smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(O)cc1 ZINC000004331410 204039475 /nfs/dbraw/zinc/03/94/75/204039475.db2.gz PQSJYLBARRUNCE-OAHLLOKOSA-N 1 2 396.516 4.077 50 30 GIEALO N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1NCCCn1cc[nH+]c1 ZINC000005163950 204116784 /nfs/dbraw/zinc/11/67/84/204116784.db2.gz YDZKXHFDPHRZDD-UHFFFAOYSA-N 1 2 399.454 4.491 50 30 GIEALO Cc1cc(NN=C2C(=O)Nc3ccccc32)c2cc(Br)ccc2[nH+]1 ZINC000006545860 204182526 /nfs/dbraw/zinc/18/25/26/204182526.db2.gz SCAAMMROMQOLPV-UHFFFAOYSA-N 1 2 381.233 4.074 50 30 GIEALO C=CCN(CC=C)C(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000004246532 518764871 /nfs/dbraw/zinc/76/48/71/518764871.db2.gz PAQUYHXFPJWRLK-UHFFFAOYSA-N 1 2 388.496 4.328 50 30 GIEALO C=CCOc1c(Cl)cc(C[NH2+]Cc2noc(-c3ccco3)n2)cc1Cl ZINC000055413621 519003014 /nfs/dbraw/zinc/00/30/14/519003014.db2.gz DKJZPMTZJSYFFK-UHFFFAOYSA-N 1 2 380.231 4.491 50 30 GIEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c2cc(OC)ccc21 ZINC000028182796 523308149 /nfs/dbraw/zinc/30/81/49/523308149.db2.gz JSEPUGKHDQIZFO-FBHDLOMBSA-N 1 2 392.455 4.053 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)cc1 ZINC000016810025 523422934 /nfs/dbraw/zinc/42/29/34/523422934.db2.gz JVALZDFTUNMDKF-MNAFEPAFSA-N 1 2 379.456 4.391 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)cc1 ZINC000016810025 523422943 /nfs/dbraw/zinc/42/29/43/523422943.db2.gz JVALZDFTUNMDKF-MNAFEPAFSA-N 1 2 379.456 4.391 50 30 GIEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCC[C@@H](C)C2)C1=O ZINC000016810038 524321850 /nfs/dbraw/zinc/32/18/50/524321850.db2.gz UTLQYUVEBNXDPN-OFNOZLENSA-N 1 2 379.456 4.249 50 30 GIEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCC[C@@H](C)C2)C1=O ZINC000016810038 524321858 /nfs/dbraw/zinc/32/18/58/524321858.db2.gz UTLQYUVEBNXDPN-OFNOZLENSA-N 1 2 379.456 4.249 50 30 GIEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)c1 ZINC000016810037 525768969 /nfs/dbraw/zinc/76/89/69/525768969.db2.gz RRCYXZJIYIGMAU-RANIVTSPSA-N 1 2 379.456 4.249 50 30 GIEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)c1 ZINC000016810037 525768981 /nfs/dbraw/zinc/76/89/81/525768981.db2.gz RRCYXZJIYIGMAU-RANIVTSPSA-N 1 2 379.456 4.249 50 30 GIEALO C[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000036395688 526235139 /nfs/dbraw/zinc/23/51/39/526235139.db2.gz SFOCNTZMIFRDEV-HNNXBMFYSA-N 1 2 383.458 4.111 50 30 GIEALO Oc1ccc2ccccc2c1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019771458 526354325 /nfs/dbraw/zinc/35/43/25/526354325.db2.gz AQTNIGVZOOKFSI-BUVRLJJBSA-N 1 2 379.891 4.351 50 30 GIEALO O[C@@H](Cc1ccccc1)c1ccc2c(c1)C[N@@H+](CC#Cc1ccccc1)CCO2 ZINC000014972764 527665009 /nfs/dbraw/zinc/66/50/09/527665009.db2.gz GPSAYQRYBRFILG-VWLOTQADSA-N 1 2 383.491 4.209 50 30 GIEALO O[C@@H](Cc1ccccc1)c1ccc2c(c1)C[N@H+](CC#Cc1ccccc1)CCO2 ZINC000014972764 527665014 /nfs/dbraw/zinc/66/50/14/527665014.db2.gz GPSAYQRYBRFILG-VWLOTQADSA-N 1 2 383.491 4.209 50 30 GIEALO Cc1ccc2nc(C3C(O)=CN(c4ccc(Nc5ccccc5)cc4)C3=[NH2+])[nH]c2c1 ZINC000005182815 570496680 /nfs/dbraw/zinc/49/66/80/570496680.db2.gz QRDKOFARXIXJQR-UHFFFAOYSA-N 1 2 395.466 4.332 50 30 GIEALO COc1ccc(-c2nn(-c3ccccc3F)cc2C[N@@H+]2CCC[C@@H](C#N)C2)cc1 ZINC000072412470 570881853 /nfs/dbraw/zinc/88/18/53/570881853.db2.gz XOUBOKSKEGFSCK-KRWDZBQOSA-N 1 2 390.462 4.423 50 30 GIEALO COc1ccc(-c2nn(-c3ccccc3F)cc2C[N@H+]2CCC[C@@H](C#N)C2)cc1 ZINC000072412470 570881857 /nfs/dbraw/zinc/88/18/57/570881857.db2.gz XOUBOKSKEGFSCK-KRWDZBQOSA-N 1 2 390.462 4.423 50 30 GIEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@H+]3CC=C(c4ccccc4)CC3)sc2C1 ZINC000003360794 204001174 /nfs/dbraw/zinc/00/11/74/204001174.db2.gz LYIDXAKWYPBVCK-MRXNPFEDSA-N 1 2 391.540 4.472 50 30 GIEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@@H+]3CC=C(c4ccccc4)CC3)sc2C1 ZINC000003360794 204001177 /nfs/dbraw/zinc/00/11/77/204001177.db2.gz LYIDXAKWYPBVCK-MRXNPFEDSA-N 1 2 391.540 4.472 50 30 GIEALO N#Cc1c2c(sc1NC(=O)C[N@@H+]1CCc3sccc3[C@@H]1C1CC1)CCC2 ZINC000007880022 204254171 /nfs/dbraw/zinc/25/41/71/204254171.db2.gz NBOZDFMNLKNJMT-IBGZPJMESA-N 1 2 383.542 4.118 50 30 GIEALO N#Cc1c2c(sc1NC(=O)C[N@H+]1CCc3sccc3[C@@H]1C1CC1)CCC2 ZINC000007880022 204254175 /nfs/dbraw/zinc/25/41/75/204254175.db2.gz NBOZDFMNLKNJMT-IBGZPJMESA-N 1 2 383.542 4.118 50 30 GIEALO N#Cc1cccc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2)c1 ZINC000012135799 204373838 /nfs/dbraw/zinc/37/38/38/204373838.db2.gz WRQDRVLQKIURTH-UHFFFAOYSA-N 1 2 389.528 4.417 50 30 GIEALO N#Cc1ccc(C(=O)Nc2cc([NH+]3CCCCC3)ccc2N2CCCCC2)o1 ZINC000019862637 136202401 /nfs/dbraw/zinc/20/24/01/136202401.db2.gz FQGXFVDABCBEFW-UHFFFAOYSA-N 1 2 378.476 4.384 50 30 GIEALO C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](CCOC)Cc2ccccc2OC)o1 ZINC000036167780 518587285 /nfs/dbraw/zinc/58/72/85/518587285.db2.gz KICDGDXRTZTMDA-UHFFFAOYSA-N 1 2 385.504 4.277 50 30 GIEALO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](CCOC)Cc2ccccc2OC)o1 ZINC000036167780 518587292 /nfs/dbraw/zinc/58/72/92/518587292.db2.gz KICDGDXRTZTMDA-UHFFFAOYSA-N 1 2 385.504 4.277 50 30 GIEALO C=CCc1cccc2cc(C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)c(=O)oc21 ZINC000004626098 519142976 /nfs/dbraw/zinc/14/29/76/519142976.db2.gz PMZYQBVFMLGJBV-INIZCTEOSA-N 1 2 399.450 4.198 50 30 GIEALO CC12CN3CC(C)(CN(C1)C3c1ccccc1)C2/[NH+]=C/c1ccc2[nH]ccc2c1 ZINC000032095078 520788563 /nfs/dbraw/zinc/78/85/63/520788563.db2.gz QEBOJKJVUUGDSN-UVHMKAGCSA-N 1 2 384.527 4.312 50 30 GIEALO Cc1ccc(O)c(/C=N\c2sc3c(c2C(=O)OC(C)(C)C)CC[N@@H+](C)C3)c1 ZINC000013801394 525333861 /nfs/dbraw/zinc/33/38/61/525333861.db2.gz MOKNPLWMKCZBHW-JJFYIABZSA-N 1 2 386.517 4.456 50 30 GIEALO Cc1ccc(O)c(/C=N\c2sc3c(c2C(=O)OC(C)(C)C)CC[N@H+](C)C3)c1 ZINC000013801394 525333870 /nfs/dbraw/zinc/33/38/70/525333870.db2.gz MOKNPLWMKCZBHW-JJFYIABZSA-N 1 2 386.517 4.456 50 30 GIEALO N#CCCSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1C(F)(F)F ZINC000036832648 526464020 /nfs/dbraw/zinc/46/40/20/526464020.db2.gz CSSILDQBKKMNJT-UHFFFAOYSA-N 1 2 395.454 4.278 50 30 GIEALO O=[N+]([O-])c1cc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)ccc1Cl ZINC000019825902 527325262 /nfs/dbraw/zinc/32/52/62/527325262.db2.gz BHQOAZUKTPHFEY-CIAFOILYSA-N 1 2 393.274 4.053 50 30 GIEALO C[C@H](c1ccccc1)[N@H+](C)Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 ZINC000023819902 570373243 /nfs/dbraw/zinc/37/32/43/570373243.db2.gz KZGBCPKQQDVPOO-OAHLLOKOSA-N 1 2 392.528 4.053 50 30 GIEALO C[C@H](c1ccccc1)[N@@H+](C)Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 ZINC000023819902 570373245 /nfs/dbraw/zinc/37/32/45/570373245.db2.gz KZGBCPKQQDVPOO-OAHLLOKOSA-N 1 2 392.528 4.053 50 30 GIEALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@@H](C#N)C2)c(F)c1 ZINC000072429320 570881929 /nfs/dbraw/zinc/88/19/29/570881929.db2.gz IHRPOCJCKOFUGM-KRWDZBQOSA-N 1 2 390.462 4.423 50 30 GIEALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+]2CCC[C@@H](C#N)C2)c(F)c1 ZINC000072429320 570881931 /nfs/dbraw/zinc/88/19/31/570881931.db2.gz IHRPOCJCKOFUGM-KRWDZBQOSA-N 1 2 390.462 4.423 50 30 GIEALO C=CCn1c(C)nn(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1=S ZINC000008147081 818007320 /nfs/dbraw/zinc/00/73/20/818007320.db2.gz RDRRRKZXNMOPEA-HNNXBMFYSA-N 1 2 385.562 4.355 50 30 GIEALO C=CCn1c(C)nn(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1=S ZINC000008147081 818007324 /nfs/dbraw/zinc/00/73/24/818007324.db2.gz RDRRRKZXNMOPEA-HNNXBMFYSA-N 1 2 385.562 4.355 50 30 GIEALO C[C@@H]1CN(c2ncc(C=[NH+]Nc3ccc(C(F)(F)F)cc3)s2)C[C@@H](C)O1 ZINC000004091799 204026200 /nfs/dbraw/zinc/02/62/00/204026200.db2.gz HYYWNEZYJFHABR-YQHMCWEBSA-N 1 2 384.427 4.222 50 30 GIEALO CCN(CC)c1ccc2cc(/C(C)=[NH+]/Nc3ccc([N+](=O)[O-])cc3)c(=O)oc2c1 ZINC000004737904 204070613 /nfs/dbraw/zinc/07/06/13/204070613.db2.gz QWWCIXUZIHWQJR-HYARGMPZSA-N 1 2 394.431 4.384 50 30 GIEALO N#Cc1ccccc1-c1ccc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2cccnc2)o1 ZINC000067473326 205248197 /nfs/dbraw/zinc/24/81/97/205248197.db2.gz RVJCZLAAHMWLJG-QHCPKHFHSA-N 1 2 381.439 4.084 50 30 GIEALO C(=NN=c1cc(N2CCCCCC2)[nH]c(N2CCCCCC2)[nH+]1)c1ccncc1 ZINC000004119297 518377316 /nfs/dbraw/zinc/37/73/16/518377316.db2.gz GEMSGFRQNIECHO-HKOYGPOVSA-N 1 2 393.539 4.078 50 30 GIEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCC(C)CC2)C1=O ZINC000016810046 524322528 /nfs/dbraw/zinc/32/25/28/524322528.db2.gz RIVJVOUWYYEMDA-BKUYFWCQSA-N 1 2 379.456 4.249 50 30 GIEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)c1 ZINC000016810045 525768647 /nfs/dbraw/zinc/76/86/47/525768647.db2.gz ITFYZJMUEBSMOM-BKUYFWCQSA-N 1 2 379.456 4.249 50 30 GIEALO Cc1nc(-c2ccc(C(=[NH2+])NOC(=O)c3c(F)cccc3Cl)cc2)cs1 ZINC000004394465 526563476 /nfs/dbraw/zinc/56/34/76/526563476.db2.gz LRYCQGQNFBMVCJ-UHFFFAOYSA-N 1 2 389.839 4.388 50 30 GIEALO N#CCCn1cc(/C=C2/SC(=O)N(C[NH+]3CCCCC3)C2=O)c2ccccc21 ZINC000020265843 570250799 /nfs/dbraw/zinc/25/07/99/570250799.db2.gz MEECEOLMYUVBFG-CPNJWEJPSA-N 1 2 394.500 4.035 50 30 GIEALO C[C@H](NC(=S)Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000025329132 570411103 /nfs/dbraw/zinc/41/11/03/570411103.db2.gz CLGNJYBKBDTBQV-KXBFYZLASA-N 1 2 389.952 4.500 50 30 GIEALO N#Cc1ccc(C[NH+]2CCN(Cc3csc(-c4cccs4)n3)CC2)cc1 ZINC000022788344 570550016 /nfs/dbraw/zinc/55/00/16/570550016.db2.gz LNLKJBQRLXXART-UHFFFAOYSA-N 1 2 380.542 4.061 50 30 GIEALO Cc1ccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@@H+](C)C3)c(O)c1 ZINC000001808188 570817445 /nfs/dbraw/zinc/81/74/45/570817445.db2.gz CXZMPGFHOGKQRN-SSDVNMTOSA-N 1 2 386.517 4.456 50 30 GIEALO Cc1ccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@H+](C)C3)c(O)c1 ZINC000001808188 570817446 /nfs/dbraw/zinc/81/74/46/570817446.db2.gz CXZMPGFHOGKQRN-SSDVNMTOSA-N 1 2 386.517 4.456 50 30 GIEALO C[C@H](c1nnc(Sc2ncccc2C#N)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012546129 570847370 /nfs/dbraw/zinc/84/73/70/570847370.db2.gz ODTWKANARRTQIU-MRXNPFEDSA-N 1 2 390.516 4.232 50 30 GIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000014924246 570956415 /nfs/dbraw/zinc/95/64/15/570956415.db2.gz CFMKXUUFCOZBSA-QWHCGFSZSA-N 1 2 399.482 4.490 50 30 GIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000014924246 570956416 /nfs/dbraw/zinc/95/64/16/570956416.db2.gz CFMKXUUFCOZBSA-QWHCGFSZSA-N 1 2 399.482 4.490 50 30 GIEALO CCCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccnc1 ZINC000044973540 570985103 /nfs/dbraw/zinc/98/51/03/570985103.db2.gz DEXMIKIWBCNQQK-OAHLLOKOSA-N 1 2 395.532 4.157 50 30 GIEALO CCCN1CCCc2cc(/C=[NH+]/NC(=S)Nc3ccc(OC)cc3)ccc21 ZINC000003053151 817415378 /nfs/dbraw/zinc/41/53/78/817415378.db2.gz NKTOXUNSMDLIQW-PXLXIMEGSA-N 1 2 382.533 4.178 50 30 GIEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@H+]3CC=C(c4ccccc4)CC3)sc2C1 ZINC000003360792 204002088 /nfs/dbraw/zinc/00/20/88/204002088.db2.gz LYIDXAKWYPBVCK-INIZCTEOSA-N 1 2 391.540 4.472 50 30 GIEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@@H+]3CC=C(c4ccccc4)CC3)sc2C1 ZINC000003360792 204002093 /nfs/dbraw/zinc/00/20/93/204002093.db2.gz LYIDXAKWYPBVCK-INIZCTEOSA-N 1 2 391.540 4.472 50 30 GIEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(F)c(F)c1)C(=O)c1cccc(F)c1 ZINC000006695325 518801584 /nfs/dbraw/zinc/80/15/84/518801584.db2.gz KKAXVORGCIPSPR-UHFFFAOYSA-N 1 2 385.389 4.177 50 30 GIEALO N#CCSc1ccccc1C(=O)NCc1ccc(N2CCCCCC2)[nH+]c1 ZINC000048275729 570230044 /nfs/dbraw/zinc/23/00/44/570230044.db2.gz KANLKEFTPUEMEM-UHFFFAOYSA-N 1 2 380.517 4.008 50 30 GIEALO C#Cc1cccc(NC(=O)N[C@H]2CCC[N@@H+](Cc3ccc(F)cc3Cl)C2)c1 ZINC000072277982 570463757 /nfs/dbraw/zinc/46/37/57/570463757.db2.gz HBEFDUFOFYDXCU-IBGZPJMESA-N 1 2 385.870 4.247 50 30 GIEALO C#Cc1cccc(NC(=O)N[C@H]2CCC[N@H+](Cc3ccc(F)cc3Cl)C2)c1 ZINC000072277982 570463761 /nfs/dbraw/zinc/46/37/61/570463761.db2.gz HBEFDUFOFYDXCU-IBGZPJMESA-N 1 2 385.870 4.247 50 30 GIEALO Cc1ccc2nc3c(SCCC(=O)Nc4ccccc4C#N)[nH+][nH]cc-3c2c1 ZINC000025051947 570706887 /nfs/dbraw/zinc/70/68/87/570706887.db2.gz TYRJOUGAZBULJQ-UHFFFAOYSA-N 1 2 387.468 4.412 50 30 GIEALO Cc1ccc2[nH+]c(COc3ccc(C(=O)NCC#Cc4ccccc4)cc3)cn2c1 ZINC000012547613 570849300 /nfs/dbraw/zinc/84/93/00/570849300.db2.gz MEYPZAWPIHKICI-UHFFFAOYSA-N 1 2 395.462 4.003 50 30 GIEALO C#CC[N@@H+](CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)[C@H]1CCc2ccccc21 ZINC000047405905 570955541 /nfs/dbraw/zinc/95/55/41/570955541.db2.gz ODVWDPPOOAIKNW-QHCPKHFHSA-N 1 2 398.510 4.050 50 30 GIEALO C#CC[N@H+](CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)[C@H]1CCc2ccccc21 ZINC000047405905 570955544 /nfs/dbraw/zinc/95/55/44/570955544.db2.gz ODVWDPPOOAIKNW-QHCPKHFHSA-N 1 2 398.510 4.050 50 30 GIEALO C=CCc1ccc(C(=O)N2CCC(c3[nH+]ccn3Cc3ccccn3)CC2)cc1 ZINC000091587166 570984169 /nfs/dbraw/zinc/98/41/69/570984169.db2.gz OVIAVDOVYCMYKH-UHFFFAOYSA-N 1 2 386.499 4.075 50 30 GIEALO Cc1cc(C)cc(NC(NC(=O)c2cccc(F)c2)=[NH+]Cc2ccncc2)c1 ZINC000045939931 571001361 /nfs/dbraw/zinc/00/13/61/571001361.db2.gz WBCCTHJJCVTIPF-UHFFFAOYSA-N 1 2 376.435 4.045 50 30 GIEALO C=CCn1c(C)nn(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S ZINC000008147082 818007377 /nfs/dbraw/zinc/00/73/77/818007377.db2.gz RDRRRKZXNMOPEA-OAHLLOKOSA-N 1 2 385.562 4.355 50 30 GIEALO C=CCn1c(C)nn(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1=S ZINC000008147082 818007384 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GIEALO O=C(C[NH+]1CCC(OCc2ccccc2)CC1)Nc1nnc(-c2ccccc2)o1 ZINC000032788592 570810389 /nfs/dbraw/zinc/81/03/89/570810389.db2.gz XZUNGFISGLFVGS-UHFFFAOYSA-N 1 2 392.459 4.006 50 30 GIEALO C[C@@H](c1nnc(Sc2ncccc2C#N)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012546130 570847384 /nfs/dbraw/zinc/84/73/84/570847384.db2.gz ODTWKANARRTQIU-INIZCTEOSA-N 1 2 390.516 4.232 50 30 GIEALO CCC(=O)ONC(=[NH2+])c1ccc(Oc2cc(C)c(Cl)c(C)c2)c([N+](=O)[O-])c1 ZINC000015924124 570909162 /nfs/dbraw/zinc/90/91/62/570909162.db2.gz CDOSECMPPCQIPK-UHFFFAOYSA-N 1 2 391.811 4.231 50 30 GIEALO Cc1ccc(NC(NC(=O)c2ccc(F)c(F)c2)=[NH+]Cc2ccncc2)cc1C ZINC000045940498 571001899 /nfs/dbraw/zinc/00/18/99/571001899.db2.gz LPGIVDUSEIRRFW-UHFFFAOYSA-N 1 2 394.425 4.184 50 30 GIEALO N#Cc1ccc(CSc2ccccc2C(=O)NCc2cn3ccccc3[nH+]2)cc1 ZINC000008725425 204286474 /nfs/dbraw/zinc/28/64/74/204286474.db2.gz AQYQHXHRTNDZGP-UHFFFAOYSA-N 1 2 398.491 4.428 50 30 GIEALO N#Cc1ccc(Oc2cccc(NC(=O)N3CCC(c4c[nH+]c[nH]4)CC3)c2)cc1 ZINC000241965774 206128712 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COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)cc1 ZINC000016740614 523420770 /nfs/dbraw/zinc/42/07/70/523420770.db2.gz HHCMNMSLZNWTCC-RANIVTSPSA-N 1 2 379.456 4.249 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)cc1 ZINC000016740614 523420784 /nfs/dbraw/zinc/42/07/84/523420784.db2.gz HHCMNMSLZNWTCC-RANIVTSPSA-N 1 2 379.456 4.249 50 30 GIEALO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@@H+](C)C3 ZINC000020827136 570284033 /nfs/dbraw/zinc/28/40/33/570284033.db2.gz JEIQAZJGTJKLNZ-UHFFFAOYSA-N 1 2 383.542 4.103 50 30 GIEALO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@H+](C)C3 ZINC000020827136 570284036 /nfs/dbraw/zinc/28/40/36/570284036.db2.gz JEIQAZJGTJKLNZ-UHFFFAOYSA-N 1 2 383.542 4.103 50 30 GIEALO C[C@H](NC(=S)Nc1ccccc1Cl)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000025326843 570411097 /nfs/dbraw/zinc/41/10/97/570411097.db2.gz QSKSMRTWUDKMPO-KXBFYZLASA-N 1 2 389.952 4.500 50 30 GIEALO CCCCCCCn1c2ccccc2n(C[C@@H](O)COc2ccccc2)c1=[NH2+] ZINC000100616735 570414147 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GIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)/C=C/c3csc4ccccc34)CC2)cc1 ZINC000012756222 818181143 /nfs/dbraw/zinc/18/11/43/818181143.db2.gz LHJDUQQPBXTJHQ-MDZDMXLPSA-N 1 2 387.508 4.131 50 30 GIEALO COc1ccc(-c2csc(NC(=O)C[N@H+](C)CCOc3ccccc3)n2)cc1 ZINC000021601446 818712358 /nfs/dbraw/zinc/71/23/58/818712358.db2.gz YXYAWIMPHNVGDU-UHFFFAOYSA-N 1 2 397.500 4.418 50 30 GIEALO COc1ccc(-c2csc(NC(=O)C[N@@H+](C)CCOc3ccccc3)n2)cc1 ZINC000021601446 818712361 /nfs/dbraw/zinc/71/23/61/818712361.db2.gz YXYAWIMPHNVGDU-UHFFFAOYSA-N 1 2 397.500 4.418 50 30 GIEALO N#Cc1ccc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2)cc1 ZINC000009877934 204326205 /nfs/dbraw/zinc/32/62/05/204326205.db2.gz ULADLUFOBZAQMY-UHFFFAOYSA-N 1 2 389.528 4.417 50 30 GIEALO CCC(=O)NC1=NN2C(=[NH+]C(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 ZINC000009087490 204298736 /nfs/dbraw/zinc/29/87/36/204298736.db2.gz XOSANJAIWKZBHK-QGZVFWFLSA-N 1 2 397.841 4.474 50 30 GIEALO COc1cc(OC)c(C2=CC[N@H+](Cc3ccc(C#N)cc3F)CC2)c(OC)c1 ZINC000053898488 205137629 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4.258 50 30 GIEALO COc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCC2)C1=O ZINC000020649841 524317749 /nfs/dbraw/zinc/31/77/49/524317749.db2.gz WHEMBMPIXMTFNQ-XNRSFFRDSA-N 1 2 377.440 4.169 50 30 GIEALO COc1ccc(NC(=[NH+]c2ccc(F)cc2)n2sc(C)cc2=N)c(OC)c1 ZINC000020343812 524379635 /nfs/dbraw/zinc/37/96/35/524379635.db2.gz JCVIQJNLBSDWCX-UHFFFAOYSA-N 1 2 386.452 4.142 50 30 GIEALO Cc1cc(O)c(C[N@H+](C)Cc2ccccc2)c2c1C(=O)/C(=C\c1ccncc1)O2 ZINC000037857520 525311330 /nfs/dbraw/zinc/31/13/30/525311330.db2.gz DYWVGPQRVOCJAT-FYJGNVAPSA-N 1 2 386.451 4.344 50 30 GIEALO Cc1cc(O)c(C[N@@H+](C)Cc2ccccc2)c2c1C(=O)/C(=C\c1ccncc1)O2 ZINC000037857520 525311334 /nfs/dbraw/zinc/31/13/34/525311334.db2.gz DYWVGPQRVOCJAT-FYJGNVAPSA-N 1 2 386.451 4.344 50 30 GIEALO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[N@H+](C)Cc1cccc(Cl)c1Cl ZINC000082107418 526235611 /nfs/dbraw/zinc/23/56/11/526235611.db2.gz RVUGDLIYPBIFIL-JTQLQIEISA-N 1 2 393.274 4.272 50 30 GIEALO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[N@@H+](C)Cc1cccc(Cl)c1Cl ZINC000082107418 526235616 /nfs/dbraw/zinc/23/56/16/526235616.db2.gz RVUGDLIYPBIFIL-JTQLQIEISA-N 1 2 393.274 4.272 50 30 GIEALO [NH2+]=C(COc1ccc(C2SCCS2)cc1)NOC(=O)Nc1ccccc1 ZINC000004394443 526811983 /nfs/dbraw/zinc/81/19/83/526811983.db2.gz XJVQJTAHUYPZCI-UHFFFAOYSA-N 1 2 389.502 4.065 50 30 GIEALO Clc1ccccc1C[NH+]1CCN(/N=C/c2cccc(Br)c2)CC1 ZINC000019771568 526987680 /nfs/dbraw/zinc/98/76/80/526987680.db2.gz ZXHYQEINBUZJTD-FYJGNVAPSA-N 1 2 392.728 4.254 50 30 GIEALO O[C@@](CC#CC[NH+]1CCOCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000019911436 527680256 /nfs/dbraw/zinc/68/02/56/527680256.db2.gz XNMABSVCRIVMPQ-MHZLTWQESA-N 1 2 397.518 4.315 50 30 GIEALO CC(C)(C)CC(C)(C)NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013683867 570668730 /nfs/dbraw/zinc/66/87/30/570668730.db2.gz ZSGCTUMDAMNFNC-UHFFFAOYSA-N 1 2 391.581 4.034 50 30 GIEALO N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1NCCCn1cc[nH+]c1 ZINC000012418868 570670739 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50 30 GIEALO N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC[NH+]1CCOCC1 ZINC000019299298 207115641 /nfs/dbraw/zinc/11/56/41/207115641.db2.gz YULMGFQUCRTXHA-UHFFFAOYSA-N 1 2 399.463 4.125 50 30 GIEALO O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000019832995 207164053 /nfs/dbraw/zinc/16/40/53/207164053.db2.gz UEAHVJXFVAYRHT-CIAFOILYSA-N 1 2 393.274 4.053 50 30 GIEALO CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1c1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000027529803 207327349 /nfs/dbraw/zinc/32/73/49/207327349.db2.gz IQYFKTRBVWXFAX-FZMZJTMJSA-N 1 2 380.279 4.304 50 30 GIEALO CN(C(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)C1(C#N)CCCCC1 ZINC000007359838 523818653 /nfs/dbraw/zinc/81/86/53/523818653.db2.gz NBACBTPKCRINGL-QGZVFWFLSA-N 1 2 382.533 4.118 50 30 GIEALO CN(C(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)C1(C#N)CCCCC1 ZINC000007359838 523818660 /nfs/dbraw/zinc/81/86/60/523818660.db2.gz NBACBTPKCRINGL-QGZVFWFLSA-N 1 2 382.533 4.118 50 30 GIEALO CCOc1ccc(NC(=[NH+]c2cccc(OC)c2)n2sc(C)cc2=N)cc1 ZINC000020176478 570246080 /nfs/dbraw/zinc/24/60/80/570246080.db2.gz PEPDPZXAZYBKKX-UHFFFAOYSA-N 1 2 382.489 4.393 50 30 GIEALO NC(=[NH+]OCc1ccc(F)cc1Cl)c1cccc(OCc2cccnc2)c1 ZINC000060320277 570630581 /nfs/dbraw/zinc/63/05/81/570630581.db2.gz PRRYSYNWXFTYBM-UHFFFAOYSA-N 1 2 385.826 4.290 50 30 GIEALO N#Cc1c(N)c(C(=O)c2ccccc2)n(-c2ccccc2)c1C[NH+]1CCCCC1 