smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cn2c(n1)[C@H](CNC(=O)[C@H]1CCCCN1Cc1ccccc1)CCC2 ZINC000329344430 1094851741 /nfs/dbraw/zinc/85/17/41/1094851741.db2.gz BOHWXGCFUXDCNG-VQTJNVASSA-N 0 1 366.509 4.080 10 30 FIEEMN C[C@@H]1CCN(C(=O)NC2CC(c3cccc(Cl)c3)C2)C[C@H]1n1ccnc1 ZINC000329897679 1087673981 /nfs/dbraw/zinc/67/39/81/1087673981.db2.gz DBIHTFTXMUKWEU-WLHONDITSA-N 0 1 372.900 4.280 10 30 FIEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N1CCC[C@H]1c1ccccc1)C2 ZINC000329241048 1094795209 /nfs/dbraw/zinc/79/52/09/1094795209.db2.gz RLEFQGFZLBXCOG-ROUUACIJSA-N 0 1 366.509 4.247 10 30 FIEEMN Cc1ccc([C@H](NC(=O)CN2CC[C@]3(O)CCCC[C@H]3C2)C2CC2)cc1 ZINC000330139484 1089643074 /nfs/dbraw/zinc/64/30/74/1089643074.db2.gz WHRAOJOJDNITEN-ILWGZMRPSA-N 0 1 356.510 4.030 10 30 FIEEMN Cc1ccc(CN[C@@H](C)c2ccc(C#N)s2)c(-n2cc(Cl)cn2)n1 ZINC000191531074 1102274653 /nfs/dbraw/zinc/27/46/53/1102274653.db2.gz STJQKNILQKQYLQ-LBPRGKRZSA-N 0 1 357.870 4.013 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)NC[C@@H]3CCCC[C@H]3C(F)(F)F)C2)n[nH]1 ZINC000328687269 1081496170 /nfs/dbraw/zinc/49/61/70/1081496170.db2.gz GWMWYBCHZUZZHQ-RRFJBIMHSA-N 0 1 372.435 4.180 10 30 FIEEMN CCc1nccn1[C@@H]1CCCN(C([O-])=[NH+][C@@H](c2ccc(C)cc2)C2CC2)C1 ZINC000329685937 1087186777 /nfs/dbraw/zinc/18/67/77/1087186777.db2.gz UUNLZSIDWALNBC-CTNGQTDRSA-N 0 1 366.509 4.456 10 30 FIEEMN O=C(NC1CC(c2cccc(Cl)c2)C1)N1CCC[C@@H](c2ncc[nH]2)C1 ZINC000329774736 1087286555 /nfs/dbraw/zinc/28/65/55/1087286555.db2.gz MOUDCFRGSOLVOK-HPUBIQBYSA-N 0 1 358.873 4.103 10 30 FIEEMN N=C(Nc1ccc(Br)cc1Br)c1ccccc1 ZINC000062993778 205292864 /nfs/dbraw/zinc/29/28/64/205292864.db2.gz DDZIMLIWWCOQJV-UHFFFAOYSA-N 0 1 354.045 4.249 10 30 FIEEMN Cn1nccc1C1CCN(C(=O)NC2CC(c3cccc(Cl)c3)C2)CC1 ZINC000329782574 1087312301 /nfs/dbraw/zinc/31/23/01/1087312301.db2.gz ULRWEXHQWDXBIQ-UHFFFAOYSA-N 0 1 372.900 4.113 10 30 FIEEMN CCOc1ccc(-c2csc([N-][NH+]=Cc3ccc(N(C)C)cc3)n2)cc1 ZINC000033428893 520810252 /nfs/dbraw/zinc/81/02/52/520810252.db2.gz VAXMBZDIDRVXFI-BKUYFWCQSA-N 0 1 366.490 4.143 10 30 FIEEMN COc1cccc(/C(C)=N/N2CCN(Cc3cccc4ccccc43)CC2)c1 ZINC000025329325 525757100 /nfs/dbraw/zinc/75/71/00/525757100.db2.gz WNQPOFOJLLMBOG-NCELDCMTSA-N 0 1 373.500 4.390 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)N[C@@H](C)c3ccc(Cl)s3)C2)n[nH]1 ZINC000328786826 1082580001 /nfs/dbraw/zinc/58/00/01/1082580001.db2.gz JGFOSSGJORLJHG-NWDGAFQWSA-N 0 1 352.891 4.288 10 30 FIEEMN N#Cc1c(NC(=O)CCN2CCO[C@H]3CCCC[C@H]32)sc2c1CCCC2 ZINC000329147391 1086721413 /nfs/dbraw/zinc/72/14/13/1086721413.db2.gz