smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name S=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CCN(c2ccccc2)CC1)Nc1ccc(-n2cccn2)cc1 ZINC000008636252 560106641 /nfs/dbraw/zinc/10/66/41/560106641.db2.gz DRKDOZYJIPVGNG-IBGGVINMSA-N 2 1 515.731 3.691 40 0 biogenic,in-vitro KHABMP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(Cc3ccccc3)CC2)no1)Cc1ccccc1 ZINC000012482063 553375496 /nfs/dbraw/zinc/37/54/96/553375496.db2.gz JUCOJCXSYMOEGY-NSOVKSMOSA-N 2 1 515.702 3.809 40 0 biogenic,in-vitro KHABMP C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(Cc3ccccc3)CC2)no1)Cc1ccccc1 ZINC000012482063 553375494 /nfs/dbraw/zinc/37/54/94/553375494.db2.gz JUCOJCXSYMOEGY-NSOVKSMOSA-N 2 1 515.702 3.809 40 0 biogenic,in-vitro KHABMP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3ccc(F)cc3)CC2)no1)Cc1ccccc1 ZINC000012482147 1066881128 /nfs/dbraw/zinc/88/11/28/1066881128.db2.gz HQTAXDRJHWJSAK-DQEYMECFSA-N 2 1 519.665 3.953 40 0 biogenic,in-vitro KHABMP C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3ccc(F)cc3)CC2)no1)Cc1ccccc1 ZINC000012482147 1066881118 /nfs/dbraw/zinc/88/11/18/1066881118.db2.gz HQTAXDRJHWJSAK-DQEYMECFSA-N 2 1 519.665 3.953 40 0 biogenic,in-vitro KHABMP CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CC[NH+](Cc3ccccc3)CC2)no1)c1ccccc1 ZINC000012482598 553375862 /nfs/dbraw/zinc/37/58/62/553375862.db2.gz GKZTZHYAKLLQAA-UIOOFZCWSA-N 2 1 501.675 3.814 40 0 biogenic,in-vitro KHABMP Oc1ccc2c3c1O[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+]2CC1CC1)[C@@H]5O4 ZINC000028762995 561958530 /nfs/dbraw/zinc/95/85/30/561958530.db2.gz APSUXPSYBJVPPS-SZZROTLHSA-N 2 1 661.799 3.824 40 0 KHABMP 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]1OC(C)=O)[C@@H]32 ZINC000095544286 553703393 /nfs/dbraw/zinc/70/33/93/553703393.db2.gz JXLYSJRDGCGARV-NUBFIHFXSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@@H]32 ZINC000095544286 553703392 /nfs/dbraw/zinc/70/33/92/553703392.db2.gz JXLYSJRDGCGARV-NUBFIHFXSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@@H]32 ZINC000095544286 553703390 /nfs/dbraw/zinc/70/33/90/553703390.db2.gz JXLYSJRDGCGARV-NUBFIHFXSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP C[C@@H]1CCCC[N@H+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[NH+]3CCCC[C@@H]3C)cc2)cc1 ZINC000101210316 554678981 /nfs/dbraw/zinc/67/89/81/554678981.db2.gz WQQVWGCGYSSNDT-FATVKVNYSA-N 2 1 560.757 3.748 40 0 KHABMP C[C@@H]1CCCC[NH+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[N@@H+]3CCCC[C@@H]3C)cc2)cc1 ZINC000101210316 554678979 /nfs/dbraw/zinc/67/89/79/554678979.db2.gz WQQVWGCGYSSNDT-FATVKVNYSA-N 2 1 560.757 3.748 40 0 KHABMP C[C@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[N@@H+]3CCCC[C@@H]3C)cc2)cc1 ZINC000101210318 554679039 /nfs/dbraw/zinc/67/90/39/554679039.db2.gz WQQVWGCGYSSNDT-ASDGIDEWSA-N 2 1 560.757 3.748 40 0 KHABMP C[C@H]1CCCC[NH+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[N@@H+]3CCCC[C@@H]3C)cc2)cc1 ZINC000101210318 554679037 /nfs/dbraw/zinc/67/90/37/554679037.db2.gz WQQVWGCGYSSNDT-ASDGIDEWSA-N 2 1 560.757 3.748 40 0 KHABMP CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[N@H+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399922 571477752 /nfs/dbraw/zinc/47/77/52/571477752.db2.gz NQOBDFYRXCOLSX-OZZJYVGUSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[N@@H+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399922 571477750 /nfs/dbraw/zinc/47/77/50/571477750.db2.gz