ZINC000005589557 570661942 /nfs/dbraw/zinc/66/19/42/570661942.db2.gz FTBZVHUVZKOBNZ-UHFFFAOYSA-N 1 2 384.483 4.148 50 30 GIEALO Cc1[nH+]c2cc(NC(=O)COc3ccccc3C#N)ccc2n1-c1ccccc1 ZINC000012546478 570847795 /nfs/dbraw/zinc/84/77/95/570847795.db2.gz SXXPISMQCVRFET-UHFFFAOYSA-N 1 2 382.423 4.223 50 30 GIEALO C=CCSc1ccccc1NC(=O)C[NH+]1CCC([C@H](O)c2ccccc2)CC1 ZINC000032902734 570900636 /nfs/dbraw/zinc/90/06/36/570900636.db2.gz RJEWHSNDTXHRCV-HSZRJFAPSA-N 1 2 396.556 4.349 50 30 GIEALO O=C1c2ccc(O)c(C[NH+]3CCCCCC3)c2O/C1=C\c1ccc2c(c1)OCO2 ZINC000002138209 206292157 /nfs/dbraw/zinc/29/21/57/206292157.db2.gz WMBNTQJZLAXSOD-MTJSOVHGSA-N 1 2 393.439 4.113 50 30 GIEALO CCOc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)cc1 ZINC000022625631 206298580 /nfs/dbraw/zinc/29/85/80/206298580.db2.gz IAZJBIOZXLPWAU-STZFKDTASA-N 1 2 379.456 4.393 50 30 GIEALO N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC[NH+]1CCOCC1 ZINC000020000529 207172955 /nfs/dbraw/zinc/17/29/55/207172955.db2.gz CCXNJKDWXBGWQU-UHFFFAOYSA-N 1 2 393.434 4.063 50 30 GIEALO CCCCCCCc1c(O)nc(SCC[NH+](C)C)n(-c2ccccc2)c1=O ZINC000097951477 520070179 /nfs/dbraw/zinc/07/01/79/520070179.db2.gz AGFLWWHQVPNOBV-UHFFFAOYSA-N 1 2 389.565 4.105 50 30 GIEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCC[C@H](C)C2)C1=O ZINC000016810040 524322293 /nfs/dbraw/zinc/32/22/93/524322293.db2.gz UTLQYUVEBNXDPN-RANIVTSPSA-N 1 2 379.456 4.249 50 30 GIEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCC[C@H](C)C2)C1=O ZINC000016810040 524322302 /nfs/dbraw/zinc/32/23/02/524322302.db2.gz UTLQYUVEBNXDPN-RANIVTSPSA-N 1 2 379.456 4.249 50 30 GIEALO O=C(/C=C\c1ccc(-n2cc[nH+]c2)c(F)c1)c1cccc(N2CCCC2=O)c1 ZINC000096991246 534792379 /nfs/dbraw/zinc/79/23/79/534792379.db2.gz SFTIVQOLORFPPE-CLFYSBASSA-N 1 2 375.403 4.034 50 30 GIEALO C=CCn1c(C[N@H+](C)C/C(C)=C/c2ccccc2)nnc1SC[C@@H]1CCCO1 ZINC000012331245 570236661 /nfs/dbraw/zinc/23/66/61/570236661.db2.gz FEQAGQKCTNPSME-GJPUVDBCSA-N 1 2 398.576 4.271 50 30 GIEALO C=CCn1c(C[N@@H+](C)C/C(C)=C/c2ccccc2)nnc1SC[C@@H]1CCCO1 ZINC000012331245 570236664 /nfs/dbraw/zinc/23/66/64/570236664.db2.gz FEQAGQKCTNPSME-GJPUVDBCSA-N 1 2 398.576 4.271 50 30 GIEALO N#Cc1ccsc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000006932672 570710737 /nfs/dbraw/zinc/71/07/37/570710737.db2.gz BGQMFGVFWOSFFK-UHFFFAOYSA-N 1 2 382.514 4.048 50 30 GIEALO Cc1ccc(NC(NC(=O)c2cccc(F)c2)=[NH+]Cc2ccncc2)cc1C ZINC000045940504 571001845 /nfs/dbraw/zinc/00/18/45/571001845.db2.gz PGSNSBOYJMVAJF-UHFFFAOYSA-N 1 2 376.435 4.045 50 30 GIEALO Cc1cc(O)c(C[N@H+](C)Cc2ccccc2)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000020573545 230905366 /nfs/dbraw/zinc/90/53/66/230905366.db2.gz DYWVGPQRVOCJAT-BKUYFWCQSA-N 1 2 386.451 4.344 50 30 GIEALO Cc1cc(O)c(C[N@@H+](C)Cc2ccccc2)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000020573545 230905368 /nfs/dbraw/zinc/90/53/68/230905368.db2.gz DYWVGPQRVOCJAT-BKUYFWCQSA-N 1 2 386.451 4.344 50 30 GIEALO Cc1ccc(Cl)cc1NC(NC(=O)c1ccccc1)=[NH+]Cc1ccccn1 ZINC000015828034 207063439 /nfs/dbraw/zinc/06/34/39/207063439.db2.gz ZZVXWQYMPVYDLE-UHFFFAOYSA-N 1 2 378.863 4.251 50 30 GIEALO C=C(C)C[N@@H+](CC)Cc1cnc(S(=O)(=O)C2CCCCC2)n1CCCC ZINC000055168955 518600713 /nfs/dbraw/zinc/60/07/13/518600713.db2.gz RVUQSMMLQYWVCD-UHFFFAOYSA-N 1 2 381.586 4.188 50 30 GIEALO C=C(C)C[N@H+](CC)Cc1cnc(S(=O)(=O)C2CCCCC2)n1CCCC ZINC000055168955 518600723 /nfs/dbraw/zinc/60/07/23/518600723.db2.gz RVUQSMMLQYWVCD-UHFFFAOYSA-N 1 2 381.586 4.188 50 30 GIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C(=O)OC)cc1)O2 ZINC000020517495 520418298 /nfs/dbraw/zinc/41/82/98/520418298.db2.gz SCZJENVKFXDNPT-MOSHPQCFSA-N 1 2 395.455 4.027 50 30 GIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C(=O)OC)cc1)O2 ZINC000020517495 520418307 /nfs/dbraw/zinc/41/83/07/520418307.db2.gz SCZJENVKFXDNPT-MOSHPQCFSA-N 1 2 395.455 4.027 50 30 GIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 ZINC000020503837 520419488 /nfs/dbraw/zinc/41/94/88/520419488.db2.gz RDNDAGHBJDTOFI-UNOMPAQXSA-N 1 2 382.416 4.149 50 30 GIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 ZINC000020503837 520419493 /nfs/dbraw/zinc/41/94/93/520419493.db2.gz RDNDAGHBJDTOFI-UNOMPAQXSA-N 1 2 382.416 4.149 50 30 GIEALO CC[NH+]=C(Nc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000006754764 521509060 /nfs/dbraw/zinc/50/90/60/521509060.db2.gz WMGUSHNSEOUPDV-INIZCTEOSA-N 1 2 387.892 4.002 50 30 GIEALO COC(=O)c1ccc(NC(=[NH+]c2ccc(C)cc2)n2sc(C)cc2=N)cc1 ZINC000020357391 521940408 /nfs/dbraw/zinc/94/04/08/521940408.db2.gz PHJZXMVBZZZADT-UHFFFAOYSA-N 1 2 380.473 4.080 50 30 GIEALO C[C@H]1C[C@@H](OC[C@H](S)CN2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022457111 524824241 /nfs/dbraw/zinc/82/42/41/524824241.db2.gz WLDZQMGFZFFYMS-KSEOMHKRSA-N 1 2 390.637 4.334 50 30 GIEALO NC(=[NH+]OCCOc1cccc(Cl)c1)c1ccc(OCc2cccnc2)cc1 ZINC000058159932 526813343 /nfs/dbraw/zinc/81/33/43/526813343.db2.gz VIWJXFXTDDEESI-UHFFFAOYSA-N 1 2 397.862 4.030 50 30 GIEALO Clc1ccccc1C[NH+]1CCN(/N=C/c2ccc(Br)s2)CC1 ZINC000019835485 526987921 /nfs/dbraw/zinc/98/79/21/526987921.db2.gz JCUMWNRTXGLVBA-YBFXNURJSA-N 1 2 398.757 4.316 50 30 GIEALO CCOc1ccc(NC(=[NH+]c2ccc(OC)cc2)n2sc(C)cc2=N)cc1 ZINC000020176230 570246065 /nfs/dbraw/zinc/24/60/65/570246065.db2.gz MJCSLHUVGSROBP-UHFFFAOYSA-N 1 2 382.489 4.393 50 30 GIEALO CCn1cc(C[N@@H+]2CCO[C@H](c3ccc4cc(OC)ccc4c3)C2)cc1C#N ZINC000071730217 570272299 /nfs/dbraw/zinc/27/22/99/570272299.db2.gz DZRUBYMIUJBOPP-QHCPKHFHSA-N 1 2 375.472 4.115 50 30 GIEALO CCn1cc(C[N@H+]2CCO[C@H](c3ccc4cc(OC)ccc4c3)C2)cc1C#N ZINC000071730217 570272300 /nfs/dbraw/zinc/27/23/00/570272300.db2.gz DZRUBYMIUJBOPP-QHCPKHFHSA-N 1 2 375.472 4.115 50 30 GIEALO C[C@@H](NC(=S)Nc1ccc(F)cc1)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000013878804 570703150 /nfs/dbraw/zinc/70/31/50/570703150.db2.gz BVBLEVQRZNEENQ-DYVFJYSZSA-N 1 2 379.526 4.047 50 30 GIEALO COc1cccc(/C=C2\C[N@H+](CC3CC3)C/C(=C/c3cccc(OC)c3)C2=O)c1 ZINC000058280962 570724522 /nfs/dbraw/zinc/72/45/22/570724522.db2.gz JIIWCYKJWSVMRR-ZCJKAFFOSA-N 1 2 389.495 4.466 50 30 GIEALO COc1cccc(/C=C2\C[N@@H+](CC3CC3)C/C(=C/c3cccc(OC)c3)C2=O)c1 ZINC000058280962 570724524 /nfs/dbraw/zinc/72/45/24/570724524.db2.gz JIIWCYKJWSVMRR-ZCJKAFFOSA-N 1 2 389.495 4.466 50 30 GIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@H]1c1cccn1C ZINC000239386698 570829718 /nfs/dbraw/zinc/82/97/18/570829718.db2.gz QAZWGEOVYIBBCB-BEFAXECRSA-N 1 2 396.560 4.391 50 30 GIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@H]1c1cccn1C ZINC000239386698 570829719 /nfs/dbraw/zinc/82/97/19/570829719.db2.gz QAZWGEOVYIBBCB-BEFAXECRSA-N 1 2 396.560 4.391 50 30 GIEALO O=[N+]([O-])c1ccccc1/C=C\C=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000033097018 230918618 /nfs/dbraw/zinc/91/86/18/230918618.db2.gz MXPRUPLAMGDQFB-AYIFDBAFSA-N 1 2 384.867 4.065 50 30 GIEALO CCC1(CC)Cc2ccccc2/C(=[NH+]/c2c(C)n(C)n(-c3ccccc3)c2=O)N1 ZINC000001212409 206368242 /nfs/dbraw/zinc/36/82/42/206368242.db2.gz CMJGQSXBSWSDDU-UHFFFAOYSA-N 1 2 388.515 4.267 50 30 GIEALO C=CCN(Cc1cccc(OCC)c1)C(=O)c1ccccc1-c1[nH+]ccn1C ZINC000055132949 518783817 /nfs/dbraw/zinc/78/38/17/518783817.db2.gz MOEYJFLJARIJDM-UHFFFAOYSA-N 1 2 375.472 4.314 50 30 GIEALO C=CCc1cccc2cc(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)c(=O)oc21 ZINC000004626100 519143620 /nfs/dbraw/zinc/14/36/20/519143620.db2.gz PMZYQBVFMLGJBV-MRXNPFEDSA-N 1 2 399.450 4.198 50 30 GIEALO CC[NH+](CC)CN1c2ccccc2/C(=N/c2cccc(C(F)(F)F)c2)C1=O ZINC000020608618 520714747 /nfs/dbraw/zinc/71/47/47/520714747.db2.gz FDROJKDHJQGXCW-MOHJPFBDSA-N 1 2 375.394 4.472 50 30 GIEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c2cc(OC)ccc21 ZINC000020648622 523304538 /nfs/dbraw/zinc/30/45/38/523304538.db2.gz JSEPUGKHDQIZFO-UFFVCSGVSA-N 1 2 392.455 4.053 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)cc1 ZINC000016810043 523423476 /nfs/dbraw/zinc/42/34/76/523423476.db2.gz AEICCBTYWNLBIQ-BKUYFWCQSA-N 1 2 379.456 4.249 50 30 GIEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)O3)C1 ZINC000020533325 570265300 /nfs/dbraw/zinc/26/53/00/570265300.db2.gz OJSCKPWZPIBZSG-GNKPEBMXSA-N 1 2 394.427 4.149 50 30 GIEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)O3)C1 ZINC000020533325 570265302 /nfs/dbraw/zinc/26/53/02/570265302.db2.gz OJSCKPWZPIBZSG-GNKPEBMXSA-N 1 2 394.427 4.149 50 30 GIEALO Cc1[nH+]c2ccccc2n1C[C@@H](O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000000971742 570740786 /nfs/dbraw/zinc/74/07/86/570740786.db2.gz NGSZNBRRZZXLRD-OAQYLSRUSA-N 1 2 383.451 4.323 50 30 GIEALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@H](C#N)C2)c(F)c1 ZINC000072429319 570881749 /nfs/dbraw/zinc/88/17/49/570881749.db2.gz IHRPOCJCKOFUGM-QGZVFWFLSA-N 1 2 390.462 4.423 50 30 GIEALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+]2CCC[C@H](C#N)C2)c(F)c1 ZINC000072429319 570881753 /nfs/dbraw/zinc/88/17/53/570881753.db2.gz IHRPOCJCKOFUGM-QGZVFWFLSA-N 1 2 390.462 4.423 50 30 GIEALO CC1(C)[C@H](c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)[C@H]1C=C(Cl)Cl ZINC000027529804 820255995 /nfs/dbraw/zinc/25/59/95/820255995.db2.gz IQYFKTRBVWXFAX-RISCZKNCSA-N 1 2 380.279 4.304 50 30 GIEALO C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@@H+](C)C3 ZINC000020841970 206252191 /nfs/dbraw/zinc/25/21/91/206252191.db2.gz BSTIQFBNTRDSIA-UHFFFAOYSA-N 1 2 383.542 4.022 50 30 GIEALO C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@H+](C)C3 ZINC000020841970 206252195 /nfs/dbraw/zinc/25/21/95/206252195.db2.gz BSTIQFBNTRDSIA-UHFFFAOYSA-N 1 2 383.542 4.022 50 30 GIEALO Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)NCCCn1cc[nH+]c1 ZINC000056529179 207745188 /nfs/dbraw/zinc/74/51/88/207745188.db2.gz MOXKSEBJVVIFBW-UHFFFAOYSA-N 1 2 375.432 4.067 50 30 GIEALO C=CCn1cc(C[N@H+]2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cn1 ZINC000067852311 519280061 /nfs/dbraw/zinc/28/00/61/519280061.db2.gz VWIWQKROHCNNOC-UHFFFAOYSA-N 1 2 395.890 4.490 50 30 GIEALO C=CCn1cc(C[N@@H+]2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cn1 ZINC000067852311 