDXVURYTFOG-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL O=C([O-])CCOc1cccc(/C=C\C(=O)c2cccc([O-])c2)c1 ZINC000096400930 304057227 /nfs/dbraw/zinc/05/72/27/304057227.db2.gz BEQGJWHLOSWMAR-FPLPWBNLSA-N -2 3 312.321 3.142 50 0 DGAAHL CCCc1c2c(c([O-])c3c(=O)cc(C(=O)[O-])oc13)CCCC2 ZINC000000001999 284104579 /nfs/dbraw/zinc/10/45/79/284104579.db2.gz VFFTVZUIDYJUQS-UHFFFAOYSA-N -2 3 302.326 3.028 50 0 in-man DGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C(=O)[O-])c(C)c1 ZINC000058406163 184113535 /nfs/dbraw/zinc/11/35/35/184113535.db2.gz DKJFOLHDWOGYKE-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)c1C ZINC000000461305 431188009 /nfs/dbraw/zinc/18/80/09/431188009.db2.gz BWJQFMHXRLQAPP-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)cc1Cl ZINC000089643363 431873873 /nfs/dbraw/zinc/87/38/73/431873873.db2.gz STPUWTVIEYMWDO-UHFFFAOYSA-N -2 3 315.753 3.294 50 0 DGAAHL Cc1cc([O-])c(Cc2cc(Cl)c3cccnc3c2[O-])c(=O)o1 ZINC000004140129 181077802 /nfs/dbraw/zinc/07/78/02/181077802.db2.gz XFLYFPDILXHGSK-UHFFFAOYSA-N -2 3 317.728 3.152 50 0 DGAAHL CCc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000012526371 431513383 /nfs/dbraw/zinc/51/33/83/431513383.db2.gz LEOYDLRWZWQTDR-UHFFFAOYSA-N -2 3 319.382 3.056 50 0 DGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)c1 ZINC000000126961 301200705 /nfs/dbraw/zinc/20/07/05/301200705.db2.gz MCZDFCRYKVPBEZ-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C ZINC000005516173 181252495 /nfs/dbraw/zinc/25/24/95/181252495.db2.gz NBRZZCCJFHLZHN-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL C=CC(=O)OCCCCCCCCCCCP(=O)([O-])[O-] ZINC000146263105 400648051 /nfs/dbraw/zinc/64/80/51/400648051.db2.gz RLAKYYIYWIWCED-UHFFFAOYSA-N -2 3 306.339 3.404 50 0 DGAAHL O=P([O-])([O-])[C@H](NCc1cccc(Cl)c1)c1ccsc1 ZINC000012997469 431541489 /nfs/dbraw/zinc/54/14/89/431541489.db2.gz VBDSMMPJIRLTBM-LBPRGKRZSA-N -2 3 317.734 3.368 50 0 DGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1C ZINC000013348690 431554061 /nfs/dbraw/zinc/55/40/61/431554061.db2.gz UEAZUAIWOANQGP-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(C)c1 ZINC000000289831 431159462 /nfs/dbraw/zinc/15/94/62/431159462.db2.gz BCVASKVMDGEDKG-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL O=C1[N-]C(=S)SC1=Cc1cc(Br)ccc1[O-] ZINC000002536854 431256231 /nfs/dbraw/zinc/25/62/31/431256231.db2.gz ARKQCBSGSQCIEZ-XBXARRHUSA-N -2 3 316.201 3.484 50 0 DGAAHL O=C(Nc1ccccc1[O-])c1ccc(Br)cc1[O-] ZINC000049446907 431940152 /nfs/dbraw/zinc/94/01/52/431940152.db2.gz OOYFSDVMUYUFCB-UHFFFAOYSA-N -2 3 308.131 3.113 50 0 DGAAHL CCCCCCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000002689944 431263261 /nfs/dbraw/zinc/26/32/61/431263261.db2.gz IIPPYBKAMXNRSE-ZDUSSCGKSA-N -2 3 304.415 3.021 50 0 DGAAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C)c1C ZINC000000386185 431174960 /nfs/dbraw/zinc/17/49/60/431174960.db2.gz