smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(CN2C(=O)CN(C[N@@H+]3CC[C@]4(C3)OCc3ccccc34)C2=O)cc1 ZINC000769778511 1078552406 /nfs/dbraw/zinc/55/24/06/1078552406.db2.gz SKMLQOUCIJZHNZ-HSZRJFAPSA-N 1 2 402.454 2.411 20 30 HEEDLO N#Cc1ccc(CN2C(=O)CN(C[N@H+]3CC[C@]4(C3)OCc3ccccc34)C2=O)cc1 ZINC000769778511 1078552411 /nfs/dbraw/zinc/55/24/11/1078552411.db2.gz SKMLQOUCIJZHNZ-HSZRJFAPSA-N 1 2 402.454 2.411 20 30 HEEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C ZINC000769962945 1078655530 /nfs/dbraw/zinc/65/55/30/1078655530.db2.gz LUSFXMIKORSFEC-MRXNPFEDSA-N 1 2 409.552 2.396 20 30 HEEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C ZINC000769962945 1078655531 /nfs/dbraw/zinc/65/55/31/1078655531.db2.gz LUSFXMIKORSFEC-MRXNPFEDSA-N 1 2 409.552 2.396 20 30 HEEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC ZINC000769976177 1078671282 /nfs/dbraw/zinc/67/12/82/1078671282.db2.gz VEUZROKSMSOPTD-INIZCTEOSA-N 1 2 407.536 2.152 20 30 HEEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC ZINC000769976177 1078671288 /nfs/dbraw/zinc/67/12/88/1078671288.db2.gz VEUZROKSMSOPTD-INIZCTEOSA-N 1 2 407.536 2.152 20 30 HEEDLO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C[C@H]1C ZINC000766364064 1078925431 /nfs/dbraw/zinc/92/54/31/1078925431.db2.gz KLUBMGOOBZJPEW-YGEWYJIPSA-N 1 2 421.567 2.446 20 30 HEEDLO CC[N@H+]1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C[C@H]1C ZINC000766364064 1078925437 /nfs/dbraw/zinc/92/54/37/1078925437.db2.gz KLUBMGOOBZJPEW-YGEWYJIPSA-N 1 2 421.567 2.446 20 30 HEEDLO C=CCNc1ncc(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)s1 ZINC000771019121 1079105968 /nfs/dbraw/zinc/10/59/68/1079105968.db2.gz AJPGWULZYLRFRM-UHFFFAOYSA-N 1 2 401.536 2.302 20 30 HEEDLO CCCCOc1ccc(C=NOCC(=O)N2CC[NH+]([C@H]3CCOC3)CC2)cc1OC ZINC000771558818 1079385039 /nfs/dbraw/zinc/38/50/39/1079385039.db2.gz HBLOYKQYNPEVPO-IBGZPJMESA-N 1 2 419.522 2.158 20 30 HEEDLO CN1c2ccccc2N(C)C1=C1C(=[NH2+])N([C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1=O ZINC000740943400 1076309455 /nfs/dbraw/zinc/30/94/55/1076309455.db2.gz LAOXBMGIOSDZJE-UONOGXRCSA-N 1 2 402.520 2.002 20 30 HEEDLO CN1c2ccccc2N(C)C1=C1C(=[NH2+])N([C@H]2CCC[C@H](S(C)(=O)=O)C2)CC1=O ZINC000740943398 1076309468 /nfs/dbraw/zinc/30/94/68/1076309468.db2.gz LAOXBMGIOSDZJE-KBPBESRZSA-N 1 2 402.520 2.002 20 30 HEEDLO C#Cc1cccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CCC)c1 ZINC000741450221 1076532823 /nfs/dbraw/zinc/53/28/23/1076532823.db2.gz UXJORJWGNJYKHU-SFHVURJKSA-N 1 2 400.548 2.467 20 30 HEEDLO C#Cc1cccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CCC)c1 ZINC000741450221 1076532824 /nfs/dbraw/zinc/53/28/24/1076532824.db2.gz UXJORJWGNJYKHU-SFHVURJKSA-N 1 2 400.548 2.467 20 30 HEEDLO C[C@@H]1C[N@@H+](Cc2ccccc2NC(=O)CCNC(=O)C2N=CC=CC2=O)C[C@H](C)O1 ZINC000742245228 1076805402 /nfs/dbraw/zinc/80/54/02/1076805402.db2.gz FYUBFJWIMBDQPC-COOONAJRSA-N 1 2 412.490 2.151 20 30 HEEDLO C[C@@H]1C[N@H+](Cc2ccccc2NC(=O)CCNC(=O)C2N=CC=CC2=O)C[C@H](C)O1 ZINC000742245228 1076805403 /nfs/dbraw/zinc/80/54/03/1076805403.db2.gz FYUBFJWIMBDQPC-COOONAJRSA-N 1 2 412.490 2.151 20 30 HEEDLO C[C@@H](CC(=O)Nc1ccc(-n2cc[nH+]c2)cc1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742517496 1076847053 /nfs/dbraw/zinc/84/70/53/1076847053.db2.gz MZZFUDRIRXTVBH-AWEZNQCLSA-N 1 2 409.471 2.328 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccccc2C(F)(F)F)NC1=O ZINC000743277159 1077015638 /nfs/dbraw/zinc/01/56/38/1077015638.db2.gz JXPNSCPQFGFXMH-ZDUSSCGKSA-N 1 2 402.442 2.383 20 30 HEEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCC[N@@H+]1CCc2sccc2C1 ZINC000743897411 1077209397 /nfs/dbraw/zinc/20/93/97/1077209397.db2.gz PREPNYUDADAAPW-UHFFFAOYSA-N 1 2 401.463 2.012 20 30 HEEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCC[N@H+]1CCc2sccc2C1 ZINC000743897411 1077209411 /nfs/dbraw/zinc/20/94/11/1077209411.db2.gz PREPNYUDADAAPW-UHFFFAOYSA-N 1 2 401.463 2.012 20 30 HEEDLO CN(C)c1ccc([NH+]2CCC(NC(=O)C(=O)Nc3cccc(OCC#N)c3)CC2)cc1 ZINC000743945460 1077239701 /nfs/dbraw/zinc/23/97/01/1077239701.db2.gz YAVSBDTWNRRTIT-UHFFFAOYSA-N 1 2 421.501 2.379 20 30 HEEDLO Cn1cc[nH+]c1C[C@H](NC(=O)C(=O)Nc1cccc(OCC#N)c1)c1ccccc1 ZINC000743987473 1077280772 /nfs/dbraw/zinc/28/07/72/1077280772.db2.gz ZKNVEAJPESKOKP-IBGZPJMESA-N 1 2 403.442 2.361 20 30 HEEDLO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000768324466 1080485747 /nfs/dbraw/zinc/48/57/47/1080485747.db2.gz RLUIKYWOBPVHTD-KRWDZBQOSA-N 1 2 417.535 2.029 20 30 HEEDLO CN(CC[N@H+](C)CN1CC(=O)N(Cc2ccc(C#N)cc2)C1=O)C(=O)OC(C)(C)C ZINC000768461105 1080582259 /nfs/dbraw/zinc/58/22/59/1080582259.db2.gz QVWNZJLLAGNANG-UHFFFAOYSA-N 1 2 415.494 2.079 20 30 HEEDLO CN(CC[N@@H+](C)CN1CC(=O)N(Cc2ccc(C#N)cc2)C1=O)C(=O)OC(C)(C)C ZINC000768461105 1080582265 /nfs/dbraw/zinc/58/22/65/1080582265.db2.gz QVWNZJLLAGNANG-UHFFFAOYSA-N 1 2 415.494 2.079 20 30 HEEDLO COCCN1CC[N@H+](C)C2(CCN(c3ncccc3C#C[Si](C)(C)C)CC2)C1=O ZINC001164640077 719277080 /nfs/dbraw/zinc/27/70/80/719277080.db2.gz NMDSOFXFFUCTNG-UHFFFAOYSA-N 1 2 414.626 2.070 20 30 HEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3ncccc3C#C[Si](C)(C)C)CC2)C1=O ZINC001164640077 719277082 /nfs/dbraw/zinc/27/70/82/719277082.db2.gz NMDSOFXFFUCTNG-UHFFFAOYSA-N 1 2 414.626 2.070 20 30 HEEDLO COCCN1CC[N@H+](C)C2(CCN(c3cc(C#C[Si](C)(C)C)ccn3)CC2)C1=O ZINC001164644283 719283851 /nfs/dbraw/zinc/28/38/51/719283851.db2.gz GWHOEXDAVDZSQZ-UHFFFAOYSA-N 1 2 414.626 2.070 20 30 HEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3cc(C#C[Si](C)(C)C)ccn3)CC2)C1=O ZINC001164644283 719283855 /nfs/dbraw/zinc/28/38/55/719283855.db2.gz GWHOEXDAVDZSQZ-UHFFFAOYSA-N 1 2 414.626 2.070 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc(F)cc4C#N)CC3)C2=O)cs1 ZINC001164825736 720360978 /nfs/dbraw/zinc/36/09/78/720360978.db2.gz UKRDOCYQTOAZAY-UHFFFAOYSA-N 1 2 414.510 2.171 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc(F)cc4C#N)CC3)C2=O)cs1 ZINC001164825736 720360987 /nfs/dbraw/zinc/36/09/87/720360987.db2.gz UKRDOCYQTOAZAY-UHFFFAOYSA-N 1 2 414.510 2.171 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(C)c(C#N)cn4)CC3)C2=O)cs1 ZINC001164824827 720367127 /nfs/dbraw/zinc/36/71/27/720367127.db2.gz NLOHYQHAQWEOBU-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(C)c(C#N)cn4)CC3)C2=O)cs1 ZINC001164824827 720367132 /nfs/dbraw/zinc/36/71/32/720367132.db2.gz NLOHYQHAQWEOBU-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO N#Cc1cc2c(nc1N1CCC3(CC1)C(=O)NCC[N@@H+]3Cc1ccccc1)CCC2 ZINC001164947528 721978272 /nfs/dbraw/zinc/97/82/72/721978272.db2.gz PIMYRIFGJHAOKN-UHFFFAOYSA-N 1 2 401.514 2.413 20 30 HEEDLO N#Cc1cc2c(nc1N1CCC3(CC1)C(=O)NCC[N@H+]3Cc1ccccc1)CCC2 ZINC001164947528 721978274 /nfs/dbraw/zinc/97/82/74/721978274.db2.gz PIMYRIFGJHAOKN-UHFFFAOYSA-N 1 2 401.514 2.413 20 30 HEEDLO CC[C@H](C#N)Oc1cc(CNC(=O)N2CCC[C@@H]2C[NH+]2CCOCC2)ccc1OC ZINC000745818578 1078659877 /nfs/dbraw/zinc/65/98/77/1078659877.db2.gz BFHOHTNLIPERIL-RTBURBONSA-N 1 2 416.522 2.382 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)CCCc2cccc(C(F)(F)F)c2)CC1 ZINC000771321640 1079286051 /nfs/dbraw/zinc/28/60/51/1079286051.db2.gz OOXDIDXWFSBYRL-UHFFFAOYSA-N 1 2 409.452 2.312 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CCCc2cccc(C(F)(F)F)c2)CC1 ZINC000771321640 1079286059 /nfs/dbraw/zinc/28/60/59/1079286059.db2.gz OOXDIDXWFSBYRL-UHFFFAOYSA-N 1 2 409.452 2.312 20 30 HEEDLO CCn1cc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2C[C@H](C)C(C)C)cn1 ZINC000739403129 1076057581 /nfs/dbraw/zinc/05/75/81/1076057581.db2.gz URWCJIJZDXETNU-DOTOQJQBSA-N 1 2 422.599 2.195 20 30 HEEDLO CCn1cc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2C[C@H](C)C(C)C)cn1 ZINC000739403129 1076057592 /nfs/dbraw/zinc/05/75/92/1076057592.db2.gz URWCJIJZDXETNU-DOTOQJQBSA-N 1 2 422.599 2.195 20 30 HEEDLO CN1c2ccccc2N(C)C1=C1C(=[NH2+])N([C@@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1=O ZINC000740943401 1076309523 /nfs/dbraw/zinc/30/95/23/1076309523.db2.gz LAOXBMGIOSDZJE-ZIAGYGMSSA-N 1 2 402.520 2.002 20 30 HEEDLO N#CCN(C(=O)COC(=O)C[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000741349581 1076491216 /nfs/dbraw/zinc/49/12/16/1076491216.db2.gz AWZACEOHYFXTFW-OAQYLSRUSA-N 1 2 407.470 2.377 20 30 HEEDLO N#CCN(C(=O)COC(=O)C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000741349581 1076491219 /nfs/dbraw/zinc/49/12/19/1076491219.db2.gz AWZACEOHYFXTFW-OAQYLSRUSA-N 1 2 407.470 2.377 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cc(C3CC3)nc3ccc(F)cc32)CC1 ZINC000742641260 1076860493 /nfs/dbraw/zinc/86/04/93/1076860493.db2.gz DUUPVSBCACTEBN-UHFFFAOYSA-N 1 2 408.477 2.149 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cc(C3CC3)nc3ccc(F)cc32)CC1 ZINC000742641260 1076860498 /nfs/dbraw/zinc/86/04/98/1076860498.db2.gz DUUPVSBCACTEBN-UHFFFAOYSA-N 1 2 408.477 2.149 20 30 HEEDLO CC[C@@H](C#N)Oc1cccc(CNC(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)c1 ZINC000743169540 1076986110 /nfs/dbraw/zinc/98/61/10/1076986110.db2.gz WBIXJCPECWEDMK-SFHVURJKSA-N 1 2 412.494 2.218 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2cccc(C(F)(F)F)c2)NC1=O ZINC000743277837 1077015665 /nfs/dbraw/zinc/01/56/65/1077015665.db2.gz WCBJWHPDRRYXTL-CYBMUJFWSA-N 1 2 402.442 2.383 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2cccc(Br)c2)NC1=O ZINC000743277164 1077015773 /nfs/dbraw/zinc/01/57/73/1077015773.db2.gz KDKCPJIZRQPFGF-ZDUSSCGKSA-N 1 2 413.341 2.126 20 30 HEEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000743888138 1077181318 /nfs/dbraw/zinc/18/13/18/1077181318.db2.gz WWQOYUISBKZPHY-UHFFFAOYSA-N 1 2 409.461 2.429 20 30 HEEDLO N#Cc1nc(Cl)ccc1C(F)(F)N1CCCn2nnc(Cn3cc[nH+]c3)c2C1 ZINC001164828699 720398197 /nfs/dbraw/zinc/39/81/97/720398197.db2.gz KMLATHGRTPMJID-UHFFFAOYSA-N 1 2 404.812 2.398 20 30 HEEDLO CN(C)c1nc(CO[NH+]=C(N)c2ccc(CNC(=O)OC(C)(C)C)cc2)ns1 ZINC000769842771 1078604323 /nfs/dbraw/zinc/60/43/23/1078604323.db2.gz ROQXVNGEQOLFRV-UHFFFAOYSA-N 1 2 406.512 2.466 20 30 HEEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1ccc(OCC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000769961702 1078653495 /nfs/dbraw/zinc/65/34/95/1078653495.db2.gz STBJFSTZWRFICB-INIZCTEOSA-N 1 2 407.536 2.152 20 30 HEEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1ccc(OCC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000769961702 1078653499 /nfs/dbraw/zinc/65/34/99/1078653499.db2.gz STBJFSTZWRFICB-INIZCTEOSA-N 1 2 407.536 2.152 20 30 HEEDLO C=CCNS(=O)(=O)c1cc(C(=O)N2CCC([N@H+](C)CC(F)F)CC2)ccc1F ZINC000746324794 1078859412 /nfs/dbraw/zinc/85/94/12/1078859412.db2.gz ROBSKPLWXGVVCC-UHFFFAOYSA-N 1 2 419.469 2.092 20 30 HEEDLO C=CCNS(=O)(=O)c1cc(C(=O)N2CCC([N@@H+](C)CC(F)F)CC2)ccc1F ZINC000746324794 1078859415 /nfs/dbraw/zinc/85/94/15/1078859415.db2.gz ROBSKPLWXGVVCC-UHFFFAOYSA-N 1 2 419.469 2.092 20 30 HEEDLO Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1 ZINC000770797331 1079021193 /nfs/dbraw/zinc/02/11/93/1079021193.db2.gz YDLPEEWKMDZCPR-BZUAXINKSA-N 1 2 402.499 2.068 20 30 HEEDLO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1sccc1S(=O)(=O)Nc1cnn(C)c1 ZINC000770803436 1079024552 /nfs/dbraw/zinc/02/45/52/1079024552.db2.gz LJBBXMUHAQUOKN-CQSZACIVSA-N 1 2 424.548 2.173 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H](C)Cc2cccc(C(F)(F)F)c2)CC1 ZINC000737842135 1075936341 /nfs/dbraw/zinc/93/63/41/1075936341.db2.gz KOODHWKQQLWMEP-MRXNPFEDSA-N 1 2 409.452 2.168 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](C)Cc2cccc(C(F)(F)F)c2)CC1 ZINC000737842135 1075936347 /nfs/dbraw/zinc/93/63/47/1075936347.db2.gz KOODHWKQQLWMEP-MRXNPFEDSA-N 1 2 409.452 2.168 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2cccc(Br)c2)NC1=O ZINC000743277163 1077015726 /nfs/dbraw/zinc/01/57/26/1077015726.db2.gz KDKCPJIZRQPFGF-CYBMUJFWSA-N 1 2 413.341 2.126 20 30 HEEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000743896064 1077208244 /nfs/dbraw/zinc/20/82/44/1077208244.db2.gz BKYJVXQOBJZWIV-UHFFFAOYSA-N 1 2 410.380 2.417 20 30 HEEDLO C[N@H+](CC(=O)OCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CCSC1 ZINC000767112546 1079666513 /nfs/dbraw/zinc/66/65/13/1079666513.db2.gz QZNSRYWKCHDQIU-INIZCTEOSA-N 1 2 414.449 2.154 20 30 HEEDLO C[N@@H+](CC(=O)OCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CCSC1 ZINC000767112546 1079666522 /nfs/dbraw/zinc/66/65/22/1079666522.db2.gz QZNSRYWKCHDQIU-INIZCTEOSA-N 1 2 414.449 2.154 20 30 HEEDLO N#Cc1ccc(-c2nnc(C[NH+]3CCC(Oc4ccnc(C(N)=O)c4)CC3)o2)cc1 ZINC000772328623 1079822987 /nfs/dbraw/zinc/82/29/87/1079822987.db2.gz LYPXKWGRFOEENJ-UHFFFAOYSA-N 1 2 404.430 2.146 20 30 HEEDLO Cc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)cc1F ZINC000767738567 1080059512 /nfs/dbraw/zinc/05/95/12/1080059512.db2.gz YASKGHMRRZBNEK-MRXNPFEDSA-N 1 2 412.506 2.493 20 30 HEEDLO Cc1ccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)cc1F ZINC000767738567 1080059525 /nfs/dbraw/zinc/05/95/25/1080059525.db2.gz YASKGHMRRZBNEK-MRXNPFEDSA-N 1 2 412.506 2.493 20 30 HEEDLO Cc1ccc(F)c(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767732960 1080068574 /nfs/dbraw/zinc/06/85/74/1080068574.db2.gz LCEGCIYGHSASPM-MRXNPFEDSA-N 1 2 412.506 2.493 20 30 HEEDLO Cc1ccc(F)c(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767732960 1080068583 /nfs/dbraw/zinc/06/85/83/1080068583.db2.gz LCEGCIYGHSASPM-MRXNPFEDSA-N 1 2 412.506 2.493 20 30 HEEDLO N#Cc1ccc(C[N@H+]2CCCN(S(=O)(=O)c3csc([N+](=O)[O-])c3)CC2)cc1 ZINC000768803935 1080781355 /nfs/dbraw/zinc/78/13/55/1080781355.db2.gz RTGBTQKYPKDADO-UHFFFAOYSA-N 1 2 406.489 2.425 20 30 HEEDLO N#Cc1ccc(C[N@@H+]2CCCN(S(=O)(=O)c3csc([N+](=O)[O-])c3)CC2)cc1 ZINC000768803935 1080781364 /nfs/dbraw/zinc/78/13/64/1080781364.db2.gz RTGBTQKYPKDADO-UHFFFAOYSA-N 1 2 406.489 2.425 20 30 HEEDLO C=CCS(=O)(=O)CCNC(=O)NC[C@H](c1cccc(C(F)(F)F)c1)[NH+](C)C ZINC000769519784 1081106495 /nfs/dbraw/zinc/10/64/95/1081106495.db2.gz OWVQXIFAHVSYPZ-OAHLLOKOSA-N 1 2 407.458 2.208 20 30 HEEDLO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C[C@@H]1C ZINC000766364066 1078925530 /nfs/dbraw/zinc/92/55/30/1078925530.db2.gz KLUBMGOOBZJPEW-YJTAGZIMSA-N 1 2 421.567 2.446 20 30 HEEDLO CC[N@H+]1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C[C@@H]1C ZINC000766364066 1078925536 /nfs/dbraw/zinc/92/55/36/1078925536.db2.gz KLUBMGOOBZJPEW-YJTAGZIMSA-N 1 2 421.567 2.446 20 30 HEEDLO C[C@H](CN1CCOCC1)[N@@H+](Cc1ccccc1)Cn1cc2c(c(C#N)c1=O)CCC2 ZINC000766619392 1079204755 /nfs/dbraw/zinc/20/47/55/1079204755.db2.gz LBPVMJRJMRNWKL-LJQANCHMSA-N 1 2 406.530 2.389 20 30 HEEDLO C[C@H](CN1CCOCC1)[N@H+](Cc1ccccc1)Cn1cc2c(c(C#N)c1=O)CCC2 ZINC000766619392 1079204762 /nfs/dbraw/zinc/20/47/62/1079204762.db2.gz LBPVMJRJMRNWKL-LJQANCHMSA-N 1 2 406.530 2.389 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc3ccccc3c1)C2 ZINC001109859149 1079304679 /nfs/dbraw/zinc/30/46/79/1079304679.db2.gz LWBZYIJMBZJZJT-LILXYRQWSA-N 1 2 401.510 2.414 20 30 HEEDLO C#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc3ccccc3c1)C2 ZINC001109859149 1079304687 /nfs/dbraw/zinc/30/46/87/1079304687.db2.gz LWBZYIJMBZJZJT-LILXYRQWSA-N 1 2 401.510 2.414 20 30 HEEDLO CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cc(-n3cc[nH+]c3)ccn2)c1 ZINC000771472963 1079350834 /nfs/dbraw/zinc/35/08/34/1079350834.db2.gz LTSNGCGDCWCPPH-LYBHJNIJSA-N 1 2 424.486 2.332 20 30 HEEDLO COc1cc(C#N)ccc1NC(=O)N1CC[N@H+](C)C[C@H]1CNC(=O)OC(C)(C)C ZINC000766249661 1076148107 /nfs/dbraw/zinc/14/81/07/1076148107.db2.gz KJAGCMGGSJJUQT-OAHLLOKOSA-N 1 2 403.483 2.239 20 30 HEEDLO COc1cc(C#N)ccc1NC(=O)N1CC[N@@H+](C)C[C@H]1CNC(=O)OC(C)(C)C ZINC000766249661 1076148111 /nfs/dbraw/zinc/14/81/11/1076148111.db2.gz KJAGCMGGSJJUQT-OAHLLOKOSA-N 1 2 403.483 2.239 20 30 HEEDLO CCCCCCCC[NH+]1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 ZINC000740873721 1076277284 /nfs/dbraw/zinc/27/72/84/1076277284.db2.gz YDBHMRLYQVJKMB-UHFFFAOYSA-N 1 2 417.597 2.001 20 30 HEEDLO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000741358099 1076482961 /nfs/dbraw/zinc/48/29/61/1076482961.db2.gz XJEXFOSCDMKVIM-LRXVAGHRSA-N 1 2 401.507 2.264 20 30 HEEDLO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000741358099 1076482966 /nfs/dbraw/zinc/48/29/66/1076482966.db2.gz XJEXFOSCDMKVIM-LRXVAGHRSA-N 1 2 401.507 2.264 20 30 HEEDLO C[C@H](CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742590693 1076853841 /nfs/dbraw/zinc/85/38/41/1076853841.db2.gz SWRWTUFNOAIXCJ-OAHLLOKOSA-N 1 2 423.498 2.006 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)/C=C(\C)c2cccc(C(F)(F)F)c2)CC1 ZINC000742643306 1076860634 /nfs/dbraw/zinc/86/06/34/1076860634.db2.gz XYDSDXGJOYAGRT-DTQAZKPQSA-N 1 2 407.436 2.392 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)/C=C(\C)c2cccc(C(F)(F)F)c2)CC1 ZINC000742643306 1076860637 /nfs/dbraw/zinc/86/06/37/1076860637.db2.gz XYDSDXGJOYAGRT-DTQAZKPQSA-N 1 2 407.436 2.392 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccc(C(F)(F)F)cc2)NC1=O ZINC000743277123 1077015361 /nfs/dbraw/zinc/01/53/61/1077015361.db2.gz ISPGAUBIJLOHIG-CYBMUJFWSA-N 1 2 402.442 2.383 20 30 HEEDLO C#CC[NH+]1CCC(C(=O)OCC(=O)c2ccc(I)cc2)CC1 ZINC000772123419 1079718657 /nfs/dbraw/zinc/71/86/57/1079718657.db2.gz RDRZNLRIZRTZCF-UHFFFAOYSA-N 1 2 411.239 2.362 20 30 HEEDLO CCCCCCCCn1nc(C)c(S(=O)(=O)NC[C@H]2C[N@H+](C)CCN2C)c1C ZINC000772663254 1080006186 /nfs/dbraw/zinc/00/61/86/1080006186.db2.gz DTOQBRVYBQKUAS-IBGZPJMESA-N 1 2 413.632 2.385 20 30 HEEDLO CCCCCCCCn1nc(C)c(S(=O)(=O)NC[C@H]2C[N@@H+](C)CCN2C)c1C ZINC000772663254 1080006193 /nfs/dbraw/zinc/00/61/93/1080006193.db2.gz DTOQBRVYBQKUAS-IBGZPJMESA-N 1 2 413.632 2.385 20 30 HEEDLO C#Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767734619 1080069868 /nfs/dbraw/zinc/06/98/68/1080069868.db2.gz MPBHXKJSYNTBDB-KRWDZBQOSA-N 1 2 404.511 2.027 20 30 HEEDLO C#Cc1cccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767734619 1080069876 /nfs/dbraw/zinc/06/98/76/1080069876.db2.gz MPBHXKJSYNTBDB-KRWDZBQOSA-N 1 2 404.511 2.027 20 30 HEEDLO C=CCNC(=O)CN1CC[NH+](Cc2cccc3c2N(C(=O)OC(C)(C)C)CC3)CC1 ZINC000768216211 1080420501 /nfs/dbraw/zinc/42/05/01/1080420501.db2.gz RBBGIOYFDDTMAI-UHFFFAOYSA-N 1 2 414.550 2.404 20 30 HEEDLO CN(CCCn1cc[nH+]c1)C(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000768325258 1080487210 /nfs/dbraw/zinc/48/72/10/1080487210.db2.gz VNUKWRFQNODYRZ-UHFFFAOYSA-N 1 2 417.535 2.031 20 30 HEEDLO C#CCOc1ccc(NC(=O)N2CC[N@@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000769234627 1081011332 /nfs/dbraw/zinc/01/13/32/1081011332.db2.gz GZZLCMVBRIOIDC-KRWDZBQOSA-N 1 2 402.495 2.371 20 30 HEEDLO C#CCOc1ccc(NC(=O)N2CC[N@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000769234627 1081011342 /nfs/dbraw/zinc/01/13/42/1081011342.db2.gz GZZLCMVBRIOIDC-KRWDZBQOSA-N 1 2 402.495 2.371 20 30 HEEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccncc2)ccc1C#N ZINC001164707397 719866911 /nfs/dbraw/zinc/86/69/11/719866911.db2.gz SAZUESVJQACFLB-WMZHIEFXSA-N 1 2 421.501 2.248 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(CC#N)ccn4)CC3)C2=O)cs1 ZINC001164820734 720374512 /nfs/dbraw/zinc/37/45/12/720374512.db2.gz SAEJDEJXBDRTFZ-UHFFFAOYSA-N 1 2 410.547 2.226 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(CC#N)ccn4)CC3)C2=O)cs1 ZINC001164820734 720374522 /nfs/dbraw/zinc/37/45/22/720374522.db2.gz SAEJDEJXBDRTFZ-UHFFFAOYSA-N 1 2 410.547 