519280064 /nfs/dbraw/zinc/28/00/64/519280064.db2.gz VWIWQKROHCNNOC-UHFFFAOYSA-N 1 2 395.890 4.490 50 30 GIEALO C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020611618 526252121 /nfs/dbraw/zinc/25/21/21/526252121.db2.gz DXYFJLIDWRVMQF-LRXPYSHVSA-N 1 2 393.439 4.112 50 30 GIEALO C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020611618 526252125 /nfs/dbraw/zinc/25/21/25/526252125.db2.gz DXYFJLIDWRVMQF-LRXPYSHVSA-N 1 2 393.439 4.112 50 30 GIEALO O=[N+]([O-])c1ccc(O/C(NC2CCCCC2)=[NH+]/C2CCCCC2)c([N+](=O)[O-])c1 ZINC000017877579 527371740 /nfs/dbraw/zinc/37/17/40/527371740.db2.gz YGHMLXDRUFSILD-UHFFFAOYSA-N 1 2 390.440 4.493 50 30 GIEALO C=CCSc1ccccc1NC(=O)C[N@H+]1CC=C(c2ccc(O)cc2)CC1 ZINC000012910037 570290509 /nfs/dbraw/zinc/29/05/09/570290509.db2.gz HUAUDBNGFMCHOD-UHFFFAOYSA-N 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N#Cc1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c1 ZINC000037210497 570848433 /nfs/dbraw/zinc/84/84/33/570848433.db2.gz FCMVKCFOAINPBQ-HXUWFJFHSA-N 1 2 379.510 4.267 50 30 GIEALO N#Cc1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c1 ZINC000037210497 570848437 /nfs/dbraw/zinc/84/84/37/570848437.db2.gz FCMVKCFOAINPBQ-HXUWFJFHSA-N 1 2 379.510 4.267 50 30 GIEALO CCCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccnc1 ZINC000044973536 570985031 /nfs/dbraw/zinc/98/50/31/570985031.db2.gz DEXMIKIWBCNQQK-HNNXBMFYSA-N 1 2 395.532 4.157 50 30 GIEALO CC(=O)c1ccccc1C=CC=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019798946 518462858 /nfs/dbraw/zinc/46/28/58/518462858.db2.gz GEQKJNCTBLZQJV-XKMLUPIFSA-N 1 2 381.907 4.359 50 30 GIEALO CC12CN3CC(C)(CN(C1)C3c1ccccc1)C2/[NH+]=C/c1ccc2cc[nH]c2c1 ZINC000032074912 520791199 /nfs/dbraw/zinc/79/11/99/520791199.db2.gz SSKUVRSYMNCMGN-UVHMKAGCSA-N 1 2 384.527 4.312 50 30 GIEALO Cc1ccc(NC(=[NH2+])Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)c(C)c1 ZINC000055512330 524911290 /nfs/dbraw/zinc/91/12/90/524911290.db2.gz IZCRBOJSXSMDMX-UHFFFAOYSA-N 1 2 377.292 4.189 50 30 GIEALO C[C@@H]1C[C@H](OC[C@@H](S)CN2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000019901453 525457472 /nfs/dbraw/zinc/45/74/72/525457472.db2.gz WLDZQMGFZFFYMS-HJNYFJLDSA-N 1 2 390.637 4.334 50 30 GIEALO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[N@H+](C)Cc1cccc(Cl)c1Cl ZINC000082107419 525917518 /nfs/dbraw/zinc/91/75/18/525917518.db2.gz RVUGDLIYPBIFIL-SNVBAGLBSA-N 1 2 393.274 4.272 50 30 GIEALO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[N@@H+](C)Cc1cccc(Cl)c1Cl ZINC000082107419 525917527 /nfs/dbraw/zinc/91/75/27/525917527.db2.gz RVUGDLIYPBIFIL-SNVBAGLBSA-N 1 2 393.274 4.272 50 30 GIEALO O[C@H](Cc1ccccc1)c1ccc2c(c1)C[N@@H+](CC#Cc1ccccc1)CCO2 ZINC000014972768 526297856 /nfs/dbraw/zinc/29/78/56/526297856.db2.gz GPSAYQRYBRFILG-RUZDIDTESA-N 1 2 383.491 4.209 50 30 GIEALO O[C@H](Cc1ccccc1)c1ccc2c(c1)C[N@H+](CC#Cc1ccccc1)CCO2 ZINC000014972768 526297861 /nfs/dbraw/zinc/29/78/61/526297861.db2.gz GPSAYQRYBRFILG-RUZDIDTESA-N 1 2 383.491 4.209 50 30 GIEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)O3)CC1 ZINC000020533534 570265856 /nfs/dbraw/zinc/26/58/56/570265856.db2.gz WDZQVHNDOWNKHZ-NDENLUEZSA-N 1 2 394.427 4.149 50 30 GIEALO Cc1[nH+]c2ccccc2n1CCc1nn(CCC#N)c(=S)n1-c1ccccc1 ZINC000003851080 570352344 /nfs/dbraw/zinc/35/23/44/570352344.db2.gz HDCRQEZNLBJMKU-UHFFFAOYSA-N 1 2 388.500 4.218 50 30 GIEALO C[C@@H](c1nnc(Sc2ccc(C#N)cn2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012523549 570829363 /nfs/dbraw/zinc/82/93/63/570829363.db2.gz UBLFSBJDTMOCKZ-INIZCTEOSA-N 1 2 390.516 4.232 50 30 GIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@H]1c1cccn1C ZINC000239386699 570829715 /nfs/dbraw/zinc/82/97/15/570829715.db2.gz QAZWGEOVYIBBCB-KXBFYZLASA-N 1 2 396.560 4.391 50 30 GIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@H]1c1cccn1C ZINC000239386699 570829716 /nfs/dbraw/zinc/82/97/16/570829716.db2.gz QAZWGEOVYIBBCB-KXBFYZLASA-N 1 2 396.560 4.391 50 30 GIEALO C[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccccc1N1CCCCC1 ZINC000012561646 570866143 /nfs/dbraw/zinc/86/61/43/570866143.db2.gz OWEVHTKYYBKCOZ-UHFFFAOYSA-N 1 2 396.922 4.272 50 30 GIEALO C[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccccc1N1CCCCC1 ZINC000012561646 570866149 /nfs/dbraw/zinc/86/61/49/570866149.db2.gz OWEVHTKYYBKCOZ-UHFFFAOYSA-N 1 2 396.922 4.272 50 30 GIEALO C[C@H]1CN(c2ncc(C=[NH+]Nc3ccc(C(F)(F)F)cc3)s2)C[C@H](C)O1 ZINC000004091797 570933911 /nfs/dbraw/zinc/93/39/11/570933911.db2.gz HYYWNEZYJFHABR-UJTGOLBTSA-N 1 2 384.427 4.222 50 30 GIEALO Cc1c(Cl)cccc1NC(NC(=O)c1ccc(F)cc1)=[NH+]Cc1ccncc1 ZINC000045939870 571001432 /nfs/dbraw/zinc/00/14/32/571001432.db2.gz QPBIGLYLXKYTBU-UHFFFAOYSA-N 1 2 396.853 4.390 50 30 GIEALO CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1c1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000027529802 820255904 /nfs/dbraw/zinc/25/59/04/820255904.db2.gz IQYFKTRBVWXFAX-BXUZGUMPSA-N 1 2 380.279 4.304 50 30 GIEALO Cc1ccc(/N=C2\c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000003671260 209118328 /nfs/dbraw/zinc/11/83/28/209118328.db2.gz XHWXRUNBTDCCPF-SHHOIMCASA-N 1 2 381.479 4.478 50 30 GIEALO Cc1ccc(/N=C2\c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000003671260 209118331 /nfs/dbraw/zinc/11/83/31/209118331.db2.gz XHWXRUNBTDCCPF-SHHOIMCASA-N 1 2 381.479 4.478 50 30 GIEALO CC(C)c1nc(C#N)c(NC[C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)o1 ZINC000096345970 208310555 /nfs/dbraw/zinc/31/05/55/208310555.db2.gz SLHONPPTTKSKJQ-FQEVSTJZSA-N 1 2 382.508 4.278 50 30 GIEALO C=CCn1c2ccccc2n(CCCOc2ccc(Br)cc2)c1=[NH2+] ZINC000019900338 519266218 /nfs/dbraw/zinc/26/62/18/519266218.db2.gz KBLKROQRRYWYIO-UHFFFAOYSA-N 1 2 386.293 4.340 50 30 GIEALO CCC(=O)C1=C(NCCc2[nH]c3ccccc3[nH+]2)C[C@@H](c2ccccc2)CC1=O ZINC000100168938 521069276 /nfs/dbraw/zinc/06/92/76/521069276.db2.gz CJDGLWPNEMSQJC-QGZVFWFLSA-N 1 2 387.483 4.075 50 30 GIEALO COc1ccc([NH+]=C(Nc2cc(C)ccc2OC)n2sc(C)cc2=N)cc1 ZINC000020357157 523463729 /nfs/dbraw/zinc/46/37/29/523463729.db2.gz DZUOAFAEKXAIBZ-UHFFFAOYSA-N 1 2 382.489 4.311 50 30 GIEALO Cc1cc(C)n(-c2ccc(C(N)=[NH+]OCc3ccc(Cl)c(Cl)c3)cn2)n1 ZINC000072054538 524476857 /nfs/dbraw/zinc/47/68/57/524476857.db2.gz VEFGAUXHQMQPTK-UHFFFAOYSA-N 1 2 390.274 4.028 50 30 GIEALO C[C@@H]1C[C@@H](OC[C@@H](S)CN2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000019901449 525284513 /nfs/dbraw/zinc/28/45/13/525284513.db2.gz WLDZQMGFZFFYMS-FCEUIQTBSA-N 1 2 390.637 4.334 50 30 GIEALO Clc1ccc(C[NH+]2CCN(/N=C/c3ccc(Br)cc3)CC2)cc1 ZINC000019773206 526945801 /nfs/dbraw/zinc/94/58/01/526945801.db2.gz ZUJRXUYYSUMLSA-FYJGNVAPSA-N 1 2 392.728 4.254 50 30 GIEALO C[N@H+](Cc1ccc(-c2ccccc2C#N)cc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000012933750 570306526 /nfs/dbraw/zinc/30/65/26/570306526.db2.gz TWKSSQRUMHCRFC-UHFFFAOYSA-N 1 2 380.451 4.094 50 30 GIEALO C[N@@H+](Cc1ccc(-c2ccccc2C#N)cc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000012933750 570306528 /nfs/dbraw/zinc/30/65/28/570306528.db2.gz TWKSSQRUMHCRFC-UHFFFAOYSA-N 1 2 380.451 4.094 50 30 GIEALO N#CCSc1ccccc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1C1CC1 ZINC000025061543 570405092 /nfs/dbraw/zinc/40/50/92/570405092.db2.gz OYKZQLFYYWNCIO-HXUWFJFHSA-N 1 2 383.542 4.312 50 30 GIEALO N#CCSc1ccccc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1C1CC1 ZINC000025061543 570405093 /nfs/dbraw/zinc/40/50/93/570405093.db2.gz OYKZQLFYYWNCIO-HXUWFJFHSA-N 1 2 383.542 4.312 50 30 GIEALO CCN(CC)c1ccc(C=[NH+]c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1 ZINC000252426840 570473094 /nfs/dbraw/zinc/47/30/94/570473094.db2.gz NZINWAJWTDBNFZ-UHFFFAOYSA-N 1 2 392.503 4.090 50 30 GIEALO C=Cc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cccc[nH+]2)CC1 ZINC000005354763 570563279 /nfs/dbraw/zinc/56/32/79/570563279.db2.gz RXTMJSYVQDBRSS-UHFFFAOYSA-N 1 2 394.482 4.032 50 30 GIEALO N#C[C@@H](C[NH+]1CCN(c2ccccc2)CC1)[C@H](O)c1ccc(-c2ccccc2)cc1 ZINC000012526613 570831267 /nfs/dbraw/zinc/83/12/67/570831267.db2.gz JUHWVWNAMAJLHY-AZGAKELHSA-N 1 2 397.522 4.349 50 30 GIEALO COc1ccc([C@@H](C/N=C/c2c(O)ccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000097931234 231003363 /nfs/dbraw/zinc/00/33/63/231003363.db2.gz BXYHKQYJYRKYNT-DZQSVEARSA-N 1 2 390.483 4.046 50 30 GIEALO Cc1ccc(-c2nc(C#N)c(NC[C@H](c3cccs3)[NH+]3CCOCC3)o2)cc1 ZINC000027794054 207331816 /nfs/dbraw/zinc/33/18/16/207331816.db2.gz OMCCIMKNNYCONV-GOSISDBHSA-N 1 2 394.500 4.069 50 30 GIEALO N#Cc1ccc(Oc2ccc(NC(=O)N3CCC(c4c[nH+]c[nH]4)CC3)cc2)cc1 ZINC000241287493 209020030 /nfs/dbraw/zinc/02/00/30/209020030.db2.gz LLWRRLGWCLHWRT-UHFFFAOYSA-N 1 2 387.443 4.485 50 30 GIEALO N#Cc1ccc(Oc2ccc(NC(=O)N3CCC(c4c[nH]c[nH+]4)CC3)cc2)cc1 ZINC000241287493 209020034 /nfs/dbraw/zinc/02/00/34/209020034.db2.gz LLWRRLGWCLHWRT-UHFFFAOYSA-N 1 2 387.443 4.485 50 30 GIEALO COc1ccc(NC(=[NH+]c2ccc(C)cc2)n2sc(C)cc2=N)c(OC)c1 ZINC000020357396 524379258 /nfs/dbraw/zinc/37/92/58/524379258.db2.gz QFPPTVQHTZRYSC-UHFFFAOYSA-N 1 2 382.489 4.311 50 30 GIEALO CCn1cc(C[N@@H+]2CCO[C@@H](c3ccc4cc(OC)ccc4c3)C2)cc1C#N ZINC000071730218 570271676 /nfs/dbraw/zinc/27/16/76/570271676.db2.gz DZRUBYMIUJBOPP-HSZRJFAPSA-N 1 2 375.472 4.115 50 30 GIEALO CCn1cc(C[N@H+]2CCO[C@@H](c3ccc4cc(OC)ccc4c3)C2)cc1C#N ZINC000071730218 570271679 /nfs/dbraw/zinc/27/16/79/570271679.db2.gz DZRUBYMIUJBOPP-HSZRJFAPSA-N 1 2 375.472 4.115 50 30 GIEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1 ZINC000004133347 570358933 /nfs/dbraw/zinc/35/89/33/570358933.db2.gz CEKBJFYATSGZDS-UHFFFAOYSA-N 1 2 381.867 4.384 50 30 GIEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccs1 ZINC000004331424 570575689 /nfs/dbraw/zinc/57/56/89/570575689.db2.gz CCPRYCJLAHIYDR-CQSZACIVSA-N 1 2 386.546 4.433 50 30 GIEALO C[C@@H](NC(=S)Nc1cccc(F)c1)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000013878799 570703365 /nfs/dbraw/zinc/70/33/65/570703365.db2.gz DNWDKRSFUCOBDM-DYVFJYSZSA-N 1 2 379.526 4.047 50 30 GIEALO NC(=[NH+]OCc1c(F)cccc1Cl)c1cccc(OCc2cccnc2)c1 ZINC000058003752 570706366 /nfs/dbraw/zinc/70/63/66/570706366.db2.gz