smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@H](NC(=O)CCc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000002107327 201358668 /nfs/dbraw/zinc/35/86/68/201358668.db2.gz MKYUXERGMIJHJY-AWEZNQCLSA-N -2 1 347.367 2.109 50 0 biogenic EEAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000013059504 462883496 /nfs/dbraw/zinc/88/34/96/462883496.db2.gz IGWBNPXVOUOPAG-UHFFFAOYSA-N -3 1 339.300 2.023 50 0 EEAAML CCc1nnc(-c2ccc([O-])c(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)c2)o1 ZINC000071284495 203090293 /nfs/dbraw/zinc/09/02/93/203090293.db2.gz HKSADCHWJGVUSA-OLZOCXBDSA-N -2 1 345.355 2.300 50 0 EEAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCCCCCC(=O)[O-] ZINC000002101617 462589023 /nfs/dbraw/zinc/58/90/23/462589023.db2.gz CCMGYOWRODYUFO-UHFFFAOYSA-N -2 1 347.367 2.111 50 0 biogenic EEAAML COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1OC ZINC000003208261 462612480 /nfs/dbraw/zinc/61/24/80/462612480.db2.gz VQBNWHIIZMCLDS-UHFFFAOYSA-N -2 1 337.353 2.203 50 0 EEAAML Cc1ccc(C(=O)[N-]C(=O)CSc2ncccc2C(=O)[O-])cc1 ZINC000001432242 462582732 /nfs/dbraw/zinc/58/27/32/462582732.db2.gz URYSPTUDWAIFMP-UHFFFAOYSA-N -2 1 330.365 2.137 50 0 EEAAML CCC[C@@H](NC(=O)CCc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000002107328 462589325 /nfs/dbraw/zinc/58/93/25/462589325.db2.gz MKYUXERGMIJHJY-CQSZACIVSA-N -2 1 347.367 2.109 50 0 biogenic EEAAML O=C([O-])c1cccc(NC(=O)c2cc3ccc([O-])cc3oc2=O)c1O ZINC000095471147 463090739 /nfs/dbraw/zinc/09/07/39/463090739.db2.gz LYIYKALVVSGXJK-UHFFFAOYSA-N -2 1 341.275 2.155 50 0 EEAAML COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000009315987 211066881 /nfs/dbraw/zinc/06/68/81/211066881.db2.gz XPCAYJJVTBETOX-UHFFFAOYSA-N -2 1 349.364 2.281 50 0 EEAAML COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cn1 ZINC000008105972 462767181 /nfs/dbraw/zinc/76/71/81/462767181.db2.gz GJSVPTJYFUFNJD-UHFFFAOYSA-N -2 1 336.369 2.206 50 0 EEAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)ccc1F ZINC000012532555 462854472 /nfs/dbraw/zinc/85/44/72/462854472.db2.gz LQKAXDRPWIMQEC-UHFFFAOYSA-N -2 1 335.316 2.201 50 0 EEAAML COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1F ZINC000013358623 462889996 /nfs/dbraw/zinc/88/99/96/462889996.db2.gz XKYVZWWDUIFEJX-UHFFFAOYSA-N -2 1 325.317 2.333 50 0 EEAAML Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)ccc1F ZINC000041091252 463466938 /nfs/dbraw/zinc/46/69/38/463466938.db2.gz KTOQBPDCCDUFNV-UHFFFAOYSA-N -2 1 325.317 2.339 50 0 EEAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N(C)C)c(C(=O)[O-])c2)c(C)c1 ZINC000035397722 213026407 /nfs/dbraw/zinc/02/64/07/213026407.db2.gz KVHLWMCPWDLOTN-UHFFFAOYSA-N -2 1 349.412 2.263 50 0 EEAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000003394896 210026936 /nfs/dbraw/zinc/02/69/36/210026936.db2.gz RCCBBQHLTAYDIE-UHFFFAOYSA-N -2 1 349.364 2.347 50 0 EEAAML