smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1[n-]c(=O)c(C(=O)N2CCCc3cc(F)ccc32)cc1C#N ZINC000097046545 295688280 /nfs/dbraw/zinc/68/82/80/295688280.db2.gz PMHLLOOWBMYNMZ-UHFFFAOYSA-N -1 0 343.383 3.113 10 30 EGEERM N#CC(c1nc2ccccc2s1)=C1[N-]S(=O)(=O)c2ccccc21 ZINC000005738937 283064598 /nfs/dbraw/zinc/06/45/98/283064598.db2.gz NGOSNGYZEAGSHJ-NSHDSACASA-N -1 0 339.401 3.095 10 30 EGEERM O=C(N=S(=O)([O-])c1ccc(Cl)cc1)Nc1ccc(F)cc1 ZINC000026476640 202143667 /nfs/dbraw/zinc/14/36/67/202143667.db2.gz KAZQJJFKRSIYAQ-UHFFFAOYSA-N -1 0 328.752 3.194 10 30 EGEERM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccccc2)cc1 ZINC000033315919 202257370 /nfs/dbraw/zinc/25/73/70/202257370.db2.gz MVBNPJFGLVCAJF-GHXNOFRVSA-N -1 0 344.392 3.004 10 30 EGEERM N#CCCn1cc(/C=C/C(=O)[O-])c(-c2ccc(Br)cc2)n1 ZINC000003355977 201567765 /nfs/dbraw/zinc/56/77/65/201567765.db2.gz UVYRDPRNQLZOGL-QPJJXVBHSA-N -1 0 346.184 3.324 10 30 EGEERM COc1ccc(C(C)=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000004737962 201614930 /nfs/dbraw/zinc/61/49/30/201614930.db2.gz AAVXKJCTCASMIS-SRZZPIQSSA-N -1 0 332.367 3.351 10 30 EGEERM CCCCCS(=O)(=O)[N-]C(=O)Cc1csc([C@H](C)OCC)n1 ZINC000071910314 203147710 /nfs/dbraw/zinc/14/77/10/203147710.db2.gz ZZZNMVAXDOGVSA-NSHDSACASA-N -1 0 348.490 3.260 10 30 EGEERM O=C([O-])c1ccc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)cc1 ZINC000096920220 203900823 /nfs/dbraw/zinc/90/08/23/203900823.db2.gz NRKOBTJAEOYFQW-FLIBITNWSA-N -1 0 335.359 3.408 10 30 EGEERM CCCN(Cc1ccc(C#N)cc1)C(=O)c1s[n-]c(=O)c1Cl ZINC000283089221 266050641 /nfs/dbraw/zinc/05/06/41/266050641.db2.gz WGGBRVUKIBOIRU-UHFFFAOYSA-N -1 0 335.816 3.426 10 30 EGEERM CN(/N=C/c1cc(Cl)cc(Cl)c1[O-])c1ccc([N+](=O)[O-])cn1 ZINC000004306343 452799832 /nfs/dbraw/zinc/79/98/32/452799832.db2.gz OKZNNWFGJDXWMM-UBKPWBPPSA-N -1 0 341.154 3.473 10 30 EGEERM C=CC[C@H]1N(C(=O)C[C@@]2(C(=O)[O-])CCSC2)CCCC1(C)C ZINC000634936935 460616738 /nfs/dbraw/zinc/61/67/38/460616738.db2.gz WSBXADWTUMQJTO-DYVFJYSZSA-N -1 0 325.474 3.178 10 30 EGEERM C[C@@H](Cc1cccs1)C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000076759300 454034864 /nfs/dbraw/zinc/03/48/64/454034864.db2.gz HNHQMVHIOAYAKI-LBPRGKRZSA-N -1 0 348.449 3.285 10 30 EGEERM CCCC[C@H]1CCC[C@H]1NC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000069541336 454118136 /nfs/dbraw/zinc/11/81/36/454118136.db2.gz SBKRXCMFWGZSKQ-SMDDNHRTSA-N -1 0 333.457 3.469 10 30 EGEERM N#Cc1cn(-c2ccc(C(=O)[O-])cc2)c2ncc(Br)cc12 ZINC000095938134 454233442 /nfs/dbraw/zinc/23/34/42/454233442.db2.gz MMURSXLJRZCQIV-UHFFFAOYSA-N -1 0 342.152 3.358 10 30 EGEERM N#Cc1nc(NC(=O)[C@@H]2C[C@H]2c2cccc3ccccc32)[n-]c1C#N ZINC000107761839 454772656 /nfs/dbraw/zinc/77/26/56/454772656.db2.gz FSEVHFDNCJUTMJ-LSDHHAIUSA-N -1 0 327.347 3.048 10 30 EGEERM CSCc1cccc(NC(=O)c2cc(C#N)c(SC)[n-]c2=O)c1 ZINC000109700820 454833992 /nfs/dbraw/zinc/83/39/92/454833992.db2.gz WHBBOTGKFJZZJS-UHFFFAOYSA-N -1 0 345.449 3.084 10 30 EGEERM C=CCOc1ccc(C(=O)N[C@@H](C)c2nc(C)c(C(=O)[O-])s2)cc1 ZINC000237613672 455198516 /nfs/dbraw/zinc/19/85/16/455198516.db2.gz AJSBPLZOJXOLPL-NSHDSACASA-N -1 0 346.408 3.206 10 30 EGEERM C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cc(F)c([O-])c(F)c1 ZINC000186716123 455826941 /nfs/dbraw/zinc/82/69/41/455826941.db2.gz BDXYFIDMRPTSOT-UHFFFAOYSA-N -1 0 348.305 3.407 10 30 EGEERM N#Cc1cccc(CN=c2[n-]nc(C(F)(F)C(F)(F)F)s2)c1 ZINC000601065267 460696928 /nfs/dbraw/zinc/69/69/28/460696928.db2.gz ZLUFGEGEYMKCLK-UHFFFAOYSA-N -1 0 334.273 3.098 10 30 EGEERM CCc1ccc(S(=O)(=O)[N-]c2ccccc2O[C@@H](C)C#N)s1 ZINC000272456588 455956687 /nfs/dbraw/zinc/95/66/87/455956687.db2.gz NMEBYHXOXYXINK-NSHDSACASA-N -1 0 336.438 3.402 10 30 EGEERM C=C[C@H]1CCCCN1C(=O)N[C@H](CCC(=O)[O-])Cc1ccccc1 ZINC000263379312 456138746 /nfs/dbraw/zinc/13/87/46/456138746.db2.gz COZNMHOPDRIWJE-SJORKVTESA-N -1 0 330.428 3.213 10 30 EGEERM C=CCN(Cc1ccccc1F)C(=O)c1cccc([O-])c1[N+](=O)[O-] ZINC000343129721 456422218 /nfs/dbraw/zinc/42/22/18/456422218.db2.gz KKOKUMKNZBVUJV-UHFFFAOYSA-N -1 0 330.315 3.268 10 30 EGEERM C=CCCO[C@H](C)C(=O)NCc1c(C(=O)[O-])sc2ccsc21 ZINC000362808344 457103680 /nfs/dbraw/zinc/10/36/80/457103680.db2.gz ZTJWAFLHOMXOAF-SECBINFHSA-N -1 0 339.438 3.258 10 30 EGEERM CCCc1nc(=NC(=O)Nc2cccc(OCCCC#N)c2)s[n-]1 ZINC000350998574 457214387 /nfs/dbraw/zinc/21/43/87/457214387.db2.gz NUBHCNFKENISQO-UHFFFAOYSA-N -1 0 345.428 3.239 10 30 EGEERM N#CC(=C([O-])c1cnc(-c2ccc(F)c(F)c2)s1)c1ccncn1 ZINC000354468340 457243348 /nfs/dbraw/zinc/24/33/48/457243348.db2.gz NGAIWPVMNBLSCH-SNVBAGLBSA-N -1 0 342.330 3.368 10 30 EGEERM C=CCC1(C(=O)Nc2ccc3c(ccn3CC(=O)[O-])c2)CCOCC1 ZINC000425238346 457468798 /nfs/dbraw/zinc/46/87/98/457468798.db2.gz IVZREILJXCYHHJ-UHFFFAOYSA-N -1 0 342.395 3.037 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)NCC[C@@H]2CCCC[C@@H]2C)cc1C#N ZINC000358532124 458058985 /nfs/dbraw/zinc/05/89/85/458058985.db2.gz HKSRJVUCTRLXTJ-RYUDHWBXSA-N -1 0 333.457 3.327 10 30 EGEERM C=CCSc1ccccc1C(=O)N=c1cc(C(F)(F)F)[n-][nH]1 ZINC000362415271 458162469 /nfs/dbraw/zinc/16/24/69/458162469.db2.gz BHRIKQUJSIKVFX-UHFFFAOYSA-N -1 0 327.331 3.381 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)N[C@@H]2CCC[C@H]2C(C)(C)C)cc1C#N ZINC000412829329 458285059 /nfs/dbraw/zinc/28/50/59/458285059.db2.gz UHOXUQZFZKFSDV-CHWSQXEVSA-N -1 0 333.457 3.325 10 30 EGEERM CC(C)c1csc([N-]S(=O)(=O)c2ccc(C#N)cc2F)n1 ZINC000525212883 459428697 /nfs/dbraw/zinc/42/86/97/459428697.db2.gz PHYZPWXNDPBPRZ-UHFFFAOYSA-N -1 0 325.390 3.078 10 30 EGEERM CCOC(=O)c1csc(C(C#N)=C([O-])c2oc(CC)cc2C)n1 ZINC000487914364 459535952 /nfs/dbraw/zinc/53/59/52/459535952.db2.gz QMEZHDPZMOKJOK-LLVKDONJSA-N -1 0 332.381 3.274 10 30 EGEERM N#Cc1cnccc1CSc1n[n-]c(=NC2CCCCC2)s1 ZINC000592343123 459576445 /nfs/dbraw/zinc/57/64/45/459576445.db2.gz FNYZUAPAKBOFLB-UHFFFAOYSA-N -1 0 331.470 3.264 10 30 EGEERM CC(C)(C)c1nc(=NC(=O)NC(C)(C)c2cccc(C#N)c2)s[n-]1 ZINC000596728475 459743355 /nfs/dbraw/zinc/74/33/55/459743355.db2.gz ZKLULZHAYSGUHF-UHFFFAOYSA-N -1 0 343.456 3.186 10 30 EGEERM N#CCCCCNC(=O)N=c1ccc(-c2ccc(Cl)s2)n[n-]1 ZINC000597018453 459819596 /nfs/dbraw/zinc/81/95/96/459819596.db2.gz DLLZBWNXPYNPDK-UHFFFAOYSA-N -1 0 335.820 3.096 10 30 EGEERM CC(C)c1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C#N)cc2)no1 ZINC000593277558 459827460 /nfs/dbraw/zinc/82/74/60/459827460.db2.gz WTVZBGGHBUNXHC-UHFFFAOYSA-N -1 0 333.413 3.400 10 30 EGEERM CC(C)(C)n1cc(C#N)c(=NC(=O)c2cscc2C(F)(F)F)[n-]1 ZINC000598817043 460048911 /nfs/dbraw/zinc/04/89/11/460048911.db2.gz FYRRRWGOFGOEDX-UHFFFAOYSA-N -1 0 342.346 3.264 10 30 EGEERM N#Cc1ccnc([N-]S(=O)(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000618609876 460084452 /nfs/dbraw/zinc/08/44/52/460084452.db2.gz ZEPOFUYDVUIVCK-UHFFFAOYSA-N -1 0 342.207 3.202 10 30 EGEERM C=CC[C@H]1CCN(C(=O)N=c2[n-]nc(Cc3ccccc3F)s2)C1 ZINC000626373269 460500365 /nfs/dbraw/zinc/50/03/65/460500365.db2.gz OKAWXODPWMUHCE-LBPRGKRZSA-N -1 0 346.431 3.120 10 30 EGEERM C=C(C)C[C@@H](NC(=O)NCc1c(OC)ccc2ccccc21)C(=O)[O-] ZINC000630467344 461140876 /nfs/dbraw/zinc/14/08/76/461140876.db2.gz ANJVZNINNUPDBH-MRXNPFEDSA-N -1 0 342.395 3.067 10 30 EGEERM C=C(C)C[C@@H](NC(=O)Nc1ccc(CC(F)(F)F)cc1)C(=O)[O-] ZINC000630547997 461181610 /nfs/dbraw/zinc/18/16/10/461181610.db2.gz QMZLGWLMFFEUSX-GFCCVEGCSA-N -1 0 330.306 3.332 10 30 EGEERM C=C(C)C[C@H](NC(=O)Nc1cc(F)c(SC)c(F)c1)C(=O)[O-] ZINC000630548012 461183767 /nfs/dbraw/zinc/18/37/67/461183767.db2.gz RHOODTLWRVEVEF-NSHDSACASA-N -1 0 330.356 3.228 10 30 EGEERM N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)CCCc1ccccc1 