smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C[NH2+]C[C@H]1O[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O ZINC000096296065 130051673 /nfs/dbraw/zinc/05/16/73/130051673.db2.gz XSWHQEFDHVLYAC-PIZZNKLWSA-N 2 2 490.648 3.546 40 0 biogenic,in-vitro JHABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(c2cccc[nH+]2)CC1 ZINC000015673526 555932861 /nfs/dbraw/zinc/93/28/61/555932861.db2.gz KIOMCBDDFQMEDD-VXKWHMMOSA-N 2 2 491.661 3.869 40 0 biogenic,in-vitro JHABLP COc1ccc([C@H]2C[N@H+](CC(=O)NC(c3ccccc3)c3ccccc3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257298519 570137875 /nfs/dbraw/zinc/13/78/75/570137875.db2.gz RMBJJNMVMFSOBU-ZONZVBGPSA-N 2 2 455.602 3.978 40 0 JHABLP COc1ccc([C@H]2C[N@@H+](CC(=O)NC(c3ccccc3)c3ccccc3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257298519 570137876 /nfs/dbraw/zinc/13/78/76/570137876.db2.gz RMBJJNMVMFSOBU-ZONZVBGPSA-N 2 2 455.602 3.978 40 0 JHABLP Cc1noc(C)c1COc1ccc(C[N@@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307858 570140784 /nfs/dbraw/zinc/14/07/84/570140784.db2.gz TUKKHBVWSNYICT-MUUNZHRXSA-N 2 2 476.621 3.629 40 0 JHABLP CC1(C)C[C@H]([NH2+]CC2CCCCC2)[C@@]2(CCC(=O)NCC[NH+]3CCOCC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531474 556001245 /nfs/dbraw/zinc/00/12/45/556001245.db2.gz YUDCEDGIPXBWKQ-LSGCGUROSA-N 2 2 477.734 3.721 40 0 biogenic,in-vitro JHABLP C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223194058 569902931 /nfs/dbraw/zinc/90/29/31/569902931.db2.gz QNQULEMFQHFUFZ-FTJBHMTQSA-N 2 2 490.677 3.633 40 0 JHABLP Cc1cc2[nH+]cn(CCC(=O)N3CCCC[C@@H]3C3CC[NH+](CC(=O)N4CCCC4)CC3)c2cc1C ZINC000257210017 570111134 /nfs/dbraw/zinc/11/11/34/570111134.db2.gz BSUBPOLMHMCLNS-RUZDIDTESA-N 2 2 479.669 3.759 40 0 JHABLP COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000257275544 570131348 /nfs/dbraw/zinc/13/13/48/570131348.db2.gz NPVGPVKXVGPDSK-FXSPECFOSA-N 2 2 461.566 3.693 40 0 JHABLP COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@H+]2CC(=O)Nc2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000257275544 570131350 /nfs/dbraw/zinc/13/13/50/570131350.db2.gz NPVGPVKXVGPDSK-FXSPECFOSA-N 2 2 461.566 3.693 40 0 JHABLP Cc1ccsc1C[N@@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257257817 570125519 /nfs/dbraw/zinc/12/55/19/570125519.db2.gz KRFCVGBGTVFMLM-DEOSSOPVSA-N 2 2 478.058 3.524 40 0 JHABLP Cc1ccsc1C[N@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257257817 570125520 /nfs/dbraw/zinc/12/55/20/570125520.db2.gz KRFCVGBGTVFMLM-DEOSSOPVSA-N 2 2 478.058 3.524 40 0 JHABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000224589491 569949777 /nfs/dbraw/zinc/94/97/77/569949777.db2.gz JGWFFNITPZFTPY-UHFFFAOYSA-N 2 2 459.993 3.840 40 0 JHABLP O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCCC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC000257265572 570128038 /nfs/dbraw/zinc/12/80/38/570128038.db2.gz LZFVTXRIKLYQHI-AHKZPQOWSA-N 2 2 463.622 3.524 40 0 JHABLP O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCCC[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC000257265572 570128039 /nfs/dbraw/zinc/12/80/39/570128039.db2.gz LZFVTXRIKLYQHI-AHKZPQOWSA-N 2 2 463.622 3.524 40 0 JHABLP Cc1ccc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257265326 570128052 /nfs/dbraw/zinc/12/80/52/570128052.db2.gz LYFHWHGCEHEOHM-XMMPIXPASA-N 2 2 478.058 3.524 40 0 JHABLP Cc1ccc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257265326 570128053 /nfs/dbraw/zinc/12/80/53/570128053.db2.gz LYFHWHGCEHEOHM-XMMPIXPASA-N 2 2 478.058 3.524 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3ccc4[nH]ccc4c3)CCO2)CC1 ZINC000257322552 570145301 /nfs/dbraw/zinc/14/53/01/570145301.db2.gz WGKLDMJEQPBVOB-MHZLTWQESA-N 2 2 497.039 3.635 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3ccc4[nH]ccc4c3)CCO2)CC1 ZINC000257322552 570145302 /nfs/dbraw/zinc/14/53/02/570145302.db2.gz WGKLDMJEQPBVOB-MHZLTWQESA-N 2 2 497.039 3.635 40 0 JHABLP O=C(C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000225578637 570007067 /nfs/dbraw/zinc/00/70/67/570007067.db2.gz BUBCHHDKAJIAPL-UHFFFAOYSA-N 2 2 473.976 3.764 40 0 JHABLP Cc1cc2[nH+]cn(CCC(=O)N3CCCC[C@H]3C3CC[NH+](CC(=O)N4CCCC4)CC3)c2cc1C ZINC000257210018 570111081 /nfs/dbraw/zinc/11/10/81/570111081.db2.gz BSUBPOLMHMCLNS-VWLOTQADSA-N 2 2 479.669 3.759 40 0 JHABLP C[N@@H+]1C[C@@H](c2ccc(F)cc2)[C@@H]2C[NH+](Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]21 ZINC000257261281 