O=C([O-])c1coc(CN2CCC[C@H](c3cccc(C(=O)[O-])c3)C2)n1 ZINC000095358897 218292257 /nfs/dbraw/zinc/29/22/57/218292257.db2.gz YAXQLLHCYHVICZ-ZDUSSCGKSA-N -2 1 330.340 2.451 50 0 EEAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(C(=O)[O-])c1 ZINC000004756945 210272008 /nfs/dbraw/zinc/27/20/08/210272008.db2.gz KPRBESRCFSOGCM-UHFFFAOYSA-N -3 1 339.300 2.023 50 0 EEAAML O=C([O-])COc1ccccc1/C=N/NC(=O)c1cc(Cl)ccc1[O-] ZINC000000450747 1219412324 /nfs/dbraw/zinc/41/23/24/1219412324.db2.gz AGPCZHYRIFECBZ-QGMBQPNBSA-N -2 1 348.742 2.273 50 0 EEAAML COc1ccc(C)c(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)c1 ZINC000004569019 210223692 /nfs/dbraw/zinc/22/36/92/210223692.db2.gz IPUHZZJMSDYZCP-UHFFFAOYSA-N -2 1 335.381 2.432 50 0 EEAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000005133158 210396900 /nfs/dbraw/zinc/39/69/00/210396900.db2.gz CEGNEKUHNXRNPP-UHFFFAOYSA-N -2 1 349.364 2.233 50 0 EEAAML COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1OC ZINC000006623413 462693174 /nfs/dbraw/zinc/69/31/74/462693174.db2.gz QOYSBTBQRYTFNZ-UHFFFAOYSA-N -2 1 337.353 2.203 50 0 EEAAML O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1ccccc1)OCCCO2 ZINC000008710359 462792067 /nfs/dbraw/zinc/79/20/67/462792067.db2.gz VKIADLPKXLDMTB-UHFFFAOYSA-N -2 1 349.364 2.347 50 0 EEAAML CCC[C@@H](NC(=O)Cc1c(C)c2c([O-])cc(C)cc2oc1=O)C(=O)[O-] ZINC000020609859 212155083 /nfs/dbraw/zinc/15/50/83/212155083.db2.gz ZZTCLUFDEMYIMH-GFCCVEGCSA-N -2 1 347.367 2.027 50 0 biogenic EEAAML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000007708091 210835491 /nfs/dbraw/zinc/83/54/91/210835491.db2.gz ICELAVUPSQYVGZ-UHFFFAOYSA-N -2 1 349.364 2.265 50 0 EEAAML CC(=O)Nc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000000189712 462546845 /nfs/dbraw/zinc/54/68/45/462546845.db2.gz WFFWYOQQSLXXKZ-UHFFFAOYSA-N -2 1 334.353 2.144 50 0 EEAAML CCC[C@H](NC(=O)Cc1c(C)c2c([O-])cc(C)cc2oc1=O)C(=O)[O-] ZINC000020609861 212155361 /nfs/dbraw/zinc/15/53/61/212155361.db2.gz ZZTCLUFDEMYIMH-LBPRGKRZSA-N -2 1 347.367 2.027 50 0 biogenic EEAAML Cc1cc(C(=O)N(C)[C@@H](C)c2ccccc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000120196201 462971854 /nfs/dbraw/zinc/97/18/54/462971854.db2.gz RVWNQTGSNXSWKO-NSHDSACASA-N -2 1 338.367 2.165 50 0 EEAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000005133411 210396371 /nfs/dbraw/zinc/39/63/71/210396371.db2.gz QTJDJSMQDMTFCN-UHFFFAOYSA-N -3 1 349.364 2.203 50 0 EEAAML CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000013264896 462888697 /nfs/dbraw/zinc/88/86/97/462888697.db2.gz WFLBHUBLAZFUTA-UHFFFAOYSA-N -2 1 349.364 2.362 50 0 EEAAML O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@@](=O)([O-])O ZINC000003981918 210097834 /nfs/dbraw/zinc/09/78/34/210097834.db2.gz CRUVAUSVWLATAE-ZDUSSCGKSA-N -2 1 349.279 2.307 50 0 in-vitro EEAAML CCc1ccc(S(=O)(=O)[N-]c2cnc(N(C)C)c(C(=O)[O-])c2)cc1 ZINC000035397730 