NQOBDFYRXCOLSX-OZZJYVGUSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@]1(O)C[C@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[NH+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399922 571477749 /nfs/dbraw/zinc/47/77/49/571477749.db2.gz NQOBDFYRXCOLSX-OZZJYVGUSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@@]1(O)C[C@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[N@H+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399927 571477786 /nfs/dbraw/zinc/47/77/86/571477786.db2.gz NQOBDFYRXCOLSX-IFMLYEKPSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@@]1(O)C[C@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[N@@H+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399927 571477784 /nfs/dbraw/zinc/47/77/84/571477784.db2.gz NQOBDFYRXCOLSX-IFMLYEKPSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@@]1(O)C[C@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[NH+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399927 571477782 /nfs/dbraw/zinc/47/77/82/571477782.db2.gz NQOBDFYRXCOLSX-IFMLYEKPSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@]1(O)C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[N@H+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399931 571477840 /nfs/dbraw/zinc/47/78/40/571477840.db2.gz NQOBDFYRXCOLSX-CFVKESHGSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@]1(O)C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[N@@H+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399931 571477838 /nfs/dbraw/zinc/47/78/38/571477838.db2.gz NQOBDFYRXCOLSX-CFVKESHGSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@]1(O)C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[NH+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399931 571477836 /nfs/dbraw/zinc/47/78/36/571477836.db2.gz NQOBDFYRXCOLSX-CFVKESHGSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@@]1(O)C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[N@H+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399935 571477797 /nfs/dbraw/zinc/47/77/97/571477797.db2.gz NQOBDFYRXCOLSX-ZYRVIDRXSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@@]1(O)C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[N@@H+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399935 571477796 /nfs/dbraw/zinc/47/77/96/571477796.db2.gz NQOBDFYRXCOLSX-ZYRVIDRXSA-N 2 1 766.936 3.976 40 0 KHABMP CC[C@@]1(O)C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C=O)[C@@H]1[C@@]34CC[NH+]3CC=C[C@](CC)(C[C@]1(O)C(=O)OC)[C@@H]34)C2 ZINC000150399935 571477794 /nfs/dbraw/zinc/47/77/94/571477794.db2.gz NQOBDFYRXCOLSX-ZYRVIDRXSA-N 2 1 766.936 3.976 40 0 KHABMP C[C@@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[N@H+]3CCCC[C@H]3C)cc2)cc1 ZINC000245229394 572207035 /nfs/dbraw/zinc/20/70/35/572207035.db2.gz WQQVWGCGYSSNDT-POTDNYQPSA-N 2 1 560.757 3.748 40 0 KHABMP C[C@@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[N@@H+]3CCCC[C@H]3C)cc2)cc1 ZINC000245229394 572207031 /nfs/dbraw/zinc/20/70/31/572207031.db2.gz WQQVWGCGYSSNDT-POTDNYQPSA-N 2 1 560.757 3.748 40 0 KHABMP C[C@@H]1CCCC[NH+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[N@@H+]3CCCC[C@H]3C)cc2)cc1 ZINC000245229394 572207026 /nfs/dbraw/zinc/20/70/26/572207026.db2.gz WQQVWGCGYSSNDT-POTDNYQPSA-N 2 1 560.757 3.748 40 0 KHABMP C[C@@H]1CCCC[N@@H+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[NH+]3CCCC[C@@H]3C)cc2)cc1 ZINC000245229395 572207002 /nfs/dbraw/zinc/20/70/02/572207002.db2.gz WQQVWGCGYSSNDT-QYOOZWMWSA-N 2 1 560.757 3.748 40 0 KHABMP