OZELIMWGYHLNCX-SJORKVTESA-N 0 1 373.522 4.120 10 30 FIEEMN C[C@@H]1CCN(C(=O)NC2CC(c3cccc(Cl)c3)C2)C[C@@H]1n1ccnc1 ZINC000329897678 1087674265 /nfs/dbraw/zinc/67/42/65/1087674265.db2.gz DBIHTFTXMUKWEU-LEDLJOFTSA-N 0 1 372.900 4.280 10 30 FIEEMN Cc1cnn(CC2CCN([C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)c1 ZINC000329201349 1094779151 /nfs/dbraw/zinc/77/91/51/1094779151.db2.gz XSHBSERCZNQCOZ-JRBPQWBISA-N 0 1 360.546 4.073 10 30 FIEEMN N#Cc1c(NC(=O)CCN[C@@H]2CCC[C@H]2C#N)sc2c1CCCCC2 ZINC000329370475 1086931893 /nfs/dbraw/zinc/93/18/93/1086931893.db2.gz ATCDKZWGRNVNBN-XJKSGUPXSA-N 0 1 356.495 4.149 10 30 FIEEMN CCc1nccn1[C@@H]1CCCN(C([O-])=[NH+][C@@H](c2ccccc2C)C2CC2)C1 ZINC000329658809 1087157729 /nfs/dbraw/zinc/15/77/29/1087157729.db2.gz HJDANFOSNLPYHG-WIYYLYMNSA-N 0 1 366.509 4.456 10 30 FIEEMN C=CCc1cccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000005631313 519141127 /nfs/dbraw/zinc/14/11/27/519141127.db2.gz YTUCZKXESOQLPH-UFFVCSGVSA-N 0 1 365.311 4.494 10 30 FIEEMN O=C(Cc1ccccc1)C(Cc1ccccc1)=NNc1ccc([N+](=O)[O-])cc1 ZINC000013402537 527275319 /nfs/dbraw/zinc/27/53/19/527275319.db2.gz JOEMWHHJJACILI-DARPEHSRSA-N 0 1 373.412 4.417 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)N[C@H](C)c3ccc(Cl)s3)C2)n[nH]1 ZINC000328786830 1082580273 /nfs/dbraw/zinc/58/02/73/1082580273.db2.gz JGFOSSGJORLJHG-VXGBXAGGSA-N 0 1 352.891 4.288 10 30 FIEEMN N#Cc1ccccc1Cn1cccc1CN[C@H]1CCOc2ccc(F)cc21 ZINC000187820636 1085715370 /nfs/dbraw/zinc/71/53/70/1085715370.db2.gz KVJKIIKFIPYAQJ-NRFANRHFSA-N 0 1 361.420 4.161 10 30 FIEEMN CCc1nccn1[C@@H]1CCCN(C([O-])=[NH+][C@H](c2ccccc2C)C2CC2)C1 ZINC000329658808 1087157602 /nfs/dbraw/zinc/15/76/02/1087157602.db2.gz HJDANFOSNLPYHG-NQIIRXRSSA-N 0 1 366.509 4.456 10 30 FIEEMN Cc1nccn1C[C@H]1CCCN1C(=O)NC1CC(c2cccc(Cl)c2)C1 ZINC000330202014 1090374884 /nfs/dbraw/zinc/37/48/84/1090374884.db2.gz YSOFEROAWYKORB-NKELODKYSA-N 0 1 372.900 4.170 10 30 FIEEMN O=C(N[C@@H]1CCCc2cn[nH]c21)[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000330152639 1095396979 /nfs/dbraw/zinc/39/69/79/1095396979.db2.gz MDTQQBMLZRYJIB-RBSFLKMASA-N 0 1 360.255 4.310 10 30 FIEEMN COc1ccc(CN[C@H]2CCOc3c(C)cccc32)cc1OCCCC#N ZINC000188949245 1101852337 /nfs/dbraw/zinc/85/23/37/1101852337.db2.gz DPUSWMFXTXQORS-IBGZPJMESA-N 0 1 366.461 4.300 10 30 FIEEMN Cn1nccc1[C@H]1[C@H](CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@H]3C2)CCCN1C ZINC000328920755 1104602179 /nfs/dbraw/zinc/60/21/79/1104602179.db2.gz BEZFCYPDOWTEJR-ZFORQUDYSA-N 0 1 372.557 4.366 10 30 FIEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N1CCCC[C@@H]1Cc1ccccc1)CCC2 ZINC000328659048 1080826494 /nfs/dbraw/zinc/82/64/94/1080826494.db2.gz SBDOSQKYOGUXMA-VQTJNVASSA-N 0 1 366.509 4.080 10 30 FIEEMN CCc1nccn1[C@@H]1CCCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1 ZINC000329131473 1094752471 /nfs/dbraw/zinc/75/24/71/1094752471.db2.gz AFGKOOHDYVJDLD-RQJZOYDLSA-N 0 1 370.541 4.008 10 30 FIEEMN O=C(N[C@@H]1CCCc2cn[nH]c21)N[C@@H]1CC2(CCCC2)Oc2ccccc21 ZINC000330160569 1095398145 /nfs/dbraw/zinc/39/81/45/1095398145.db2.gz SBVZKCNVIQAZGE-IAGOWNOFSA-N 0 1 366.465 4.127 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)N[C@@H]3CC[C@H](C)c4ccccc43)C2)n[nH]1 ZINC000328692359 1104539202 /nfs/dbraw/zinc/53/92/02/1104539202.db2.gz FHCPFCGXXOIDKV-ZSZQSSIHSA-N 0 1 352.482 4.450 10 30 FIEEMN Cc1cnn([C@@H]2CCCN(C(=O)NC3CC(c4cccc(Cl)c4)C3)C2)c1 ZINC000329686260 1087187288 /nfs/dbraw/zinc/18/72/88/1087187288.db2.gz BHKXPQSEYHCXNY-NKELODKYSA-N 0 1 372.900 4.342 10 30 FIEEMN O=C(NC1CC(c2cccc(Cl)c2)C1)N1CCC[C@H](c2ncc[nH]2)C1 ZINC000329774737 1087286822 /nfs/dbraw/zinc/28/68/22/1087286822.db2.gz MOUDCFRGSOLVOK-UQPPLGOBSA-N 0 1 358.873 4.103 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C([O-])=[NH+][C@@H]3CCc4cc(Cl)ccc43)C2)[nH]n1 ZINC000328744943 1104548858 /nfs/dbraw/zinc/54/88/58/1104548858.db2.gz PAIHLFSYYRBNRX-RHSMWYFYSA-N 0 1 358.873 4.152 10 30 FIEEMN CC(C)(C)C(=O)N[C@@H]1CCCN(C(=O)c2cc(C3CCCCC3)[nH]n2)C1 ZINC000328893595 1104589195 /nfs/dbraw/zinc/58/91/95/1104589195.db2.gz VBXBNMRBLGZROE-OAHLLOKOSA-N 0 1 360.502 4.065 10 30 FIEEMN CC(C)c1nc2c(n1C)CCN(C([O-])=[NH+]CC[C@@H](C)c1ccccc1)C2 ZINC000329268833 1094805234 /nfs/dbraw/zinc/80/52/34/1094805234.db2.gz GQYBKVIIYWYNBJ-MRXNPFEDSA-N 0 1 354.498 4.009 10 30 FIEEMN C=CC(C)(C)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(OC)cc3)oc1-2 ZINC000005950746 560203975 /nfs/dbraw/zinc/20/39/75/560203975.db2.gz ZETKATWNOCCPNF-UHFFFAOYSA-N 0 1 368.385 4.049 10 30 in-vitro FIEEMN O=C(Cc1ccccc1)C(Cc1ccccc1)=NNc1ccc([N+](=O)[O-])cc1 ZINC000245239496 571290151 /nfs/dbraw/zinc/29/01/51/571290151.db2.gz JOEMWHHJJACILI-UHFFFAOYSA-N 0 1 373.412 4.417 10 30 FIEEMN Cc1cnn([C@H]2CCCN(C(=O)NC3CC(c4cccc(Cl)c4)C3)C2)c1 ZINC000329686258 1087187315 /nfs/dbraw/zinc/18/73/15/1087187315.db2.gz BHKXPQSEYHCXNY-KVZIAJEVSA-N 0 1 372.900 4.342 10 30 FIEEMN O=C(C[C@H]1CCCCNC1=O)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1 ZINC000329250567 1094798172 /nfs/dbraw/zinc/79/81/72/1094798172.db2.gz UMFJNDJTXXLPJA-WBMJQRKESA-N 0 1 356.426 4.149 10 30 FIEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N(C)[C@@H](C)Cc1ccc(Cl)cc1)CCC2 