2.226 20 30 HEEDLO N#Cc1c(Cl)nccc1C(F)(F)N1CCCn2nnc(Cn3cc[nH+]c3)c2C1 ZINC001164826075 720396724 /nfs/dbraw/zinc/39/67/24/720396724.db2.gz BEXGLGSOVYRHRF-UHFFFAOYSA-N 1 2 404.812 2.398 20 30 HEEDLO CC(C)c1ccc(C#N)c(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)n1 ZINC001164825279 720434843 /nfs/dbraw/zinc/43/48/43/720434843.db2.gz QYSIFRIUJRBQJA-LJQANCHMSA-N 1 2 424.549 2.263 20 30 HEEDLO CC(C)(C)[N@H+](CCS(C)(=O)=O)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000770215086 1078790312 /nfs/dbraw/zinc/79/03/12/1078790312.db2.gz AGVCDIJBXHQHKA-HNNXBMFYSA-N 1 2 400.504 2.369 20 30 HEEDLO CC(C)(C)[N@@H+](CCS(C)(=O)=O)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000770215086 1078790322 /nfs/dbraw/zinc/79/03/22/1078790322.db2.gz AGVCDIJBXHQHKA-HNNXBMFYSA-N 1 2 400.504 2.369 20 30 HEEDLO N#Cc1ccc(OCCOC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000766361626 1078924122 /nfs/dbraw/zinc/92/41/22/1078924122.db2.gz NDFANQRZGCVCPS-UHFFFAOYSA-N 1 2 408.458 2.004 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 ZINC000771321584 1079286255 /nfs/dbraw/zinc/28/62/55/1079286255.db2.gz NQQAQXXAFHVPNH-UHFFFAOYSA-N 1 2 401.816 2.256 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 ZINC000771321584 1079286258 /nfs/dbraw/zinc/28/62/58/1079286258.db2.gz NQQAQXXAFHVPNH-UHFFFAOYSA-N 1 2 401.816 2.256 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cccc(Nc3ccc(C#N)cc3)c2)CC1 ZINC000737842653 1075936367 /nfs/dbraw/zinc/93/63/67/1075936367.db2.gz NVLIJIRJLYEBTI-UHFFFAOYSA-N 1 2 415.497 2.199 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cccc(Nc3ccc(C#N)cc3)c2)CC1 ZINC000737842653 1075936370 /nfs/dbraw/zinc/93/63/70/1075936370.db2.gz NVLIJIRJLYEBTI-UHFFFAOYSA-N 1 2 415.497 2.199 20 30 HEEDLO N#Cc1ccc(N2C(=O)C[C@@H]([N@@H+]3CCc4c(cccc4N4CCOC4=O)C3)C2=O)cc1 ZINC000742265497 1076811115 /nfs/dbraw/zinc/81/11/15/1076811115.db2.gz MERSGLLMNWKHJB-HXUWFJFHSA-N 1 2 416.437 2.205 20 30 HEEDLO N#Cc1ccc(N2C(=O)C[C@@H]([N@H+]3CCc4c(cccc4N4CCOC4=O)C3)C2=O)cc1 ZINC000742265497 1076811117 /nfs/dbraw/zinc/81/11/17/1076811117.db2.gz MERSGLLMNWKHJB-HXUWFJFHSA-N 1 2 416.437 2.205 20 30 HEEDLO COc1ccc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1C#N ZINC000743281594 1077016253 /nfs/dbraw/zinc/01/62/53/1077016253.db2.gz CUTIJKFBJPAAAC-ATVHPVEESA-N 1 2 403.529 2.490 20 30 HEEDLO C#CCC(C)(C)C(=O)OCC(=O)N1CC[NH+](Cc2cc(OC)c(OC)cc2C)CC1 ZINC000767653089 1080022661 /nfs/dbraw/zinc/02/26/61/1080022661.db2.gz PWHJOVMHXDGNRE-UHFFFAOYSA-N 1 2 416.518 2.249 20 30 HEEDLO C#CCOc1ccc(C[N@H+]2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 ZINC000768215736 1080417950 /nfs/dbraw/zinc/41/79/50/1080417950.db2.gz LJOLAFXUVXCEOU-UHFFFAOYSA-N 1 2 403.504 2.200 20 30 HEEDLO C#CCOc1ccc(C[N@@H+]2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 ZINC000768215736 1080417963 /nfs/dbraw/zinc/41/79/63/1080417963.db2.gz LJOLAFXUVXCEOU-UHFFFAOYSA-N 1 2 403.504 2.200 20 30 HEEDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)CCc2ccsc2)CC3)CC1 ZINC000328604427 569417395 /nfs/dbraw/zinc/41/73/95/569417395.db2.gz JSJVUNSTYMEECJ-QGZVFWFLSA-N 1 2 415.563 2.484 20 30 HEEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccncc2)ccc1C#N ZINC001164707396 719866334 /nfs/dbraw/zinc/86/63/34/719866334.db2.gz SAZUESVJQACFLB-CVDCTZTESA-N 1 2 421.501 2.248 20 30 HEEDLO N#Cc1ccccc1CN1C(=O)CN(C[N@@H+]2CC[C@@]3(C2)OCc2ccccc23)C1=O ZINC000769776394 1078551773 /nfs/dbraw/zinc/55/17/73/1078551773.db2.gz HAOZYJPYBFOOHG-QHCPKHFHSA-N 1 2 402.454 2.411 20 30 HEEDLO N#Cc1ccccc1CN1C(=O)CN(C[N@H+]2CC[C@@]3(C2)OCc2ccccc23)C1=O ZINC000769776394 1078551780 /nfs/dbraw/zinc/55/17/80/1078551780.db2.gz HAOZYJPYBFOOHG-QHCPKHFHSA-N 1 2 402.454 2.411 20 30 HEEDLO Cc1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4c(=O)n3CC#N)C2)nc1 ZINC000746457210 1078996051 /nfs/dbraw/zinc/99/60/51/1078996051.db2.gz KWNHFYYBLNFFGM-KRWDZBQOSA-N 1 2 416.485 2.474 20 30 HEEDLO Cc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4c(=O)n3CC#N)C2)nc1 ZINC000746457210 1078996061 /nfs/dbraw/zinc/99/60/61/1078996061.db2.gz KWNHFYYBLNFFGM-KRWDZBQOSA-N 1 2 416.485 2.474 20 30 HEEDLO C#CCNC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2sc(C)cc2C(=O)OCC)CC1 ZINC000739912505 1079329711 /nfs/dbraw/zinc/32/97/11/1079329711.db2.gz LZPWBLCQQMVNFK-AWEZNQCLSA-N 1 2 405.520 2.022 20 30 HEEDLO COc1cc(C#N)ccc1OCCON=C(N)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000740872263 1076276738 /nfs/dbraw/zinc/27/67/38/1076276738.db2.gz KUWPFFLIIMNXFA-UHFFFAOYSA-N 1 2 410.474 2.115 20 30 HEEDLO N#Cc1ccc(-c2nnc(CON=C(N)c3cccc(C[NH+]4CCOCC4)c3)o2)cc1 ZINC000742357127 1076829940 /nfs/dbraw/zinc/82/99/40/1076829940.db2.gz OSOYRERSVPQDMW-UHFFFAOYSA-N 1 2 418.457 2.487 20 30 HEEDLO CN(CCCn1cc[nH+]c1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1 ZINC000768975030 1080871196 /nfs/dbraw/zinc/87/11/96/1080871196.db2.gz YHENZWKHOWIFIB-PYCFMQQDSA-N 1 2 418.523 2.250 20 30 HEEDLO C[C@H](CNC(=O)OC(C)(C)C)NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000768955271 1080882251 /nfs/dbraw/zinc/88/22/51/1080882251.db2.gz VOMADRDNXOCJJH-MRXNPFEDSA-N 1 2 401.511 2.299 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(C#N)cc(C)n4)CC3)C2=O)cs1 ZINC001164822378 720383142 /nfs/dbraw/zinc/38/31/42/720383142.db2.gz LUMBMMHSJBNXQC-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(C#N)cc(C)n4)CC3)C2=O)cs1 ZINC001164822378 720383148 /nfs/dbraw/zinc/38/31/48/720383148.db2.gz LUMBMMHSJBNXQC-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO C=CC[NH+]1CCN([C@]2(F)CN(C3CCCC3)c3nc(Cl)ncc3NC2=O)CC1 ZINC001165032437 721870049 /nfs/dbraw/zinc/87/00/49/721870049.db2.gz SECJJPGSSQUWLZ-LJQANCHMSA-N 1 2 408.909 2.301 20 30 HEEDLO CC(C)(C)OC(=O)NCc1ccc(C(N)=[NH+]OCC(=O)NCC(F)(F)F)cc1 ZINC000769843007 1078603861 /nfs/dbraw/zinc/60/38/61/1078603861.db2.gz SWBBZCJUVPPOJZ-UHFFFAOYSA-N 1 2 404.389 2.027 20 30 HEEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000769962678 1078654191 /nfs/dbraw/zinc/65/41/91/1078654191.db2.gz HHAYELOHORMXJM-MRXNPFEDSA-N 1 2 407.536 2.152 20 30 HEEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000769962678 1078654194 /nfs/dbraw/zinc/65/41/94/1078654194.db2.gz HHAYELOHORMXJM-MRXNPFEDSA-N 1 2 407.536 2.152 20 30 HEEDLO C[C@@H](CN1CCOCC1)[N@@H+](Cc1ccccc1)Cn1cc2c(c(C#N)c1=O)CCC2 ZINC000766619391 1079204695 /nfs/dbraw/zinc/20/46/95/1079204695.db2.gz LBPVMJRJMRNWKL-IBGZPJMESA-N 1 2 406.530 2.389 20 30 HEEDLO C[C@@H](CN1CCOCC1)[N@H+](Cc1ccccc1)Cn1cc2c(c(C#N)c1=O)CCC2 ZINC000766619391 1079204704 /nfs/dbraw/zinc/20/47/04/1079204704.db2.gz LBPVMJRJMRNWKL-IBGZPJMESA-N 1 2 406.530 2.389 20 30 HEEDLO CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@H+](Cn2cc3c(c(C#N)c2=O)CCC3)C1 ZINC000766637293 1079209555 /nfs/dbraw/zinc/20/95/55/1079209555.db2.gz OXXQXJRJZHWFIT-OAHLLOKOSA-N 1 2 410.440 2.289 20 30 HEEDLO CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCC3)C1 ZINC000766637293 1079209562 /nfs/dbraw/zinc/20/95/62/1079209562.db2.gz OXXQXJRJZHWFIT-OAHLLOKOSA-N 1 2 410.440 2.289 20 30 HEEDLO CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2cc(-n3cc[nH+]c3)ccn2)c1 ZINC000771472961 1079350775 /nfs/dbraw/zinc/35/07/75/1079350775.db2.gz LTSNGCGDCWCPPH-CLCOLTQESA-N 1 2 424.486 2.332 20 30 HEEDLO CCn1cc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2C[C@@H](C)C(C)C)cn1 ZINC000739403133 1076057685 /nfs/dbraw/zinc/05/76/85/1076057685.db2.gz URWCJIJZDXETNU-NVXWUHKLSA-N 1 2 422.599 2.195 20 30 HEEDLO CCn1cc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2C[C@@H](C)C(C)C)cn1 ZINC000739403133 1076057694 /nfs/dbraw/zinc/05/76/94/1076057694.db2.gz URWCJIJZDXETNU-NVXWUHKLSA-N 1 2 422.599 2.195 20 30 HEEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1 ZINC000739766090 1076081138 /nfs/dbraw/zinc/08/11/38/1076081138.db2.gz NDNFWNFRHLKNBJ-FQEVSTJZSA-N 1 2 411.502 2.138 20 30 HEEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1 ZINC000739766090 1076081146 /nfs/dbraw/zinc/08/11/46/1076081146.db2.gz NDNFWNFRHLKNBJ-FQEVSTJZSA-N 1 2 411.502 2.138 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2C2CC2)cc1F ZINC000741448463 1076532815 /nfs/dbraw/zinc/53/28/15/1076532815.db2.gz AEDHOMHBARGXFL-QGZVFWFLSA-N 1 2 422.526 2.386 20 30 HEEDLO COc1ccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2C2CC2)cc1F ZINC000741448463 1076532816 /nfs/dbraw/zinc/53/28/16/1076532816.db2.gz AEDHOMHBARGXFL-QGZVFWFLSA-N 1 2 422.526 2.386 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000742066521 1076732821 /nfs/dbraw/zinc/73/28/21/1076732821.db2.gz ABKACXAJQFDRLL-MSOLQXFVSA-N 1 2 408.329 2.381 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000742066521 1076732824 /nfs/dbraw/zinc/73/28/24/1076732824.db2.gz ABKACXAJQFDRLL-MSOLQXFVSA-N 1 2 408.329 2.381 20 30 HEEDLO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC([N@H+](C)CC(F)F)CC1 ZINC000742237719 1076803347 /nfs/dbraw/zinc/80/33/47/1076803347.db2.gz ODQWKIHHMGSSCF-UHFFFAOYSA-N 1 2 404.465 2.338 20 30 HEEDLO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC([N@@H+](C)CC(F)F)CC1 ZINC000742237719 1076803350 /nfs/dbraw/zinc/80/33/50/1076803350.db2.gz ODQWKIHHMGSSCF-UHFFFAOYSA-N 1 2 404.465 2.338 20 30 HEEDLO N#Cc1ccc(N2C(=O)C[C@H]([N@@H+]3CCc4c(cccc4N4CCOC4=O)C3)C2=O)cc1 ZINC000742265494 1076811137 /nfs/dbraw/zinc/81/11/37/1076811137.db2.gz MERSGLLMNWKHJB-FQEVSTJZSA-N 1 2 416.437 2.205 20 30 HEEDLO N#Cc1ccc(N2C(=O)C[C@H]([N@H+]3CCc4c(cccc4N4CCOC4=O)C3)C2=O)cc1 ZINC000742265494 1076811139 /nfs/dbraw/zinc/81/11/39/1076811139.db2.gz MERSGLLMNWKHJB-FQEVSTJZSA-N 1 2 416.437 2.205 20 30 HEEDLO Cn1ccc(N2CCC[C@@H](O[NH+]=C(N)c3ccc(OCc4cccnc4)cc3)C2=O)n1 ZINC000742357327 1076830279 /nfs/dbraw/zinc/83/02/79/1076830279.db2.gz UJOMFPBJHGQBCY-LJQANCHMSA-N 1 2 420.473 2.227 20 30 HEEDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1 ZINC000743216580 1077005786 /nfs/dbraw/zinc/00/57/86/1077005786.db2.gz VPNVKYRZXYCCBY-UHFFFAOYSA-N 1 2 418.441 2.208 20 30 HEEDLO CCOc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000743735810 1077105542 /nfs/dbraw/zinc/10/55/42/1077105542.db2.gz LONJPLSLCUSLTM-ZTFGCOKTSA-N 1 2 418.563 2.493 20 30 HEEDLO CCOc1cccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000743735810 1077105549 /nfs/dbraw/zinc/10/55/49/1077105549.db2.gz LONJPLSLCUSLTM-ZTFGCOKTSA-N 1 2 418.563 2.493 20 30 HEEDLO C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1cc[nH+]c(N(C)C)c1 ZINC000767466490 1079868500 /nfs/dbraw/zinc/86/85/00/1079868500.db2.gz JJKJLBRWMJZMKG-HSZRJFAPSA-N 1 2 420.469 2.356 20 30 HEEDLO CCCCCCCCn1nc(C)c(S(=O)(=O)NC[C@@H]2C[N@H+](C)CCN2C)c1C ZINC000772663255 1080006287 /nfs/dbraw/zinc/00/62/87/1080006287.db2.gz DTOQBRVYBQKUAS-LJQANCHMSA-N 1 2 413.632 2.385 20 30 HEEDLO CCCCCCCCn1nc(C)c(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCN2C)c1C ZINC000772663255 1080006301 /nfs/dbraw/zinc/00/63/01/1080006301.db2.gz DTOQBRVYBQKUAS-LJQANCHMSA-N 1 2 413.632 2.385 20 30 HEEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCc1ccc(-n2cc[nH+]c2)cc1 ZINC000767678639 1080035550 /nfs/dbraw/zinc/03/55/50/1080035550.db2.gz GAMQUEQXYIISTQ-HNNXBMFYSA-N 1 2 410.455 2.154 20 30 HEEDLO CN(CC[N@H+](C)CN1CC(=O)N(Cc2ccccc2C#N)C1=O)C(=O)OC(C)(C)C ZINC000768459926 1080581574 /nfs/dbraw/zinc/58/15/74/1080581574.db2.gz HMOXGPFRDPZWEC-UHFFFAOYSA-N 1 2 415.494 2.079 20 30 HEEDLO CN(CC[N@@H+](C)CN1CC(=O)N(Cc2ccccc2C#N)C1=O)C(=O)OC(C)(C)C ZINC000768459926 1080581586 /nfs/dbraw/zinc/58/15/86/1080581586.db2.gz HMOXGPFRDPZWEC-UHFFFAOYSA-N 1 2 415.494 2.079 20 30 HEEDLO CCN(CCC#N)C(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccsc1)C2 ZINC001109445079 1081017145 /nfs/dbraw/zinc/01/71/45/1081017145.db2.gz NDOBMFJWVDMKEI-LFDJNIOPSA-N 1 2 400.548 2.335 20 30 HEEDLO CCN(CCC#N)C(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccsc1)C2 ZINC001109445079 1081017155 /nfs/dbraw/zinc/01/71/55/1081017155.db2.gz NDOBMFJWVDMKEI-LFDJNIOPSA-N 1 2 400.548 2.335 20 30 HEEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)cc1C#N ZINC001164704090 719854457 /nfs/dbraw/zinc/85/44/57/719854457.db2.gz RCLRHKTXFBBPNV-FZKQIMNGSA-N 1 2 413.305 2.493 20 30 HEEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N(CC)CC ZINC000769975923 1078671338 /nfs/dbraw/zinc/67/13/38/1078671338.db2.gz OOWPVOXCAMVUAD-QGZVFWFLSA-N 1 2 422.595 2.455 20 30 HEEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N(CC)CC ZINC000769975923 1078671341 /nfs/dbraw/zinc/67/13/41/1078671341.db2.gz OOWPVOXCAMVUAD-QGZVFWFLSA-N 1 2 422.595 2.455 20 30 HEEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NCCC1=CCCCC1 ZINC001109735430 1079033711 /nfs/dbraw/zinc/03/37/11/1079033711.db2.gz GHXQQQICYPSJBA-MJCUULBUSA-N 1 2 401.551 2.306 20 30 HEEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NCCC1=CCCCC1 ZINC001109735430 1079033719 /nfs/dbraw/zinc/03/37/19/1079033719.db2.gz GHXQQQICYPSJBA-MJCUULBUSA-N 1 2 401.551 2.306 20 30 HEEDLO CC(C)(C)OC(=O)NC1(CO)CC[NH+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1 ZINC001169933864 1079480091 /nfs/dbraw/zinc/48/00/91/1079480091.db2.gz UHBSBCHUJIGKEG-GOSISDBHSA-N 1 2 414.506 2.015 20 30 HEEDLO C[N@H+](CCCNC(=O)OC(C)(C)C)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O ZINC000740758046 1076228494 /nfs/dbraw/zinc/22/84/94/1076228494.db2.gz NQPMIRMOAUEQFL-OAQYLSRUSA-N 1 2 415.494 2.129 20 30 HEEDLO C[N@@H+](CCCNC(=O)OC(C)(C)C)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O ZINC000740758046 1076228500 /nfs/dbraw/zinc/22/85/00/1076228500.db2.gz NQPMIRMOAUEQFL-OAQYLSRUSA-N 1 2 415.494 2.129 20 30 HEEDLO C[N@H+](CCCNC(=O)OC(C)(C)C)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000740758045 1076228519 /nfs/dbraw/zinc/22/85/19/1076228519.db2.gz NQPMIRMOAUEQFL-NRFANRHFSA-N 1 2 415.494 2.129 20 30 HEEDLO C[N@@H+](CCCNC(=O)OC(C)(C)C)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000740758045 1076228525 /nfs/dbraw/zinc/22/85/25/1076228525.db2.gz NQPMIRMOAUEQFL-NRFANRHFSA-N 1 2 415.494 2.129 20 30 HEEDLO N#CCCN(C(=O)COC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000741385654 1076509569 /nfs/dbraw/zinc/50/95/69/1076509569.db2.gz SSSMAEXCNUUWEL-OAQYLSRUSA-N 1 2 407.470 2.377 20 30 HEEDLO N#CCCN(C(=O)COC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000741385654 1076509581 /nfs/dbraw/zinc/50/95/81/1076509581.db2.gz SSSMAEXCNUUWEL-OAQYLSRUSA-N 1 2 407.470 2.377 20 30 HEEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2)N(Cc2cocn2)C1=O ZINC000741454551 1076538795 /nfs/dbraw/zinc/53/87/95/1076538795.db2.gz JYEBIWQKOIPHGF-QGZVFWFLSA-N 1 2 415.519 2.264 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccccc2)N(Cc2cocn2)C1=O ZINC000741454551 1076538800 /nfs/dbraw/zinc/53/88/00/1076538800.db2.gz JYEBIWQKOIPHGF-QGZVFWFLSA-N 1 2 415.519 2.264 20 30 HEEDLO C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2[nH+]ccn2C)c2ccccc2)cc1 ZINC000742859251 1076889576 /nfs/dbraw/zinc/88/95/76/1076889576.db2.gz VNVZNJSDUQBYRU-FQEVSTJZSA-N 1 2 422.510 2.045 20 30 HEEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000743896976 1077209751 /nfs/dbraw/zinc/20/97/51/1077209751.db2.gz SMNQCWLCKCOLJR-UHFFFAOYSA-N 1 2 410.380 2.417 20 30 HEEDLO COc1ccccc1N(CCC#N)C(=O)[C@@H](C)OC(=O)C[N@H+](C)[C@H]1CCSC1 ZINC000767119205 1079687635 /nfs/dbraw/zinc/68/76/35/1079687635.db2.gz ZHNHVEGNQFPUPA-CVEARBPZSA-N 1 2 405.520 2.311 20 30 HEEDLO COc1ccccc1N(CCC#N)C(=O)[C@@H](C)OC(=O)C[N@@H+](C)[C@H]1CCSC1 ZINC000767119205 1079687638 /nfs/dbraw/zinc/68/76/38/1079687638.db2.gz ZHNHVEGNQFPUPA-CVEARBPZSA-N 1 2 405.520 2.311 20 30 HEEDLO N#Cc1ccccc1OCCOC(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000767539560 1079944046 /nfs/dbraw/zinc/94/40/46/1079944046.db2.gz SALOUPWSZHNQNE-UHFFFAOYSA-N 1 2 408.458 2.004 20 30 HEEDLO CN(CC[N@H+](C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1)C(=O)OC(C)(C)C ZINC000768746480 1080769520 /nfs/dbraw/zinc/76/95/20/1080769520.db2.gz GSBHGSNYQTVZHK-UHFFFAOYSA-N 1 2 412.494 2.481 20 30 HEEDLO CN(CC[N@@H+](C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1)C(=O)OC(C)(C)C ZINC000768746480 1080769528 /nfs/dbraw/zinc/76/95/28/1080769528.db2.gz GSBHGSNYQTVZHK-UHFFFAOYSA-N 1 2 412.494 2.481 20 30 HEEDLO Cc1ccc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CC[NH+](C)CC4)c3C2)c(F)c1 ZINC000328602494 569416481 /nfs/dbraw/zinc/41/64/81/569416481.db2.gz BRRVTKRBQJINQK-MRXNPFEDSA-N 1 2 413.497 2.285 20 30 HEEDLO N#Cc1ccc(C(F)(F)N2CCCn3nnc(Cn4cc[nH+]c4)c3C2)nc1Cl ZINC001164828207 720396816 /nfs/dbraw/zinc/39/68/16/720396816.db2.gz IXIHEXQSRKEONT-UHFFFAOYSA-N 1 2 404.812 2.398 20 30 HEEDLO Cc1cc(NC(=O)CO[NH+]=C(N)c2ccc(CNC(=O)OC(C)(C)C)cc2)n(C)n1 ZINC000769841010 1078602456 /nfs/dbraw/zinc/60/24/56/1078602456.db2.gz GCWRYGIYEUZYAN-UHFFFAOYSA-N 1 2 416.482 2.029 20 30 HEEDLO CN(C)c1ccc([NH+]2CCC(NC(=O)NCCNc3ncccc3C#N)CC2)cc1 ZINC000745776721 1078638088 /nfs/dbraw/zinc/63/80/88/1078638088.db2.gz VQAORWYHBLLYIB-UHFFFAOYSA-N 1 2 407.522 2.399 20 30 HEEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC ZINC000769976178 1078671316 /nfs/dbraw/zinc/67/13/16/1078671316.db2.gz VEUZROKSMSOPTD-MRXNPFEDSA-N 1 2 407.536 2.152 20 30 HEEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC ZINC000769976178 1078671319 /nfs/dbraw/zinc/67/13/19/1078671319.db2.gz VEUZROKSMSOPTD-MRXNPFEDSA-N 1 2 407.536 2.152 20 30 HEEDLO Cc1ccc(N2CC[C@@H](NC(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)C2=O)cc1 ZINC000745855337 1078672780 /nfs/dbraw/zinc/67/27/80/1078672780.db2.gz YEEXNJUCDYGVGZ-JOCHJYFZSA-N 1 2 417.513 2.499 20 30 HEEDLO C=CC[NH+]1CCN(C(=O)c2ccc3c(c2)c(I)nn3C)CC1 ZINC001155982552 1078852770 /nfs/dbraw/zinc/85/27/70/1078852770.db2.gz BYIOTPHMMNZKBM-UHFFFAOYSA-N 1 2 410.259 2.122 20 30 HEEDLO CN(C)c1ccc([NH+]2CCC(NC(=O)C(=O)Nc3ccc(C#N)cc3F)CC2)cc1 ZINC000771218769 1079232561 /nfs/dbraw/zinc/23/25/61/1079232561.db2.gz CEDLMELWEBXWTB-UHFFFAOYSA-N 1 2 409.465 2.487 20 30 HEEDLO COC(=O)c1ccc2c(c1)C[N@@H+](CC(=O)[C@@H](C#N)c1nc3ccccc3c(=O)[nH]1)CC2 ZINC000771454044 1079330328 /nfs/dbraw/zinc/33/03/28/1079330328.db2.gz ZGJXEVTYRBIKMU-GOSISDBHSA-N 1 2 416.437 2.357 20 30 HEEDLO COC(=O)c1ccc2c(c1)C[N@H+](CC(=O)[C@@H](C#N)c1nc3ccccc3c(=O)[nH]1)CC2 ZINC000771454044 1079330335 /nfs/dbraw/zinc/33/03/35/1079330335.db2.gz ZGJXEVTYRBIKMU-GOSISDBHSA-N 1 2 416.437 2.357 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)CCCCCO[C@H]2CCC[C@@H](C)C2)CC1 ZINC000766869085 1079463382 /nfs/dbraw/zinc/46/33/82/1079463382.db2.gz FJNZTUCTGKGEIZ-RTWAWAEBSA-N 1 2 405.583 2.426 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CCCCCO[C@H]2CCC[C@@H](C)C2)CC1 ZINC000766869085 1079463387 /nfs/dbraw/zinc/46/33/87/1079463387.db2.gz FJNZTUCTGKGEIZ-RTWAWAEBSA-N 1 2 405.583 2.426 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@H](C)c2cccc(C(F)(F)F)c2)CC1 ZINC000737842685 1075936386 /nfs/dbraw/zinc/93/63/86/1075936386.db2.gz OQUZLOQDWURXKV-INIZCTEOSA-N 1 2 409.452 2.483 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@H](C)c2cccc(C(F)(F)F)c2)CC1 ZINC000737842685 1075936391 /nfs/dbraw/zinc/93/63/91/1075936391.db2.gz OQUZLOQDWURXKV-INIZCTEOSA-N 1 2 409.452 2.483 20 30 HEEDLO CCn1cc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2C[C@@H](C)C(C)C)cn1 ZINC000739403139 1076057666 /nfs/dbraw/zinc/05/76/66/1076057666.db2.gz URWCJIJZDXETNU-WBVHZDCISA-N 1 2 422.599 2.195 20 30 HEEDLO CCn1cc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2C[C@@H](C)C(C)C)cn1 ZINC000739403139 