C[C@@H]1CCCC[N@H+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[NH+]3CCCC[C@@H]3C)cc2)cc1 ZINC000245229395 572206997 /nfs/dbraw/zinc/20/69/97/572206997.db2.gz WQQVWGCGYSSNDT-QYOOZWMWSA-N 2 1 560.757 3.748 40 0 KHABMP C[C@@H]1CCCC[NH+]1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[N@@H+]3CCCC[C@@H]3C)cc2)cc1 ZINC000245229395 572206991 /nfs/dbraw/zinc/20/69/91/572206991.db2.gz WQQVWGCGYSSNDT-QYOOZWMWSA-N 2 1 560.757 3.748 40 0 KHABMP CC(C)(C)C[N@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253396121 572284148 /nfs/dbraw/zinc/28/41/48/572284148.db2.gz DDICJMYHGDZOAB-RWKVZWLJSA-N 2 1 510.723 3.550 40 0 KHABMP CC(C)(C)C[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253396121 572284146 /nfs/dbraw/zinc/28/41/46/572284146.db2.gz DDICJMYHGDZOAB-RWKVZWLJSA-N 2 1 510.723 3.550 40 0 KHABMP CC(C)[NH+]1CCC(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257222363 572308501 /nfs/dbraw/zinc/30/85/01/572308501.db2.gz DTAQPZIKIIXHLE-MUUNZHRXSA-N 2 1 519.130 3.612 40 0 KHABMP CC(C)[NH+]1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257222364 572308492 /nfs/dbraw/zinc/30/84/92/572308492.db2.gz DTAQPZIKIIXHLE-NDEPHWFRSA-N 2 1 519.130 3.612 40 0 KHABMP Cc1nn(C)c(C)c1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257266337 572312615 /nfs/dbraw/zinc/31/26/15/572312615.db2.gz MCOPEVISHOZZTE-HHHXNRCGSA-N 2 1 502.103 3.824 40 0 KHABMP Cc1nn(C)c(C)c1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257266337 572312614 /nfs/dbraw/zinc/31/26/14/572312614.db2.gz MCOPEVISHOZZTE-HHHXNRCGSA-N 2 1 502.103 3.824 40 0 KHABMP Cc1nn(C)c(C)c1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257266338 572312562 /nfs/dbraw/zinc/31/25/62/572312562.db2.gz MCOPEVISHOZZTE-MHZLTWQESA-N 2 1 502.103 3.824 40 0 KHABMP Cc1nn(C)c(C)c1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257266338 572312561 /nfs/dbraw/zinc/31/25/61/572312561.db2.gz MCOPEVISHOZZTE-MHZLTWQESA-N 2 1 502.103 3.824 40 0 KHABMP COc1ccc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1CO ZINC000257282232 572314126 /nfs/dbraw/zinc/31/41/26/572314126.db2.gz OSZAEKBZPSCFPI-GDLZYMKVSA-N 2 1 530.109 3.975 40 0 KHABMP COc1ccc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1CO ZINC000257282232 572314125 /nfs/dbraw/zinc/31/41/25/572314125.db2.gz OSZAEKBZPSCFPI-GDLZYMKVSA-N 2 1 530.109 3.975 40 0 KHABMP COc1ccc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1CO ZINC000257282233 572314092 /nfs/dbraw/zinc/31/40/92/572314092.db2.gz OSZAEKBZPSCFPI-LJAQVGFWSA-N 2 1 530.109 3.975 40 0 KHABMP COc1ccc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1CO ZINC000257282233 572314090 /nfs/dbraw/zinc/31/40/90/572314090.db2.gz OSZAEKBZPSCFPI-LJAQVGFWSA-N 2 1 530.109 3.975 40 0 KHABMP CCn1cc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)n1 ZINC000257325974 572318440 /nfs/dbraw/zinc/31/84/40/572318440.db2.gz WVFRAMVNPIIYPL-HHHXNRCGSA-N 2 1 502.103 3.999 40 0 KHABMP CCn1cc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)n1 ZINC000257325974 572318439 /nfs/dbraw/zinc/31/84/39/572318439.db2.gz WVFRAMVNPIIYPL-HHHXNRCGSA-N 2 1 502.103 3.999 40 0 KHABMP CCn1cc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)n1 ZINC000257325975 572318431 /nfs/dbraw/zinc/31/84/31/572318431.db2.gz WVFRAMVNPIIYPL-MHZLTWQESA-N 2 1 502.103 3.999 40 0 KHABMP CCn1cc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)n1 ZINC000257325975 572318430 /nfs/dbraw/zinc/31/84/30/572318430.db2.gz WVFRAMVNPIIYPL-MHZLTWQESA-N 2 1 502.103 3.999 40 0 KHABMP CC(C)[NH+]1CCC(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000257326328 