smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006193061 561702800 /nfs/dbraw/zinc/70/28/00/561702800.db2.gz YYASMDQFYHKYJI-UHFFFAOYSA-N 2 1 517.740 3.058 1 0 KGAFMP C[NH+]1CCOCC[N@H+](C)CCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CC1)C(=O)NC2=O ZINC000013538519 561718024 /nfs/dbraw/zinc/71/80/24/561718024.db2.gz JHWNRWTWKSNTOD-UHFFFAOYSA-N 2 1 511.626 3.057 1 0 KGAFMP COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCC[NH+]2CCSCC2)C(C)C)ccc1OC ZINC000014967568 561750094 /nfs/dbraw/zinc/75/00/94/561750094.db2.gz ZLNLLXMJYGLSPC-DNZIZEQUSA-N 2 1 553.810 3.195 1 0 KGAFMP Cc1[nH+]ccn1CCCCc1ccc([C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC2CCCCC2)cc1 ZINC000026146588 561767326 /nfs/dbraw/zinc/76/73/26/561767326.db2.gz XSCWSEUDIADRCA-YYXXCONNSA-N 2 1 610.844 3.495 1 0 KGAFMP COc1ccccc1OCC[NH+]1CCN(c2ccc(=O)n(CCCCC[NH+]3CCN(c4ccccc4OC)CC3)n2)CC1 ZINC000026251352 561774273 /nfs/dbraw/zinc/77/42/73/561774273.db2.gz HZFDSBWZDWPAOS-UHFFFAOYSA-N 2 1 590.769 3.454 1 0 KGAFMP COc1ccccc1OCC[NH+]1CCN(c2ccc(=O)n(CCCC[NH+]3CCN(c4ccccc4OC)CC3)n2)CC1 ZINC000026260047 561775470 /nfs/dbraw/zinc/77/54/70/561775470.db2.gz BMDUFJCFZKSOPF-UHFFFAOYSA-N 2 1 576.742 3.064 1 0 KGAFMP CCc1[nH+]ccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC2CCCCC2)cc1 ZINC000026576159 561799952 /nfs/dbraw/zinc/79/99/52/561799952.db2.gz LZBMUKLGBZVMDG-KYJUHHDHSA-N 2 1 610.844 3.188 1 0 KGAFMP O=C(CC[NH+]1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@H+]3CCCC[C@H]3CO)ccc1-2 ZINC000026642922 561806959 /nfs/dbraw/zinc/80/69/59/561806959.db2.gz BNVMSUQCMMPETM-PSWAGMNNSA-N 2 1 548.684 3.249 1 0 KGAFMP O=C(CC[NH+]1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@H+]3CCCC[C@H]3CO)ccc1-2 ZINC000026642922 561806958 /nfs/dbraw/zinc/80/69/58/561806958.db2.gz BNVMSUQCMMPETM-PSWAGMNNSA-N 2 1 548.684 3.249 1 0 KGAFMP O=C(CC[NH+]1CCCC[C@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@H+]3CCCC[C@@H]3CO)ccc1-2 ZINC000026642922 561806957 /nfs/dbraw/zinc/80/69/57/561806957.db2.gz BNVMSUQCMMPETM-PSWAGMNNSA-N 2 1 548.684 3.249 1 0 KGAFMP O=C(CC[NH+]1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@H+]3CCCC[C@@H]3CO)ccc1-2 ZINC000026642928 561806964 /nfs/dbraw/zinc/80/69/64/561806964.db2.gz BNVMSUQCMMPETM-DNQXCXABSA-N 2 1 548.684 3.249 1 0 KGAFMP CC(C)[C@H](NC(=O)CCCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H]([NH2+]Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C ZINC000026825996 561821990 /nfs/dbraw/zinc/82/19/90/561821990.db2.gz NNIGRBMKHHHZSZ-ALKAVZJCSA-N 2 1 714.952 3.350 1 0 KGAFMP C[NH+]1CCOCCOCC[N@H+](C)CCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CC1)C(=O)NC2=O ZINC000026830576 561822905 /nfs/dbraw/zinc/82/29/05/561822905.db2.gz BEYBHILIDYTJTL-UHFFFAOYSA-N 2 1 555.679 3.074 1 0 KGAFMP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)C[NH+](C)C ZINC000026841086 561825868 /nfs/dbraw/zinc/82/58/68/561825868.db2.gz MPJMHWQKYUWWPT-UNHBOTDCSA-N 2 1 550.744 3.353 1 0 KGAFMP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)C[NH+](C)C ZINC000026841086 561825866 /nfs/dbraw/zinc/82/58/66/561825866.db2.gz MPJMHWQKYUWWPT-UNHBOTDCSA-N 2 1 550.744 3.353 1 0 KGAFMP CC(C)[C@H](NC(=O)[C@H]([NH2+]Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)NCc1ccccc1 ZINC000027549520 561867656 /nfs/dbraw/zinc/86/76/56/561867656.db2.gz VJHZDWQWSCSDRT-PCYHVKPNSA-N 2 1 615.819 3.064 1 0 KGAFMP COc1ccc(C[NH2+][C@@H](C(=O)N[C@H](C(=O)NCC[NH+](C)C)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1 ZINC000027555342 561869318 /nfs/dbraw/zinc/86/93/18/561869318.db2.gz QZXHATGDDANHJQ-RHAMUZCRSA-N 2 1 746.950 3.011 1 0 KGAFMP C[C@@H](NC(=O)CC[NH+]1CCOCC1)C(=O)N1CCC[N@@H+](CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027739678 561882315 /nfs/dbraw/zinc/88/23/15/561882315.db2.gz ITKGTSPABAPZEV-XMMPIXPASA-N 2 1 614.763 3.139 1 0 KGAFMP C[C@@H](NC(=O)CC[NH+]1CCOCC1)C(=O)N1CCC[N@H+](CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027739678 561882312 /nfs/dbraw/zinc/88/23/12/561882312.db2.gz ITKGTSPABAPZEV-XMMPIXPASA-N 2 1 614.763 3.139 1 0 KGAFMP C[NH+](C)CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000027860493 561886987 /nfs/dbraw/zinc/88/69/87/561886987.db2.gz BWCPEJTYOIDPGP-FQLXRVMXSA-N 2 1 590.168 3.371 1 0 KGAFMP C[NH+](C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000027860502 561886970 /nfs/dbraw/zinc/88/69/70/561886970.db2.gz VJWZUOKQCXSJRH-FQLXRVMXSA-N 2 1 560.142 3.492 1 0 KGAFMP C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000027987667 561892525 /nfs/dbraw/zinc/89/25/25/561892525.db2.gz LWCSIJCNJWUOSS-LOCTXWJHSA-N 2 1 621.734 3.044 1 0 KGAFMP C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000027987667 561892524 /nfs/dbraw/zinc/89/25/24/561892524.db2.gz LWCSIJCNJWUOSS-LOCTXWJHSA-N 2 1 621.734 3.044 1 0 KGAFMP C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[NH+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000027987667 561892523 /nfs/dbraw/zinc/89/25/23/561892523.db2.gz LWCSIJCNJWUOSS-LOCTXWJHSA-N 2 1 621.734 3.044 1 0 KGAFMP CCOC(=O)[C@]1(C)C[N@@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(N)=[NH2+])c1 ZINC000028223010 561907579 /nfs/dbraw/zinc/90/75/79/561907579.db2.gz SVASUNOMHIDAOX-RBJSKKJNSA-N 2 1 520.655 3.454 1 0 KGAFMP CC(C)OC(=O)[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(N)=[NH2+])c1 ZINC000028223075 561907559 /nfs/dbraw/zinc/90/75/59/561907559.db2.gz NWNRXYIFWXPWLQ-LOSJGSFVSA-N 2 1 520.655 3.452 1 0 KGAFMP C[C@@H]([NH2+]CCN1CCOCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028345841 561914901 /nfs/dbraw/zinc/91/49/01/561914901.db2.gz DKMUIQJKELMNOP-WTWHSOPRSA-N 2 1 659.275 3.413 1 0 KGAFMP C[C@H]([NH2+]CCN1CCOCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028345848 561914875 /nfs/dbraw/zinc/91/48/75/561914875.db2.gz DKMUIQJKELMNOP-HOMOBGQPSA-N 2 1 659.275 3.413 1 0 KGAFMP C[C@@H](N[C@H]1CC[NH2+]C1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028372968 561918572 /nfs/dbraw/zinc/91/85/72/561918572.db2.gz YUWKIIAXKBDHDF-XKVUGKNPSA-N 2 1 615.222 3.443 1 0 KGAFMP C[C@H](N[C@H]1CC[NH2+]C1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028372976 561918583 /nfs/dbraw/zinc/91/85/83/561918583.db2.gz YUWKIIAXKBDHDF-ZXNUCTKFSA-N 2 1 615.222 3.443 1 0 KGAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[NH+]([C@@H]2CCCC[C@@H]2Cn2cncn2)CC1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000028379668 561919779 /nfs/dbraw/zinc/91/97/79/561919779.db2.gz IGHTWKPRGHQWSS-RRFVUZEHSA-N 2 1 590.172 3.077 1 0 KGAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[NH+]([C@@H]2CCCC[C@@H]2Cn2cncn2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000028379677 561919792 /nfs/dbraw/zinc/91/97/92/561919792.db2.gz IGHTWKPRGHQWSS-PYYPWFDZSA-N 2 1 590.172 3.077 1 0 KGAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[NH+](C2(Cn3cncn3)CCCCC2)CC1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000028379705 561919749 /nfs/dbraw/zinc/91/97/49/561919749.db2.gz UADIYHHRKSUFNM-URLMMPGGSA-N 2 1 590.172 3.221 1 0 KGAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[NH+](C2(Cn3cncn3)CCCCC2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000028379714 561919963 /nfs/dbraw/zinc/91/99/63/561919963.db2.gz UADIYHHRKSUFNM-FQLXRVMXSA-N 2 1 590.172 3.221 1 0 KGAFMP