smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(NC2=NC(=O)C(=Cc3cccs3)S2)ccc1O ZINC000016904123 201981912 /nfs/dbraw/zinc/98/19/12/201981912.db2.gz XZCFJMPAWDDXHS-GHXNOFRVSA-N -1 0 346.389 3.234 10 10 EGCERM C[C@@H](CC(=O)NCc1cc([N+](=O)[O-])ccc1[O-])c1ccc(F)cc1 ZINC000058152220 454165734 /nfs/dbraw/zinc/16/57/34/454165734.db2.gz SKOJIQQLNUEKDT-NSHDSACASA-N -1 0 332.331 3.250 10 10 EGCERM [O-]c1c(Cl)cc(Cl)cc1CNc1ncc2c(n1)CCOC2 ZINC000865294002 1329684084 /nfs/dbraw/zinc/68/40/84/1329684084.db2.gz FNWFRACSMYWHLK-UHFFFAOYSA-N -1 0 326.183 3.174 10 10 EGCERM C[C@@H](c1ccccc1)N(Cc1ccccc1O)C(=O)c1c[n-]ncc1=O ZINC001137816644 1377621455 /nfs/dbraw/zinc/62/14/55/1377621455.db2.gz NCCVBMLWBBGFFB-AWEZNQCLSA-N -1 0 349.390 3.291 10 10 EGCERM O=C(c1cccc(O)c1O)N1CCCC[C@H]1Cc1ccc(O)cc1 ZINC001180504605 1386817549 /nfs/dbraw/zinc/81/75/49/1386817549.db2.gz XPPILXHTIKQGSB-AWEZNQCLSA-N -1 0 327.380 3.041 10 10 EGCERM CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000019891132 202024763 /nfs/dbraw/zinc/02/47/63/202024763.db2.gz VSEKXUGNKDYGLQ-XTEWZZBUSA-N -1 0 341.479 3.449 10 10 EGCERM C[C@@H]1CN(Cc2cc(F)cc(F)c2[O-])C[C@H](CC(F)(F)F)O1 ZINC000895354267 1309297330 /nfs/dbraw/zinc/29/73/30/1309297330.db2.gz WWFIZPSMEDYNPH-KCJUWKMLSA-N -1 0 325.277 3.212 10 10 EGCERM COc1ccc([C@H](C)NC(=O)NCc2c(O)cccc2F)c(OC)c1 ZINC000923416846 1322747805 /nfs/dbraw/zinc/74/78/05/1322747805.db2.gz QPNAWGQKTCKRLT-NSHDSACASA-N -1 0 348.374 3.109 10 10 EGCERM O=C([O-])CN1C(=O)/C(=C/c2cccc(CC3CCC3)c2)SC1=S ZINC000864362622 1329610178 /nfs/dbraw/zinc/61/01/78/1329610178.db2.gz HSZQXRXMVBSFEN-ZROIWOOFSA-N -1 0 347.461 3.315 10 10 EGCERM O=Cc1ccc(CC(=O)NCc2cc(Cl)cc(Cl)c2[O-])cc1 ZINC001298841244 1383437115 /nfs/dbraw/zinc/43/71/15/1383437115.db2.gz LUBAIIHCMZEOBU-UHFFFAOYSA-N -1 0 338.190 3.370 10 10 EGCERM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000016904667 201982052 /nfs/dbraw/zinc/98/20/52/201982052.db2.gz OOBFYTNSFIDVOH-QBQSQJOESA-N -1 0 341.841 3.404 10 10 EGCERM NC(=O)n1[n-]c(-c2ccc(F)cc2)c(N=Nc2cccnc2)c1=O ZINC000169307467 206549305 /nfs/dbraw/zinc/54/93/05/206549305.db2.gz UHNHJLIIMMJCLT-FMQUCBEESA-N -1 0 326.291 3.132 10 10 EGCERM CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC(=O)[O-])C1=O ZINC000000966743 452639415 /nfs/dbraw/zinc/63/94/15/452639415.db2.gz CVENVXMOOBHCIX-VYXXYXFFSA-N -1 0 333.434 3.309 10 10 EGCERM COc1ccc([C@@H](CO)[N@H+](C)Cc2cc(Cl)c(F)cc2[O-])cc1 ZINC000295415870 455848391 /nfs/dbraw/zinc/84/83/91/455848391.db2.gz RYCIZQWDOHWNKS-MRXNPFEDSA-N -1 0 339.794 3.359 10 10 EGCERM C[C@@H](NCc1c([O-])ccc(Cl)c1F)c1nnc2n1CCCCC2 ZINC000372776885 458332665 /nfs/dbraw/zinc/33/26/65/458332665.db2.gz QMGFXVZFIVWRBN-SNVBAGLBSA-N -1 0 338.814 3.353 10 10 EGCERM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccccc1Cl ZINC000016183795 1291169029 /nfs/dbraw/zinc/16/90/29/1291169029.db2.gz RPTKTZYGHSHWPB-JLHYYAGUSA-N -1 0 332.787 3.135 10 10 EGCERM CCc1nc(C)ncc1C(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001141737739 1378368606 /nfs/dbraw/zinc/36/86/06/1378368606.db2.gz GUGPSQIKLAOTPK-UHFFFAOYSA-N -1 0 340.210 3.290 10 10 EGCERM Cc1ccsc1/C=C1/SC(=S)N(CCCC(=O)[O-])C1=O ZINC000040938390 201090690 /nfs/dbraw/zinc/09/06/90/201090690.db2.gz HUTYTVJFMKAPCA-JXMROGBWSA-N -1 0 327.452 3.123 10 10 EGCERM C[C@H](CC(=O)NCc1cc([N+](=O)[O-])ccc1[O-])c1ccc(F)cc1 ZINC000058152224 454165509 /nfs/dbraw/zinc/16/55/09/454165509.db2.gz SKOJIQQLNUEKDT-LLVKDONJSA-N -1 0 332.331 3.250 10 10 EGCERM O=S(=O)([N-]c1ccc(O)c(F)c1)c1cnc(Cl)c(Cl)c1 ZINC000070330146 1292255696 /nfs/dbraw/zinc/25/56/96/1292255696.db2.gz ULTWJUMAPVQGJQ-UHFFFAOYSA-N -1 0 337.159 3.034 10 10 EGCERM O=C(NCc1cc(Cl)cc(Cl)c1[O-])N[C@H]1CO[C@H](C2CC2)C1 ZINC000858909180 1328888884 /nfs/dbraw/zinc/88/88/84/1328888884.db2.gz MPVJUBHWSXHSHT-YPMHNXCESA-N -1 0 345.226 3.066 10 10 EGCERM O=C(NCc1cc(Cl)cc(Cl)c1[O-])C1CC2(CSC2)C1 ZINC000868357910 1330273568 /nfs/dbraw/zinc/27/35/68/1330273568.db2.gz JQKMFRGSKKKXQN-UHFFFAOYSA-N -1 0 332.252 3.458 10 10 EGCERM O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C/c1ccc(N2CCCC2)cc1 ZINC001317850697 1385534076 /nfs/dbraw/zinc/53/40/76/1385534076.db2.gz SXSROZPNJCWEHS-VMPITWQZSA-N -1 0 339.351 3.459 10 10 EGCERM CCn1nc(C)c(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c1C ZINC000106143199 454682068 /nfs/dbraw/zinc/68/20/68/454682068.db2.gz GANJQAGDFMECPI-MHWRWJLKSA-N -1 0 341.390 3.377 10 10 EGCERM Cc1nnc([C@H](NCc2c([O-])ccc(Cl)c2F)c2ccccc2)[nH]1 ZINC000190941995 455411084 /nfs/dbraw/zinc/41/10/84/455411084.db2.gz RTEQPAJWCUARQI-MRXNPFEDSA-N -1 0 346.793 3.490 10 10 EGCERM Cc1cc(O)c(C[NH2+]C[C@H](n2cccn2)C(F)(F)F)c(Cl)c1 ZINC000527738530 459720157 /nfs/dbraw/zinc/72/01/57/459720157.db2.gz QCVDJUMNLAYUTR-ZDUSSCGKSA-N -1 0 333.741 3.444 10 10 EGCERM O=C(NCc1c(O)ccc2ccccc21)c1cccc([N+](=O)[O-])c1[O-] ZINC001304089607 1383829231 /nfs/dbraw/zinc/82/92/31/1383829231.db2.gz DCEMNEQHGRPFPZ-UHFFFAOYSA-N -1 0 338.319 3.089 10 10 EGCERM Cc1cc(CC(=O)NCCCCC(=O)[O-])c(C)n1-c1ccccc1 ZINC001333943956 1390446455 /nfs/dbraw/zinc/44/64/55/1390446455.db2.gz DADONJFTSIRGMP-UHFFFAOYSA-N -1 0 328.412 3.008 10 10 EGCERM C[C@@H](NC(=O)NCc1cccc(Br)c1O)C1(C)CC1 ZINC001351603176 1391655850 /nfs/dbraw/zinc/65/58/50/1391655850.db2.gz YTCJAKRYSHHIQN-SECBINFHSA-N -1 0 327.222 3.143 10 10 EGCERM CCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2[O-])SC1=S ZINC000005298140 452856189 /nfs/dbraw/zinc/85/61/89/452856189.db2.gz UNSMONWJLBZONB-DHZHZOJOSA-N -1 0 338.410 3.302 10 10 EGCERM Cn1cc([C@@H]2CCCN2Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])cn1 ZINC000131857316 454291318 /nfs/dbraw/zinc/29/13/18/454291318.db2.gz XNZIHXOFNOWQBN-ZDUSSCGKSA-N -1 0 336.779 3.024 10 10 EGCERM CCOC(=O)[C@@H](NCc1cc(Cl)cc(C)c1O)c1cccc(O)c1 ZINC000191517420 455493416 /nfs/dbraw/zinc/49/34/16/455493416.db2.gz VCGVWSLQYAFEKR-INIZCTEOSA-N -1 0 349.814 3.454 10 10 EGCERM CC[C@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@@]2(CCOC2)O1 ZINC000376635787 458358430 /nfs/dbraw/zinc/35/84/30/458358430.db2.gz ZDBFWACDCJLXSA-XJKSGUPXSA-N -1 0 346.254 3.469 10 10 EGCERM O=C([O-])CCN1C(=O)/C(=C\c2cc3ccccc3o2)SC1=S ZINC000011291041 453316095 /nfs/dbraw/zinc/31/60/95/453316095.db2.gz