ZINC000048506389 526738990 /nfs/dbraw/zinc/73/89/90/526738990.db2.gz HOCNELWKPIUBJP-UHFFFAOYSA-N -1 0 342.420 3.367 10 30 EGEERM CCCCCCNC(=O)C(C#N)=C([O-])c1cc(OC)c(OC)cc1C ZINC000119924918 1293294722 /nfs/dbraw/zinc/29/47/22/1293294722.db2.gz KUGRDSDPNWMULX-HNNXBMFYSA-N -1 0 346.427 3.031 10 30 EGEERM CC(C)Cn1cc(C([O-])=C(C#N)C(=O)c2nccn2C)c2ccccc21 ZINC000123056227 1293433124 /nfs/dbraw/zinc/43/31/24/1293433124.db2.gz VDPQPUHDWVYFTH-HNNXBMFYSA-N -1 0 348.406 3.236 10 30 EGEERM C[C@@H]1C[C@H](C(=O)C(C#N)=C([O-])c2cc3c(s2)CCCC3)[C@H](C)O1 ZINC000870454571 1295881623 /nfs/dbraw/zinc/88/16/23/1295881623.db2.gz MFDWHZWASVGKEP-UVLXDEKHSA-N -1 0 331.437 3.332 10 30 EGEERM C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2c2cccc3ccccc32)CC1 ZINC000870832786 1296107851 /nfs/dbraw/zinc/10/78/51/1296107851.db2.gz QKEBUBQHKSZFOC-IAGOWNOFSA-N -1 0 341.432 3.108 10 30 EGEERM C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2C[C@@H](C)c3c2cccc3C)CC1 ZINC000870835704 1296109478 /nfs/dbraw/zinc/10/94/78/1296109478.db2.gz JOXMAYZFHNLMFI-ZIAGYGMSSA-N -1 0 333.453 3.141 10 30 EGEERM C=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1CC[C@H](CCC(=O)[O-])O1 ZINC000872739665 1297080943 /nfs/dbraw/zinc/08/09/43/1297080943.db2.gz MGKHJBMCTUPPBZ-SJORKVTESA-N -1 0 331.412 3.004 10 30 EGEERM C[C@H](C#N)CN(Cc1cc(Br)cc(F)c1[O-])C1CC1 ZINC000894085819 1306209927 /nfs/dbraw/zinc/20/99/27/1306209927.db2.gz URKFIWJSILENMA-SECBINFHSA-N -1 0 327.197 3.418 10 30 EGEERM C=CCn1ncc2ccc(NC(=O)NCC(CC)(CC)C(=O)[O-])cc21 ZINC000899318596 1316990822 /nfs/dbraw/zinc/99/08/22/1316990822.db2.gz VZXNYUITEZPGRR-UHFFFAOYSA-N -1 0 344.415 3.235 10 30 EGEERM C=CCOc1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F ZINC000916304839 1319636312 /nfs/dbraw/zinc/63/63/12/1319636312.db2.gz DETNWYXBYAFKFY-UHFFFAOYSA-N -1 0 328.319 3.033 10 30 EGEERM COC(=O)c1ccc(C/N=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000920946251 1322237879 /nfs/dbraw/zinc/23/78/79/1322237879.db2.gz WNPQEVKUMKNCQU-NVMNQCDNSA-N -1 0 348.742 3.360 10 30 EGEERM C=CCCC[C@H](NC(=O)N[C@@H](C)c1nc2ccccc2s1)C(=O)[O-] ZINC000929029066 1328491641 /nfs/dbraw/zinc/49/16/41/1328491641.db2.gz MHWVUCMWKDXVFE-AAEUAGOBSA-N -1 0 347.440 3.466 10 30 EGEERM C=C(C)C[C@@H](NC(=O)N[C@@H](C)c1cccc(N2CCCC2)c1)C(=O)[O-] ZINC000929047573 1328496415 /nfs/dbraw/zinc/49/64/15/1328496415.db2.gz FUQJMCVAHFYKLX-WMLDXEAASA-N -1 0 345.443 3.066 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)CCc1c[nH]c2ccc(C)cc12)C(=O)[O-] ZINC000864183131 1329604475 /nfs/dbraw/zinc/60/44/75/1329604475.db2.gz HRNQVBQUSNBQAO-HNNXBMFYSA-N -1 0 334.803 3.121 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)c1ccc(OC(C)(C)C)cc1)C(=O)[O-] ZINC000864183061 1329604564 /nfs/dbraw/zinc/60/45/64/1329604564.db2.gz HAHBTWXAIAVFHD-CYBMUJFWSA-N -1 0 325.792 3.190 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)Cc1coc2c1ccc(C)c2C)C(=O)[O-] ZINC000864185525 1329604816 /nfs/dbraw/zinc/60/48/16/1329604816.db2.gz WLRFUZBURVMVJY-CQSZACIVSA-N -1 0 335.787 3.304 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)[C@@H](CC)Sc1ccccc1)C(=O)[O-] ZINC000864185201 1329604867 /nfs/dbraw/zinc/60/48/67/1329604867.db2.gz WBARXVWJQAAALT-QWHCGFSZSA-N -1 0 327.833 3.269 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)c1cc(C)c(OC(F)F)c(C)c1)C(=O)[O-] ZINC000864184652 1329604894 /nfs/dbraw/zinc/60/48/94/1329604894.db2.gz RJVKJAOTXRVRKN-LLVKDONJSA-N -1 0 347.745 3.230 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)[C@@H]1CC[C@H]1c1ccc(F)cc1)C(=O)[O-] ZINC000864189674 1329605194 /nfs/dbraw/zinc/60/51/94/1329605194.db2.gz STWQONWJGQXQLI-MJBXVCDLSA-N -1 0 325.767 3.031 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)N[C@H](C)c1cc(C)sc1C)C(=O)[O-] ZINC000864522446 1329622132 /nfs/dbraw/zinc/62/21/32/1329622132.db2.gz CDNQMYIBWAUDBI-BXKDBHETSA-N -1 0 330.837 3.321 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)N[C@@H](CC)c1ccccc1OC)C(=O)[O-] ZINC000864524235 1329622555 /nfs/dbraw/zinc/62/25/55/1329622555.db2.gz SMDQBILHLCILQO-QWHCGFSZSA-N -1 0 340.807 3.041 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)NCc1ccc2[nH]c(C)c(C)c2c1)C(=O)[O-] ZINC000864529740 1329623338 /nfs/dbraw/zinc/62/33/38/1329623338.db2.gz YZJBILBEXPMETC-OAHLLOKOSA-N -1 0 349.818 3.180 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)NCC1(C(F)(F)F)CCCC1)C(=O)[O-] ZINC000864537981 1329624183 /nfs/dbraw/zinc/62/41/83/1329624183.db2.gz NRBQZUHTLHGPEJ-SECBINFHSA-N -1 0 342.745 3.004 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)Nc1ccc(C)c(OC(F)F)c1)C(=O)[O-] ZINC000864582618 1329628101 /nfs/dbraw/zinc/62/81/01/1329628101.db2.gz DFYMDKWEDLDFHI-JTQLQIEISA-N -1 0 348.733 3.314 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)Nc1cccc(CSC)c1)C(=O)[O-] ZINC000864582659 1329628104 /nfs/dbraw/zinc/62/81/04/1329628104.db2.gz FWMCRMMJVGDCCK-LBPRGKRZSA-N -1 0 328.821 3.267 10 30 EGEERM Cn1nc2c(c1/C=C1/C[C@@H](C(=O)[O-])c3ccccc3C1=O)CCCC2 ZINC000865225170 1329677713 /nfs/dbraw/zinc/67/77/13/1329677713.db2.gz ZHNLTHBBMQFLHB-YUQCYMQKSA-N -1 0 336.391 3.137 10 30 EGEERM C#CCCC1(CCC(=O)N[C@@H](CC(=O)[O-])c2ccccc2Cl)N=N1 ZINC000952876254 1334585078 /nfs/dbraw/zinc/58/50/78/1334585078.db2.gz ISGUKTZKHYQXPW-AWEZNQCLSA-N -1 0 347.802 3.328 10 30 EGEERM C=C(C)[C@@H](NS(=O)(=O)c1ccccc1[O-])c1ccc(F)c(F)c1 ZINC001189413643 1367016157 /nfs/dbraw/zinc/01/61/57/1367016157.db2.gz WPKHCGBWLZVKPR-MRXNPFEDSA-N -1 0 339.363 3.266 10 30 EGEERM CC(C)CN(CC(=O)[N-]OCc1ccccc1)c1ccc(C#N)cc1 ZINC001191844608 1367611100 /nfs/dbraw/zinc/61/11/00/1367611100.db2.gz BHLTXQWXFYJWRZ-UHFFFAOYSA-N -1 0 337.423 3.269 10 30 EGEERM C=CC(C)(C)CCNC(=O)N1C[C@H](C(=O)[O-])[C@@H](c2ccccc2)C1 ZINC001121836965 1372097388 /nfs/dbraw/zinc/09/73/88/1372097388.db2.gz YUXAMKKETHQWIV-CVEARBPZSA-N -1 0 330.428 3.099 10 30 EGEERM N#Cc1ccc([O-])c(NC(=O)c2cc3cc(O)c(O)cc3s2)c1 ZINC001137934231 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C=C(C)C[C@@H](NC(=O)Nc1ccc(Cl)c(OC(F)F)c1)C(=O)[O-] ZINC000630547590 461181907 /nfs/dbraw/zinc/18/19/07/461181907.db2.gz HYZGICXBYWVKNX-SNVBAGLBSA-N -1 0 348.733 3.482 10 30 EGEERM C=CC[C@H]1CCCN(C(=O)N[C@@H](CCC(=O)[O-])Cc2ccccc2)C1 ZINC000659409174 461336068 /nfs/dbraw/zinc/33/60/68/461336068.db2.gz ZUOISEXMRFKREG-ROUUACIJSA-N -1 0 344.455 3.460 10 30 EGEERM C=C(C)C[C@H](C)C(=O)N[C@@H](C(=O)[O-])c1ccc(Br)cc1 ZINC000263276078 517317241 /nfs/dbraw/zinc/31/72/41/517317241.db2.gz NGRMJFZMXDDOCT-GXFFZTMASA-N -1 0 340.217 3.293 10 30 EGEERM CC(C)(C)c1cccc(OCC(=O)[N-]S(=O)(=O)c2cccnc2)c1 ZINC000048532724 519053336 /nfs/dbraw/zinc/05/33/36/519053336.db2.gz UZWIOGVSUMXDLX-UHFFFAOYSA-N -1 0 348.424 3.103 10 30 EGEERM Cc1occc1C([O-])=C(C#N)C(=O)CCC(=O)c1ccc(F)cc1F ZINC000103503128 526815965 /nfs/dbraw/zinc/81/59/65/526815965.db2.gz YYWHSJORAADNQX-CQSZACIVSA-N -1 0 345.301 3.421 10 30 EGEERM COc1ccsc1S(=O)(=O)[N-]c1cc(C#N)ccc1NC1CC1 ZINC000193353912 537122183 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C=CC1(S(=O)(=O)[N-]C(=O)[C@H](CCc2ccccc2)C(C)C)CC1 ZINC000870837989 1296110855 /nfs/dbraw/zinc/11/08/55/1296110855.db2.gz HNUDCRYNSWAMBI-MRXNPFEDSA-N -1 0 335.469 3.056 10 30 EGEERM CC(=NNc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(C2CCC2)cc1 ZINC000872352549 1296923118 /nfs/dbraw/zinc/92/31/18/1296923118.db2.gz WOCQPUZVDIZFMO-UHFFFAOYSA-N -1 0 336.399 3.173 10 30 EGEERM C#C[C@H]1CC[C@H](NC(=O)C[C@@](C)(C(=O)[O-])c2ccc(Cl)cc2)CC1 ZINC000873005713 1297218488 /nfs/dbraw/zinc/21/84/88/1297218488.db2.gz YGUUATVQHLDJGA-VVFCZOMOSA-N -1 0 347.842 3.381 10 30 EGEERM