570126668 /nfs/dbraw/zinc/12/66/68/570126668.db2.gz LGOAWWAVYSIENN-HJOGWXRNSA-N 2 2 453.602 3.907 40 0 JHABLP C[N@H+]1C[C@@H](c2ccc(F)cc2)[C@@H]2C[NH+](Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]21 ZINC000257261281 570126670 /nfs/dbraw/zinc/12/66/70/570126670.db2.gz LGOAWWAVYSIENN-HJOGWXRNSA-N 2 2 453.602 3.907 40 0 JHABLP C[NH+]1C[C@@H](c2ccc(F)cc2)[C@@H]2C[N@H+](Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]21 ZINC000257261281 570126672 /nfs/dbraw/zinc/12/66/72/570126672.db2.gz LGOAWWAVYSIENN-HJOGWXRNSA-N 2 2 453.602 3.907 40 0 JHABLP C[NH+]1C[C@@H](c2ccc(F)cc2)[C@@H]2C[N@@H+](Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]21 ZINC000257261281 570126673 /nfs/dbraw/zinc/12/66/73/570126673.db2.gz LGOAWWAVYSIENN-HJOGWXRNSA-N 2 2 453.602 3.907 40 0 JHABLP Cc1cc(C(=O)N2CC[N@H+](C)[C@H](c3ccc(OC(C)C)cc3)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257323546 570145565 /nfs/dbraw/zinc/14/55/65/570145565.db2.gz WKUODTUMKKKOFI-DEOSSOPVSA-N 2 2 465.642 3.684 40 0 JHABLP Cc1cc(C(=O)N2CC[N@@H+](C)[C@H](c3ccc(OC(C)C)cc3)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257323546 570145566 /nfs/dbraw/zinc/14/55/66/570145566.db2.gz WKUODTUMKKKOFI-DEOSSOPVSA-N 2 2 465.642 3.684 40 0 JHABLP CC[NH+](CC)CN1c2ccc(Br)cc2[C@@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635329 555544630 /nfs/dbraw/zinc/54/46/30/555544630.db2.gz GVXQCPAKRRRHTN-QHCPKHFHSA-N 2 2 453.384 3.966 40 0 JHABLP O=C(NCc1ccccc1C[NH+]1CCOCC1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225589074 570008059 /nfs/dbraw/zinc/00/80/59/570008059.db2.gz JYPBZWLAXJFTPR-UHFFFAOYSA-N 2 2 459.993 3.840 40 0 JHABLP CCn1ccnc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257291752 570136163 /nfs/dbraw/zinc/13/61/63/570136163.db2.gz QILRJJKYAXMKSJ-AREMUKBSSA-N 2 2 488.076 3.690 40 0 JHABLP CCn1ccnc1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257291752 570136165 /nfs/dbraw/zinc/13/61/65/570136165.db2.gz QILRJJKYAXMKSJ-AREMUKBSSA-N 2 2 488.076 3.690 40 0 JHABLP CCCc1ccc(OCc2ccccc2)c(C[N@@H+]2CC[C@H](O)[C@@H]([NH+]3CCN(C(C)=O)CC3)CC2)c1 ZINC000257309148 570141022 /nfs/dbraw/zinc/14/10/22/570141022.db2.gz TZTPZDUEKJDVPD-NSOVKSMOSA-N 2 2 479.665 3.708 40 0 JHABLP CCCc1ccc(OCc2ccccc2)c(C[N@H+]2CC[C@H](O)[C@@H]([NH+]3CCN(C(C)=O)CC3)CC2)c1 ZINC000257309148 570141023 /nfs/dbraw/zinc/14/10/23/570141023.db2.gz TZTPZDUEKJDVPD-NSOVKSMOSA-N 2 2 479.665 3.708 40 0 JHABLP C[NH+](C)CCCNc1nc(NCCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329013083 570181676 /nfs/dbraw/zinc/18/16/76/570181676.db2.gz MNXFITFWPYBVNF-UHFFFAOYSA-N 2 2 459.516 3.904 40 0 JHABLP O=C(c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034684079 569645043 /nfs/dbraw/zinc/64/50/43/569645043.db2.gz MKVMDESNZRLADX-UHFFFAOYSA-N 2 2 468.645 3.962 40 0 JHABLP O=C(c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034684079 569645044 /nfs/dbraw/zinc/64/50/44/569645044.db2.gz MKVMDESNZRLADX-UHFFFAOYSA-N 2 2 468.645 3.962 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3cccc4[nH]ccc43)CCO2)CC1 ZINC000257261728 570126903 /nfs/dbraw/zinc/12/69/03/570126903.db2.gz LIOIDSIWYNWKRN-HHHXNRCGSA-N 2 2 497.039 3.635 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3cccc4[nH]ccc43)CCO2)CC1 ZINC000257261728 570126904 /nfs/dbraw/zinc/12/69/04/570126904.db2.gz LIOIDSIWYNWKRN-HHHXNRCGSA-N 2 2 497.039 3.635 40 0 JHABLP Cc1nc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)co1 ZINC000257283502 570133700 /nfs/dbraw/zinc/13/37/00/570133700.db2.gz OYPPFPKJCIORMQ-RUZDIDTESA-N 2 2 475.033 3.770 40 0 JHABLP Cc1nc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)co1 ZINC000257283502 570133701 /nfs/dbraw/zinc/13/37/01/570133701.db2.gz OYPPFPKJCIORMQ-RUZDIDTESA-N 2 2 475.033 3.770 40 0 JHABLP Cc1noc(C)c1COc1ccc(C[N@@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307859 570140697 /nfs/dbraw/zinc/14/06/97/570140697.db2.gz TUKKHBVWSNYICT-NDEPHWFRSA-N 2 2 476.621 3.629 40 0 JHABLP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccccc1F ZINC000022074090 555871110 /nfs/dbraw/zinc/87/11/10/555871110.db2.gz NMJFESPMAWMQGD-UHFFFAOYSA-N 2 2 467.379 3.988 40 0 JHABLP C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223194172 569902889 /nfs/dbraw/zinc/90/28/89/569902889.db2.gz QNQULEMFQHFUFZ-UIOOFZCWSA-N 2 2 490.677 3.633 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3ccc4[nH]ccc4c3)CCO2)CC1 ZINC000257322551 570145239 /nfs/dbraw/zinc/14/52/39/570145239.db2.gz