XQDWOJBGTLSITK-UHFFFAOYSA-N 1 2 385.826 4.290 50 30 GIEALO N#Cc1ccc(F)c(CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)c1 ZINC000013296624 210057627 /nfs/dbraw/zinc/05/76/27/210057627.db2.gz FHJFPHGOLOJSCK-UHFFFAOYSA-N 1 2 379.395 4.258 50 30 GIEALO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@@H+](C)C3 ZINC000020842052 209176907 /nfs/dbraw/zinc/17/69/07/209176907.db2.gz CPHVYHXQZHWDRC-UHFFFAOYSA-N 1 2 397.569 4.412 50 30 GIEALO C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@H+](C)C3 ZINC000020842052 209176912 /nfs/dbraw/zinc/17/69/12/209176912.db2.gz CPHVYHXQZHWDRC-UHFFFAOYSA-N 1 2 397.569 4.412 50 30 GIEALO CCCCCCCn1c2ccccc2n(C[C@H](O)COc2ccccc2)c1=[NH2+] ZINC000100616732 211389265 /nfs/dbraw/zinc/38/92/65/211389265.db2.gz GKHLNXLRARFWTC-IBGZPJMESA-N 1 2 381.520 4.333 50 30 GIEALO C=CC[N@H+](CC(=O)Nc1ccccc1Br)Cc1ccc(OC)cc1 ZINC000054272382 518757928 /nfs/dbraw/zinc/75/79/28/518757928.db2.gz MMKYAAXFDMKDAE-UHFFFAOYSA-N 1 2 389.293 4.084 50 30 GIEALO C=CC[N@@H+](CC(=O)Nc1ccccc1Br)Cc1ccc(OC)cc1 ZINC000054272382 518757935 /nfs/dbraw/zinc/75/79/35/518757935.db2.gz MMKYAAXFDMKDAE-UHFFFAOYSA-N 1 2 389.293 4.084 50 30 GIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cccc(Oc4ccccc4)c3)CC2)cc1 ZINC000023437515 570323569 /nfs/dbraw/zinc/32/35/69/570323569.db2.gz MBGFNXIFTFXIKZ-UHFFFAOYSA-N 1 2 397.478 4.309 50 30 GIEALO CN(C(=O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1)C1(C#N)CCC1 ZINC000058391256 570730185 /nfs/dbraw/zinc/73/01/85/570730185.db2.gz QQOQERVFQJMEQO-UHFFFAOYSA-N 1 2 376.485 4.145 50 30 GIEALO Cc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000015218504 570788000 /nfs/dbraw/zinc/78/80/00/570788000.db2.gz XHWXRUNBTDCCPF-LCUIJRPUSA-N 1 2 381.479 4.478 50 30 GIEALO Cc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000015218504 570788002 /nfs/dbraw/zinc/78/80/02/570788002.db2.gz XHWXRUNBTDCCPF-LCUIJRPUSA-N 1 2 381.479 4.478 50 30 GIEALO C#CC[N@@H+](CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCc2ccccc21 ZINC000047405904 570955653 /nfs/dbraw/zinc/95/56/53/570955653.db2.gz ODVWDPPOOAIKNW-HSZRJFAPSA-N 1 2 398.510 4.050 50 30 GIEALO C#CC[N@H+](CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCc2ccccc21 ZINC000047405904 570955655 /nfs/dbraw/zinc/95/56/55/570955655.db2.gz ODVWDPPOOAIKNW-HSZRJFAPSA-N 1 2 398.510 4.050 50 30 GIEALO N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCn1cc[nH+]c1 ZINC000002432822 209363491 /nfs/dbraw/zinc/36/34/91/209363491.db2.gz ULUYZWMLARCABI-UHFFFAOYSA-N 1 2 399.454 4.491 50 30 GIEALO C[C@H](c1ccccn1)[N@H+](CC(=O)Nc1sccc1C#N)Cc1ccccc1 ZINC000095456008 211242197 /nfs/dbraw/zinc/24/21/97/211242197.db2.gz QKIIQRKMZGCREL-MRXNPFEDSA-N 1 2 376.485 4.217 50 30 GIEALO C[C@H](c1ccccn1)[N@@H+](CC(=O)Nc1sccc1C#N)Cc1ccccc1 ZINC000095456008 211242200 /nfs/dbraw/zinc/24/22/00/211242200.db2.gz QKIIQRKMZGCREL-MRXNPFEDSA-N 1 2 376.485 4.217 50 30 GIEALO CC[NH+](CC)c1ccc(NN=C(C(C)=O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000100288073 520912960 /nfs/dbraw/zinc/91/29/60/520912960.db2.gz DOTKOSYLZCNVGG-LYBHJNIJSA-N 1 2 386.883 4.182 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c(OC)c1 ZINC000020624389 523422498 /nfs/dbraw/zinc/42/24/98/523422498.db2.gz KHDVPNBTGXEIIJ-MTJSOVHGSA-N 1 2 395.455 4.012 50 30 GIEALO C(=[NH+]Nc1ccccc1Oc1ccccc1)c1cnc(N2CCOCC2)s1 ZINC000004084975 570356889 /nfs/dbraw/zinc/35/68/89/570356889.db2.gz XTIMUKJTFHEPMN-PXLXIMEGSA-N 1 2 380.473 4.218 50 30 GIEALO Cc1[nH+]c2ccccc2n1C[C@H](O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000000971741 570740965 /nfs/dbraw/zinc/74/09/65/570740965.db2.gz NGSZNBRRZZXLRD-NRFANRHFSA-N 1 2 383.451 4.323 50 30 GIEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(F)c(F)c1)C(=O)c1ccc(C)cc1 ZINC000006695324 518801951 /nfs/dbraw/zinc/80/19/51/518801951.db2.gz ZEPXPNDAJSUYTJ-UHFFFAOYSA-N 1 2 381.426 4.346 50 30 GIEALO CCn1c2ccccc2c2cc(NC(=O)CO[NH+]=C(N)c3ccccc3)ccc21 ZINC000005897340 523275445 /nfs/dbraw/zinc/27/54/45/523275445.db2.gz WNXWIONBCRXWPV-UHFFFAOYSA-N 1 2 386.455 4.090 50 30 GIEALO C[C@H]1C[C@H](OC[C@H](S)CN2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022457101 524936934 /nfs/dbraw/zinc/93/69/34/524936934.db2.gz WLDZQMGFZFFYMS-ILWGZMRPSA-N 1 2 390.637 4.334 50 30 GIEALO Oc1ccc2ccccc2c1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019773236 526355323 /nfs/dbraw/zinc/35/53/23/526355323.db2.gz WVHGHMAUSGTMRP-BUVRLJJBSA-N 1 2 379.891 4.351 50 30 GIEALO CCc1cc(NCc2ccc(-n3cc[nH+]c3)nc2)n2c3ccccc3nc2c1C#N ZINC000024927784 570347023 /nfs/dbraw/zinc/34/70/23/570347023.db2.gz FXFYAJIENHOUPX-UHFFFAOYSA-N 1 2 393.454 4.114 50 30 GIEALO C#Cc1cccc(NC(=O)N[C@@H]2CCC[N@@H+](Cc3ccc(F)cc3Cl)C2)c1 ZINC000072277981 570463778 /nfs/dbraw/zinc/46/37/78/570463778.db2.gz HBEFDUFOFYDXCU-LJQANCHMSA-N 1 2 385.870 4.247 50 30 GIEALO C#Cc1cccc(NC(=O)N[C@@H]2CCC[N@H+](Cc3ccc(F)cc3Cl)C2)c1 ZINC000072277981 570463783 /nfs/dbraw/zinc/46/37/83/570463783.db2.gz HBEFDUFOFYDXCU-LJQANCHMSA-N 1 2 385.870 4.247 50 30 GIEALO Cc1cc(O)c(C[N@H+](C)Cc2ccccc2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020572731 818625943 /nfs/dbraw/zinc/62/59/43/818625943.db2.gz WIZRFJCQIUFXQV-MTJSOVHGSA-N 1 2 386.451 4.344 50 30 GIEALO Cc1cc(O)c(C[N@@H+](C)Cc2ccccc2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020572731 818625949 /nfs/dbraw/zinc/62/59/49/818625949.db2.gz WIZRFJCQIUFXQV-MTJSOVHGSA-N 1 2 386.451 4.344 50 30 GIEALO O=C(/C=C/c1ccc(-n2cc[nH+]c2)c(F)c1)c1cccc(N2CCCC2=O)c1 ZINC000025061157 819918506 /nfs/dbraw/zinc/91/85/06/819918506.db2.gz SFTIVQOLORFPPE-VQHVLOKHSA-N 1 2 375.403 4.034 50 30 GIEALO N#Cc1ccc(CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc1 ZINC000009874495 209318987 /nfs/dbraw/zinc/31/89/87/209318987.db2.gz IWUXXBPXJQYHSM-UHFFFAOYSA-N 1 2 375.501 4.027 50 30 GIEALO C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cn2ccccc2[nH+]1 ZINC000005691611 209143242 /nfs/dbraw/zinc/14/32/42/209143242.db2.gz MTZQKNKIWYPATM-UHFFFAOYSA-N 1 2 395.463 4.122 50 30 GIEALO C=CCC(O)(CC=C)c1ccc(C[N@@H+](CCOC)Cc2ccccc2OC)o1 ZINC000036167777 518688359 /nfs/dbraw/zinc/68/83/59/518688359.db2.gz FODJAQFYVBRMMP-UHFFFAOYSA-N 1 2 385.504 4.277 50 30 GIEALO C=CCC(O)(CC=C)c1ccc(C[N@H+](CCOC)Cc2ccccc2OC)o1 ZINC000036167777 518688366 /nfs/dbraw/zinc/68/83/66/518688366.db2.gz FODJAQFYVBRMMP-UHFFFAOYSA-N 1 2 385.504 4.277 50 30 GIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)ccc1OC)O2 ZINC000020611094 520416431 /nfs/dbraw/zinc/41/64/31/520416431.db2.gz UTCVMWVGPIYCTH-BKUYFWCQSA-N 1 2 397.471 4.258 50 30 GIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)ccc1OC)O2 ZINC000020611094 520416443 /nfs/dbraw/zinc/41/64/43/520416443.db2.gz UTCVMWVGPIYCTH-BKUYFWCQSA-N 1 2 397.471 4.258 50 30 GIEALO COc1cccc(/C=C2/C[NH+](CC3CC3)C/C(=C/c3cccc(OC)c3)C2=O)c1 ZINC000096314576 525765672 /nfs/dbraw/zinc/76/56/72/525765672.db2.gz JIIWCYKJWSVMRR-IINORCHSSA-N 1 2 389.495 4.466 50 30 GIEALO Clc1ccccc1C[NH+]1CCN(/N=C/c2ccccc2Br)CC1 ZINC000019790557 526987128 /nfs/dbraw/zinc/98/71/28/526987128.db2.gz FLTQNBFKEVWGHR-FYJGNVAPSA-N 1 2 392.728 4.254 50 30 GIEALO Cn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c2ccccc21 ZINC000028182423 527144990 /nfs/dbraw/zinc/14/49/90/527144990.db2.gz KEZUVMYJHOLRSK-XKZIYDEJSA-N 1 2 388.467 4.486 50 30 GIEALO O=C(Nc1nnc(Cc2ccccc2)s1)[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000048362474 527585683 /nfs/dbraw/zinc/58/56/83/527585683.db2.gz FYABOEHEDYRTHS-GOSISDBHSA-N 1 2 378.501 4.382 50 30 GIEALO O=C(Nc1nnc(Cc2ccccc2)s1)[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000048362474 527585687 /nfs/dbraw/zinc/58/56/87/527585687.db2.gz FYABOEHEDYRTHS-GOSISDBHSA-N 1 2 378.501 4.382 50 30 GIEALO N#Cc1ccc(Oc2ccc(NC(=O)N3CCC(n4cc[nH+]c4)CC3)cc2)cc1 ZINC000111740216 570220076 /nfs/dbraw/zinc/22/00/76/570220076.db2.gz SHEGWTNUQDHFEU-UHFFFAOYSA-N 1 2 387.443 4.416 50 30 GIEALO O=C(N/C(NCCc1c[nH]c2ccccc12)=[NH+]/c1ccccc1)c1cccs1 ZINC000032943100 570261152 /nfs/dbraw/zinc/26/11/52/570261152.db2.gz BUDOBEKASRZHQN-UHFFFAOYSA-N 1 2 388.496 4.479 50 30 GIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1 ZINC000023437778 570323653 /nfs/dbraw/zinc/32/36/53/570323653.db2.gz TUDDEHLVRJYLAT-UHFFFAOYSA-N 1 2 395.506 4.107 50 30 GIEALO CCOC(=O)c1c(C)c(C#N)c(/[NH+]=C/N(C)C)n1-c1ccc(Cl)cc1Cl ZINC000004300709 570366480 /nfs/dbraw/zinc/36/64/80/570366480.db2.gz SXWOXYBEMRNWEO-LSHDLFTRSA-N 1 2 393.274 4.362 50 30 GIEALO Cn1c(CCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[nH+]c2ccccc21 ZINC000032960805 570531404 /nfs/dbraw/zinc/53/14/04/570531404.db2.gz XFJHSBLSWQPBKD-UHFFFAOYSA-N 1 2 380.451 4.482 50 30 GIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000084001867 570990392 /nfs/dbraw/zinc/99/03/92/570990392.db2.gz CFMKXUUFCOZBSA-OLZOCXBDSA-N 1 2 399.482 4.490 50 30 GIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000084001867 570990395 /nfs/dbraw/zinc/99/03/95/570990395.db2.gz CFMKXUUFCOZBSA-OLZOCXBDSA-N 1 2 399.482 4.490 50 30 GIEALO COc1ccccc1Nc1ncc(C[N@@H+]2CCc3c(cnc(C)c3C#N)C2)s1 ZINC000023251710 570996783 /nfs/dbraw/zinc/99/67/83/570996783.db2.gz OUFYZGUMZHKNRT-UHFFFAOYSA-N 1 2 391.500 4.029 50 30 GIEALO COc1ccccc1Nc1ncc(C[N@H+]2CCc3c(cnc(C)c3C#N)C2)s1 ZINC000023251710 570996789 /nfs/dbraw/zinc/99/67/89/570996789.db2.gz OUFYZGUMZHKNRT-UHFFFAOYSA-N 1 2 391.500 4.029 50 30 GIEALO Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1[nH]cc[nH+]1)C1=C(CC(C)(C)CC1=O)N2 ZINC000018199797 210215858 /nfs/dbraw/zinc/21/58/58/210215858.db2.gz PLGDWBIBNVMHJK-HXUWFJFHSA-N 1 2 387.487 4.413 50 30 GIEALO COc1cc2c(cc1OC)C(Nc1ccccc1Br)=[NH+]C(C)(C)C2 ZINC000001260330 209317625 /nfs/dbraw/zinc/31/76/25/209317625.db2.gz WNWBAEMTYXZBII-UHFFFAOYSA-N 1 2 389.293 4.469 50 30 GIEALO C[N@@H+]1CCc2c(C#N)c(SCc3ccccc3Cl)nc(N3CCCC3)c2C1 ZINC000020649478 210354896 /nfs/dbraw/zinc/35/48/96/210354896.db2.gz JXWBJNLEYYCWJT-UHFFFAOYSA-N 1 2 398.963 4.487 50 30 GIEALO C[N@H+]1CCc2c(C#N)c(SCc3ccccc3Cl)nc(N3CCCC3)c2C1 ZINC000020649478 210354902 /nfs/dbraw/zinc/35/49/02/210354902.db2.gz JXWBJNLEYYCWJT-UHFFFAOYSA-N 1 2 398.963 4.487 50 30 GIEALO