C=CCCC[C@H](C(=O)N1CCC[C@@H](c2nnn[n-]2)C1)c1ccccc1 ZINC000879263882 1300459165 /nfs/dbraw/zinc/45/91/65/1300459165.db2.gz TXKMNWCAUXEKAX-SJORKVTESA-N -1 0 339.443 3.046 10 30 EGEERM C=CCn1cc2ccc(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)cc2n1 ZINC000899847536 1317183159 /nfs/dbraw/zinc/18/31/59/1317183159.db2.gz OWSSJDXNOJBYDF-OLZOCXBDSA-N -1 0 327.384 3.052 10 30 EGEERM CC(C)(Cc1ccc(C#N)cc1)NC(=O)c1s[n-]c(=O)c1Cl ZINC000928698418 1328398742 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C=C(Cl)C[C@@H](NC(=O)/C=C\c1cnc(C(C)(C)C)s1)C(=O)[O-] ZINC000864183023 1329604487 /nfs/dbraw/zinc/60/44/87/1329604487.db2.gz GPRISWROWACWRM-ISALQUGTSA-N -1 0 342.848 3.166 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)c1cccc(OCC=C(C)C)c1)C(=O)[O-] ZINC000864183251 1329604492 /nfs/dbraw/zinc/60/44/92/1329604492.db2.gz IUCOPFQTXSYABI-HNNXBMFYSA-N -1 0 337.803 3.357 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)c1cc2ccccc2n1CCC)C(=O)[O-] ZINC000864186716 1329605095 /nfs/dbraw/zinc/60/50/95/1329605095.db2.gz WAFNNXKSNGFYBI-ZDUSSCGKSA-N -1 0 334.803 3.377 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)N[C@H]1CCc2ccc(Cl)cc21)C(=O)[O-] ZINC000864537460 1329624036 /nfs/dbraw/zinc/62/40/36/1329624036.db2.gz DRMZKXIKNSYNEJ-STQMWFEESA-N -1 0 343.210 3.222 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)N[C@@H]1CCc2cc(Cl)ccc21)C(=O)[O-] ZINC000864537794 1329624038 /nfs/dbraw/zinc/62/40/38/1329624038.db2.gz NQLYYDATPMTUPE-CHWSQXEVSA-N -1 0 343.210 3.222 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)Nc1cccc(OCCC)c1)C(=O)[O-] ZINC000864581916 1329628110 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347.720 3.431 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)NCc1cccc(C(F)F)c1)C(=O)[O-] ZINC001334979592 1390627648 /nfs/dbraw/zinc/62/76/48/1390627648.db2.gz IPCSKCVZBBXVAS-NSHDSACASA-N -1 0 332.734 3.019 10 30 EGEERM CCn1nc(C([O-])=C(C#N)C(=O)C2(c3ccccc3)CC2)cc1C1CC1 ZINC001344013708 1390750093 /nfs/dbraw/zinc/75/00/93/1390750093.db2.gz SRTSCRAAQXJOEY-INIZCTEOSA-N -1 0 347.418 3.404 10 30 EGEERM CCc1ncoc1C(=O)C(C#N)=C([O-])c1cc2c(s1)CCCC2 ZINC001345206813 1390848028 /nfs/dbraw/zinc/84/80/28/1390848028.db2.gz BMPIEOXQYFZKFA-LLVKDONJSA-N -1 0 328.393 3.383 10 30 EGEERM C=CC[C@H](NC(=O)Nc1ccc([C@@H](F)C(F)(F)F)cc1)C(=O)[O-] ZINC001353367394 1391997469 /nfs/dbraw/zinc/99/74/69/1391997469.db2.gz NWMXZWZJVKOGTD-WDEREUQCSA-N -1 0 334.269 3.410 10 30 EGEERM COc1ccc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1 ZINC000064981231 214819460 /nfs/dbraw/zinc/81/94/60/214819460.db2.gz JKAUIULDUKMLCQ-VXLYETTFSA-N -1 0 332.367 3.269 10 30 EGEERM Cc1nc(C(C)(C)C)sc1C([O-])=C(C#N)C(=O)N1CCCCC1 ZINC000103718643 219321313 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C=CCN(CC(=O)[O-])C(=O)c1ccc(Oc2ccc(F)cc2F)cc1 ZINC000191275354 1295663972 /nfs/dbraw/zinc/66/39/72/1295663972.db2.gz OGOLOYIKTYSUJV-UHFFFAOYSA-N -1 0 347.317 3.470 10 30 EGEERM CN(C(=O)c1cc(Br)cc(F)c1[O-])[C@@H]1CCC[C@H]1C#N ZINC000870675490 1296013196 /nfs/dbraw/zinc/01/31/96/1296013196.db2.gz FEUBPSWSKUUZLF-QPUJVOFHSA-N -1 0 341.180 3.058 10 30 EGEERM CC(C)(C)OC(=O)[C@H](C(=O)[N-]Oc1cccc(C#N)c1)C1CCCC1 ZINC000870691838 1296021803 /nfs/dbraw/zinc/02/18/03/1296021803.db2.gz VYGVUFAHSHUBBA-INIZCTEOSA-N -1 0 344.411 3.116 10 30 EGEERM C=CCCCC(=O)Nc1cc(F)cc(C[N-]C(=O)C(F)(F)F)c1 ZINC000870768788 1296067420 /nfs/dbraw/zinc/06/74/20/1296067420.db2.gz DZEFVMLPLIDPPH-UHFFFAOYSA-N -1 0 332.297 3.299 10 30 EGEERM Cc1cccc(OCCN2C(=O)C(=N[O-])c3cccc(Cl)c32)c1 ZINC000254577553 1296473101 /nfs/dbraw/zinc/47/31/01/1296473101.db2.gz ODJXGVHURYIWQR-UHFFFAOYSA-N -1 0 330.771 3.252 10 30 EGEERM O=c1c(F)c(C(F)(F)F)[n-]n1Cc1ccc(C(F)(F)F)cc1 ZINC000871945096 1296627926 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C=CCC1(C(=O)NC[C@@H](C(=O)[O-])C2CCCCCC2)CCOCC1 ZINC000923171641 1322704333 /nfs/dbraw/zinc/70/43/33/1322704333.db2.gz IACPVBCXLRRMGI-MRXNPFEDSA-N -1 0 337.460 3.147 10 30 EGEERM N#CCc1ccc(C(=O)NC[C@@H](C(=O)[O-])C2CCCCCC2)cc1 ZINC000923177615 1322705964 /nfs/dbraw/zinc/70/59/64/1322705964.db2.gz XHICPAGIIZTYPL-QGZVFWFLSA-N -1 0 328.412 3.154 10 30 EGEERM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(C(F)F)o2)n1 ZINC000860340619 1329306689 /nfs/dbraw/zinc/30/66/89/1329306689.db2.gz NFMILQJGYYDLFC-QMMMGPOBSA-N -1 0 340.307 3.015 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)c1ccc(OC2CCCC2)cc1)C(=O)[O-] ZINC000864183201 1329604536 /nfs/dbraw/zinc/60/45/36/1329604536.db2.gz DALIDEYAYMBHPU-HNNXBMFYSA-N -1 0 337.803 3.334 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)[C@H](C)CCc1cccc(F)c1)C(=O)[O-] ZINC000864184841 1329604703 /nfs/dbraw/zinc/60/47/03/1329604703.db2.gz TZGDJJRJMRILKR-QMTHXVAHSA-N -1 0 327.783 3.106 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)CCCc1cc(C)sc1C)C(=O)[O-] ZINC000864185464 1329604785 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C[C@H](CC(=O)c1ccc(F)cc1)C(=O)Nc1cc(C#N)ccc1[O-] ZINC001152999706 1380005336 /nfs/dbraw/zinc/00/53/36/1380005336.db2.gz FKVALVILHWUSAW-LLVKDONJSA-N -1 0 326.327 3.251 10 30 EGEERM Cc1ccnc(Nc2cccc(C(=O)Nc3cc(C#N)ccc3[O-])c2)n1 ZINC001152999657 1380005640 /nfs/dbraw/zinc/00/56/40/1380005640.db2.gz CNEWRGBDGUDDTC-UHFFFAOYSA-N -1 0 345.362 3.358 10 30 EGEERM C#C[C@@H](NC(=O)c1nn(-c2cccc(C(C)C)c2)cc1[O-])C(C)C ZINC001156083843 1380522681 /nfs/dbraw/zinc/52/26/81/1380522681.db2.gz IASVKUMJVAJNQR-MRXNPFEDSA-N -1 0 325.412 3.089 10 30 EGEERM O=C(Nc1cccc(C#Cc2ccccn2)c1)c1c([O-])c(O)ccc1F ZINC001160487175 1382120255 /nfs/dbraw/zinc/12/02/55/1382120255.db2.gz BLYRUCHOHGKOCA-UHFFFAOYSA-N -1 0 348.333 3.284 10 30 EGEERM Cc1nc(C(=O)Nc2cc(C#N)ccc2[O-])sc1Br ZINC001295829125 1382839773 /nfs/dbraw/zinc/83/97/73/1382839773.db2.gz YMBWNZCITNFUJF-UHFFFAOYSA-N -1 0 338.186 3.044 10 30 EGEERM CC(=O)Nc1ccc(C(=O)Nc2cc(C#N)ccc2[O-])cc1Cl ZINC001295829121 1382839833 /nfs/dbraw/zinc/83/98/33/1382839833.db2.gz 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CC(=O)NCc1ccc(C([O-])=C(C#N)C(=O)c2cccc(C)c2C)cc1 ZINC000100779569 219106492 /nfs/dbraw/zinc/10/64/92/219106492.db2.gz FGUKZZVIVWKVLS-LJQANCHMSA-N -1 0 348.402 3.145 10 30 EGEERM Cc1cc(C([O-])=C(C#N)C(=O)N2CCCC2)c(C)n1-c1ccccc1 ZINC000103502701 219308402 /nfs/dbraw/zinc/30/84/02/219308402.db2.gz QMPRJIVZGYQKHA-GOSISDBHSA-N -1 0 335.407 3.039 10 30 EGEERM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCC1=CC(=O)OC1O ZINC000040873334 213396194 /nfs/dbraw/zinc/39/61/94/213396194.db2.gz GZTUAPFQPZVTGA-DBSUQTKJSA-N -1 0 348.439 3.432 10 30 biogenic,in-vitro EGEERM N#Cc1ccc(CS(=O)(=O)[N-]c2cc(-c3ccccc3)on2)cc1 ZINC000095448005 218391930 /nfs/dbraw/zinc/39/19/30/218391930.db2.gz BPJWCIGSTDRDAE-UHFFFAOYSA-N -1 0 339.376 3.155 10 30 EGEERM C=CCn1c(SCc2n[n-]c(=S)o2)nnc1-c1ccccc1 ZINC000000154445 258017246 /nfs/dbraw/zinc/01/72/46/258017246.db2.gz IAFFBDFMFKTTTF-UHFFFAOYSA-N -1 0 331.426 3.469 10 30 EGEERM Cc1cc(S(=O)(=O)[N-]c2cc(N(C)C)ccc2C#N)c(C)s1 ZINC000121747383 152369941 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C=C(C)C[C@@H](NC(=O)c1sc(-c2ccc(C)o2)nc1C)C(=O)[O-] ZINC000630316831 461093759 /nfs/dbraw/zinc/09/37/59/461093759.db2.gz IYVUAGAHPXVXPA-LLVKDONJSA-N -1 0 334.397 3.169 10 30 EGEERM C=C(C)C[C@H](NC(=O)Cc1csc(-c2ccc(C)cc2)n1)C(=O)[O-] ZINC000630317827 461094072 /nfs/dbraw/zinc/09/40/72/461094072.db2.gz BGTDLBKSENBOGL-HNNXBMFYSA-N -1 0 344.436 3.197 10 30 EGEERM C=C(C)C[C@@H](NC(=O)CCc1ccc(-c2ccccc2)o1)C(=O)[O-] ZINC000630318488 461094433 /nfs/dbraw/zinc/09/44/33/461094433.db2.gz HTYKYPGONBUUAE-MRXNPFEDSA-N -1 0 327.380 3.415 10 30 EGEERM