ZINC000328653383 1104525499 /nfs/dbraw/zinc/52/54/99/1104525499.db2.gz LDEXXIUOCXKXRT-RDJZCZTQSA-N 0 1 374.916 4.199 10 30 FIEEMN CC(C)c1ccc(CC2S/C(=N\N=C/c3cccs3)NC2=O)cc1 ZINC000033600213 208096668 /nfs/dbraw/zinc/09/66/68/208096668.db2.gz NOBGYHAJUOCJJT-YLRSXTQRSA-N 0 1 357.504 4.036 10 30 FIEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N1CCC[C@H](c3ccccc3)CC1)CCC2 ZINC000328653803 1080686669 /nfs/dbraw/zinc/68/66/69/1080686669.db2.gz CJVDNZNSADHIGC-PMACEKPBSA-N 0 1 366.509 4.253 10 30 FIEEMN Cc1ccc(-c2csc(N=NCc3ccc(N(C)C)cc3)n2)c(C)c1 ZINC000033930876 525780091 /nfs/dbraw/zinc/78/00/91/525780091.db2.gz OISVGGUHIZPULN-MTJSOVHGSA-N 0 1 350.491 4.361 10 30 FIEEMN CN(C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1)[C@H]1CCc2ccccc21 ZINC000329277701 1094813456 /nfs/dbraw/zinc/81/34/56/1094813456.db2.gz LTAXEDKPHPFUSP-AEFFLSMTSA-N 0 1 366.509 4.029 10 30 FIEEMN Cc1cn2c(n1)[C@H](CNC(=O)[C@@H]1CCCCN1Cc1ccccc1)CCC2 ZINC000329344407 1094852971 /nfs/dbraw/zinc/85/29/71/1094852971.db2.gz BOHWXGCFUXDCNG-PMACEKPBSA-N 0 1 366.509 4.080 10 30 FIEEMN Cc1ccc(S(=O)(=O)[N-][S@+](c2ccccc2)c2ccccc2C)cc1 ZINC000096300112 209149876 /nfs/dbraw/zinc/14/98/76/209149876.db2.gz OIERQZKAXYVPCQ-DEOSSOPVSA-N 0 1 370.519 4.233 10 30 FIEEMN N#Cc1c(NC(=O)CCN[C@H]2CCC[C@H]2C#N)sc2c1CCCCC2 ZINC000329370470 1086931604 /nfs/dbraw/zinc/93/16/04/1086931604.db2.gz ATCDKZWGRNVNBN-BBRMVZONSA-N 0 1 356.495 4.149 10 30 FIEEMN CCc1nccn1[C@H]1CCCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1 ZINC000329131472 1094752944 /nfs/dbraw/zinc/75/29/44/1094752944.db2.gz AFGKOOHDYVJDLD-ONUXSRJRSA-N 0 1 370.541 4.008 10 30 FIEEMN O=C(C[C@@H]1CCCCNC1=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 ZINC000329250559 1094797560 /nfs/dbraw/zinc/79/75/60/1094797560.db2.gz UMFJNDJTXXLPJA-BLLLJJGKSA-N 0 1 356.426 4.149 10 30 FIEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N1CCC[C@@H](c3ccccc3)CC1)CCC2 ZINC000328653806 1080686561 /nfs/dbraw/zinc/68/65/61/1080686561.db2.gz CJVDNZNSADHIGC-UXHICEINSA-N 0 1 366.509 4.253 10 30 FIEEMN C[C@H](Nc1cnn(-c2ncccc2C#N)c1)c1ccc(Cl)c(Cl)c1O ZINC000185997498 1095405707 /nfs/dbraw/zinc/40/57/07/1095405707.db2.gz GYRRESUDAIOXEH-JTQLQIEISA-N 0 1 374.231 4.324 10 30 FIEEMN N#Cc1ccccc1Cn1cccc1CN[C@H]1CCOc2c(F)cccc21 ZINC000191197094 1102030112 /nfs/dbraw/zinc/03/01/12/1102030112.db2.gz NNNSVOPRQNNWTH-NRFANRHFSA-N 0 1 361.420 4.161 10 30 FIEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N1CCC[C@@H]1c1ccccc1)C2 ZINC000329241051 1094795095 /nfs/dbraw/zinc/79/50/95/1094795095.db2.gz