Clc1ccc(C[NH+]2CCN(/N=C/c3cccc(Br)c3)CC2)cc1 ZINC000020189589 210320730 /nfs/dbraw/zinc/32/07/30/210320730.db2.gz XRGFCAYXCJGNQJ-FYJGNVAPSA-N 1 2 392.728 4.254 50 30 GIEALO CCCCCCCOC(=O)C1=C(C)[NH+]=C2N=CNN2[C@H]1c1ccccc1Cl ZINC000059513638 520059302 /nfs/dbraw/zinc/05/93/02/520059302.db2.gz UMNHMQWISXBKJB-SFHVURJKSA-N 1 2 388.899 4.387 50 30 GIEALO CCCCCCCOC(=O)C1=C(C)N=C2[NH+]=CNN2[C@H]1c1ccccc1Cl ZINC000059513638 520059308 /nfs/dbraw/zinc/05/93/08/520059308.db2.gz UMNHMQWISXBKJB-SFHVURJKSA-N 1 2 388.899 4.387 50 30 GIEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCCC[C@H]2C)C1=O ZINC000016810031 524323003 /nfs/dbraw/zinc/32/30/03/524323003.db2.gz CAEYRKUXZWZVOL-PJMHOZITSA-N 1 2 379.456 4.391 50 30 GIEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCCC[C@H]2C)C1=O ZINC000016810031 524323007 /nfs/dbraw/zinc/32/30/07/524323007.db2.gz CAEYRKUXZWZVOL-PJMHOZITSA-N 1 2 379.456 4.391 50 30 GIEALO C[C@@H]1C[C@H](OC[C@H](S)CN2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022457096 525457911 /nfs/dbraw/zinc/45/79/11/525457911.db2.gz WLDZQMGFZFFYMS-BAGYTPMASA-N 1 2 390.637 4.334 50 30 GIEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c1OC ZINC000020611187 525767193 /nfs/dbraw/zinc/76/71/93/525767193.db2.gz NHSHWZKPAMCNTE-MOSHPQCFSA-N 1 2 395.455 4.012 50 30 GIEALO Clc1ccc(C[NH+]2CCN(/N=C/c3ccccc3Br)CC2)cc1 ZINC000019594630 526945879 /nfs/dbraw/zinc/94/58/79/526945879.db2.gz YZHZQEHFFSKHJU-FYJGNVAPSA-N 1 2 392.728 4.254 50 30 GIEALO NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc([NH+]2CCCCC2)cc1 ZINC000005009239 570394890 /nfs/dbraw/zinc/39/48/90/570394890.db2.gz GBKJBZUMOUKSSZ-UHFFFAOYSA-N 1 2 390.512 4.003 50 30 GIEALO CN(C)c1ccc(C=[NH+]N2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)cc1 ZINC000239174169 570428444 /nfs/dbraw/zinc/42/84/44/570428444.db2.gz PKJCSGIWHUQQBX-UHFFFAOYSA-N 1 2 379.533 4.480 50 30 GIEALO CSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(F)cc1 ZINC000004331382 570575177 /nfs/dbraw/zinc/57/51/77/570575177.db2.gz LILMYBZXRRAFTE-CQSZACIVSA-N 1 2 384.480 4.120 50 30 GIEALO N#Cc1ccccc1NC(=O)CCSc1[nH+][nH]cc2c3cc(F)ccc3nc1-2 ZINC000025058693 570711408 /nfs/dbraw/zinc/71/14/08/570711408.db2.gz ITSYQDASZLPBBM-UHFFFAOYSA-N 1 2 391.431 4.243 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)cc1 ZINC000016740613 570908718 /nfs/dbraw/zinc/90/87/18/570908718.db2.gz HHCMNMSLZNWTCC-OFNOZLENSA-N 1 2 379.456 4.249 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)cc1 ZINC000016740613 570908721 /nfs/dbraw/zinc/90/87/21/570908721.db2.gz HHCMNMSLZNWTCC-OFNOZLENSA-N 1 2 379.456 4.249 50 30 GIEALO N#Cc1cccc(NC(=O)Cn2c3ccccc3[nH+]c2NCc2ccccc2)c1 ZINC000007985789 817976241 /nfs/dbraw/zinc/97/62/41/817976241.db2.gz BGTJGYMGEFMXPI-UHFFFAOYSA-N 1 2 381.439 4.159 50 30 GIEALO C[C@@H]1CN(c2ncc(C=[NH+]Nc3ccc(C(F)(F)F)cc3)s2)C[C@H](C)O1 ZINC000012338497 818155377 /nfs/dbraw/zinc/15/53/77/818155377.db2.gz HYYWNEZYJFHABR-YHVDDPHISA-N 1 2 384.427 4.222 50 30 GIEALO Cc1oc(NC(=O)C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)c(C#N)c1C ZINC000012766599 210005741 /nfs/dbraw/zinc/00/57/41/210005741.db2.gz ICSSPTHQFLUARY-UHFFFAOYSA-N 1 2 376.460 4.068 50 30 GIEALO N#Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(C4CCC4)[nH+]c3c2)cc1Cl ZINC000079047655 211152955 /nfs/dbraw/zinc/15/29/55/211152955.db2.gz LXGMURKHPBJGKY-UHFFFAOYSA-N 1 2 386.864 4.156 50 30 GIEALO C=CCn1c(C[N@@H+](C)Cc2ccccc2O)nnc1SCc1cccc(F)c1 ZINC000014882072 519179040 /nfs/dbraw/zinc/17/90/40/519179040.db2.gz SIPNLUNULZOKBE-UHFFFAOYSA-N 1 2 398.507 4.233 50 30 GIEALO C=CCn1c(C[N@H+](C)Cc2ccccc2O)nnc1SCc1cccc(F)c1 ZINC000014882072 519179047 /nfs/dbraw/zinc/17/90/47/519179047.db2.gz SIPNLUNULZOKBE-UHFFFAOYSA-N 1 2 398.507 4.233 50 30 GIEALO CCC(=O)C1=C(NCCc2[nH]c3ccccc3[nH+]2)C[C@H](c2ccccc2)CC1=O ZINC000100168935 521069123 /nfs/dbraw/zinc/06/91/23/521069123.db2.gz CJDGLWPNEMSQJC-KRWDZBQOSA-N 1 2 387.483 4.075 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)cc1 ZINC000016810027 523421232 /nfs/dbraw/zinc/42/12/32/523421232.db2.gz JVALZDFTUNMDKF-PJMHOZITSA-N 1 2 379.456 4.391 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)cc1 ZINC000016810027 523421238 /nfs/dbraw/zinc/42/12/38/523421238.db2.gz JVALZDFTUNMDKF-PJMHOZITSA-N 1 2 379.456 4.391 50 30 GIEALO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020611616 524114977 /nfs/dbraw/zinc/11/49/77/524114977.db2.gz DXYFJLIDWRVMQF-WHJAWBAWSA-N 1 2 393.439 4.112 50 30 GIEALO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020611616 524114980 /nfs/dbraw/zinc/11/49/80/524114980.db2.gz DXYFJLIDWRVMQF-WHJAWBAWSA-N 1 2 393.439 4.112 50 30 GIEALO Cc1cccc(C)c1NC(=[NH2+])Nc1nc(C(F)(F)F)cc(C(F)(F)F)n1 ZINC000055514543 524264206 /nfs/dbraw/zinc/26/42/06/524264206.db2.gz MNPZNLNMVOOULK-UHFFFAOYSA-N 1 2 377.292 4.189 50 30 GIEALO C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2 ZINC000020518174 526251408 /nfs/dbraw/zinc/25/14/08/526251408.db2.gz LWIRBGUTAVQGHG-GQFJFNLSSA-N 1 2 394.427 4.291 50 30 GIEALO C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2 ZINC000020518174 526251411 /nfs/dbraw/zinc/25/14/11/526251411.db2.gz LWIRBGUTAVQGHG-GQFJFNLSSA-N 1 2 394.427 4.291 50 30 GIEALO Cn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c2ccccc21 ZINC000020647870 527144794 /nfs/dbraw/zinc/14/47/94/527144794.db2.gz KEZUVMYJHOLRSK-LPYMAVHISA-N 1 2 388.467 4.486 50 30 GIEALO O=C(Nc1nnc(Cc2ccccc2)s1)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000048362471 527585083 /nfs/dbraw/zinc/58/50/83/527585083.db2.gz FYABOEHEDYRTHS-SFHVURJKSA-N 1 2 378.501 4.382 50 30 GIEALO O=C(Nc1nnc(Cc2ccccc2)s1)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000048362471 527585093 /nfs/dbraw/zinc/58/50/93/527585093.db2.gz FYABOEHEDYRTHS-SFHVURJKSA-N 1 2 378.501 4.382 50 30 GIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCc2ccccc2C1 ZINC000035400082 570350457 /nfs/dbraw/zinc/35/04/57/570350457.db2.gz CXHNELIFHSHXKI-HNNXBMFYSA-N 1 2 379.529 4.274 50 30 GIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCc2ccccc2C1 ZINC000035400082 570350458 /nfs/dbraw/zinc/35/04/58/570350458.db2.gz CXHNELIFHSHXKI-HNNXBMFYSA-N 1 2 379.529 4.274 50 30 GIEALO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@@H+](C)Cc2cccs2)c1C#N ZINC000012515366 570825115 /nfs/dbraw/zinc/82/51/15/570825115.db2.gz DGIYRPKSUPLLJJ-UHFFFAOYSA-N 1 2 396.491 4.237 50 30 GIEALO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@H+](C)Cc2cccs2)c1C#N ZINC000012515366 570825117 /nfs/dbraw/zinc/82/51/17/570825117.db2.gz DGIYRPKSUPLLJJ-UHFFFAOYSA-N 1 2 396.491 4.237 50 30 GIEALO C[C@H](c1nnc(Sc2ccc(C#N)cn2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012523548 570829502 /nfs/dbraw/zinc/82/95/02/570829502.db2.gz UBLFSBJDTMOCKZ-MRXNPFEDSA-N 1 2 390.516 4.232 50 30 GIEALO N#Cc1cccc(Oc2ccc(NC(=O)N3CCC(c4c[nH+]c[nH]4)CC3)cc2)c1 ZINC000252550165 570995056 /nfs/dbraw/zinc/99/50/56/570995056.db2.gz SDBPVUXVNZVVEK-UHFFFAOYSA-N 1 2 387.443 4.485 50 30 GIEALO N#Cc1cccc(Oc2ccc(NC(=O)N3CCC(c4c[nH]c[nH+]4)CC3)cc2)c1 ZINC000252550165 570995059 /nfs/dbraw/zinc/99/50/59/570995059.db2.gz SDBPVUXVNZVVEK-UHFFFAOYSA-N 1 2 387.443 4.485 50 30 GIEALO Cc1c(Cl)cccc1NC(NC(=O)c1ccccc1)=[NH+]Cc1ccncc1 ZINC000045939988 571001412 /nfs/dbraw/zinc/00/14/12/571001412.db2.gz QUYYJSTZURHSDB-UHFFFAOYSA-N 1 2 378.863 4.251 50 30 GIEALO CCC(=O)NC1=NN2C(=[NH+]C(c3ccc(Cl)cc3)=C[C@H]2c2ccccc2)N1 ZINC000002251039 209352159 /nfs/dbraw/zinc/35/21/59/209352159.db2.gz OWMDRGZQTYBAPP-KRWDZBQOSA-N 1 2 379.851 4.335 50 30 GIEALO CCCc1cc(N2CCN(c3cccc[nH+]3)CC2)n2c3ccccc3nc2c1C#N ZINC000100693063 136189219 /nfs/dbraw/zinc/18/92/19/136189219.db2.gz OYVVCLXEKYEZMM-UHFFFAOYSA-N 1 2 396.498 4.033 50 30 GIEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)CC1 ZINC000020504027 521021715 /nfs/dbraw/zinc/02/17/15/521021715.db2.gz WUVOOJNXHQTYTD-NDENLUEZSA-N 1 2 394.427 4.149 50 30 GIEALO C[C@@H]1C[C@@H](OC[C@H](S)CN2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022457106 525283870 /nfs/dbraw/zinc/28/38/70/525283870.db2.gz WLDZQMGFZFFYMS-CEMLEFRQSA-N 1 2 390.637 4.334 50 30 GIEALO CSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(F)cc1 ZINC000004331380 570575143 /nfs/dbraw/zinc/57/51/43/570575143.db2.gz LILMYBZXRRAFTE-AWEZNQCLSA-N 1 2 384.480 4.120 50 30 GIEALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3/C(C)=N/O)c2cc1OC ZINC000012362666 570646149 /nfs/dbraw/zinc/64/61/49/570646149.db2.gz PYOHLHVVJWGAPE-ZMOGYAJESA-N 1 2 396.443 4.058 50 30 biogenic,in-vitro GIEALO CCOc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)cc1 ZINC000004474206 570798530 /nfs/dbraw/zinc/79/85/30/570798530.db2.gz IAKDHSWLAAVEMT-GYHWCHFESA-N 1 2 377.488 4.242 50 30 GIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000014924244 209137302 /nfs/dbraw/zinc/13/73/02/209137302.db2.gz CFMKXUUFCOZBSA-CHWSQXEVSA-N 1 2 399.482 4.490 50 30 GIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000014924244 209137307 /nfs/dbraw/zinc/13/73/07/209137307.db2.gz CFMKXUUFCOZBSA-CHWSQXEVSA-N 1 2 399.482 4.490 50 30 GIEALO N#Cc1ccccc1-c1ccc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2ccccn2)o1 ZINC000067847301 211024727 /nfs/dbraw/zinc/02/47/27/211024727.db2.gz JZISHSRAWITLEW-QHCPKHFHSA-N 1 2 381.439 4.084 50 30 GIEALO C[C@@H](NC(=S)Nc1ccccc1Cl)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000025326841 570411052 /nfs/dbraw/zinc/41/10/52/570411052.db2.gz QSKSMRTWUDKMPO-BEFAXECRSA-N 1 2 389.952 4.500 50 30 GIEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(O)cc1 ZINC000004331409 570575271 /nfs/dbraw/zinc/57/52/71/570575271.db2.gz PQSJYLBARRUNCE-HNNXBMFYSA-N 1 2 396.516 4.077 50 30 GIEALO Cn1c(CCc2ccccc2NC(=O)c2ccc(C#N)cc2)[nH+]c2ccccc21 ZINC000033019784 570645743 /nfs/dbraw/zinc/64/57/43/570645743.db2.gz XQYHTHQFUCYMGV-UHFFFAOYSA-N 1 2 380.451 4.482 50 30 GIEALO O=C1c2ccc(O)c(C[NH+]3CCCCCC3)c2O/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000002438476 212146869 /nfs/dbraw/zinc/14/68/69/212146869.db2.gz LCSNCMJOWOOZTG-MOSHPQCFSA-N 1 2 394.427 4.293 50 30 GIEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)NC(C)C ZINC000006689759 