1076057674 /nfs/dbraw/zinc/05/76/74/1076057674.db2.gz URWCJIJZDXETNU-WBVHZDCISA-N 1 2 422.599 2.195 20 30 HEEDLO COC(=O)[C@@H](c1ccc(C#N)cc1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000739905844 1076092051 /nfs/dbraw/zinc/09/20/51/1076092051.db2.gz YXVBLSFPYYJXSK-JOCHJYFZSA-N 1 2 407.470 2.361 20 30 HEEDLO COc1cc(C#N)ccc1NC(=O)C(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1 ZINC000766256757 1076240616 /nfs/dbraw/zinc/24/06/16/1076240616.db2.gz TWUHNKAUCAUQMF-UHFFFAOYSA-N 1 2 421.501 2.357 20 30 HEEDLO N#Cc1ccc(N2CC[C@@H](OC(=O)[C@H]3C[N@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741383064 1076506474 /nfs/dbraw/zinc/50/64/74/1076506474.db2.gz RZWYFGQHMOXWLN-NHCUHLMSSA-N 1 2 405.454 2.108 20 30 HEEDLO N#Cc1ccc(N2CC[C@@H](OC(=O)[C@H]3C[N@@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741383064 1076506477 /nfs/dbraw/zinc/50/64/77/1076506477.db2.gz RZWYFGQHMOXWLN-NHCUHLMSSA-N 1 2 405.454 2.108 20 30 HEEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000741455841 1076535346 /nfs/dbraw/zinc/53/53/46/1076535346.db2.gz OOUWOSCQIALTKA-ZWKOTPCHSA-N 1 2 418.563 2.255 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000741455841 1076535351 /nfs/dbraw/zinc/53/53/51/1076535351.db2.gz OOUWOSCQIALTKA-ZWKOTPCHSA-N 1 2 418.563 2.255 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000742066522 1076732839 /nfs/dbraw/zinc/73/28/39/1076732839.db2.gz ABKACXAJQFDRLL-QZTJIDSGSA-N 1 2 408.329 2.381 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000742066522 1076732845 /nfs/dbraw/zinc/73/28/45/1076732845.db2.gz ABKACXAJQFDRLL-QZTJIDSGSA-N 1 2 408.329 2.381 20 30 HEEDLO C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2[nH+]ccn2C)c2ccccc2)cc1 ZINC000742859254 1076889553 /nfs/dbraw/zinc/88/95/53/1076889553.db2.gz VNVZNJSDUQBYRU-HXUWFJFHSA-N 1 2 422.510 2.045 20 30 HEEDLO C[N@@H+]1CCO[C@H]([C@H](NC(=O)N2CCN(C3CC3)[C@H](C#N)C2)c2ccc(Cl)cc2)C1 ZINC000766321540 1077490355 /nfs/dbraw/zinc/49/03/55/1077490355.db2.gz QRHANGKGIMMZQI-HSALFYBXSA-N 1 2 417.941 2.093 20 30 HEEDLO C[N@H+]1CCO[C@H]([C@H](NC(=O)N2CCN(C3CC3)[C@H](C#N)C2)c2ccc(Cl)cc2)C1 ZINC000766321540 1077490371 /nfs/dbraw/zinc/49/03/71/1077490371.db2.gz QRHANGKGIMMZQI-HSALFYBXSA-N 1 2 417.941 2.093 20 30 HEEDLO CN(CCCn1cc[nH+]c1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1 ZINC000768975031 1080871290 /nfs/dbraw/zinc/87/12/90/1080871290.db2.gz YHENZWKHOWIFIB-RELWKKBWSA-N 1 2 418.523 2.250 20 30 HEEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)cc(Cl)c1C#N ZINC001164700500 719877178 /nfs/dbraw/zinc/87/71/78/719877178.db2.gz DSZFHLFCDACKND-KPZWWZAWSA-N 1 2 413.305 2.493 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nccc(F)c4C#N)CC3)C2=O)cs1 ZINC001164819267 720373743 /nfs/dbraw/zinc/37/37/43/720373743.db2.gz AYVDMJQAMAYSRG-UHFFFAOYSA-N 1 2 414.510 2.171 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nccc(F)c4C#N)CC3)C2=O)cs1 ZINC001164819267 720373749 /nfs/dbraw/zinc/37/37/49/720373749.db2.gz AYVDMJQAMAYSRG-UHFFFAOYSA-N 1 2 414.510 2.171 20 30 HEEDLO C=CC[NH+]1CCN([C@@]2(F)CN(C3CCCC3)c3nc(Cl)ncc3NC2=O)CC1 ZINC001165032436 721869950 /nfs/dbraw/zinc/86/99/50/721869950.db2.gz SECJJPGSSQUWLZ-IBGZPJMESA-N 1 2 408.909 2.301 20 30 HEEDLO Nc1nc(Cl)c(C=[NH+]Nc2ccnc(Br)c2)c(N2CCOCC2)n1 ZINC000769800733 1078569976 /nfs/dbraw/zinc/56/99/76/1078569976.db2.gz XZTFSUIUGCRNIW-UHFFFAOYSA-N 1 2 412.679 2.152 20 30 HEEDLO CN(CC(F)(F)F)C(=O)CO[NH+]=C(N)c1ccc(CNC(=O)OC(C)(C)C)cc1 ZINC000769841468 1078602420 /nfs/dbraw/zinc/60/24/20/1078602420.db2.gz GRKFVGOHXDBVRU-UHFFFAOYSA-N 1 2 418.416 2.369 20 30 HEEDLO CC[C@@H](C#N)Oc1cc(CNC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)ccc1OC ZINC000745818576 1078659870 /nfs/dbraw/zinc/65/98/70/1078659870.db2.gz BFHOHTNLIPERIL-OALUTQOASA-N 1 2 416.522 2.382 20 30 HEEDLO C=CCNc1ncc(C(=O)OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)s1 ZINC000770107403 1078715129 /nfs/dbraw/zinc/71/51/29/1078715129.db2.gz JWICUBJHRBMVQX-UHFFFAOYSA-N 1 2 416.503 2.369 20 30 HEEDLO C#CC[N@@H+](CC)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C ZINC000746457074 1078996542 /nfs/dbraw/zinc/99/65/42/1078996542.db2.gz VVOUZJYSZFXBLA-UHFFFAOYSA-N 1 2 409.552 2.398 20 30 HEEDLO C#CC[N@H+](CC)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C ZINC000746457074 1078996547 /nfs/dbraw/zinc/99/65/47/1078996547.db2.gz VVOUZJYSZFXBLA-UHFFFAOYSA-N 1 2 409.552 2.398 20 30 HEEDLO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CC[NH+](CC[S@](C)=O)CC1 ZINC000746474300 1079027971 /nfs/dbraw/zinc/02/79/71/1079027971.db2.gz MMVZEDBTFJAZRN-JMGYQRAPSA-N 1 2 422.620 2.212 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)CCCCCO[C@@H]2CCC[C@H](C)C2)CC1 ZINC000766869080 1079478108 /nfs/dbraw/zinc/47/81/08/1079478108.db2.gz FJNZTUCTGKGEIZ-LEWJYISDSA-N 1 2 405.583 2.426 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CCCCCO[C@@H]2CCC[C@H](C)C2)CC1 ZINC000766869080 1079478112 /nfs/dbraw/zinc/47/81/12/1079478112.db2.gz FJNZTUCTGKGEIZ-LEWJYISDSA-N 1 2 405.583 2.426 20 30 HEEDLO C[C@@H]1C[N@@H+](Cc2ccccc2NC(=O)CCNC(=O)C2N=CC=CC2=O)C[C@H](C)O1 ZINC000742245235 1076805390 /nfs/dbraw/zinc/80/53/90/1076805390.db2.gz FYUBFJWIMBDQPC-MVFCNCFGSA-N 1 2 412.490 2.151 20 30 HEEDLO C[C@@H]1C[N@H+](Cc2ccccc2NC(=O)CCNC(=O)C2N=CC=CC2=O)C[C@H](C)O1 ZINC000742245235 1076805393 /nfs/dbraw/zinc/80/53/93/1076805393.db2.gz FYUBFJWIMBDQPC-MVFCNCFGSA-N 1 2 412.490 2.151 20 30 HEEDLO Cc1cc(N2CC[C@@H](O[NH+]=C(N)c3ccc(OCc4cccnc4)cc3)C2=O)n(C)n1 ZINC000742357062 1076829952 /nfs/dbraw/zinc/82/99/52/1076829952.db2.gz NJRHDGPIBBZDDV-LJQANCHMSA-N 1 2 420.473 2.145 20 30 HEEDLO Cn1cc(N2CCC[C@@H](O[NH+]=C(N)c3ccc(OCc4cccnc4)cc3)C2=O)cn1 ZINC000742357051 1076829986 /nfs/dbraw/zinc/82/99/86/1076829986.db2.gz NACHDXFVRFGGIT-HXUWFJFHSA-N 1 2 420.473 2.227 20 30 HEEDLO C#CCNC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2sc(CC)cc2C(=O)OCC)CC1 ZINC000743843436 1077136146 /nfs/dbraw/zinc/13/61/46/1077136146.db2.gz QKIQYBQULMBPOP-AWEZNQCLSA-N 1 2 419.547 2.276 20 30 HEEDLO Cn1c(=O)c2ccc(C(=O)N(CC[NH+](C)C)Cc3cccc(C#N)c3)cc2[nH]c1=S ZINC000744093027 1077321097 /nfs/dbraw/zinc/32/10/97/1077321097.db2.gz HYFYGRQEBJWPDT-UHFFFAOYSA-N 1 2 421.526 2.298 20 30 HEEDLO COc1ccc(C#N)cc1COC(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000772284000 1079810447 /nfs/dbraw/zinc/81/04/47/1079810447.db2.gz MQNUSRQUAYQFGM-UHFFFAOYSA-N 1 2 408.458 2.134 20 30 HEEDLO CO[C@@H](CNC(=O)OC(C)(C)C)CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000767438772 1079864274 /nfs/dbraw/zinc/86/42/74/1079864274.db2.gz CDRSRPHHSRUUJR-LJQANCHMSA-N 1 2 416.522 2.132 20 30 HEEDLO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](Cc2ccc(O[C@@H](C)C#N)cc2)CC1 ZINC000768215907 1080417770 /nfs/dbraw/zinc/41/77/70/1080417770.db2.gz OZYJCSGOLPJCSV-HNNXBMFYSA-N 1 2 418.519 2.479 20 30 HEEDLO Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+](Cc2ccc(O[C@@H](C)C#N)cc2)CC1 ZINC000768215907 1080417778 /nfs/dbraw/zinc/41/77/78/1080417778.db2.gz OZYJCSGOLPJCSV-HNNXBMFYSA-N 1 2 418.519 2.479 20 30 HEEDLO CSc1nc(Cl)c(C=NO)c(-n2nc(CN(C)C(C)C)c3c2C[NH2+]CC3)n1 ZINC001164685299 719613009 /nfs/dbraw/zinc/61/30/09/719613009.db2.gz VBDWASBWHPIJGC-UHFFFAOYSA-N 1 2 409.947 2.332 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(C)ccc4C#N)CC3)C2=O)cs1 ZINC001164824844 720363666 /nfs/dbraw/zinc/36/36/66/720363666.db2.gz ONAVRCBQTNWNNA-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(C)ccc4C#N)CC3)C2=O)cs1 ZINC001164824844 720363674 /nfs/dbraw/zinc/36/36/74/720363674.db2.gz ONAVRCBQTNWNNA-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO C=CCOc1cc(C)nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)n1 ZINC001164945947 721974512 /nfs/dbraw/zinc/97/45/12/721974512.db2.gz HKSKSJZMUHVZJB-UHFFFAOYSA-N 1 2 407.518 2.321 20 30 HEEDLO C=CCOc1cc(C)nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)n1 ZINC001164945947 721974515 /nfs/dbraw/zinc/97/45/15/721974515.db2.gz HKSKSJZMUHVZJB-UHFFFAOYSA-N 1 2 407.518 2.321 20 30 HEEDLO COc1nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c(F)cc1C#N ZINC001164945713 721977626 /nfs/dbraw/zinc/97/76/26/721977626.db2.gz FJWJKJAVWDCXPL-UHFFFAOYSA-N 1 2 409.465 2.072 20 30 HEEDLO COc1nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c(F)cc1C#N ZINC001164945713 721977627 /nfs/dbraw/zinc/97/76/27/721977627.db2.gz FJWJKJAVWDCXPL-UHFFFAOYSA-N 1 2 409.465 2.072 20 30 HEEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C ZINC000769962943 1078655469 /nfs/dbraw/zinc/65/54/69/1078655469.db2.gz LUSFXMIKORSFEC-INIZCTEOSA-N 1 2 409.552 2.396 20 30 HEEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C ZINC000769962943 1078655474 /nfs/dbraw/zinc/65/54/74/1078655474.db2.gz LUSFXMIKORSFEC-INIZCTEOSA-N 1 2 409.552 2.396 20 30 HEEDLO COCC[N@H+](CC(=O)NCc1ccc(N2CCCC2=O)cc1)Cc1ccc(C#N)cc1 ZINC000746157260 1078809091 /nfs/dbraw/zinc/80/90/91/1078809091.db2.gz WGEUDEGGBJHXIB-UHFFFAOYSA-N 1 2 420.513 2.450 20 30 HEEDLO COCC[N@@H+](CC(=O)NCc1ccc(N2CCCC2=O)cc1)Cc1ccc(C#N)cc1 ZINC000746157260 1078809092 /nfs/dbraw/zinc/80/90/92/1078809092.db2.gz WGEUDEGGBJHXIB-UHFFFAOYSA-N 1 2 420.513 2.450 20 30 HEEDLO CCOC1CC(CNC(=O)Nc2ccc(F)cc2OCC#N)([NH+]2CCOCC2)C1 ZINC000770589279 1078898717 /nfs/dbraw/zinc/89/87/17/1078898717.db2.gz PXCFLJXOJLDCAF-UHFFFAOYSA-N 1 2 406.458 2.119 20 30 HEEDLO C#CC[N@@H+](CC)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000746457871 1078998319 /nfs/dbraw/zinc/99/83/19/1078998319.db2.gz SHSPYHHWMRTBIW-UHFFFAOYSA-N 1 2 407.536 2.154 20 30 HEEDLO C#CC[N@H+](CC)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000746457871 1078998326 /nfs/dbraw/zinc/99/83/26/1078998326.db2.gz SHSPYHHWMRTBIW-UHFFFAOYSA-N 1 2 407.536 2.154 20 30 HEEDLO O=C(C#Cc1ccc2c(c1)OCO2)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000766581562 1079132113 /nfs/dbraw/zinc/13/21/13/1079132113.db2.gz MJKPHIHPXOAOPP-UHFFFAOYSA-N 1 2 411.889 2.359 20 30 HEEDLO N#Cc1ccc(N2CC[C@@H](OC(=O)C[C@@H]3C[N@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741358138 1076482880 /nfs/dbraw/zinc/48/28/80/1076482880.db2.gz XAWZWIOKTSXTHD-FGZHOGPDSA-N 1 2 419.481 2.498 20 30 HEEDLO N#Cc1ccc(N2CC[C@@H](OC(=O)C[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741358138 1076482886 /nfs/dbraw/zinc/48/28/86/1076482886.db2.gz XAWZWIOKTSXTHD-FGZHOGPDSA-N 1 2 419.481 2.498 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2C2CC2)cc1 ZINC000741454073 1076538359 /nfs/dbraw/zinc/53/83/59/1076538359.db2.gz HUIIODDATDSCKI-QGZVFWFLSA-N 1 2 404.536 2.247 20 30 HEEDLO COc1ccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2C2CC2)cc1 ZINC000741454073 1076538366 /nfs/dbraw/zinc/53/83/66/1076538366.db2.gz HUIIODDATDSCKI-QGZVFWFLSA-N 1 2 404.536 2.247 20 30 HEEDLO N#CCn1c(C[NH+]2CCC(C(=O)Nc3ccc(O)cc3)CC2)nc2ccccc2c1=O ZINC000741776899 1076623740 /nfs/dbraw/zinc/62/37/40/1076623740.db2.gz BIVFXDCGGZORAO-UHFFFAOYSA-N 1 2 417.469 2.476 20 30 HEEDLO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2[nH+]ccn2C)c2ccccc2)c1 ZINC000742859069 1076889611 /nfs/dbraw/zinc/88/96/11/1076889611.db2.gz SMZUKUCOCPRCMR-FQEVSTJZSA-N 1 2 422.510 2.045 20 30 HEEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000743887041 1077180960 /nfs/dbraw/zinc/18/09/60/1077180960.db2.gz GOTCWGUTSZSNNW-UHFFFAOYSA-N 1 2 409.461 2.429 20 30 HEEDLO C#CCOc1cccc(NC(=O)C(=O)N[C@@H](Cc2[nH+]ccn2C)c2ccccc2)c1 ZINC000743987161 1077280744 /nfs/dbraw/zinc/28/07/44/1077280744.db2.gz XDHSWACBWDSBFE-FQEVSTJZSA-N 1 2 402.454 2.471 20 30 HEEDLO C#CCOc1ccc(NC(=O)C(=O)N[C@H](Cc2[nH+]ccn2C)c2ccccc2)cc1 ZINC000743987138 1077280854 /nfs/dbraw/zinc/28/08/54/1077280854.db2.gz WFKUILBIVROLLD-HXUWFJFHSA-N 1 2 402.454 2.471 20 30 HEEDLO CC(C)CN(CC(C)C)C(=O)CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000745450977 1078487401 /nfs/dbraw/zinc/48/74/01/1078487401.db2.gz YGOGBDPNJXPQRW-UHFFFAOYSA-N 1 2 404.555 2.296 20 30 HEEDLO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCC(O)(c3ccccc3Cl)CC2)CC1 ZINC000769817467 1078575327 /nfs/dbraw/zinc/57/53/27/1078575327.db2.gz VAZQSUMOMXWGCV-HXUWFJFHSA-N 1 2 418.969 2.316 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@H](C)c2ccc(Br)cc2)CC1 ZINC000770952642 1079088951 /nfs/dbraw/zinc/08/89/51/1079088951.db2.gz OIZPPKUMZZEVTF-INIZCTEOSA-N 1 2 420.351 2.226 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@H](C)c2ccc(Br)cc2)CC1 ZINC000770952642 1079088960 /nfs/dbraw/zinc/08/89/60/1079088960.db2.gz OIZPPKUMZZEVTF-INIZCTEOSA-N 1 2 420.351 2.226 20 30 HEEDLO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]C1(C#N)CCCCCC1 ZINC001169168011 1079175942 /nfs/dbraw/zinc/17/59/42/1079175942.db2.gz LVTKKODZMYYSOL-INIZCTEOSA-N 1 2 400.527 2.199 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H](C)Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000737841865 1075936303 /nfs/dbraw/zinc/93/63/03/1075936303.db2.gz ISAPQJRYTWPUGL-INIZCTEOSA-N 1 2 409.452 2.168 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H](C)Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000737841865 1075936306 /nfs/dbraw/zinc/93/63/06/1075936306.db2.gz ISAPQJRYTWPUGL-INIZCTEOSA-N 1 2 409.452 2.168 20 30 HEEDLO C#Cc1cccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000741448760 1076532819 /nfs/dbraw/zinc/53/28/19/1076532819.db2.gz FPVCYMDIQCEASB-ATZDWAIDSA-N 1 2 412.559 2.466 20 30 HEEDLO C#Cc1cccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000741448760 1076532820 /nfs/dbraw/zinc/53/28/20/1076532820.db2.gz FPVCYMDIQCEASB-ATZDWAIDSA-N 1 2 412.559 2.466 20 30 HEEDLO CCOc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CC)cc1 ZINC000741454719 1076538759 /nfs/dbraw/zinc/53/87/59/1076538759.db2.gz LEJOUSZNYWWBAV-KRWDZBQOSA-N 1 2 406.552 2.495 20 30 HEEDLO CCOc1ccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CC)cc1 ZINC000741454719 1076538761 /nfs/dbraw/zinc/53/87/61/1076538761.db2.gz LEJOUSZNYWWBAV-KRWDZBQOSA-N 1 2 406.552 2.495 20 30 HEEDLO S=C(NCCc1cccs1)N[NH+]=Cc1c(N2CCOCC2)nc2ccccn21 ZINC000741807304 1076634174 /nfs/dbraw/zinc/63/41/74/1076634174.db2.gz YSIICNJDJIYMKY-UHFFFAOYSA-N 1 2 414.560 2.273 20 30 HEEDLO Cn1cc(N2CCC[C@H](O[NH+]=C(N)c3ccc(OCc4cccnc4)cc3)C2=O)cn1 ZINC000742357049 1076829837 /nfs/dbraw/zinc/82/98/37/1076829837.db2.gz NACHDXFVRFGGIT-FQEVSTJZSA-N 1 2 420.473 2.227 20 30 HEEDLO CC[C@H](C#N)Oc1cccc(CNC(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)c1 ZINC000743169539 1076986068 /nfs/dbraw/zinc/98/60/68/1076986068.db2.gz WBIXJCPECWEDMK-GOSISDBHSA-N 1 2 412.494 2.218 20 30 HEEDLO CC(C)CO[C@H](C)c1noc(CON=C(N)c2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000744445532 1077398010 /nfs/dbraw/zinc/39/80/10/1077398010.db2.gz QKUVPGUACQNRTL-MRXNPFEDSA-N 1 2 417.510 2.473 20 30 HEEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccc(F)cc2F)N(CCCF)C1=O ZINC000767739643 1080059943 /nfs/dbraw/zinc/05/99/43/1080059943.db2.gz RNGALQSWLKEOEP-OAHLLOKOSA-N 1 2 416.469 2.324 20 30 HEEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2ccc(F)cc2F)N(CCCF)C1=O ZINC000767739643 1080059952 /nfs/dbraw/zinc/05/99/52/1080059952.db2.gz RNGALQSWLKEOEP-OAHLLOKOSA-N 1 2 416.469 2.324 20 30 HEEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2C#N)N(CCCF)C1=O ZINC000767733656 1080069489 /nfs/dbraw/zinc/06/94/89/1080069489.db2.gz USCIOFHTMHJOID-KRWDZBQOSA-N 1 2 419.526 2.307 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccccc2C#N)N(CCCF)C1=O ZINC000767733656 1080069496 /nfs/dbraw/zinc/06/94/96/1080069496.db2.gz USCIOFHTMHJOID-KRWDZBQOSA-N 1 2 419.526 2.307 20 30 HEEDLO C#CCOc1cccc(NC(=O)N2CC[N@@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)c1 ZINC000769233400 1081011134 /nfs/dbraw/zinc/01/11/34/1081011134.db2.gz BFXKUMCZUQZFBH-QGZVFWFLSA-N 1 2 402.495 2.371 20 30 HEEDLO C#CCOc1cccc(NC(=O)N2CC[N@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)c1 ZINC000769233400 1081011146 /nfs/dbraw/zinc/01/11/46/1081011146.db2.gz BFXKUMCZUQZFBH-QGZVFWFLSA-N 1 2 402.495 2.371 20 30 HEEDLO CCCc1cc(C#N)c(N2CCC3(CC2)C(=O)N(CCOC)CC[N@H+]3C)nc1Cl ZINC001164641959 719276835 /nfs/dbraw/zinc/27/68/35/719276835.db2.gz VLTYAHJDXHBYKL-UHFFFAOYSA-N 1 2 419.957 2.319 20 30 HEEDLO CCCc1cc(C#N)c(N2CCC3(CC2)C(=O)N(CCOC)CC[N@@H+]3C)nc1Cl ZINC001164641959 719276838 /nfs/dbraw/zinc/27/68/38/719276838.db2.gz VLTYAHJDXHBYKL-UHFFFAOYSA-N 1 2 419.957 2.319 20 30 HEEDLO Cc1nc(CN2CCOC[C@@]3(CN(c4[nH+]ccc5[nH]cc(C#N)c54)CCO3)C2)cs1 ZINC001164923063 721831143 /nfs/dbraw/zinc/83/11/43/721831143.db2.gz RIZBTQIXFTVYET-NRFANRHFSA-N 1 2 424.530 2.307 20 30 HEEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000769962676 1078654199 /nfs/dbraw/zinc/65/41/99/1078654199.db2.gz HHAYELOHORMXJM-INIZCTEOSA-N 1 2 407.536 2.152 20 30 HEEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000769962676 1078654202 /nfs/dbraw/zinc/65/42/02/1078654202.db2.gz HHAYELOHORMXJM-INIZCTEOSA-N 1 2 407.536 2.152 20 30 HEEDLO CCN(CC1CCN(c2cccc[nH+]2)CC1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000746330091 1078860848 /nfs/dbraw/zinc/86/08/48/1078860848.db2.gz NHDXHHMCVHUICL-QURGRASLSA-N 1 2 411.506 2.063 20 30 HEEDLO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CC[NH+](CC[S@@](C)=O)CC1 ZINC000746474302 1079027855 /nfs/dbraw/zinc/02/78/55/1079027855.db2.gz MMVZEDBTFJAZRN-WQIZZMQYSA-N 1 2 422.620 2.212 20 30 HEEDLO N#Cc1ccc(N2CC[C@H](OC(=O)C[C@H]3C[N@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741358140 1076483307 /nfs/dbraw/zinc/48/33/07/1076483307.db2.gz XAWZWIOKTSXTHD-VXKWHMMOSA-N 1 2 419.481 2.498 20 30 HEEDLO N#Cc1ccc(N2CC[C@H](OC(=O)C[C@H]3C[N@@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741358140 1076483322 /nfs/dbraw/zinc/48/33/22/1076483322.db2.gz XAWZWIOKTSXTHD-VXKWHMMOSA-N 1 2 419.481 2.498 20 30 HEEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2)N(Cc2cocn2)C1=O ZINC000741454549 1076538697 /nfs/dbraw/zinc/53/86/97/1076538697.db2.gz JYEBIWQKOIPHGF-KRWDZBQOSA-N 1 2 415.519 2.264 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccccc2)N(Cc2cocn2)C1=O ZINC000741454549 1076538702 /nfs/dbraw/zinc/53/87/02/1076538702.db2.gz JYEBIWQKOIPHGF-KRWDZBQOSA-N 1 2 415.519 2.264 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cc3cc(C(F)(F)F)ccc3n2C)CC1 ZINC000742642137 1076860628 /nfs/dbraw/zinc/86/06/28/1076860628.db2.gz OPTQSDGOZLOJAN-UHFFFAOYSA-N 1 2 420.435 2.094 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cc3cc(C(F)(F)F)ccc3n2C)CC1 ZINC000742642137 1076860629 /nfs/dbraw/zinc/86/06/29/1076860629.db2.gz OPTQSDGOZLOJAN-UHFFFAOYSA-N 1 2 420.435 2.094 20 30 HEEDLO CCOc1cccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CC)c1 ZINC000743736108 1077105192 /nfs/dbraw/zinc/10/51/92/1077105192.db2.gz NEADGSBUPZQDRO-QGZVFWFLSA-N 1 2 406.552 2.495 20 30 HEEDLO CCOc1cccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CC)c1 ZINC000743736108 1077105202 /nfs/dbraw/zinc/10/52/02/1077105202.db2.gz NEADGSBUPZQDRO-QGZVFWFLSA-N 1 2 406.552 2.495 20 30 HEEDLO CC(C)CO[C@@H](C)c1noc(CON=C(N)c2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000744445530 1077397914 /nfs/dbraw/zinc/39/79/14/1077397914.db2.gz QKUVPGUACQNRTL-INIZCTEOSA-N 1 2 417.510 2.473 20 30 HEEDLO CN(C)c1ccc(C=[NH+]Nc2ccccc2S(=O)(=O)N2CCOCC2)cc1F ZINC000745200812 1077772431 /nfs/dbraw/zinc/77/24/31/1077772431.db2.gz MNESZWBTLRBXFS-UHFFFAOYSA-N 1 2 406.483 2.359 20 30 HEEDLO N#Cc1ccc(OCCCOC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000767535918 