572318549 /nfs/dbraw/zinc/31/85/49/572318549.db2.gz WWUYFAITVWOIIQ-UHFFFAOYSA-N 2 1 519.130 3.612 40 0 KHABMP COCc1ccc(OC)c(C[N@H+]2CCC[C@H](c3cc(N4CC[NH+](C)CC4)nc(-c4cccnc4)n3)C2)c1 ZINC000257328205 572318609 /nfs/dbraw/zinc/31/86/09/572318609.db2.gz XEPNHYLQFGMYBX-DEOSSOPVSA-N 2 1 502.663 3.825 40 0 KHABMP COCc1ccc(OC)c(C[N@H+]2CCC[C@@H](c3cc(N4CC[NH+](C)CC4)nc(-c4cccnc4)n3)C2)c1 ZINC000257328206 572318688 /nfs/dbraw/zinc/31/86/88/572318688.db2.gz XEPNHYLQFGMYBX-XMMPIXPASA-N 2 1 502.663 3.825 40 0 KHABMP 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]1OC(C)=O)[C@H]32 ZINC000257459694 572322509 /nfs/dbraw/zinc/32/25/09/572322509.db2.gz JXLYSJRDGCGARV-AIOHJKLXSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@H]32 ZINC000257459694 572322508 /nfs/dbraw/zinc/32/25/08/572322508.db2.gz JXLYSJRDGCGARV-AIOHJKLXSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@H]32 ZINC000257459694 572322507 /nfs/dbraw/zinc/32/25/07/572322507.db2.gz JXLYSJRDGCGARV-AIOHJKLXSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@@H]32 ZINC000257459695 572322494 /nfs/dbraw/zinc/32/24/94/572322494.db2.gz JXLYSJRDGCGARV-AZOYBWRZSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@@H]32 ZINC000257459695 572322493 /nfs/dbraw/zinc/32/24/93/572322493.db2.gz JXLYSJRDGCGARV-AZOYBWRZSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@@H]32 ZINC000257459695 572322492 /nfs/dbraw/zinc/32/24/92/572322492.db2.gz JXLYSJRDGCGARV-AZOYBWRZSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@H]32 ZINC000257459696 572322500 /nfs/dbraw/zinc/32/25/00/572322500.db2.gz JXLYSJRDGCGARV-LANBUECVSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@H]32 ZINC000257459696 572322499 /nfs/dbraw/zinc/32/24/99/572322499.db2.gz JXLYSJRDGCGARV-LANBUECVSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP 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]1OC(C)=O)[C@H]32 ZINC000257459696 572322498 /nfs/dbraw/zinc/32/24/98/572322498.db2.gz JXLYSJRDGCGARV-LANBUECVSA-N 2 1 810.989 3.991 40 0 in-vitro KHABMP CC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585270439 1066300476 /nfs/dbraw/zinc/30/04/76/1066300476.db2.gz CXOTWNZPPLBWBH-PMERELPUSA-N 2 1 511.707 3.967 40 0 KHABMP CC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585270439 1066300461 /nfs/dbraw/zinc/30/04/61/1066300461.db2.gz CXOTWNZPPLBWBH-PMERELPUSA-N 2 1 511.707 3.967 40 0 KHABMP CC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585270440 1066300969 /nfs/dbraw/zinc/30/09/69/1066300969.db2.gz CXOTWNZPPLBWBH-SSEXGKCCSA-N 2 1 511.707 3.967 40 0 KHABMP CC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585270440 1066300959 /nfs/dbraw/zinc/30/09/59/1066300959.db2.gz CXOTWNZPPLBWBH-SSEXGKCCSA-N 2 1 511.707 3.967 40 0 KHABMP COc1cc(C[N@H+]2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585271576 1066300579 /nfs/dbraw/zinc/30/05/79/1066300579.db2.gz GGLZVKZUXVDRGZ-HKBQPEDESA-N 2 1 522.734 3.565 40 0 KHABMP COc1cc(C[N@@H+]2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585271576 1066300561 /nfs/dbraw/zinc/30/05/61/1066300561.db2.gz GGLZVKZUXVDRGZ-HKBQPEDESA-N 2 1 522.734 3.565 40 0 KHABMP COc1cc(C[N@H+]2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585271594 1066301652 /nfs/dbraw/zinc/30/16/52/1066301652.db2.gz GGLZVKZUXVDRGZ-WJOKGBTCSA-N 2 1 522.734 3.565 40 0 KHABMP COc1cc(C[N@@H+]2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585271594 1066301639 /nfs/dbraw/zinc/30/16/39/1066301639.db2.gz GGLZVKZUXVDRGZ-WJOKGBTCSA-N 