C[C@@H](NCC[NH+]1CCCCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1 ZINC000028385065 561920919 /nfs/dbraw/zinc/92/09/19/561920919.db2.gz LSTWRRQPSAORMM-UFHPHHKVSA-N 2 1 569.194 3.201 1 0 KGAFMP C[C@H](NCC[NH+]1CCCCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1 ZINC000028385071 561920961 /nfs/dbraw/zinc/92/09/61/561920961.db2.gz LSTWRRQPSAORMM-RBJSKKJNSA-N 2 1 569.194 3.201 1 0 KGAFMP C[NH+](C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)CCC[NH+](C)C)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028390870 561922199 /nfs/dbraw/zinc/92/21/99/561922199.db2.gz GGIYOZBIGUNQGO-JGCGQSQUSA-N 2 1 618.779 3.460 1 0 KGAFMP C[NH+](C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)CCC[NH+](C)C)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028390876 561922251 /nfs/dbraw/zinc/92/22/51/561922251.db2.gz GGIYOZBIGUNQGO-YTTGMZPUSA-N 2 1 618.779 3.460 1 0 KGAFMP C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CC[NH+](C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028457391 561924205 /nfs/dbraw/zinc/92/42/05/561924205.db2.gz UZFFOUXHLLIHAK-ASDIUBQGSA-N 2 1 555.808 3.286 1 0 KGAFMP [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](C2(CNC(=O)c3ccco3)CCCCC2)CC1 ZINC000028463976 561925961 /nfs/dbraw/zinc/92/59/61/561925961.db2.gz LATBGKQTCDABGP-HSZRJFAPSA-N 2 1 578.541 3.240 1 0 KGAFMP C[NH+](C)CCCOc1ccc(C[N@H+]2CC[C@H](NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000028468465 561926618 /nfs/dbraw/zinc/92/66/18/561926618.db2.gz JWHACHFNEQIFPH-FQEVSTJZSA-N 2 1 507.462 3.444 1 0 KGAFMP CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1 ZINC000028473947 561927507 /nfs/dbraw/zinc/92/75/07/561927507.db2.gz FIJHMGZJAOFINH-BDYUSTAISA-N 2 1 552.716 3.210 1 0 KGAFMP CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1 ZINC000028476874 561928439 /nfs/dbraw/zinc/92/84/39/561928439.db2.gz HZWJLPCVDQVUIQ-AHWVRZQESA-N 2 1 538.689 3.281 1 0 KGAFMP NC(=[NH2+])NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CC[N@@H+](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1 ZINC000028523037 561929877 /nfs/dbraw/zinc/92/98/77/561929877.db2.gz MWRCZRAFVXJXHL-LQJZCPKCSA-N 2 1 633.797 3.160 1 0 KGAFMP NC(=[NH2+])NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CC[N@H+](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1 ZINC000028523037 561929875 /nfs/dbraw/zinc/92/98/75/561929875.db2.gz MWRCZRAFVXJXHL-LQJZCPKCSA-N 2 1 633.797 3.160 1 0 KGAFMP C[N@H+]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5C[NH2+]4)CC3)c2C1 ZINC000028528043 561932637 /nfs/dbraw/zinc/93/26/37/561932637.db2.gz UQDXUVBGZUJJRB-LOYHVIPDSA-N 2 1 572.153 3.419 1 0 KGAFMP C[N@@H+]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5C[NH2+]4)CC3)c2C1 ZINC000028528043 561932635 /nfs/dbraw/zinc/93/26/35/561932635.db2.gz UQDXUVBGZUJJRB-LOYHVIPDSA-N 2 1 572.153 3.419 1 0 KGAFMP [NH3+][C@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5C[NH2+]4)CC3)c2C1 ZINC000028528132 561932781 /nfs/dbraw/zinc/93/27/81/561932781.db2.gz QWNBVDNCFXIFBS-GNSPLJBXSA-N 2 1 572.153 3.247 1 0 KGAFMP Nc1[nH]c([C@@H]2c3[nH+]c(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH+]1 ZINC000028536709 561935073 /nfs/dbraw/zinc/93/50/73/561935073.db2.gz ZPPBXYMLLGMARQ-DOZZXWOPSA-N 2 1 699.206 3.021 1 0 KGAFMP Nc1[nH]cc([C@@H]2c3[nH]c(N)[nH+]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH+]1 ZINC000028536709 561935072 /nfs/dbraw/zinc/93/50/72/561935072.db2.gz ZPPBXYMLLGMARQ-DOZZXWOPSA-N 2 1 699.206 3.021 1 0 KGAFMP CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@@H]2C[N@@H+](CCO)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028824146 561969152 /nfs/dbraw/zinc/96/91/52/561969152.db2.gz GNCBACBBVLPOJV-ARNLJNQMSA-N 2 1 503.062 3.491 1 0 KGAFMP C[NH+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[N@H+](Cc1ccccc1)C2 ZINC000028863556 561972303 /nfs/dbraw/zinc/97/23/03/561972303.db2.gz PMLQGDADHNUPJW-UHFFFAOYSA-N 2 1 545.634 3.464 1 0 KGAFMP C[NH+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[N@@H+](Cc1ccccc1)C2 ZINC000028863556 561972301 /nfs/dbraw/zinc/97/23/01/561972301.db2.gz PMLQGDADHNUPJW-UHFFFAOYSA-N 2 1 545.634 3.464 1 0 KGAFMP C[N@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[NH+](Cc1ccccc1)C2 ZINC000028863556 561972299 /nfs/dbraw/zinc/97/22/99/561972299.db2.gz PMLQGDADHNUPJW-UHFFFAOYSA-N 2 1 545.634 3.464 1 0 KGAFMP COc1ccccc1C[NH+]1CCc2c(c(=O)n(CC[N@@H+](C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1 ZINC000028864110 561972511 /nfs/dbraw/zinc/97/25/11/561972511.db2.gz XEKPCGPXQHLERF-UHFFFAOYSA-N 2 1 575.660 3.473 1 0 KGAFMP COc1ccccc1C[NH+]1CCc2c(c(=O)n(CC[N@H+](C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1 ZINC000028864110 561972510 /nfs/dbraw/zinc/97/25/10/561972510.db2.gz XEKPCGPXQHLERF-UHFFFAOYSA-N 2 1 575.660 3.473 1 0 KGAFMP COc1ccccc1C[N@H+]1CCc2c(c(=O)n(CC[NH+](C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1 ZINC000028864110 561972508 /nfs/dbraw/zinc/97/25/08/561972508.db2.gz XEKPCGPXQHLERF-UHFFFAOYSA-N 2 1 575.660 3.473 1 0 KGAFMP COc1ccc(C[NH+]2CCc3c(c(=O)n(CC[N@@H+](C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028864120 561972535 /nfs/dbraw/zinc/97/25/35/561972535.db2.gz SAZWCZURAAVQSN-UHFFFAOYSA-N 2 1 575.660 3.473 1 0 KGAFMP COc1ccc(C[NH+]2CCc3c(c(=O)n(CC[N@H+](C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028864120 561972533 /nfs/dbraw/zinc/97/25/33/561972533.db2.gz SAZWCZURAAVQSN-UHFFFAOYSA-N 2 1 575.660 3.473 1 0 KGAFMP COc1ccc(C[N@H+]2CCc3c(c(=O)n(CC[NH+](C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028864120 561972532 /nfs/dbraw/zinc/97/25/32/561972532.db2.gz SAZWCZURAAVQSN-UHFFFAOYSA-N 2 1 575.660 3.473 1 0 KGAFMP Cc1c2ccccc2sc1C[N@@H+]1CCc2c(c(=O)n(CC[NH+](C)CCc3ccccn3)c(=O)n2C)C1 ZINC000028864155 561972801 /nfs/dbraw/zinc/97/28/01/561972801.db2.gz RFUTZXKXQWZZAG-UHFFFAOYSA-N 2 1 503.672 3.198 1 0 KGAFMP Cc1c2ccccc2sc1C[N@H+]1CCc2c(c(=O)n(CC[NH+](C)CCc3ccccn3)c(=O)n2C)C1 ZINC000028864155 561972800 /nfs/dbraw/zinc/97/28/00/561972800.db2.gz RFUTZXKXQWZZAG-UHFFFAOYSA-N 2 1 503.672 3.198 1 0 KGAFMP Cc1c2ccccc2sc1C[NH+]1CCc2c(c(=O)n(CC[N@@H+](C)CCc3ccccn3)c(=O)n2C)C1 ZINC000028864155 561972799 /nfs/dbraw/zinc/97/27/99/561972799.db2.gz RFUTZXKXQWZZAG-UHFFFAOYSA-N 2 1 503.672 3.198 1 0 KGAFMP O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@H]1CCC[NH2+]1)CC[N@@H+](Cc1ccc(Cl)cc1)C2 ZINC000028864256 561973090 /nfs/dbraw/zinc/97/30/90/561973090.db2.gz JXRZZUPPJWMGBX-LJQANCHMSA-N 2 1 500.977 3.300 1 0 KGAFMP O=c1c2c(n(Cc3c(F)cccc3F)c(=O)n1C[C@H]1CCC[NH2+]1)CC[N@H+](Cc1ccc(Cl)cc1)C2 ZINC000028864256 561973087 /nfs/dbraw/zinc/97/30/87/561973087.db2.gz JXRZZUPPJWMGBX-LJQANCHMSA-N 2 1 500.977 3.300 1 0 KGAFMP COc1cc(C(=O)NCC[NH+]2CCCC2)ccc1C[NH+]1CCC(NC(=O)c2cc(=O)c3ccc(F)cc3o2)CC1 ZINC000028884225 561977421 /nfs/dbraw/zinc/97/74/21/561977421.db2.gz DMGSWCYGFARROW-UHFFFAOYSA-N 2 1 550.631 3.161 1 0 KGAFMP [NH3+][C@@H]1C[C@H]([NH3+])CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4[O-])cc3)cc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)c2)C1 ZINC000029049078 561993819 /nfs/dbraw/zinc/99/38/19/561993819.db2.gz XYPNXAILJOTCFL-WAPCQROESA-N 3 1 580.737 3.271 1 0 KGAFMP CC(C)C[NH+](C)CCn1c(=O)c2c(n(CCOc3ccccc3)c1=O)CC[N@H+](CCCC(F)(F)F)C2 ZINC000029060441 561995673 /nfs/dbraw/zinc/99/56/73/561995673.db2.gz KOJKWNMESRDXJX-UHFFFAOYSA-N 2 1 