213025344 /nfs/dbraw/zinc/02/53/44/213025344.db2.gz PORBGZVHWJSLDN-UHFFFAOYSA-N -2 1 349.412 2.209 50 0 EEAAML CC(=O)Nc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1 ZINC000013027401 462883954 /nfs/dbraw/zinc/88/39/54/462883954.db2.gz BAYHCXYLTFTTPN-UHFFFAOYSA-N -2 1 348.380 2.452 50 0 EEAAML CC(=O)Nc1cccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1 ZINC000013341570 462890782 /nfs/dbraw/zinc/89/07/82/462890782.db2.gz JBRFMPQPQSHOQL-UHFFFAOYSA-N -2 1 334.353 2.144 50 0 EEAAML O=C(Cc1ccccc1)N[C@@H](C(Cl)(Cl)Cl)P(=O)([O-])[O-] ZINC000022204163 212282598 /nfs/dbraw/zinc/28/25/98/212282598.db2.gz VXXWHVKAELREBD-SECBINFHSA-N -2 1 346.534 2.219 50 0 EEAAML COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1F ZINC000032585682 463381772 /nfs/dbraw/zinc/38/17/72/463381772.db2.gz CZMUEMCIRMVICB-UHFFFAOYSA-N -2 1 325.317 2.333 50 0 EEAAML O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(Cc1c(Cl)cccc1Cl)C2 ZINC001772704228 1179289648 /nfs/dbraw/zinc/28/96/48/1179289648.db2.gz PTYXJMHJJZATRY-OKILXGFUSA-N -2 1 330.167 2.355 50 0 EEAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)cc1 ZINC000005134930 462646063 /nfs/dbraw/zinc/64/60/63/462646063.db2.gz GSPOJWVGRYPJGQ-UHFFFAOYSA-N -2 1 345.380 2.381 50 0 EEAAML CCc1cc2c([n-]c(=S)n([N-]C(=O)c3ccccn3)c2=O)s1 ZINC000017068340 462993645 /nfs/dbraw/zinc/99/36/45/462993645.db2.gz CXNLHXHNPQFKPA-UHFFFAOYSA-N -2 1 332.410 2.462 50 0 EEAAML COc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc(OC)c1 ZINC000001926221 462587592 /nfs/dbraw/zinc/58/75/92/462587592.db2.gz QCWPZRFXGVZWKY-UHFFFAOYSA-N -2 1 337.353 2.203 50 0 EEAAML O=C([O-])/C=C/C(=O)Nc1cccc(NC(=O)c2ccccc2[O-])c1 ZINC000012368020 211357786 /nfs/dbraw/zinc/35/77/86/211357786.db2.gz OCPJHUJTVSPFBE-CMDGGOBGSA-N -2 1 326.308 2.224 50 0 EEAAML Cc1cc(S(=O)(=O)Nc2ccc(-c3nn[nH]n3)cc2)c(C)s1 ZINC000121122351 463083313 /nfs/dbraw/zinc/08/33/13/463083313.db2.gz UCOLLEPPZWCDAD-UHFFFAOYSA-N -2 1 335.414 2.346 50 0 EEAAML Cc1nnc(-c2cc(NC(=O)[C@H]3[C@H](C(=O)[O-])C3(C)C)ccc2[O-])o1 ZINC000071285203 463413442 /nfs/dbraw/zinc/41/34/42/463413442.db2.gz KAWBUENLPUSJBK-VXGBXAGGSA-N -2 1 331.328 2.046 50 0 EEAAML CCc1nnc(-c2ccc([O-])c(NC(=O)[C@@H]3[C@@H](C(=O)[O-])C3(C)C)c2)o1 ZINC000071284494 463412390 /nfs/dbraw/zinc/41/23/90/463412390.db2.gz HKSADCHWJGVUSA-STQMWFEESA-N -2 1 345.355 2.300 50 0 EEAAML Cc1nnc(-c2cc(NC(=O)[C@@H]3[C@H](C(=O)[O-])C3(C)C)ccc2[O-])o1 ZINC000071285202 463413742 /nfs/dbraw/zinc/41/37/42/463413742.db2.gz KAWBUENLPUSJBK-NWDGAFQWSA-N -2 1 331.328 2.046 50 0 EEAAML CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)cc1 ZINC000003025601 462609106 /nfs/dbraw/zinc/60/91/06/462609106.db2.gz WOHYEBKGUBUCDM-UHFFFAOYSA-N -2 1 348.380 2.073 50 0 EEAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCCO3)c1 ZINC000007054650 462719847 /nfs/dbraw/zinc/71/98/47/462719847.db2.gz LADFBSCVLAJYDQ-UHFFFAOYSA-N -2 