WGKLDMJEQPBVOB-HHHXNRCGSA-N 2 2 497.039 3.635 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3ccc4[nH]ccc4c3)CCO2)CC1 ZINC000257322551 570145240 /nfs/dbraw/zinc/14/52/40/570145240.db2.gz WGKLDMJEQPBVOB-HHHXNRCGSA-N 2 2 497.039 3.635 40 0 JHABLP Cc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1 ZINC000257329608 570147326 /nfs/dbraw/zinc/14/73/26/570147326.db2.gz XKSFMGRLVJMSEG-UIOOFZCWSA-N 2 2 486.012 3.691 40 0 JHABLP Cc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1 ZINC000257329608 570147327 /nfs/dbraw/zinc/14/73/27/570147327.db2.gz XKSFMGRLVJMSEG-UIOOFZCWSA-N 2 2 486.012 3.691 40 0 JHABLP CC(C)[C@@H](CO)Nc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328969437 570179812 /nfs/dbraw/zinc/17/98/12/570179812.db2.gz DDYXPDQXOIYHEX-HXUWFJFHSA-N 2 2 467.536 4.273 40 0 JHABLP C[N@@H+]1[C@@H](c2ccccc2)C[C@]2(C)[C@H]1CCC[C@@H]([NH2+]Cc1cccc(C[NH+]3CCOCC3)c1)[C@@H]2O ZINC000257235302 570118727 /nfs/dbraw/zinc/11/87/27/570118727.db2.gz GXGHCGXDHARVRL-SXEGYFPYSA-N 3 2 463.666 3.974 40 0 JHABLP C[N@H+]1[C@@H](c2ccccc2)C[C@]2(C)[C@H]1CCC[C@@H]([NH2+]Cc1cccc(C[NH+]3CCOCC3)c1)[C@@H]2O ZINC000257235302 570118728 /nfs/dbraw/zinc/11/87/28/570118728.db2.gz GXGHCGXDHARVRL-SXEGYFPYSA-N 3 2 463.666 3.974 40 0 JHABLP Cc1ccc(F)cc1C[N@@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257272484 570130446 /nfs/dbraw/zinc/13/04/46/570130446.db2.gz NCORMTODHNICOB-AREMUKBSSA-N 2 2 490.019 3.602 40 0 JHABLP Cc1ccc(F)cc1C[N@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257272484 570130448 /nfs/dbraw/zinc/13/04/48/570130448.db2.gz NCORMTODHNICOB-AREMUKBSSA-N 2 2 490.019 3.602 40 0 JHABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(F)cc1 ZINC000023471912 556073848 /nfs/dbraw/zinc/07/38/48/556073848.db2.gz MLHQSLMHRMUMBB-OAHLLOKOSA-N 2 2 455.368 3.626 40 0 JHABLP Cc1nc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)co1 ZINC000257283503 570133662 /nfs/dbraw/zinc/13/36/62/570133662.db2.gz OYPPFPKJCIORMQ-VWLOTQADSA-N 2 2 475.033 3.770 40 0 JHABLP Cc1nc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)co1 ZINC000257283503 570133664 /nfs/dbraw/zinc/13/36/64/570133664.db2.gz OYPPFPKJCIORMQ-VWLOTQADSA-N 2 2 475.033 3.770 40 0 JHABLP CC(=O)N[C@]12C[N@H+](CC(=O)N(c3ccccc3)c3ccccc3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257297915 570137792 /nfs/dbraw/zinc/13/77/92/570137792.db2.gz RJICUBVNBVSSKL-CRXYYGHGSA-N 2 2 468.601 3.893 40 0 JHABLP CC(=O)N[C@]12C[N@@H+](CC(=O)N(c3ccccc3)c3ccccc3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257297915 570137793 /nfs/dbraw/zinc/13/77/93/570137793.db2.gz RJICUBVNBVSSKL-CRXYYGHGSA-N 2 2 468.601 3.893 40 0 JHABLP Cc1cnn(C)c1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257298939 570138016 /nfs/dbraw/zinc/13/80/16/570138016.db2.gz RNZMTCUNJVWBBK-AREMUKBSSA-N 2 2 488.076 3.516 40 0 JHABLP Cc1cnn(C)c1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257298939 570138017 /nfs/dbraw/zinc/13/80/17/570138017.db2.gz RNZMTCUNJVWBBK-AREMUKBSSA-N 2 2 488.076 3.516 40 0 JHABLP C[NH+](C)CCCNc1nc(NCc2cccs2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328976728 570180300 /nfs/dbraw/zinc/18/03/00/570180300.db2.gz FPQAEHJSKBJLDX-UHFFFAOYSA-N 2 2 451.518 3.923 40 0 JHABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023469504 556073461 /nfs/dbraw/zinc/07/34/61/556073461.db2.gz FFJNLNBLKJYVOY-AWEZNQCLSA-N 2 2 457.796 3.750 40 0 JHABLP COc1ccc(C[N@H+](C)C[C@@]2(O)CC[NH+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)cc1 ZINC000257324598 570145840 /nfs/dbraw/zinc/14/58/40/570145840.db2.gz WPJWWOWPOUTAGQ-NDEPHWFRSA-N 3 2 467.654 3.629 40 0 JHABLP COc1ccc(C[N@@H+](C)C[C@@]2(O)CC[NH+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)cc1 ZINC000257324598 570145841 /nfs/dbraw/zinc/14/58/41/570145841.db2.gz WPJWWOWPOUTAGQ-NDEPHWFRSA-N 3 2 467.654 3.629 40 0 JHABLP COc1ccc(C[NH+](C)C[C@@]2(O)CC[N@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)cc1 ZINC000257324598 570145842 /nfs/dbraw/zinc/14/58/42/570145842.db2.gz WPJWWOWPOUTAGQ-NDEPHWFRSA-N 3 2 467.654 3.629 40 0 JHABLP COc1ccc(C[NH+](C)C[C@@]2(O)CC[N@@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)cc1 ZINC000257324598 570145843 /nfs/dbraw/zinc/14/58/43/570145843.db2.gz WPJWWOWPOUTAGQ-NDEPHWFRSA-N 3 2 467.654 3.629 40 0 JHABLP C[NH+](C)CC(=O)Nc1cc(-c2c[nH]nc2[C@H]2CCCC[N@@H+]2CCOCc2ccccc2)ccn1 ZINC000257332602 570148294 /nfs/dbraw/zinc/14/82/94/570148294.db2.gz XXZJUWLRBKUQNL-HSZRJFAPSA-N 2 2 