510.601 3.377 1 0 KGAFMP CC(C)C[NH+](C)CCn1c(=O)c2c(n(CCOc3ccccc3)c1=O)CC[N@@H+](CCCC(F)(F)F)C2 ZINC000029060441 561995672 /nfs/dbraw/zinc/99/56/72/561995672.db2.gz KOJKWNMESRDXJX-UHFFFAOYSA-N 2 1 510.601 3.377 1 0 KGAFMP CC(C)C[N@@H+](C)CCn1c(=O)c2c(n(CCOc3ccccc3)c1=O)CC[NH+](CCCC(F)(F)F)C2 ZINC000029060441 561995671 /nfs/dbraw/zinc/99/56/71/561995671.db2.gz KOJKWNMESRDXJX-UHFFFAOYSA-N 2 1 510.601 3.377 1 0 KGAFMP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(NS(C)(=O)=O)cc2C[NH2+]1 ZINC000029134276 562004032 /nfs/dbraw/zinc/00/40/32/562004032.db2.gz TXPZSPKPSKLGPV-XAOJMSMDSA-N 2 1 542.746 3.219 1 0 KGAFMP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(NS(C)(=O)=O)cc2C[NH2+]1 ZINC000029134276 562004030 /nfs/dbraw/zinc/00/40/30/562004030.db2.gz TXPZSPKPSKLGPV-XAOJMSMDSA-N 2 1 542.746 3.219 1 0 KGAFMP CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029252862 562011343 /nfs/dbraw/zinc/01/13/43/562011343.db2.gz JFNZUHIPEPGVHB-ZQUSMLRHSA-N 2 1 635.761 3.434 1 0 KGAFMP CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029252862 562011341 /nfs/dbraw/zinc/01/13/41/562011341.db2.gz JFNZUHIPEPGVHB-ZQUSMLRHSA-N 2 1 635.761 3.434 1 0 KGAFMP CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[NH+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029252862 562011339 /nfs/dbraw/zinc/01/13/39/562011339.db2.gz JFNZUHIPEPGVHB-ZQUSMLRHSA-N 2 1 635.761 3.434 1 0 KGAFMP COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[N@@H+](C)CCC[NH+](C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029412192 562021955 /nfs/dbraw/zinc/02/19/55/562021955.db2.gz AZZQTOYOOWVPOA-AQQYAXHUSA-N 2 1 526.630 3.430 1 0 KGAFMP COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[N@@H+](C)CCC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029412195 562021900 /nfs/dbraw/zinc/02/19/00/562021900.db2.gz AZZQTOYOOWVPOA-SYFBOLAPSA-N 2 1 526.630 3.430 1 0 KGAFMP O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@@H](C(=O)N4CCSCC4)C3)cc2)C1)N1CCSCC1 ZINC000029546387 562030014 /nfs/dbraw/zinc/03/00/14/562030014.db2.gz JKOZFGUZSCZKAN-CLJLJLNGSA-N 2 1 530.804 3.261 1 0 KGAFMP O=C([C@@H]1CCC[N@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCSCC4)C3)cc2)C1)N1CCSCC1 ZINC000029546390 562029986 /nfs/dbraw/zinc/02/99/86/562029986.db2.gz JKOZFGUZSCZKAN-WMPKNSHKSA-N 2 1 530.804 3.261 1 0 KGAFMP O=C([C@@H]1CCC[N@@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCSCC4)C3)cc2)C1)N1CCSCC1 ZINC000029546390 562029984 /nfs/dbraw/zinc/02/99/84/562029984.db2.gz JKOZFGUZSCZKAN-WMPKNSHKSA-N 2 1 530.804 3.261 1 0 KGAFMP O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCSCC4)C3)cc2)C1)N1CCSCC1 ZINC000029546390 562029982 /nfs/dbraw/zinc/02/99/82/562029982.db2.gz JKOZFGUZSCZKAN-WMPKNSHKSA-N 2 1 530.804 3.261 1 0 KGAFMP Cc1[nH+]ccn1CCCCc1ccc([C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC2CCCCC2)cc1 ZINC000029570047 562035404 /nfs/dbraw/zinc/03/54/04/562035404.db2.gz XSCWSEUDIADRCA-IUNZSJPTSA-N 2 1 610.844 3.495 1 0 KGAFMP [NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CC[NH+](CCCc3ccccc3)CC2)n1 ZINC000034804071 562042882 /nfs/dbraw/zinc/04/28/82/562042882.db2.gz MWDTYWNRQRBAGQ-SANMLTNESA-N 2 1 548.688 3.427 1 0 KGAFMP CC[NH+](CC)CCN(CC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000034873426 562043728 /nfs/dbraw/zinc/04/37/28/562043728.db2.gz UGUFEFMMJARSLS-UHFFFAOYSA-N 2 1 528.719 3.247 1 0 KGAFMP Oc1ccc(CN2CCC[N@@H+](Cc3ccc(O)c4ncccc34)CCNCCC[NH2+]CC2)c2cccnc12 ZINC000035012332 562044489 /nfs/dbraw/zinc/04/44/89/562044489.db2.gz YOPMGSIGGFDHPL-UHFFFAOYSA-N 2 1 514.674 3.471 1 0 KGAFMP NC(=[NH2+])NCCC[NH+](CCCC[N@H+](CCCNC(N)=[NH2+])CCCc1ccccc1)CCCc1ccccc1 ZINC000040565815 562077931 /nfs/dbraw/zinc/07/79/31/562077931.db2.gz SJRXDSGGFZHXPH-UHFFFAOYSA-N 4 1 522.786 3.383 1 0 KGAFMP O=C([C@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCSCC4)C3)cc2)C1)N1CCSCC1 ZINC000040655807 562078859 /nfs/dbraw/zinc/07/88/59/562078859.db2.gz JKOZFGUZSCZKAN-UIOOFZCWSA-N 2 1 530.804 3.261 1 0 KGAFMP c1cc(C2=[NH+]CCN2)cc2[nH]c(-c3sc(-c4nc5cc(C6=[NH+]CCN6)ccc5[nH]4)c4c3OCCO4)nc12 ZINC000040896411 562083060 /nfs/dbraw/zinc/08/30/60/562083060.db2.gz RWYROJKHBYWCJP-UHFFFAOYSA-N 2 1 510.583 3.306 1 0 KGAFMP CC[NH+](CC)CCN(CC[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1cccc(Cl)c1 ZINC000043152469 562646382 /nfs/dbraw/zinc/64/63/82/562646382.db2.gz GVWWLULWYPPLTA-DEOSSOPVSA-N 2 1 579.163 3.391 1 0 KGAFMP C[NH+]1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049777570 562680245 /nfs/dbraw/zinc/68/02/45/562680245.db2.gz IEPCBHZDYJWTME-QHCPKHFHSA-N 2 1 644.830 3.073 1 0 KGAFMP C[NH+]1CCN(C[C@@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049777571 562680214 /nfs/dbraw/zinc/68/02/14/562680214.db2.gz IEPCBHZDYJWTME-HSZRJFAPSA-N 2 1 644.830 3.073 1 0 KGAFMP CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)nn2C[C@H](O)C[NH+]2CCOCC2)C1 ZINC000049802150 562685491 /nfs/dbraw/zinc/68/54/91/562685491.db2.gz FFJJVTRBWFBRSG-JOCHJYFZSA-N 2 1 631.787 3.158 1 0 KGAFMP CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)nn2C[C@@H](O)C[NH+]2CCOCC2)C1 ZINC000049802151 562685474 /nfs/dbraw/zinc/68/54/74/562685474.db2.gz FFJJVTRBWFBRSG-QFIPXVFZSA-N 2 1 631.787 3.158 1 0 KGAFMP Nc1[nH]c([C@H]2c3[nH+]c(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH+]1 ZINC000049808272 562686610 /nfs/dbraw/zinc/68/66/10/562686610.db2.gz ZPPBXYMLLGMARQ-FUXNSRLFSA-N 2 1 699.206 3.021 1 0 KGAFMP Nc1[nH]cc([C@H]2c3[nH]c(N)[nH+]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH+]1 ZINC000049808272 562686609 /nfs/dbraw/zinc/68/66/09/562686609.db2.gz ZPPBXYMLLGMARQ-FUXNSRLFSA-N 2 1 699.206 3.021 1 0 KGAFMP CC[NH+](CC)CCCOc1cc2nc(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000058538325 562698809 /nfs/dbraw/zinc/69/88/09/562698809.db2.gz LUGLXWUDSGZVAC-UHFFFAOYSA-N 3 1 513.731 3.397 1 0 KGAFMP CCC[NH+](C)CCCOc1cc2nc(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000058538486 562698861 /nfs/dbraw/zinc/69/88/61/562698861.db2.gz ZSTJJGDXIMMQRV-UHFFFAOYSA-N 3 1 513.731 3.397 1 0 KGAFMP CCC[NH+](C)CCCOc1cc2nc(N3CCC[N@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000058538486 562698860 /nfs/dbraw/zinc/69/88/60/562698860.db2.gz ZSTJJGDXIMMQRV-UHFFFAOYSA-N 3 1 513.731 3.397 1 0 KGAFMP CCC[N@@H+](C)CCCOc1cc2nc(N3CCC[NH+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000058538486 562698859 /nfs/dbraw/zinc/69/88/59/562698859.db2.gz ZSTJJGDXIMMQRV-UHFFFAOYSA-N 3 1 513.731 3.397 1 0 KGAFMP COc1cc2c(cc1OCCC[NH+]1CCCC1)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058540998 562698946 /nfs/dbraw/zinc/69/89/46/562698946.db2.gz ILCODGITBOXMED-UHFFFAOYSA-N 3 1 511.715 3.151 1 0 KGAFMP c1ccc(Cn2nnnc2[C@@H](c2ccc(C[NH+]3CCOCC3)cc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000058575574 562699617 /nfs/dbraw/zinc/69/96/17/562699617.db2.gz VRLKJTABRYUEQI-MUUNZHRXSA-N 2 1 501.679 3.203 1 0 KGAFMP c1ccc(Cn2nnnc2[C@@H](c2ccc(C[NH+]3CCOCC3)cc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058575574 562699616 /nfs/dbraw/zinc/69/96/16/562699616.db2.gz VRLKJTABRYUEQI-MUUNZHRXSA-N 2 1 501.679 3.203 1 0 KGAFMP COc1cc2c(cc1OCCCCC[NH+](C)C)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058590966 562700397 /nfs/dbraw/zinc/70/03/97/562700397.db2.gz LZCANGZWXXVBTI-UHFFFAOYSA-N 3 1 513.731 3.397 1 0 KGAFMP