JXDXLSSOUNDLEA-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(=O)[O-])c(C)c1 ZINC000013464581 431558041 /nfs/dbraw/zinc/55/80/41/431558041.db2.gz OTUGGWVAUQJSHP-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccccc1CCN[C@H](c1cccc(F)c1)P(=O)([O-])[O-] ZINC000012949454 431538135 /nfs/dbraw/zinc/53/81/35/431538135.db2.gz GSBWMRDNCLQWQI-INIZCTEOSA-N -2 3 323.304 3.143 50 0 DGAAHL CCn1c2ccccc2c([O-])c(-c2nc3ccccc3[n-]2)c1=O ZINC000100498577 431982254 /nfs/dbraw/zinc/98/22/54/431982254.db2.gz BASIMYUONZEVGG-UHFFFAOYSA-N -2 3 305.337 3.270 50 0 DGAAHL CCC(=NNc1cccc(C(=O)[O-])c1)c1cc(F)ccc1[O-] ZINC000254396594 432402064 /nfs/dbraw/zinc/40/20/64/432402064.db2.gz SPDVEGWUQPNBGM-UHFFFAOYSA-N -2 3 302.305 3.456 50 0 DGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)c(C(=O)[O-])c1 ZINC000058357115 184108506 /nfs/dbraw/zinc/10/85/06/184108506.db2.gz VEAFABBJWBWFNP-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000058518480 184121448 /nfs/dbraw/zinc/12/14/48/184121448.db2.gz RVFXKLKXSWMBDK-UHFFFAOYSA-N -2 3 319.382 3.056 50 0 DGAAHL O=C(Nc1cccc(Cl)c1)c1c([O-])[n-]c2ccccc2c1=O ZINC000018122634 182093763 /nfs/dbraw/zinc/09/37/63/182093763.db2.gz AVVOZZFSRMGUPP-UHFFFAOYSA-N -2 3 314.728 3.139 50 0 DGAAHL CCCCc1c([O-])nc(Nc2nc3ccccc3s2)[n-]c1=O ZINC000008971193 276243999 /nfs/dbraw/zinc/24/39/99/276243999.db2.gz MSCYWZTUIOGCCI-UHFFFAOYSA-N -2 3 316.386 3.171 50 0 DGAAHL Cc1ccc(NC(=O)C[C@](C)(C(=O)[O-])c2ccccc2)c([O-])c1 ZINC000008919208 431416790 /nfs/dbraw/zinc/41/67/90/431416790.db2.gz RNOWWLWEZYGJMZ-SFHVURJKSA-N -2 3 313.353 3.072 50 0 DGAAHL COc1ccc(OC)c(C([O-])=CC(=O)c2cc(C)ccc2[O-])c1 ZINC000100474615 431982131 /nfs/dbraw/zinc/98/21/31/431982131.db2.gz YYLCGABXQUDTOG-UHFFFAOYSA-N -2 3 314.337 3.174 50 0 biogenic DGAAHL O=C(Nc1ccc(Cl)cc1)c1c([O-])[n-]c2ccccc2c1=O ZINC000000163505 431136671 /nfs/dbraw/zinc/13/66/71/431136671.db2.gz QYRHECOHZRQVCI-UHFFFAOYSA-N -2 3 314.728 3.139 50 0 DGAAHL CCCCCCc1cc2c(CC(=O)[O-])cc(=O)oc2cc1[O-] ZINC000003133988 431283113 /nfs/dbraw/zinc/28/31/13/431283113.db2.gz ILLPPUJFCMRNFH-UHFFFAOYSA-N -2 3 304.342 3.249 50 0 DGAAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)c(C)c1 ZINC000007057355 431332783 /nfs/dbraw/zinc/33/27/83/431332783.db2.gz KSWCFUJUGLKRIJ-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL C[C@@H](CN[C@H](c1ccc(F)cc1)P(=O)([O-])[O-])c1ccccc1 ZINC000012998754 431540087 /nfs/dbraw/zinc/54/00/87/431540087.db2.gz BYMKZRBMSWTANU-LRDDRELGSA-N -2 3 323.304 3.395 50 0 DGAAHL CCc1oc2cc([O-])cc([O-])c2c(=O)c1-c1ccc(OC)cc1 ZINC000071767276 431285713 /nfs/dbraw/zinc/28/57/13/431285713.db2.gz QWHQNFLJBHNGRM-UHFFFAOYSA-N -2 3 312.321 3.442 50 0 DGAAHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000005234955 431307181 /nfs/dbraw/zinc/30/71/81/431307181.db2.gz CSDCNFRDBORNOS-UHFFFAOYSA-N -2 3 319.382 3.309 50 0 DGAAHL Cc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)s1 ZINC000347409804 264216054 /nfs/dbraw/zinc/21/60/54/264216054.db2.gz