462.598 3.716 40 0 JHABLP C[NH+](C)CC(=O)Nc1cc(-c2c[nH]nc2[C@H]2CCCC[N@H+]2CCOCc2ccccc2)ccn1 ZINC000257332602 570148296 /nfs/dbraw/zinc/14/82/96/570148296.db2.gz XXZJUWLRBKUQNL-HSZRJFAPSA-N 2 2 462.598 3.716 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257341253 570150738 /nfs/dbraw/zinc/15/07/38/570150738.db2.gz ZJNXILZQPGDMDA-RUZDIDTESA-N 2 2 492.447 3.808 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257341253 570150740 /nfs/dbraw/zinc/15/07/40/570150740.db2.gz ZJNXILZQPGDMDA-RUZDIDTESA-N 2 2 492.447 3.808 40 0 JHABLP Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc2c[nH+]cn2C)C3)no1 ZINC000049171942 524923735 /nfs/dbraw/zinc/92/37/35/524923735.db2.gz GZDNDNKATDOVJS-GOTSBHOMSA-N 2 2 460.582 3.637 40 0 biogenic,in-vitro JHABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)Nc1ccccc1 ZINC000012482865 527124944 /nfs/dbraw/zinc/12/49/44/527124944.db2.gz ZYKNYPUSXKDFMI-GOTSBHOMSA-N 2 2 473.621 3.794 40 0 biogenic,in-vitro JHABLP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+](C)Cc2ccccc2)cc1 ZINC000067870702 569691053 /nfs/dbraw/zinc/69/10/53/569691053.db2.gz PCIPILVDGFNFHI-WRALFONMSA-N 2 2 451.684 3.881 40 0 biogenic,in-vitro JHABLP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C[NH+](C)Cc2ccccc2)cc1 ZINC000067870702 569691054 /nfs/dbraw/zinc/69/10/54/569691054.db2.gz PCIPILVDGFNFHI-WRALFONMSA-N 2 2 451.684 3.881 40 0 biogenic,in-vitro JHABLP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@H+](C)Cc2ccccc2)cc1 ZINC000067870702 569691055 /nfs/dbraw/zinc/69/10/55/569691055.db2.gz PCIPILVDGFNFHI-WRALFONMSA-N 2 2 451.684 3.881 40 0 biogenic,in-vitro JHABLP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@@H+](C)Cc2ccccc2)cc1 ZINC000067870702 569691056 /nfs/dbraw/zinc/69/10/56/569691056.db2.gz PCIPILVDGFNFHI-WRALFONMSA-N 2 2 451.684 3.881 40 0 biogenic,in-vitro JHABLP COc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)c1 ZINC000328963777 570179583 /nfs/dbraw/zinc/17/95/83/570179583.db2.gz BQZULEAOKNMUKY-UHFFFAOYSA-N 2 2 475.515 3.870 40 0 JHABLP CC[NH+](CC)CN1c2ccc(Br)cc2[C@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635326 555544594 /nfs/dbraw/zinc/54/45/94/555544594.db2.gz GVXQCPAKRRRHTN-HSZRJFAPSA-N 2 2 453.384 3.966 40 0 JHABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccccc1Cl ZINC000023469515 556073630 /nfs/dbraw/zinc/07/36/30/556073630.db2.gz FKRZEXLZYYMERF-AWEZNQCLSA-N 2 2 457.796 3.750 40 0 JHABLP Cc1ccc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257265325 570128078 /nfs/dbraw/zinc/12/80/78/570128078.db2.gz LYFHWHGCEHEOHM-DEOSSOPVSA-N 2 2 478.058 3.524 40 0 JHABLP Cc1ccc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257265325 570128079 /nfs/dbraw/zinc/12/80/79/570128079.db2.gz LYFHWHGCEHEOHM-DEOSSOPVSA-N 2 2 478.058 3.524 40 0 JHABLP C[N@H+](CC(=O)N1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12)C1CC[NH+](C)CC1 ZINC000257297955 570137783 /nfs/dbraw/zinc/13/77/83/570137783.db2.gz RJMDTXWJFOQSFZ-HWBMXIPRSA-N 2 2 494.602 3.822 40 0 JHABLP C[N@@H+](CC(=O)N1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12)C1CC[NH+](C)CC1 ZINC000257297955 570137784 /nfs/dbraw/zinc/13/77/84/570137784.db2.gz RJMDTXWJFOQSFZ-HWBMXIPRSA-N 2 2 494.602 3.822 40 0 JHABLP CC(C)(C)c1ccc(C[N@@H+]2CC[C@@H]3[C@H](C2)CCCC[NH+]3CC2CCOCC2)c(OCC(N)=O)c1 ZINC000257332347 570148240 /nfs/dbraw/zinc/14/82/40/570148240.db2.gz XWXMAFFCZQOIGA-WIOPSUGQSA-N 2 2 471.686 3.951 40 0 JHABLP CC(C)(C)c1ccc(C[N@H+]2CC[C@@H]3[C@H](C2)CCCC[NH+]3CC2CCOCC2)c(OCC(N)=O)c1 ZINC000257332347 570148242 /nfs/dbraw/zinc/14/82/42/570148242.db2.gz XWXMAFFCZQOIGA-WIOPSUGQSA-N 2 2 471.686 3.951 40 0 JHABLP CC(C)(C)c1ccc(C[NH+]2CC[C@@H]3[C@H](C2)CCCC[N@@H+]3CC2CCOCC2)c(OCC(N)=O)c1 ZINC000257332347 570148244 /nfs/dbraw/zinc/14/82/44/570148244.db2.gz XWXMAFFCZQOIGA-WIOPSUGQSA-N 2 2 471.686 3.951 40 0 JHABLP CC(C)(C)c1ccc(C[NH+]2CC[C@@H]3[C@H](C2)CCCC[N@H+]3CC2CCOCC2)c(OCC(N)=O)c1 ZINC000257332347 570148245 /nfs/dbraw/zinc/14/82/45/570148245.db2.gz XWXMAFFCZQOIGA-WIOPSUGQSA-N 2 2 471.686 3.951 40 0 JHABLP CCCc1ccc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257203854 570109034 /nfs/dbraw/zinc/10/90/34/570109034.db2.gz ARYGFJIPQUEWCR-AREMUKBSSA-N 2 2 490.044 3.700 40 0 JHABLP CCCc1ccc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257203854 570109035 /nfs/dbraw/zinc/10/90/35/570109035.db2.gz ARYGFJIPQUEWCR-AREMUKBSSA-N 2 2 490.044 3.700 40 0 JHABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCC[NH+]3CCOCC3)cc2)n1 