1 349.364 2.347 50 0 EEAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000005133355 210396576 /nfs/dbraw/zinc/39/65/76/210396576.db2.gz APTJJIWQPRLRGA-UHFFFAOYSA-N -3 1 349.364 2.203 50 0 EEAAML COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCCCC(=O)[O-] ZINC000004988642 210351492 /nfs/dbraw/zinc/35/14/92/210351492.db2.gz WCZVWMPFIUMJSS-XYOKQWHBSA-N -2 1 337.353 2.263 50 0 EEAAML Cc1[n-][nH]c(=O)c1CC(=O)N1CCC[C@@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000426647915 241321399 /nfs/dbraw/zinc/32/13/99/241321399.db2.gz LFIZXQUNJURGGW-CQSZACIVSA-N -2 1 343.383 2.071 50 0 EEAAML CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000013264873 462889615 /nfs/dbraw/zinc/88/96/15/462889615.db2.gz DMLSQGSEJIPWDL-UHFFFAOYSA-N -2 1 334.353 2.144 50 0 EEAAML CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)c1 ZINC000012541724 462856082 /nfs/dbraw/zinc/85/60/82/462856082.db2.gz UBLKDMIYAHQWKU-UHFFFAOYSA-N -2 1 333.365 2.317 50 0 EEAAML COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCC(=O)[O-] ZINC000015016589 462938504 /nfs/dbraw/zinc/93/85/04/462938504.db2.gz WXPSMJWFXALCSG-UITAMQMPSA-N -2 1 325.367 2.488 50 0 EEAAML O=C([O-])c1coc(CN2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)n1 ZINC000095370078 218302241 /nfs/dbraw/zinc/30/22/41/218302241.db2.gz HQZHEFJGVKCWSU-CYBMUJFWSA-N -2 1 330.340 2.451 50 0 EEAAML O=C([O-])c1cccc(-n2cccc2/C=C2/C(=O)[N-]C(=S)NC2=O)c1 ZINC000001294327 462579197 /nfs/dbraw/zinc/57/91/97/462579197.db2.gz SHUAJKHTCHSDLN-UHFFFAOYSA-N -2 1 341.348 2.341 50 0 EEAAML O=C([O-])c1cccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)NC2=O)c1 ZINC000001294327 462579200 /nfs/dbraw/zinc/57/92/00/462579200.db2.gz SHUAJKHTCHSDLN-UHFFFAOYSA-N -2 1 341.348 2.341 50 0 EEAAML O=C([O-])c1cccc(-n2cccc2C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000001294327 462579204 /nfs/dbraw/zinc/57/92/04/462579204.db2.gz SHUAJKHTCHSDLN-UHFFFAOYSA-N -2 1 341.348 2.341 50 0 EEAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2cnc(N(C)C)c(C(=O)[O-])c2)c1 ZINC000035397712 202302094 /nfs/dbraw/zinc/30/20/94/202302094.db2.gz DHQVRTHKHXNGOH-UHFFFAOYSA-N -2 1 349.412 2.263 50 0 EEAAML O=S(=O)([N-]c1nc2ncnc-2c(O)[n-]1)c1ccc2ccccc2c1 ZINC000028249487 441428382 /nfs/dbraw/zinc/42/83/82/441428382.db2.gz GSMSGOHOACVTDN-UHFFFAOYSA-N -2 1 341.352 2.013 50 0 EEAAML COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1 ZINC000012525981 207165105 /nfs/dbraw/zinc/16/51/05/207165105.db2.gz MVSBWJFUXWLHKP-UHFFFAOYSA-N -2 1 349.364 2.281 50 0 EEAAML CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)[O-])c2)s1 ZINC000002654117 462597745 /nfs/dbraw/zinc/59/77/45/462597745.db2.gz OQQIZUYMLFZUIB-GFCCVEGCSA-N -2 1 349.412 2.053 50 0 EEAAML CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000001695090 278203156 /nfs/dbraw/zinc/20/31/56/278203156.db2.gz LIUMLXJZIMYUSU-UHFFFAOYSA-N -2 1 334.353 