JRIJENORMPSTIQ-ALCCZGGFSA-N -2 3 304.371 3.048 50 0 DGAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)c1 ZINC000007057352 431331872 /nfs/dbraw/zinc/33/18/72/431331872.db2.gz YEDBEJSVGXHPAI-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc(NC(=O)C[C@@](C)(C(=O)[O-])c2ccccc2)c([O-])c1 ZINC000008919213 431416576 /nfs/dbraw/zinc/41/65/76/431416576.db2.gz RNOWWLWEZYGJMZ-GOSISDBHSA-N -2 3 313.353 3.072 50 0 DGAAHL CCn1c(=S)[n-]nc1-c1cc(Br)ccc1[O-] ZINC000013124889 431545604 /nfs/dbraw/zinc/54/56/04/431545604.db2.gz IJARAKGQEBNAHV-UHFFFAOYSA-N -2 3 300.181 3.096 50 0 DGAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1C ZINC000007708171 431360668 /nfs/dbraw/zinc/36/06/68/431360668.db2.gz SERAJRQZBSLSDT-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccccc1CCN[C@@H](c1cccc(F)c1)P(=O)([O-])[O-] ZINC000012949450 431538807 /nfs/dbraw/zinc/53/88/07/431538807.db2.gz GSBWMRDNCLQWQI-MRXNPFEDSA-N -2 3 323.304 3.143 50 0 DGAAHL CSc1ccc([C@H](NCc2ccccc2)P(=O)([O-])[O-])cc1 ZINC000012997480 431541022 /nfs/dbraw/zinc/54/10/22/431541022.db2.gz UUUJSCXPTTYYCP-OAHLLOKOSA-N -2 3 323.354 3.375 50 0 DGAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000013349554 431555467 /nfs/dbraw/zinc/55/54/67/431555467.db2.gz IITQCBQJHHOBPP-UHFFFAOYSA-N -2 3 319.382 3.056 50 0 DGAAHL O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc(F)cc3[O-])o2)S1 ZINC000027646328 431691816 /nfs/dbraw/zinc/69/18/16/431691816.db2.gz OYYVWNDMOQPMGE-SDQBBNPISA-N -2 3 305.286 3.115 50 0 in-vitro DGAAHL COc1cccc2c1Oc1nc(-c3ccccc3[O-])[n-]c(=O)c1C2 ZINC000004169836 181081196 /nfs/dbraw/zinc/08/11/96/181081196.db2.gz LUNGJGCGCRNVLV-UHFFFAOYSA-N -2 3 322.320 3.260 50 0 DGAAHL CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccc([O-])cc2oc1=O ZINC000084375263 431823574 /nfs/dbraw/zinc/82/35/74/431823574.db2.gz SKFYEJMLNMTTJA-HNNXBMFYSA-N -2 3 324.332 3.315 50 0 in-vitro DGAAHL CCc1cccc([N-]S(=O)(=O)c2cccc(Cl)c2[O-])c1 ZINC000581714578 415226131 /nfs/dbraw/zinc/22/61/31/415226131.db2.gz RFPCBVMOEZZLBK-UHFFFAOYSA-N -2 3 311.790 3.409 50 0 DGAAHL O=C(Nc1ccccc1Cl)c1c([O-])[n-]c2ccccc2c1=O ZINC000000042164 431115031 /nfs/dbraw/zinc/11/50/31/431115031.db2.gz SUWJLAXNWKHROC-UHFFFAOYSA-N -2 3 314.728 3.139 50 0 DGAAHL CC(C)c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000006623323 431318125 /nfs/dbraw/zinc/31/81/25/431318125.db2.gz NVTXLDYNNPQXSG-UHFFFAOYSA-N -2 3 319.382 3.309 50 0 DGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1C ZINC000014097302 431578136 /nfs/dbraw/zinc/57/81/36/431578136.db2.gz YEBPFXRMDBMBGT-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc(/C=C\S(=O)(=O)[N-]c2c([O-])cccc2F)cc1 ZINC000096035239 431934271 /nfs/dbraw/zinc/93/42/71/431934271.db2.gz KLDJPHIVAKJSAN-KTKRTIGZSA-N -2 3 307.346 3.252 50 0 DGAAHL COc1ccc(Oc2coc3cc([O-])cc([O-])c3c2=O)cc1 ZINC000005910963 181295584 /nfs/dbraw/zinc/29/55/84/181295584.db2.gz CQMQUCXHHMUNAB-UHFFFAOYSA-N -2 3 300.266 3.005 50 0 