ZINC000257276631 570131595 /nfs/dbraw/zinc/13/15/95/570131595.db2.gz NUODKKWEWCMQSW-DEOSSOPVSA-N 2 2 475.593 3.518 40 0 JHABLP Cc1[nH+]c2cc(NC(=O)C[N@@H+]3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)ccc2n1C ZINC000257307138 570140602 /nfs/dbraw/zinc/14/06/02/570140602.db2.gz SXIYKNINQWSGIL-QURRFSBHSA-N 2 2 459.594 3.565 40 0 JHABLP Cc1[nH+]c2cc(NC(=O)C[N@H+]3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)ccc2n1C ZINC000257307138 570140603 /nfs/dbraw/zinc/14/06/03/570140603.db2.gz SXIYKNINQWSGIL-QURRFSBHSA-N 2 2 459.594 3.565 40 0 JHABLP O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CC[N@H+](Cc2ccccc2)C[C@H](Cc2cnccn2)C1 ZINC000257341605 570150872 /nfs/dbraw/zinc/15/08/72/570150872.db2.gz ZLASQOPCSXQBRB-VWLOTQADSA-N 2 2 466.589 3.538 40 0 JHABLP O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CC[N@@H+](Cc2ccccc2)C[C@H](Cc2cnccn2)C1 ZINC000257341605 570150874 /nfs/dbraw/zinc/15/08/74/570150874.db2.gz ZLASQOPCSXQBRB-VWLOTQADSA-N 2 2 466.589 3.538 40 0 JHABLP C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)[nH+]1 ZINC000328976858 570180315 /nfs/dbraw/zinc/18/03/15/570180315.db2.gz FQOATVRDYVRWKH-UHFFFAOYSA-N 2 2 471.774 3.563 40 0 JHABLP C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccccc2)[nH+]1 ZINC000329026164 570182210 /nfs/dbraw/zinc/18/22/10/570182210.db2.gz PKARKBUHXKZVPR-UHFFFAOYSA-N 2 2 491.352 3.838 40 0 JHABLP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccccc1Cl ZINC000023471968 556073872 /nfs/dbraw/zinc/07/38/72/556073872.db2.gz WBYDZIGOOQCXTQ-UHFFFAOYSA-N 2 2 457.796 3.752 40 0 JHABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CC[NH+](C)C)C[C@@H](c3ccc(F)cc3)N21 ZINC000022927050 555978218 /nfs/dbraw/zinc/97/82/18/555978218.db2.gz UVVITQYCKGVWEF-IODBPXAYSA-N 2 2 464.585 3.803 40 0 biogenic,in-vitro JHABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccccc1Cl ZINC000023469513 556073551 /nfs/dbraw/zinc/07/35/51/556073551.db2.gz FKRZEXLZYYMERF-CQSZACIVSA-N 2 2 457.796 3.750 40 0 JHABLP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023471900 556073881 /nfs/dbraw/zinc/07/38/81/556073881.db2.gz VYLVBXNSEBXQMJ-UHFFFAOYSA-N 2 2 457.796 3.752 40 0 JHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000038831399 569808600 /nfs/dbraw/zinc/80/86/00/569808600.db2.gz PRGRPVBQZMSGBJ-UHFFFAOYSA-N 2 2 486.454 3.810 40 0 JHABLP O=C(c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000409023353 570103739 /nfs/dbraw/zinc/10/37/39/570103739.db2.gz ROZYARXCCXNZTH-UHFFFAOYSA-N 2 2 469.585 3.932 40 0 JHABLP O=C(c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000409023353 570103740 /nfs/dbraw/zinc/10/37/40/570103740.db2.gz ROZYARXCCXNZTH-UHFFFAOYSA-N 2 2 469.585 3.932 40 0 JHABLP COc1ccc(C[N@H+](C)C[C@]2(O)CC[NH+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)cc1 ZINC000257324597 570145803 /nfs/dbraw/zinc/14/58/03/570145803.db2.gz WPJWWOWPOUTAGQ-MUUNZHRXSA-N 3 2 467.654 3.629 40 0 JHABLP COc1ccc(C[N@@H+](C)C[C@]2(O)CC[NH+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)cc1 ZINC000257324597 570145804 /nfs/dbraw/zinc/14/58/04/570145804.db2.gz WPJWWOWPOUTAGQ-MUUNZHRXSA-N 3 2 467.654 3.629 40 0 JHABLP COc1ccc(C[NH+](C)C[C@]2(O)CC[N@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)cc1 ZINC000257324597 570145805 /nfs/dbraw/zinc/14/58/05/570145805.db2.gz WPJWWOWPOUTAGQ-MUUNZHRXSA-N 3 2 467.654 3.629 40 0 JHABLP COc1ccc(C[NH+](C)C[C@]2(O)CC[N@@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)cc1 ZINC000257324597 570145806 /nfs/dbraw/zinc/14/58/06/570145806.db2.gz WPJWWOWPOUTAGQ-MUUNZHRXSA-N 3 2 467.654 3.629 40 0 JHABLP C[NH+](C)CCCNc1nc(Nc2ccc3c(c2)OCO3)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329014024 570181711 /nfs/dbraw/zinc/18/17/11/570181711.db2.gz MTUDDANIRRYPSK-UHFFFAOYSA-N 2 2 475.471 3.722 40 0 JHABLP COc1ccc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3C[NH+]3CCOCC3)c4=O)C2)cc1 ZINC000020503633 524042918 /nfs/dbraw/zinc/04/29/18/524042918.db2.gz SOKRUUNPZIBSHM-UKILVPOCSA-N 2 2 485.628 3.975 40 0 biogenic,in-vitro JHABLP COc1ccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3C[NH+]3CCOCC3)c4=O)C2)cc1 ZINC000020503633 524042921 /nfs/dbraw/zinc/04/29/21/524042921.db2.gz SOKRUUNPZIBSHM-UKILVPOCSA-N 2 2 485.628 3.975 40 0 biogenic,in-vitro JHABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccccc1F ZINC000023471980 556074300 /nfs/dbraw/zinc/07/43/00/556074300.db2.gz JOKHYLATBAUMMR-HNNXBMFYSA-N 