2.144 50 0 EEAAML CCCC[C@@H](NC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000002152699 462590592 /nfs/dbraw/zinc/59/05/92/462590592.db2.gz HHWQDSTZFKGLTQ-CQSZACIVSA-N -2 1 347.367 2.109 50 0 biogenic EEAAML O=C([O-])/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2[O-])cc1 ZINC000000072711 462541008 /nfs/dbraw/zinc/54/10/08/462541008.db2.gz DCCRXDXCVIHICD-MDZDMXLPSA-N -2 1 326.308 2.224 50 0 EEAAML COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])cc1F ZINC000032596919 463383352 /nfs/dbraw/zinc/38/33/52/463383352.db2.gz UXLVLMXEUAQBNE-UHFFFAOYSA-N -2 1 343.307 2.472 50 0 EEAAML CC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(=O)[O-])cc1 ZINC000013464661 462892636 /nfs/dbraw/zinc/89/26/36/462892636.db2.gz PHNLXHIDZMLVAN-UHFFFAOYSA-N -2 1 348.380 2.452 50 0 EEAAML COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1 ZINC000012532616 211401174 /nfs/dbraw/zinc/40/11/74/211401174.db2.gz ZMIBJMCYBGYCRA-UHFFFAOYSA-N -2 1 349.364 2.281 50 0 EEAAML Cc1nnc(-c2cc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])C3(C)C)ccc2[O-])o1 ZINC000071285204 463414064 /nfs/dbraw/zinc/41/40/64/463414064.db2.gz KAWBUENLPUSJBK-RYUDHWBXSA-N -2 1 331.328 2.046 50 0 EEAAML CC(C)(CC(=O)[O-])CC(=O)Nn1c(=O)c2ccccc2[n-]c1=S ZINC000004169986 462629498 /nfs/dbraw/zinc/62/94/98/462629498.db2.gz VJIQJNGZQKULQA-UHFFFAOYSA-N -2 1 335.385 2.020 50 0 EEAAML O=C([O-])c1ccc(NC(=O)c2cc3ccc([O-])cc3oc2=O)cc1 ZINC000058511881 463604823 /nfs/dbraw/zinc/60/48/23/463604823.db2.gz QKYPOQRKPBLYJK-UHFFFAOYSA-N -2 1 325.276 2.449 50 0 EEAAML Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])OCCO3)cc1 ZINC000012541613 301697662 /nfs/dbraw/zinc/69/76/62/301697662.db2.gz HBDNLCTXSKMHKA-UHFFFAOYSA-N -2 1 349.364 2.265 50 0 EEAAML COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1OC ZINC000000620843 462573042 /nfs/dbraw/zinc/57/30/42/462573042.db2.gz XIZZEIIFVQYPIU-UHFFFAOYSA-N -2 1 337.353 2.203 50 0 EEAAML COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1 ZINC000012604706 462859562 /nfs/dbraw/zinc/85/95/62/462859562.db2.gz DBMPETFBOPRGTP-UHFFFAOYSA-N -2 1 349.364 2.281 50 0 EEAAML O=C(Cc1ccccc1)N[C@H](C(Cl)(Cl)Cl)P(=O)([O-])[O-] ZINC000022204166 212282467 /nfs/dbraw/zinc/28/24/67/212282467.db2.gz VXXWHVKAELREBD-VIFPVBQESA-N -2 1 346.534 2.219 50 0 EEAAML CC(C)(C)c1ccc(S(=O)(=O)[N-]c2nc3ncnc-3c(O)[n-]2)cc1 ZINC000028249539 441428497 /nfs/dbraw/zinc/42/84/97/441428497.db2.gz DSYBLRIDJDQWRS-UHFFFAOYSA-N -2 1 347.400 2.157 50 0 EEAAML Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000006623246 462693821 /nfs/dbraw/zinc/69/38/21/462693821.db2.gz SBKOFDOWNJMDEI-UHFFFAOYSA-N -2 1 349.364 2.265 50 0 EEAAML Cc1ccc(S(=O)(=O)[N-]n2c(=O)c3ccccc3[n-]c2=S)cc1 ZINC000000424967 539326856 /nfs/dbraw/zinc/32/68/56/539326856.db2.gz VPGHYKUNSLGNFW-UHFFFAOYSA-N -2 1 347.421 2.300 50 0 EEAAML Cc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000013464546 