biogenic DGAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c(C)c1 ZINC000000582897 431203957 /nfs/dbraw/zinc/20/39/57/431203957.db2.gz ULMLOIAVGOMPKR-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL C[C@H](CN[C@@H](c1ccc(F)cc1)P(=O)([O-])[O-])c1ccccc1 ZINC000012998752 431541264 /nfs/dbraw/zinc/54/12/64/431541264.db2.gz BYMKZRBMSWTANU-MLGOLLRUSA-N -2 3 323.304 3.395 50 0 DGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C ZINC000003849604 181049203 /nfs/dbraw/zinc/04/92/03/181049203.db2.gz AKYSJEFHNGDVNK-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1ccc(/C=C/S(=O)(=O)[N-]c2c([O-])cccc2F)cc1 ZINC000072301028 400379846 /nfs/dbraw/zinc/37/98/46/400379846.db2.gz KLDJPHIVAKJSAN-MDZDMXLPSA-N -2 3 307.346 3.252 50 0 DGAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C(=O)[O-])cc1 ZINC000058364572 184109183 /nfs/dbraw/zinc/10/91/83/184109183.db2.gz AGLXGSQCNODDHW-UHFFFAOYSA-N -2 3 319.382 3.056 50 0 DGAAHL CSc1ccc([C@@H](NCc2ccccc2)P(=O)([O-])[O-])cc1 ZINC000012997477 431542175 /nfs/dbraw/zinc/54/21/75/431542175.db2.gz UUUJSCXPTTYYCP-HNNXBMFYSA-N -2 3 323.354 3.375 50 0 DGAAHL CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000013264833 431552616 /nfs/dbraw/zinc/55/26/16/431552616.db2.gz QYJJZAPDRKVONU-UHFFFAOYSA-N -2 3 319.382 3.056 50 0 DGAAHL CCOc1ccc(Oc2coc3cc([O-])cc([O-])c3c2=O)cc1 ZINC000005906622 181295288 /nfs/dbraw/zinc/29/52/88/181295288.db2.gz PEJZACWFQCJMDK-UHFFFAOYSA-N -2 3 314.293 3.395 50 0 biogenic DGAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1 ZINC000013348981 181845357 /nfs/dbraw/zinc/84/53/57/181845357.db2.gz MITCVCWNQZZWHI-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL Cc1cc2nc(-c3c([O-])c4ccccc4n(C)c3=O)[n-]c2cc1C ZINC000000314934 431164197 /nfs/dbraw/zinc/16/41/97/431164197.db2.gz QKQODUBEBUCOGT-UHFFFAOYSA-N -2 3 319.364 3.404 50 0 DGAAHL CCCCCCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000002689945 431265010 /nfs/dbraw/zinc/26/50/10/431265010.db2.gz IIPPYBKAMXNRSE-CYBMUJFWSA-N -2 3 304.415 3.021 50 0 DGAAHL O=c1[n-]c(=S)[nH]c([O-])c1C(c1ccccc1)c1ccccc1 ZINC000005080441 431306928 /nfs/dbraw/zinc/30/69/28/431306928.db2.gz YBWIWVMDBAGZDB-UHFFFAOYSA-N -2 3 310.378 3.318 50 0 DGAAHL CCCc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000007053739 431328969 /nfs/dbraw/zinc/32/89/69/431328969.db2.gz OSHYWQDOODJFDL-UHFFFAOYSA-N -2 3 319.382 3.138 50 0 DGAAHL O=C([O-])c1nn(-c2cc(Cl)c(Cl)cc2Cl)cc1[O-] ZINC000036666903 431840162 /nfs/dbraw/zinc/84/01/62/431840162.db2.gz HEHODTXZHOSVAM-UHFFFAOYSA-N -2 3 307.520 3.236 50 0 DGAAHL Cc1cc(C)c([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c(C)c1 ZINC000003855809 181050207 /nfs/dbraw/zinc/05/02/07/181050207.db2.gz SWHSVJPXXSCZCN-UHFFFAOYSA-N -2 3 319.382 3.111 50 0 DGAAHL CCCc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000007053776 257218657 /nfs/dbraw/zinc/21/86/57/257218657.db2.gz JUUGVYJLNZOXRP-UHFFFAOYSA-N -2 3 319.382 3.138 50 0 DGAAHL