C=C(C)C[C@@H](NC(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1)C(=O)[O-] ZINC000630327146 461096189 /nfs/dbraw/zinc/09/61/89/461096189.db2.gz XKUZFQROOXWWKD-BXUZGUMPSA-N -1 0 343.345 3.420 10 30 EGEERM C=C(C)C[C@H](NC(=O)C[C@H](c1ccccc1)C(F)(F)F)C(=O)[O-] ZINC000630327085 461096277 /nfs/dbraw/zinc/09/62/77/461096277.db2.gz WFMOAELUEAHQPC-OLZOCXBDSA-N -1 0 329.318 3.258 10 30 EGEERM C=C(C)C[C@H](NC(=O)N[C@@H]1CCSc2c(F)cccc21)C(=O)[O-] ZINC000630473075 461146572 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C=CCOc1ccccc1CNC(=O)N[C@@H](CCC(C)(C)C)C(=O)[O-] ZINC000566775414 458997582 /nfs/dbraw/zinc/99/75/82/458997582.db2.gz FHICOCNHHQLUMY-HNNXBMFYSA-N -1 0 348.443 3.330 10 30 EGEERM CC(C)(C(=O)[O-])n1cc(Nc2ccc(C#N)cc2C(F)(F)F)cn1 ZINC000595978448 459491727 /nfs/dbraw/zinc/49/17/27/459491727.db2.gz MRDZCYLTLCESCC-UHFFFAOYSA-N -1 0 338.289 3.337 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)N(CC2CC2)CC2CCC2)cc1C#N ZINC000526038531 459536176 /nfs/dbraw/zinc/53/61/76/459536176.db2.gz RSJQLLHSYQLUNB-UHFFFAOYSA-N -1 0 331.441 3.033 10 30 EGEERM C=CCCCS(=O)(=O)Nc1ccc(C[C@H](CC)C(=O)[O-])cc1 ZINC000583601030 459565265 /nfs/dbraw/zinc/56/52/65/459565265.db2.gz PWOFVJDTRWFIQY-AWEZNQCLSA-N -1 0 325.430 3.048 10 30 EGEERM CC(C)CCn1cc(C([O-])=C(C#N)c2nccc3ccccc32)nn1 ZINC000564767003 459776676 /nfs/dbraw/zinc/77/66/76/459776676.db2.gz JHRBJWUKPIYUKW-MRXNPFEDSA-N -1 0 333.395 3.362 10 30 EGEERM CCc1cccnc1[N-]S(=O)(=O)c1ccc(C(C)(C)C#N)cc1 ZINC000593276122 459826258 /nfs/dbraw/zinc/82/62/58/459826258.db2.gz 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C=C(C)C[C@@H](NC(=O)Nc1ccc(O[C@@H]2CC2(F)F)cc1)C(=O)[O-] ZINC000630550906 461184680 /nfs/dbraw/zinc/18/46/80/461184680.db2.gz YYIIGVJRLPCKLS-CHWSQXEVSA-N -1 0 340.326 3.014 10 30 EGEERM C=C(C)[C@H](NC(=O)NCC1(C(=O)[O-])CCC1)c1ccc(F)c(F)c1 ZINC000659401769 461333065 /nfs/dbraw/zinc/33/30/65/461333065.db2.gz QTXZXQZDCPSOQU-AWEZNQCLSA-N -1 0 338.354 3.136 10 30 EGEERM Cc1csc(C(C#N)=C([O-])COC(=O)C(C)(C)c2cccs2)n1 ZINC000734589840 575522452 /nfs/dbraw/zinc/52/24/52/575522452.db2.gz NHMNPLFDMPQVPU-NSHDSACASA-N -1 0 348.449 3.210 10 30 EGEERM C[C@@H](c1ccccc1)S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F ZINC000077879917 1292488888 /nfs/dbraw/zinc/48/88/88/1292488888.db2.gz KLVGIIVMDSOBTA-JTQLQIEISA-N -1 0 339.335 3.003 10 30 EGEERM O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1c1cc(F)ccc1F ZINC000086054592 1292727120 /nfs/dbraw/zinc/72/71/20/1292727120.db2.gz NRQNKHXJSWADRT-WCQYABFASA-N -1 0 329.368 3.297 10 30 EGEERM COc1ccc(CNC(=O)C(C#N)=C([O-])c2csc(C)c2C)cc1 ZINC000180741044 1294911830 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C=C(Cl)C[C@@H](NS(=O)(=O)c1ccc([C@H](C)CC)cc1)C(=O)[O-] ZINC000863420941 1329552854 /nfs/dbraw/zinc/55/28/54/1329552854.db2.gz OJCKBQMTMUCBBA-QMTHXVAHSA-N -1 0 345.848 3.074 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)CSc1cc(C)ccc1C)C(=O)[O-] ZINC000864181476 1329604520 /nfs/dbraw/zinc/60/45/20/1329604520.db2.gz CDLVDINEONIRMU-GFCCVEGCSA-N -1 0 327.833 3.108 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)[C@@H](C)SCc1ccccc1)C(=O)[O-] ZINC000864182921 1329604499 /nfs/dbraw/zinc/60/44/99/1329604499.db2.gz BBZMLCBECXGCNJ-DGCLKSJQSA-N -1 0 327.833 3.020 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)[C@@H](C)CCc1ccccc1F)C(=O)[O-] ZINC000864182801 1329604613 /nfs/dbraw/zinc/60/46/13/1329604613.db2.gz DTUCFYUKCKQLPC-IINYFYTJSA-N -1 0 327.783 3.106 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)[C@@H](C)SCc1ccccc1)C(=O)[O-] ZINC000864182924 1329604617 /nfs/dbraw/zinc/60/46/17/1329604617.db2.gz BBZMLCBECXGCNJ-YPMHNXCESA-N -1 0 327.833 3.020 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)C[C@H](c1ccccc1)C(F)(F)F)C(=O)[O-] ZINC000864184366 1329604808 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EGEERM C=C[C@@H](C)O[N-]C(=O)COc1ccccc1OCc1ccccc1 ZINC001164413352 1383185080 /nfs/dbraw/zinc/18/50/80/1383185080.db2.gz AYSSEQSFZGGDSA-OAHLLOKOSA-N -1 0 327.380 3.267 10 30 EGEERM C=CCCC(C)(C)CNC(=O)c1nn(-c2ccc(OC)cc2)cc1[O-] ZINC001170592494 1384346818 /nfs/dbraw/zinc/34/68/18/1384346818.db2.gz OREPEJDESREWIF-UHFFFAOYSA-N -1 0 343.427 3.309 10 30 EGEERM Cc1nc(CC2CC2)sc1C([O-])=C(C#N)c1ncc(Cl)n1C ZINC001344322447 1390782141 /nfs/dbraw/zinc/78/21/41/1390782141.db2.gz OXFOVHUZAQERQD-JTQLQIEISA-N -1 0 334.832 3.281 10 30 EGEERM C=CC1(CC(=O)N[C@@]2(C(=O)[O-])C[C@H](OCC)C2(C)C)CCCCC1 ZINC000907645465 939300194 /nfs/dbraw/zinc/30/01/94/939300194.db2.gz HSERFKFOSOILFT-IFXJQAMLSA-N -1 0 337.460 3.288 10 30 EGEERM Cc1nn(-c2ccccc2)cc1C([O-])=C(C#N)C(=O)c1ccoc1C ZINC000100700553 219104118 /nfs/dbraw/zinc/10/41/18/219104118.db2.gz SGOADARXSOSQKH-MRXNPFEDSA-N -1 0 333.347 3.288 10 30 EGEERM Cc1ccc(-c2nc(C([O-])=C(C#N)C(=O)NC(C)C)cs2)c(C)c1 ZINC000103707945 219320021 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CC(C)Oc1ccc(=NCc2ccc(C#N)cc2C(F)(F)F)[n-]n1 ZINC000564573385 316169324 /nfs/dbraw/zinc/16/93/24/316169324.db2.gz AMBKXASKUFJIMN-UHFFFAOYSA-N -1 0 336.317 3.188 10 30 EGEERM C=CC[C@@H]1CCN(C(=O)N=c2nc(-c3sccc3C)[n-]s2)C1 ZINC000626506096 460556936 /nfs/dbraw/zinc/55/69/36/460556936.db2.gz QZOKWFWGKXJLDC-LLVKDONJSA-N -1 0 334.470 3.427 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)N2C[C@H](C)[C@@H]2c2ccccc2)cc1C#N ZINC000075288248 453875861 /nfs/dbraw/zinc/87/58/61/453875861.db2.gz RKNAFSWDMDITTR-XHDPSFHLSA-N -1 0 339.420 3.214 10 30 EGEERM O=C([N-]S(=O)(=O)C[C@@H]1CCCCO1)[C@H]1C[C@@H]1C1CCCCC1 ZINC000076913166 454047765 /nfs/dbraw/zinc/04/77/65/454047765.db2.gz KFKUUPWTCCGHBC-ZNMIVQPWSA-N -1 0 329.462 3.058 10 30 EGEERM CCCC[C@@H]1CCC[C@H]1NC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000069541334 454118095 /nfs/dbraw/zinc/11/80/95/454118095.db2.gz SBKRXCMFWGZSKQ-BXUZGUMPSA-N -1 0 333.457 3.469 10 30 EGEERM Cc1cnc2c(cccc2S(=O)(=O)[N-]C(=O)COC2CCCC2)c1 ZINC000048565634 454498489 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N#Cc1ccnc([N-]S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000352569092 457474361 /nfs/dbraw/zinc/47/43/61/457474361.db2.gz KXAAOLGPUVUACR-UHFFFAOYSA-N -1 0 342.207 3.202 10 30 EGEERM CCC(=O)c1ccc([O-])c(NC(=O)[C@@H](C)Oc2ccccc2C#N)c1 ZINC000436647122 458351470 /nfs/dbraw/zinc/35/14/70/458351470.db2.gz PSQAGLUANFKSCK-GFCCVEGCSA-N -1 0 338.363 3.263 10 30 EGEERM COCc1nc(C(=O)Nc2sc3c(c2C#N)CCCCC3)co1 ZINC000548192910 458854188 /nfs/dbraw/zinc/85/41/88/458854188.db2.gz SMVMRFZEZYYWTP-UHFFFAOYSA-N -1 0 331.397 3.275 10 30 EGEERM C=CCOc1ccccc1CNC(=O)N[C@H](CCC(C)(C)C)C(=O)[O-] ZINC000566775418 458997661 /nfs/dbraw/zinc/99/76/61/458997661.db2.gz FHICOCNHHQLUMY-OAHLLOKOSA-N -1 0 348.443 3.330 10 30 EGEERM C=CCCSCCNC(=O)N1[C@H](C(=O)[O-])CC[C@H]1c1ccccc1 ZINC000594689985 459131446 /nfs/dbraw/zinc/13/14/46/459131446.db2.gz DEEAKYHMYZZHAK-HOTGVXAUSA-N -1 0 348.468 3.296 10 30 EGEERM N#CC1(c2ccc(CN=c3[n-]nc(Cc4ccccc4F)o3)cc2)CC1 ZINC000594735146 459145597 /nfs/dbraw/zinc/14/55/97/459145597.db2.gz 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343.210 3.091 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)Nc1cccc(OCCC)c1)C(=O)[O-] ZINC000864581915 1329627908 /nfs/dbraw/zinc/62/79/08/1329627908.db2.gz IVKRZLPADSVOJR-CYBMUJFWSA-N -1 0 326.780 3.193 10 30 EGEERM CC(C)(C)CS(=O)(=O)[N-][C@H](c1cccc(C#N)c1)C(F)(F)F ZINC000867898486 1330226774 /nfs/dbraw/zinc/22/67/74/1330226774.db2.gz IBHKXKYAALXPHJ-GFCCVEGCSA-N -1 0 334.363 3.127 10 30 EGEERM O=C(c1cc(=O)c2ccccc2o1)N(O)Cc1ccccc1Cl ZINC001184272555 1387421979 /nfs/dbraw/zinc/42/19/79/1387421979.db2.gz JJGDQHMUZWAWEG-UHFFFAOYSA-N -1 0 329.739 3.478 10 