462892475 /nfs/dbraw/zinc/89/24/75/462892475.db2.gz GLTGRQXZNVEIIL-UHFFFAOYSA-N -2 1 349.364 2.265 50 0 EEAAML CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)[O-])c2)s1 ZINC000002654118 462598057 /nfs/dbraw/zinc/59/80/57/462598057.db2.gz OQQIZUYMLFZUIB-LBPRGKRZSA-N -2 1 349.412 2.053 50 0 EEAAML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c(c1)OCO2 ZINC000007708116 462747018 /nfs/dbraw/zinc/74/70/18/462747018.db2.gz PTPOPAOAEVKMEH-UHFFFAOYSA-N -2 1 335.337 2.223 50 0 EEAAML O=C([O-])/C=C\c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000032313817 684058970 /nfs/dbraw/zinc/05/89/70/684058970.db2.gz NLQPLVHOMRWENT-TWGQIWQCSA-N -3 1 347.348 2.283 50 0 EEAAML COc1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc(OC)c1 ZINC000007056317 462719636 /nfs/dbraw/zinc/71/96/36/462719636.db2.gz NWFKBPLDXGCDKS-UHFFFAOYSA-N -2 1 337.353 2.203 50 0 EEAAML Cc1nnc(-c2cc(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)ccc2[O-])o1 ZINC000071285205 203089990 /nfs/dbraw/zinc/08/99/90/203089990.db2.gz KAWBUENLPUSJBK-NEPJUHHUSA-N -2 1 331.328 2.046 50 0 EEAAML COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1 ZINC000012536283 207166331 /nfs/dbraw/zinc/16/63/31/207166331.db2.gz YMVYPYSVXSIJRE-UHFFFAOYSA-N -2 1 349.364 2.281 50 0 EEAAML O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000004635883 462635476 /nfs/dbraw/zinc/63/54/76/462635476.db2.gz NLQPLVHOMRWENT-RMKNXTFCSA-N -3 1 347.348 2.283 50 0 EEAAML O=C([O-])c1coc(CN2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)n1 ZINC000095370079 304281635 /nfs/dbraw/zinc/28/16/35/304281635.db2.gz HQZHEFJGVKCWSU-ZDUSSCGKSA-N -2 1 330.340 2.451 50 0 EEAAML CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 ZINC000003193101 278203227 /nfs/dbraw/zinc/20/32/27/278203227.db2.gz PLPHKOWBVINJBY-UHFFFAOYSA-N -2 1 334.353 2.144 50 0 EEAAML O=C([O-])/C=C/c1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000000314860 462554625 /nfs/dbraw/zinc/55/46/25/462554625.db2.gz YRHYYJZTGONLCZ-RUDMXATFSA-N -3 1 347.348 2.283 50 0 EEAAML COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1F ZINC000032585669 463382010 /nfs/dbraw/zinc/38/20/10/463382010.db2.gz KRDQDPNEOSNAEJ-UHFFFAOYSA-N -2 1 325.317 2.333 50 0 EEAAML O=C([O-])c1coc(CN2CCC[C@@H](c3cccc(C(=O)[O-])c3)C2)n1 ZINC000095358896 218291488 /nfs/dbraw/zinc/29/14/88/218291488.db2.gz YAXQLLHCYHVICZ-CYBMUJFWSA-N -2 1 330.340 2.451 50 0 EEAAML CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1 ZINC000013348739 462889964 /nfs/dbraw/zinc/88/99/64/462889964.db2.gz DEGSVIPVOBFIKR-UHFFFAOYSA-N -2 1 348.380 2.452 50 0 EEAAML O=C([O-])c1cccc(NC(=O)c2cc3ccc([O-])cc3oc2=O)c1 ZINC000095471145 463090354 /nfs/dbraw/zinc/09/03/54/463090354.db2.gz DQDIOYVBEYCJHL-UHFFFAOYSA-N -2 1 325.276 2.449 50 0 EEAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000012552479 304270581 /nfs/dbraw/zinc/27/05/81/304270581.db2.gz