smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734312 557851510 /nfs/dbraw/zinc/85/15/10/557851510.db2.gz WEDOJNGMJSLZJW-YYWHXJBOSA-N 2 1 418.557 2.697 40 0 HFABMP CCc1ncc(C[N@H+]2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)cn1 ZINC000257333403 559013413 /nfs/dbraw/zinc/01/34/13/559013413.db2.gz YBJMESQPADEKCN-FGZHOGPDSA-N 2 1 409.578 2.828 40 0 HFABMP CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CC[NH+](CC1CCOCC1)CC3 ZINC000096036331 559090027 /nfs/dbraw/zinc/09/00/27/559090027.db2.gz MZMYUVXADVHANU-XUZZJYLKSA-N 2 1 403.611 2.850 40 0 HFABMP COc1cccc(OC[C@H](O)C[N@@H+](C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)c1 ZINC000585274655 559118609 /nfs/dbraw/zinc/11/86/09/559118609.db2.gz ZGVBSAPYIBDNKS-LJQANCHMSA-N 2 1 418.534 2.516 40 0 HFABMP Cc1[nH+]ccn1[C@@H]1CCC[C@@H](NC(=O)c2ccc(OCC[NH+]3CCCC3)cc2)[C@H]1O ZINC000257306440 568806487 /nfs/dbraw/zinc/80/64/87/568806487.db2.gz SUHDTGGOBBAUSP-YPAWHYETSA-N 2 1 412.534 2.551 40 0 HFABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2cccnc2)CC3)C1=O ZINC000096036475 559090243 /nfs/dbraw/zinc/09/02/43/559090243.db2.gz ZMGOZZBRTMFIGH-RUZDIDTESA-N 2 1 419.573 2.813 40 0 HFABMP COc1cc(C[N@@H+](C)C[C@H](O)COc2ccccc2)ccc1OCCC[NH+](C)C ZINC000585272451 559117983 /nfs/dbraw/zinc/11/79/83/559117983.db2.gz LJHGDAXNXRMRBB-FQEVSTJZSA-N 2 1 402.535 2.897 40 0 HFABMP COc1cc(C[NH2+]CCC[NH+](C)C)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000008550657 560755147 /nfs/dbraw/zinc/75/51/47/560755147.db2.gz NUBWPGDUBRHVND-UHFFFAOYSA-N 2 1 410.522 2.600 40 0 HFABMP Cc1[nH+]ccn1[C@@H]1CCC[C@@H](NC(=O)c2cccc(OCC[NH+]3CCCC3)c2)[C@H]1O ZINC000257286987 568800762 /nfs/dbraw/zinc/80/07/62/568800762.db2.gz PNYIVXOBXCAHSV-YPAWHYETSA-N 2 1 412.534 2.551 40 0 HFABMP Cc1cc(C)cc(C[N@@H+]2CC[C@@H](c3ccnc4c(C(=O)NCC[NH+](C)C)ncn43)C2)c1 ZINC000306130319 568892711 /nfs/dbraw/zinc/89/27/11/568892711.db2.gz JCGASMPLPUKMGG-HXUWFJFHSA-N 2 1 420.561 2.627 40 0 HFABMP CC(C)C[C@H]([NH3+])C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019446760 569345498 /nfs/dbraw/zinc/34/54/98/569345498.db2.gz WEDOJNGMJSLZJW-JRGCBEDISA-N 2 1 418.557 2.697 40 0 HFABMP CC(C)C[NH+]1CCC2(CCC[N@@H+](Cc3ccccc3)[C@@H]2CNS(C)(=O)=O)CC1 ZINC000306140684 568902632 /nfs/dbraw/zinc/90/26/32/568902632.db2.gz VAVRLUDYPVNKRL-OAQYLSRUSA-N 2 1 407.624 2.938 40 0 HFABMP CC(C)C[C@H]([NH3+])C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734316 557851477 /nfs/dbraw/zinc/85/14/77/557851477.db2.gz WEDOJNGMJSLZJW-DZFGPLHGSA-N 2 1 418.557 2.697 40 0 HFABMP Cn1cc(C[NH+]2CCC3(C[C@H](CC(=O)N4CC[NH+](C)CC4)c4ccccc43)CC2)cn1 ZINC000096052929 559092738 /nfs/dbraw/zinc/09/27/38/559092738.db2.gz AAHWOTLXAHXFCD-NRFANRHFSA-N 2 1 421.589 2.605 