CN1CC[NH+](Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2)CC1 ZINC000058591906 562700536 /nfs/dbraw/zinc/70/05/36/562700536.db2.gz KOIKIOIHIGLQAU-GDLZYMKVSA-N 2 1 514.722 3.118 1 0 KGAFMP CN1CC[NH+](Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)CC1 ZINC000058591906 562700535 /nfs/dbraw/zinc/70/05/35/562700535.db2.gz KOIKIOIHIGLQAU-GDLZYMKVSA-N 2 1 514.722 3.118 1 0 KGAFMP C[NH+]1CCN(Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2)CC1 ZINC000058591906 562700534 /nfs/dbraw/zinc/70/05/34/562700534.db2.gz KOIKIOIHIGLQAU-GDLZYMKVSA-N 2 1 514.722 3.118 1 0 KGAFMP C[NH+]1CCN(c2cc(N3CC[NH+](C)CC3)nc(N3CCc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)OCO4)n2)CC1 ZINC000058598563 562700736 /nfs/dbraw/zinc/70/07/36/562700736.db2.gz JNRXLWVALXBKDQ-WJOKGBTCSA-N 2 1 566.710 3.342 1 0 KGAFMP CC[NH+](CC)CCN(CC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1cccc(F)c1 ZINC000059578658 562702068 /nfs/dbraw/zinc/70/20/68/562702068.db2.gz ACBPNLRWLXSYMI-UHFFFAOYSA-N 2 1 546.709 3.386 1 0 KGAFMP CC[NH+](CC)CCN(CC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1cccc(OC)c1 ZINC000059578932 562702044 /nfs/dbraw/zinc/70/20/44/562702044.db2.gz JXQBXKNWQNHKFQ-UHFFFAOYSA-N 2 1 558.745 3.256 1 0 KGAFMP CN1CC[NH+](Cc2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2)CC1 ZINC000062225049 562704375 /nfs/dbraw/zinc/70/43/75/562704375.db2.gz KOIKIOIHIGLQAU-LJAQVGFWSA-N 2 1 514.722 3.118 1 0 KGAFMP CN1CC[NH+](Cc2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)CC1 ZINC000062225049 562704374 /nfs/dbraw/zinc/70/43/74/562704374.db2.gz KOIKIOIHIGLQAU-LJAQVGFWSA-N 2 1 514.722 3.118 1 0 KGAFMP C[NH+]1CCN(Cc2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2)CC1 ZINC000062225049 562704373 /nfs/dbraw/zinc/70/43/73/562704373.db2.gz KOIKIOIHIGLQAU-LJAQVGFWSA-N 2 1 514.722 3.118 1 0 KGAFMP c1ccc(Cn2nnnc2[C@H](c2ccc(C[NH+]3CCOCC3)cc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000062225122 562704382 /nfs/dbraw/zinc/70/43/82/562704382.db2.gz VRLKJTABRYUEQI-NDEPHWFRSA-N 2 1 501.679 3.203 1 0 KGAFMP c1ccc(Cn2nnnc2[C@H](c2ccc(C[NH+]3CCOCC3)cc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000062225122 562704381 /nfs/dbraw/zinc/70/43/81/562704381.db2.gz VRLKJTABRYUEQI-NDEPHWFRSA-N 2 1 501.679 3.203 1 0 KGAFMP O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCC[NH2+]CCc2ccc(Cl)cc2CN1 ZINC000064559196 562708330 /nfs/dbraw/zinc/70/83/30/562708330.db2.gz OIYQFNLVHLVBBJ-QHCPKHFHSA-N 2 1 543.499 3.015 1 0 KGAFMP C[NH+]1CCN(c2cc(N3CC[NH+](C)CC3)nc(N3CCc4c5ccccc5[nH]c4[C@@H]3c3ccc4c(c3)OCO4)n2)CC1 ZINC000064633600 562708901 /nfs/dbraw/zinc/70/89/01/562708901.db2.gz JNRXLWVALXBKDQ-HKBQPEDESA-N 2 1 566.710 3.342 1 0 KGAFMP CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CC[N@@H+](Cc2ccccc2)C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000066077048 562710222 /nfs/dbraw/zinc/71/02/22/562710222.db2.gz XGRJRTOGBWFGNN-DOUMQJFESA-N 2 1 555.723 3.093 1 0 KGAFMP CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CC[N@H+](Cc2ccccc2)C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000066077048 562710221 /nfs/dbraw/zinc/71/02/21/562710221.db2.gz XGRJRTOGBWFGNN-DOUMQJFESA-N 2 1 555.723 3.093 1 0 KGAFMP CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CC[N@@H+](Cc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000066077050 562710241 /nfs/dbraw/zinc/71/02/41/562710241.db2.gz XGRJRTOGBWFGNN-GHPJVDHGSA-N 2 1 555.723 3.093 1 0 KGAFMP CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CC[N@H+](Cc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000066077050 562710240 /nfs/dbraw/zinc/71/02/40/562710240.db2.gz XGRJRTOGBWFGNN-GHPJVDHGSA-N 2 1 555.723 3.093 1 0 KGAFMP [NH3+][C@@H](CC(=O)N1CCC[C@H]1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1 ZINC000072106191 562720969 /nfs/dbraw/zinc/72/09/69/562720969.db2.gz XQAFHEUYTDKLQF-KYJUHHDHSA-N 2 1 601.698 3.449 1 0 KGAFMP COc1cc2c(cc1OCCOCC[NH+](C)C)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C(C)C)CC1 ZINC000072134259 562727306 /nfs/dbraw/zinc/72/73/06/562727306.db2.gz RWORAABGMPGMRS-UHFFFAOYSA-N 3 1 543.757 3.022 1 0 KGAFMP COc1cc2c(cc1OCCC[NH+](C)C)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C(C)C)CC1 ZINC000072135978 562727704 /nfs/dbraw/zinc/72/77/04/562727704.db2.gz QGNXJAYDMNWLSW-UHFFFAOYSA-N 3 1 513.731 3.396 1 0 KGAFMP O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCCOCC[NH2+]CCc1cccc(Cl)c1Cl)ccc2O ZINC000072176744 562731682 /nfs/dbraw/zinc/73/16/82/562731682.db2.gz OOXNTGSMQFBSGF-SFHVURJKSA-N 2 1 500.448 3.464 1 0 KGAFMP CN1CC[NH+](C23C[C@@H](NC(=O)CN4CC[NH+](C)CC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000073199429 562736003 /nfs/dbraw/zinc/73/60/03/562736003.db2.gz CJBMUHMUJCAWQQ-GJTYJFQVSA-N 2 1 515.746 3.086 1 0 KGAFMP CN1CC[NH+](C23C[C@@H](NC(=O)CCN4CC[NH+](C)CC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000073199437 562736016 /nfs/dbraw/zinc/73/60/16/562736016.db2.gz ZYQJYYOVJZQCKZ-WYJFYEORSA-N 2 1 529.773 3.476 1 0 KGAFMP COC(=O)c1ccc(CNc2nc(NCCC[NH+](C)C)nc(NCc3ccc(C(=O)OC)cc3)[nH+]2)cc1 ZINC000073200088 562736112 /nfs/dbraw/zinc/73/61/12/562736112.db2.gz ZBYDVNOZLVQBEI-UHFFFAOYSA-N 2 1 507.595 3.033 1 0 KGAFMP Cc1cn2c(-c3cnn(CC(=O)NCC[NH+](C)C)c3)cnc2c(Nc2cc(C[N@@H+]3CCC[C@H](C)C3)ns2)n1 ZINC000084635543 562746181 /nfs/dbraw/zinc/74/61/81/562746181.db2.gz FDWWNNRPPYASDR-SFHVURJKSA-N 2 1 536.710 3.011 1 0 KGAFMP Cc1cn2c(-c3cnn(CC(=O)NCC[NH+](C)C)c3)cnc2c(Nc2cc(C[N@H+]3CCC[C@H](C)C3)ns2)n1 ZINC000084635543 562746180 /nfs/dbraw/zinc/74/61/80/562746180.db2.gz FDWWNNRPPYASDR-SFHVURJKSA-N 2 1 536.710 3.011 1 0 KGAFMP Cc1cn2c(-c3cnn(CC(=O)NCC[NH+](C)C)c3)cnc2c(Nc2cc(C[N@@H+]3CCC[C@@H](C)C3)ns2)n1 ZINC000084635546 562746176 /nfs/dbraw/zinc/74/61/76/562746176.db2.gz FDWWNNRPPYASDR-GOSISDBHSA-N 2 1 536.710 3.011 1 0 KGAFMP Cc1cn2c(-c3cnn(CC(=O)NCC[NH+](C)C)c3)cnc2c(Nc2cc(C[N@H+]3CCC[C@@H](C)C3)ns2)n1 ZINC000084635546 562746175 /nfs/dbraw/zinc/74/61/75/562746175.db2.gz FDWWNNRPPYASDR-GOSISDBHSA-N 2 1 536.710 3.011 1 0 KGAFMP c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5cc[nH+]cc5)CC4)n3)n2CCC[NH+]2CCOCC2)cc1 ZINC000084687653 562748958 /nfs/dbraw/zinc/74/89/58/562748958.db2.gz PMYRZQORZRGUPK-UHFFFAOYSA-N 2 1 543.701 3.330 1 0 KGAFMP c1csc(-c2nnc(Sc3ccnc(N4CCN(c5cc[nH+]cc5)CC4)n3)n2CCC[NH+]2CCOCC2)c1 ZINC000084703909 562749790 /nfs/dbraw/zinc/74/97/90/562749790.db2.gz HDEOMOKBKSJHCR-UHFFFAOYSA-N 2 1 549.730 3.392 1 0 KGAFMP O=C(NCCc1ccccc1)[C@H]1C[NH+](CCOc2ccccc2)C[C@H]1C(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000084705934 562749952 /nfs/dbraw/zinc/74/99/52/562749952.db2.gz SZCWHOKUMBLXDB-WEAWZCMZSA-N 2 1 540.708 3.363 1 0 KGAFMP O=C(NCCc1ccccc1)[C@H]1C[NH+](CCOc2ccccc2)C[C@H]1C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000084705934 562749951 /nfs/dbraw/zinc/74/99/51/562749951.db2.gz SZCWHOKUMBLXDB-WEAWZCMZSA-N 2 1 540.708 3.363 1 0 KGAFMP O=C(NCCc1ccccc1)[C@H]1C[N@@H+](CCOc2ccccc2)C[C@H]1C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1 ZINC000084705934 562749950 /nfs/dbraw/zinc/74/99/50/562749950.db2.gz SZCWHOKUMBLXDB-WEAWZCMZSA-N 2 1 540.708 3.363 1 0 KGAFMP O=C(NCCc1ccccc1)[C@H]1C[NH+](CCOc2ccccc2)C[C@H]1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000084705936 562749920 /nfs/dbraw/zinc/74/99/20/562749920.db2.gz SZCWHOKUMBLXDB-LHGWWSMPSA-N 