1079936323 /nfs/dbraw/zinc/93/63/23/1079936323.db2.gz CYUZMDMVUUYXKL-UHFFFAOYSA-N 1 2 422.485 2.394 20 30 HEEDLO Cc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)cc1F ZINC000767738564 1080059421 /nfs/dbraw/zinc/05/94/21/1080059421.db2.gz YASKGHMRRZBNEK-INIZCTEOSA-N 1 2 412.506 2.493 20 30 HEEDLO Cc1ccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)cc1F ZINC000767738564 1080059430 /nfs/dbraw/zinc/05/94/30/1080059430.db2.gz YASKGHMRRZBNEK-INIZCTEOSA-N 1 2 412.506 2.493 20 30 HEEDLO CCOC(=O)c1ccc(S(=O)(=O)NN=C2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000767797266 1080100441 /nfs/dbraw/zinc/10/04/41/1080100441.db2.gz QJXOEYADMMSOHF-UHFFFAOYSA-N 1 2 402.476 2.193 20 30 HEEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(C)c(Cl)c(C)c1C#N ZINC001164702659 719840740 /nfs/dbraw/zinc/84/07/40/719840740.db2.gz OOTWCEXBNMAHFG-QRWLVFNGSA-N 1 2 406.914 2.456 20 30 HEEDLO CC(C)c1ccc(C#N)c(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)n1 ZINC001164825272 720435568 /nfs/dbraw/zinc/43/55/68/720435568.db2.gz QYSIFRIUJRBQJA-IBGZPJMESA-N 1 2 424.549 2.263 20 30 HEEDLO N#Cc1c2c(cnc1N1CCO[C@@]3(C1)COCC[N@H+](Cc1cccnc1)C3)CCCC2 ZINC001164914326 721800918 /nfs/dbraw/zinc/80/09/18/721800918.db2.gz LUDRNOBAWHSYFK-DEOSSOPVSA-N 1 2 419.529 2.335 20 30 HEEDLO N#Cc1c2c(cnc1N1CCO[C@@]3(C1)COCC[N@@H+](Cc1cccnc1)C3)CCCC2 ZINC001164914326 721800919 /nfs/dbraw/zinc/80/09/19/721800919.db2.gz LUDRNOBAWHSYFK-DEOSSOPVSA-N 1 2 419.529 2.335 20 30 HEEDLO CC[C@@H](C#N)Oc1cc(CNC(=O)N2CCC[C@@H]2C[NH+]2CCOCC2)ccc1OC ZINC000745818575 1078659899 /nfs/dbraw/zinc/65/98/99/1078659899.db2.gz BFHOHTNLIPERIL-MOPGFXCFSA-N 1 2 416.522 2.382 20 30 HEEDLO CC[C@H](C#N)Oc1cc(CNC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)ccc1OC ZINC000745818577 1078659924 /nfs/dbraw/zinc/65/99/24/1078659924.db2.gz BFHOHTNLIPERIL-RBUKOAKNSA-N 1 2 416.522 2.382 20 30 HEEDLO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C[C@H]1C ZINC000766364062 1078925553 /nfs/dbraw/zinc/92/55/53/1078925553.db2.gz KLUBMGOOBZJPEW-MKKJUKBOSA-N 1 2 421.567 2.446 20 30 HEEDLO CC[N@H+]1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C[C@H]1C ZINC000766364062 1078925559 /nfs/dbraw/zinc/92/55/59/1078925559.db2.gz KLUBMGOOBZJPEW-MKKJUKBOSA-N 1 2 421.567 2.446 20 30 HEEDLO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCN(C(=O)Cc2ccccc2)CC1 ZINC000739837733 1076087570 /nfs/dbraw/zinc/08/75/70/1076087570.db2.gz PJGIYCSBUNJHPT-UHFFFAOYSA-N 1 2 400.486 2.470 20 30 HEEDLO N#Cc1ccc(CNC(=O)COC(=O)C[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000741358149 1076483214 /nfs/dbraw/zinc/48/32/14/1076483214.db2.gz XGFGFQZIFVTXID-NRFANRHFSA-N 1 2 407.470 2.009 20 30 HEEDLO N#Cc1ccc(CNC(=O)COC(=O)C[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000741358149 1076483217 /nfs/dbraw/zinc/48/32/17/1076483217.db2.gz XGFGFQZIFVTXID-NRFANRHFSA-N 1 2 407.470 2.009 20 30 HEEDLO N#CCCN(C(=O)COC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000741385652 1076509763 /nfs/dbraw/zinc/50/97/63/1076509763.db2.gz SSSMAEXCNUUWEL-NRFANRHFSA-N 1 2 407.470 2.377 20 30 HEEDLO N#CCCN(C(=O)COC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000741385652 1076509767 /nfs/dbraw/zinc/50/97/67/1076509767.db2.gz SSSMAEXCNUUWEL-NRFANRHFSA-N 1 2 407.470 2.377 20 30 HEEDLO C#Cc1cccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CCC)c1 ZINC000741450220 1076532771 /nfs/dbraw/zinc/53/27/71/1076532771.db2.gz UXJORJWGNJYKHU-GOSISDBHSA-N 1 2 400.548 2.467 20 30 HEEDLO C#Cc1cccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CCC)c1 ZINC000741450220 1076532775 /nfs/dbraw/zinc/53/27/75/1076532775.db2.gz UXJORJWGNJYKHU-GOSISDBHSA-N 1 2 400.548 2.467 20 30 HEEDLO CCn1cc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CC2CCC2)cn1 ZINC000741449464 1076532989 /nfs/dbraw/zinc/53/29/89/1076532989.db2.gz MRJPJBMWTJBOCQ-KRWDZBQOSA-N 1 2 420.583 2.093 20 30 HEEDLO CCn1cc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CC2CCC2)cn1 ZINC000741449464 1076532994 /nfs/dbraw/zinc/53/29/94/1076532994.db2.gz MRJPJBMWTJBOCQ-KRWDZBQOSA-N 1 2 420.583 2.093 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2C2CC2)cc1 ZINC000741454068 1076538401 /nfs/dbraw/zinc/53/84/01/1076538401.db2.gz HUIIODDATDSCKI-KRWDZBQOSA-N 1 2 404.536 2.247 20 30 HEEDLO COc1ccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2C2CC2)cc1 ZINC000741454068 1076538405 /nfs/dbraw/zinc/53/84/05/1076538405.db2.gz HUIIODDATDSCKI-KRWDZBQOSA-N 1 2 404.536 2.247 20 30 HEEDLO Cc1ccccc1C[C@H](C)NC(=O)CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000742357153 1076829816 /nfs/dbraw/zinc/82/98/16/1076829816.db2.gz PLPASOCYKOGXGH-IBGZPJMESA-N 1 2 424.545 2.212 20 30 HEEDLO NC(=NOCC(=O)N(C1CC1)C1CCCC1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000742356866 1076829945 /nfs/dbraw/zinc/82/99/45/1076829945.db2.gz JEEMSKDOBFHRKO-UHFFFAOYSA-N 1 2 400.523 2.089 20 30 HEEDLO C[C@H](CC(=O)Nc1ccccc1-n1cc[nH+]c1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742527813 1076848069 /nfs/dbraw/zinc/84/80/69/1076848069.db2.gz NNVNAGLEZTZXKM-CQSZACIVSA-N 1 2 409.471 2.328 20 30 HEEDLO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](Cc2[nH+]ccn2C)c2ccccc2)c1 ZINC000742859070 1076889605 /nfs/dbraw/zinc/88/96/05/1076889605.db2.gz SMZUKUCOCPRCMR-HXUWFJFHSA-N 1 2 422.510 2.045 20 30 HEEDLO N#CCCN(CC[NH+]1CCOCC1)Cc1cc2ccccc2nc1N1CCOCC1 ZINC000771930569 1079578226 /nfs/dbraw/zinc/57/82/26/1079578226.db2.gz MHLDGDZMQWBGFL-UHFFFAOYSA-N 1 2 409.534 2.119 20 30 HEEDLO N#CCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000746520718 1079647619 /nfs/dbraw/zinc/64/76/19/1079647619.db2.gz QZJNLHAXQTURGK-NRFANRHFSA-N 1 2 409.486 2.447 20 30 HEEDLO CCOC(=O)CON=C(C(=O)Nc1cccc(-c2[nH]c(C)c(C)[nH+]2)c1)c1cc[nH]n1 ZINC000772144359 1079726209 /nfs/dbraw/zinc/72/62/09/1079726209.db2.gz BGAYNYGYSOIKHG-UHFFFAOYSA-N 1 2 410.434 2.339 20 30 HEEDLO CCOC(=O)CON=C(C(=O)Nc1cccc(-c2[nH]c(C)c(C)[nH+]2)c1)c1ccn[nH]1 ZINC000772144359 1079726216 /nfs/dbraw/zinc/72/62/16/1079726216.db2.gz BGAYNYGYSOIKHG-UHFFFAOYSA-N 1 2 410.434 2.339 20 30 HEEDLO N#Cc1cccc(-c2nnc(C[NH+]3CCC(Oc4ccnc(C(N)=O)c4)CC3)o2)c1 ZINC000772336680 1079829829 /nfs/dbraw/zinc/82/98/29/1079829829.db2.gz SRARCNQGGYRZCB-UHFFFAOYSA-N 1 2 404.430 2.146 20 30 HEEDLO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCc1ccc(-n2cc[nH+]c2)cc1 ZINC000767627187 1080004002 /nfs/dbraw/zinc/00/40/02/1080004002.db2.gz LTXDJWVBGHMEIY-HNNXBMFYSA-N 1 2 410.455 2.154 20 30 HEEDLO Cc1cc(Cl)nc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1C#N ZINC001164913599 721769713 /nfs/dbraw/zinc/76/97/13/721769713.db2.gz YGSGFNOEDGTVCS-OAQYLSRUSA-N 1 2 413.909 2.418 20 30 HEEDLO Cc1cc(Cl)nc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1C#N ZINC001164913599 721769717 /nfs/dbraw/zinc/76/97/17/721769717.db2.gz YGSGFNOEDGTVCS-OAQYLSRUSA-N 1 2 413.909 2.418 20 30 HEEDLO N#CCc1cnc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c(Cl)c1 ZINC001164913206 721798513 /nfs/dbraw/zinc/79/85/13/721798513.db2.gz BCTNIUOFHRJDCC-NRFANRHFSA-N 1 2 413.909 2.304 20 30 HEEDLO N#CCc1cnc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c(Cl)c1 ZINC001164913206 721798514 /nfs/dbraw/zinc/79/85/14/721798514.db2.gz BCTNIUOFHRJDCC-NRFANRHFSA-N 1 2 413.909 2.304 20 30 HEEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NCc1cccs1 ZINC001109826715 1079220193 /nfs/dbraw/zinc/22/01/93/1079220193.db2.gz UZGFNXCPKAESAR-VTRWRZSMSA-N 1 2 403.548 2.067 20 30 HEEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NCc1cccs1 ZINC001109826715 1079220203 /nfs/dbraw/zinc/22/02/03/1079220203.db2.gz UZGFNXCPKAESAR-VTRWRZSMSA-N 1 2 403.548 2.067 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cc(C(F)(F)F)ccc2OCC=C)CC1 ZINC000739719822 1076078545 /nfs/dbraw/zinc/07/85/45/1076078545.db2.gz CIHZNYXWXNTKAA-UHFFFAOYSA-N 1 2 423.435 2.168 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cc(C(F)(F)F)ccc2OCC=C)CC1 ZINC000739719822 1076078552 /nfs/dbraw/zinc/07/85/52/1076078552.db2.gz CIHZNYXWXNTKAA-UHFFFAOYSA-N 1 2 423.435 2.168 20 30 HEEDLO COC(=O)[C@H](c1ccc(C#N)cc1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000739905853 1076092020 /nfs/dbraw/zinc/09/20/20/1076092020.db2.gz YXVBLSFPYYJXSK-QFIPXVFZSA-N 1 2 407.470 2.361 20 30 HEEDLO CCn1cc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CC2CCC2)cn1 ZINC000741449465 1076533046 /nfs/dbraw/zinc/53/30/46/1076533046.db2.gz MRJPJBMWTJBOCQ-QGZVFWFLSA-N 1 2 420.583 2.093 20 30 HEEDLO CCn1cc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CC2CCC2)cn1 ZINC000741449465 1076533051 /nfs/dbraw/zinc/53/30/51/1076533051.db2.gz MRJPJBMWTJBOCQ-QGZVFWFLSA-N 1 2 420.583 2.093 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)/C=C(/C)c2ccccc2C(F)(F)F)CC1 ZINC000742068539 1076733398 /nfs/dbraw/zinc/73/33/98/1076733398.db2.gz UDMBREINJMAQTA-PEZBUJJGSA-N 1 2 407.436 2.392 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)/C=C(/C)c2ccccc2C(F)(F)F)CC1 ZINC000742068539 1076733403 /nfs/dbraw/zinc/73/34/03/1076733403.db2.gz UDMBREINJMAQTA-PEZBUJJGSA-N 1 2 407.436 2.392 20 30 HEEDLO C[C@H](CC(=O)NCc1ccccc1-n1cc[nH+]c1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000743321144 1077028303 /nfs/dbraw/zinc/02/83/03/1077028303.db2.gz SMVXSGDAXPEJKF-OAHLLOKOSA-N 1 2 423.498 2.006 20 30 HEEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1cc[nH+]c(N2CCCCC2)c1 ZINC000743889504 1077183090 /nfs/dbraw/zinc/18/30/90/1077183090.db2.gz NWCYCLWTMNBJOQ-UHFFFAOYSA-N 1 2 410.449 2.478 20 30 HEEDLO COc1ccccc1N(CCC#N)C(=O)[C@H](C)OC(=O)C[N@H+](C)[C@H]1CCSC1 ZINC000767119206 1079687578 /nfs/dbraw/zinc/68/75/78/1079687578.db2.gz ZHNHVEGNQFPUPA-HOTGVXAUSA-N 1 2 405.520 2.311 20 30 HEEDLO COc1ccccc1N(CCC#N)C(=O)[C@H](C)OC(=O)C[N@@H+](C)[C@H]1CCSC1 ZINC000767119206 1079687585 /nfs/dbraw/zinc/68/75/85/1079687585.db2.gz ZHNHVEGNQFPUPA-HOTGVXAUSA-N 1 2 405.520 2.311 20 30 HEEDLO C#Cc1cccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767734795 1080069965 /nfs/dbraw/zinc/06/99/65/1080069965.db2.gz OCRFZLMKJJXFTC-GOSISDBHSA-N 1 2 418.538 2.417 20 30 HEEDLO C#Cc1cccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767734795 1080069973 /nfs/dbraw/zinc/06/99/73/1080069973.db2.gz OCRFZLMKJJXFTC-GOSISDBHSA-N 1 2 418.538 2.417 20 30 HEEDLO C=CCn1c(=O)c2ccc(C(=O)N(CC[NH+](C)C)Cc3ccccn3)cc2[nH]c1=S ZINC000769336582 1081042957 /nfs/dbraw/zinc/04/29/57/1081042957.db2.gz OBQJEJUXBBKDSR-UHFFFAOYSA-N 1 2 423.542 2.470 20 30 HEEDLO C=CCS(=O)(=O)CCNC(=O)NC[C@@H](c1cccc(C(F)(F)F)c1)[NH+](C)C ZINC000769519781 1081106176 /nfs/dbraw/zinc/10/61/76/1081106176.db2.gz OWVQXIFAHVSYPZ-HNNXBMFYSA-N 1 2 407.458 2.208 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nccc(C)c4C#N)CC3)C2=O)cs1 ZINC001164824154 720360953 /nfs/dbraw/zinc/36/09/53/720360953.db2.gz JVVDMNWHHKGCHS-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nccc(C)c4C#N)CC3)C2=O)cs1 ZINC001164824154 720360960 /nfs/dbraw/zinc/36/09/60/720360960.db2.gz JVVDMNWHHKGCHS-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO N#Cc1cc(Cl)ncc1C(F)(F)N1CCCn2nnc(Cn3cc[nH+]c3)c2C1 ZINC001164832085 720397895 /nfs/dbraw/zinc/39/78/95/720397895.db2.gz ZFDFGJMKUMDQQC-UHFFFAOYSA-N 1 2 404.812 2.398 20 30 HEEDLO N#Cc1cc2c(nc1N1CCO[C@]3(C1)COCC[N@H+](Cc1cccnc1)C3)CCCC2 ZINC001164914953 721794084 /nfs/dbraw/zinc/79/40/84/721794084.db2.gz SADCUAGLFHGFIC-XMMPIXPASA-N 1 2 419.529 2.335 20 30 HEEDLO N#Cc1cc2c(nc1N1CCO[C@]3(C1)COCC[N@@H+](Cc1cccnc1)C3)CCCC2 ZINC001164914953 721794090 /nfs/dbraw/zinc/79/40/90/721794090.db2.gz SADCUAGLFHGFIC-XMMPIXPASA-N 1 2 419.529 2.335 20 30 HEEDLO N#CCc1cnc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c(Cl)c1 ZINC001164913207 721798225 /nfs/dbraw/zinc/79/82/25/721798225.db2.gz BCTNIUOFHRJDCC-OAQYLSRUSA-N 1 2 413.909 2.304 20 30 HEEDLO N#CCc1cnc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c(Cl)c1 ZINC001164913207 721798228 /nfs/dbraw/zinc/79/82/28/721798228.db2.gz BCTNIUOFHRJDCC-OAQYLSRUSA-N 1 2 413.909 2.304 20 30 HEEDLO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CCC(O)(c3ccccc3Cl)CC2)CC1 ZINC000769817461 1078575168 /nfs/dbraw/zinc/57/51/68/1078575168.db2.gz VAZQSUMOMXWGCV-FQEVSTJZSA-N 1 2 418.969 2.316 20 30 HEEDLO Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)C1 ZINC000770797352 1079021160 /nfs/dbraw/zinc/02/11/60/1079021160.db2.gz YDLPEEWKMDZCPR-OWCLPIDISA-N 1 2 402.499 2.068 20 30 HEEDLO N#Cc1c2c(cn(CN3CC[NH+]([C@H](CO)c4ccc(Cl)cc4)CC3)c1=O)CCC2 ZINC000766620107 1079196608 /nfs/dbraw/zinc/19/66/08/1079196608.db2.gz POZGDSNWRCWCAM-OAQYLSRUSA-N 1 2 412.921 2.171 20 30 HEEDLO C[C@@H]1CN(c2cccc(C[N@H+](C)CC(=O)Nc3sccc3C#N)c2)S(=O)(=O)C1 ZINC001169813470 1079430609 /nfs/dbraw/zinc/43/06/09/1079430609.db2.gz XEDQYSPTPVSJDQ-CQSZACIVSA-N 1 2 418.544 2.476 20 30 HEEDLO C[C@@H]1CN(c2cccc(C[N@@H+](C)CC(=O)Nc3sccc3C#N)c2)S(=O)(=O)C1 ZINC001169813470 1079430614 /nfs/dbraw/zinc/43/06/14/1079430614.db2.gz XEDQYSPTPVSJDQ-CQSZACIVSA-N 1 2 418.544 2.476 20 30 HEEDLO COC(=O)[C@@H](c1ccc(C#N)cc1)N(C)CC[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000739916255 1076092550 /nfs/dbraw/zinc/09/25/50/1076092550.db2.gz WEEDMYGXKWXGDI-LJQANCHMSA-N 1 2 416.522 2.257 20 30 HEEDLO N#Cc1ccc(N2CC[C@H](OC(=O)[C@@H]3C[N@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741383066 1076506551 /nfs/dbraw/zinc/50/65/51/1076506551.db2.gz RZWYFGQHMOXWLN-SFTDATJTSA-N 1 2 405.454 2.108 20 30 HEEDLO N#Cc1ccc(N2CC[C@H](OC(=O)[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741383066 1076506555 /nfs/dbraw/zinc/50/65/55/1076506555.db2.gz RZWYFGQHMOXWLN-SFTDATJTSA-N 1 2 405.454 2.108 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2C2CCC2)cn1 ZINC000741449791 1076533066 /nfs/dbraw/zinc/53/30/66/1076533066.db2.gz QGWFUMLRRRJTQN-INIZCTEOSA-N 1 2 419.551 2.032 20 30 HEEDLO COc1ccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2C2CCC2)cn1 ZINC000741449791 1076533071 /nfs/dbraw/zinc/53/30/71/1076533071.db2.gz QGWFUMLRRRJTQN-INIZCTEOSA-N 1 2 419.551 2.032 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000742066523 1076733000 /nfs/dbraw/zinc/73/30/00/1076733000.db2.gz ABKACXAJQFDRLL-ROUUACIJSA-N 1 2 408.329 2.381 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000742066523 1076733007 /nfs/dbraw/zinc/73/30/07/1076733007.db2.gz ABKACXAJQFDRLL-ROUUACIJSA-N 1 2 408.329 2.381 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccccc2C(F)(F)F)NC1=O ZINC000743277158 1077015458 /nfs/dbraw/zinc/01/54/58/1077015458.db2.gz JXPNSCPQFGFXMH-CYBMUJFWSA-N 1 2 402.442 2.383 20 30 HEEDLO C#CCOc1ccc(NC(=O)C(=O)NC2CC[NH+](c3ccc(N(C)C)cc3)CC2)cc1 ZINC000743944340 1077238636 /nfs/dbraw/zinc/23/86/36/1077238636.db2.gz GACMVMAWIAFIBD-UHFFFAOYSA-N 1 2 420.513 2.488 20 30 HEEDLO C#CCC[NH+]1CCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)CC1 ZINC000744366162 1077372401 /nfs/dbraw/zinc/37/24/01/1077372401.db2.gz DWRCYGSWPLIYSH-UHFFFAOYSA-N 1 2 409.559 2.463 20 30 HEEDLO N#Cc1cccnc1NCCNc1cc(NCCNc2ncccc2C#N)[nH+]cn1 ZINC000772002205 1079642989 /nfs/dbraw/zinc/64/29/89/1079642989.db2.gz SUFJFSKYSCEDGJ-UHFFFAOYSA-N 1 2 400.450 2.058 20 30 HEEDLO COc1ccc(N2CC[NH+](CCNS(=O)(=O)CC3(C#N)CCCCC3)CC2)cc1 ZINC000772663107 1080006381 /nfs/dbraw/zinc/00/63/81/1080006381.db2.gz KOSFVPRTRKTYMS-UHFFFAOYSA-N 1 2 420.579 2.211 20 30 HEEDLO NC(=NOCCOCC(F)(F)C(F)(F)F)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000786743355 1080789318 /nfs/dbraw/zinc/78/93/18/1080789318.db2.gz ZTARPWNBMHMXMI-UHFFFAOYSA-N 1 2 411.371 2.370 20 30 HEEDLO C#Cc1cccc(NC(=O)C[N@@H+](C)Cc2ccc(OCC(=O)NCC)c(OC)c2)c1 ZINC000768915831 1080855317 /nfs/dbraw/zinc/85/53/17/1080855317.db2.gz PEYZUJXADFDNHI-UHFFFAOYSA-N 1 2 409.486 2.262 20 30 HEEDLO C#Cc1cccc(NC(=O)C[N@H+](C)Cc2ccc(OCC(=O)NCC)c(OC)c2)c1 ZINC000768915831 1080855323 /nfs/dbraw/zinc/85/53/23/1080855323.db2.gz PEYZUJXADFDNHI-UHFFFAOYSA-N 1 2 409.486 2.262 20 30 HEEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(C#N)c(Cl)cc3Cl)CC2)C1=O ZINC001164644516 719283072 /nfs/dbraw/zinc/28/30/72/719283072.db2.gz MSDCLBSRMVEWBQ-UHFFFAOYSA-N 1 2 412.321 2.019 20 30 HEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(C#N)c(Cl)cc3Cl)CC2)C1=O ZINC001164644516 719283073 /nfs/dbraw/zinc/28/30/73/719283073.db2.gz MSDCLBSRMVEWBQ-UHFFFAOYSA-N 1 2 412.321 2.019 20 30 HEEDLO COC(=O)CCC[NH+]1CCC(=NNc2nc(=O)c3cnn(C(C)(C)C)c3[nH]2)CC1 ZINC000769813235 1078573790 /nfs/dbraw/zinc/57/37/90/1078573790.db2.gz QMCZLYUZCOYOED-UHFFFAOYSA-N 1 2 403.487 2.104 20 30 HEEDLO NC(=NOCc1nc(Cc2ccccc2)no1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000746049809 1078758156 /nfs/dbraw/zinc/75/81/56/1078758156.db2.gz BVEVNUSGIDWPOB-UHFFFAOYSA-N 1 2 407.474 2.330 20 30 HEEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)N(C)Cc1cccs1 ZINC001109735629 1079033672 /nfs/dbraw/zinc/03/36/72/1079033672.db2.gz PFOJUQPWFVEFPP-IQRFUGTFSA-N 1 2 403.548 2.019 20 30 HEEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)N(C)Cc1cccs1 ZINC001109735629 1079033679 /nfs/dbraw/zinc/03/36/79/1079033679.db2.gz PFOJUQPWFVEFPP-IQRFUGTFSA-N 1 2 403.548 2.019 20 30 HEEDLO COc1cc(C#N)ccc1NC(=O)N1CC[N@H+](C)C[C@@H]1CNC(=O)OC(C)(C)C ZINC000766249648 1076148181 /nfs/dbraw/zinc/14/81/81/1076148181.db2.gz KJAGCMGGSJJUQT-HNNXBMFYSA-N 1 2 403.483 2.239 20 30 HEEDLO COc1cc(C#N)ccc1NC(=O)N1CC[N@@H+](C)C[C@@H]1CNC(=O)OC(C)(C)C ZINC000766249648 1076148184 /nfs/dbraw/zinc/14/81/84/1076148184.db2.gz KJAGCMGGSJJUQT-HNNXBMFYSA-N 1 2 403.483 2.239 20 30 HEEDLO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000741358090 1076482995 /nfs/dbraw/zinc/48/29/95/1076482995.db2.gz XJEXFOSCDMKVIM-JLMWRMLUSA-N 1 2 401.507 2.264 20 30 HEEDLO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000741358090 1076482997 /nfs/dbraw/zinc/48/29/97/1076482997.db2.gz XJEXFOSCDMKVIM-JLMWRMLUSA-N 1 2 401.507 2.264 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2C2CCC2)cn1 ZINC000741449792 1076533100 /nfs/dbraw/zinc/53/31/00/1076533100.db2.gz QGWFUMLRRRJTQN-MRXNPFEDSA-N 1 2 419.551 2.032 20 30 HEEDLO COc1ccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2C2CCC2)cn1 ZINC000741449792 1076533103 /nfs/dbraw/zinc/53/31/03/1076533103.db2.gz QGWFUMLRRRJTQN-MRXNPFEDSA-N 1 2 419.551 2.032 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000742066524 1076732923 /nfs/dbraw/zinc/73/29/23/1076732923.db2.gz ABKACXAJQFDRLL-ZWKOTPCHSA-N 1 2 408.329 2.381 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000742066524 1076732927 /nfs/dbraw/zinc/73/29/27/1076732927.db2.gz ABKACXAJQFDRLL-ZWKOTPCHSA-N 1 2 408.329 2.381 20 30 HEEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1ccccc1Cn1cc[nH+]c1 ZINC000743881491 1077166272 /nfs/dbraw/zinc/16/62/72/1077166272.db2.gz AEPRBRAXNNNFNF-UHFFFAOYSA-N 1 2 406.417 2.337 20 30 HEEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCC[N@@H+]1CCc2sccc2C1 ZINC000743897171 1077209168 /nfs/dbraw/zinc/20/91/68/1077209168.db2.gz OIGDXPOZHZPBGW-UHFFFAOYSA-N 1 2 401.463 2.012 20 30 HEEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCC[N@H+]1CCc2sccc2C1 ZINC000743897171 1077209177 /nfs/dbraw/zinc/20/91/77/1077209177.db2.gz OIGDXPOZHZPBGW-UHFFFAOYSA-N 1 2 401.463 2.012 20 30 HEEDLO Cc1c(-c2cc(CON=C(N)c3ccc(C[NH+]4CCOCC4)cc3)on2)cnn1C ZINC000767096099 1079675919 /nfs/dbraw/zinc/67/59/19/1079675919.db2.gz KXJHWOCOXYIKCE-UHFFFAOYSA-N 1 2 410.478 2.053 20 30 HEEDLO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCc1ccc(-n2cc[nH+]c2)cc1 ZINC000767678640 