30 EGEERM CCCN(Cc1nc(C#N)cs1)Cc1nc(=O)c2sccc2[n-]1 ZINC001323968133 1387501772 /nfs/dbraw/zinc/50/17/72/1387501772.db2.gz TYGGXWUSHCXLPY-UHFFFAOYSA-N -1 0 345.453 3.137 10 30 EGEERM C=C[C@@H](C)O[N-]C(=O)[C@@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)C ZINC001164414562 1383185281 /nfs/dbraw/zinc/18/52/81/1383185281.db2.gz RHJKKUOPMLPBEI-CHWSQXEVSA-N -1 0 328.453 3.280 10 30 EGEERM C=C[C@@H](C)O[N-]C(=O)CSc1nccn1-c1cc(C)ccc1C ZINC001164415078 1383185282 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C=CC1(S(=O)(=O)[N-]C(=O)c2cc(Cl)ccc2SCC)CC1 ZINC000870834927 1296109603 /nfs/dbraw/zinc/10/96/03/1296109603.db2.gz VGFISLJSVZGSAL-UHFFFAOYSA-N -1 0 345.873 3.230 10 30 EGEERM C=C(C)CO[N-]C(=O)C(=O)Nc1nc(C2CCCCCC2)cs1 ZINC000873935020 1297730685 /nfs/dbraw/zinc/73/06/85/1297730685.db2.gz XHFGVZGWQRVCMR-UHFFFAOYSA-N -1 0 337.445 3.143 10 30 EGEERM C=C(C)C[C@H](C)C(=O)Nc1ccc(-n2[n-]c(C3CC3)cc2=O)nc1 ZINC000585128015 1298034912 /nfs/dbraw/zinc/03/49/12/1298034912.db2.gz PNTKXDNAZKKPOZ-LBPRGKRZSA-N -1 0 326.400 3.125 10 30 EGEERM C=CCCc1ccc(S(=O)(=O)[N-]c2cn(C)nc2C(C)C)cc1 ZINC000882721631 1302077431 /nfs/dbraw/zinc/07/74/31/1302077431.db2.gz OLUQVEULPSDGFH-UHFFFAOYSA-N -1 0 333.457 3.463 10 30 EGEERM CC[C@@H]([NH2+]Cc1nc(CN(C)C)cs1)c1cccc(C#N)c1[O-] ZINC000926885061 1327756280 /nfs/dbraw/zinc/75/62/80/1327756280.db2.gz LOHMMEFWKUGHGD-OAHLLOKOSA-N -1 0 330.457 3.023 10 30 EGEERM N#CC[C@@H]([N-]C(=O)C(F)(F)c1c(F)cccc1F)C(F)(F)F ZINC000928811371 1328450495 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/nfs/dbraw/zinc/30/70/73/1389307073.db2.gz YEPFHXTWGRHDSD-UHFFFAOYSA-N -1 0 332.297 3.299 10 30 EGEERM C=CCCCNC(=O)N(CCC)Cc1nc(=O)c2sccc2[n-]1 ZINC001339536753 1390059464 /nfs/dbraw/zinc/05/94/64/1390059464.db2.gz MNMLAGBDTZLAJE-UHFFFAOYSA-N -1 0 334.445 3.285 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)Oc2ccc(Cl)cc2F)cc1C#N ZINC001350356210 1391452624 /nfs/dbraw/zinc/45/26/24/1391452624.db2.gz XGFLQADLHXAWPP-UHFFFAOYSA-N -1 0 338.747 3.392 10 30 EGEERM COc1cc(OC)c(C(C)=NNc2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000004587144 210227587 /nfs/dbraw/zinc/22/75/87/210227587.db2.gz VGEUHFOJTPCXIK-YBFXNURJSA-N -1 0 344.367 3.247 10 30 biogenic EGEERM C=CCNc1ncnc([N-]c2nc3ccccc3s2)c1[N+](=O)[O-] ZINC000040598684 213357099 /nfs/dbraw/zinc/35/70/99/213357099.db2.gz RZBSOTQNOQHBQG-UHFFFAOYSA-N -1 0 328.357 3.336 10 30 EGEERM Cc1cc(-c2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3)s2)on1 ZINC000009228234 211054474 /nfs/dbraw/zinc/05/44/74/211054474.db2.gz YJPNOQGGJJHKFW-UHFFFAOYSA-N -1 0 345.405 3.384 10 30 EGEERM 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N#Cc1cnc2c(F)cc(F)cc2c1N1CCC(CCC(=O)[O-])CC1 ZINC000595966999 459490379 /nfs/dbraw/zinc/49/03/79/459490379.db2.gz ABPALIYFGGEWPA-UHFFFAOYSA-N -1 0 345.349 3.466 10 30 EGEERM Cc1c(C#N)c(=NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2Cl)[n-]n1C ZINC000592646881 459654185 /nfs/dbraw/zinc/65/41/85/459654185.db2.gz RXYLSQWTGGVXBP-VXGBXAGGSA-N -1 0 349.221 3.071 10 30 EGEERM CC(C)Cn1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C#N)cc2)cn1 ZINC000593207026 459808543 /nfs/dbraw/zinc/80/85/43/459808543.db2.gz WFCUKMKXAXXJNP-UHFFFAOYSA-N -1 0 346.456 3.141 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)NCC2C[C@@H](C)C[C@H](C)C2)cc1C#N ZINC000597978183 460134798 /nfs/dbraw/zinc/13/47/98/460134798.db2.gz GIPHTAFVEZTZSS-QWRGUYRKSA-N -1 0 333.457 3.183 10 30 EGEERM CN(C(=O)c1cc(Br)c(F)cc1[O-])[C@@H]1CCC[C@@H]1C#N ZINC000601798758 460902555 /nfs/dbraw/zinc/90/25/55/460902555.db2.gz BKSBDVUPXDCCSG-PRHODGIISA-N -1 0 341.180 3.058 10 30 EGEERM C=C(C)C[C@@H](NC(=O)[C@H](C)Oc1cccc(Cl)c1Cl)C(=O)[O-] ZINC000630326736 461096499 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EGEERM C=C1C[C@H]2CC[C@@H](C1)N2C(=O)N=c1[nH]n(CC(F)(F)F)cc1Cl ZINC000640303969 462355141 /nfs/dbraw/zinc/35/51/41/462355141.db2.gz WXJRCTZJWSLVJW-AOOOYVTPSA-N -1 0 348.756 3.236 10 30 EGEERM C=CCC[C@H](NC(=O)NC[C@H](C(=O)[O-])C1CCC1)c1ccccc1 ZINC000665307843 462395292 /nfs/dbraw/zinc/39/52/92/462395292.db2.gz OQKPVWNUJUVPQL-IRXDYDNUSA-N -1 0 330.428 3.494 10 30 EGEERM O=[N+]([O-])c1cc(Cl)cc(C=NNCc2ccc(F)cc2F)c1[O-] ZINC000727062711 574639214 /nfs/dbraw/zinc/63/92/14/574639214.db2.gz ZQCCEEILEILREI-UHFFFAOYSA-N -1 0 341.701 3.356 10 30 EGEERM N#Cc1ccsc1[N-]S(=O)(=O)c1ccccc1Br ZINC000040692370 1291410940 /nfs/dbraw/zinc/41/09/40/1291410940.db2.gz PWXNANWFOZQFHR-UHFFFAOYSA-N -1 0 343.227 3.183 10 30 EGEERM N#Cc1ccsc1[N-]S(=O)(=O)c1cccc(Br)c1 ZINC000040692374 1291411105 /nfs/dbraw/zinc/41/11/05/1291411105.db2.gz OIOYXHPICKKAQI-UHFFFAOYSA-N -1 0 343.227 3.183 10 30 EGEERM COc1cc(C=CC(=O)[N-]S(C)(=O)=O)cc(Cl)c1OC(C)C ZINC000048479794 1291606911 /nfs/dbraw/zinc/60/69/11/1291606911.db2.gz PETDVUSWTVUFSV-WAYWQWQTSA-N -1 0 347.820 3.065 10 30 EGEERM O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@@H]1c1c(F)cccc1F ZINC000086056191 1292728996 /nfs/dbraw/zinc/72/89/96/1292728996.db2.gz GHFSNSDDTMFDHG-QWRGUYRKSA-N -1 0 329.368 3.297 10 30 EGEERM C=CC1(S(=O)(=O)[N-]C(=O)CCc2ccc(Cl)cc2Cl)CC1 ZINC000870831769 1296107591 /nfs/dbraw/zinc/10/75/91/1296107591.db2.gz FJDWOJATZBMTTP-UHFFFAOYSA-N -1 0 348.251 3.091 10 30 EGEERM C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@@H](C)c3c2cccc3C)CC1 ZINC000870835702 1296109792 /nfs/dbraw/zinc/10/97/92/1296109792.db2.gz JOXMAYZFHNLMFI-KGLIPLIRSA-N -1 0 333.453 3.141 10 30 EGEERM CC(C)[C@H](Oc1ccccc1C#N)C(=O)[N-]OCCCC(F)(F)F ZINC000871211510 1296276585 /nfs/dbraw/zinc/27/65/85/1296276585.db2.gz MEJMEVOCIIKOTO-AWEZNQCLSA-N -1 0 344.333 3.352 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)N[C@H](C)c1ccc(Cl)cc1)C(=O)[O-] ZINC000864520039 1329621760 /nfs/dbraw/zinc/62/17/60/1329621760.db2.gz IEYHEPCAQOCIKZ-SKDRFNHKSA-N -1 0 331.199 3.296 10 30 EGEERM C=CCCc1ccc(S(=O)(=O)[N-]c2cc(C)nn2CCC#N)cc1 ZINC000882691031 1302059618 /nfs/dbraw/zinc/05/96/18/1302059618.db2.gz NZXAWIKHHGZGAF-UHFFFAOYSA-N -1 0 344.440 3.025 10 30 EGEERM C=CCCc1ccc(S(=O)(=O)[N-]c2cc([C@H]3CCCO3)[nH]n2)cc1 ZINC000886403454 1303457746 /nfs/dbraw/zinc/45/77/46/1303457746.db2.gz ADRGGSNRIPYDLA-MRXNPFEDSA-N -1 0 347.440 3.181 10 30 EGEERM C=CCCc1ccc(S(=O)(=O)[N-]c2nnc([C@H]3C[C@H]3C)o2)cc1 ZINC000886420033 1303461892 /nfs/dbraw/zinc/46/18/92/1303461892.db2.gz UGOWELQZLJXIFS-RISCZKNCSA-N -1 0 333.413 3.112 10 30 EGEERM C=C[C@@H](CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F)c1ccccc1 ZINC000893805670 1306080149 /nfs/dbraw/zinc/08/01/49/1306080149.db2.gz SJPSOBDDLDZXHV-ZDUSSCGKSA-N -1 0 345.411 3.228 10 30 EGEERM C=CCn1cc2ccc(NC(=O)[C@@H](CC(=O)[O-])CC(C)C)cc2n1 ZINC000899847527 1317183275 /nfs/dbraw/zinc/18/32/75/1317183275.db2.gz OQDMPTYGEVWWRD-CQSZACIVSA-N -1 0 329.400 3.298 10 30 EGEERM C=CCCCCCN(C)C(=O)c1ccc(C[N-]C(=O)C(F)(F)F)o1 ZINC000859519318 1329006209 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C#CCCC[C@@H](C)OC(=O)c1ccc(NS(C)(=O)=O)cc1Cl ZINC001346569421 1390955254 /nfs/dbraw/zinc/95/52/54/1390955254.db2.gz GNZOMQGCEOELAO-LLVKDONJSA-N -1 0 343.832 3.060 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)OCc2ncc(C(C)(C)C)o2)cc1C#N ZINC001772124906 1441415657 /nfs/dbraw/zinc/41/56/57/1441415657.db2.gz ZAVCRFKXFBQONL-UHFFFAOYSA-N -1 0 347.396 3.023 10 30 EGEERM Fc1ccccc1C=Nn1[n-]nnc1=Nc1cccc2ccccc21 ZINC001084321600 1442248766 /nfs/dbraw/zinc/24/87/66/1442248766.db2.gz KINBQADBOBPUHG-UHFFFAOYSA-N -1 0 332.342 3.013 10 30 EGEERM C=C(C)c1cccc(NC(=O)N[C@H](C(=O)[O-])[C@H]2CCC[C@H](OC)C2)c1 ZINC000900355977 939280005 /nfs/dbraw/zinc/28/00/05/939280005.db2.gz