2 2 455.368 3.626 40 0 JHABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000038831453 569808605 /nfs/dbraw/zinc/80/86/05/569808605.db2.gz BQFQLVFVGHBESN-UHFFFAOYSA-N 2 2 459.993 3.840 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3cccc4[nH]ccc43)CCO2)CC1 ZINC000257261729 570126937 /nfs/dbraw/zinc/12/69/37/570126937.db2.gz LIOIDSIWYNWKRN-MHZLTWQESA-N 2 2 497.039 3.635 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3cccc4[nH]ccc43)CCO2)CC1 ZINC000257261729 570126938 /nfs/dbraw/zinc/12/69/38/570126938.db2.gz LIOIDSIWYNWKRN-MHZLTWQESA-N 2 2 497.039 3.635 40 0 JHABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3nccs3)C2)ccc1Cl ZINC000257298798 570138091 /nfs/dbraw/zinc/13/80/91/570138091.db2.gz RNHXRKOULFAYKS-XMMPIXPASA-N 2 2 477.074 3.930 40 0 JHABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3nccs3)C2)ccc1Cl ZINC000257298798 570138093 /nfs/dbraw/zinc/13/80/93/570138093.db2.gz RNHXRKOULFAYKS-XMMPIXPASA-N 2 2 477.074 3.930 40 0 JHABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CC[NH+](C)C)C[C@@H](c3ccc(F)c(F)c3)N21 ZINC000020504079 523807404 /nfs/dbraw/zinc/80/74/04/523807404.db2.gz MMEJADACODTISB-FHTWRSQISA-N 2 2 482.575 3.942 40 0 biogenic,in-vitro JHABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccccc1F ZINC000023471978 556074257 /nfs/dbraw/zinc/07/42/57/556074257.db2.gz JOKHYLATBAUMMR-OAHLLOKOSA-N 2 2 455.368 3.626 40 0 JHABLP c1c(CC2([NH2+]Cc3cnc4ccccc4c3)COC2)noc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000067898439 560049931 /nfs/dbraw/zinc/04/99/31/560049931.db2.gz XZYQEWIVOYEIKZ-UHFFFAOYSA-N 2 2 469.589 3.646 40 0 biogenic,in-vitro JHABLP Cc1cc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257316566 570143504 /nfs/dbraw/zinc/14/35/04/570143504.db2.gz VGCDZPNDABGMHS-VWLOTQADSA-N 2 2 492.085 3.832 40 0 JHABLP Cc1cc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257316566 570143506 /nfs/dbraw/zinc/14/35/06/570143506.db2.gz VGCDZPNDABGMHS-VWLOTQADSA-N 2 2 492.085 3.832 40 0 JHABLP Cc1cc(C(=O)N2CC[N@H+](C)[C@@H](c3ccc(OC(C)C)cc3)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257323547 570145470 /nfs/dbraw/zinc/14/54/70/570145470.db2.gz WKUODTUMKKKOFI-XMMPIXPASA-N 2 2 465.642 3.684 40 0 JHABLP Cc1cc(C(=O)N2CC[N@@H+](C)[C@@H](c3ccc(OC(C)C)cc3)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257323547 570145472 /nfs/dbraw/zinc/14/54/72/570145472.db2.gz WKUODTUMKKKOFI-XMMPIXPASA-N 2 2 465.642 3.684 40 0 JHABLP Cc1noc(C)c1Cn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CC[NH+](C)CC1)C2 ZINC000049171813 526538722 /nfs/dbraw/zinc/53/87/22/526538722.db2.gz VJENEKMFSOKCOW-ZEQRLZLVSA-N 2 2 463.626 3.670 40 0 biogenic,in-vitro JHABLP C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223194006 569902928 /nfs/dbraw/zinc/90/29/28/569902928.db2.gz QNQULEMFQHFUFZ-CLJLJLNGSA-N 2 2 490.677 3.633 40 0 JHABLP O=C(c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408872711 570060104 /nfs/dbraw/zinc/06/01/04/570060104.db2.gz ORIQXLOBEIREOD-UHFFFAOYSA-N 2 2 454.618 3.967 40 0 JHABLP CCCc1ccc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257203855 570109047 /nfs/dbraw/zinc/10/90/47/570109047.db2.gz ARYGFJIPQUEWCR-SANMLTNESA-N 2 2 490.044 3.700 40 0 JHABLP CCCc1ccc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257203855 570109048 /nfs/dbraw/zinc/10/90/48/570109048.db2.gz ARYGFJIPQUEWCR-SANMLTNESA-N 2 2 490.044 3.700 40 0 JHABLP Cc1cc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257316565 570143531 /nfs/dbraw/zinc/14/35/31/570143531.db2.gz VGCDZPNDABGMHS-RUZDIDTESA-N 2 2 492.085 3.832 40 0 JHABLP Cc1cc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257316565 570143533 /nfs/dbraw/zinc/14/35/33/570143533.db2.gz VGCDZPNDABGMHS-RUZDIDTESA-N 2 2 492.085 3.832 40 0 JHABLP COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4C4CC[NH+](C)CC4)n3)cn2)cc1 ZINC000049155231 523747640 /nfs/dbraw/zinc/74/76/40/523747640.db2.gz YHHUODYVCLGANO-NRFANRHFSA-N 2 2 462.554 3.624 40 0 biogenic,in-vitro JHABLP COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4C4CC[NH+](C)CC4)n3)cn2)cc1 ZINC000049155231 523747648 /nfs/dbraw/zinc/74/76/48/523747648.db2.gz YHHUODYVCLGANO-NRFANRHFSA-N 2 2 462.554 3.624 40 0 biogenic,in-vitro JHABLP Cc1ccsc1C[N@@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257257818 570125546 /nfs/dbraw/zinc/12/55/46/570125546.db2.gz KRFCVGBGTVFMLM-XMMPIXPASA-N 2 2 478.058 3.524 40 0 JHABLP