1080035400 /nfs/dbraw/zinc/03/54/00/1080035400.db2.gz GAMQUEQXYIISTQ-OAHLLOKOSA-N 1 2 410.455 2.154 20 30 HEEDLO N#Cc1ccc(CNC(=O)COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)cc1 ZINC000785679717 1080158704 /nfs/dbraw/zinc/15/87/04/1080158704.db2.gz XRWKMKGEPCLKRM-UHFFFAOYSA-N 1 2 405.370 2.125 20 30 HEEDLO Cc1cccc(CC(=O)NC[C@@H]2CCn3ncc(C(=O)N4CC[NH+](C)CC4)c3C2)c1 ZINC000328605665 569418113 /nfs/dbraw/zinc/41/81/13/569418113.db2.gz OPIKEVFTQZLKFX-LJQANCHMSA-N 1 2 409.534 2.341 20 30 HEEDLO NC(=NOCC(=O)N[C@H]1CCCc2ccccc21)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000745450807 1078487393 /nfs/dbraw/zinc/48/73/93/1078487393.db2.gz QCNZGCIZBUZMGR-QFIPXVFZSA-N 1 2 422.529 2.350 20 30 HEEDLO O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)NCCNC(=O)C1N=CC=CC1=O ZINC000746020001 1078736818 /nfs/dbraw/zinc/73/68/18/1078736818.db2.gz GQXHVYSWLFJSLD-VHXPQNKSSA-N 1 2 418.497 2.331 20 30 HEEDLO C=CCNS(=O)(=O)c1cccc(C(=O)NCCn2c[nH+]cc2-c2ccccc2)c1 ZINC001169158236 1079168716 /nfs/dbraw/zinc/16/87/16/1079168716.db2.gz FDHDAOAYLBNALD-UHFFFAOYSA-N 1 2 410.499 2.444 20 30 HEEDLO C#CCNC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2sc(C)cc2C(=O)OCC)CC1 ZINC000739912506 1079329744 /nfs/dbraw/zinc/32/97/44/1079329744.db2.gz LZPWBLCQQMVNFK-CQSZACIVSA-N 1 2 405.520 2.022 20 30 HEEDLO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc(-n3cc[nH+]c3)ccn2)cc1 ZINC000771472803 1079350854 /nfs/dbraw/zinc/35/08/54/1079350854.db2.gz IXKFIARSORATCL-CLCOLTQESA-N 1 2 424.486 2.332 20 30 HEEDLO N#Cc1cccc(NC(=O)C2CC[NH+](CN3C(=O)C[C@]4(CCSC4)C3=O)CC2)c1 ZINC000738120021 1075967559 /nfs/dbraw/zinc/96/75/59/1075967559.db2.gz JEQYEFMWXFTQJB-NRFANRHFSA-N 1 2 412.515 2.048 20 30 HEEDLO N#Cc1cccc(CNC(=O)COC(=O)C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c1 ZINC000741350840 1076491664 /nfs/dbraw/zinc/49/16/64/1076491664.db2.gz BSVNLHAWUGQRMT-OAQYLSRUSA-N 1 2 407.470 2.009 20 30 HEEDLO N#Cc1cccc(CNC(=O)COC(=O)C[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c1 ZINC000741350840 1076491668 /nfs/dbraw/zinc/49/16/68/1076491668.db2.gz BSVNLHAWUGQRMT-OAQYLSRUSA-N 1 2 407.470 2.009 20 30 HEEDLO N#Cc1ccc(N2CC[C@@H](OC(=O)[C@@H]3C[N@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741383065 1076506601 /nfs/dbraw/zinc/50/66/01/1076506601.db2.gz RZWYFGQHMOXWLN-RTWAWAEBSA-N 1 2 405.454 2.108 20 30 HEEDLO N#Cc1ccc(N2CC[C@@H](OC(=O)[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741383065 1076506607 /nfs/dbraw/zinc/50/66/07/1076506607.db2.gz RZWYFGQHMOXWLN-RTWAWAEBSA-N 1 2 405.454 2.108 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccc(C(F)(F)F)cc2)NC1=O ZINC000743277124 1077015347 /nfs/dbraw/zinc/01/53/47/1077015347.db2.gz ISPGAUBIJLOHIG-ZDUSSCGKSA-N 1 2 402.442 2.383 20 30 HEEDLO COc1ccccc1N(CCC#N)C(=O)[C@@H](C)OC(=O)C[N@H+](C)[C@@H]1CCSC1 ZINC000767119208 1079687646 /nfs/dbraw/zinc/68/76/46/1079687646.db2.gz ZHNHVEGNQFPUPA-HZPDHXFCSA-N 1 2 405.520 2.311 20 30 HEEDLO COc1ccccc1N(CCC#N)C(=O)[C@@H](C)OC(=O)C[N@@H+](C)[C@@H]1CCSC1 ZINC000767119208 1079687649 /nfs/dbraw/zinc/68/76/49/1079687649.db2.gz ZHNHVEGNQFPUPA-HZPDHXFCSA-N 1 2 405.520 2.311 20 30 HEEDLO C#CC[NH+]1CCC(C(=O)OCC(=O)N=c2cc[nH]n2Cc2ccc(C(C)C)cc2)CC1 ZINC000772134044 1079722913 /nfs/dbraw/zinc/72/29/13/1079722913.db2.gz QNIIWEZZMVMOHX-UHFFFAOYSA-N 1 2 422.529 2.304 20 30 HEEDLO N#CCOc1ccc(COC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000767537304 1079937612 /nfs/dbraw/zinc/93/76/12/1079937612.db2.gz JBMWJQHHRLRKEE-UHFFFAOYSA-N 1 2 408.458 2.156 20 30 HEEDLO C#CCC[NH+]1CCN(C(=O)c2nnn(Cc3ccc(C(F)(F)F)cc3)c2C)CC1 ZINC000787282316 1081090527 /nfs/dbraw/zinc/09/05/27/1081090527.db2.gz GNLQHGVEBZJJEQ-UHFFFAOYSA-N 1 2 405.424 2.435 20 30 HEEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccncc2)ccc1C#N ZINC001164707398 719866968 /nfs/dbraw/zinc/86/69/68/719866968.db2.gz SAZUESVJQACFLB-XXBNENTESA-N 1 2 421.501 2.248 20 30 HEEDLO N#Cc1cc(C(F)(F)N2CCCn3nnc(Cn4cc[nH+]c4)c3C2)cc(Cl)n1 ZINC001164831078 720397740 /nfs/dbraw/zinc/39/77/40/720397740.db2.gz UQGBSYLLYRFOND-UHFFFAOYSA-N 1 2 404.812 2.398 20 30 HEEDLO C=CCNc1ncc(C(=O)OCC(=O)N2CC[NH+](Cc3cccs3)CC2)s1 ZINC000770106358 1078728440 /nfs/dbraw/zinc/72/84/40/1078728440.db2.gz CEWLMRIEPDYMIB-UHFFFAOYSA-N 1 2 406.533 2.304 20 30 HEEDLO Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1 ZINC000770797349 1079021053 /nfs/dbraw/zinc/02/10/53/1079021053.db2.gz YDLPEEWKMDZCPR-OAGGEKHMSA-N 1 2 402.499 2.068 20 30 HEEDLO Cc1nc(C)c(CC(=O)OCCC#Cc2ccc(C[NH+]3CCOCC3)cc2)c(=O)[nH]1 ZINC000770857053 1079040964 /nfs/dbraw/zinc/04/09/64/1079040964.db2.gz AUCDJEHWSFFTBE-UHFFFAOYSA-N 1 2 409.486 2.159 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@@H](C)c2ccc(Br)cc2)CC1 ZINC000770952643 1079089068 /nfs/dbraw/zinc/08/90/68/1079089068.db2.gz OIZPPKUMZZEVTF-MRXNPFEDSA-N 1 2 420.351 2.226 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@@H](C)c2ccc(Br)cc2)CC1 ZINC000770952643 1079089076 /nfs/dbraw/zinc/08/90/76/1079089076.db2.gz OIZPPKUMZZEVTF-MRXNPFEDSA-N 1 2 420.351 2.226 20 30 HEEDLO N#Cc1cccc(CNC(=O)COC(=O)C[C@H]2C[N@H+](Cc3ccccc3)CCO2)c1 ZINC000741350838 1076491556 /nfs/dbraw/zinc/49/15/56/1076491556.db2.gz BSVNLHAWUGQRMT-NRFANRHFSA-N 1 2 407.470 2.009 20 30 HEEDLO N#Cc1cccc(CNC(=O)COC(=O)C[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c1 ZINC000741350838 1076491561 /nfs/dbraw/zinc/49/15/61/1076491561.db2.gz BSVNLHAWUGQRMT-NRFANRHFSA-N 1 2 407.470 2.009 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2C2CC2)cc1F ZINC000741448462 1076532758 /nfs/dbraw/zinc/53/27/58/1076532758.db2.gz AEDHOMHBARGXFL-KRWDZBQOSA-N 1 2 422.526 2.386 20 30 HEEDLO COc1ccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2C2CC2)cc1F ZINC000741448462 1076532764 /nfs/dbraw/zinc/53/27/64/1076532764.db2.gz AEDHOMHBARGXFL-KRWDZBQOSA-N 1 2 422.526 2.386 20 30 HEEDLO Cc1ccccc1C[C@@H](C)NC(=O)CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000742357155 1076829852 /nfs/dbraw/zinc/82/98/52/1076829852.db2.gz PLPASOCYKOGXGH-LJQANCHMSA-N 1 2 424.545 2.212 20 30 HEEDLO NC(=NOCC(=O)NC1(c2ccccc2)CCC1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000742357483 1076830264 /nfs/dbraw/zinc/83/02/64/1076830264.db2.gz WEHJBOVMXLXNMR-UHFFFAOYSA-N 1 2 422.529 2.351 20 30 HEEDLO C#CCNC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2sc(CC)cc2C(=O)OCC)CC1 ZINC000743843437 1077136343 /nfs/dbraw/zinc/13/63/43/1077136343.db2.gz QKIQYBQULMBPOP-CQSZACIVSA-N 1 2 419.547 2.276 20 30 HEEDLO C#CCC[NH+]1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)CC1 ZINC000744366616 1077369828 /nfs/dbraw/zinc/36/98/28/1077369828.db2.gz VSQJFGYYIBEZSF-UHFFFAOYSA-N 1 2 411.955 2.198 20 30 HEEDLO C#CCN1CCN(C(=O)C[N@H+]2CCc3sc(-c4csc(C)n4)cc3C2)CC1 ZINC000772330125 1079823074 /nfs/dbraw/zinc/82/30/74/1079823074.db2.gz KYLMNGAQORJKGM-UHFFFAOYSA-N 1 2 400.573 2.316 20 30 HEEDLO C#CCN1CCN(C(=O)C[N@@H+]2CCc3sc(-c4csc(C)n4)cc3C2)CC1 ZINC000772330125 1079823078 /nfs/dbraw/zinc/82/30/78/1079823078.db2.gz KYLMNGAQORJKGM-UHFFFAOYSA-N 1 2 400.573 2.316 20 30 HEEDLO C#Cc1cccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767734797 1080069791 /nfs/dbraw/zinc/06/97/91/1080069791.db2.gz OCRFZLMKJJXFTC-SFHVURJKSA-N 1 2 418.538 2.417 20 30 HEEDLO C#Cc1cccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767734797 1080069800 /nfs/dbraw/zinc/06/98/00/1080069800.db2.gz OCRFZLMKJJXFTC-SFHVURJKSA-N 1 2 418.538 2.417 20 30 HEEDLO C[C@@H](CC(=O)Nc1cccc(-n2cc[nH+]c2)c1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742549207 1080246075 /nfs/dbraw/zinc/24/60/75/1080246075.db2.gz YOSBBTAMOXQQCP-AWEZNQCLSA-N 1 2 409.471 2.328 20 30 HEEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(C)c(Cl)c(C)c1C#N ZINC001164702655 719840944 /nfs/dbraw/zinc/84/09/44/719840944.db2.gz OOTWCEXBNMAHFG-FOIQADDNSA-N 1 2 406.914 2.456 20 30 HEEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)cc(Cl)c1C#N ZINC001164700510 719877034 /nfs/dbraw/zinc/87/70/34/719877034.db2.gz DSZFHLFCDACKND-SGTLLEGYSA-N 1 2 413.305 2.493 20 30 HEEDLO CCOC(=O)c1cc(C)nc(N2CCC3(CC2)c2[nH+]cc(C)n2CCN3C)c1C#N ZINC001164916471 721814045 /nfs/dbraw/zinc/81/40/45/721814045.db2.gz FBPGFDZOYOCUOF-UHFFFAOYSA-N 1 2 408.506 2.384 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H](Oc2cccc(Cl)c2)C(C)C)CC1 ZINC000769778086 1078552343 /nfs/dbraw/zinc/55/23/43/1078552343.db2.gz NHLNWAIGFPQISD-FQEVSTJZSA-N 1 2 405.926 2.027 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H](Oc2cccc(Cl)c2)C(C)C)CC1 ZINC000769778086 1078552347 /nfs/dbraw/zinc/55/23/47/1078552347.db2.gz NHLNWAIGFPQISD-FQEVSTJZSA-N 1 2 405.926 2.027 20 30 HEEDLO N#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc3ccccc3c1)C2 ZINC001109858994 1079304394 /nfs/dbraw/zinc/30/43/94/1079304394.db2.gz JJQBRLGWLMLDAE-TWGBQZSLSA-N 1 2 402.498 2.305 20 30 HEEDLO N#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc3ccccc3c1)C2 ZINC001109858994 1079304402 /nfs/dbraw/zinc/30/44/02/1079304402.db2.gz JJQBRLGWLMLDAE-TWGBQZSLSA-N 1 2 402.498 2.305 20 30 HEEDLO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCN(CC(=O)Nc2ccccc2)CC1 ZINC000739840342 1076087642 /nfs/dbraw/zinc/08/76/42/1076087642.db2.gz ZLHNGSWBCFKDST-UHFFFAOYSA-N 1 2 415.501 2.339 20 30 HEEDLO CCn1c(=O)c2ccccc2nc1N[NH+]=Cc1c(N2CCOCC2)nc2ccccn21 ZINC000741812496 1076635384 /nfs/dbraw/zinc/63/53/84/1076635384.db2.gz VYZSLPJPMBTESC-UHFFFAOYSA-N 1 2 417.473 2.347 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)/C=C(\C)c2ccccc2C(F)(F)F)CC1 ZINC000742068536 1076733324 /nfs/dbraw/zinc/73/33/24/1076733324.db2.gz UDMBREINJMAQTA-JQIJEIRASA-N 1 2 407.436 2.392 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)/C=C(\C)c2ccccc2C(F)(F)F)CC1 ZINC000742068536 1076733332 /nfs/dbraw/zinc/73/33/32/1076733332.db2.gz UDMBREINJMAQTA-JQIJEIRASA-N 1 2 407.436 2.392 20 30 HEEDLO CN(CC1CCCCC1)C(=O)CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000742356402 1076830106 /nfs/dbraw/zinc/83/01/06/1076830106.db2.gz AUFRGGRLYOMBRA-UHFFFAOYSA-N 1 2 402.539 2.194 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccc(OC(F)(F)F)cc2)NC1=O ZINC000743276961 1077015413 /nfs/dbraw/zinc/01/54/13/1077015413.db2.gz FWDZAJJXWALWHD-ZDUSSCGKSA-N 1 2 418.441 2.262 20 30 HEEDLO COc1ccc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1C#N ZINC000743281595 1077016174 /nfs/dbraw/zinc/01/61/74/1077016174.db2.gz CUTIJKFBJPAAAC-SFQUDFHCSA-N 1 2 403.529 2.490 20 30 HEEDLO CCOc1cccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CC)c1 ZINC000743736107 1077105254 /nfs/dbraw/zinc/10/52/54/1077105254.db2.gz NEADGSBUPZQDRO-KRWDZBQOSA-N 1 2 406.552 2.495 20 30 HEEDLO CCOc1cccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CC)c1 ZINC000743736107 1077105265 /nfs/dbraw/zinc/10/52/65/1077105265.db2.gz NEADGSBUPZQDRO-KRWDZBQOSA-N 1 2 406.552 2.495 20 30 HEEDLO CCOc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2C2CC2)c1 ZINC000743736724 1077106885 /nfs/dbraw/zinc/10/68/85/1077106885.db2.gz SYONGFGQXFLRRF-QGZVFWFLSA-N 1 2 404.536 2.247 20 30 HEEDLO CCOc1cccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2C2CC2)c1 ZINC000743736724 1077106896 /nfs/dbraw/zinc/10/68/96/1077106896.db2.gz SYONGFGQXFLRRF-QGZVFWFLSA-N 1 2 404.536 2.247 20 30 HEEDLO C=CCNS(=O)(=O)c1cc(C(=O)NCC[NH+]2Cc3ccccc3C2)ccc1F ZINC000743921558 1077244001 /nfs/dbraw/zinc/24/40/01/1077244001.db2.gz NNIYGSPGGBZRNV-UHFFFAOYSA-N 1 2 403.479 2.036 20 30 HEEDLO Cc1cc[nH+]c(N2CCN(CC(=O)[C@@H](C#N)c3nc4ccccc4c(=O)[nH]3)CC2)c1 ZINC000767068531 1079639791 /nfs/dbraw/zinc/63/97/91/1079639791.db2.gz LYUDTWYJATZGKC-QGZVFWFLSA-N 1 2 402.458 2.037 20 30 HEEDLO Cc1ccc(F)c(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767732959 1080068409 /nfs/dbraw/zinc/06/84/09/1080068409.db2.gz LCEGCIYGHSASPM-INIZCTEOSA-N 1 2 412.506 2.493 20 30 HEEDLO Cc1ccc(F)c(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767732959 1080068416 /nfs/dbraw/zinc/06/84/16/1080068416.db2.gz LCEGCIYGHSASPM-INIZCTEOSA-N 1 2 412.506 2.493 20 30 HEEDLO C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NCc1cccs1 ZINC001109303950 1080587298 /nfs/dbraw/zinc/58/72/98/1080587298.db2.gz CCOYCEYTRALRRQ-IQRFUGTFSA-N 1 2 403.548 2.067 20 30 HEEDLO C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NCc1cccs1 ZINC001109303950 1080587304 /nfs/dbraw/zinc/58/73/04/1080587304.db2.gz CCOYCEYTRALRRQ-IQRFUGTFSA-N 1 2 403.548 2.067 20 30 HEEDLO CN(CCCn1cc[nH+]c1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000768965810 1080868458 /nfs/dbraw/zinc/86/84/58/1080868458.db2.gz DNTDSVZZAVFBGK-PYCFMQQDSA-N 1 2 418.523 2.250 20 30 HEEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)cc1C#N ZINC001164704093 719854556 /nfs/dbraw/zinc/85/45/56/719854556.db2.gz RCLRHKTXFBBPNV-UGSOOPFHSA-N 1 2 413.305 2.493 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc(C)cc4C#N)CC3)C2=O)cs1 ZINC001164826748 720359395 /nfs/dbraw/zinc/35/93/95/720359395.db2.gz YQNSRECKCLZIPC-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc(C)cc4C#N)CC3)C2=O)cs1 ZINC001164826748 720359402 /nfs/dbraw/zinc/35/94/02/720359402.db2.gz YQNSRECKCLZIPC-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO CC(C)(C)OC(=O)NCc1ccc(C(N)=[NH+]OCc2nnnn2C(C)(C)C)cc1 ZINC000769840947 1078602305 /nfs/dbraw/zinc/60/23/05/1078602305.db2.gz DKBLIQYUHGYBHR-UHFFFAOYSA-N 1 2 403.487 2.290 20 30 HEEDLO Cc1cc(NC(=O)CO[NH+]=C(N)c2ccc(CNC(=O)OC(C)(C)C)cc2)no1 ZINC000769844557 1078604337 /nfs/dbraw/zinc/60/43/37/1078604337.db2.gz YHEYWXASZBYRNI-UHFFFAOYSA-N 1 2 403.439 2.283 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1S/C(=N/Cc2cccc(C(F)(F)F)c2)NC1=O ZINC000746390563 1078892360 /nfs/dbraw/zinc/89/23/60/1078892360.db2.gz KEEUEINXRIMYOM-CQSZACIVSA-N 1 2 416.469 2.251 20 30 HEEDLO CCOC1CC(CNC(=O)Nc2ccccc2O[C@@H](C)C#N)([NH+]2CCOCC2)C1 ZINC000770651280 1078938570 /nfs/dbraw/zinc/93/85/70/1078938570.db2.gz AWQZUFOYCXVQTK-BQJIDLTASA-N 1 2 402.495 2.369 20 30 HEEDLO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1sccc1S(=O)(=O)Nc1cnn(C)c1 ZINC000770803433 1079024583 /nfs/dbraw/zinc/02/45/83/1079024583.db2.gz LJBBXMUHAQUOKN-AWEZNQCLSA-N 1 2 424.548 2.173 20 30 HEEDLO C[NH+]1CCN(C(=O)c2ccnc(NC3=C(Cl)C(=O)c4ccccc4C3=O)c2)CC1 ZINC001169046009 1079114648 /nfs/dbraw/zinc/11/46/48/1079114648.db2.gz QSBMAEBWTORXEL-UHFFFAOYSA-N 1 2 410.861 2.411 20 30 HEEDLO C#Cc1cccc(NC(=O)C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000766612684 1079171195 /nfs/dbraw/zinc/17/11/95/1079171195.db2.gz HMVOBARJWJWNOI-UHFFFAOYSA-N 1 2 410.905 2.198 20 30 HEEDLO N#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1cccc3ccccc31)C2 ZINC001109857783 1079301859 /nfs/dbraw/zinc/30/18/59/1079301859.db2.gz BBIYPNDQWACFKB-DSTKQXLTSA-N 1 2 402.498 2.305 20 30 HEEDLO N#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1cccc3ccccc31)C2 ZINC001109857783 1079301866 /nfs/dbraw/zinc/30/18/66/1079301866.db2.gz BBIYPNDQWACFKB-DSTKQXLTSA-N 1 2 402.498 2.305 20 30 HEEDLO C[N@H+](CCN1CCN(C(=O)OC(C)(C)C)CC1)CC(=O)Nc1sccc1C#N ZINC000738330890 1075982604 /nfs/dbraw/zinc/98/26/04/1075982604.db2.gz XBPOJXSPRWTQRJ-UHFFFAOYSA-N 1 2 407.540 2.043 20 30 HEEDLO C[N@@H+](CCN1CCN(C(=O)OC(C)(C)C)CC1)CC(=O)Nc1sccc1C#N ZINC000738330890 1075982606 /nfs/dbraw/zinc/98/26/06/1075982606.db2.gz XBPOJXSPRWTQRJ-UHFFFAOYSA-N 1 2 407.540 2.043 20 30 HEEDLO CCc1ccc(CNC(=O)CON=C(N)c2ccc(C[NH+]3CCOCC3)cc2)s1 ZINC000742357376 1076830435 /nfs/dbraw/zinc/83/04/35/1076830435.db2.gz WDUWFUSTOIJURS-UHFFFAOYSA-N 1 2 416.547 2.096 20 30 HEEDLO C[C@@H](CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742590692 1076853880 /nfs/dbraw/zinc/85/38/80/1076853880.db2.gz SWRWTUFNOAIXCJ-HNNXBMFYSA-N 1 2 423.498 2.006 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2cccc(C(F)(F)F)c2)NC1=O ZINC000743277838 1077015700 /nfs/dbraw/zinc/01/57/00/1077015700.db2.gz WCBJWHPDRRYXTL-ZDUSSCGKSA-N 1 2 402.442 2.383 20 30 HEEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1cc[nH+]c(N2CCCCC2)c1 ZINC000743888659 1077180715 /nfs/dbraw/zinc/18/07/15/1077180715.db2.gz BOBHRAXNEFSAIK-UHFFFAOYSA-N 1 2 410.449 2.478 20 30 HEEDLO CC(C)CNC(=O)C1CC[NH+](CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1 ZINC000744193000 1077337530 /nfs/dbraw/zinc/33/75/30/1077337530.db2.gz KKVXJAZFWIKCRG-UHFFFAOYSA-N 1 2 408.506 2.167 20 30 HEEDLO C#CCC[NH+]1CCN(C(=O)c2nnn(-c3cccc(Br)c3)c2C)CC1 ZINC000744364649 1077371990 /nfs/dbraw/zinc/37/19/90/1077371990.db2.gz WMUWUNVJXYUFKH-UHFFFAOYSA-N 1 2 402.296 2.119 20 30 HEEDLO CC[N@@H+]1CCCC[C@H]1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1CCCOC ZINC000745084258 1077736598 /nfs/dbraw/zinc/73/65/98/1077736598.db2.gz HRSOGDYFBMYLAY-SFHVURJKSA-N 1 2 404.511 2.369 20 30 HEEDLO CC[N@H+]1CCCC[C@H]1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1CCCOC ZINC000745084258 1077736612 /nfs/dbraw/zinc/73/66/12/1077736612.db2.gz HRSOGDYFBMYLAY-SFHVURJKSA-N 1 2 404.511 2.369 20 30 HEEDLO CC[N@@H+]1CCCC[C@@H]1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1CCCOC ZINC000745084257 1077736674 /nfs/dbraw/zinc/73/66/74/1077736674.db2.gz HRSOGDYFBMYLAY-GOSISDBHSA-N 1 2 404.511 2.369 20 30 HEEDLO CC[N@H+]1CCCC[C@@H]1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1CCCOC ZINC000745084257 1077736680 /nfs/dbraw/zinc/73/66/80/1077736680.db2.gz HRSOGDYFBMYLAY-GOSISDBHSA-N 1 2 404.511 2.369 20 30 HEEDLO C#CCN(Cc1ccc(F)cc1)C(=O)NCC1([NH+]2CCOCC2)CC(OCC)C1 ZINC000767896281 1080210294 /nfs/dbraw/zinc/21/02/94/1080210294.db2.gz NRRBGNHDONDAEO-UHFFFAOYSA-N 1 2 403.498 2.240 20 30 HEEDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)c2cn(CCCC#N)c3ccccc23)CC1 ZINC000767898639 1080220701 /nfs/dbraw/zinc/22/07/01/1080220701.db2.gz SEFAIHWTVWQSPB-UHFFFAOYSA-N 1 2 416.547 2.184 20 30 HEEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)cc1C#N ZINC001164704089 719854486 /nfs/dbraw/zinc/85/44/86/719854486.db2.gz RCLRHKTXFBBPNV-ACJLOTCBSA-N 1 2 413.305 2.493 20 30 HEEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)cc(Cl)c1C#N ZINC001164700511 719877293 /nfs/dbraw/zinc/87/72/93/719877293.db2.gz DSZFHLFCDACKND-XIKOKIGWSA-N 1 2 413.305 2.493 20 30 HEEDLO CCOC(=O)c1cc(C)nc(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)c1C#N ZINC001165009727 721699542 /nfs/dbraw/zinc/69/95/42/721699542.db2.gz CFXFGCVFRKJFOW-UHFFFAOYSA-N 1 2 411.510 2.280 20 30 HEEDLO CCOC(=O)c1cc(C)nc(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)c1C#N ZINC001165009727 721699544 /nfs/dbraw/zinc/69/95/44/721699544.db2.gz CFXFGCVFRKJFOW-UHFFFAOYSA-N 1 2 411.510 2.280 20 30 HEEDLO Cc1nc(CN2CCOC[C@]3(CN(c4[nH+]ccc5[nH]cc(C#N)c54)CCO3)C2)cs1 ZINC001164923064 721831159 /nfs/dbraw/zinc/83/11/59/721831159.db2.gz RIZBTQIXFTVYET-OAQYLSRUSA-N 1 2 424.530 2.307 20 30 HEEDLO CCOc1ccccc1NC(=O)CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000745450466 1078487417 /nfs/dbraw/zinc/48/74/17/1078487417.db2.gz BOZIJMNZMSMARB-UHFFFAOYSA-N 1 2 412.490 2.193 20 30 HEEDLO CC(C)(C)OC(=O)NCc1ccc(C(N)=[NH+]OCC2CCS(=O)(=O)CC2)cc1 ZINC000769842684 1078604203 /nfs/dbraw/zinc/60/42/03/1078604203.db2.gz PIFRSFMWPCYASB-UHFFFAOYSA-N 1 2 411.524 2.173 20 30 HEEDLO C=CCc1cc(OCC)cc(C[NH+]2CCN(S(=O)(=O)CCCOC)CC2)c1O ZINC000769846605 1078605576 /nfs/dbraw/zinc/60/55/76/1078605576.db2.gz YSAPXEGTZFPBMC-UHFFFAOYSA-N 1 2 412.552 2.003 20 30 HEEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N(CC)CC ZINC000769975921 1078671203 /nfs/dbraw/zinc/67/12/03/1078671203.db2.gz OOWPVOXCAMVUAD-KRWDZBQOSA-N 1 2 422.595 