XQZMWVWXXJXJKJ-XIRDDKMYSA-N -1 0 346.427 3.500 10 30 EGEERM Cc1cc(C([O-])=C(C#N)C(=O)Nc2ccc(Cl)cc2Cl)no1 ZINC000100871161 219109892 /nfs/dbraw/zinc/10/98/92/219109892.db2.gz ZXXLBWWVGFILAS-VIFPVBQESA-N -1 0 338.150 3.251 10 30 EGEERM COc1ccc(-c2nc(NCc3ccccc3C)[n-]c(=O)c2C#N)cc1 ZINC000040544164 213345541 /nfs/dbraw/zinc/34/55/41/213345541.db2.gz 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CC(C)C[C@H](C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1cccc(C#N)c1 ZINC000083147747 453940701 /nfs/dbraw/zinc/94/07/01/453940701.db2.gz ZQYXUZBTWHNSMK-MAZHCROVSA-N -1 0 334.441 3.383 10 30 EGEERM Cc1cc(C([O-])=C(C#N)c2cc(C)nc(C)n2)nn1-c1ccccc1 ZINC000069937834 454159460 /nfs/dbraw/zinc/15/94/60/454159460.db2.gz PTNCWZAQDGHMDZ-MRXNPFEDSA-N -1 0 331.379 3.078 10 30 EGEERM Cn1cc(-c2ncc(C([O-])=C(C#N)c3nc4ccccc4o3)s2)cn1 ZINC000071899856 454248435 /nfs/dbraw/zinc/24/84/35/454248435.db2.gz WNSGHMBMKZGZLR-NSHDSACASA-N -1 0 349.375 3.175 10 30 EGEERM CC(C)c1cc(C([O-])=C(C#N)C(=O)NC2CCCC2)nn1C(C)(C)C ZINC000103509765 454561471 /nfs/dbraw/zinc/56/14/71/454561471.db2.gz GRIWVXVRVFMYJB-AWEZNQCLSA-N -1 0 344.459 3.143 10 30 EGEERM CN1C(=O)/C(=C\c2cccnc2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252603197 455823462 /nfs/dbraw/zinc/82/34/62/455823462.db2.gz FOPSQCCUJFYNKD-IBEXDWOESA-N -1 0 339.376 3.014 10 30 EGEERM CCOc1cc(C(=O)NCc2ccc(C#N)cc2F)cc(Cl)c1O ZINC000186785487 455835384 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C=C(C)C[C@@H](C)C(=O)Nc1ccc(-n2[n-]c(C3CC3)cc2=O)nc1 ZINC000585128014 1298034781 /nfs/dbraw/zinc/03/47/81/1298034781.db2.gz PNTKXDNAZKKPOZ-GFCCVEGCSA-N -1 0 326.400 3.125 10 30 EGEERM C=CC[C@H](C)OC(=O)CSc1[n-]c(=O)cc(C(F)(F)F)c1C#N ZINC000883941595 1302673489 /nfs/dbraw/zinc/67/34/89/1302673489.db2.gz CJTLZBYKMRREGT-QMMMGPOBSA-N -1 0 346.330 3.278 10 30 EGEERM C=CCCCN(CC)C(=O)c1ccc2c(c1)[n-]c(=S)n(CC)c2=O ZINC000890815928 1304886387 /nfs/dbraw/zinc/88/63/87/1304886387.db2.gz GECGZQXKWLHIIA-UHFFFAOYSA-N -1 0 345.468 3.133 10 30 EGEERM C=CCn1ncc2ccc(NC(=O)CC3(CC(=O)[O-])CCC3)cc21 ZINC000899843662 1317182632 /nfs/dbraw/zinc/18/26/32/1317182632.db2.gz VJTJJIXZSOHAPA-UHFFFAOYSA-N -1 0 327.384 3.196 10 30 EGEERM C=C(C)C[C@H](NC(=O)N[C@H](C)c1ccc2ncsc2c1)C(=O)[O-] ZINC000929036131 1328493477 /nfs/dbraw/zinc/49/34/77/1328493477.db2.gz CIYWZGHBVDTYMC-MFKMUULPSA-N -1 0 333.413 3.076 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)N[C@@H](C)c1ccccc1SC)C(=O)[O-] ZINC000929045018 1328495688 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N#Cc1ccnc([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000342571236 457371479 /nfs/dbraw/zinc/37/14/79/457371479.db2.gz OQZXNIIPAUXWOG-UHFFFAOYSA-N -1 0 328.180 3.061 10 30 EGEERM N#Cc1ccc([N-]S(=O)(=O)c2c(F)cccc2Cl)cc1F ZINC000357476848 457552508 /nfs/dbraw/zinc/55/25/08/457552508.db2.gz NBMQRBBYKCEGHF-UHFFFAOYSA-N -1 0 328.727 3.291 10 30 EGEERM C=CCCc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)OC)c(C)o1 ZINC000443422374 457763310 /nfs/dbraw/zinc/76/33/10/457763310.db2.gz IWRXVUGPWCIGSI-UHFFFAOYSA-N -1 0 349.408 3.294 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)N[C@H]2CCC[C@H]2C(C)(C)C)cc1C#N ZINC000412829331 458285249 /nfs/dbraw/zinc/28/52/49/458285249.db2.gz UHOXUQZFZKFSDV-OLZOCXBDSA-N -1 0 333.457 3.325 10 30 EGEERM C=CCCCS(=O)(=O)[N-]c1nc2c(s1)CN(C(C)(C)C)CC2 ZINC000424226708 458587382 /nfs/dbraw/zinc/58/73/82/458587382.db2.gz YEHJSSHGOQQMLU-UHFFFAOYSA-N -1 0 343.518 3.008 10 30 EGEERM C=CCSc1ccccc1NC(=O)CN1CCC[C@H](C)[C@@H]1C(=O)[O-] ZINC000424263453 458596713 /nfs/dbraw/zinc/59/67/13/458596713.db2.gz HGHDQZAFRNWLIH-SUMWQHHRSA-N -1 0 348.468 3.088 10 30 EGEERM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1nccc(C)c1C1CC1 ZINC000594729198 459143440 /nfs/dbraw/zinc/14/34/40/459143440.db2.gz KAEDIEXWTRRQNK-UHFFFAOYSA-N -1 0 327.409 3.248 10 30 EGEERM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3ccc4c(n3)CCCC4)nc1-2 ZINC000533546006 459252370 /nfs/dbraw/zinc/25/23/70/459252370.db2.gz SRTVPCAWGWGKJG-CYBMUJFWSA-N -1 0 331.379 3.030 10 30 EGEERM C=CCCCCCNC(=O)N[C@H](C(=O)[O-])c1ccc(OC)c(F)c1 ZINC000580445673 459260685 /nfs/dbraw/zinc/26/06/85/459260685.db2.gz VYCVTDZZUATXSV-HNNXBMFYSA-N -1 0 338.379 3.006 10 30 EGEERM CC(C)(C)c1cnc(C(C#N)=C([O-])c2cc3c(cn2)OCCO3)s1 ZINC000580948583 459266655 /nfs/dbraw/zinc/26/66/55/459266655.db2.gz SSLSNIYUQBJTSG-JTQLQIEISA-N -1 0 343.408 3.097 10 30 EGEERM CC[C@H](C)n1ncc(C([O-])=C(C#N)c2nc3[nH]ccc(C)c-3n2)c1C ZINC000581463712 459272600 /nfs/dbraw/zinc/27/26/00/459272600.db2.gz ITHWYDRHXYIYLQ-AAEUAGOBSA-N -1 0 336.399 3.232 10 30 EGEERM Cc1[nH][nH]c(=NC(=O)[C@@H](C)Oc2ccccc2C#N)c1-c1ccccc1 ZINC000523333327 459290091 /nfs/dbraw/zinc/29/00/91/459290091.db2.gz QPESFCNLHFMIAL-CQSZACIVSA-N -1 0 346.390 3.085 10 30 EGEERM Cc1ccsc1-c1nc(=NC(=O)[C@@]2(C#N)CC23CCCC3)s[n-]1 ZINC000568474399 459292501 /nfs/dbraw/zinc/29/25/01/459292501.db2.gz FSWDMKGBZSSTPU-INIZCTEOSA-N -1 0 344.465 3.410 10 30 EGEERM N#Cc1cc(S(=O)(=O)[N-]c2cnc3c(c2)CCCC3)ccc1Cl ZINC000541073295 459425158 /nfs/dbraw/zinc/42/51/58/459425158.db2.gz RAXHGUADBCPUHY-UHFFFAOYSA-N -1 0 347.827 3.286 10 30 EGEERM N#Cc1cnc2c(F)cc(F)cc2c1NC[C@@H](C(=O)[O-])C1CCC1 ZINC000595978542 459491631 /nfs/dbraw/zinc/49/16/31/459491631.db2.gz XYUONKSATNCSLS-CYBMUJFWSA-N -1 0 331.322 3.297 10 30 EGEERM CC1(C(=O)[O-])CCN(C(=O)N[C@H](CCCC#N)c2ccccc2)CC1 ZINC000592212048 459550740 /nfs/dbraw/zinc/55/07/40/459550740.db2.gz MDDZFQSHDLYTSP-MRXNPFEDSA-N -1 0 343.427 3.318 10 30 EGEERM C=CCCCS(=O)(=O)[N-][C@@H](c1cccc(F)c1F)C(F)(F)F ZINC000489654421 459569029 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/nfs/dbraw/zinc/46/10/83/1329461083.db2.gz HXIDOPYXIFYSII-INIZCTEOSA-N -1 0 346.427 3.285 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)[C@H](C)CSc1ccccc1)C(=O)[O-] ZINC000864183048 1329604476 /nfs/dbraw/zinc/60/44/76/1329604476.db2.gz GTIYJRCLYUTUQI-MFKMUULPSA-N -1 0 327.833 3.127 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)[C@H](C)Oc1cc(C)ccc1Cl)C(=O)[O-] ZINC000864185688 1329604753 /nfs/dbraw/zinc/60/47/53/1329604753.db2.gz ZOMMDBOWUZGDOB-JQWIXIFHSA-N -1 0 346.210 3.128 10 30 EGEERM O=C(/C=C\c1cn(C[C@@H]2CCOC2)nn1)c1ccc2ccccc2c1[O-] ZINC000865221275 1329677174 /nfs/dbraw/zinc/67/71/74/1329677174.db2.gz WWNZPGWHLFQGQD-QPBFKRLHSA-N -1 0 349.390 3.070 10 30 EGEERM C#C[C@H](NC(=O)c1nn(-c2ccc(C(C)C)cc2)cc1[O-])C(C)(C)C ZINC001141643929 1378356803 /nfs/dbraw/zinc/35/68/03/1378356803.db2.gz CCBMBWYBQBNJIJ-KRWDZBQOSA-N -1 0 339.439 3.479 10 30 EGEERM CN(CC(F)(F)C(F)(F)F)C(=O)c1cc(F)c(F)c([O-])c1F ZINC001144911543 1378780293 /nfs/dbraw/zinc/78/02/93/1378780293.db2.gz QAFIILQLCKTSKT-UHFFFAOYSA-N -1 0 337.166 3.079 10 30 EGEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@H](C)c1ncc(-c2ccccc2)o1 ZINC001147441766 1379022376 /nfs/dbraw/zinc/02/23/76/1379022376.db2.gz OUNFIJPSECUAAM-GFCCVEGCSA-N -1 0 348.362 3.113 10 30 EGEERM C=CCCO[N-]C(=O)Cn1c(C)c(Br)c2ccccc21 ZINC001149451943 1379384357 /nfs/dbraw/zinc/38/43/57/1379384357.db2.gz LMBWLBZKMWIBAD-UHFFFAOYSA-N -1 0 337.217 3.336 10 30 EGEERM C#CCC1(C(=O)Nc2nccc(Br)c2[O-])CCCCC1 ZINC001150031886 1379486687 /nfs/dbraw/zinc/48/66/87/1379486687.db2.gz GZWLRUGSKGQKRU-UHFFFAOYSA-N -1 0 337.217 3.462 10 30 EGEERM Cc1ccc(CC(=O)[N-]Oc2cccc(C#N)c2)c(Br)c1 ZINC001151432037 1379718826 /nfs/dbraw/zinc/71/88/26/1379718826.db2.gz PARNFDYBXDXQAJ-UHFFFAOYSA-N -1 0 345.196 3.282 10 30 EGEERM N#Cc1ccc([O-])c(NC(=O)c2cccc(Nc3cnccn3)c2)c1 ZINC001153000111 1380005255 /nfs/dbraw/zinc/00/52/55/1380005255.db2.gz OPPACDNAQXJOJA-UHFFFAOYSA-N -1 0 331.335 3.050 10 30 