RLEFQGFZLBXCOG-ZWKOTPCHSA-N 0 1 366.509 4.247 10 30 FIEEMN C=CCc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O ZINC000005631312 570632087 /nfs/dbraw/zinc/63/20/87/570632087.db2.gz GFWPGJASCVVRJP-UFFVCSGVSA-N 0 1 365.311 4.494 10 30 FIEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N1CCCC[C@H]1Cc1ccccc1)CCC2 ZINC000328659047 1080827301 /nfs/dbraw/zinc/82/73/01/1080827301.db2.gz SBDOSQKYOGUXMA-PMACEKPBSA-N 0 1 366.509 4.080 10 30 FIEEMN Cn1nccc1[C@H]1[C@H](CNC(=O)[C@@H]2CCC[C@@H]3CCCC[C@@H]23)CCCN1C ZINC000329086549 1094733241 /nfs/dbraw/zinc/73/32/41/1094733241.db2.gz GVMNJSVLTJRLCY-WXRGLTTHSA-N 0 1 372.557 4.366 10 30 FIEEMN CC(C)c1nc2c(n1C)CCN(C([O-])=[NH+]CC[C@H](C)c1ccccc1)C2 ZINC000329268832 1094804265 /nfs/dbraw/zinc/80/42/65/1094804265.db2.gz GQYBKVIIYWYNBJ-INIZCTEOSA-N 0 1 354.498 4.009 10 30 FIEEMN CC(C)(C)C(=O)N[C@H]1CCCN(C(=O)c2cc(C3CCCCC3)[nH]n2)C1 ZINC000328893593 1104588753 /nfs/dbraw/zinc/58/87/53/1104588753.db2.gz VBXBNMRBLGZROE-HNNXBMFYSA-N 0 1 360.502 4.065 10 30 FIEEMN Cn1nccc1[C@H]1[C@H](CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)CCCN1C ZINC000328920753 1104602603 /nfs/dbraw/zinc/60/26/03/1104602603.db2.gz BEZFCYPDOWTEJR-KWLWEVDOSA-N 0 1 372.557 4.366 10 30 FIEEMN CCc1nccn1[C@@H]1CCCN(CC(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000329199775 1094777998 /nfs/dbraw/zinc/77/79/98/1094777998.db2.gz XBMWHAVKMFJSHR-QUCCMNQESA-N 0 1 366.509 4.117 10 30 FIEEMN N#Cc1c(NC(=O)CCN[C@H]2CCC[C@@H]2C#N)sc2c1CCCCC2 ZINC000329370472 1086931869 /nfs/dbraw/zinc/93/18/69/1086931869.db2.gz ATCDKZWGRNVNBN-CJNGLKHVSA-N 0 1 356.495 4.149 10 30 FIEEMN N#C[C@@H]1CCC[C@@H]1NC(=O)N1CCCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC000333557940 1094682496 /nfs/dbraw/zinc/68/24/96/1094682496.db2.gz GPKZQEFKHYHDNW-JDFRZJQESA-N 0 1 371.872 4.145 10 30 FIEEMN Cc1cnn(CC2CCN([C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c1 ZINC000329201350 1094779237 /nfs/dbraw/zinc/77/92/37/1094779237.db2.gz XSHBSERCZNQCOZ-PNYFIKQUSA-N 0 1 360.546 4.073 10 30 FIEEMN CN(C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1)[C@@H]1CCc2ccccc21 ZINC000329277703 1094812535 /nfs/dbraw/zinc/81/25/35/1094812535.db2.gz LTAXEDKPHPFUSP-SJLPKXTDSA-N 0 1 366.509 4.029 10 30 FIEEMN CC[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CCN(C2CC2)[C@H]1c1cccc(OC)c1 ZINC000329913646 1095314189 /nfs/dbraw/zinc/31/41/89/1095314189.db2.gz XNWBUPBSWMBFKW-WOZUAGRISA-N 0 1 372.509 4.135 10 30 FIEEMN Cc1ccc(CN[C@H](C)c2ccc(C#N)s2)c(-n2cc(Cl)cn2)n1 ZINC000191531088 1102274070 /nfs/dbraw/zinc/27/40/70/1102274070.db2.gz