2 1 540.708 3.363 1 0 KGAFMP O=C(NCCc1ccccc1)[C@H]1C[NH+](CCOc2ccccc2)C[C@H]1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000084705936 562749919 /nfs/dbraw/zinc/74/99/19/562749919.db2.gz SZCWHOKUMBLXDB-LHGWWSMPSA-N 2 1 540.708 3.363 1 0 KGAFMP O=C(NCCc1ccccc1)[C@H]1C[N@@H+](CCOc2ccccc2)C[C@H]1C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1 ZINC000084705936 562749918 /nfs/dbraw/zinc/74/99/18/562749918.db2.gz SZCWHOKUMBLXDB-LHGWWSMPSA-N 2 1 540.708 3.363 1 0 KGAFMP O=C(NCCc1cccc(Cl)c1)[C@H]1C[NH+](CC2CC2)C[C@H]1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000084729418 562751557 /nfs/dbraw/zinc/75/15/57/562751557.db2.gz PTGMBGNWULMODB-GMQQYTKMSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1cccc(Cl)c1)[C@H]1C[NH+](CC2CC2)C[C@H]1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000084729418 562751556 /nfs/dbraw/zinc/75/15/56/562751556.db2.gz PTGMBGNWULMODB-GMQQYTKMSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1cccc(Cl)c1)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1 ZINC000084729418 562751555 /nfs/dbraw/zinc/75/15/55/562751555.db2.gz PTGMBGNWULMODB-GMQQYTKMSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1cccc(Cl)c1)[C@H]1C[NH+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000084729422 562751567 /nfs/dbraw/zinc/75/15/67/562751567.db2.gz PTGMBGNWULMODB-KWXIBIRDSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1cccc(Cl)c1)[C@H]1C[NH+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000084729422 562751566 /nfs/dbraw/zinc/75/15/66/562751566.db2.gz PTGMBGNWULMODB-KWXIBIRDSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1cccc(Cl)c1)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1 ZINC000084729422 562751565 /nfs/dbraw/zinc/75/15/65/562751565.db2.gz PTGMBGNWULMODB-KWXIBIRDSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1ccc(Cl)cc1)[C@H]1C[NH+](CC2CC2)C[C@H]1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000084729429 562751573 /nfs/dbraw/zinc/75/15/73/562751573.db2.gz UQJBGEOAAMLJGW-GMQQYTKMSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1ccc(Cl)cc1)[C@H]1C[NH+](CC2CC2)C[C@H]1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000084729429 562751572 /nfs/dbraw/zinc/75/15/72/562751572.db2.gz UQJBGEOAAMLJGW-GMQQYTKMSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1ccc(Cl)cc1)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1 ZINC000084729429 562751571 /nfs/dbraw/zinc/75/15/71/562751571.db2.gz UQJBGEOAAMLJGW-GMQQYTKMSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1ccc(Cl)cc1)[C@H]1C[NH+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000084729433 562751582 /nfs/dbraw/zinc/75/15/82/562751582.db2.gz UQJBGEOAAMLJGW-KWXIBIRDSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1ccc(Cl)cc1)[C@H]1C[NH+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000084729433 562751581 /nfs/dbraw/zinc/75/15/81/562751581.db2.gz UQJBGEOAAMLJGW-KWXIBIRDSA-N 2 1 509.094 3.347 1 0 KGAFMP O=C(NCCc1ccc(Cl)cc1)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1 ZINC000084729433 562751580 /nfs/dbraw/zinc/75/15/80/562751580.db2.gz UQJBGEOAAMLJGW-KWXIBIRDSA-N 2 1 509.094 3.347 1 0 KGAFMP COc1ccc([C@@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCC[NH2+]CCC[NH2+][C@H]4CC(=O)NCCC2)cc1OC ZINC000085504890 291790663 /nfs/dbraw/zinc/79/06/63/291790663.db2.gz ROGWZMZVDLVUGM-QKZGOTKPSA-N 2 1 536.673 3.064 1 0 biogenic,in-vitro KGAFMP COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[N@@H+]2C)[C@H]5O4 ZINC000089688830 562753605 /nfs/dbraw/zinc/75/36/05/562753605.db2.gz HUWWGEQBJZGBDA-ZQUSMLRHSA-N 2 1 635.761 3.347 1 0 KGAFMP COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[N@H+]2C)[C@H]5O4 ZINC000089688830 562753604 /nfs/dbraw/zinc/75/36/04/562753604.db2.gz HUWWGEQBJZGBDA-ZQUSMLRHSA-N 2 1 635.761 3.347 1 0 KGAFMP COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[NH+]2C)[C@H]5O4 ZINC000089688830 562753603 /nfs/dbraw/zinc/75/36/03/562753603.db2.gz HUWWGEQBJZGBDA-ZQUSMLRHSA-N 2 1 635.761 3.347 1 0 KGAFMP CC[C@]12C=CC[N@@H+]3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000094303244 562753707 /nfs/dbraw/zinc/75/37/07/562753707.db2.gz NDMPLJNOPCLANR-SCAZUBMFSA-N 2 1 768.952 3.420 1 0 world KGAFMP CC[C@]12C=CC[N@H+]3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000094303244 562753706 /nfs/dbraw/zinc/75/37/06/562753706.db2.gz NDMPLJNOPCLANR-SCAZUBMFSA-N 2 1 768.952 3.420 1 0 world KGAFMP CC[C@]12C=CC[NH+]3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000094303244 562753705 /nfs/dbraw/zinc/75/37/05/562753705.db2.gz NDMPLJNOPCLANR-SCAZUBMFSA-N 2 1 768.952 3.420 1 0 world KGAFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000094303245 562753699 /nfs/dbraw/zinc/75/36/99/562753699.db2.gz NDMPLJNOPCLANR-XQLDGQACSA-N 2 1 768.952 3.420 1 0 world KGAFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000094303245 562753698 /nfs/dbraw/zinc/75/36/98/562753698.db2.gz NDMPLJNOPCLANR-XQLDGQACSA-N 2 1 768.952 3.420 1 0 world KGAFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000094303245 562753697 /nfs/dbraw/zinc/75/36/97/562753697.db2.gz NDMPLJNOPCLANR-XQLDGQACSA-N 2 1 768.952 3.420 1 0 world KGAFMP CC[C@H](C)[C@H](NC(=O)C[C@@H]([NH3+])[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095536525 562753932 /nfs/dbraw/zinc/75/39/32/562753932.db2.gz XXMFNJNYWDVWMY-XZOVBKFISA-N 2 1 761.969 3.064 1 0 KGAFMP CC(C)C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@]1(O[C@@H]2N4[C@H](CO[C@H]41)O[C@]21CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@H+]4CC(C)C)[C@H]1O7)[C@@H]3O5 ZINC000095539501 562755077 /nfs/dbraw/zinc/75/50/77/562755077.db2.gz VGHHPZPNDPOCML-KAEFNMNLSA-N 2 1 769.936 3.267 1 0 KGAFMP CC(C)C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@]1(O[C@@H]2N4[C@H](CO[C@H]41)O[C@]21CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4CC(C)C)[C@H]1O7)[C@@H]3O5 ZINC000095539501 562755076 /nfs/dbraw/zinc/75/50/76/562755076.db2.gz VGHHPZPNDPOCML-KAEFNMNLSA-N 2 1 769.936 3.267 1 0 KGAFMP CC(C)C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@]1(O[C@H]2CO[C@@H]4N2[C@H]1O[C@]41CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4CC(C)C)[C@H]1O7)[C@@H]3O5 ZINC000095539501 562755075 /nfs/dbraw/zinc/75/50/75/562755075.db2.gz VGHHPZPNDPOCML-KAEFNMNLSA-N 2 1 769.936 3.267 1 0 KGAFMP Nc1[nH]cc([C@@H](c2[nH]c(N)[nH+]c2C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH+]1 ZINC000095539723 562755234 /nfs/dbraw/zinc/75/52/34/562755234.db2.gz HFPWHJMMBLRRMI-RIVGAVQESA-N 2 1 794.101 3.369 1 0 KGAFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000095544573 562757678 /nfs/dbraw/zinc/75/76/78/562757678.db2.gz HIFRVKHDTNOGBG-JLYZPWSBSA-N 2 1 795.978 3.303 1 0 KGAFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000095544573 562757677 /nfs/dbraw/zinc/75/76/77/562757677.db2.gz HIFRVKHDTNOGBG-JLYZPWSBSA-N 2 1 795.978 3.303 1 0 KGAFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000095544573 562757676 /nfs/dbraw/zinc/75/76/76/562757676.db2.gz HIFRVKHDTNOGBG-JLYZPWSBSA-N 2 1 795.978 3.303 1 0 KGAFMP CCC1(O)CC2C[NH+](C1)CCc1c3ccccc3[nH]c1C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C34CC[N@H+]3CC=CC(CC)(C34)C(O)C1(O)C(=O)OC)C2 ZINC000095557978 562762290 /nfs/dbraw/zinc/76/22/90/562762290.db2.gz NDMPLJNOPCLANR-PTYYJNCCSA-N 2 1 768.952 3.420 1 0 KGAFMP