2 1 522.734 3.565 40 0 KHABMP COc1cc(C[NH2+][C@@H]2CCC[C@H]3[N@@H+](C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)ccc1OCCN1CCOCC1 ZINC000585272131 1066306237 /nfs/dbraw/zinc/30/62/37/1066306237.db2.gz JAYLYJNGEKCFOO-PUYDCDOVSA-N 2 1 523.718 3.861 40 0 KHABMP COc1ccc(C[N@@H+](C)C[C@@]2(O)CCN(Cc3ccc(OCC[NH+]4CCC(C)CC4)c(OC)c3)C2)cc1 ZINC000585273121 1066303296 /nfs/dbraw/zinc/30/32/96/1066303296.db2.gz PJQFRENCXPXFRO-PMERELPUSA-N 2 1 511.707 3.883 40 0 KHABMP COc1ccc(C[N@@H+](C)C[C@]2(O)CCN(Cc3ccc(OCC[NH+]4CCC(C)CC4)c(OC)c3)C2)cc1 ZINC000585273138 1066303411 /nfs/dbraw/zinc/30/34/11/1066303411.db2.gz PJQFRENCXPXFRO-SSEXGKCCSA-N 2 1 511.707 3.883 40 0 KHABMP COCC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274839 1066303643 /nfs/dbraw/zinc/30/36/43/1066303643.db2.gz PDVPZJHFQWJTMK-PMERELPUSA-N 2 1 563.686 3.563 40 0 KHABMP COCC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274839 1066303633 /nfs/dbraw/zinc/30/36/33/1066303633.db2.gz PDVPZJHFQWJTMK-PMERELPUSA-N 2 1 563.686 3.563 40 0 KHABMP COCC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274840 1066303585 /nfs/dbraw/zinc/30/35/85/1066303585.db2.gz PDVPZJHFQWJTMK-SSEXGKCCSA-N 2 1 563.686 3.563 40 0 KHABMP COCC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274840 1066303569 /nfs/dbraw/zinc/30/35/69/1066303569.db2.gz PDVPZJHFQWJTMK-SSEXGKCCSA-N 2 1 563.686 3.563 40 0 KHABMP Cc1[nH+]ccn1CCOc1ccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1 ZINC000585281227 1066311634 /nfs/dbraw/zinc/31/16/34/1066311634.db2.gz HNKUTAVSCXKGTR-BDYUSTAISA-N 2 1 500.039 3.917 40 0 KHABMP Cc1[nH+]ccn1CCOc1ccc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1 ZINC000585281227 1066311618 /nfs/dbraw/zinc/31/16/18/1066311618.db2.gz HNKUTAVSCXKGTR-BDYUSTAISA-N 2 1 500.039 3.917 40 0 KHABMP Cc1[nH+]ccn1CCOc1cccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000585281880 1066308955 /nfs/dbraw/zinc/30/89/55/1066308955.db2.gz RUZYCHIQQPUMBM-BDYUSTAISA-N 2 1 500.039 3.917 40 0 KHABMP Cc1[nH+]ccn1CCOc1cccc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000585281880 1066308941 /nfs/dbraw/zinc/30/89/41/1066308941.db2.gz RUZYCHIQQPUMBM-BDYUSTAISA-N 2 1 500.039 3.917 40 0 KHABMP CCc1[nH+]ccn1Cc1cc(C[NH+]2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)ccc1OC ZINC000585291735 1066318157 /nfs/dbraw/zinc/31/81/57/1066318157.db2.gz BUOGRKYTIPUPID-UHFFFAOYSA-N 2 1 589.766 3.786 40 0 KHABMP COc1ccc(C[NH+]2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)cc1Cn1cc[nH+]c1C ZINC000585293516 1066318556 /nfs/dbraw/zinc/31/85/56/1066318556.db2.gz ILTDMRZXZVXHRE-UHFFFAOYSA-N 2 1 575.739 3.532 40 0 KHABMP CC(C)(C)C[N@H+]1Cc2ccccc2OCC=C[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000958317684 1066841174 /nfs/dbraw/zinc/84/11/74/1066841174.db2.gz DDICJMYHGDZOAB-DQEYMECFSA-N 2 1 510.723 3.550 40 0 KHABMP CC(C)(C)C[N@@H+]1Cc2ccccc2OCC=C[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000958317684 1066841167 /nfs/dbraw/zinc/84/11/67/1066841167.db2.gz DDICJMYHGDZOAB-DQEYMECFSA-N 2 1 510.723 3.550 40 0 KHABMP COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@H+](C4CC[NH+](C)CC4)CC[C@H]3CC2=O)cc1 ZINC001534613285 1066873225 /nfs/dbraw/zinc/87/32/25/1066873225.db2.gz RJLKLQLPGQBAIB-ZEZDXWPOSA-N 2 1 529.766 3.686 40 0 KHABMP COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](C4CC[NH+](C)CC4)CC[C@H]3CC2=O)cc1 ZINC001534613285 1066873214 /nfs/dbraw/zinc/87/32/14/1066873214.db2.gz RJLKLQLPGQBAIB-ZEZDXWPOSA-N 2 1 529.766 3.686 40 0 KHABMP