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)C[C@@]12CCC[NH+](Cc1cnn(C)c1)CC2 ZINC000306127338 568890265 /nfs/dbraw/zinc/89/02/65/568890265.db2.gz FWBFXQDPVNBFIE-VWNXMTODSA-N 2 1 409.578 2.613 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@H]1C[NH+](C)C[C@@]12CCC[N@H+](Cc1cnn(C)c1)CC2 ZINC000306127338 568890268 /nfs/dbraw/zinc/89/02/68/568890268.db2.gz FWBFXQDPVNBFIE-VWNXMTODSA-N 2 1 409.578 2.613 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@H]1C[NH+](C)C[C@@]12CCC[N@@H+](Cc1cnn(C)c1)CC2 ZINC000306127338 568890269 /nfs/dbraw/zinc/89/02/69/568890269.db2.gz FWBFXQDPVNBFIE-VWNXMTODSA-N 2 1 409.578 2.613 40 0 HFABMP C[N@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3cccc(F)c3)CC2)C1 ZINC000306129590 568892132 /nfs/dbraw/zinc/89/21/32/568892132.db2.gz IHQJFZLVBUXROI-FQEVSTJZSA-N 2 1 417.550 2.869 40 0 HFABMP O=C1N(CC[NH+]2CCCC2)CCC[C@]12C[N@@H+](Cc1ccncc1)C[C@@H]2c1cccnc1 ZINC000306135880 568897754 /nfs/dbraw/zinc/89/77/54/568897754.db2.gz PDTBQYAQPCHYTA-ILBGXUMGSA-N 2 1 419.573 2.781 40 0 HFABMP O=C1N(CC[NH+]2CCCC2)CCC[C@]12C[N@@H+](Cc1ccncc1)C[C@H]2c1cccnc1 ZINC000306135882 568897613 /nfs/dbraw/zinc/89/76/13/568897613.db2.gz PDTBQYAQPCHYTA-UKILVPOCSA-N 2 1 419.573 2.781 40 0 HFABMP O=c1[nH]c(C2CC[NH+](C[C@H]3CCOC3)CC2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000019372309 558879618 /nfs/dbraw/zinc/87/96/18/558879618.db2.gz GCJNCPRFCORXQJ-LJQANCHMSA-N 2 1 408.546 2.544 40 0 HFABMP CCc1ncc(C[N@H+]2CCC[C@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)cn1 ZINC000257333402 559013442 /nfs/dbraw/zinc/01/34/42/559013442.db2.gz YBJMESQPADEKCN-FCHUYYIVSA-N 2 1 409.578 2.828 40 0 HFABMP CCN1CC[C@@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccc(C)s2)CC3)C1=O ZINC000096036427 559090153 /nfs/dbraw/zinc/09/01/53/559090153.db2.gz NBCHJXNIXORZJC-JOCHJYFZSA-N 2 1 405.608 2.839 40 0 HFABMP O=C1N(CC[NH+]2CCCC2)CCC[C@@]12C[N@@H+](Cc1ccncc1)C[C@H]2c1cccnc1 ZINC000306135883 568897638 /nfs/dbraw/zinc/89/76/38/568897638.db2.gz PDTBQYAQPCHYTA-ZCYQVOJMSA-N 2 1 419.573 2.781 40 0 HFABMP CC(C)[NH+]1CCN(C(=O)c2nc(-c3ccn(CC[NH+](C)C)c3)n3ccccc23)CC1 ZINC000306141507 568902932 /nfs/dbraw/zinc/90/29/32/568902932.db2.gz VYONEGWAQBAKNM-UHFFFAOYSA-N 2 1 408.550 2.531 40 0 HFABMP COc1ccccc1C1(O)C[C@H]2CC[C@@H](C1)[N@@H+]2CC(C)(C)CN1CC[NH+](C)CC1 ZINC000023093261 558534133 /nfs/dbraw/zinc/53/41/33/558534133.db2.gz BHLONGOILDBCEH-VXMMSVGHSA-N 2 1 401.595 2.783 40 0 HFABMP COc1cc(C[N@@H+](C)C[C@@H](O)COc2ccccc2)ccc1OCCC[NH+](C)C ZINC000585272454 559118066 /nfs/dbraw/zinc/11/80/66/559118066.db2.gz LJHGDAXNXRMRBB-HXUWFJFHSA-N 2 1 402.535 2.897 40 0 HFABMP CCN1CC[C@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccc(C)s2)CC3)C1=O ZINC000096036426 559090165 /nfs/dbraw/zinc/09/01/65/559090165.db2.gz NBCHJXNIXORZJC-QFIPXVFZSA-N 2 1 405.608 2.839 40 0 HFABMP C[N@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccccc3F)CC2)C1 ZINC000306124576 568887641 /nfs/dbraw/zinc/88/76/41/568887641.db2.gz BTVLIZHEENSBOG-FQEVSTJZSA-N 2 1 417.550 2.869 40 0 HFABMP O=C1N(CC[NH+]2CCCC2)CCC[C@@]12C[N@@H+](Cc1ccncc1)C[C@@H]2c1cccnc1 ZINC000306135881 568897798 /nfs/dbraw/zinc/89/77/98/568897798.db2.gz PDTBQYAQPCHYTA-NOZRDPDXSA-N 2 1 419.573 2.781 40 0 HFABMP OC[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)C[N@H+]1Cc1cccc(OCC[NH+]2CCCC2)c1 ZINC000585292275 559124687 /nfs/dbraw/zinc/12/46/87/559124687.db2.gz GMMRNOJRLZOEPQ-WXFUMESZSA-N 2 1 414.521 2.622 40 0 HFABMP C[NH+]1CCN(c2ncc3c(n2)[C@@]2(CC[N@H+](Cc4ccccc4Cl)C2)COC3)CC1 ZINC000248093861 568747502 /nfs/dbraw/zinc/74/75/02/568747502.db2.gz CRMCGUZDAVJEPA-JOCHJYFZSA-N 2 1 413.953 2.556 40 0 HFABMP C[NH+]1CCN(c2ncc3c(n2)[C@@]2(CC[N@@H+](Cc4ccccc4Cl)C2)COC3)CC1 ZINC000248093861 568747503 /nfs/dbraw/zinc/74/75/03/568747503.db2.gz CRMCGUZDAVJEPA-JOCHJYFZSA-N 2 1 413.953 2.556 40 0 HFABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4ccccn4)CC2)C[N@@H+](C)C3)cc1 ZINC000306128633 568891399 /nfs/dbraw/zinc/89/13/99/568891399.db2.gz HGNZWFLVEPKSQT-UHFFFAOYSA-N 2 1 404.518 2.785 40 0 HFABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4ccccn4)CC2)C[N@H+](C)C3)cc1 ZINC000306128633 568891401 /nfs/dbraw/zinc/89/14/01/568891401.db2.gz HGNZWFLVEPKSQT-UHFFFAOYSA-N 2 1 404.518 2.785 40 0 HFABMP COc1ccc(C[N@@H+]2CC[C@@H](c3cc(C(=O)N(C)C)[nH]n3)C2)cc1Cn1cc[nH+]c1C ZINC000019707699 569347965 /nfs/dbraw/zinc/34/79/65/569347965.db2.gz UAJLJMPKTXNQHF-GOSISDBHSA-N 2 1 422.533 2.663 40 0 HFABMP COc1ccc(C[N@H+]2CC[C@@H](c3cc(C(=O)N(C)C)[nH]n3)C2)cc1Cn1cc[nH+]c1C ZINC000019707699 569347966 /nfs/dbraw/zinc/34/79/66/569347966.db2.gz UAJLJMPKTXNQHF-GOSISDBHSA-N 2 1 422.533 2.663 40 0 HFABMP CC(C)C[N@H+]1CCC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699919 558966873 /nfs/dbraw/zinc/96/68/73/558966873.db2.gz HSIQWHLNRACZCP-NRFANRHFSA-N 2 1 412.578 2.736 40 0 HFABMP C[NH+]1CCN(c2ncc3c(n2)[C@]2(CC[N@H+](Cc4ccccc4Cl)C2)COC3)CC1 ZINC000248093865 568747497 /nfs/dbraw/zinc/74/74/97/568747497.db2.gz CRMCGUZDAVJEPA-QFIPXVFZSA-N 2 1 413.953 2.556 40 0 HFABMP C[NH+]1CCN(c2ncc3c(n2)[C@]2(CC[N@@H+](Cc4ccccc4Cl)C2)COC3)CC1 ZINC000248093865 568747498 /nfs/dbraw/zinc/74/74/98/568747498.db2.gz CRMCGUZDAVJEPA-QFIPXVFZSA-N 2 1 413.953 2.556 40 0 HFABMP C[N@@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccsc3)CC2)C1 ZINC000306127246 568890096 /nfs/dbraw/zinc/89/00/96/568890096.db2.gz FTAANNXCOPCTMZ-SFHVURJKSA-N 2 1 405.589 2.791 40 0 HFABMP C[N@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccsc3)CC2)C1 