2.455 20 30 HEEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N(CC)CC ZINC000769975921 1078671205 /nfs/dbraw/zinc/67/12/05/1078671205.db2.gz OOWPVOXCAMVUAD-KRWDZBQOSA-N 1 2 422.595 2.455 20 30 HEEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+](CC)Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000746042732 1078749319 /nfs/dbraw/zinc/74/93/19/1078749319.db2.gz BMEYOVRUYPDQDV-UHFFFAOYSA-N 1 2 424.423 2.042 20 30 HEEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+](CC)Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000746042732 1078749322 /nfs/dbraw/zinc/74/93/22/1078749322.db2.gz BMEYOVRUYPDQDV-UHFFFAOYSA-N 1 2 424.423 2.042 20 30 HEEDLO C#CCOc1ccc(F)cc1NC(=O)NCC1([NH+]2CCOCC2)CC(OCC)C1 ZINC000770513702 1078872403 /nfs/dbraw/zinc/87/24/03/1078872403.db2.gz WQEAWZZIDPCXNQ-UHFFFAOYSA-N 1 2 405.470 2.229 20 30 HEEDLO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CC[NH+](CC[S@@](C)=O)CC1 ZINC000746474301 1079027791 /nfs/dbraw/zinc/02/77/91/1079027791.db2.gz MMVZEDBTFJAZRN-OHZJNBGDSA-N 1 2 422.620 2.212 20 30 HEEDLO N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)OCc3cccc4[nH+]ccn43)C2=O)cc1 ZINC000770924957 1079083107 /nfs/dbraw/zinc/08/31/07/1079083107.db2.gz LLYRZQARGPCKLY-QGZVFWFLSA-N 1 2 403.398 2.154 20 30 HEEDLO N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)OCc3cccc4[nH+]ccn43)C2=O)cc1 ZINC000770924950 1079083128 /nfs/dbraw/zinc/08/31/28/1079083128.db2.gz LLYRZQARGPCKLY-KRWDZBQOSA-N 1 2 403.398 2.154 20 30 HEEDLO CCCCOc1ccc(C=NOCC(=O)N2CC[NH+]([C@@H]3CCOC3)CC2)cc1OC ZINC000771558820 1079385053 /nfs/dbraw/zinc/38/50/53/1079385053.db2.gz HBLOYKQYNPEVPO-LJQANCHMSA-N 1 2 419.522 2.158 20 30 HEEDLO CC(C)(C)OC(=O)NC1(CO)CC[NH+]([C@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1 ZINC001169933865 1079480484 /nfs/dbraw/zinc/48/04/84/1079480484.db2.gz UHBSBCHUJIGKEG-SFHVURJKSA-N 1 2 414.506 2.015 20 30 HEEDLO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCN([C@H](C)C(=O)NC2CCCC2)CC1 ZINC000739855559 1076082912 /nfs/dbraw/zinc/08/29/12/1076082912.db2.gz TVHVHXFWCOMECJ-QGZVFWFLSA-N 1 2 421.549 2.148 20 30 HEEDLO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000739837881 1076087662 /nfs/dbraw/zinc/08/76/62/1076087662.db2.gz KZVWHDBKGQKZJD-SFHVURJKSA-N 1 2 421.549 2.101 20 30 HEEDLO N#Cc1ccc(N2CC[C@@H](OC(=O)C[C@H]3C[N@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741358135 1076482936 /nfs/dbraw/zinc/48/29/36/1076482936.db2.gz XAWZWIOKTSXTHD-FCHUYYIVSA-N 1 2 419.481 2.498 20 30 HEEDLO N#Cc1ccc(N2CC[C@@H](OC(=O)C[C@H]3C[N@@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741358135 1076482946 /nfs/dbraw/zinc/48/29/46/1076482946.db2.gz XAWZWIOKTSXTHD-FCHUYYIVSA-N 1 2 419.481 2.498 20 30 HEEDLO C[C@H](CC(=O)Nc1ccc(-n2cc[nH+]c2)cc1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742517499 1076847114 /nfs/dbraw/zinc/84/71/14/1076847114.db2.gz MZZFUDRIRXTVBH-CQSZACIVSA-N 1 2 409.471 2.328 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)/C=C(/C)c2cccc(C(F)(F)F)c2)CC1 ZINC000742643308 1076860651 /nfs/dbraw/zinc/86/06/51/1076860651.db2.gz XYDSDXGJOYAGRT-SSZFMOIBSA-N 1 2 407.436 2.392 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)/C=C(/C)c2cccc(C(F)(F)F)c2)CC1 ZINC000742643308 1076860654 /nfs/dbraw/zinc/86/06/54/1076860654.db2.gz XYDSDXGJOYAGRT-SSZFMOIBSA-N 1 2 407.436 2.392 20 30 HEEDLO COc1ccc(C#N)cc1NC(=O)C(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1 ZINC000743944128 1077238789 /nfs/dbraw/zinc/23/87/89/1077238789.db2.gz FBXGCBBAZJMEHA-UHFFFAOYSA-N 1 2 421.501 2.357 20 30 HEEDLO N#Cc1cccc(OCCOC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000767541124 1079944660 /nfs/dbraw/zinc/94/46/60/1079944660.db2.gz ZGULRVYLXWDEMM-UHFFFAOYSA-N 1 2 408.458 2.004 20 30 HEEDLO Cc1ccc(C(=O)NC[C@H]2CCn3ncc(C(=O)N4CC[NH+](C)CC4)c3C2)c(F)c1 ZINC000328602493 569416538 /nfs/dbraw/zinc/41/65/38/569416538.db2.gz BRRVTKRBQJINQK-INIZCTEOSA-N 1 2 413.497 2.285 20 30 HEEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ccc(C3(C#N)CCOCC3)cn1)C2 ZINC001165008637 721711855 /nfs/dbraw/zinc/71/18/55/721711855.db2.gz JYRDNVPJIFTQFK-UHFFFAOYSA-N 1 2 409.538 2.495 20 30 HEEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ccc(C3(C#N)CCOCC3)cn1)C2 ZINC001165008637 721711862 /nfs/dbraw/zinc/71/18/62/721711862.db2.gz JYRDNVPJIFTQFK-UHFFFAOYSA-N 1 2 409.538 2.495 20 30 HEEDLO N#Cc1cc(F)c(Cl)nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913270 721768648 /nfs/dbraw/zinc/76/86/48/721768648.db2.gz VEFSVBSJDPGLHG-FQEVSTJZSA-N 1 2 417.872 2.249 20 30 HEEDLO N#Cc1cc(F)c(Cl)nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913270 721768650 /nfs/dbraw/zinc/76/86/50/721768650.db2.gz VEFSVBSJDPGLHG-FQEVSTJZSA-N 1 2 417.872 2.249 20 30 HEEDLO Cc1cc(Cl)nc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1C#N ZINC001164913598 721770165 /nfs/dbraw/zinc/77/01/65/721770165.db2.gz YGSGFNOEDGTVCS-NRFANRHFSA-N 1 2 413.909 2.418 20 30 HEEDLO Cc1cc(Cl)nc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1C#N ZINC001164913598 721770167 /nfs/dbraw/zinc/77/01/67/721770167.db2.gz YGSGFNOEDGTVCS-NRFANRHFSA-N 1 2 413.909 2.418 20 30 HEEDLO C=CC[NH+]1CCN([C@@]2(F)CN(C3CCCC3)c3nc(Cl)ncc3N(C)C2=O)CC1 ZINC001165032124 721869969 /nfs/dbraw/zinc/86/99/69/721869969.db2.gz IMNMTDUDTWPPMC-FQEVSTJZSA-N 1 2 422.936 2.325 20 30 HEEDLO C=CC[NH+]1CCN([C@]2(F)CN(C3CCCC3)c3nc(Cl)ncc3N(C)C2=O)CC1 ZINC001165032125 721870134 /nfs/dbraw/zinc/87/01/34/721870134.db2.gz IMNMTDUDTWPPMC-HXUWFJFHSA-N 1 2 422.936 2.325 20 30 HEEDLO COc1ccc(C)cc1NC(=O)CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000745450561 1078487424 /nfs/dbraw/zinc/48/74/24/1078487424.db2.gz IXDVQXJEIWJZRQ-UHFFFAOYSA-N 1 2 412.490 2.111 20 30 HEEDLO CC(C)(C)OC(=O)NCc1ccc(C(N)=[NH+]OCC2(CS(C)(=O)=O)CC2)cc1 ZINC000769841481 1078601918 /nfs/dbraw/zinc/60/19/18/1078601918.db2.gz GWZKZDLUBGOLSX-UHFFFAOYSA-N 1 2 411.524 2.173 20 30 HEEDLO CCN(CC1CCN(c2cccc[nH+]2)CC1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000746330089 1078861103 /nfs/dbraw/zinc/86/11/03/1078861103.db2.gz NHDXHHMCVHUICL-DQRAZIAOSA-N 1 2 411.506 2.063 20 30 HEEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)N(C)Cc1ccsc1 ZINC001109735476 1079033606 /nfs/dbraw/zinc/03/36/06/1079033606.db2.gz ILIQIEYDRNMHQR-GFEQUFNTSA-N 1 2 403.548 2.019 20 30 HEEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)N(C)Cc1ccsc1 ZINC001109735476 1079033611 /nfs/dbraw/zinc/03/36/11/1079033611.db2.gz ILIQIEYDRNMHQR-GFEQUFNTSA-N 1 2 403.548 2.019 20 30 HEEDLO Cc1c(NC(=S)NN=Cc2cccc3[nH+]ccn32)c(=O)n(-c2ccccc2)n1C ZINC000771090648 1079146681 /nfs/dbraw/zinc/14/66/81/1079146681.db2.gz WQAMABSROHXBAK-UHFFFAOYSA-N 1 2 405.487 2.453 20 30 HEEDLO N#Cc1c2c(cn(CN3CC[NH+]([C@@H](CO)c4ccc(Cl)cc4)CC3)c1=O)CCC2 ZINC000766620105 1079196457 /nfs/dbraw/zinc/19/64/57/1079196457.db2.gz POZGDSNWRCWCAM-NRFANRHFSA-N 1 2 412.921 2.171 20 30 HEEDLO COC(=O)c1ccc2c(c1)C[N@@H+](CC(=O)[C@H](C#N)c1nc3ccccc3c(=O)[nH]1)CC2 ZINC000771454045 1079330232 /nfs/dbraw/zinc/33/02/32/1079330232.db2.gz ZGJXEVTYRBIKMU-SFHVURJKSA-N 1 2 416.437 2.357 20 30 HEEDLO COC(=O)c1ccc2c(c1)C[N@H+](CC(=O)[C@H](C#N)c1nc3ccccc3c(=O)[nH]1)CC2 ZINC000771454045 1079330235 /nfs/dbraw/zinc/33/02/35/1079330235.db2.gz ZGJXEVTYRBIKMU-SFHVURJKSA-N 1 2 416.437 2.357 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)CCCCCO[C@@H]2CCC[C@@H](C)C2)CC1 ZINC000766869084 1079463462 /nfs/dbraw/zinc/46/34/62/1079463462.db2.gz FJNZTUCTGKGEIZ-NHCUHLMSSA-N 1 2 405.583 2.426 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CCCCCO[C@@H]2CCC[C@@H](C)C2)CC1 ZINC000766869084 1079463469 /nfs/dbraw/zinc/46/34/69/1079463469.db2.gz FJNZTUCTGKGEIZ-NHCUHLMSSA-N 1 2 405.583 2.426 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H](C)Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000737841877 1075935712 /nfs/dbraw/zinc/93/57/12/1075935712.db2.gz ISAPQJRYTWPUGL-MRXNPFEDSA-N 1 2 409.452 2.168 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](C)Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000737841877 1075935725 /nfs/dbraw/zinc/93/57/25/1075935725.db2.gz ISAPQJRYTWPUGL-MRXNPFEDSA-N 1 2 409.452 2.168 20 30 HEEDLO N#Cc1cccc(NC(=O)C2CC[NH+](CN3C(=O)NC4(CCCCC4)C3=O)CC2)c1 ZINC000738120431 1075967782 /nfs/dbraw/zinc/96/77/82/1075967782.db2.gz MGHKZJQCSAWCRC-UHFFFAOYSA-N 1 2 409.490 2.421 20 30 HEEDLO CCn1cc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2C[C@H](C)C(C)C)cn1 ZINC000739403136 1076057805 /nfs/dbraw/zinc/05/78/05/1076057805.db2.gz URWCJIJZDXETNU-RDJZCZTQSA-N 1 2 422.599 2.195 20 30 HEEDLO CCn1cc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2C[C@H](C)C(C)C)cn1 ZINC000739403136 1076057810 /nfs/dbraw/zinc/05/78/10/1076057810.db2.gz URWCJIJZDXETNU-RDJZCZTQSA-N 1 2 422.599 2.195 20 30 HEEDLO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCN(CC(=O)NC2CCCCC2)CC1 ZINC000739851851 1076082371 /nfs/dbraw/zinc/08/23/71/1076082371.db2.gz LWNLJAFVRIOEMV-UHFFFAOYSA-N 1 2 421.549 2.149 20 30 HEEDLO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000741358093 1076482980 /nfs/dbraw/zinc/48/29/80/1076482980.db2.gz XJEXFOSCDMKVIM-KPLVRAHFSA-N 1 2 401.507 2.264 20 30 HEEDLO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000741358093 1076482986 /nfs/dbraw/zinc/48/29/86/1076482986.db2.gz XJEXFOSCDMKVIM-KPLVRAHFSA-N 1 2 401.507 2.264 20 30 HEEDLO C[C@@H]1C[NH+](Cc2ccccc2NC(=O)CCNC(=O)C2N=CC=CC2=O)C[C@@H](C)O1 ZINC000742245238 1076805373 /nfs/dbraw/zinc/80/53/73/1076805373.db2.gz FYUBFJWIMBDQPC-RRLOWTIWSA-N 1 2 412.490 2.151 20 30 HEEDLO CN(C)c1ccc([NH+]2CCC(NC(=O)CNC(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000743700722 1077093267 /nfs/dbraw/zinc/09/32/67/1077093267.db2.gz IJWSIQSQMUJIRA-UHFFFAOYSA-N 1 2 405.502 2.139 20 30 HEEDLO C#CCC[NH+]1CCN(C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)CC1 ZINC000744431539 1077392193 /nfs/dbraw/zinc/39/21/93/1077392193.db2.gz LUWQFPXGEQNGMC-UHFFFAOYSA-N 1 2 403.939 2.489 20 30 HEEDLO C[N@@H+]1CCO[C@H]([C@H](NC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)c2ccc(Cl)cc2)C1 ZINC000766321544 1077490141 /nfs/dbraw/zinc/49/01/41/1077490141.db2.gz QRHANGKGIMMZQI-SLFFLAALSA-N 1 2 417.941 2.093 20 30 HEEDLO C[N@H+]1CCO[C@H]([C@H](NC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)c2ccc(Cl)cc2)C1 ZINC000766321544 1077490154 /nfs/dbraw/zinc/49/01/54/1077490154.db2.gz QRHANGKGIMMZQI-SLFFLAALSA-N 1 2 417.941 2.093 20 30 HEEDLO Cc1cc[nH+]c(N2CCN(CC(=O)[C@H](C#N)c3nc4ccccc4c(=O)[nH]3)CC2)c1 ZINC000767068528 1079639775 /nfs/dbraw/zinc/63/97/75/1079639775.db2.gz LYUDTWYJATZGKC-KRWDZBQOSA-N 1 2 402.458 2.037 20 30 HEEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2C#N)N(CCCF)C1=O ZINC000767733657 1080069340 /nfs/dbraw/zinc/06/93/40/1080069340.db2.gz USCIOFHTMHJOID-QGZVFWFLSA-N 1 2 419.526 2.307 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccccc2C#N)N(CCCF)C1=O ZINC000767733657 1080069347 /nfs/dbraw/zinc/06/93/47/1080069347.db2.gz USCIOFHTMHJOID-QGZVFWFLSA-N 1 2 419.526 2.307 20 30 HEEDLO C[C@H](CC(=O)Nc1cccc(-n2cc[nH+]c2)c1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742549208 1080246007 /nfs/dbraw/zinc/24/60/07/1080246007.db2.gz YOSBBTAMOXQQCP-CQSZACIVSA-N 1 2 409.471 2.328 20 30 HEEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)cc1C#N ZINC001164704091 719854644 /nfs/dbraw/zinc/85/46/44/719854644.db2.gz RCLRHKTXFBBPNV-SCLBCKFNSA-N 1 2 413.305 2.493 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc(C#N)c(C)n4)CC3)C2=O)cs1 ZINC001164821006 720375081 /nfs/dbraw/zinc/37/50/81/720375081.db2.gz VJHBEZOUVIDSCJ-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc(C#N)c(C)n4)CC3)C2=O)cs1 ZINC001164821006 720375084 /nfs/dbraw/zinc/37/50/84/720375084.db2.gz VJHBEZOUVIDSCJ-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO NC(=NOCC(=O)N[C@@H]1CCCc2ccccc21)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000745450806 1078487324 /nfs/dbraw/zinc/48/73/24/1078487324.db2.gz QCNZGCIZBUZMGR-JOCHJYFZSA-N 1 2 422.529 2.350 20 30 HEEDLO CC(C)(C)[N@H+](CCS(C)(=O)=O)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000770215093 1078790516 /nfs/dbraw/zinc/79/05/16/1078790516.db2.gz AGVCDIJBXHQHKA-OAHLLOKOSA-N 1 2 400.504 2.369 20 30 HEEDLO CC(C)(C)[N@@H+](CCS(C)(=O)=O)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000770215093 1078790529 /nfs/dbraw/zinc/79/05/29/1078790529.db2.gz AGVCDIJBXHQHKA-OAHLLOKOSA-N 1 2 400.504 2.369 20 30 HEEDLO C#CCOc1cc(F)ccc1NC(=O)NCC1([NH+]2CCOCC2)CC(OCC)C1 ZINC000770512973 1078872433 /nfs/dbraw/zinc/87/24/33/1078872433.db2.gz ORQCBYVCBAEJLE-UHFFFAOYSA-N 1 2 405.470 2.229 20 30 HEEDLO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1cccc2[nH+]ccn21 ZINC000771097421 1079150444 /nfs/dbraw/zinc/15/04/44/1079150444.db2.gz IIZQDZZDSOCHJU-UHFFFAOYSA-N 1 2 414.447 2.473 20 30 HEEDLO N#Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c(-n4cc[nH+]c4)c3)C2)nc1 ZINC001129338915 1079347291 /nfs/dbraw/zinc/34/72/91/1079347291.db2.gz MUTLQPLUHXUQFP-MRXNPFEDSA-N 1 2 404.386 2.341 20 30 HEEDLO C[C@H]1CN(c2cccc(C[N@H+](C)CC(=O)Nc3sccc3C#N)c2)S(=O)(=O)C1 ZINC001169813469 1079430582 /nfs/dbraw/zinc/43/05/82/1079430582.db2.gz XEDQYSPTPVSJDQ-AWEZNQCLSA-N 1 2 418.544 2.476 20 30 HEEDLO C[C@H]1CN(c2cccc(C[N@@H+](C)CC(=O)Nc3sccc3C#N)c2)S(=O)(=O)C1 ZINC001169813469 1079430588 /nfs/dbraw/zinc/43/05/88/1079430588.db2.gz XEDQYSPTPVSJDQ-AWEZNQCLSA-N 1 2 418.544 2.476 20 30 HEEDLO N#Cc1cccc(NC(=O)C2CC[NH+](CN3C(=O)C[C@@]4(CCSC4)C3=O)CC2)c1 ZINC000738120022 1075967755 /nfs/dbraw/zinc/96/77/55/1075967755.db2.gz JEQYEFMWXFTQJB-OAQYLSRUSA-N 1 2 412.515 2.048 20 30 HEEDLO COc1cc(C#N)ccc1OCCON=C(N)c1cccc(C[NH+]2CCOCC2)c1 ZINC000740872625 1076276377 /nfs/dbraw/zinc/27/63/77/1076276377.db2.gz YQZOTZBYYFBQMP-UHFFFAOYSA-N 1 2 410.474 2.325 20 30 HEEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000741455833 1076535234 /nfs/dbraw/zinc/53/52/34/1076535234.db2.gz OOUWOSCQIALTKA-QZTJIDSGSA-N 1 2 418.563 2.255 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000741455833 1076535243 /nfs/dbraw/zinc/53/52/43/1076535243.db2.gz OOUWOSCQIALTKA-QZTJIDSGSA-N 1 2 418.563 2.255 20 30 HEEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000741455837 1076535282 /nfs/dbraw/zinc/53/52/82/1076535282.db2.gz OOUWOSCQIALTKA-ROUUACIJSA-N 1 2 418.563 2.255 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000741455837 1076535287 /nfs/dbraw/zinc/53/52/87/1076535287.db2.gz OOUWOSCQIALTKA-ROUUACIJSA-N 1 2 418.563 2.255 20 30 HEEDLO CCOc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CC)cc1 ZINC000741454720 1076538647 /nfs/dbraw/zinc/53/86/47/1076538647.db2.gz LEJOUSZNYWWBAV-QGZVFWFLSA-N 1 2 406.552 2.495 20 30 HEEDLO CCOc1ccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CC)cc1 ZINC000741454720 1076538656 /nfs/dbraw/zinc/53/86/56/1076538656.db2.gz LEJOUSZNYWWBAV-QGZVFWFLSA-N 1 2 406.552 2.495 20 30 HEEDLO Cc1cc(N2CCC[C@H](N3CC(=O)C(=C4N(C)c5ccccc5N4C)C3=[NH2+])C2)n(C)n1 ZINC000766286873 1076884701 /nfs/dbraw/zinc/88/47/01/1076884701.db2.gz FCTAZCZDNITXSC-INIZCTEOSA-N 1 2 419.533 2.357 20 30 HEEDLO C=CCc1cc(OCC)cc(C[NH+]2CCN(S(=O)(=O)Cc3ccon3)CC2)c1O ZINC000743381087 1077045857 /nfs/dbraw/zinc/04/58/57/1077045857.db2.gz VIIGMRQKYLNHBU-UHFFFAOYSA-N 1 2 421.519 2.155 20 30 HEEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CC[NH+](Cc2ccccc2C)CC1 ZINC000743888010 1077182132 /nfs/dbraw/zinc/18/21/32/1077182132.db2.gz VQPZDGHQOQAXFV-UHFFFAOYSA-N 1 2 409.461 2.429 20 30 HEEDLO C[N@@H+]1CCO[C@H]([C@@H](NC(=O)N2CCN(C3CC3)[C@H](C#N)C2)c2ccc(Cl)cc2)C1 ZINC000766321376 1077519001 /nfs/dbraw/zinc/51/90/01/1077519001.db2.gz QRHANGKGIMMZQI-AABGKKOBSA-N 1 2 417.941 2.093 20 30 HEEDLO C[N@H+]1CCO[C@H]([C@@H](NC(=O)N2CCN(C3CC3)[C@H](C#N)C2)c2ccc(Cl)cc2)C1 ZINC000766321376 1077519010 /nfs/dbraw/zinc/51/90/10/1077519010.db2.gz QRHANGKGIMMZQI-AABGKKOBSA-N 1 2 417.941 2.093 20 30 HEEDLO C[NH+]1CCC(C#N)(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)CC1 ZINC000772374386 1079852402 /nfs/dbraw/zinc/85/24/02/1079852402.db2.gz IFGYZZGPNJPEBJ-UHFFFAOYSA-N 1 2 418.409 2.088 20 30 HEEDLO N#Cc1c(COC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)cn2ccccc12 ZINC000767539440 1079943788 /nfs/dbraw/zinc/94/37/88/1079943788.db2.gz SWBVUKDRUSTGFI-UHFFFAOYSA-N 1 2 417.469 2.378 20 30 HEEDLO N#Cc1cccc(OCCCOC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000767539545 1079943840 /nfs/dbraw/zinc/94/38/40/1079943840.db2.gz RVPIDYKZVUCPLL-UHFFFAOYSA-N 1 2 422.485 2.394 20 30 HEEDLO N#Cc1cccc(CNC(=O)COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c1 ZINC000785676618 1080157081 /nfs/dbraw/zinc/15/70/81/1080157081.db2.gz WVWCTXIGIFZLLA-UHFFFAOYSA-N 1 2 405.370 2.125 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cnn(-c3cccc(C)c3)c2CCC)CC1 ZINC000767883281 1080200632 /nfs/dbraw/zinc/20/06/32/1080200632.db2.gz RXEUZFWUVIYXMR-UHFFFAOYSA-N 1 2 421.545 2.031 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cnn(-c3cccc(C)c3)c2CCC)CC1 ZINC000767883281 1080200642 /nfs/dbraw/zinc/20/06/42/1080200642.db2.gz RXEUZFWUVIYXMR-UHFFFAOYSA-N 1 2 421.545 2.031 20 30 HEEDLO CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000768324469 1080485965 /nfs/dbraw/zinc/48/59/65/1080485965.db2.gz RLUIKYWOBPVHTD-QGZVFWFLSA-N 1 2 417.535 2.029 20 30 HEEDLO C#Cc1cccc(NC(=O)C[N@@H+](C)Cc2cc(Cl)c(OCC(N)=O)c(OC)c2)c1 ZINC000768915374 1080854836 /nfs/dbraw/zinc/85/48/36/1080854836.db2.gz GYNRRRAVSKFJCE-UHFFFAOYSA-N 1 2 415.877 2.265 20 30 HEEDLO C#Cc1cccc(NC(=O)C[N@H+](C)Cc2cc(Cl)c(OCC(N)=O)c(OC)c2)c1 ZINC000768915374 1080854839 /nfs/dbraw/zinc/85/48/39/1080854839.db2.gz GYNRRRAVSKFJCE-UHFFFAOYSA-N 1 2 415.877 2.265 20 30 HEEDLO Cc1ccc(NC(=O)C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)c(N(C)C)[nH+]1 ZINC000769010655 1080898093 /nfs/dbraw/zinc/89/80/93/1080898093.db2.gz CUFZEEIMUOHTNA-UHFFFAOYSA-N 1 2 422.489 2.168 20 30 HEEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)cc(Cl)c1C#N ZINC001164700507 719877190 /nfs/dbraw/zinc/87/71/90/719877190.db2.gz DSZFHLFCDACKND-KZULUSFZSA-N 1 2 413.305 2.493 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nccc(C#N)c4F)CC3)C2=O)cs1 ZINC001164820517 720369095 /nfs/dbraw/zinc/36/90/95/720369095.db2.gz PLHIGBSEBJSXGV-UHFFFAOYSA-N 1 2 414.510 2.171 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nccc(C#N)c4F)CC3)C2=O)cs1 ZINC001164820517 720369101 /nfs/dbraw/zinc/36/91/01/720369101.db2.gz PLHIGBSEBJSXGV-UHFFFAOYSA-N 1 2 414.510 2.171 20 30 HEEDLO O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)NCCNC(=O)C1N=CC=CC1=O ZINC000746020002 1078736748 /nfs/dbraw/zinc/73/67/48/1078736748.db2.gz GQXHVYSWLFJSLD-WCWDXBQESA-N 1 2 418.497 2.331 20 30 HEEDLO COc1cc(C[N@@H+]2CCN(c3nccnc3C#N)C[C@@H]2C)ccc1OC(=O)C1CC1 ZINC000770305108 1078824860 /nfs/dbraw/zinc/82/48/60/1078824860.db2.gz JGBSXWVZVQGHEE-HNNXBMFYSA-N 1 2 407.474 2.383 20 30 HEEDLO COc1cc(C[N@H+]2CCN(c3nccnc3C#N)C[C@@H]2C)ccc1OC(=O)C1CC1 ZINC000770305108 1078824862 /nfs/dbraw/zinc/82/48/62/1078824862.db2.gz JGBSXWVZVQGHEE-HNNXBMFYSA-N 1 2 407.474 2.383 20 30 HEEDLO C#CC[N@@H+](CC)CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC ZINC000746457492 1078999055 /nfs/dbraw/zinc/99/90/55/1078999055.db2.gz FYJUSJUDVGMULK-UHFFFAOYSA-N 1 2 407.536 2.154 20 30 HEEDLO C#CC[N@H+](CC)CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC ZINC000746457492 1078999064 /nfs/dbraw/zinc/99/90/64/1078999064.db2.gz FYJUSJUDVGMULK-UHFFFAOYSA-N 1 2 