KSMLCXVTHWDYSA-XYOKQWHBSA-N -1 0 333.390 3.109 10 10 EGCERM C[C@H](Nc1ccc(N2CCCC2)nc1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000273354349 456225359 /nfs/dbraw/zinc/22/53/59/456225359.db2.gz CGNWBIXVBMPKRJ-LBPRGKRZSA-N -1 0 328.372 3.469 10 10 EGCERM C[C@@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@@]2(CCO[C@H](C)C2)O1 ZINC000366813512 457901800 /nfs/dbraw/zinc/90/18/00/457901800.db2.gz WNEZAPXYQQVQQA-XNJGSVPQSA-N -1 0 325.836 3.204 10 10 EGCERM CC[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@@]2(CCOC2)O1 ZINC000376635786 458357931 /nfs/dbraw/zinc/35/79/31/458357931.db2.gz ZDBFWACDCJLXSA-CZUORRHYSA-N -1 0 346.254 3.469 10 10 EGCERM COc1cc(C)c([N-]S(=O)(=O)c2cccc3nsnc32)cc1C ZINC000584270068 459695942 /nfs/dbraw/zinc/69/59/42/459695942.db2.gz LIZVADCLKKLJPB-UHFFFAOYSA-N -1 0 349.437 3.118 10 10 EGCERM O=C1[N-]N(c2ccc(F)c(Cl)c2)C(=O)/C1=C/C=C\c1ccco1 ZINC000033308076 518202601 /nfs/dbraw/zinc/20/26/01/518202601.db2.gz FLHSBPLXENYFQO-JGYCKIASSA-N -1 0 332.718 3.090 10 10 EGCERM COc1ccc(C)cc1[C@H](C)NC(=O)NCc1c(O)cccc1F ZINC000913936585 1319183650 /nfs/dbraw/zinc/18/36/50/1319183650.db2.gz SOVBHGVDRYXFEM-LBPRGKRZSA-N -1 0 332.375 3.409 10 10 EGCERM O=C(NCC(F)(F)c1ccc(F)cc1F)c1c(F)ccc(O)c1O ZINC001184226325 1387416730 /nfs/dbraw/zinc/41/67/30/1387416730.db2.gz RBTVPDLDICIPFX-UHFFFAOYSA-N -1 0 347.239 3.037 10 10 EGCERM CN(C)c1ccc(NC(=O)c2cccc(O)c2O)cc1C(F)(F)F ZINC001142341463 1378433872 /nfs/dbraw/zinc/43/38/72/1378433872.db2.gz RBUSYXYKAGBISN-UHFFFAOYSA-N -1 0 340.301 3.435 10 10 EGCERM Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000016904048 201981536 /nfs/dbraw/zinc/98/15/36/201981536.db2.gz CAOLQMLJMQIFKP-JYRVWZFOSA-N -1 0 344.417 3.427 10 10 EGCERM CCn1nc(C)c(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c1C ZINC000004177814 452794805 /nfs/dbraw/zinc/79/48/05/452794805.db2.gz GANJQAGDFMECPI-YBEGLDIGSA-N -1 0 341.390 3.377 10 10 EGCERM Cc1ccc(C(=O)N2CC[C@](F)(c3ccccc3C)C2)c(O)c1O ZINC000374411375 457618690 /nfs/dbraw/zinc/61/86/90/457618690.db2.gz YVSRNVWHDIPBNO-LJQANCHMSA-N -1 0 329.371 3.426 10 10 EGCERM [O-]c1c(Cl)cc(Cl)cc1CN1CCN(c2nccs2)CC1 ZINC000123581347 1293448896 /nfs/dbraw/zinc/44/88/96/1293448896.db2.gz POZVKHKHDPQDII-UHFFFAOYSA-N -1 0 344.267 3.478 10 10 EGCERM CN(Cc1ccns1)Cc1cc(Br)cc(F)c1[O-] ZINC000895452471 1309344821 /nfs/dbraw/zinc/34/48/21/1309344821.db2.gz WTJNMRNPFAHISV-UHFFFAOYSA-N -1 0 331.210 3.382 10 10 EGCERM COc1ccc(C)cc1[C@@H](C)NC(=O)NCc1c(O)cccc1F ZINC000913936584 1319183827 /nfs/dbraw/zinc/18/38/27/1319183827.db2.gz SOVBHGVDRYXFEM-GFCCVEGCSA-N -1 0 332.375 3.409 10 10 EGCERM CC(C)COC1CCN(c2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000917390985 1319798909 /nfs/dbraw/zinc/79/89/09/1319798909.db2.gz HZHBPWALDLVAJY-XQRVVYSFSA-N -1 0 348.399 3.334 10 10 EGCERM COCCC1(CNC(=O)NCc2c(O)cccc2F)CCCCC1 ZINC000922064010 1322446872 /nfs/dbraw/zinc/44/68/72/1322446872.db2.gz QDPQEHHKVPRQTJ-UHFFFAOYSA-N -1 0 338.423 3.318 10 10 EGCERM Cc1cc(CNC(=O)[C@@H]2CC[C@H](C(=O)[O-])C2)c(C)n1-c1ccccc1 ZINC000864173542 1329603697 /nfs/dbraw/zinc/60/36/97/1329603697.db2.gz CMTAAUGQRDOTSQ-CVEARBPZSA-N -1 0 340.423 3.211 10 10 EGCERM CC(C)n1ncc2c1[C@@H](NC(=O)NCc1c(O)cccc1F)CCC2 ZINC001119613371 1371375640 /nfs/dbraw/zinc/37/56/40/1371375640.db2.gz HHQKNGGCHIYQIS-HNNXBMFYSA-N -1 0 346.406 3.186 10 10 EGCERM O=C(Nc1ccc(F)c(Br)c1)c1c([O-])c(O)ccc1F ZINC001160908197 1382230238 /nfs/dbraw/zinc/23/02/38/1382230238.db2.gz NNVQCZHVLXBVMF-UHFFFAOYSA-N -1 0 344.111 3.391 10 10 EGCERM O=C(NCc1cc([N+](=O)[O-])ccc1[O-])C1(c2ccc(Cl)cc2)CC1 ZINC000035310684 213020079 /nfs/dbraw/zinc/02/00/79/213020079.db2.gz WNYJGRXYOUIBID-UHFFFAOYSA-N -1 0 346.770 3.302 10 10 EGCERM O=C([O-])CCCN1C(=O)/C(=C/C=C\c2ccccc2)SC1=S ZINC000006060395 452917246 /nfs/dbraw/zinc/91/72/46/452917246.db2.gz QQSOHHXEKGNSCC-NQDIDUCKSA-N -1 0 333.434 3.309 10 10 EGCERM Cc1cc(O)c(C[NH2+]C[C@@H](n2cccn2)C(F)(F)F)c(Cl)c1 ZINC000527738528 459720228 /nfs/dbraw/zinc/72/02/28/459720228.db2.gz QCVDJUMNLAYUTR-CYBMUJFWSA-N -1 0 333.741 3.444 10 10 EGCERM CCOC(=O)CC(C)(C)CC(=O)C(=O)c1c([O-])cccc1Cl ZINC001140198484 1378030391 /nfs/dbraw/zinc/03/03/91/1378030391.db2.gz FLEFBOZEKJQYIY-UHFFFAOYSA-N -1 0 326.776 3.167 10 10 EGCERM C[C@H]([NH2+][C@H]1CCCn2ncnc21)c1cc(Cl)c(Cl)cc1[O-] ZINC000192939620 455722466 /nfs/dbraw/zinc/72/24/66/455722466.db2.gz YPFGHTPHACKRTN-UFBFGSQYSA-N -1 0 327.215 3.476 10 10 EGCERM Cn1ncc(C(F)(F)F)c1C[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000858210579 1328711788 /nfs/dbraw/zinc/71/17/88/1328711788.db2.gz ASXAXHYVSPWRSI-UHFFFAOYSA-N -1 0 337.704 3.227 10 10 EGCERM CN(C)Cc1ccc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])o1 ZINC001141737818 1378368398 /nfs/dbraw/zinc/36/83/98/1378368398.db2.gz JKSDOUHAYMVMPC-UHFFFAOYSA-N -1 0 343.210 3.284 10 10 EGCERM CCOC(=O)[C@H](C(=O)NCc1cc(Cl)cc(Cl)c1[O-])C(C)C ZINC001160600673 1382149908 /nfs/dbraw/zinc/14/99/08/1382149908.db2.gz XHFNMIUFQOQPBM-LBPRGKRZSA-N -1 0 348.226 3.151 10 10 EGCERM Cc1ccc(C(=O)Nc2ccc(Oc3cccnn3)cc2)c(O)c1O ZINC001301428868 1383714216 /nfs/dbraw/zinc/71/42/16/1383714216.db2.gz ZIRZYIRKTCCVQZ-UHFFFAOYSA-N -1 0 337.335 3.241 10 10 EGCERM COC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100063985 219089788 /nfs/dbraw/zinc/08/97/88/219089788.db2.gz QJGOOFISESXSNF-ZBBYCGENSA-N -1 0 336.351 3.348 10 10 EGCERM C[C@@H](Nc1cccc(C(=O)NC2CC2)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000273427866 456229929 /nfs/dbraw/zinc/22/99/29/456229929.db2.gz KMZLQDICZDBBQS-LLVKDONJSA-N -1 0 341.367 3.366 10 10 EGCERM O=c1[n-]n2c([nH]c3c(c2=O)CCCC3)c1N=Nc1ccccc1F ZINC000334159019 456306492 /nfs/dbraw/zinc/30/64/92/456306492.db2.gz CBEZKHXPQVTDGB-UHFFFAOYSA-N -1 0 327.319 3.162 10 10 EGCERM CCN(Cc1ccc(N(C)C)cc1)C(=O)c1s[n-]c(=O)c1Cl ZINC000283174718 456727889 /nfs/dbraw/zinc/72/78/89/456727889.db2.gz XNMUUIJYUVUKCE-UHFFFAOYSA-N -1 0 339.848 3.230 10 10 EGCERM 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COc1cccc([C@H]2CN(Cc3cc(F)cc(F)c3[O-])CCO2)c1 ZINC000894000032 1306171402 /nfs/dbraw/zinc/17/14/02/1306171402.db2.gz FKIRTXVWVYADBS-QGZVFWFLSA-N -1 0 335.350 3.253 10 10 EGCERM