RJKDETWNMSRLRF-UHFFFAOYSA-N -2 1 349.364 2.347 50 0 EEAAML Cc1cc(=O)[n-]c(-n2cc(C(=O)c3cc(Cl)ccc3[O-])cn2)n1 ZINC000006016888 462675072 /nfs/dbraw/zinc/67/50/72/462675072.db2.gz DSMBCOINQIXQHC-UHFFFAOYSA-N -2 1 330.731 2.266 50 0 EEAAML Cc1[n-][nH]c(=O)c1CC(=O)N1CCC[C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000426647914 241320418 /nfs/dbraw/zinc/32/04/18/241320418.db2.gz LFIZXQUNJURGGW-AWEZNQCLSA-N -2 1 343.383 2.071 50 0 EEAAML CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000035600827 213040916 /nfs/dbraw/zinc/04/09/16/213040916.db2.gz DFSQFYZZJVUEDA-UHFFFAOYSA-N -2 1 349.364 2.362 50 0 EEAAML CCCC[C@H](NC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000002152696 462589981 /nfs/dbraw/zinc/58/99/81/462589981.db2.gz HHWQDSTZFKGLTQ-AWEZNQCLSA-N -2 1 347.367 2.109 50 0 biogenic EEAAML Cc1cc(C(=O)N(C)[C@H](C)c2ccccc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000120196326 462972167 /nfs/dbraw/zinc/97/21/67/462972167.db2.gz RVWNQTGSNXSWKO-LLVKDONJSA-N -2 1 338.367 2.165 50 0 EEAAML CCc1nnc(-c2ccc([O-])c(NC(=O)[C@H]3[C@H](C(=O)[O-])C3(C)C)c2)o1 ZINC000071284493 463412111 /nfs/dbraw/zinc/41/21/11/463412111.db2.gz HKSADCHWJGVUSA-CHWSQXEVSA-N -2 1 345.355 2.300 50 0 EEAAML CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)cc1 ZINC000004756980 278203316 /nfs/dbraw/zinc/20/33/16/278203316.db2.gz YCHKXEICJLMLGE-UHFFFAOYSA-N -2 1 348.380 2.452 50 0 EEAAML COc1ccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)cc1Cl ZINC000019990250 212092396 /nfs/dbraw/zinc/09/23/96/212092396.db2.gz NGEUBLTVGAUUHY-UHFFFAOYSA-N -2 1 330.749 2.176 50 0 EEAAML COc1cccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000007052982 462719806 /nfs/dbraw/zinc/71/98/06/462719806.db2.gz ZNKBQUGKTLBMNY-UHFFFAOYSA-N -2 1 325.317 2.333 50 0 EEAAML COCc1cccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000026547350 463166541 /nfs/dbraw/zinc/16/65/41/463166541.db2.gz INXRHYPIEIPXJE-UHFFFAOYSA-N -2 1 339.344 2.471 50 0 EEAAML Cc1nc(SCC(=O)Nc2cccc(C(=O)[O-])c2)[n-]c(=O)c1C ZINC000005156634 462647640 /nfs/dbraw/zinc/64/76/40/462647640.db2.gz ASFYYCHQTVSLSE-UHFFFAOYSA-N -2 1 333.369 2.228 50 0 EEAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)c[nH]1 ZINC000020213472 212112624 /nfs/dbraw/zinc/11/26/24/212112624.db2.gz DEHXCSFDWAEXMK-UHFFFAOYSA-N -2 1 345.174 2.276 50 0 EEAAML O=S(=O)([O-])Cc1cc(Br)cc(Br)c1[O-] ZINC000239563023 464442853 /nfs/dbraw/zinc/44/28/53/464442853.db2.gz PWBAMWFRXYFYRH-UHFFFAOYSA-N -2 1 345.996 2.305 50 0 EEAAML CCc1nnc(-c2ccc([O-])c(NC(=O)[C@@H]3[C@H](C(=O)[O-])C3(C)C)c2)o1 ZINC000071284492 463412902 /nfs/dbraw/zinc/41/29/02/463412902.db2.gz HKSADCHWJGVUSA-QWHCGFSZSA-N -2 1 345.355 2.300 50 0 EEAAML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c[nH]nc2c1 ZINC000012531595 462854329 /nfs/dbraw/zinc/85/43/29/462854329.db2.gz XEVFYTVPVWDIEG-UHFFFAOYSA-N -2 1 331.353 2.370 50 0 EEAAML