518801482 /nfs/dbraw/zinc/80/14/82/518801482.db2.gz SHXYJKHKHVPCHN-UHFFFAOYSA-N 1 2 381.307 4.344 50 30 GIEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)c1 ZINC000016810035 525768769 /nfs/dbraw/zinc/76/87/69/525768769.db2.gz RRCYXZJIYIGMAU-OFNOZLENSA-N 1 2 379.456 4.249 50 30 GIEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)c1 ZINC000016810035 525768779 /nfs/dbraw/zinc/76/87/79/525768779.db2.gz RRCYXZJIYIGMAU-OFNOZLENSA-N 1 2 379.456 4.249 50 30 GIEALO [NH2+]=C(Nc1ccc(Oc2ccccc2)cc1)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000020503076 526812207 /nfs/dbraw/zinc/81/22/07/526812207.db2.gz OWHBZEQCMWHAAS-UHFFFAOYSA-N 1 2 397.438 4.288 50 30 GIEALO CCOc1ccc([NH+]=C(Nc2cccc(C#N)c2)n2sc(C)cc2=N)cc1 ZINC000020176232 570246076 /nfs/dbraw/zinc/24/60/76/570246076.db2.gz XZCOGNCOXONIHK-UHFFFAOYSA-N 1 2 377.473 4.256 50 30 GIEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccs1 ZINC000004331422 570575682 /nfs/dbraw/zinc/57/56/82/570575682.db2.gz CCPRYCJLAHIYDR-AWEZNQCLSA-N 1 2 386.546 4.433 50 30 GIEALO CN(C(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)C1(C#N)CCCCC1 ZINC000007359841 570833432 /nfs/dbraw/zinc/83/34/32/570833432.db2.gz NBACBTPKCRINGL-KRWDZBQOSA-N 1 2 382.533 4.118 50 30 GIEALO CN(C(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)C1(C#N)CCCCC1 ZINC000007359841 570833434 /nfs/dbraw/zinc/83/34/34/570833434.db2.gz NBACBTPKCRINGL-KRWDZBQOSA-N 1 2 382.533 4.118 50 30 GIEALO COc1ccc(-c2nn(-c3ccccc3F)cc2C[N@@H+]2CCC[C@H](C#N)C2)cc1 ZINC000072412469 570881915 /nfs/dbraw/zinc/88/19/15/570881915.db2.gz XOUBOKSKEGFSCK-QGZVFWFLSA-N 1 2 390.462 4.423 50 30 GIEALO COc1ccc(-c2nn(-c3ccccc3F)cc2C[N@H+]2CCC[C@H](C#N)C2)cc1 ZINC000072412469 570881917 /nfs/dbraw/zinc/88/19/17/570881917.db2.gz XOUBOKSKEGFSCK-QGZVFWFLSA-N 1 2 390.462 4.423 50 30 GIEALO CCc1ccc(NC(NC(=O)c2ccc(F)c(F)c2)=[NH+]Cc2ccncc2)cc1 ZINC000045940576 571001832 /nfs/dbraw/zinc/00/18/32/571001832.db2.gz MMHSQJUOFOKKRE-UHFFFAOYSA-N 1 2 394.425 4.130 50 30 GIEALO COc1ccccc1N1CC[NH+](CC#CCOc2cc(C)ccc2C(C)C)CC1 ZINC000020406319 524554790 /nfs/dbraw/zinc/55/47/90/524554790.db2.gz LSKLWQLYXDPQCH-UHFFFAOYSA-N 1 2 392.543 4.331 50 30 GIEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)O3)C1 ZINC000020533324 570265450 /nfs/dbraw/zinc/26/54/50/570265450.db2.gz OJSCKPWZPIBZSG-LPKQHDGYSA-N 1 2 394.427 4.149 50 30 GIEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)O3)C1 ZINC000020533324 570265453 /nfs/dbraw/zinc/26/54/53/570265453.db2.gz OJSCKPWZPIBZSG-LPKQHDGYSA-N 1 2 394.427 4.149 50 30 GIEALO Clc1ccccc1C[NH+]1CCN(N=Cc2ccccc2Br)CC1 ZINC000245238182 570434594 /nfs/dbraw/zinc/43/45/94/570434594.db2.gz FLTQNBFKEVWGHR-UHFFFAOYSA-N 1 2 392.728 4.254 50 30 GIEALO Cn1c(CCc2ccccc2)[nH+]c2cc(NC(=O)c3ccc(C#N)cc3)ccc21 ZINC000033020498 570646052 /nfs/dbraw/zinc/64/60/52/570646052.db2.gz VVZFKQHGNNPTHD-UHFFFAOYSA-N 1 2 380.451 4.482 50 30 GIEALO N#Cc1ccccc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000036446962 570711946 /nfs/dbraw/zinc/71/19/46/570711946.db2.gz SRRQKDVVKZMCFO-FQEVSTJZSA-N 1 2 379.510 4.267 50 30 GIEALO N#Cc1ccccc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000036446962 570711951 /nfs/dbraw/zinc/71/19/51/570711951.db2.gz SRRQKDVVKZMCFO-FQEVSTJZSA-N 1 2 379.510 4.267 50 30 GIEALO NC(=[NH+]OCc1c(Cl)ccc2cccnc21)c1ccnc(N2CCCCC2)c1 ZINC000058381625 570730192 /nfs/dbraw/zinc/73/01/92/570730192.db2.gz VHOGXMAAQQQFTO-UHFFFAOYSA-N 1 2 395.894 4.111 50 30 GIEALO CCCc1c/c(=[NH+]\c2ccc(NC(C)=O)cc2)n2c3ccccc3[nH]c2c1C#N ZINC000101498240 570825536 /nfs/dbraw/zinc/82/55/36/570825536.db2.gz ZUHCMVKOJJEDDC-XTCLZLMSSA-N 1 2 383.455 4.436 50 30 GIEALO CC[N@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc(Cl)s1 ZINC000008727745 221052214 /nfs/dbraw/zinc/05/22/14/221052214.db2.gz RWSULLKCWANCTK-UHFFFAOYSA-N 1 2 379.938 4.284 50 30 GIEALO CC[N@@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc(Cl)s1 ZINC000008727745 221052217 /nfs/dbraw/zinc/05/22/17/221052217.db2.gz RWSULLKCWANCTK-UHFFFAOYSA-N 1 2 379.938 4.284 50 30 GIEALO N#Cc1ccc(CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)c(F)c1 ZINC000013296623 221265533 /nfs/dbraw/zinc/26/55/33/221265533.db2.gz BHWHUQKLPSNZOV-UHFFFAOYSA-N 1 2 379.395 4.258 50 30 GIEALO C=CCOc1ccc(C[N@@H+](C)[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1 ZINC000057363111 519031127 /nfs/dbraw/zinc/03/11/27/519031127.db2.gz IYCCDZZPIKAZME-JOCHJYFZSA-N 1 2 391.471 4.360 50 30 GIEALO C=CCOc1ccc(C[N@H+](C)[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1 ZINC000057363111 519031134 /nfs/dbraw/zinc/03/11/34/519031134.db2.gz IYCCDZZPIKAZME-JOCHJYFZSA-N 1 2 391.471 4.360 50 30 GIEALO CCCCCCCOC(=O)C1=C(C)[NH+]=C2N=CNN2[C@@H]1c1ccccc1Cl ZINC000059513636 520059983 /nfs/dbraw/zinc/05/99/83/520059983.db2.gz UMNHMQWISXBKJB-GOSISDBHSA-N 1 2 388.899 4.387 50 30 GIEALO CCCCCCCOC(=O)C1=C(C)N=C2[NH+]=CNN2[C@@H]1c1ccccc1Cl ZINC000059513636 520059991 /nfs/dbraw/zinc/05/99/91/520059991.db2.gz UMNHMQWISXBKJB-GOSISDBHSA-N 1 2 388.899 4.387 50 30 GIEALO CCN1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=S)NC2CCCCC2)CC1 ZINC000022785088 521693164 /nfs/dbraw/zinc/69/31/64/521693164.db2.gz FHZWVYZVDJZMJA-VQIMIIECSA-N 1 2 394.654 4.023 50 30 GIEALO O=C1/C(=N\c2cccc(F)c2)c2ccccc2N1C[N@@H+]1CCc2ccccc2C1 ZINC000020058295 526950148 /nfs/dbraw/zinc/95/01/48/526950148.db2.gz MCMUOAIJBPDEJI-RWEWTDSWSA-N 1 2 385.442 4.309 50 30 GIEALO O=C1/C(=N\c2cccc(F)c2)c2ccccc2N1C[N@H+]1CCc2ccccc2C1 ZINC000020058295 526950157 /nfs/dbraw/zinc/95/01/57/526950157.db2.gz MCMUOAIJBPDEJI-RWEWTDSWSA-N 1 2 385.442 4.309 50 30 GIEALO Clc1ccccc1C[NH+]1CCN(/N=C/c2ccc(Br)cc2)CC1 ZINC000019790564 526986642 /nfs/dbraw/zinc/98/66/42/526986642.db2.gz HPMTZLYMZFAYAE-FYJGNVAPSA-N 1 2 392.728 4.254 50 30 GIEALO C=CCn1c(C[N@H+](C)C/C(C)=C/c2ccccc2)nnc1SC[C@H]1CCCO1 ZINC000012331248 570237064 /nfs/dbraw/zinc/23/70/64/570237064.db2.gz FEQAGQKCTNPSME-WORNYLJVSA-N 1 2 398.576 4.271 50 30 GIEALO C=CCn1c(C[N@@H+](C)C/C(C)=C/c2ccccc2)nnc1SC[C@H]1CCCO1 ZINC000012331248 570237066 /nfs/dbraw/zinc/23/70/66/570237066.db2.gz FEQAGQKCTNPSME-WORNYLJVSA-N 1 2 398.576 4.271 50 30 GIEALO C#Cc1cccc(NC(=O)c2cccc(OCc3cn4cc(C)ccc4[nH+]3)c2)c1 ZINC000023010255 570297703 /nfs/dbraw/zinc/29/77/03/570297703.db2.gz GHFWVRQBXXHDDR-UHFFFAOYSA-N 1 2 381.435 4.455 50 30 GIEALO Oc1ccc2ccccc2c1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000243893394 570432683 /nfs/dbraw/zinc/43/26/83/570432683.db2.gz AQTNIGVZOOKFSI-UHFFFAOYSA-N 1 2 379.891 4.351 50 30 GIEALO C#Cc1cccc(NC(=O)NC[C@@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1 ZINC000072280750 570464612 /nfs/dbraw/zinc/46/46/12/570464612.db2.gz AIXNKIITJVXFFQ-IBGZPJMESA-N 1 2 385.870 4.419 50 30 GIEALO CCN1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=S)NC2CCCCC2)CC1 ZINC000022785093 570547001 /nfs/dbraw/zinc/54/70/01/570547001.db2.gz FHZWVYZVDJZMJA-APWZRJJASA-N 1 2 394.654 4.023 50 30 GIEALO CN(CCCn1cc[nH+]c1)C(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 ZINC000124438847 823596868 /nfs/dbraw/zinc/59/68/68/823596868.db2.gz CKJMNRCOFZQSDS-UHFFFAOYSA-N 1 2 375.432 4.101 50 30 GIEALO C=CCOc1ccc(CNc2ccc[nH+]c2N2CCC(CO)CC2)cc1Cl ZINC000089894003 212150854 /nfs/dbraw/zinc/15/08/54/212150854.db2.gz KIYXMQSSPMMVPR-UHFFFAOYSA-N 1 2 387.911 4.121 50 30 GIEALO COc1cccc(/C=C2\C[NH+](CC3CC3)C/C(=C\c3cccc(OC)c3)C2=O)c1 ZINC000096314573 525765927 /nfs/dbraw/zinc/76/59/27/525765927.db2.gz JIIWCYKJWSVMRR-XHQRYOPUSA-N 1 2 389.495 4.466 50 30 GIEALO N#Cc1ccccc1-c1ccccc1C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023881101 570333747 /nfs/dbraw/zinc/33/37/47/570333747.db2.gz SCUKQJFONFOFOV-UHFFFAOYSA-N 1 2 387.508 4.245 50 30 GIEALO C[C@@H](c1ccccc1)[N@H+](C)Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 ZINC000023819906 570373139 /nfs/dbraw/zinc/37/31/39/570373139.db2.gz KZGBCPKQQDVPOO-HNNXBMFYSA-N 1 2 392.528 4.053 50 30 GIEALO C[C@@H](c1ccccc1)[N@@H+](C)Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 ZINC000023819906 570373143 /nfs/dbraw/zinc/37/31/43/570373143.db2.gz KZGBCPKQQDVPOO-HNNXBMFYSA-N 1 2 392.528 4.053 50 30 GIEALO Clc1ccccc1C[NH+]1CCN(N=Cc2ccc(Br)cc2)CC1 ZINC000238900010 570427585 /nfs/dbraw/zinc/42/75/85/570427585.db2.gz HPMTZLYMZFAYAE-UHFFFAOYSA-N 1 2 392.728 4.254 50 30 GIEALO Cc1ccc(Cl)cc1NC(NC(=O)c1ccccc1)=[NH+]Cc1ccncc1 ZINC000045939972 571001327 /nfs/dbraw/zinc/00/13/27/571001327.db2.gz DUMJOJRACAPVHD-UHFFFAOYSA-N 1 2 378.863 4.251 50 30 GIEALO CCCN1CCCc2cc(/C=[NH+]/NC(=S)Nc3cccc(OC)c3)ccc21 ZINC000003053135 817415442 /nfs/dbraw/zinc/41/54/42/817415442.db2.gz KUHNNIJCKYIENR-PXLXIMEGSA-N 1 2 382.533 4.178 50 30 GIEALO CCOC(=O)c1c(/N=C/c2cc(Cl)ccc2O)sc2c1CC[N@H+](C)C2 ZINC000001906494 212260017 /nfs/dbraw/zinc/26/00/17/212260017.db2.gz XDXZVVMHFFPCSH-AWQFTUOYSA-N 1 2 378.881 4.022 50 30 GIEALO CCOC(=O)c1c(/N=C/c2cc(Cl)ccc2O)sc2c1CC[N@@H+](C)C2 ZINC000001906494 212260019 /nfs/dbraw/zinc/26/00/19/212260019.db2.gz XDXZVVMHFFPCSH-AWQFTUOYSA-N 1 2 378.881 4.022 50 30 GIEALO N#Cc1ccccc1CSCCNc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000009513571 221083260 /nfs/dbraw/zinc/08/32/60/221083260.db2.gz SGLGJIRZCKBDSM-UHFFFAOYSA-N 1 2 386.484 4.032 50 30 GIEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)cc1OC ZINC000020759878 523421980 /nfs/dbraw/zinc/42/19/80/523421980.db2.gz XOSALYYWAMYXNF-BKUYFWCQSA-N 1 2 395.455 4.012 50 30 GIEALO COc1ccc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)cc1OC ZINC000033695679 523431998 /nfs/dbraw/zinc/43/19/98/523431998.db2.gz LPEUDECWYKGQSK-WMZJFQQLSA-N 1 2 382.485 4.314 50 30 GIEALO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2 ZINC000020518172 524114834 /nfs/dbraw/zinc/11/48/34/524114834.db2.gz LWIRBGUTAVQGHG-FAPYRAKZSA-N 1 2 394.427 4.291 50 30 GIEALO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2 ZINC000020518172 524114837 /nfs/dbraw/zinc/11/48/37/524114837.db2.gz LWIRBGUTAVQGHG-FAPYRAKZSA-N 1 2 394.427 4.291 50 30 GIEALO CCOc1ccc(NC(=[NH+]c2ccccc2OC)n2sc(C)cc2=N)cc1 ZINC000020176268 570246105 /nfs/dbraw/zinc/24/61/05/570246105.db2.gz RQPMPRYFFBFVJO-UHFFFAOYSA-N 1 2 382.489 4.393 