EGEERM Cc1ccc([C@H]2C[C@@H](C)CCN2C(=O)c2[n-]c(=O)c(C#N)cc2C)o1 ZINC001294077536 1382414929 /nfs/dbraw/zinc/41/49/29/1382414929.db2.gz IPTHWLHCQABGHI-XHDPSFHLSA-N -1 0 339.395 3.482 10 30 EGEERM CC#CC[C@@H](CO)NC(=O)c1cc(-c2ccccc2)cc(Cl)c1[O-] ZINC001161609761 1382456711 /nfs/dbraw/zinc/45/67/11/1382456711.db2.gz QRCCEPOTNWKZCW-HNNXBMFYSA-N -1 0 343.810 3.217 10 30 EGEERM C#C[C@@H](NC(=O)c1cc(Cl)c2ccccc2c1[O-])[C@H]1CCCO1 ZINC001296698681 1383050937 /nfs/dbraw/zinc/05/09/37/1383050937.db2.gz DHZKCYGDXBJYPR-HZPDHXFCSA-N -1 0 329.783 3.109 10 30 EGEERM C=C[C@H](C)O[N-]C(=O)[C@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)C ZINC001164414565 1383185310 /nfs/dbraw/zinc/18/53/10/1383185310.db2.gz RHJKKUOPMLPBEI-STQMWFEESA-N -1 0 328.453 3.280 10 30 EGEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)NCc1c(Cl)oc2ccccc21 ZINC001166732982 1383468379 /nfs/dbraw/zinc/46/83/79/1383468379.db2.gz OTXVJALOWQUWAW-UHFFFAOYSA-N -1 0 341.754 3.297 10 30 EGEERM C=CCC1(NC(=O)c2ncc(Br)cc2[O-])CCCC1 ZINC001166839506 1383485759 /nfs/dbraw/zinc/48/57/59/1383485759.db2.gz ORLMNSNOSNQUAL-UHFFFAOYSA-N -1 0 325.206 3.168 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)N[C@H](C)c1ccc(Cl)c(F)c1)C(=O)[O-] ZINC001335467053 1390687835 /nfs/dbraw/zinc/68/78/35/1390687835.db2.gz WTWNKQGKOBCDRU-PRHODGIISA-N -1 0 349.189 3.435 10 30 EGEERM N#Cc1cc(C(=O)Nc2ccc(Br)c([O-])c2)ccc1F ZINC001345451343 1390860679 /nfs/dbraw/zinc/86/06/79/1390860679.db2.gz DSWGJPNNMWSWOW-UHFFFAOYSA-N -1 0 335.132 3.418 10 30 EGEERM C=C(C)c1cccc(NC(=O)N[C@H](C(=O)[O-])[C@@H]2CCC[C@H](OC)C2)c1 ZINC000900355975 939279614 /nfs/dbraw/zinc/27/96/14/939279614.db2.gz XQZMWVWXXJXJKJ-PVAVHDDUSA-N -1 0 346.427 3.500 10 30 EGEERM C=C1C(=O)[C@]23C[C@@]1(O)CC=C2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000198477282 290675330 /nfs/dbraw/zinc/67/53/30/290675330.db2.gz MOEGAVNUGPZNDZ-OBHGLWADSA-N -1 0 330.424 3.254 10 30 biogenic EGEERM N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC(C(=O)[O-])CC1 ZINC000040165727 213278207 /nfs/dbraw/zinc/27/82/07/213278207.db2.gz QWALSBXPXBYPKW-UHFFFAOYSA-N -1 0 331.759 3.168 10 30 EGEERM CN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000016904202 211940343 /nfs/dbraw/zinc/94/03/43/211940343.db2.gz HNDSFJNLMLOQFT-YGROJOGNSA-N -1 0 328.349 3.212 10 30 EGEERM N#Cc1cccnc1[N-]S(=O)(=O)Cc1ccc(Cl)cc1Cl ZINC000194717601 266139819 /nfs/dbraw/zinc/13/98/19/266139819.db2.gz USHJUQFCHUGHAG-UHFFFAOYSA-N -1 0 342.207 3.202 10 30 EGEERM Cc1ncc(S(=O)(=O)[N-]c2ccccc2NC(C)(C)C)cc1C#N ZINC000427330862 268087522 /nfs/dbraw/zinc/08/75/22/268087522.db2.gz MVBGTEGLWZNOOS-UHFFFAOYSA-N -1 0 344.440 3.273 10 30 EGEERM CC(C)(O)[C@@H]1Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2[O-])O1 ZINC000005962396 452913630 /nfs/dbraw/zinc/91/36/30/452913630.db2.gz ZRPXWNBCRBPVHB-YXOJNZSOSA-N -1 0 340.375 3.068 10 30 biogenic,in-vitro EGEERM COc1ccc(/C=C/C(=O)c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1 ZINC000013361740 453461426 /nfs/dbraw/zinc/46/14/26/453461426.db2.gz BMABFOISCVTURH-YQJFHSMKSA-N -1 0 326.348 3.443 10 30 EGEERM C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1nn(-c2ccc(F)cc2C)cc1[O-] ZINC000620309079 460608999 /nfs/dbraw/zinc/60/89/99/460608999.db2.gz JIWQQULJHUBQFJ-GASCZTMLSA-N -1 0 341.386 3.349 10 30 EGEERM CCCOc1ccccc1CCCCCC(=O)[N-]S(C)(=O)=O ZINC000027644226 453819718 /nfs/dbraw/zinc/81/97/18/453819718.db2.gz UDNMZEUQFKDINL-UHFFFAOYSA-N -1 0 327.446 3.494 10 30 EGEERM CSCc1ccc(NC(=O)c2cc(C#N)c(SC)[n-]c2=O)cc1 ZINC000067180854 453909677 /nfs/dbraw/zinc/90/96/77/453909677.db2.gz LEDSXWLRDWRZMX-UHFFFAOYSA-N -1 0 345.449 3.496 10 30 EGEERM Cc1nc(C(C)C)sc1C([O-])=C(C#N)c1nnc2n1CCCCC2 ZINC000077479744 454110567 /nfs/dbraw/zinc/11/05/67/454110567.db2.gz JVVPBFIJOLRETB-LBPRGKRZSA-N -1 0 343.456 3.383 10 30 EGEERM COc1cc(C#N)c(NC(=O)c2cc(Cl)ccc2[O-])cc1OC ZINC000090563091 454322352 /nfs/dbraw/zinc/32/23/52/454322352.db2.gz AIHGXPKGNHATFH-UHFFFAOYSA-N -1 0 332.743 3.187 10 30 EGEERM Cc1cc([N+](=O)[O-])ccc1C([O-])=C(C#N)c1nc2ccccc2n1C ZINC000102115776 454494473 /nfs/dbraw/zinc/49/44/73/454494473.db2.gz YRMPTVRFTBJWQC-CQSZACIVSA-N -1 0 334.335 3.280 10 30 EGEERM N#Cc1cccc([N-]S(=O)(=O)c2ccc(-c3ccno3)s2)c1 ZINC000065031138 454525331 /nfs/dbraw/zinc/52/53/31/454525331.db2.gz XPJGUTLXKIAENO-UHFFFAOYSA-N -1 0 331.378 3.076 10 30 EGEERM COc1ccc(Cn2[n-]c(C(C)(C)C)c(CCC#N)c2=O)cc1C#N ZINC000153531008 454803791 /nfs/dbraw/zinc/80/37/91/454803791.db2.gz CVRJRDITPQVYDA-UHFFFAOYSA-N -1 0 338.411 3.271 10 30 EGEERM COc1ccc(C=Nc2cccc3c(=O)[nH][n-]c(=O)c23)c2ccccc12 ZINC000252462380 455805280 /nfs/dbraw/zinc/80/52/80/455805280.db2.gz RWHSKYOYQJWJBT-UHFFFAOYSA-N -1 0 345.358 3.129 10 30 EGEERM N#Cc1ccccc1CSCCNC(=O)c1c([O-])cc(F)cc1F ZINC000195288202 455941375 /nfs/dbraw/zinc/94/13/75/455941375.db2.gz CDRMWFNLHVZQDG-UHFFFAOYSA-N -1 0 348.374 3.205 10 30 EGEERM CC(C)(CCC#N)CNC(=O)N[C@H](CCC(=O)[O-])Cc1ccccc1 ZINC000263433858 456150191 /nfs/dbraw/zinc/15/01/91/456150191.db2.gz ZLEDXZXASJGUBO-MRXNPFEDSA-N -1 0 345.443 3.092 10 30 EGEERM C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)n(-c2ccc(C)cc2)[n-]1 ZINC000617039289 460723142 /nfs/dbraw/zinc/72/31/42/460723142.db2.gz FNCIQZWYOJHTLQ-WBVHZDCISA-N -1 0 339.439 3.339 10 30 EGEERM C=CC[C@@H]1CCCC[C@H]1NC(=O)c1cc(=O)n(-c2ccc(C)cc2)[n-]1 ZINC000617039287 460723348 /nfs/dbraw/zinc/72/33/48/460723348.db2.gz FNCIQZWYOJHTLQ-NVXWUHKLSA-N -1 0 339.439 3.339 10 30 EGEERM C=CCN(Cc1ccc(OC)cc1)C(=O)c1cccc([O-])c1[N+](=O)[O-] ZINC000343074581 456389533 /nfs/dbraw/zinc/38/95/33/456389533.db2.gz VNGQGABDHYOEOG-UHFFFAOYSA-N -1 0 342.351 3.137 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)Nc2cc(F)cc(F)c2F)cc1C#N ZINC000348139538 456510244 /nfs/dbraw/zinc/51/02/44/456510244.db2.gz CWHRESXDRDQXTM-UHFFFAOYSA-N -1 0 339.298 3.050 10 30 EGEERM CO[C@@H](C)c1cccc(NC(=O)c2cc(C#N)c(SC)[n-]c2=O)c1 ZINC000339275344 457034999 /nfs/dbraw/zinc/03/49/99/457034999.db2.gz KRVLODQGOWLITF-JTQLQIEISA-N -1 0 343.408 3.340 10 30 EGEERM C=C(C)C[C@@H](C)C(=O)N=c1cc(-c2ccn(Cc3ccccc3)n2)[n-][nH]1 ZINC000360442301 457311629 /nfs/dbraw/zinc/31/16/29/457311629.db2.gz MRKLJZHHNNLTEN-OAHLLOKOSA-N -1 0 349.438 3.284 10 30 EGEERM CO[C@@H](C)c1nc(C)c(C([O-])=C(C#N)c2cc(C)nc(C)n2)s1 ZINC000429343168 458319945 /nfs/dbraw/zinc/31/99/45/458319945.db2.gz BWJZQRGIGOUHFN-CMPLNLGQSA-N -1 0 330.413 3.056 10 30 EGEERM Cc1cnc(-c2cccc([N-]S(=O)(=O)c3ccc(C#N)s3)c2)o1 ZINC000373760057 458593959 /nfs/dbraw/zinc/59/39/59/458593959.db2.gz JUWBCDQRNQLLIT-UHFFFAOYSA-N -1 0 345.405 3.384 10 30 EGEERM C=CCC1(C(=O)N=c2[nH][n-]c(-c3ccc(C)o3)c2C)CCOCC1 ZINC000424888607 458758777 /nfs/dbraw/zinc/75/87/77/458758777.db2.gz GSRJMRUVHJWOLB-UHFFFAOYSA-N -1 0 329.400 3.020 10 30 EGEERM C=C(C)COc1cccc(NC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)[O-])c1 ZINC000566657008 458976261 /nfs/dbraw/zinc/97/62/61/458976261.db2.gz SFJCRVTXUAUVSU-JQFCIGGWSA-N -1 0 344.411 3.359 10 30 EGEERM N#CC1(c2ccc(CN[C@H](C(=O)[O-])c3c(F)cccc3F)cc2)CC1 ZINC000594691114 459131433 /nfs/dbraw/zinc/13/14/33/459131433.db2.gz QZUZAFOJHPVTLS-KRWDZBQOSA-N -1 0 342.345 3.435 10 30 EGEERM C=CCOc1ccccc1CN=c1[n-]nc(-c2ccccc2OC)o1 ZINC000521650862 459170733 /nfs/dbraw/zinc/17/07/33/459170733.db2.gz GDSQMXPXVLLSEQ-UHFFFAOYSA-N -1 0 337.379 3.344 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)N2CCCC3(CCCC3)C2)cc1C#N ZINC000525877821 459510651 /nfs/dbraw/zinc/51/06/51/459510651.db2.gz JJYYWJGUKFYBMX-UHFFFAOYSA-N -1 0 331.441 3.177 10 30 EGEERM Cc1cc(N[C@@H]2CC[C@H](C(=O)[O-])C2)n2c3ccccc3nc2c1C#N ZINC000592420881 