CCC1(O)CC2C[NH+](C1)CCc1c3ccccc3[nH]c1C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C34CC[N@@H+]3CC=CC(CC)(C34)C(O)C1(O)C(=O)OC)C2 ZINC000095557978 562762289 /nfs/dbraw/zinc/76/22/89/562762289.db2.gz NDMPLJNOPCLANR-PTYYJNCCSA-N 2 1 768.952 3.420 1 0 KGAFMP CCC1(O)CC2C[N@@H+](C1)CCc1c3ccccc3[nH]c1C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C34CC[NH+]3CC=CC(CC)(C34)C(O)C1(O)C(=O)OC)C2 ZINC000095557978 562762288 /nfs/dbraw/zinc/76/22/88/562762288.db2.gz NDMPLJNOPCLANR-PTYYJNCCSA-N 2 1 768.952 3.420 1 0 KGAFMP [NH3+]CC[NH2+]CCNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 ZINC000095582737 562772697 /nfs/dbraw/zinc/77/26/97/562772697.db2.gz QUWIYTWTCFUKSU-UHFFFAOYSA-N 2 1 547.472 3.111 1 0 KGAFMP CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC[NH+](C)CC2)c1 ZINC000095587205 562774255 /nfs/dbraw/zinc/77/42/55/562774255.db2.gz WKFKGYQHHAOMJG-WUFINQPMSA-N 2 1 508.707 3.335 1 0 KGAFMP C[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CC[NH+](C)CC2)cc1)c1ccccc1 ZINC000095591204 562775507 /nfs/dbraw/zinc/77/55/07/562775507.db2.gz NCNJHAHPOUUEQX-LDVROUIZSA-N 2 1 514.670 3.127 1 0 KGAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCC(F)(F)c2ccccc21)C1CCCCC1 ZINC000095594876 562776561 /nfs/dbraw/zinc/77/65/61/562776561.db2.gz VHNBFMMDAIXLPT-KXTXBCJOSA-N 2 1 559.702 3.078 1 0 KGAFMP [NH3+][C@H](CNC(=O)CC[NH+]1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 ZINC000095601164 562779498 /nfs/dbraw/zinc/77/94/98/562779498.db2.gz CSQGYQISXCTURZ-INIZCTEOSA-N 2 1 651.283 3.102 1 0 KGAFMP [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](C2(CNC(=O)c3ccncc3)CCCCC2)CC1 ZINC000095607652 562783030 /nfs/dbraw/zinc/78/30/30/562783030.db2.gz OBXMYTZOSZQXDQ-RUZDIDTESA-N 2 1 589.568 3.042 1 0 KGAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCC[NH2+]CC2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000095607657 562783010 /nfs/dbraw/zinc/78/30/10/562783010.db2.gz JJAKXQWLCFCBQT-ROJLCIKYSA-N 2 1 615.222 3.226 1 0 KGAFMP [NH3+][C@@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5C[NH2+]4)CC3)c2C1 ZINC000096309535 562796469 /nfs/dbraw/zinc/79/64/69/562796469.db2.gz QWNBVDNCFXIFBS-MJLPRTPSSA-N 2 1 572.153 3.247 1 0 KGAFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H]1O)[C@H]32 ZINC000097943133 562805084 /nfs/dbraw/zinc/80/50/84/562805084.db2.gz NDMPLJNOPCLANR-WGGVWGHTSA-N 2 1 768.952 3.420 1 0 KGAFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H]1O)[C@H]32 ZINC000097943133 562805083 /nfs/dbraw/zinc/80/50/83/562805083.db2.gz NDMPLJNOPCLANR-WGGVWGHTSA-N 2 1 768.952 3.420 1 0 KGAFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H]1O)[C@H]32 ZINC000097943133 562805082 /nfs/dbraw/zinc/80/50/82/562805082.db2.gz NDMPLJNOPCLANR-WGGVWGHTSA-N 2 1 768.952 3.420 1 0 KGAFMP CN1CCN(c2nc(Nc3ccccc3)nc(OCCCCNc3nc(Nc4ccccc4)nc(N4CC[NH+](C)CC4)n3)n2)CC1 ZINC000098065459 562805159 /nfs/dbraw/zinc/80/51/59/562805159.db2.gz ADCXFCDFZXRDCX-UHFFFAOYSA-N 2 1 625.786 3.319 1 0 KGAFMP C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(=O)c(=O)c1NCC[NH+]1CCCC1 ZINC000101090781 562809095 /nfs/dbraw/zinc/80/90/95/562809095.db2.gz GDUQGKWTKQKBSP-HXUWFJFHSA-N 2 1 584.092 3.438 1 0 KGAFMP CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3CCCCCC[NH+]2CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000101514824 562811209 /nfs/dbraw/zinc/81/12/09/562811209.db2.gz ZHTVCYAAJGXYQW-QEIWAGNOSA-N 2 1 558.793 3.480 1 0 KGAFMP CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3CCCCCC[NH+]2CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000101514824 562811208 /nfs/dbraw/zinc/81/12/08/562811208.db2.gz ZHTVCYAAJGXYQW-QEIWAGNOSA-N 2 1 558.793 3.480 1 0 KGAFMP CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3CCCCCCN2CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000101514824 562811207 /nfs/dbraw/zinc/81/12/07/562811207.db2.gz ZHTVCYAAJGXYQW-QEIWAGNOSA-N 2 1 558.793 3.480 1 0 KGAFMP O=C1[O+]=NN(c2ccc(Cc3ccc(N4N=[O+]C(=O)C4C[NH+]4CCCCC4)cc3)cc2)C1CN1CCCCC1 ZINC000103191100 562815666 /nfs/dbraw/zinc/81/56/66/562815666.db2.gz WAILCOGHJHWJPE-UHFFFAOYSA-P 3 1 532.645 3.190 1 0 KGAFMP CN1CC[NH+](CCCNc2ncc3cc(C(=O)Nc4cc(C(=O)N[C@@H](CC[NH3+])c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1 ZINC000103250251 562820205 /nfs/dbraw/zinc/82/02/05/562820205.db2.gz QJRRYVISMPFJOU-SANMLTNESA-N 2 1 632.169 3.093 1 0 KGAFMP CN1CC[NH+](CCCNc2ncc3cc(C(=O)Nc4cc(C(=O)N[C@H](CC[NH3+])c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1 ZINC000103250253 562820216 /nfs/dbraw/zinc/82/02/16/562820216.db2.gz QJRRYVISMPFJOU-AREMUKBSSA-N 2 1 632.169 3.093 1 0 KGAFMP NC(=[NH2+])c1ccc(Oc2cc(Oc3ccc(C(N)=[NH2+])cc3)cc(C(=O)NC3CCN(CCC[NH3+])CC3)c2)cc1 ZINC000114707014 562828419 /nfs/dbraw/zinc/82/84/19/562828419.db2.gz AHRCUDMRUDTUIA-UHFFFAOYSA-N 3 1 529.645 3.382 1 0 KGAFMP CCN(C)C(=O)c1ccc(CNc2nc(NCC[NH+](C)C)nc(N3CCc4cc(OC)c(OC)cc4C3)[nH+]2)cc1 ZINC000140895801 562833404 /nfs/dbraw/zinc/83/34/04/562833404.db2.gz HDMVFWKJAOYFBD-UHFFFAOYSA-N 2 1 548.692 3.129 1 0 KGAFMP Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(CC[NH+]4CCOCC4)c3)cc(N(C)[C@H]3CC[C@@H]([NH3+])CC3)c2C)c(=O)[nH]1 ZINC000147082682 562839118 /nfs/dbraw/zinc/83/91/18/562839118.db2.gz BCZRVAOCBSUBRK-MCZWQBSQSA-N 2 1 575.758 3.132 1 0 KGAFMP O=C(CNc1ncnc2ccc(C(F)(F)F)cc21)NC1C[NH+](C2CCC([NH+]3CCSCC3)CC2)C1 ZINC000149000451 562842105 /nfs/dbraw/zinc/84/21/05/562842105.db2.gz LQOWULNLASVYJL-UHFFFAOYSA-N 2 1 508.614 3.221 1 0 KGAFMP CCC[N@H+]1CC[C@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1 ZINC000169291079 562851875 /nfs/dbraw/zinc/85/18/75/562851875.db2.gz DTVGIALKWCQVQS-GOTSBHOMSA-N 2 1 537.652 3.498 1 0 KGAFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169295525 562852369 /nfs/dbraw/zinc/85/23/69/562852369.db2.gz HIFRVKHDTNOGBG-WXNWDKHDSA-N 2 1 795.978 3.303 1 0 KGAFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169295525 562852368 /nfs/dbraw/zinc/85/23/68/562852368.db2.gz HIFRVKHDTNOGBG-WXNWDKHDSA-N 2 1 795.978 3.303 1 0 KGAFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169295525 562852367 /nfs/dbraw/zinc/85/23/67/562852367.db2.gz HIFRVKHDTNOGBG-WXNWDKHDSA-N 2 1 795.978 3.303 1 0 KGAFMP CC(=O)Nc1ccc2c(c1)c(O)c(CCC[NH+]1CCN(c3ccccc3)CC1)c(=O)n2CCC[NH+](C)C ZINC000169319141 562856157 /nfs/dbraw/zinc/85/61/57/562856157.db2.gz WUCDOPSJVNHBEN-RUZDIDTESA-N 2 1 505.663 3.345 1 0 KGAFMP CC(=O)Nc1ccc2c(c1)c(O)c(CCC[NH+]1CCN(c3ccccc3)CC1)c(=O)n2CCC[NH+](C)C ZINC000169319143 562856173 /nfs/dbraw/zinc/85/61/73/562856173.db2.gz WUCDOPSJVNHBEN-VWLOTQADSA-N 2 1 505.663 3.345 1 0 KGAFMP COc1cc2c(O)c(CCC[NH+]3CCN(c4ccccc4)CC3)c(=O)n(CCC[NH+](C)C)c2cc1OC ZINC000169319146 562856180 /nfs/dbraw/zinc/85/61/80/562856180.db2.gz MDNLKRICVQXDFD-QHCPKHFHSA-N 2 1 508.663 3.403 1 0 KGAFMP COc1cc2c(O)c(CCC[NH+]3CCN(c4ccccc4)CC3)c(=O)n(CCC[NH+](C)C)c2cc1OC ZINC000169319148 562856183 /nfs/dbraw/zinc/85/61/83/562856183.db2.gz MDNLKRICVQXDFD-HSZRJFAPSA-N 2 1 508.663 3.403 1 0 KGAFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N(C)C)[C@@H]1O)[C@@H]32 ZINC000169328034 562858226 /nfs/dbraw/zinc/85/82/26/562858226.db2.gz RKMLQQBFLFIQNJ-ICJOCJBCSA-N 2 1 781.995 3.335 1 0 KGAFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N(C)C)[C@@H]1O)[C@@H]32 ZINC000169328034 562858225 /nfs/dbraw/zinc/85/82/25/562858225.db2.gz