407.536 2.154 20 30 HEEDLO COC(=O)[C@@H]1C[C@H](NC(F)(F)c2cc(-c3cccc(C#N)c3)nnc2Cl)C[NH2+]1 ZINC001156249813 1079115615 /nfs/dbraw/zinc/11/56/15/1079115615.db2.gz UPJIBNMITLLRBJ-WFASDCNBSA-N 1 2 407.808 2.211 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)CCCCCO[C@H]2CCC[C@H](C)C2)CC1 ZINC000766869089 1079463477 /nfs/dbraw/zinc/46/34/77/1079463477.db2.gz FJNZTUCTGKGEIZ-SFTDATJTSA-N 1 2 405.583 2.426 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CCCCCO[C@H]2CCC[C@H](C)C2)CC1 ZINC000766869089 1079463478 /nfs/dbraw/zinc/46/34/78/1079463478.db2.gz FJNZTUCTGKGEIZ-SFTDATJTSA-N 1 2 405.583 2.426 20 30 HEEDLO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCN([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC000739855558 1076082949 /nfs/dbraw/zinc/08/29/49/1076082949.db2.gz TVHVHXFWCOMECJ-KRWDZBQOSA-N 1 2 421.549 2.148 20 30 HEEDLO N#Cc1ccc(CNC(=O)COC(=O)C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000741358151 1076483440 /nfs/dbraw/zinc/48/34/40/1076483440.db2.gz XGFGFQZIFVTXID-OAQYLSRUSA-N 1 2 407.470 2.009 20 30 HEEDLO N#Cc1ccc(CNC(=O)COC(=O)C[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000741358151 1076483448 /nfs/dbraw/zinc/48/34/48/1076483448.db2.gz XGFGFQZIFVTXID-OAQYLSRUSA-N 1 2 407.470 2.009 20 30 HEEDLO N#Cc1ccc(N2CC[C@H](OC(=O)[C@H]3C[N@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741383063 1076506360 /nfs/dbraw/zinc/50/63/60/1076506360.db2.gz RZWYFGQHMOXWLN-LEWJYISDSA-N 1 2 405.454 2.108 20 30 HEEDLO N#Cc1ccc(N2CC[C@H](OC(=O)[C@H]3C[N@@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741383063 1076506364 /nfs/dbraw/zinc/50/63/64/1076506364.db2.gz RZWYFGQHMOXWLN-LEWJYISDSA-N 1 2 405.454 2.108 20 30 HEEDLO COc1ccccc1N=C1SC(CC(=O)NCCC[NH+](C)C)C(=O)N1C1CC1 ZINC000741450029 1076532721 /nfs/dbraw/zinc/53/27/21/1076532721.db2.gz RYECYCCPLBHKND-QGZVFWFLSA-N 1 2 404.536 2.247 20 30 HEEDLO COc1ccccc1N=C1S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N1C1CC1 ZINC000741450029 1076532727 /nfs/dbraw/zinc/53/27/27/1076532727.db2.gz RYECYCCPLBHKND-QGZVFWFLSA-N 1 2 404.536 2.247 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1 ZINC000741454797 1076538773 /nfs/dbraw/zinc/53/87/73/1076538773.db2.gz LQMWYDNMEWYVOJ-ZTFGCOKTSA-N 1 2 418.563 2.493 20 30 HEEDLO COc1ccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1 ZINC000741454797 1076538778 /nfs/dbraw/zinc/53/87/78/1076538778.db2.gz LQMWYDNMEWYVOJ-ZTFGCOKTSA-N 1 2 418.563 2.493 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@H](C)c2ccccc2C(F)(F)F)CC1 ZINC000741685508 1076585144 /nfs/dbraw/zinc/58/51/44/1076585144.db2.gz BKHCRXWKTBKDLX-INIZCTEOSA-N 1 2 409.452 2.483 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@H](C)c2ccccc2C(F)(F)F)CC1 ZINC000741685508 1076585145 /nfs/dbraw/zinc/58/51/45/1076585145.db2.gz BKHCRXWKTBKDLX-INIZCTEOSA-N 1 2 409.452 2.483 20 30 HEEDLO C[C@@H]1C[NH+](Cc2ccccc2NC(=O)CCNC(=O)C2N=CC=CC2=O)C[C@@H](C)O1 ZINC000742245236 1076805420 /nfs/dbraw/zinc/80/54/20/1076805420.db2.gz FYUBFJWIMBDQPC-MWPIZSESSA-N 1 2 412.490 2.151 20 30 HEEDLO Cn1cc(N2CCC[C@H](N3CC(=O)C(=C4N(C)c5ccccc5N4C)C3=[NH2+])C2)cn1 ZINC000742264779 1076810975 /nfs/dbraw/zinc/81/09/75/1076810975.db2.gz ANXMEHZOIWOVDV-HNNXBMFYSA-N 1 2 405.506 2.049 20 30 HEEDLO Cn1cc(N2CCC[C@@H](N3CC(=O)C(=C4N(C)c5ccccc5N4C)C3=[NH2+])C2)cn1 ZINC000742264783 1076810994 /nfs/dbraw/zinc/81/09/94/1076810994.db2.gz ANXMEHZOIWOVDV-OAHLLOKOSA-N 1 2 405.506 2.049 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccc(OC(F)(F)F)cc2)NC1=O ZINC000743276959 1077015427 /nfs/dbraw/zinc/01/54/27/1077015427.db2.gz FWDZAJJXWALWHD-CYBMUJFWSA-N 1 2 418.441 2.262 20 30 HEEDLO C#CCOc1cccc(NC(=O)C(=O)NC2CC[NH+](c3ccc(N(C)C)cc3)CC2)c1 ZINC000743944674 1077238174 /nfs/dbraw/zinc/23/81/74/1077238174.db2.gz LCLMLLYMIVLUGU-UHFFFAOYSA-N 1 2 420.513 2.488 20 30 HEEDLO C#CCOc1cccc(NC(=O)C(=O)N[C@H](Cc2[nH+]ccn2C)c2ccccc2)c1 ZINC000743987162 1077280803 /nfs/dbraw/zinc/28/08/03/1077280803.db2.gz XDHSWACBWDSBFE-HXUWFJFHSA-N 1 2 402.454 2.471 20 30 HEEDLO COc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1CCCF ZINC000767740743 1080060833 /nfs/dbraw/zinc/06/08/33/1080060833.db2.gz XEMIDWRDTCLCKT-MRXNPFEDSA-N 1 2 410.515 2.054 20 30 HEEDLO COc1ccccc1N=C1S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N1CCCF ZINC000767740743 1080060843 /nfs/dbraw/zinc/06/08/43/1080060843.db2.gz XEMIDWRDTCLCKT-MRXNPFEDSA-N 1 2 410.515 2.054 20 30 HEEDLO C#CCOc1ccccc1C[N@H+]1CCCN(S(=O)(=O)c2c(C)noc2C)CC1 ZINC000768216203 1080420830 /nfs/dbraw/zinc/42/08/30/1080420830.db2.gz QRWRFZDDLFJUQV-UHFFFAOYSA-N 1 2 403.504 2.200 20 30 HEEDLO C#CCOc1ccccc1C[N@@H+]1CCCN(S(=O)(=O)c2c(C)noc2C)CC1 ZINC000768216203 1080420840 /nfs/dbraw/zinc/42/08/40/1080420840.db2.gz QRWRFZDDLFJUQV-UHFFFAOYSA-N 1 2 403.504 2.200 20 30 HEEDLO N#Cc1ccccc1CN1C(=O)CN(C[N@@H+]2CC[C@]3(C2)OCc2ccccc23)C1=O ZINC000769776391 1078551465 /nfs/dbraw/zinc/55/14/65/1078551465.db2.gz HAOZYJPYBFOOHG-HSZRJFAPSA-N 1 2 402.454 2.411 20 30 HEEDLO N#Cc1ccccc1CN1C(=O)CN(C[N@H+]2CC[C@]3(C2)OCc2ccccc23)C1=O ZINC000769776391 1078551469 /nfs/dbraw/zinc/55/14/69/1078551469.db2.gz HAOZYJPYBFOOHG-HSZRJFAPSA-N 1 2 402.454 2.411 20 30 HEEDLO C[C@H](O[NH+]=C(N)c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)NCC(F)(F)F ZINC000769843320 1078603709 /nfs/dbraw/zinc/60/37/09/1078603709.db2.gz ZQPYHBTZDQEKEC-NSHDSACASA-N 1 2 418.416 2.415 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1S/C(=N/Cc2cccc(C(F)(F)F)c2)NC1=O ZINC000746390562 1078892261 /nfs/dbraw/zinc/89/22/61/1078892261.db2.gz KEEUEINXRIMYOM-AWEZNQCLSA-N 1 2 416.469 2.251 20 30 HEEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NCCC1CCCCC1 ZINC001109735574 1079033580 /nfs/dbraw/zinc/03/35/80/1079033580.db2.gz NDJYBVWRWRFZKT-MJCUULBUSA-N 1 2 403.567 2.386 20 30 HEEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NCCC1CCCCC1 ZINC001109735574 1079033584 /nfs/dbraw/zinc/03/35/84/1079033584.db2.gz NDJYBVWRWRFZKT-MJCUULBUSA-N 1 2 403.567 2.386 20 30 HEEDLO COc1cc(OC)cc(N2CCC[N@H+](Cn3cc4c(c(C#N)c3=O)CCC4)CC2)c1 ZINC000766634414 1079207844 /nfs/dbraw/zinc/20/78/44/1079207844.db2.gz VNAGGRDVPANUGF-UHFFFAOYSA-N 1 2 408.502 2.396 20 30 HEEDLO COc1cc(OC)cc(N2CCC[N@@H+](Cn3cc4c(c(C#N)c3=O)CCC4)CC2)c1 ZINC000766634414 1079207852 /nfs/dbraw/zinc/20/78/52/1079207852.db2.gz VNAGGRDVPANUGF-UHFFFAOYSA-N 1 2 408.502 2.396 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(OCCCC)cc2Cl)CC1 ZINC000771321606 1079286114 /nfs/dbraw/zinc/28/61/14/1079286114.db2.gz NUOSUDBUCOMWRY-UHFFFAOYSA-N 1 2 405.926 2.416 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(OCCCC)cc2Cl)CC1 ZINC000771321606 1079286120 /nfs/dbraw/zinc/28/61/20/1079286120.db2.gz NUOSUDBUCOMWRY-UHFFFAOYSA-N 1 2 405.926 2.416 20 30 HEEDLO Cc1oc(NC(=O)C[N@H+](C)CCN2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1C ZINC000738327216 1075981002 /nfs/dbraw/zinc/98/10/02/1075981002.db2.gz XUPLCPXZDUGEMA-UHFFFAOYSA-N 1 2 419.526 2.191 20 30 HEEDLO Cc1oc(NC(=O)C[N@@H+](C)CCN2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1C ZINC000738327216 1075981007 /nfs/dbraw/zinc/98/10/07/1075981007.db2.gz XUPLCPXZDUGEMA-UHFFFAOYSA-N 1 2 419.526 2.191 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CC(C)C)cn1 ZINC000741449723 1076533056 /nfs/dbraw/zinc/53/30/56/1076533056.db2.gz PPJMFMJKKKJNLW-MRXNPFEDSA-N 1 2 421.567 2.136 20 30 HEEDLO COc1ccc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CC(C)C)cn1 ZINC000741449723 1076533061 /nfs/dbraw/zinc/53/30/61/1076533061.db2.gz PPJMFMJKKKJNLW-MRXNPFEDSA-N 1 2 421.567 2.136 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@@H](C)c2ccccc2C(F)(F)F)CC1 ZINC000741685509 1076585194 /nfs/dbraw/zinc/58/51/94/1076585194.db2.gz BKHCRXWKTBKDLX-MRXNPFEDSA-N 1 2 409.452 2.483 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@@H](C)c2ccccc2C(F)(F)F)CC1 ZINC000741685509 1076585199 /nfs/dbraw/zinc/58/51/99/1076585199.db2.gz BKHCRXWKTBKDLX-MRXNPFEDSA-N 1 2 409.452 2.483 20 30 HEEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CC[NH+](Cc2ccccc2C)CC1 ZINC000743887031 1077180067 /nfs/dbraw/zinc/18/00/67/1077180067.db2.gz GIWYIRMDJWDLKU-UHFFFAOYSA-N 1 2 409.461 2.429 20 30 HEEDLO N#CCc1ccc(OC[C@H](O)C[NH+]2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000746520719 1079647751 /nfs/dbraw/zinc/64/77/51/1079647751.db2.gz QZJNLHAXQTURGK-OAQYLSRUSA-N 1 2 409.486 2.447 20 30 HEEDLO C#CCC[NH+]1CCN(C(=O)c2cc(I)c(F)cc2F)CC1 ZINC000772062887 1079705082 /nfs/dbraw/zinc/70/50/82/1079705082.db2.gz FTMHTGNCMTVDOX-UHFFFAOYSA-N 1 2 404.198 2.351 20 30 HEEDLO CO[C@H](CNC(=O)OC(C)(C)C)CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000767438766 1079864287 /nfs/dbraw/zinc/86/42/87/1079864287.db2.gz CDRSRPHHSRUUJR-IBGZPJMESA-N 1 2 416.522 2.132 20 30 HEEDLO C#CCNc1nc(N(C)Cc2cnc(C)s2)nc(N(C)Cc2cnc(C)s2)[nH+]1 ZINC000804358465 1080043551 /nfs/dbraw/zinc/04/35/51/1080043551.db2.gz BWWBIJYSFKYCMO-UHFFFAOYSA-N 1 2 414.564 2.141 20 30 HEEDLO C#CCNc1nc(N(C)Cc2cnc(C)s2)[nH+]c(N(C)Cc2cnc(C)s2)n1 ZINC000804358465 1080043560 /nfs/dbraw/zinc/04/35/60/1080043560.db2.gz BWWBIJYSFKYCMO-UHFFFAOYSA-N 1 2 414.564 2.141 20 30 HEEDLO CN(CCCn1cc[nH+]c1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000768965811 1080868548 /nfs/dbraw/zinc/86/85/48/1080868548.db2.gz DNTDSVZZAVFBGK-RELWKKBWSA-N 1 2 418.523 2.250 20 30 HEEDLO CC(C)(C)OC(=O)N1CC[NH+](CCCNC(=O)c2ncc(C#N)cc2Cl)CC1 ZINC000769490350 1081081884 /nfs/dbraw/zinc/08/18/84/1081081884.db2.gz CLHSKXUUHOROEN-UHFFFAOYSA-N 1 2 407.902 2.279 20 30 HEEDLO C=CCn1c2ccccc2n(CN(CC[NH+]2CCOCC2)CC(=O)OC)c1=S ZINC000746379475 1078884943 /nfs/dbraw/zinc/88/49/43/1078884943.db2.gz FZVMADBLLRNECV-UHFFFAOYSA-N 1 2 404.536 2.123 20 30 HEEDLO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc4[nH+]ccn43)CC2)cc1 ZINC000770923751 1079082704 /nfs/dbraw/zinc/08/27/04/1079082704.db2.gz CQWZPJXGWRDJJB-UHFFFAOYSA-N 1 2 424.482 2.350 20 30 HEEDLO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000741358095 1076482818 /nfs/dbraw/zinc/48/28/18/1076482818.db2.gz XJEXFOSCDMKVIM-LQBOVUBWSA-N 1 2 401.507 2.264 20 30 HEEDLO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000741358095 1076482829 /nfs/dbraw/zinc/48/28/29/1076482829.db2.gz XJEXFOSCDMKVIM-LQBOVUBWSA-N 1 2 401.507 2.264 20 30 HEEDLO N#Cc1ccc(N2CC[C@H](OC(=O)C[C@@H]3C[N@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741358143 1076483236 /nfs/dbraw/zinc/48/32/36/1076483236.db2.gz XAWZWIOKTSXTHD-YADHBBJMSA-N 1 2 419.481 2.498 20 30 HEEDLO N#Cc1ccc(N2CC[C@H](OC(=O)C[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)C2=O)cc1 ZINC000741358143 1076483244 /nfs/dbraw/zinc/48/32/44/1076483244.db2.gz XAWZWIOKTSXTHD-YADHBBJMSA-N 1 2 419.481 2.498 20 30 HEEDLO N#Cc1cccc(-c2nnc(CON=C(N)c3ccc(C[NH+]4CCOCC4)cc3)o2)c1 ZINC000742357055 1076830012 /nfs/dbraw/zinc/83/00/12/1076830012.db2.gz NCVLIWAQJAGGFQ-UHFFFAOYSA-N 1 2 418.457 2.278 20 30 HEEDLO C[C@@H](CC(=O)NCc1ccccc1-n1cc[nH+]c1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000743321143 1077028364 /nfs/dbraw/zinc/02/83/64/1077028364.db2.gz SMVXSGDAXPEJKF-HNNXBMFYSA-N 1 2 423.498 2.006 20 30 HEEDLO COc1cc(C#N)ccc1COC(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000766906715 1079515998 /nfs/dbraw/zinc/51/59/98/1079515998.db2.gz UFVZUBPAKUNVED-UHFFFAOYSA-N 1 2 408.458 2.134 20 30 HEEDLO COc1ccccc1N(CCC#N)C(=O)[C@H](C)OC(=O)C[N@H+](C)[C@@H]1CCSC1 ZINC000767119210 1079687681 /nfs/dbraw/zinc/68/76/81/1079687681.db2.gz ZHNHVEGNQFPUPA-JKSUJKDBSA-N 1 2 405.520 2.311 20 30 HEEDLO COc1ccccc1N(CCC#N)C(=O)[C@H](C)OC(=O)C[N@@H+](C)[C@@H]1CCSC1 ZINC000767119210 1079687685 /nfs/dbraw/zinc/68/76/85/1079687685.db2.gz ZHNHVEGNQFPUPA-JKSUJKDBSA-N 1 2 405.520 2.311 20 30 HEEDLO C=CCNS(=O)(=O)c1cc(C(=O)NCCc2cn3cccc(C)c3[nH+]2)ccc1F ZINC000746540444 1079879278 /nfs/dbraw/zinc/87/92/78/1079879278.db2.gz UQBNUXMDBCTPND-UHFFFAOYSA-N 1 2 416.478 2.219 20 30 HEEDLO C#CCOc1ccc(NC(=O)N2CC[N@@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000769234629 1081011256 /nfs/dbraw/zinc/01/12/56/1081011256.db2.gz GZZLCMVBRIOIDC-QGZVFWFLSA-N 1 2 402.495 2.371 20 30 HEEDLO C#CCOc1ccc(NC(=O)N2CC[N@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000769234629 1081011271 /nfs/dbraw/zinc/01/12/71/1081011271.db2.gz GZZLCMVBRIOIDC-QGZVFWFLSA-N 1 2 402.495 2.371 20 30 HEEDLO C#CC[NH+](CC#C)Cc1cc(Br)c(OCC(=O)N(C)C)c(OCC)c1 ZINC000769443305 1081075518 /nfs/dbraw/zinc/07/55/18/1081075518.db2.gz VLGSQVDGDJLZKR-UHFFFAOYSA-N 1 2 407.308 2.383 20 30 HEEDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)CCc2ccsc2)CC3)CC1 ZINC000328604426 569417342 /nfs/dbraw/zinc/41/73/42/569417342.db2.gz JSJVUNSTYMEECJ-KRWDZBQOSA-N 1 2 415.563 2.484 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc(C)c(C#N)n4)CC3)C2=O)cs1 ZINC001164824004 720368552 /nfs/dbraw/zinc/36/85/52/720368552.db2.gz GQLCXHHUMGFEBE-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc(C)c(C#N)n4)CC3)C2=O)cs1 ZINC001164824004 720368556 /nfs/dbraw/zinc/36/85/56/720368556.db2.gz GQLCXHHUMGFEBE-UHFFFAOYSA-N 1 2 410.547 2.340 20 30 HEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc(C#N)cc4F)CC3)C2=O)cs1 ZINC001164820137 720376213 /nfs/dbraw/zinc/37/62/13/720376213.db2.gz LLCHELOBYQBYAG-UHFFFAOYSA-N 1 2 414.510 2.171 20 30 HEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc(C#N)cc4F)CC3)C2=O)cs1 ZINC001164820137 720376217 /nfs/dbraw/zinc/37/62/17/720376217.db2.gz LLCHELOBYQBYAG-UHFFFAOYSA-N 1 2 414.510 2.171 20 30 HEEDLO N#Cc1cc(C(F)(F)N2CCCn3nnc(Cn4cc[nH+]c4)c3C2)cnc1Cl ZINC001164831096 720397749 /nfs/dbraw/zinc/39/77/49/720397749.db2.gz VDEZVAWBIDPVJG-UHFFFAOYSA-N 1 2 404.812 2.398 20 30 HEEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1ccc(OCC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000769961707 1078653463 /nfs/dbraw/zinc/65/34/63/1078653463.db2.gz STBJFSTZWRFICB-MRXNPFEDSA-N 1 2 407.536 2.152 20 30 HEEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1ccc(OCC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000769961707 1078653466 /nfs/dbraw/zinc/65/34/66/1078653466.db2.gz STBJFSTZWRFICB-MRXNPFEDSA-N 1 2 407.536 2.152 20 30 HEEDLO N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cccc2[nH+]ccn21 ZINC000770397336 1078842264 /nfs/dbraw/zinc/84/22/64/1078842264.db2.gz AJXYPEULAYWEEL-UHFFFAOYSA-N 1 2 403.421 2.476 20 30 HEEDLO N#Cc1cccc(NC(=O)C2CC[NH+](CN3C(=O)NC(C4CC4)(C4CC4)C3=O)CC2)c1 ZINC000738120666 1075967691 /nfs/dbraw/zinc/96/76/91/1075967691.db2.gz OQDVEXKXJXVGCL-UHFFFAOYSA-N 1 2 421.501 2.277 20 30 HEEDLO COc1ccccc1N=C1SC(CC(=O)NCCC[NH+](C)C)C(=O)N1C1CC1 ZINC000741450027 1076532707 /nfs/dbraw/zinc/53/27/07/1076532707.db2.gz RYECYCCPLBHKND-KRWDZBQOSA-N 1 2 404.536 2.247 20 30 HEEDLO COc1ccccc1N=C1S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N1C1CC1 ZINC000741450027 1076532717 /nfs/dbraw/zinc/53/27/17/1076532717.db2.gz RYECYCCPLBHKND-KRWDZBQOSA-N 1 2 404.536 2.247 20 30 HEEDLO CCn1cc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2C2CCCC2)cn1 ZINC000741448528 1076532792 /nfs/dbraw/zinc/53/27/92/1076532792.db2.gz AZQPZTAWNFDQJS-KRWDZBQOSA-N 1 2 420.583 2.235 20 30 HEEDLO CCn1cc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2C2CCCC2)cn1 ZINC000741448528 1076532798 /nfs/dbraw/zinc/53/27/98/1076532798.db2.gz AZQPZTAWNFDQJS-KRWDZBQOSA-N 1 2 420.583 2.235 20 30 HEEDLO N#Cc1ccc(-c2nnc(CON=C(N)c3ccc(C[NH+]4CCOCC4)cc3)o2)cc1 ZINC000742356790 1076829964 /nfs/dbraw/zinc/82/99/64/1076829964.db2.gz IFZDCIBXBPRQQW-UHFFFAOYSA-N 1 2 418.457 2.278 20 30 HEEDLO Cc1cc(N2CCC[C@@H](N3CC(=O)C(=C4N(C)c5ccccc5N4C)C3=[NH2+])C2)n(C)n1 ZINC000766286876 1076884612 /nfs/dbraw/zinc/88/46/12/1076884612.db2.gz FCTAZCZDNITXSC-MRXNPFEDSA-N 1 2 419.533 2.357 20 30 HEEDLO C#CCOc1ccc(NC(=O)C(=O)N[C@@H](Cc2[nH+]ccn2C)c2ccccc2)cc1 ZINC000743987137 1077280712 /nfs/dbraw/zinc/28/07/12/1077280712.db2.gz WFKUILBIVROLLD-FQEVSTJZSA-N 1 2 402.454 2.471 20 30 HEEDLO Cn1cc[nH+]c1C[C@@H](NC(=O)C(=O)Nc1cccc(OCC#N)c1)c1ccccc1 ZINC000743987474 1077280785 /nfs/dbraw/zinc/28/07/85/1077280785.db2.gz ZKNVEAJPESKOKP-LJQANCHMSA-N 1 2 403.442 2.361 20 30 HEEDLO COc1ccc(-c2nn(CCC#N)cc2C(=O)OCCn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000771935675 1079589986 /nfs/dbraw/zinc/58/99/86/1079589986.db2.gz CMGKXHQYWCIKGG-UHFFFAOYSA-N 1 2 410.390 2.434 20 30 HEEDLO COC(=O)n1ncc(C#N)c1Nc1c2[nH+]ccn2ccc1I ZINC001169970790 1080013075 /nfs/dbraw/zinc/01/30/75/1080013075.db2.gz LPGQPFKCLNDMNJ-UHFFFAOYSA-N 1 2 408.159 2.365 20 30 HEEDLO C#Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767734622 1080069811 /nfs/dbraw/zinc/06/98/11/1080069811.db2.gz MPBHXKJSYNTBDB-QGZVFWFLSA-N 1 2 404.511 2.027 20 30 HEEDLO C#Cc1cccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCCF)c1 ZINC000767734622 1080069820 /nfs/dbraw/zinc/06/98/20/1080069820.db2.gz MPBHXKJSYNTBDB-QGZVFWFLSA-N 1 2 404.511 2.027 20 30 HEEDLO C[N@H+](CCOC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)Cc1ccc(F)cc1 ZINC000769087418 1080935063 /nfs/dbraw/zinc/93/50/63/1080935063.db2.gz BLKQCFGKTYFVRP-UHFFFAOYSA-N 1 2 404.463 2.287 20 30 HEEDLO C[N@@H+](CCOC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)Cc1ccc(F)cc1 ZINC000769087418 1080935069 /nfs/dbraw/zinc/93/50/69/1080935069.db2.gz BLKQCFGKTYFVRP-UHFFFAOYSA-N 1 2 404.463 2.287 20 30 HEEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(C)c(Cl)c(C)c1C#N ZINC001164702657 719840809 /nfs/dbraw/zinc/84/08/09/719840809.db2.gz OOTWCEXBNMAHFG-MGPUTAFESA-N 1 2 406.914 2.456 20 30 HEEDLO N#Cc1cnc(Cl)cc1C(F)(F)N1CCCn2nnc(Cn3cc[nH+]c3)c2C1 ZINC001164832059 720397929 /nfs/dbraw/zinc/39/79/29/720397929.db2.gz YRHMVWZPKTUVNG-UHFFFAOYSA-N 1 2 404.812 2.398 20 30 HEEDLO N#Cc1ccc(Cl)nc1C(F)(F)N1CCCn2nnc(Cn3cc[nH+]c3)c2C1 ZINC001164826904 720398249 /nfs/dbraw/zinc/39/82/49/720398249.db2.gz DWQVFEVGDLMWFD-UHFFFAOYSA-N 1 2 404.812 2.398 20 30 HEEDLO N#Cc1c2c(cnc1N1CCO[C@]3(C1)COCC[N@H+](Cc1cccnc1)C3)CCCC2 ZINC001164914327 721801136 /nfs/dbraw/zinc/80/11/36/721801136.db2.gz LUDRNOBAWHSYFK-XMMPIXPASA-N 1 2 419.529 2.335 20 30 HEEDLO N#Cc1c2c(cnc1N1CCO[C@]3(C1)COCC[N@@H+](Cc1cccnc1)C3)CCCC2 ZINC001164914327 721801137 /nfs/dbraw/zinc/80/11/37/721801137.db2.gz LUDRNOBAWHSYFK-XMMPIXPASA-N 1 2 419.529 2.335 20 30 HEEDLO C#CCN(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)Cc1ccc(F)cc1 ZINC000745984726 1078719164 /nfs/dbraw/zinc/71/91/64/1078719164.db2.gz XQNLDQWLAHDRGK-UHFFFAOYSA-N 1 2 409.505 2.410 20 30 HEEDLO C=CCNc1ncc(C(=O)OCC(=O)N2CC[NH+](Cc3ccsc3)CC2)s1 ZINC000770116760 1078737017 /nfs/dbraw/zinc/73/70/17/1078737017.db2.gz HYPNNYABIFCAOZ-UHFFFAOYSA-N 1 2 406.533 2.304 20 30 HEEDLO C[N@H+](CC(F)F)C1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1 ZINC000746482008 1079038957 /nfs/dbraw/zinc/03/89/57/1079038957.db2.gz MKHSAUOYSYDMHG-UHFFFAOYSA-N 1 2 402.449 2.344 20 30 HEEDLO C[N@@H+](CC(F)F)C1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1 ZINC000746482008 1079038960 /nfs/dbraw/zinc/03/89/60/1079038960.db2.gz MKHSAUOYSYDMHG-UHFFFAOYSA-N 1 2 402.449 2.344 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H](C)Cc2cccc(C(F)(F)F)c2)CC1 ZINC000737842134 1075936201 /nfs/dbraw/zinc/93/62/01/1075936201.db2.gz KOODHWKQQLWMEP-INIZCTEOSA-N 1 2 409.452 2.168 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H](C)Cc2cccc(C(F)(F)F)c2)CC1 ZINC000737842134 1075936208 /nfs/dbraw/zinc/93/62/08/1075936208.db2.gz KOODHWKQQLWMEP-INIZCTEOSA-N 1 2 409.452 2.168 20 30 HEEDLO