Cc1ccsc1C[N@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257257818 570125547 /nfs/dbraw/zinc/12/55/47/570125547.db2.gz KRFCVGBGTVFMLM-XMMPIXPASA-N 2 2 478.058 3.524 40 0 JHABLP CC1(C(=O)N2CCOC[C@@H](Cc3ccc4[nH+]ccn4c3)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257296592 570137532 /nfs/dbraw/zinc/13/75/32/570137532.db2.gz RDLRCVVLDDXRNU-VWLOTQADSA-N 2 2 460.622 3.697 40 0 JHABLP C[NH+](C)CC(=O)Nc1cc(-c2c[nH]nc2[C@@H]2CCCC[N@@H+]2CCOCc2ccccc2)ccn1 ZINC000257332603 570148250 /nfs/dbraw/zinc/14/82/50/570148250.db2.gz XXZJUWLRBKUQNL-QHCPKHFHSA-N 2 2 462.598 3.716 40 0 JHABLP C[NH+](C)CC(=O)Nc1cc(-c2c[nH]nc2[C@@H]2CCCC[N@H+]2CCOCc2ccccc2)ccn1 ZINC000257332603 570148252 /nfs/dbraw/zinc/14/82/52/570148252.db2.gz XXZJUWLRBKUQNL-QHCPKHFHSA-N 2 2 462.598 3.716 40 0 JHABLP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022074088 555871103 /nfs/dbraw/zinc/87/11/03/555871103.db2.gz FSMFZZCPHXKTKF-UHFFFAOYSA-N 2 2 467.379 3.988 40 0 JHABLP CC(=O)N1CCC([NH2+][C@H]2C[C@@H](Cc3cc(C[NH+]4CCN(c5ccccc5)CC4)on3)C2(C)C)CC1 ZINC000067890370 560050111 /nfs/dbraw/zinc/05/01/11/560050111.db2.gz XECYRJAAIOAONN-AMGIVPHBSA-N 2 2 479.669 3.555 40 0 biogenic,in-vitro JHABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(OCC[NH+]3CCOCC3)cc2)n1 ZINC000257276632 570131568 /nfs/dbraw/zinc/13/15/68/570131568.db2.gz NUODKKWEWCMQSW-XMMPIXPASA-N 2 2 475.593 3.518 40 0 JHABLP C[NH+](C)CCCNc1nc(Nc2ccccc2I)cc(-c2ccccc2)[nH+]1 ZINC000328980405 570180420 /nfs/dbraw/zinc/18/04/20/570180420.db2.gz GMQIYFGEOTUADO-UHFFFAOYSA-N 2 2 473.362 3.699 40 0 JHABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(F)cc1 ZINC000023471915 556073900 /nfs/dbraw/zinc/07/39/00/556073900.db2.gz MLHQSLMHRMUMBB-HNNXBMFYSA-N 2 2 455.368 3.626 40 0 JHABLP Cc1[nH+]ccn1CCCOc1ccc(C[N@@H+]2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1 ZINC000257253152 570124079 /nfs/dbraw/zinc/12/40/79/570124079.db2.gz JXTVAZLPDUCIGZ-SANMLTNESA-N 2 2 486.012 3.956 40 0 JHABLP Cc1[nH+]ccn1CCCOc1ccc(C[N@@H+]2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 ZINC000257253151 570124187 /nfs/dbraw/zinc/12/41/87/570124187.db2.gz JXTVAZLPDUCIGZ-AREMUKBSSA-N 2 2 486.012 3.956 40 0 JHABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)NCc1cccs1 ZINC000012483068 527125223 /nfs/dbraw/zinc/12/52/23/527125223.db2.gz DGLDPINPLIMNIZ-VXKWHMMOSA-N 2 2 493.677 3.533 40 0 biogenic,in-vitro JHABLP c1[nH]c2ccccc2c1C[NH2+]C1(Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)COC1 ZINC000067898444 560049951 /nfs/dbraw/zinc/04/99/51/560049951.db2.gz FMQLQXOZRLSDMF-UHFFFAOYSA-N 2 2 457.578 3.579 40 0 biogenic,in-vitro JHABLP Cc1ccc(F)cc1C[N@@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257272485 570130498 /nfs/dbraw/zinc/13/04/98/570130498.db2.gz NCORMTODHNICOB-SANMLTNESA-N 2 2 490.019 3.602 40 0 JHABLP Cc1ccc(F)cc1C[N@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257272485 570130499 /nfs/dbraw/zinc/13/04/99/570130499.db2.gz NCORMTODHNICOB-SANMLTNESA-N 2 2 490.019 3.602 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257302456 570139169 /nfs/dbraw/zinc/13/91/69/570139169.db2.gz SCZOVRWQWCCHSO-MHZLTWQESA-N 2 2 497.039 3.635 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257302456 570139171 /nfs/dbraw/zinc/13/91/71/570139171.db2.gz SCZOVRWQWCCHSO-MHZLTWQESA-N 2 2 497.039 3.635 40 0 JHABLP O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CC[N@H+](Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 ZINC000257341604 570150898 /nfs/dbraw/zinc/15/08/98/570150898.db2.gz ZLASQOPCSXQBRB-RUZDIDTESA-N 2 2 466.589 3.538 40 0 JHABLP O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CC[N@@H+](Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 ZINC000257341604 570150899 /nfs/dbraw/zinc/15/08/99/570150899.db2.gz ZLASQOPCSXQBRB-RUZDIDTESA-N 2 2 466.589 3.538 40 0 JHABLP COc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000329024018 570182174 /nfs/dbraw/zinc/18/21/74/570182174.db2.gz OYBXYITVRRPUFM-UHFFFAOYSA-N 2 2 475.515 3.870 40 0 JHABLP COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)CC1 ZINC000034668486 569640554 /nfs/dbraw/zinc/64/05/54/569640554.db2.gz CCIRPCCMFIKEEC-UHFFFAOYSA-N 2 2 484.644 3.975 40 0 JHABLP CC1(C(=O)N2CCOC[C@H](Cc3ccc4[nH+]ccn4c3)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257296591 570137521 /nfs/dbraw/zinc/13/75/21/570137521.db2.gz RDLRCVVLDDXRNU-RUZDIDTESA-N 2 2 460.622 3.697 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257302455 570139234 /nfs/dbraw/zinc/13/92/34/570139234.db2.gz SCZOVRWQWCCHSO-HHHXNRCGSA-N 2 2 497.039 3.635 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257302455 570139236 /nfs/dbraw/zinc/13/92/36/570139236.db2.gz SCZOVRWQWCCHSO-HHHXNRCGSA-N 2 2 497.039 3.635 40 0 JHABLP CC(C)[C@H](CO)Nc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328969434 570179819 /nfs/dbraw/zinc/17/98/19/570179819.db2.gz DDYXPDQXOIYHEX-FQEVSTJZSA-N 2 2 467.536 4.273 40 0 JHABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023469503 556073431 /nfs/dbraw/zinc/07/34/31/556073431.db2.gz FFJNLNBLKJYVOY-CQSZACIVSA-N 2 2 457.796 3.750 40 0 JHABLP O=C(c1ccccc1Cn1cc[nH+]c1)N1CC[N@H+](Cc2ccccc2)C[C@H](Cc2cnccn2)C1 ZINC000257216268 570113100 /nfs/dbraw/zinc/11/31/00/570113100.db2.gz CTUHTMZWQDYKIA-DEOSSOPVSA-N 2 2 466.589 3.538 40 0 JHABLP O=C(c1ccccc1Cn1cc[nH+]c1)N1CC[N@@H+](Cc2ccccc2)C[C@H](Cc2cnccn2)C1 ZINC000257216268 570113101 /nfs/dbraw/zinc/11/31/01/570113101.db2.gz CTUHTMZWQDYKIA-DEOSSOPVSA-N 2 2 466.589 3.538 40 0 JHABLP CCn1ccnc1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257291753 570136088 /nfs/dbraw/zinc/13/60/88/570136088.db2.gz QILRJJKYAXMKSJ-SANMLTNESA-N 2 2 488.076 3.690 40 0 JHABLP CCn1ccnc1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257291753 570136090 /nfs/dbraw/zinc/13/60/90/570136090.db2.gz QILRJJKYAXMKSJ-SANMLTNESA-N 2 2 488.076 3.690 40 0 JHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000038831459 569808525 /nfs/dbraw/zinc/80/85/25/569808525.db2.gz KGHTXLCTCGKERE-UHFFFAOYSA-N 2 2 459.993 3.840 40 0 JHABLP C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223194122 569902914 /nfs/dbraw/zinc/90/29/14/569902914.db2.gz QNQULEMFQHFUFZ-IZZNHLLZSA-N 2 2 490.677 3.633 40 0 JHABLP Cc1cnn(C)c1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257298940 570138041 /nfs/dbraw/zinc/13/80/41/570138041.db2.gz RNZMTCUNJVWBBK-SANMLTNESA-N 2 2 488.076 3.516 40 0 JHABLP Cc1cnn(C)c1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257298940 570138043 /nfs/dbraw/zinc/13/80/43/570138043.db2.gz RNZMTCUNJVWBBK-SANMLTNESA-N 2 2 488.076 3.516 40 0 JHABLP C[N@@H+]1[C@@H](c2ccccc2)C[C@]2(C)[C@H]1CCC[C@@H]([NH2+]Cc1ccc(OCC[NH+]3CCOCC3)cc1)[C@@H]2O ZINC000257326955 570146659 /nfs/dbraw/zinc/14/66/59/570146659.db2.gz WZGCYAKNAAUQAY-PZXNIVHWSA-N 3 2 493.692 3.852 40 0 JHABLP C[N@H+]1[C@@H](c2ccccc2)C[C@]2(C)[C@H]1CCC[C@@H]([NH2+]Cc1ccc(OCC[NH+]3CCOCC3)cc1)[C@@H]2O ZINC000257326955 570146660 /nfs/dbraw/zinc/14/66/60/570146660.db2.gz WZGCYAKNAAUQAY-PZXNIVHWSA-N 3 2 493.692 3.852 40 0 JHABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000224756541 569956218 /nfs/dbraw/zinc/95/62/18/569956218.db2.gz SZRWHXIUISMKHE-UHFFFAOYSA-N 2 2 459.993 3.840 40 0 JHABLP COc1cc(C[NH+]2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCn1cc[nH+]c1 ZINC000257239080 570119899 /nfs/dbraw/zinc/11/98/99/570119899.db2.gz HNWOCGNPOOPGSG-UHFFFAOYSA-N 2 2 455.530 3.516 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257341254 570150698 /nfs/dbraw/zinc/15/06/98/570150698.db2.gz ZJNXILZQPGDMDA-VWLOTQADSA-N 2 2 492.447 3.808 40 0 JHABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257341254 570150699 /nfs/dbraw/zinc/15/06/99/570150699.db2.gz ZJNXILZQPGDMDA-VWLOTQADSA-N 2 2 492.447 3.808 40 0 JHABLP O=C1c2cc(Br)cc(Br)c2OCC1(C[NH+]1CCCC1)C[NH+]1CCCC1 ZINC000028630365 556337830 /nfs/dbraw/zinc/33/78/30/556337830.db2.gz LCUGUZZATMBQCK-UHFFFAOYSA-N 2 2 472.221 3.965 40 0 JHABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000038831393 569808657 /nfs/dbraw/zinc/80/86/57/569808657.db2.gz QGQIMCINZIFBMD-UHFFFAOYSA-N 2 2 486.454 3.810 40 0 JHABLP O=C(c1ccccc1Cn1cc[nH+]c1)N1CC[N@H+](Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 ZINC000257216269 570112970 /nfs/dbraw/zinc/11/29/70/570112970.db2.gz CTUHTMZWQDYKIA-XMMPIXPASA-N 2 2 466.589 3.538 40 0 JHABLP O=C(c1ccccc1Cn1cc[nH+]c1)N1CC[N@@H+](Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 ZINC000257216269 570112971 /nfs/dbraw/zinc/11/29/71/570112971.db2.gz CTUHTMZWQDYKIA-XMMPIXPASA-N 2 2 466.589 3.538 40 0 JHABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3nccs3)C2)ccc1Cl ZINC000257298797 570138048 /nfs/dbraw/zinc/13/80/48/570138048.db2.gz RNHXRKOULFAYKS-DEOSSOPVSA-N 2 2 477.074 3.930 40 0 JHABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3nccs3)C2)ccc1Cl ZINC000257298797 570138050 /nfs/dbraw/zinc/13/80/50/570138050.db2.gz RNHXRKOULFAYKS-DEOSSOPVSA-N 2 2 477.074 3.930 40 0 JHABLP