RKMLQQBFLFIQNJ-ICJOCJBCSA-N 2 1 781.995 3.335 1 0 KGAFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N(C)C)[C@@H]1O)[C@@H]32 ZINC000169328034 562858224 /nfs/dbraw/zinc/85/82/24/562858224.db2.gz RKMLQQBFLFIQNJ-ICJOCJBCSA-N 2 1 781.995 3.335 1 0 KGAFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@H]6C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000169328203 562858279 /nfs/dbraw/zinc/85/82/79/562858279.db2.gz OIPZSMQDESLOSJ-WRPSRKEESA-N 2 1 695.905 3.405 1 0 KGAFMP CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@@H+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CC[NH+]2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169329910 562858576 /nfs/dbraw/zinc/85/85/76/562858576.db2.gz MHWCOJUHAYXQRY-ICJOCJBCSA-N 2 1 781.995 3.383 1 0 KGAFMP CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@H+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CC[NH+]2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169329910 562858575 /nfs/dbraw/zinc/85/85/75/562858575.db2.gz MHWCOJUHAYXQRY-ICJOCJBCSA-N 2 1 781.995 3.383 1 0 KGAFMP CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[NH+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CC[N@H+]2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169329910 562858574 /nfs/dbraw/zinc/85/85/74/562858574.db2.gz MHWCOJUHAYXQRY-ICJOCJBCSA-N 2 1 781.995 3.383 1 0 KGAFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169331567 562859013 /nfs/dbraw/zinc/85/90/13/562859013.db2.gz JIYHUOUEEUSFKG-ICJOCJBCSA-N 2 1 795.978 3.303 1 0 KGAFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169331567 562859012 /nfs/dbraw/zinc/85/90/12/562859012.db2.gz JIYHUOUEEUSFKG-ICJOCJBCSA-N 2 1 795.978 3.303 1 0 KGAFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169331567 562859011 /nfs/dbraw/zinc/85/90/11/562859011.db2.gz JIYHUOUEEUSFKG-ICJOCJBCSA-N 2 1 795.978 3.303 1 0 KGAFMP COc1cc2c(cc1OC)C[N@@H+](CCCCNC(=O)c1cc(-n3cc(CN(C)C)nn3)ccc1OCCF)CC2 ZINC000169344549 562861427 /nfs/dbraw/zinc/86/14/27/562861427.db2.gz LPNZKYXKEKMCLP-UHFFFAOYSA-N 2 1 554.667 3.263 1 0 KGAFMP COC(=O)C[C@H]([NH3+])C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000169348471 562862265 /nfs/dbraw/zinc/86/22/65/562862265.db2.gz VIVSQIXPRYNJAE-NDEPHWFRSA-N 2 1 542.680 3.257 1 0 KGAFMP Cc1cc(N2CC[N@@H+](Cc3ccccc3)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 ZINC000169355051 562863712 /nfs/dbraw/zinc/86/37/12/562863712.db2.gz DVUZLCFDNOGYKM-DEOSSOPVSA-N 2 1 525.613 3.097 1 0 KGAFMP CN1CC[NH+](C23C[C@@H](NC(=O)CN4CC[NH+](C)CC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 ZINC000169356594 562863858 /nfs/dbraw/zinc/86/38/58/562863858.db2.gz CJBMUHMUJCAWQQ-ZIQMFUFLSA-N 2 1 515.746 3.086 1 0 KGAFMP CN1CC[NH+](C23C[C@@H](NC(=O)CCN4CC[NH+](C)CC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 ZINC000169356596 562863848 /nfs/dbraw/zinc/86/38/48/562863848.db2.gz ZYQJYYOVJZQCKZ-UZBSQRRVSA-N 2 1 529.773 3.476 1 0 KGAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[NH+]([C@@H]2CCCC[C@H]2Cn2cncn2)CC1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000169364973 562864421 /nfs/dbraw/zinc/86/44/21/562864421.db2.gz IGHTWKPRGHQWSS-ZYVKACNBSA-N 2 1 590.172 3.077 1 0 KGAFMP N/C(=C\CC(=[NH2+])N1CC[NH2+]CC1)c1ccn2c(c1)ncc2-c1cccc(NC(=O)NCC(F)(F)F)c1 ZINC000169704607 562869041 /nfs/dbraw/zinc/86/90/41/562869041.db2.gz TWFICMXFRSHWHP-FQSGDFESSA-N 2 1 500.529 3.257 1 0 KGAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[NH+]([C@@H]2CCCC[C@H]2Cn2cncn2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000201236851 562873477 /nfs/dbraw/zinc/87/34/77/562873477.db2.gz IGHTWKPRGHQWSS-ZJRZZCDQSA-N 2 1 590.172 3.077 1 0 KGAFMP C[C@H](OC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c2ncnc3N)CC1 ZINC000205585205 562875581 /nfs/dbraw/zinc/87/55/81/562875581.db2.gz GBLVTSKAHNDHLD-LPHOPBHVSA-N 2 1 677.626 3.068 1 0 KGAFMP O[C@@H]1CNC(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=[NH+]C[C@H](O)CN7)cc6o5)cn4)[nH]c3c2)=[NH+]C1 ZINC000206952560 562876616 /nfs/dbraw/zinc/87/66/16/562876616.db2.gz DWHSRRQNSXRYEY-UHFFFAOYSA-N 2 1 506.566 3.065 1 0 KGAFMP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000220558133 562878612 /nfs/dbraw/zinc/87/86/12/562878612.db2.gz WNIILMDFKJINIT-LZDVKRKESA-N 2 1 543.708 3.303 1 0 KGAFMP CC[C@H](C)[C@H]([NH3+])C(=O)NC[C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@H+](CC2CC2)CC[C@]513 ZINC000221182967 562878797 /nfs/dbraw/zinc/87/87/97/562878797.db2.gz HRLOJAIXFBVECA-WLQXWTRFSA-N 2 1 509.691 3.106 1 0 KGAFMP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]([NH3+])CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221197326 562878817 /nfs/dbraw/zinc/87/88/17/562878817.db2.gz DWFNYQNOFWYTOA-YRUBBQLKSA-N 2 1 509.691 3.106 1 0 KGAFMP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221197494 562878821 /nfs/dbraw/zinc/87/88/21/562878821.db2.gz YUVRJTMEMZAPTD-QIUTYDHRSA-N 2 1 559.707 3.009 1 0 KGAFMP Cc1sc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3CCC(C[NH2+]CC[C@@H]4CCCC[N@@H+]4C)CC3)c2c1C ZINC000223007032 562880051 /nfs/dbraw/zinc/88/00/51/562880051.db2.gz ZKMYMZXODGHJQG-YADHBBJMSA-N 2 1 513.756 3.300 1 0 KGAFMP CC(C)C[C@H]1C[NH+]=C(N)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=[NH2+] ZINC000299828127 562884331 /nfs/dbraw/zinc/88/43/31/562884331.db2.gz HGZBQYDRJAWECA-DTXPUJKBSA-N 2 1 576.834 3.215 1 0 KGAFMP CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)[N@@H+](C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)[NH+](C)C ZINC000299828244 562884378 /nfs/dbraw/zinc/88/43/78/562884378.db2.gz HSPMUSUKBANKMW-ORYMTKCHSA-N 2 1 577.814 3.246 1 0 KGAFMP CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1)C[N@H+]1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1 ZINC000299833319 562886146 /nfs/dbraw/zinc/88/61/46/562886146.db2.gz RPGQIBCKSXOLPP-LVKJRMJISA-N 2 1 518.702 3.430 1 0 KGAFMP COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccc(CN5CC[NH+](C)CC5)o3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000299835468 562886892 /nfs/dbraw/zinc/88/68/92/562886892.db2.gz WCVKLFRQPHECBY-VQCLQPKNSA-N 2 1 591.661 3.244 1 0 KGAFMP Cn1c2ccc(C(=O)OCCC[NH+]3CCOCC3)cc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c2c1=O ZINC000299852973 562891019 /nfs/dbraw/zinc/89/10/19/562891019.db2.gz CGNBRLKOLLEVBU-HSZRJFAPSA-N 2 1 593.128 3.397 1 0 KGAFMP CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299855876 562891806 /nfs/dbraw/zinc/89/18/06/562891806.db2.gz BUSZPEZABSAFAL-YWNCIPKLSA-N 2 1 696.897 3.460 1 0 KGAFMP CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299855876 562891805 /nfs/dbraw/zinc/89/18/05/562891805.db2.gz BUSZPEZABSAFAL-YWNCIPKLSA-N 2 1 696.897 3.460 1 0 KGAFMP CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(N)=O ZINC000299859515 562892729 /nfs/dbraw/zinc/89/27/29/562892729.db2.gz IBCSETAMVUUPMW-PVURQLNPSA-N 2 1 772.967 3.109 1 0 KGAFMP CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(N)=O ZINC000299859515 562892728 /nfs/dbraw/zinc/89/27/28/562892728.db2.gz IBCSETAMVUUPMW-PVURQLNPSA-N 2 1 772.967 3.109 1 0 KGAFMP COc1ccc2nc(N3CC[NH+](C)CC3)c(F)c(CCC34CCC([NH2+]Cc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000299862018 562893510 /nfs/dbraw/zinc/89/35/10/562893510.db2.gz MKFWEWICMXUHOD-UHFFFAOYSA-N 2 1 591.688 3.059 1 0 KGAFMP CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(N)=O ZINC000299862270 562893580 /nfs/dbraw/zinc/89/35/80/562893580.db2.gz MWJBXTLFRLDENI-MYLNZVDJSA-N 2 1 794.014 3.451 1 0 KGAFMP CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(N)=O ZINC000299862270 562893579 /nfs/dbraw/zinc/89/35/79/562893579.db2.gz MWJBXTLFRLDENI-MYLNZVDJSA-N 2 1 794.014 3.451 1 0 KGAFMP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1 ZINC000299863200 562893807 /nfs/dbraw/zinc/89/38/07/562893807.db2.gz OURUSCSRIFGGEV-QGYMOPKUSA-N 2 1 794.014 3.453 1 0 KGAFMP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1 ZINC000299863200 562893806 /nfs/dbraw/zinc/89/38/06/562893806.db2.gz OURUSCSRIFGGEV-QGYMOPKUSA-N 2 1 794.014 3.453 1 0 KGAFMP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@@H]1CC[C@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1 ZINC000299865464 562894384 /nfs/dbraw/zinc/89/43/84/562894384.db2.gz TXVUROLPUDSHNS-GMIKAHHASA-N 2 1 790.957 3.250 1 0 KGAFMP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@@H]1CC[C@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1 ZINC000299865464 562894383 /nfs/dbraw/zinc/89/43/83/562894383.db2.gz TXVUROLPUDSHNS-GMIKAHHASA-N 2 1 790.957 3.250 1 0 KGAFMP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1 ZINC000299865465 562894396 /nfs/dbraw/zinc/89/43/96/562894396.db2.gz TXVUROLPUDSHNS-IRUKTGRDSA-N 2 1 790.957 3.250 1 0 KGAFMP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1 ZINC000299865465 562894395 /nfs/dbraw/zinc/89/43/95/562894395.db2.gz TXVUROLPUDSHNS-IRUKTGRDSA-N 2 1 790.957 3.250 1 0 KGAFMP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1 ZINC000299865466 562894413 /nfs/dbraw/zinc/89/44/13/562894413.db2.gz TXVUROLPUDSHNS-XHUJMWDFSA-N 2 1 790.957 3.250 1 0 KGAFMP NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1 ZINC000299865466 562894412 /nfs/dbraw/zinc/89/44/12/562894412.db2.gz TXVUROLPUDSHNS-XHUJMWDFSA-N 2 1 790.957 3.250 1 0 KGAFMP CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299866103 562894610 /nfs/dbraw/zinc/89/46/10/562894610.db2.gz VGAFJYDHFQEKRB-CNRPLSBTSA-N 2 1 693.840 3.257 1 0 KGAFMP CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299866103 562894609 /nfs/dbraw/zinc/89/46/09/562894609.db2.gz VGAFJYDHFQEKRB-CNRPLSBTSA-N 2 1 693.840 3.257 1 0 KGAFMP C[NH+](C)C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc43)cc(N3CC[NH+](C)CC3)n2)c1 ZINC000473090691 562897560 /nfs/dbraw/zinc/89/75/60/562897560.db2.gz ADAREYJDNCHIMX-KPKJPENVSA-N 2 1 527.633 3.119 1 0 KGAFMP COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CN3CC[NH+](CCCCCCCC[NH+]5CCNCC5)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000473108574 562898407 /nfs/dbraw/zinc/89/84/07/562898407.db2.gz NRMDQWTWRPTGQW-GTPNLVIDSA-N 2 1 721.896 3.094 1 0 KGAFMP [NH3+]CCCC[N@@H+](C[C@H]1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1)[C@H]1CCCc2cccnc21 ZINC000473154908 562902291 /nfs/dbraw/zinc/90/22/91/562902291.db2.gz MNNBALJLXVSZMB-GOTSBHOMSA-N 2 1 513.733 3.377 1 0 KGAFMP [NH3+]CCCC[N@@H+](C[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCN1)[C@H]1CCCc2cccnc21 ZINC000473155275 562902433 /nfs/dbraw/zinc/90/24/33/562902433.db2.gz RBVVREZHHVXSTH-BDYUSTAISA-N 2 1 507.704 3.316 1 0 KGAFMP CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2CCCCN2CC[NH+](C)CC2)[C@H]34)cc1 ZINC000474609686 562905670 /nfs/dbraw/zinc/90/56/70/562905670.db2.gz SLTMIZZSTHKWGT-VWEWBFCZSA-N 2 1 516.752 3.170 1 0 KGAFMP CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2CCCCN2CC[NH+](C)CC2)[C@H]34)cc1 ZINC000474609686 562905669 /nfs/dbraw/zinc/90/56/69/562905669.db2.gz SLTMIZZSTHKWGT-VWEWBFCZSA-N 2 1 516.752 3.170 1 0 KGAFMP CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2CCCC[NH+]2CCN(C)CC2)[C@H]34)cc1 ZINC000474609686 562905668 /nfs/dbraw/zinc/90/56/68/562905668.db2.gz SLTMIZZSTHKWGT-VWEWBFCZSA-N 2 1 516.752 3.170 1 0 KGAFMP CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2CCCC[NH+]2CCOCC2)[C@H]34)cc1 ZINC000474609705 562905663 /nfs/dbraw/zinc/90/56/63/562905663.db2.gz SVEWQGFPKREJCF-CRJMXQGDSA-N 2 1 503.709 3.255 1 0 KGAFMP [NH3+]CCOCCOCCOCCOCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000653704225 562907676 /nfs/dbraw/zinc/90/76/76/562907676.db2.gz UDJCGMDVNWTYJW-HHHXNRCGSA-N 2 1 506.087 3.072 1 0 KGAFMP [NH3+]CCOCCOCCOCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000653704226 562907657 /nfs/dbraw/zinc/90/76/57/562907657.db2.gz UDJCGMDVNWTYJW-MHZLTWQESA-N 2 1 506.087 3.072 1 0 KGAFMP CC(=O)N1CC[NH+]([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c3nc[nH+]c4N)C2)CC1 ZINC000653736015 562909686 /nfs/dbraw/zinc/90/96/86/562909686.db2.gz KJDKBIYPTUYYHT-ZCNNSNEGSA-N 2 1 508.598 3.245 1 0 KGAFMP CC(=O)N1CC[NH+]([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c3nc[nH+]c4N)C2)CC1 ZINC000653739302 562910090 /nfs/dbraw/zinc/91/00/90/562910090.db2.gz YXLQJZQRBVGUCM-ZVDOUQERSA-N 2 1 508.598 3.245 1 0 KGAFMP CC(=O)N1CC[NH+]([C@H]2C[C@@H](n3cc(-c4cc(OC[C@H]5CCCO5)ccc4F)c4c3nc[nH+]c4N)C2)CC1 ZINC000653740775 562910199 /nfs/dbraw/zinc/91/01/99/562910199.db2.gz YXLQJZQRBVGUCM-SVFBPWRDSA-N 2 1 508.598 3.245 1 0 KGAFMP CC(=O)N1CC[NH+]([C@H]2C[C@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c3nc[nH+]c4N)C2)CC1 ZINC000653740777 562910194 /nfs/dbraw/zinc/91/01/94/562910194.db2.gz YXLQJZQRBVGUCM-ZJOUEHCJSA-N 2 1 508.598 3.245 1 0 KGAFMP Cc1sc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3CCC(C[NH2+]CC[C@H]4CCCC[N@@H+]4C)CC3)c2c1C ZINC000653778423 562912013 /nfs/dbraw/zinc/91/20/13/562912013.db2.gz ZKMYMZXODGHJQG-FGZHOGPDSA-N 2 1 513.756 3.300 1 0 KGAFMP CC(C)Cc1nn(C)c(=O)c2c1cn(Cc1c[nH+]c(NCCCCCNC(=O)[C@@H]([NH3+])CCC(N)=O)c3ccccc13)c2SCCCO ZINC000653858654 562915858 /nfs/dbraw/zinc/91/58/58/562915858.db2.gz ONZMDLHROVHQSG-MHZLTWQESA-N 2 1 664.877 3.296 1 0 KGAFMP COc1ccc2cc3[n+](cc2c1OC(=O)N1CCC(N2CC[NH+](C)CC2)CC1)CCc1cc2c(cc1-3)OCO2 ZINC000653888063 562917139 /nfs/dbraw/zinc/91/71/39/562917139.db2.gz RXODMGOHGOAGGL-UHFFFAOYSA-N 2 1 531.633 3.298 1 0 KGAFMP COc1cc(-c2nn(CC[N@H+]3CCC[C@@H](N(C)C)C3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C ZINC000653891125 562917200 /nfs/dbraw/zinc/91/72/00/562917200.db2.gz GPEVIRCIUJSMHZ-GOSISDBHSA-N 2 1 510.643 3.457 1 0 KGAFMP COc1cc(-c2nn(CC[N@H+]3CCC[C@H](N(C)C)C3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C ZINC000653891126 562917241 /nfs/dbraw/zinc/91/72/41/562917241.db2.gz GPEVIRCIUJSMHZ-SFHVURJKSA-N 2 1 510.643 3.457 1 0 KGAFMP CCc1[nH+]c2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cn2c1N(C)CCN1CCOCC1 ZINC000061904583 562703055 /nfs/dbraw/zinc/70/30/55/562703055.db2.gz IABJGIDSEREIEP-UHFFFAOYSA-N 2 1 504.679 3.060 3 0 KGAFMP CCc1[nH+]c2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CC[NH+](C)C)CC1CC1 ZINC000061925773 562703601 /nfs/dbraw/zinc/70/36/01/562703601.db2.gz UOIMNOHXXMTZSC-UHFFFAOYSA-N 2 1 506.651 3.394 3 0 KGAFMP C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)CC2CCCCC2)Oc2ccc(NC(=O)CC[NH+]3CCOCC3)cc2C1=O ZINC000095571035 562768723 /nfs/dbraw/zinc/76/87/23/562768723.db2.gz ICTRKSOOJQUIHO-SXDGJLEOSA-N 2 1 544.737 3.080 3 0 KGAFMP C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)CC2CCCCC2)Oc2ccc(NC(=O)CC[NH+]3CCOCC3)cc2C1=O ZINC000095571035 562768722 /nfs/dbraw/zinc/76/87/22/562768722.db2.gz ICTRKSOOJQUIHO-SXDGJLEOSA-N 2 1 544.737 3.080 3 0 KGAFMP