50 30 GIEALO N#Cc1ccc(C[NH+]2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000022804437 570550428 /nfs/dbraw/zinc/55/04/28/570550428.db2.gz ULYBUZWEYSFJSM-UHFFFAOYSA-N 1 2 392.503 4.139 50 30 GIEALO CSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)cc1 ZINC000004331387 570575255 /nfs/dbraw/zinc/57/52/55/570575255.db2.gz FMSBVRVKRRKQKO-OAHLLOKOSA-N 1 2 380.517 4.290 50 30 GIEALO N#Cc1ccccc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000037210635 570848517 /nfs/dbraw/zinc/84/85/17/570848517.db2.gz SRRQKDVVKZMCFO-HXUWFJFHSA-N 1 2 379.510 4.267 50 30 GIEALO N#Cc1ccccc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000037210635 570848521 /nfs/dbraw/zinc/84/85/21/570848521.db2.gz SRRQKDVVKZMCFO-HXUWFJFHSA-N 1 2 379.510 4.267 50 30 GIEALO CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1c1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000027529801 820255962 /nfs/dbraw/zinc/25/59/62/820255962.db2.gz IQYFKTRBVWXFAX-SMDDNHRTSA-N 1 2 380.279 4.304 50 30 GIEALO CC(C)c1cc(N2CCN(c3cccc[nH+]3)CC2)n2c3ccccc3nc2c1C#N ZINC000001467929 212248020 /nfs/dbraw/zinc/24/80/20/212248020.db2.gz CVSORMLGCIIPHO-UHFFFAOYSA-N 1 2 396.498 4.204 50 30 GIEALO C=CCn1c(SCc2cn3cccc(C)c3[nH+]2)nc2cc(Cl)ccc2c1=O ZINC000008706983 212095673 /nfs/dbraw/zinc/09/56/73/212095673.db2.gz NZVHAAQJKNWYCD-UHFFFAOYSA-N 1 2 396.903 4.484 50 30 GIEALO Cc1cc(C2=CSC(=C3C=CC(=NC(=O)c4ccco4)C=C3)[NH2+]2)c(C)n1C ZINC000008987630 221067293 /nfs/dbraw/zinc/06/72/93/221067293.db2.gz BEZOOAWWUHNIBB-UHFFFAOYSA-N 1 2 377.469 4.489 50 30 GIEALO C=CC[N@H+](Cc1nc(-c2ccccc2)no1)Cc1ccc(OC)c(COC)c1 ZINC000055088678 518799619 /nfs/dbraw/zinc/79/96/19/518799619.db2.gz UOBLXQKRXVKKFZ-UHFFFAOYSA-N 1 2 379.460 4.080 50 30 GIEALO C=CC[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1ccc(OC)c(COC)c1 ZINC000055088678 518799622 /nfs/dbraw/zinc/79/96/22/518799622.db2.gz UOBLXQKRXVKKFZ-UHFFFAOYSA-N 1 2 379.460 4.080 50 30 GIEALO C=CCc1cc(C[N@H+](C)Cc2nc(-c3ccccn3)no2)ccc1OC(C)C ZINC000055107897 519129115 /nfs/dbraw/zinc/12/91/15/519129115.db2.gz GXOPGQTUZJTIQD-UHFFFAOYSA-N 1 2 378.476 4.279 50 30 GIEALO C=CCc1cc(C[N@@H+](C)Cc2nc(-c3ccccn3)no2)ccc1OC(C)C ZINC000055107897 519129122 /nfs/dbraw/zinc/12/91/22/519129122.db2.gz GXOPGQTUZJTIQD-UHFFFAOYSA-N 1 2 378.476 4.279 50 30 GIEALO CC1(C)CC(=O)C(C(=O)c2ccccc2)=C(NCCc2[nH]c3ccccc3[nH+]2)C1 ZINC000100168946 520253227 /nfs/dbraw/zinc/25/32/27/520253227.db2.gz LVGRICFONWQIIB-UHFFFAOYSA-N 1 2 387.483 4.221 50 30 GIEALO COc1ccc([C@H](C/N=C/c2c(O)ccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000006649124 525342731 /nfs/dbraw/zinc/34/27/31/525342731.db2.gz BXYHKQYJYRKYNT-AJPHYDNBSA-N 1 2 390.483 4.046 50 30 GIEALO Clc1ccc(C[NH+]2CCN(/N=C/c3ccc(Br)s3)CC2)cc1 ZINC000019791100 526945646 /nfs/dbraw/zinc/94/56/46/526945646.db2.gz VODDMAZZKKYCHC-YBFXNURJSA-N 1 2 398.757 4.316 50 30 GIEALO CCc1ccc(NC(NC(=O)c2ccc(C)c(C)c2)=[NH+]Cc2cccnc2)cc1 ZINC000015828107 570268101 /nfs/dbraw/zinc/26/81/01/570268101.db2.gz AUVQYCOOHNNUBR-UHFFFAOYSA-N 1 2 386.499 4.468 50 30 GIEALO N#CCSc1ccccc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1C1CC1 ZINC000025061535 570405087 /nfs/dbraw/zinc/40/50/87/570405087.db2.gz OYKZQLFYYWNCIO-FQEVSTJZSA-N 1 2 383.542 4.312 50 30 GIEALO N#CCSc1ccccc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1C1CC1 ZINC000025061535 570405089 /nfs/dbraw/zinc/40/50/89/570405089.db2.gz OYKZQLFYYWNCIO-FQEVSTJZSA-N 1 2 383.542 4.312 50 30 GIEALO C#Cc1cccc(NC(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1 ZINC000072280751 570464596 /nfs/dbraw/zinc/46/45/96/570464596.db2.gz AIXNKIITJVXFFQ-LJQANCHMSA-N 1 2 385.870 4.419 50 30 GIEALO N#Cc1c2c(sc1NC(=O)C[NH+]1CCC(Cc3ccccc3)CC1)CCC2 ZINC000006790153 570596198 /nfs/dbraw/zinc/59/61/98/570596198.db2.gz FMKWLENFRLIIMQ-UHFFFAOYSA-N 1 2 379.529 4.002 50 30 GIEALO N#Cc1c(NC(=O)CSc2[nH+]cc3ccccn32)sc2c1CCCCC2 ZINC000024982911 570642153 /nfs/dbraw/zinc/64/21/53/570642153.db2.gz AKJDBXAXRSSFTP-UHFFFAOYSA-N 1 2 382.514 4.267 50 30 GIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000084001865 570990217 /nfs/dbraw/zinc/99/02/17/570990217.db2.gz CFMKXUUFCOZBSA-STQMWFEESA-N 1 2 399.482 4.490 50 30 GIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000084001865 570990222 /nfs/dbraw/zinc/99/02/22/570990222.db2.gz CFMKXUUFCOZBSA-STQMWFEESA-N 1 2 399.482 4.490 50 30 GIEALO COC(=O)c1c(/N=C/c2cc(C(C)(C)C)ccc2O)sc2c1CC[N@H+](C)C2 ZINC000004150668 817506969 /nfs/dbraw/zinc/50/69/69/817506969.db2.gz XLFYPLODGOSRJR-SSDVNMTOSA-N 1 2 386.517 4.276 50 30 GIEALO COC(=O)c1c(/N=C/c2cc(C(C)(C)C)ccc2O)sc2c1CC[N@@H+](C)C2 ZINC000004150668 817506975 /nfs/dbraw/zinc/50/69/75/817506975.db2.gz XLFYPLODGOSRJR-SSDVNMTOSA-N 1 2 386.517 4.276 50 30 GIEALO O=C1C(=C2CCCCCCN2)C(NC2=[NH+]CCCCCC2)=NN1c1ccccc1 ZINC000008132317 818005347 /nfs/dbraw/zinc/00/53/47/818005347.db2.gz VHHAHIQTWYUHOP-VZCXRCSSSA-N 1 2 393.535 4.107 50 30 GIEALO Cc1cccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@@H+](C)C3)c1O ZINC000001260393 212232151 /nfs/dbraw/zinc/23/21/51/212232151.db2.gz LEMKIPKXZCLFDV-SSDVNMTOSA-N 1 2 386.517 4.456 50 30 GIEALO Cc1cccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@H+](C)C3)c1O ZINC000001260393 212232154 /nfs/dbraw/zinc/23/21/54/212232154.db2.gz LEMKIPKXZCLFDV-SSDVNMTOSA-N 1 2 386.517 4.456 50 30 GIEALO CC(=NNc1cc(C)[nH+]c(NCc2ccccc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000009334307 221077673 /nfs/dbraw/zinc/07/76/73/221077673.db2.gz WRKFUTGCRZAWRB-BUVRLJJBSA-N 1 2 376.420 4.141 50 30 GIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000020610670 520417815 /nfs/dbraw/zinc/41/78/15/520417815.db2.gz VFWOMNFDAGZHFY-BKUYFWCQSA-N 1 2 397.471 4.258 50 30 GIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000020610670 520417821 /nfs/dbraw/zinc/41/78/21/520417821.db2.gz VFWOMNFDAGZHFY-BKUYFWCQSA-N 1 2 397.471 4.258 50 30 GIEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)C1 ZINC000020517471 524092650 /nfs/dbraw/zinc/09/26/50/524092650.db2.gz OGQMNGYDIPOYFQ-GNKPEBMXSA-N 1 2 394.427 4.149 50 30 GIEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)C1 ZINC000020517471 524092657 /nfs/dbraw/zinc/09/26/57/524092657.db2.gz OGQMNGYDIPOYFQ-GNKPEBMXSA-N 1 2 394.427 4.149 50 30 GIEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)C1 ZINC000020517469 524229371 /nfs/dbraw/zinc/22/93/71/524229371.db2.gz OGQMNGYDIPOYFQ-LPKQHDGYSA-N 1 2 394.427 4.149 50 30 GIEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)C1 ZINC000020517469 524229378 /nfs/dbraw/zinc/22/93/78/524229378.db2.gz OGQMNGYDIPOYFQ-LPKQHDGYSA-N 1 2 394.427 4.149 50 30 GIEALO C[C@H](C(=O)NC1CCCC1)[NH+]1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000036395689 525918273 /nfs/dbraw/zinc/91/82/73/525918273.db2.gz SFOCNTZMIFRDEV-OAHLLOKOSA-N 1 2 383.458 4.111 50 30 GIEALO O[C@](CC#CC[NH+]1CCOCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000019911439 526319071 /nfs/dbraw/zinc/31/90/71/526319071.db2.gz XNMABSVCRIVMPQ-HHHXNRCGSA-N 1 2 397.518 4.315 50 30 GIEALO Cc1cc(Cl)ccc1NC(NC(=O)c1ccccc1)=[NH+]Cc1ccncc1 ZINC000045940017 571001298 /nfs/dbraw/zinc/00/12/98/571001298.db2.gz HMYSAWIJTSOIKX-UHFFFAOYSA-N 1 2 378.863 4.251 50 30 GIEALO CCC(=O)NC1=NN2C(=[NH+]C(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1 ZINC000009087489 221069815 /nfs/dbraw/zinc/06/98/15/221069815.db2.gz XOSANJAIWKZBHK-KRWDZBQOSA-N 1 2 397.841 4.474 50 30 GIEALO Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1[nH]cc[nH+]1)C1=C(CC(C)(C)CC1=O)N2 ZINC000018199798 221390622 /nfs/dbraw/zinc/39/06/22/221390622.db2.gz PLGDWBIBNVMHJK-FQEVSTJZSA-N 1 2 387.487 4.413 50 30 GIEALO Cc1ccc([C@H](CNc2oc(-c3cccs3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000027750031 221659774 /nfs/dbraw/zinc/65/97/74/221659774.db2.gz OEPLMPHQZDVBSL-SFHVURJKSA-N 1 2 394.500 4.069 50 30 GIEALO C=CC[N@H+](Cc1nc(-c2ccccc2)no1)Cc1ccc2c(C)cc(=O)oc2c1 ZINC000055327424 518799242 /nfs/dbraw/zinc/79/92/42/518799242.db2.gz SRVURGFYTXRQBN-UHFFFAOYSA-N 1 2 387.439 4.340 50 30 GIEALO C=CC[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1ccc2c(C)cc(=O)oc2c1 ZINC000055327424 518799251 /nfs/dbraw/zinc/79/92/51/518799251.db2.gz SRVURGFYTXRQBN-UHFFFAOYSA-N 1 2 387.439 4.340 50 30 GIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/C=C/c1ccccc1OC)O2 ZINC000020624823 520740517 /nfs/dbraw/zinc/74/05/17/520740517.db2.gz GHDMGQGMVRQTEG-IKLMVFQXSA-N 1 2 379.456 4.415 50 30 GIEALO CC[NH+]=C(Nc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000095108931 521508942 /nfs/dbraw/zinc/50/89/42/521508942.db2.gz WMGUSHNSEOUPDV-MRXNPFEDSA-N 1 2 387.892 4.002 50 30 GIEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020647764 521648197 /nfs/dbraw/zinc/64/81/97/521648197.db2.gz CBABSOFYVGGRAR-MTJSOVHGSA-N 1 2 395.455 4.359 50 30 GIEALO CN(C)/C=[NH+]/c1c(C#N)cc2nc3ccccc3c-2n1-c1ccc([N+](=O)[O-])cc1 ZINC000103637771 523969058 /nfs/dbraw/zinc/96/90/58/523969058.db2.gz LSPZLJPKJDLMRL-YDZHTSKRSA-N 1 2 384.399 4.132 50 30 GIEALO COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)c1 ZINC000020624779 524801469 /nfs/dbraw/zinc/80/14/69/524801469.db2.gz QYFOVFXFFOFGHW-BKUYFWCQSA-N 1 2 395.455 4.012 50 30 GIEALO O=[N+]([O-])c1cc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)ccc1Cl ZINC000019791115 527325301 /nfs/dbraw/zinc/32/53/01/527325301.db2.gz JDXQJIBNORCLCN-CIAFOILYSA-N 1 2 393.274 4.053 50 30 GIEALO CC1CCN(c2ccc(CNC(=O)Cc3cnccc3C(F)(F)F)c[nH+]2)CC1 ZINC000328592707 528265174 /nfs/dbraw/zinc/26/51/74/528265174.db2.gz GEXVIAHRZTYQGX-UHFFFAOYSA-N 1 2 392.425 4.431 50 30 GIEALO N#Cc1ccccc1-c1ccc(C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000012809759 570221846 /nfs/dbraw/zinc/22/18/46/570221846.db2.gz BPADVPPWFMMAPK-UHFFFAOYSA-N 1 2 387.508 4.245 50 30 GIEALO C=CCSc1ccccc1NC(=O)C[NH+]1CCC([C@@H](O)c2ccccc2)CC1 ZINC000032902735 570900594 /nfs/dbraw/zinc/90/05/94/570900594.db2.gz RJEWHSNDTXHRCV-QHCPKHFHSA-N 1 2 396.556 4.349 50 30 GIEALO C=CCOc1cccc(C(=O)N2CCC(c3[nH+]ccn3CC3CCC3)CC2)c1 ZINC000091779861 570984814 /nfs/dbraw/zinc/98/48/14/570984814.db2.gz LMRBVDLXZKLDSK-UHFFFAOYSA-N 1 2 379.504 4.268 50 30 GIEALO