STJQKNILQKQYLQ-GFCCVEGCSA-N 0 1 357.870 4.013 10 30 FIEEMN CC(C)(C)c1ccc(/C=N/N=C2/NC(=O)C(c3ccccc3)S2)cc1 ZINC000006363961 570646393 /nfs/dbraw/zinc/64/63/93/570646393.db2.gz IPNOTBKLIUYSCI-VYVDHXHBSA-N 0 1 351.475 4.278 10 30 FIEEMN Cc1cnn([C@@H]2CCN(C([O-])=[NH+][C@@H]3C[C@H](C(C)C)c4ccccc43)C2)c1 ZINC000329619911 1087108353 /nfs/dbraw/zinc/10/83/53/1087108353.db2.gz GPGFJYTVFHRGPV-NSISKUIASA-N 0 1 352.482 4.237 10 30 FIEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N(C)[C@H](C)Cc1ccc(Cl)cc1)CCC2 ZINC000328653384 1104525545 /nfs/dbraw/zinc/52/55/45/1104525545.db2.gz LDEXXIUOCXKXRT-WBVHZDCISA-N 0 1 374.916 4.199 10 30 FIEEMN Cc1ccc(S(=O)(=O)[N-][S@@+](c2ccccc2)c2ccccc2C)cc1 ZINC000096300111 222113033 /nfs/dbraw/zinc/11/30/33/222113033.db2.gz OIERQZKAXYVPCQ-XMMPIXPASA-N 0 1 370.519 4.233 10 30 FIEEMN N#C[C@@H]1CCC[C@@H]1NC(=O)N1CCCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC000333557956 1094682010 /nfs/dbraw/zinc/68/20/10/1094682010.db2.gz GPKZQEFKHYHDNW-RVSPLBMKSA-N 0 1 371.872 4.145 10 30 FIEEMN FC(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]n1 ZINC000097949894 527679400 /nfs/dbraw/zinc/67/94/00/527679400.db2.gz MWWFPMSATDOKQQ-UHFFFAOYSA-N 0 1 354.094 4.353 10 30 FIEEMN N=C(Cc1cccc2ccccc21)NOC(=O)Cc1ccc(Cl)cc1 ZINC000006244089 526814527 /nfs/dbraw/zinc/81/45/27/526814527.db2.gz DLDJBUMJPFWKLL-UHFFFAOYSA-N 0 1 352.821 4.094 10 30 FIEEMN O=C(N[C@@H]1CCCc2cn[nH]c21)N[C@H]1CC2(CCCC2)Oc2ccccc21 ZINC000330160570 1095398008 /nfs/dbraw/zinc/39/80/08/1095398008.db2.gz SBVZKCNVIQAZGE-SJORKVTESA-N 0 1 366.465 4.127 10 30 FIEEMN N#Cc1c(=O)[nH]c(-c2ccccc2)cc1-c1ccc(Br)cc1 ZINC000013920093 220099028 /nfs/dbraw/zinc/09/90/28/220099028.db2.gz UMXSXJKCJOOHDF-UHFFFAOYSA-N 0 1 351.203 4.343 10 30 FIEEMN Cc1cnn([C@H]2CCN(C([O-])=[NH+][C@@H]3C[C@H](C(C)C)c4ccccc43)C2)c1 ZINC000329619917 1087108130 /nfs/dbraw/zinc/10/81/30/1087108130.db2.gz GPGFJYTVFHRGPV-PWIZWCRZSA-N 0 1 352.482 4.237 10 30 FIEEMN Cc1nccn1C[C@@H]1CCCN1C(=O)NC1CC(c2cccc(Cl)c2)C1 ZINC000330202013 1090374652 /nfs/dbraw/zinc/37/46/52/1090374652.db2.gz YSOFEROAWYKORB-KVZIAJEVSA-N 0 1 372.900 4.170 10 30 FIEEMN C=CCNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000010474997 571115479 /nfs/dbraw/zinc/11/54/79/571115479.db2.gz BLJBLAYEBZXOKS-UHFFFAOYSA-N 0 1 362.267 4.312 10 30 FIEEMN N#Cc1ccccc1Cn1cccc1CN[C@@H]1CCOc2ccc(F)cc21 ZINC000187820615 1085714232 /nfs/dbraw/zinc/71/42/32/1085714232.db2.gz KVJKIIKFIPYAQJ-OAQYLSRUSA-N 0 1 361.420 4.161 10 30 FIEEMN N#Cc1c(NC(=O)CC[N@H+]2CCO[C@@H]3CCCC[C@H]32)sc2c1CCCC2 ZINC000329147390 1086720528 /nfs/dbraw/zinc/72/05/28/1086720528.db2.gz OZELIMWGYHLNCX-IAGOWNOFSA-N 0 1 373.522 4.120 10 30 FIEEMN N#Cc1c(NC(=O)CCN2CCO[C@@H]3CCCC[C@H]32)sc2c1CCCC2 ZINC000329147390 1086720530 /nfs/dbraw/zinc/72/05/30/1086720530.db2.gz OZELIMWGYHLNCX-IAGOWNOFSA-N 0 1 373.522 4.120 10 30 FIEEMN COc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OC ZINC000096923903 222139771 /nfs/dbraw/zinc/13/97/71/222139771.db2.gz PHAPNOWKHXHEBD-SOFGYWHQSA-N 0 1 363.207 4.068 10 30 FIEEMN CCCCc1ccc(CC2S/C(=N\N=C/c3cccs3)NC2=O)cc1 ZINC000034258755 521274470 /nfs/dbraw/zinc/27/44/70/521274470.db2.gz HTXYFDZAXJLDDY-IZQLPPHKSA-N 0 1 371.531 4.255 10 30 FIEEMN Cc1cc([C@H]2CCCN(C([O-])=[NH+]C3CC(c4cccc(Cl)c4)C3)C2)[nH]n1 ZINC000328710178 1081829893 /nfs/dbraw/zinc/82/98/93/1081829893.db2.gz GCCAHUUPZXPRBD-HJOIGYKYSA-N 0 1 372.900 4.411 10 30 FIEEMN Cc1cc([C@H]2CCCN(C(=O)NC3CC(c4cccc(Cl)c4)C3)C2)[nH]n1 ZINC000328710178 1081829906 /nfs/dbraw/zinc/82/99/06/1081829906.db2.gz GCCAHUUPZXPRBD-HJOIGYKYSA-N 0 1 372.900 4.411 10 30 FIEEMN Cc1noc(C2CCN(C(=O)NC3CC(c4cccc(Cl)c4)C3)CC2)n1 ZINC000329772344 1087279166 /nfs/dbraw/zinc/27/91/66/1087279166.db2.gz KNWLVLQHPGZOIB-UHFFFAOYSA-N 0 1 374.872 4.071 10 30 FIEEMN CC[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CCN(C2CC2)[C@@H]1c1cccc(OC)c1 ZINC000329913645 1095313525 /nfs/dbraw/zinc/31/35/25/1095313525.db2.gz XNWBUPBSWMBFKW-JSXRDJHFSA-N 0 1 372.509 4.135 10 30 FIEEMN C[C@@H](Nc1cnn(-c2ncccc2C#N)c1)c1ccc(Cl)c(Cl)c1O ZINC000185997511 1095405552 /nfs/dbraw/zinc/40/55/52/1095405552.db2.gz GYRRESUDAIOXEH-SNVBAGLBSA-N 0 1 374.231 4.324 10 30 FIEEMN N#C[C@@H]1CCC[C@H]1NC(=O)N1CCCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC000333557930 1094679775 /nfs/dbraw/zinc/67/97/75/1094679775.db2.gz GPKZQEFKHYHDNW-DXCKQFNASA-N 0 1 371.872 4.145 10 30 FIEEMN O=C(C[C@@H]1CCCCNC1=O)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1 ZINC000329250560 1094797905 /nfs/dbraw/zinc/79/79/05/1094797905.db2.gz UMFJNDJTXXLPJA-LRDDRELGSA-N 0 1 356.426 4.149 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)N[C@@H]3CC[C@@H](C)c4ccccc43)C2)n[nH]1 ZINC000328692352 1104538859 /nfs/dbraw/zinc/53/88/59/1104538859.db2.gz FHCPFCGXXOIDKV-IDHHARJASA-N 0 1 352.482 4.450 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)C2)n[nH]1 ZINC000328732370 1104557724 /nfs/dbraw/zinc/55/77/24/1104557724.db2.gz IYRMIZJLXREVJO-CRAIPNDOSA-N 0 1 368.481 4.114 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)NC[C@@H]3CCCC[C@@H]3C(F)(F)F)C2)n[nH]1 ZINC000328687270 1081496150 /nfs/dbraw/zinc/49/61/50/1081496150.db2.gz GWMWYBCHZUZZHQ-ZNMIVQPWSA-N 