COc1ccc(N2C(=O)CS[C@@H]2c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000037009173 202335939 /nfs/dbraw/zinc/33/59/39/202335939.db2.gz PLGJONVSHJBHNY-MRXNPFEDSA-N -1 0 346.364 3.088 10 10 EGCERM CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O ZINC000005900657 452910968 /nfs/dbraw/zinc/91/09/68/452910968.db2.gz YBPDCXMQUKPTKA-LCYFTJDESA-N -1 0 344.754 3.082 10 10 EGCERM Cc1ncc(CN2CCN(Cc3cccc(Cl)c3[O-])CC2)s1 ZINC000180080985 455128944 /nfs/dbraw/zinc/12/89/44/455128944.db2.gz GMIOTEFSMFHCHU-UHFFFAOYSA-N -1 0 337.876 3.128 10 10 EGCERM COc1ccc(N[C@@H](C)c2cc([N+](=O)[O-])ccc2[O-])c(OC)c1OC ZINC000273470749 456233247 /nfs/dbraw/zinc/23/32/47/456233247.db2.gz JPNAFBCFAWKGPX-JTQLQIEISA-N -1 0 348.355 3.499 10 10 EGCERM O=S(=O)([N-]c1ccc(Cl)c(F)c1)c1cccc2nsnc21 ZINC000614829316 460231005 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Cc1nnnn1-c1cccc(N[C@@H](C)c2ccc(F)c(F)c2[O-])c1 ZINC000187891791 455966125 /nfs/dbraw/zinc/96/61/25/455966125.db2.gz WFGMPCRIIGHMSV-VIFPVBQESA-N -1 0 331.326 3.128 10 10 EGCERM O=C(NCc1cc(Cl)cc(Cl)c1[O-])[C@@H]1CCCc2n[nH]cc21 ZINC000377087761 458458334 /nfs/dbraw/zinc/45/83/34/458458334.db2.gz BWJPVYBFHNTVNN-SNVBAGLBSA-N -1 0 340.210 3.158 10 10 EGCERM O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccoc3)SC2=S)c1 ZINC000727432295 574666686 /nfs/dbraw/zinc/66/66/86/574666686.db2.gz DDKLUGVSHOFNRJ-SDQBBNPISA-N -1 0 331.374 3.384 10 10 EGCERM COc1ccc(-c2csc([N-]S(=O)(=O)c3cccnc3)n2)cc1 ZINC000918188473 1319930679 /nfs/dbraw/zinc/93/06/79/1319930679.db2.gz XTMUAOPRGRFNDR-UHFFFAOYSA-N -1 0 347.421 3.015 10 10 EGCERM COc1ccc2c(c1)c1c(n2CC(=O)[N-]OCC(C)C)CCCC1 ZINC001183058069 1387256964 /nfs/dbraw/zinc/25/69/64/1387256964.db2.gz PAKTTWNIFMUHBE-UHFFFAOYSA-N -1 0 330.428 3.233 10 10 EGCERM CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc(F)cc(F)c1[O-] ZINC001136429090 1377391688 /nfs/dbraw/zinc/39/16/88/1377391688.db2.gz 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C[C@@H](Sc1ccccc1)C(=O)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000014015389 453497679 /nfs/dbraw/zinc/49/76/79/453497679.db2.gz ZXIGWUFEJPXQCE-LLVKDONJSA-N -1 0 332.381 3.097 10 10 EGCERM Nc1[n-]n2c(nc3c(c2=O)CCC3)c1N=Nc1cccc(Cl)c1 ZINC000334159042 456308038 /nfs/dbraw/zinc/30/80/38/456308038.db2.gz AANGHPAJPMERSQ-UHFFFAOYSA-N -1 0 328.763 3.162 10 10 EGCERM COc1cccc([C@@H]2CN(Cc3cc(F)cc(F)c3[O-])CCO2)c1 ZINC000894000031 1306170927 /nfs/dbraw/zinc/17/09/27/1306170927.db2.gz FKIRTXVWVYADBS-KRWDZBQOSA-N -1 0 335.350 3.253 10 10 EGCERM CCOC(=O)CC(C)(C)CC(=O)C(=O)c1ccc(Cl)cc1[O-] ZINC001140198433 1378030601 /nfs/dbraw/zinc/03/06/01/1378030601.db2.gz CVCAYTMCNGPLQF-UHFFFAOYSA-N -1 0 326.776 3.167 10 10 EGCERM CSc1nccnc1C(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001141737871 1378368800 /nfs/dbraw/zinc/36/88/00/1378368800.db2.gz KZCHBPFAJYNTNC-UHFFFAOYSA-N -1 0 344.223 3.141 10 10 EGCERM Cc1n[nH]c(C(=O)NCc2ccc(N(C)C3CCCCC3)cc2)c1[O-] ZINC001142528132 1378454409 /nfs/dbraw/zinc/45/44/09/1378454409.db2.gz JQLIFDCCQOKZGV-UHFFFAOYSA-N -1 0 342.443 3.123 10 10 EGCERM Cc1cc(C(=O)N2CCC(C(=O)[O-])CC2)c(C)n1-c1cccc(F)c1 