N#CCN(C(=O)COC(=O)C[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000741349580 1076491009 /nfs/dbraw/zinc/49/10/09/1076491009.db2.gz AWZACEOHYFXTFW-NRFANRHFSA-N 1 2 407.470 2.377 20 30 HEEDLO N#CCN(C(=O)COC(=O)C[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000741349580 1076491016 /nfs/dbraw/zinc/49/10/16/1076491016.db2.gz AWZACEOHYFXTFW-NRFANRHFSA-N 1 2 407.470 2.377 20 30 HEEDLO N#Cc1cccc(-c2nnc(CON=C(N)c3cccc(C[NH+]4CCOCC4)c3)o2)c1 ZINC000742357178 1076829797 /nfs/dbraw/zinc/82/97/97/1076829797.db2.gz QGARZIMCGZPBDF-UHFFFAOYSA-N 1 2 418.457 2.487 20 30 HEEDLO C[C@@H](CC(=O)Nc1ccccc1-n1cc[nH+]c1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742527812 1076848025 /nfs/dbraw/zinc/84/80/25/1076848025.db2.gz NNVNAGLEZTZXKM-AWEZNQCLSA-N 1 2 409.471 2.328 20 30 HEEDLO CCOc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2C2CC2)c1 ZINC000743736723 1077106778 /nfs/dbraw/zinc/10/67/78/1077106778.db2.gz SYONGFGQXFLRRF-KRWDZBQOSA-N 1 2 404.536 2.247 20 30 HEEDLO CCOc1cccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2C2CC2)c1 ZINC000743736723 1077106791 /nfs/dbraw/zinc/10/67/91/1077106791.db2.gz SYONGFGQXFLRRF-KRWDZBQOSA-N 1 2 404.536 2.247 20 30 HEEDLO N#Cc1ccc(NC(=O)C[NH+]2CCC(Oc3ccnc(C(N)=O)c3)CC2)cc1Cl ZINC000772336980 1079829257 /nfs/dbraw/zinc/82/92/57/1079829257.db2.gz YKFAMTAPSHATRY-UHFFFAOYSA-N 1 2 413.865 2.187 20 30 HEEDLO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCc1ccc(-n2cc[nH+]c2)cc1 ZINC000767627188 1080004074 /nfs/dbraw/zinc/00/40/74/1080004074.db2.gz LTXDJWVBGHMEIY-OAHLLOKOSA-N 1 2 410.455 2.154 20 30 HEEDLO C#CCOc1cccc(NC(=O)N2CC[N@@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)c1 ZINC000769233399 1081011360 /nfs/dbraw/zinc/01/13/60/1081011360.db2.gz BFXKUMCZUQZFBH-KRWDZBQOSA-N 1 2 402.495 2.371 20 30 HEEDLO C#CCOc1cccc(NC(=O)N2CC[N@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)c1 ZINC000769233399 1081011371 /nfs/dbraw/zinc/01/13/71/1081011371.db2.gz BFXKUMCZUQZFBH-KRWDZBQOSA-N 1 2 402.495 2.371 20 30 HEEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(Cl)cc(Cl)c3C#N)CC2)C1=O ZINC001164644132 719283886 /nfs/dbraw/zinc/28/38/86/719283886.db2.gz FAZKPDHJLGRZFB-UHFFFAOYSA-N 1 2 412.321 2.019 20 30 HEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(Cl)cc(Cl)c3C#N)CC2)C1=O ZINC001164644132 719283891 /nfs/dbraw/zinc/28/38/91/719283891.db2.gz FAZKPDHJLGRZFB-UHFFFAOYSA-N 1 2 412.321 2.019 20 30 HEEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccncc2)ccc1C#N ZINC001164707395 719866448 /nfs/dbraw/zinc/86/64/48/719866448.db2.gz SAZUESVJQACFLB-AUSIDOKSSA-N 1 2 421.501 2.248 20 30 HEEDLO N#Cc1cc(F)c(Cl)nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913271 721768087 /nfs/dbraw/zinc/76/80/87/721768087.db2.gz VEFSVBSJDPGLHG-HXUWFJFHSA-N 1 2 417.872 2.249 20 30 HEEDLO N#Cc1cc(F)c(Cl)nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913271 721768090 /nfs/dbraw/zinc/76/80/90/721768090.db2.gz VEFSVBSJDPGLHG-HXUWFJFHSA-N 1 2 417.872 2.249 20 30 HEEDLO N#Cc1cc2c(nc1N1CCO[C@@]3(C1)COCC[N@H+](Cc1cccnc1)C3)CCCC2 ZINC001164914952 721793626 /nfs/dbraw/zinc/79/36/26/721793626.db2.gz SADCUAGLFHGFIC-DEOSSOPVSA-N 1 2 419.529 2.335 20 30 HEEDLO N#Cc1cc2c(nc1N1CCO[C@@]3(C1)COCC[N@@H+](Cc1cccnc1)C3)CCCC2 ZINC001164914952 721793634 /nfs/dbraw/zinc/79/36/34/721793634.db2.gz SADCUAGLFHGFIC-DEOSSOPVSA-N 1 2 419.529 2.335 20 30 HEEDLO Cc1nc(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1C#N ZINC001164947666 721974328 /nfs/dbraw/zinc/97/43/28/721974328.db2.gz QDDMYWVKSQYTEM-UHFFFAOYSA-N 1 2 410.909 2.281 20 30 HEEDLO Cc1nc(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1C#N ZINC001164947666 721974329 /nfs/dbraw/zinc/97/43/29/721974329.db2.gz QDDMYWVKSQYTEM-UHFFFAOYSA-N 1 2 410.909 2.281 20 30 HEEDLO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C[C@@H]1C ZINC000766364063 1078925476 /nfs/dbraw/zinc/92/54/76/1078925476.db2.gz KLUBMGOOBZJPEW-QHJFLYIHSA-N 1 2 421.567 2.446 20 30 HEEDLO CC[N@H+]1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C[C@@H]1C ZINC000766364063 1078925487 /nfs/dbraw/zinc/92/54/87/1078925487.db2.gz KLUBMGOOBZJPEW-QHJFLYIHSA-N 1 2 421.567 2.446 20 30 HEEDLO CCOC1CC(CNC(=O)Nc2ccccc2O[C@H](C)C#N)([NH+]2CCOCC2)C1 ZINC000770651281 1078938327 /nfs/dbraw/zinc/93/83/27/1078938327.db2.gz AWQZUFOYCXVQTK-ZGGTZUKQSA-N 1 2 402.495 2.369 20 30 HEEDLO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]C1(C#N)CCCCCC1 ZINC001169168018 1079176505 /nfs/dbraw/zinc/17/65/05/1079176505.db2.gz LVTKKODZMYYSOL-MRXNPFEDSA-N 1 2 400.527 2.199 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1cccc3ccccc31)C2 ZINC001109857833 1079301938 /nfs/dbraw/zinc/30/19/38/1079301938.db2.gz FTUYEOMWCJDFBL-IDINPZAYSA-N 1 2 401.510 2.414 20 30 HEEDLO C#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1c1cccc3ccccc31)C2 ZINC001109857833 1079301943 /nfs/dbraw/zinc/30/19/43/1079301943.db2.gz FTUYEOMWCJDFBL-IDINPZAYSA-N 1 2 401.510 2.414 20 30 HEEDLO N#Cc1ccc(O[C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c(-n4cc[nH+]c4)c3)C2)nc1 ZINC001129338914 1079347391 /nfs/dbraw/zinc/34/73/91/1079347391.db2.gz MUTLQPLUHXUQFP-INIZCTEOSA-N 1 2 404.386 2.341 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@@H](C)c2cccc(C(F)(F)F)c2)CC1 ZINC000737842687 1075936174 /nfs/dbraw/zinc/93/61/74/1075936174.db2.gz OQUZLOQDWURXKV-MRXNPFEDSA-N 1 2 409.452 2.483 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@@H](C)c2cccc(C(F)(F)F)c2)CC1 ZINC000737842687 1075936181 /nfs/dbraw/zinc/93/61/81/1075936181.db2.gz OQUZLOQDWURXKV-MRXNPFEDSA-N 1 2 409.452 2.483 20 30 HEEDLO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCN(CC(=O)N2CCCC[C@H]2C)CC1 ZINC000739837879 1076087533 /nfs/dbraw/zinc/08/75/33/1076087533.db2.gz KZVWHDBKGQKZJD-GOSISDBHSA-N 1 2 421.549 2.101 20 30 HEEDLO COC(=O)[C@H](c1ccc(C#N)cc1)N(C)CC[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000739916254 1076092666 /nfs/dbraw/zinc/09/26/66/1076092666.db2.gz WEEDMYGXKWXGDI-IBGZPJMESA-N 1 2 416.522 2.257 20 30 HEEDLO CN1c2ccccc2N(C)C1=C1C(=[NH2+])N([C@@H]2CCC[C@H](S(C)(=O)=O)C2)CC1=O ZINC000740943399 1076309545 /nfs/dbraw/zinc/30/95/45/1076309545.db2.gz LAOXBMGIOSDZJE-KGLIPLIRSA-N 1 2 402.520 2.002 20 30 HEEDLO Cc1cc(N2CCN(S(=O)(=O)c3cccc(F)c3C#N)CC2)nc(C(C)C)[nH+]1 ZINC000741157638 1076389966 /nfs/dbraw/zinc/38/99/66/1076389966.db2.gz JYBAQZHUOYOABH-UHFFFAOYSA-N 1 2 403.483 2.430 20 30 HEEDLO COc1ccccc1N=C1SC(CC(=O)NCCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C ZINC000741450281 1076532749 /nfs/dbraw/zinc/53/27/49/1076532749.db2.gz VZWANMYNGXCOFN-QGPMSJSTSA-N 1 2 418.563 2.493 20 30 HEEDLO COc1ccccc1N=C1S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C ZINC000741450281 1076532754 /nfs/dbraw/zinc/53/27/54/1076532754.db2.gz VZWANMYNGXCOFN-QGPMSJSTSA-N 1 2 418.563 2.493 20 30 HEEDLO Cc1cc(N2CC[C@H](O[NH+]=C(N)c3ccc(OCc4cccnc4)cc3)C2=O)n(C)n1 ZINC000742357060 1076830008 /nfs/dbraw/zinc/83/00/08/1076830008.db2.gz NJRHDGPIBBZDDV-IBGZPJMESA-N 1 2 420.473 2.145 20 30 HEEDLO Cn1ccc(N2CCC[C@H](O[NH+]=C(N)c3ccc(OCc4cccnc4)cc3)C2=O)n1 ZINC000742357325 1076830297 /nfs/dbraw/zinc/83/02/97/1076830297.db2.gz UJOMFPBJHGQBCY-IBGZPJMESA-N 1 2 420.473 2.227 20 30 HEEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1ccccc1Cn1cc[nH+]c1 ZINC000743882446 1077168162 /nfs/dbraw/zinc/16/81/62/1077168162.db2.gz WYRPTFFOOIYKOB-UHFFFAOYSA-N 1 2 406.417 2.337 20 30 HEEDLO C#CCOc1ccc(C(=O)OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000745213907 1077779350 /nfs/dbraw/zinc/77/93/50/1077779350.db2.gz WNMOLCSIHAFJSS-UHFFFAOYSA-N 1 2 408.454 2.326 20 30 HEEDLO N#Cc1ccc(NCCNc2cc(NCCNc3ccc(C#N)cn3)[nH+]cn2)nc1 ZINC000771978565 1079619911 /nfs/dbraw/zinc/61/99/11/1079619911.db2.gz WAWOPNHPUYUWHD-UHFFFAOYSA-N 1 2 400.450 2.058 20 30 HEEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000772319775 1079806508 /nfs/dbraw/zinc/80/65/08/1079806508.db2.gz TXDAVFXUOGASLH-NRFANRHFSA-N 1 2 417.465 2.398 20 30 HEEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000772319775 1079806510 /nfs/dbraw/zinc/80/65/10/1079806510.db2.gz TXDAVFXUOGASLH-NRFANRHFSA-N 1 2 417.465 2.398 20 30 HEEDLO C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1cc[nH+]c(N(C)C)c1 ZINC000767466492 1079868519 /nfs/dbraw/zinc/86/85/19/1079868519.db2.gz JJKJLBRWMJZMKG-QHCPKHFHSA-N 1 2 420.469 2.356 20 30 HEEDLO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](Cc2ccc(O[C@H](C)C#N)cc2)CC1 ZINC000768215909 1080417710 /nfs/dbraw/zinc/41/77/10/1080417710.db2.gz OZYJCSGOLPJCSV-OAHLLOKOSA-N 1 2 418.519 2.479 20 30 HEEDLO Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+](Cc2ccc(O[C@H](C)C#N)cc2)CC1 ZINC000768215909 1080417712 /nfs/dbraw/zinc/41/77/12/1080417712.db2.gz OZYJCSGOLPJCSV-OAHLLOKOSA-N 1 2 418.519 2.479 20 30 HEEDLO CC(C)(C#N)c1ccccc1COC(=O)CC[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000786997959 1080910365 /nfs/dbraw/zinc/91/03/65/1080910365.db2.gz ANNPOGOJOWUSRS-HXUWFJFHSA-N 1 2 413.518 2.244 20 30 HEEDLO C#CCNC(=O)CN1CC[NH+](Cc2c(C)nn(Cc3ccc(Cl)cc3)c2C)CC1 ZINC000769320114 1081041087 /nfs/dbraw/zinc/04/10/87/1081041087.db2.gz IBLLTYPLUGQVOO-UHFFFAOYSA-N 1 2 413.953 2.069 20 30 HEEDLO COCCn1cc([C@H]2[C@H](CNC(=O)c3c[nH+]c(C)[nH]3)CC(=O)N2C(C)(C)C)cn1 ZINC000328604873 569417820 /nfs/dbraw/zinc/41/78/20/569417820.db2.gz LRGLRWPOACVHBI-KBXCAEBGSA-N 1 2 402.499 2.254 20 30 HEEDLO Cc1cccc(CC(=O)NC[C@H]2CCn3ncc(C(=O)N4CC[NH+](C)CC4)c3C2)c1 ZINC000328605664 569418100 /nfs/dbraw/zinc/41/81/00/569418100.db2.gz OPIKEVFTQZLKFX-IBGZPJMESA-N 1 2 409.534 2.341 20 30 HEEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(Cl)c(Cl)cc3C#N)CC2)C1=O ZINC001164637994 719274583 /nfs/dbraw/zinc/27/45/83/719274583.db2.gz BXSJYCBQYIIBNJ-UHFFFAOYSA-N 1 2 412.321 2.019 20 30 HEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(Cl)c(Cl)cc3C#N)CC2)C1=O ZINC001164637994 719274585 /nfs/dbraw/zinc/27/45/85/719274585.db2.gz BXSJYCBQYIIBNJ-UHFFFAOYSA-N 1 2 412.321 2.019 20 30 HEEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H](Oc2cccc(Cl)c2)C(C)C)CC1 ZINC000769778088 1078552296 /nfs/dbraw/zinc/55/22/96/1078552296.db2.gz NHLNWAIGFPQISD-HXUWFJFHSA-N 1 2 405.926 2.027 20 30 HEEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](Oc2cccc(Cl)c2)C(C)C)CC1 ZINC000769778088 1078552298 /nfs/dbraw/zinc/55/22/98/1078552298.db2.gz NHLNWAIGFPQISD-HXUWFJFHSA-N 1 2 405.926 2.027 20 30 HEEDLO CC(C)(C)OC(=O)NCc1ccc(C(N)=[NH+]OCC(=O)NCc2ccco2)cc1 ZINC000769843317 1078603843 /nfs/dbraw/zinc/60/38/43/1078603843.db2.gz ZOHKMYNRXOWGEK-UHFFFAOYSA-N 1 2 402.451 2.258 20 30 HEEDLO Cc1ccc(N2CC[C@H](NC(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)C2=O)cc1 ZINC000745855338 1078672673 /nfs/dbraw/zinc/67/26/73/1078672673.db2.gz YEEXNJUCDYGVGZ-QFIPXVFZSA-N 1 2 417.513 2.499 20 30 HEEDLO Cc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4c(=O)n3CC#N)C2)nc1 ZINC000746457211 1078995772 /nfs/dbraw/zinc/99/57/72/1078995772.db2.gz KWNHFYYBLNFFGM-QGZVFWFLSA-N 1 2 416.485 2.474 20 30 HEEDLO Cc1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4c(=O)n3CC#N)C2)nc1 ZINC000746457211 1078995762 /nfs/dbraw/zinc/99/57/62/1078995762.db2.gz KWNHFYYBLNFFGM-QGZVFWFLSA-N 1 2 416.485 2.474 20 30 HEEDLO Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)C1 ZINC000770797357 1079021022 /nfs/dbraw/zinc/02/10/22/1079021022.db2.gz YDLPEEWKMDZCPR-PMPSAXMXSA-N 1 2 402.499 2.068 20 30 HEEDLO CCN(CC(F)(F)F)C(=O)[C@H]1CCC[N@H+](Cn2cc3c(c(C#N)c2=O)CCC3)C1 ZINC000766637283 1079209506 /nfs/dbraw/zinc/20/95/06/1079209506.db2.gz OXXQXJRJZHWFIT-HNNXBMFYSA-N 1 2 410.440 2.289 20 30 HEEDLO CCN(CC(F)(F)F)C(=O)[C@H]1CCC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCC3)C1 ZINC000766637283 1079209512 /nfs/dbraw/zinc/20/95/12/1079209512.db2.gz OXXQXJRJZHWFIT-HNNXBMFYSA-N 1 2 410.440 2.289 20 30 HEEDLO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cc(-n3cc[nH+]c3)ccn2)cc1 ZINC000771472805 1079350792 /nfs/dbraw/zinc/35/07/92/1079350792.db2.gz IXKFIARSORATCL-LYBHJNIJSA-N 1 2 424.486 2.332 20 30 HEEDLO CCn1cc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2C2CCCC2)cn1 ZINC000741448529 1076532681 /nfs/dbraw/zinc/53/26/81/1076532681.db2.gz AZQPZTAWNFDQJS-QGZVFWFLSA-N 1 2 420.583 2.235 20 30 HEEDLO CCn1cc(N=C2S[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N2C2CCCC2)cn1 ZINC000741448529 1076532694 /nfs/dbraw/zinc/53/26/94/1076532694.db2.gz AZQPZTAWNFDQJS-QGZVFWFLSA-N 1 2 420.583 2.235 20 30 HEEDLO COc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2CC(C)C)cn1 ZINC000741449722 1076533000 /nfs/dbraw/zinc/53/30/00/1076533000.db2.gz PPJMFMJKKKJNLW-INIZCTEOSA-N 1 2 421.567 2.136 20 30 HEEDLO COc1ccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2CC(C)C)cn1 ZINC000741449722 1076533007 /nfs/dbraw/zinc/53/30/07/1076533007.db2.gz PPJMFMJKKKJNLW-INIZCTEOSA-N 1 2 421.567 2.136 20 30 HEEDLO CN(C)c1ccc([NH+]2CCC(NC(=O)C(=O)Nc3ccc(F)c(C#N)c3)CC2)cc1 ZINC000743944725 1077238208 /nfs/dbraw/zinc/23/82/08/1077238208.db2.gz OALJRTYMFFBJMI-UHFFFAOYSA-N 1 2 409.465 2.487 20 30 HEEDLO C#CCC[NH+]1CCN(C(=O)CSCC(=O)Nc2cccc(Br)c2)CC1 ZINC000744364438 1077372051 /nfs/dbraw/zinc/37/20/51/1077372051.db2.gz ANDHMJVBIOJYJC-UHFFFAOYSA-N 1 2 424.364 2.288 20 30 HEEDLO O=S(=O)(c1ccccc1N=NCc1ccc(-n2cc[nH+]c2)cc1)N1CCOCC1 ZINC000745201257 1077774272 /nfs/dbraw/zinc/77/42/72/1077774272.db2.gz NSOICUKGSXNEMJ-UHFFFAOYSA-N 1 2 411.487 2.339 20 30 HEEDLO C#CCOc1ccc(C(=O)OCC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000745216864 1077780131 /nfs/dbraw/zinc/78/01/31/1077780131.db2.gz CNZAWUVCJSPLFK-UHFFFAOYSA-N 1 2 422.481 2.004 20 30 HEEDLO C[N@H+](CC(=O)OCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCSC1 ZINC000767112547 1079666392 /nfs/dbraw/zinc/66/63/92/1079666392.db2.gz QZNSRYWKCHDQIU-MRXNPFEDSA-N 1 2 414.449 2.154 20 30 HEEDLO C[N@@H+](CC(=O)OCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCSC1 ZINC000767112547 1079666393 /nfs/dbraw/zinc/66/63/93/1079666393.db2.gz QZNSRYWKCHDQIU-MRXNPFEDSA-N 1 2 414.449 2.154 20 30 HEEDLO COc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1CCCF ZINC000767740741 1080060756 /nfs/dbraw/zinc/06/07/56/1080060756.db2.gz XEMIDWRDTCLCKT-INIZCTEOSA-N 1 2 410.515 2.054 20 30 HEEDLO COc1ccccc1N=C1S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1CCCF ZINC000767740741 1080060766 /nfs/dbraw/zinc/06/07/66/1080060766.db2.gz XEMIDWRDTCLCKT-INIZCTEOSA-N 1 2 410.515 2.054 20 30 HEEDLO CC(C)(C#N)c1ccccc1COC(=O)CC[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000786997957 1080910262 /nfs/dbraw/zinc/91/02/62/1080910262.db2.gz ANNPOGOJOWUSRS-FQEVSTJZSA-N 1 2 413.518 2.244 20 30 HEEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(C)c(Cl)c(C)c1C#N ZINC001164702661 719840710 /nfs/dbraw/zinc/84/07/10/719840710.db2.gz OOTWCEXBNMAHFG-YWZLYKJASA-N 1 2 406.914 2.456 20 30 HEEDLO NC(=NOCC(=O)NCc1cccc(Cl)c1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000745450984 1078487408 /nfs/dbraw/zinc/48/74/08/1078487408.db2.gz YZHOJRDPNUYPAW-UHFFFAOYSA-N 1 2 416.909 2.126 20 30 HEEDLO N#Cc1ccc(CN2C(=O)CN(C[N@@H+]3CC[C@@]4(C3)OCc3ccccc34)C2=O)cc1 ZINC000769778513 1078552313 /nfs/dbraw/zinc/55/23/13/1078552313.db2.gz SKMLQOUCIJZHNZ-QHCPKHFHSA-N 1 2 402.454 2.411 20 30 HEEDLO N#Cc1ccc(CN2C(=O)CN(C[N@H+]3CC[C@@]4(C3)OCc3ccccc34)C2=O)cc1 ZINC000769778513 1078552316 /nfs/dbraw/zinc/55/23/16/1078552316.db2.gz SKMLQOUCIJZHNZ-QHCPKHFHSA-N 1 2 402.454 2.411 20 30 HEEDLO C[C@@H](O[NH+]=C(N)c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)NCC(F)(F)F ZINC000769843319 1078603875 /nfs/dbraw/zinc/60/38/75/1078603875.db2.gz ZQPYHBTZDQEKEC-LLVKDONJSA-N 1 2 418.416 2.415 20 30 HEEDLO CC(C)(C)OC(=O)N1CCN(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000770210882 1078788809 /nfs/dbraw/zinc/78/88/09/1078788809.db2.gz OSIFFPNJLROYDL-UHFFFAOYSA-N 1 2 413.522 2.349 20 30 HEEDLO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+](Cc1ccc(C#N)cc1)C1CC1)C2=O ZINC000746115049 1078794149 /nfs/dbraw/zinc/79/41/49/1078794149.db2.gz HKWDDKRLJAMAQS-UHFFFAOYSA-N 1 2 409.490 2.055 20 30 HEEDLO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+](Cc1ccc(C#N)cc1)C1CC1)C2=O ZINC000746115049 1078794154 /nfs/dbraw/zinc/79/41/54/1078794154.db2.gz HKWDDKRLJAMAQS-UHFFFAOYSA-N 1 2 409.490 2.055 20 30 HEEDLO COc1cc(C[N@@H+]2CCN(c3nccnc3C#N)C[C@H]2C)ccc1OC(=O)C1CC1 ZINC000770305114 1078824877 /nfs/dbraw/zinc/82/48/77/1078824877.db2.gz JGBSXWVZVQGHEE-OAHLLOKOSA-N 1 2 407.474 2.383 20 30 HEEDLO COc1cc(C[N@H+]2CCN(c3nccnc3C#N)C[C@H]2C)ccc1OC(=O)C1CC1 ZINC000770305114 1078824879 /nfs/dbraw/zinc/82/48/79/1078824879.db2.gz JGBSXWVZVQGHEE-OAHLLOKOSA-N 1 2 407.474 2.383 20 30 HEEDLO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CC[NH+](CC[S@](C)=O)CC1 ZINC000746474299 1079027950 /nfs/dbraw/zinc/02/79/50/1079027950.db2.gz MMVZEDBTFJAZRN-HBIPHATFSA-N 1 2 422.620 2.212 20 30 HEEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NCC1CCCCC1 ZINC001109826419 1079219572 /nfs/dbraw/zinc/21/95/72/1079219572.db2.gz HPHDLXCZCKCLDP-PTXJCGOLSA-N 1 2 403.567 2.386 20 30 HEEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NCC1CCCCC1 ZINC001109826419 1079219585 /nfs/dbraw/zinc/21/95/85/1079219585.db2.gz HPHDLXCZCKCLDP-PTXJCGOLSA-N 1 2 403.567 2.386 20 30 HEEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000741455830 1076535271 /nfs/dbraw/zinc/53/52/71/1076535271.db2.gz OOUWOSCQIALTKA-MSOLQXFVSA-N 1 2 418.563 2.255 20 30 HEEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000741455830 1076535277 /nfs/dbraw/zinc/53/52/77/1076535277.db2.gz OOUWOSCQIALTKA-MSOLQXFVSA-N 1 2 418.563 2.255 20 30 HEEDLO CN(C)c1ccc([NH+]2CCC(NC(=O)NCCNc3ccc(C#N)cn3)CC2)cc1 ZINC000743550760 1077067493 /nfs/dbraw/zinc/06/74/93/1077067493.db2.gz FMDTVYZPDBYQNE-UHFFFAOYSA-N 1 2 407.522 2.399 20 30 HEEDLO C[N@@H+]1CCO[C@H]([C@@H](NC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)c2ccc(Cl)cc2)C1 ZINC000766321547 1077490296 /nfs/dbraw/zinc/49/02/96/1077490296.db2.gz QRHANGKGIMMZQI-UFYCRDLUSA-N 1 2 417.941 2.093 20 30 HEEDLO C[N@H+]1CCO[C@H]([C@@H](NC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)c2ccc(Cl)cc2)C1 ZINC000766321547 1077490310 /nfs/dbraw/zinc/49/03/10/1077490310.db2.gz QRHANGKGIMMZQI-UFYCRDLUSA-N 1 2 417.941 2.093 20 30 HEEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccc(F)cc2F)N(CCCF)C1=O ZINC000767738301 1080058852 /nfs/dbraw/zinc/05/88/52/1080058852.db2.gz RNGALQSWLKEOEP-HNNXBMFYSA-N 1 2 416.469 2.324 20 30 HEEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2ccc(F)cc2F)N(CCCF)C1=O ZINC000767738301 1080058862 /nfs/dbraw/zinc/05/88/62/1080058862.db2.gz RNGALQSWLKEOEP-HNNXBMFYSA-N 1 2 416.469 2.324 20 30 HEEDLO C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NCC1CCCCC1 ZINC001109304055 1080587511 /nfs/dbraw/zinc/58/75/11/1080587511.db2.gz HRJIIDKSYUGTFX-MJCUULBUSA-N 1 2 403.567 2.386 20 30 HEEDLO C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NCC1CCCCC1 ZINC001109304055 1080587520 /nfs/dbraw/zinc/58/75/20/1080587520.db2.gz HRJIIDKSYUGTFX-MJCUULBUSA-N 1 2 403.567 2.386 20 30 HEEDLO N#Cc1cc(C#N)c(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)nc1Cl ZINC001164943734 721973838 /nfs/dbraw/zinc/97/38/38/721973838.db2.gz CLWXOYXNFWHBIT-UHFFFAOYSA-N 1 2 420.904 2.449 20 30 HEEDLO N#Cc1cc(C#N)c(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)nc1Cl ZINC001164943734 721973840 /nfs/dbraw/zinc/97/38/40/721973840.db2.gz CLWXOYXNFWHBIT-UHFFFAOYSA-N 1 2 420.904 2.449 20 30 HEEDLO