0 1 372.435 4.180 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C([O-])=[NH+]C3CC(c4cccc(Cl)c4)C3)C2)[nH]n1 ZINC000328710187 1081828899 /nfs/dbraw/zinc/82/88/99/1081828899.db2.gz GCCAHUUPZXPRBD-KLHKWILBSA-N 0 1 372.900 4.411 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)NC3CC(c4cccc(Cl)c4)C3)C2)[nH]n1 ZINC000328710187 1081828904 /nfs/dbraw/zinc/82/89/04/1081828904.db2.gz GCCAHUUPZXPRBD-KLHKWILBSA-N 0 1 372.900 4.411 10 30 FIEEMN O=C(C[C@H]1CCCCNC1=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 ZINC000329250563 1094797645 /nfs/dbraw/zinc/79/76/45/1094797645.db2.gz UMFJNDJTXXLPJA-MLGOLLRUSA-N 0 1 356.426 4.149 10 30 FIEEMN CC(C)(C)c1ccc(OCC(=O)ONC(=N)Cc2ccc(Cl)cc2)cc1 ZINC000005481580 519039360 /nfs/dbraw/zinc/03/93/60/519039360.db2.gz RGBJUCQUBGIXKJ-UHFFFAOYSA-N 0 1 374.868 4.074 10 30 FIEEMN N#C[C@@H]1CCC[C@H]1NC(=O)N1CCCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC000333557947 1094682239 /nfs/dbraw/zinc/68/22/39/1094682239.db2.gz GPKZQEFKHYHDNW-QEORTHHSSA-N 0 1 371.872 4.145 10 30 FIEEMN Cn1nccc1[C@H]1[C@H](CNC(=O)[C@@H]2CCC[C@@H]3CCCC[C@H]23)CCCN1C ZINC000329086548 1094732846 /nfs/dbraw/zinc/73/28/46/1094732846.db2.gz GVMNJSVLTJRLCY-VDRZXAFZSA-N 0 1 372.557 4.366 10 30 FIEEMN O=C(NC1CC(c2cccc(Cl)c2)C1)N1CCC(c2cc[nH]n2)CC1 ZINC000329296979 1086883290 /nfs/dbraw/zinc/88/32/90/1086883290.db2.gz OYYDWXSJVODGLT-UHFFFAOYSA-N 0 1 358.873 4.103 10 30 FIEEMN N#Cc1c(NC(=O)CCN[C@@H]2CCC[C@@H]2C#N)sc2c1CCCCC2 ZINC000329370474 1086931668 /nfs/dbraw/zinc/93/16/68/1086931668.db2.gz ATCDKZWGRNVNBN-CZUORRHYSA-N 0 1 356.495 4.149 10 30 FIEEMN CCc1nccn1[C@@H]1CCCN(C([O-])=[NH+][C@H](c2ccc(C)cc2)C2CC2)C1 ZINC000329685941 1087186399 /nfs/dbraw/zinc/18/63/99/1087186399.db2.gz UUNLZSIDWALNBC-TZIWHRDSSA-N 0 1 366.509 4.456 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C([O-])=[NH+][C@H]3CCc4cc(Cl)ccc43)C2)[nH]n1 ZINC000328744941 1104548478 /nfs/dbraw/zinc/54/84/78/1104548478.db2.gz PAIHLFSYYRBNRX-PBHICJAKSA-N 0 1 358.873 4.152 10 30 FIEEMN Cc1cc([C@@H]2CCCN(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)C2)n[nH]1 ZINC000328732371 1104559423 /nfs/dbraw/zinc/55/94/23/1104559423.db2.gz IYRMIZJLXREVJO-QAPCUYQASA-N 0 1 368.481 4.114 10 30 FIEEMN CCCCc1ccc(CC2S/C(=N\N=C/c3cccs3)NC2=O)cc1 ZINC000034258750 521275167 /nfs/dbraw/zinc/27/51/67/521275167.db2.gz HTXYFDZAXJLDDY-VJOZSWGJSA-N 0 1 371.531 4.255 10 30 FIEEMN CC(C)(C)c1ccc(/C=N/N=C2/NC(=O)C(c3ccccc3)S2)cc1 ZINC000006363960 570645901 /nfs/dbraw/zinc/64/59/01/570645901.db2.gz IPNOTBKLIUYSCI-RSZPVBOMSA-N 0 1 351.475 4.278 10 30 FIEEMN