ZINC000237676780 242748465 /nfs/dbraw/zinc/74/84/65/242748465.db2.gz IYQGLZUBGUDEDY-UHFFFAOYSA-N -1 0 344.386 3.170 10 10 EGCERM CO[C@H](C)c1noc(CN(C)Cc2cc(Cl)cc(Cl)c2[O-])n1 ZINC000271178896 456156266 /nfs/dbraw/zinc/15/62/66/456156266.db2.gz BTUYQVKDGFBULG-MRVPVSSYSA-N -1 0 346.214 3.421 10 10 EGCERM Cc1nc(Cl)sc1S(=O)(=O)[N-]c1ccc(O)c(Cl)c1 ZINC000225613541 1296137449 /nfs/dbraw/zinc/13/74/49/1296137449.db2.gz KIDHDORLHYTLKK-UHFFFAOYSA-N -1 0 339.225 3.265 10 10 EGCERM CCOC(=O)[C@@H](C(=O)NCc1cc(Cl)cc(Cl)c1[O-])C(C)C ZINC001160600672 1382150350 /nfs/dbraw/zinc/15/03/50/1382150350.db2.gz XHFNMIUFQOQPBM-GFCCVEGCSA-N -1 0 348.226 3.151 10 10 EGCERM O=C([O-])C[C@@H]([NH2+]Cc1cc(Cl)cc(Cl)c1[O-])C1CCOCC1 ZINC001321863168 1386999111 /nfs/dbraw/zinc/99/91/11/1386999111.db2.gz LLJLAOXQPPAJTK-CYBMUJFWSA-N -1 0 348.226 3.059 10 10 EGCERM 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CCN(CC)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC001136300012 1377374316 /nfs/dbraw/zinc/37/43/16/1377374316.db2.gz CNBWGBYQAKGEKA-UHFFFAOYSA-N -1 0 343.383 3.077 10 10 EGCERM O=C(NCc1c(O)cccc1F)c1ccn(-c2ccc(Cl)cc2)n1 ZINC001156170498 1380535301 /nfs/dbraw/zinc/53/53/01/1380535301.db2.gz OJDKASMULJQTEI-UHFFFAOYSA-N -1 0 345.761 3.300 10 10 EGCERM O=S(=O)([N-]c1nc(-c2ccccn2)cs1)c1cccc(F)c1 ZINC000057690210 454140312 /nfs/dbraw/zinc/14/03/12/454140312.db2.gz XFSGEHFGUFWPLB-UHFFFAOYSA-N -1 0 335.385 3.145 10 10 EGCERM CCN(Cc1cc(Br)ccc1O)C(=O)[C@@]1(C)CCCO1 ZINC000121005127 454375941 /nfs/dbraw/zinc/37/59/41/454375941.db2.gz RPHLMMPJVLQKBW-OAHLLOKOSA-N -1 0 342.233 3.072 10 10 EGCERM COc1c(O)c(C[NH2+][C@H]2COc3c2ccc(C)c3C)ccc1[N+](=O)[O-] ZINC000278924796 455852611 /nfs/dbraw/zinc/85/26/11/455852611.db2.gz VIOSDQJFGYTDDO-AWEZNQCLSA-N -1 0 344.367 3.149 10 10 EGCERM C[C@@H]1C[C@@]2(CCO1)C[N@@H+](Cc1cccc(Cl)c1[O-])C[C@H](C)O2 ZINC000366813509 457901164 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EGCERM CCN(c1cccc(F)c1)S(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000753015095 574823162 /nfs/dbraw/zinc/82/31/62/574823162.db2.gz AXOODDZNAXLPHI-UHFFFAOYSA-N -1 0 331.315 3.025 10 10 EGCERM C[C@@]1(C(F)(F)F)CCN(c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000871867120 1296579574 /nfs/dbraw/zinc/57/95/74/1296579574.db2.gz CTJSBIDCRHPYSV-LYKUJDHUSA-N -1 0 344.289 3.471 10 10 EGCERM CC(C)(C)c1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)s1 ZINC000269281726 455827154 /nfs/dbraw/zinc/82/71/54/455827154.db2.gz FWDVYNUDOJCGJK-TWGQIWQCSA-N -1 0 341.479 3.331 10 10 EGCERM CC[C@@H]1COCCN1Cc1cc(Cl)cc(Br)c1[O-] ZINC000708141150 1298238314 /nfs/dbraw/zinc/23/83/14/1298238314.db2.gz QMVLIWOVDZIHSL-LLVKDONJSA-N -1 0 334.641 3.419 10 10 EGCERM O=C(NCc1c(O)cccc1F)c1ccc(O[C@H]2CC2(F)F)cc1 ZINC001156170004 1380535298 /nfs/dbraw/zinc/53/52/98/1380535298.db2.gz BLAKXJLARGITTB-HNNXBMFYSA-N -1 0 337.297 3.248 10 10 EGCERM CO[C@H]1CC[C@@H](NC(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC001342429537 1390611752 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C[C@@H]1CC(F)(F)CCN1c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000863481037 