459597665 /nfs/dbraw/zinc/59/76/65/459597665.db2.gz LJLXEIQWBLPPDW-QWHCGFSZSA-N -1 0 334.379 3.333 10 30 EGEERM Cc1cc([N-]S(=O)(=O)c2ccc(C#N)cc2C)nn1[C@H](C)C1CC1 ZINC000543166170 459629682 /nfs/dbraw/zinc/62/96/82/459629682.db2.gz PINJHAZMEONKMR-CYBMUJFWSA-N -1 0 344.440 3.143 10 30 EGEERM N#C[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)[O-])c(F)c3)n2)CC1 ZINC000584598121 459774949 /nfs/dbraw/zinc/77/49/49/459774949.db2.gz FWSYROPPSHEMTM-XYPYZODXSA-N -1 0 340.358 3.360 10 30 EGEERM CC(C)c1ccc(-n2cc([O-])c(C(=O)N3CC[C@](C)(C#N)C3)n2)cc1 ZINC000598409340 459892991 /nfs/dbraw/zinc/89/29/91/459892991.db2.gz GCGQRKQEMNLGAT-LJQANCHMSA-N -1 0 338.411 3.077 10 30 EGEERM CC(C)(C)C[C@@H]([N-]S(=O)(=O)CC1(C#N)CCCC1)C(F)(F)F ZINC000546074634 459895365 /nfs/dbraw/zinc/89/53/65/459895365.db2.gz FQVJKOPTTSEQTB-LLVKDONJSA-N -1 0 340.411 3.357 10 30 EGEERM CSc1[n-]c(=O)c(C(=O)N[C@@H](C)[C@H]2CC3CCC2CC3)cc1C#N ZINC000575067313 459919724 /nfs/dbraw/zinc/91/97/24/459919724.db2.gz IXFAROLDRSKBLM-DLOFLVKXSA-N -1 0 345.468 3.325 10 30 EGEERM C[C@@]1(C#N)CCN(C(=O)c2cc(Cl)cc(Br)c2[O-])C1 ZINC000598774349 460030180 /nfs/dbraw/zinc/03/01/80/460030180.db2.gz GYGKETMBIRIBIT-ZDUSSCGKSA-N -1 0 343.608 3.184 10 30 EGEERM CCC(NC(=O)c1cc(C#N)c(SC)[n-]c1=O)(C1CC1)C1CC1 ZINC000600247668 460456538 /nfs/dbraw/zinc/45/65/38/460456538.db2.gz WLPDEQQOXRIARE-UHFFFAOYSA-N -1 0 331.441 3.079 10 30 EGEERM C=C(C)C[C@H](NC(=O)CCCCOc1cc(C)ccc1C)C(=O)[O-] ZINC000630325049 461095369 /nfs/dbraw/zinc/09/53/69/461095369.db2.gz GRFPGLPIRMHKAR-INIZCTEOSA-N -1 0 333.428 3.388 10 30 EGEERM C=C(C)C[C@@H](NC(=O)CCc1ccccc1OC(F)(F)F)C(=O)[O-] ZINC000630326721 461096312 /nfs/dbraw/zinc/09/63/12/461096312.db2.gz SHDPLRXBLRDSPZ-GFCCVEGCSA-N -1 0 345.317 3.053 10 30 EGEERM C=C(C)C[C@@H](NC(=O)Nc1ccc(O[C@H]2CC2(F)F)cc1)C(=O)[O-] ZINC000630550908 461185447 /nfs/dbraw/zinc/18/54/47/461185447.db2.gz YYIIGVJRLPCKLS-OLZOCXBDSA-N -1 0 340.326 3.014 10 30 EGEERM CC(=O)NCc1ccc(C([O-])=C(C#N)c2nc(C3CC3)cs2)s1 ZINC000647377564 461669000 /nfs/dbraw/zinc/66/90/00/461669000.db2.gz VGKBBQDTLWCZAB-GFCCVEGCSA-N -1 0 345.449 3.208 10 30 EGEERM C=CCOc1ccccc1CNC(=O)N(CC(=O)[O-])C1CCCCC1 ZINC000684731998 550362162 /nfs/dbraw/zinc/36/21/62/550362162.db2.gz LXUAZAVPYTXWJU-UHFFFAOYSA-N -1 0 346.427 3.180 10 30 EGEERM N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(-c2ccccc2)nc1 ZINC000062545999 1291993627 /nfs/dbraw/zinc/99/36/27/1291993627.db2.gz SIPLHTKNSBSGKM-UHFFFAOYSA-N -1 0 335.388 3.421 10 30 EGEERM CCOc1ccccc1C(=O)[N-]S(=O)(=O)[C@H](C)c1ccccc1 ZINC000077879951 1292488733 /nfs/dbraw/zinc/48/87/33/1292488733.db2.gz BTKRBFMZTNZYQI-CYBMUJFWSA-N -1 0 333.409 3.481 10 30 EGEERM COc1ccc(OC)c(/C=C/C(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000136508585 1293817378 /nfs/dbraw/zinc/81/73/78/1293817378.db2.gz XAQHAYXQOYYAQL-GQCTYLIASA-N -1 0 329.308 3.214 10 30 EGEERM C=CC1(S(=O)(=O)[N-]C(=O)c2ccc([C@@H](C)C(F)(F)F)cc2)CC1 ZINC000870837887 1296110464 /nfs/dbraw/zinc/11/04/64/1296110464.db2.gz YSAKKDCXQBBJJD-SNVBAGLBSA-N -1 0 347.358 3.131 10 30 EGEERM C=CCC(C)(C)C(=O)[N-]S(=O)(=O)[C@H](C)c1cccc(Cl)c1 ZINC000873561730 1297583715 /nfs/dbraw/zinc/58/37/15/1297583715.db2.gz YUCWMYBZMLLVFN-LLVKDONJSA-N -1 0 329.849 3.449 10 30 EGEERM C=CCn1cc2ccc(NC(=O)[C@H](CC(=O)[O-])CC(C)C)cc2n1 ZINC000899847526 1317183134 /nfs/dbraw/zinc/18/31/34/1317183134.db2.gz OQDMPTYGEVWWRD-AWEZNQCLSA-N -1 0 329.400 3.298 10 30 EGEERM CC[C@H](NCc1nn(C)cc1Br)c1cccc(C#N)c1[O-] ZINC000926522402 1325585806 /nfs/dbraw/zinc/58/58/06/1325585806.db2.gz RTKSZFVYQAJRRE-ZDUSSCGKSA-N -1 0 349.232 3.001 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)N[C@H](CC)c1ccc(OC)cc1)C(=O)[O-] ZINC000929026017 1328490678 /nfs/dbraw/zinc/49/06/78/1328490678.db2.gz LBOIWQOKDSWIIM-ZIAGYGMSSA-N -1 0 340.807 3.041 10 30 EGEERM CC(=NNC[C@H]1COc2ccccc2O1)[C@@H](C)CCCCC(=O)[O-] ZINC000863199349 1329533447 /nfs/dbraw/zinc/53/34/47/1329533447.db2.gz XGMACFWMIKIFIQ-ZFWWWQNUSA-N -1 0 334.416 3.073 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)c1cccc(OCC=C(C)C)c1)C(=O)[O-] ZINC000864183252 1329604604 /nfs/dbraw/zinc/60/46/04/1329604604.db2.gz IUCOPFQTXSYABI-OAHLLOKOSA-N -1 0 337.803 3.357 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)CCCOc1ccc(Cl)cc1)C(=O)[O-] ZINC000864185044 1329604870 /nfs/dbraw/zinc/60/48/70/1329604870.db2.gz SDFZZQLNEKSRET-ZDUSSCGKSA-N -1 0 346.210 3.211 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)C[C@@H](C)c1ccc(F)cc1F)C(=O)[O-] ZINC000864186111 1329605178 /nfs/dbraw/zinc/60/51/78/1329605178.db2.gz JFEMLOHHJUJFDA-OQPBUACISA-N -1 0 331.746 3.170 10 30 EGEERM O=C1[C@@H](/N=C\c2cc(Cl)cc(Cl)c2[O-])CCN1C1CCC1 ZINC000864347740 1329609167 /nfs/dbraw/zinc/60/91/67/1329609167.db2.gz XDSZRKJZTQACLH-WUQDTEKSSA-N -1 0 327.211 3.271 10 30 EGEERM C=C(Cl)C[C@@H](NC(=O)NC[C@@H](C)Sc1ccccc1)C(=O)[O-] ZINC000864526342 1329622705 /nfs/dbraw/zinc/62/27/05/1329622705.db2.gz FZFXJTFGEHLAMW-DGCLKSJQSA-N -1 0 342.848 3.062 10 30 EGEERM C=C(Cl)C[C@H](NC(=O)N[C@@H]1CCc2cc(Cl)ccc21)C(=O)[O-] ZINC000864537795 1329624207 /nfs/dbraw/zinc/62/42/07/1329624207.db2.gz NQLYYDATPMTUPE-OLZOCXBDSA-N -1 0 343.210 3.222 10 30 EGEERM N#Cc1cccc(-c2cc(C(=O)[N-]c3c(F)ccnc3F)on2)c1 ZINC001129484118 1373388902 /nfs/dbraw/zinc/38/89/02/1373388902.db2.gz PSQKRGCWVJQOCZ-UHFFFAOYSA-N -1 0 326.262 3.139 10 30 EGEERM C#C[C@H](NC(=O)c1cccc(F)c1[O-])c1ccc(Br)cc1 ZINC001129731643 1373417293 /nfs/dbraw/zinc/41/72/93/1373417293.db2.gz XPZAYAZJPAJPMG-AWEZNQCLSA-N -1 0 348.171 3.398 10 30 EGEERM N#Cc1cccc(NC(=O)c2cc(Br)c(F)cc2[O-])c1 ZINC001135494528 1377117723 /nfs/dbraw/zinc/11/77/23/1377117723.db2.gz FRQNCKDWFJRJMJ-UHFFFAOYSA-N -1 0 335.132 3.418 10 30 EGEERM CCCCCCCCCNC(=O)c1nc[n-]c(=O)c1Br ZINC001136166483 1377360036 /nfs/dbraw/zinc/36/00/36/1377360036.db2.gz MKNPZDZPIWGOKG-UHFFFAOYSA-N -1 0 344.253 3.425 10 30 EGEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N(C)Cc1cccc2ccccc21 ZINC001136287929 1377372511 /nfs/dbraw/zinc/37/25/11/1377372511.db2.gz XVXOOFCMXFHTPY-UHFFFAOYSA-N -1 0 331.375 3.393 10 30 EGEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)Nc1cccnc1Oc1ccccc1 ZINC001141603380 1378349855 /nfs/dbraw/zinc/34/98/55/1378349855.db2.gz MLOOORAPLRRVKO-UHFFFAOYSA-N -1 0 346.346 3.407 10 30 EGEERM C=C(C)CO[N-]C(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCCC1(C)C ZINC001144640103 1378754429 /nfs/dbraw/zinc/75/44/29/1378754429.db2.gz KKOXRBRSLZOKNS-ZDUSSCGKSA-N -1 0 326.437 3.036 10 30 EGEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N(C)[C@@H](C)c1ccc(Cl)cc1 ZINC001151953455 1379824959 /nfs/dbraw/zinc/82/49/59/1379824959.db2.gz KEJVPRJCKLWQFX-NSHDSACASA-N -1 0 329.787 3.454 10 30 EGEERM C#CCC1(NC(=O)c2ncc(Br)cc2[O-])CCCCC1 ZINC001156690190 1380611122 /nfs/dbraw/zinc/61/11/22/1380611122.db2.gz FUAYHCGCIURXPT-UHFFFAOYSA-N -1 0 337.217 3.006 10 30 EGEERM COc1cc(C([O-])=C(C#N)c2ncc(F)cc2F)cc2c1O[C@@H](C)C2 ZINC001346001747 1390899927 /nfs/dbraw/zinc/89/99/27/1390899927.db2.gz ZSPMGUWLFSYENS-ZANVPECISA-N -1 0 344.317 3.182 10 30 EGEERM CCCn1ncc(C([O-])=C(C#N)c2ncc(F)cc2F)c1C1CC1 ZINC001350353953 1391452546 /nfs/dbraw/zinc/45/25/46/1391452546.db2.gz PESYTFDWUJIFNU-GFCCVEGCSA-N -1 0 330.338 3.334 10 30 EGEERM C=CC[C@H](NC(=O)N[C@@H](C(=O)[O-])C1CCCCCC1)c1ccncc1 ZINC000929034080 939795724 /nfs/dbraw/zinc/79/57/24/939795724.db2.gz QJPWGGRQJUTQSE-DLBZAZTESA-N -1 0 345.443 3.422 10 30 EGEERM C[C@H]1CC[C@@](NC(=O)c2cccc(CC#N)c2)(C(=O)[O-])c2ccccc21 ZINC001123398771 939825194 /nfs/dbraw/zinc/82/51/94/939825194.db2.gz PPWYNTQSIWQTIV-QKKBWIMNSA-N -1 0 348.402 3.360 10 30 EGEERM