1329557558 /nfs/dbraw/zinc/55/75/58/1329557558.db2.gz YFMROEQTBYJZID-RXNUUUNCSA-N -1 0 326.299 3.317 10 10 EGCERM C[C@@H]1CC(F)(F)CCN1c1ccc(/C=C\C(=O)[O-])cc1[N+](=O)[O-] ZINC000863481038 1329557604 /nfs/dbraw/zinc/55/76/04/1329557604.db2.gz YFMROEQTBYJZID-TZGMSPROSA-N -1 0 326.299 3.317 10 10 EGCERM Cc1cc(CC(=O)NOCc2cccnc2)c(C)n1-c1ccccc1 ZINC001151459593 1379722032 /nfs/dbraw/zinc/72/20/32/1379722032.db2.gz VDGLUKZZVSIUEX-UHFFFAOYSA-N -1 0 335.407 3.280 10 10 EGCERM COc1cc(C2(C(=O)NCc3c(O)cccc3F)CC2)ccc1C ZINC001156170603 1380535600 /nfs/dbraw/zinc/53/56/00/1380535600.db2.gz QXOLBLGOLKWREB-UHFFFAOYSA-N -1 0 329.371 3.196 10 10 EGCERM CO[C@@H]1CC[C@H](NC(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC001342429539 1390611619 /nfs/dbraw/zinc/61/16/19/1390611619.db2.gz HNWIMSCRYXEVFB-WDEREUQCSA-N -1 0 333.215 3.066 10 10 EGCERM O=S(=O)([N-]c1nc(-c2ccccn2)cs1)c1ccc(F)cc1 ZINC000057690207 214441139 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O=C(c1cccc(O)c1O)N1CC[C@H](Cc2ccc(F)c(F)c2)C1 ZINC000375680991 458016758 /nfs/dbraw/zinc/01/67/58/458016758.db2.gz WXSIBXKZVNPDKK-GFCCVEGCSA-N -1 0 333.334 3.081 10 10 EGCERM C[C@@H](Nc1cccc(-n2nccn2)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000864023608 1329593955 /nfs/dbraw/zinc/59/39/55/1329593955.db2.gz SFHNXHJZFUCPBY-LLVKDONJSA-N -1 0 325.328 3.054 10 10 EGCERM CC(C)C1(S(=O)(=O)NCc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000867271080 1330190384 /nfs/dbraw/zinc/19/03/84/1330190384.db2.gz VGBDLZZROLRPRH-UHFFFAOYSA-N -1 0 338.256 3.307 10 10 EGCERM O=C(NCc1c(O)cccc1F)c1ccc2[nH]c(C(F)F)nc2c1 ZINC001156170160 1380535374 /nfs/dbraw/zinc/53/53/74/1380535374.db2.gz HSEKJTKRKQXNDD-UHFFFAOYSA-N -1 0 335.285 3.275 10 10 EGCERM Cc1ccc(-n2cc(NC(=O)c3c([O-])c(O)ccc3F)cn2)c(C)c1 ZINC001306827276 1383907547 /nfs/dbraw/zinc/90/75/47/1383907547.db2.gz KHJISISFJBCOBW-UHFFFAOYSA-N -1 0 341.342 3.292 10 10 EGCERM CN(CC(=O)Nc1ccccc1Cl)Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000069488914 282357829 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CO[C@@H]1CC[C@@H](NC(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC001342429536 1390611725 /nfs/dbraw/zinc/61/17/25/1390611725.db2.gz HNWIMSCRYXEVFB-GHMZBOCLSA-N -1 0 333.215 3.066 10 10 EGCERM CO[C@@H](C)c1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000192719600 455677415 /nfs/dbraw/zinc/67/74/15/455677415.db2.gz CCWPDOMBEDNDGV-JTQLQIEISA-N -1 0 349.437 3.200 10 10 EGCERM C[C@H](Nc1cccc(C(=O)NC2CC2)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000273427869 456229888 /nfs/dbraw/zinc/22/98/88/456229888.db2.gz KMZLQDICZDBBQS-NSHDSACASA-N -1 0 341.367 3.366 10 10 EGCERM Cc1ccc(C(=O)N2CC[C@@](F)(c3ccccc3C)C2)c(O)c1O ZINC000374411374 457618302 /nfs/dbraw/zinc/61/83/02/457618302.db2.gz YVSRNVWHDIPBNO-IBGZPJMESA-N -1 0 329.371 3.426 10 10 EGCERM C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1NC(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000528272503 459801288 /nfs/dbraw/zinc/80/12/88/459801288.db2.gz BBTRHQJFFXLBIU-VXFNFUGZSA-N -1 0 347.242 3.310 10 10 EGCERM CN(C)c1cccc([N-]S(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 ZINC000161164357 1294285464 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[O-]c1c(Cl)cccc1CN1CCn2cnc(C(F)(F)F)c2C1 ZINC000895561785 1309402743 /nfs/dbraw/zinc/40/27/43/1309402743.db2.gz HNTFIHJHRYOWPT-UHFFFAOYSA-N -1 0 331.725 3.277 10 10 EGCERM O=C(NCc1cc(Cl)cc(Cl)c1[O-])N[C@@H]1CO[C@@H](C2CC2)C1 ZINC000858909179 1328889133 /nfs/dbraw/zinc/88/91/33/1328889133.db2.gz MPVJUBHWSXHSHT-WCQYABFASA-N -1 0 345.226 3.066 10 10 EGCERM O=C([O-])c1ccc(C=C2SC(Nc3ccc(O)cc3)=NC2=O)cc1 ZINC000038802646 213227212 /nfs/dbraw/zinc/22/72/12/213227212.db2.gz WZAUQEYPWZXSTB-NTEUORMPSA-N -1 0 340.360 3.173 10 10 EGCERM O=c1oc2c(ccc([O-])c2CN2CCCOC2)cc1-c1ccccc1 ZINC000094993435 218272146 /nfs/dbraw/zinc/27/21/46/218272146.db2.gz BRPBLVGNQDZQIS-UHFFFAOYSA-N -1 0 337.375 3.345 10 10 EGCERM COC(=O)c1ccccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000013658713 453479044 /nfs/dbraw/zinc/47/90/44/453479044.db2.gz HLQXYIORVIMPJT-VBKFSLOCSA-N -1 0 335.363 3.192 10 10 EGCERM O=C(NCc1ccc(N2CCCC2)cc1)c1s[n-]c(=O)c1Cl ZINC000283147791 456722813 /nfs/dbraw/zinc/72/28/13/456722813.db2.gz VSTJVZVCESXYCM-UHFFFAOYSA-N -1 0 337.832 3.032 10 10 EGCERM [O-]c1c(Br)cc(Cl)cc1CN1CCn2ccnc2C1 ZINC000708140291 1298237846 /nfs/dbraw/zinc/23/78/46/1298237846.db2.gz KWPSYQYSLAJUMV-UHFFFAOYSA-N -1 0 342.624 3.020 10 10 EGCERM C[C@H]1C[C@H]1c1noc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])n1 ZINC000865998123 1329757931 /nfs/dbraw/zinc/75/79/31/1329757931.db2.gz WCVQHUVTQCQSSZ-IMTBSYHQSA-N -1 0 342.182 3.135 10 10 EGCERM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cc2cc(O)c(O)cc2s1 ZINC001153455565 1380080134 /nfs/dbraw/zinc/08/01/34/1380080134.db2.gz NJUAYEVTAQCWKF-UHFFFAOYSA-N -1 0 346.320 3.179 10 10 EGCERM O=C(NCCc1ccc(F)cc1Cl)c1c(F)ccc(O)c1O ZINC001306539451 1383895424 /nfs/dbraw/zinc/89/54/24/1383895424.db2.gz OZYDWNMZZJWFOW-UHFFFAOYSA-N -1 0 327.714 3.002 10 10 EGCERM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000004661093 452812298 /nfs/dbraw/zinc/81/22/98/452812298.db2.gz NCZDABPFOCBIHH-YBEGLDIGSA-N -1 0 345.358 3.143 10 10 biogenic EGCERM C[C@@H]([NH2+][C@@H]1CCCn2ncnc21)c1cc(Cl)c(Cl)cc1[O-] ZINC000192939606 455722717 /nfs/dbraw/zinc/72/27/17/455722717.db2.gz YPFGHTPHACKRTN-PRHODGIISA-N -1 0 327.215 3.476 10 10 EGCERM O=c1[n-]n2c([nH]c3c(c2=O)CCC3)c1N=Nc1cccc(Cl)c1 ZINC000334159032 456307108 /nfs/dbraw/zinc/30/71/08/456307108.db2.gz QXEIKYKOOSHBSW-UHFFFAOYSA-N -1 0 329.747 3.286 10 10 EGCERM CCOc1cc(C)ccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000518996602 458907414 /nfs/dbraw/zinc/90/74/14/458907414.db2.gz DMLOCYCJEYCHCB-UHFFFAOYSA-N -1 0 349.437 3.199 10 10 EGCERM O=S(=O)([N-]c1ccc(O)c(F)c1)c1ccccc1Br ZINC000085200982 1292719061 /nfs/dbraw/zinc/71/90/61/1292719061.db2.gz NANGSXYBEZVJSI-UHFFFAOYSA-N -1 0 346.177 3.095 10 10 EGCERM O=C(NCc1cc(Cl)cc(Cl)c1[O-])[C@H]1Cc2cccnc2C1 ZINC001347067807 1390998191 /nfs/dbraw/zinc/99/81/91/1390998191.db2.gz WTHSHHAPLXTTOF-JTQLQIEISA-N -1 0 337.206 3.125 10 10 EGCERM