ZINC000306127246 568890098 /nfs/dbraw/zinc/89/00/98/568890098.db2.gz FTAANNXCOPCTMZ-SFHVURJKSA-N 2 1 405.589 2.791 40 0 HFABMP C[NH+]1CCC([NH2+]C[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)CC1 ZINC000077262593 291220691 /nfs/dbraw/zinc/22/06/91/291220691.db2.gz CYXPDXQFBYVEES-JAXLGGSGSA-N 2 1 403.498 2.616 40 0 biogenic,in-vitro HFABMP COC[C@H](C)NC(=O)C[NH+]1CCC(c2cc(Nc3ccc(F)cn3)cc(C)[nH+]2)CC1 ZINC000257213063 568780031 /nfs/dbraw/zinc/78/00/31/568780031.db2.gz CGBDCSXWZUTLDU-INIZCTEOSA-N 2 1 415.513 2.998 40 0 HFABMP NC(=O)[C@]1(c2ccccn2)CCC[N@@H+](Cc2ccccc2OCC[NH+]2CCCC2)C1 ZINC000257332915 568814022 /nfs/dbraw/zinc/81/40/22/568814022.db2.gz XZIFRPGFYUOJQE-XMMPIXPASA-N 2 1 408.546 2.575 40 0 HFABMP C[N@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccccc3F)CC2)C1 ZINC000306124577 568887666 /nfs/dbraw/zinc/88/76/66/568887666.db2.gz BTVLIZHEENSBOG-HXUWFJFHSA-N 2 1 417.550 2.869 40 0 HFABMP CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCOCC2)c1 ZINC000012601836 291226486 /nfs/dbraw/zinc/22/64/86/291226486.db2.gz POZQLLWBYIXIPJ-JENIJYKNSA-N 2 1 404.580 2.573 40 0 biogenic,in-vitro HFABMP CCN1CC[C@@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccc(F)cc2)CC3)C1=O ZINC000096036429 559090140 /nfs/dbraw/zinc/09/01/40/559090140.db2.gz UGNFYXQAGZQELH-HSZRJFAPSA-N 2 1 403.542 2.609 40 0 HFABMP Cn1cc(C[NH+]2CCC3(C[C@@H](CC(=O)N4CC[NH+](C)CC4)c4ccccc43)CC2)cn1 ZINC000096052930 559092775 /nfs/dbraw/zinc/09/27/75/559092775.db2.gz AAHWOTLXAHXFCD-OAQYLSRUSA-N 2 1 421.589 2.605 40 0 HFABMP CCN1CC[C@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccc(F)cc2)CC3)C1=O ZINC000096036428 559090144 /nfs/dbraw/zinc/09/01/44/559090144.db2.gz UGNFYXQAGZQELH-QHCPKHFHSA-N 2 1 403.542 2.609 40 0 HFABMP CC(C)C[NH+]1CCC2(CCC[N@@H+](Cc3ccccc3)[C@H]2CNS(C)(=O)=O)CC1 ZINC000306140683 568902497 /nfs/dbraw/zinc/90/24/97/568902497.db2.gz VAVRLUDYPVNKRL-NRFANRHFSA-N 2 1 407.624 2.938 40 0 HFABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccccn2)CC3)C1=O ZINC000096036472 559090260 /nfs/dbraw/zinc/09/02/60/559090260.db2.gz YDQKZLGVXNBDOL-VWLOTQADSA-N 2 1 419.573 2.813 40 0 HFABMP Cc1cccc(OC[C@@]2(O)COCC[N@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)c1 ZINC000585274142 559118496 /nfs/dbraw/zinc/11/84/96/559118496.db2.gz WRQBRALASULZHW-DEOSSOPVSA-N 2 1 414.546 2.578 40 0 HFABMP Cc1[nH+]ccn1[C@@H]1CCC[C@@H](NC(=O)C2(Cc3ccccc3)CC[NH+](C)CC2)[C@H]1O ZINC000257310737 568807489 /nfs/dbraw/zinc/80/74/89/568807489.db2.gz UGHLPCUGVVTFOQ-YPAWHYETSA-N 2 1 410.562 2.717 40 0 HFABMP COc1ccc2c(c1)c([C@@H](O)C[NH+]1CCC(O)(Cn3cc[nH+]c3C)CC1)c(C)n2C ZINC000012143550 558335408 /nfs/dbraw/zinc/33/54/08/558335408.db2.gz OATYPWHXDRKOAG-NRFANRHFSA-N 2 1 412.534 2.561 40 0 HFABMP Cc1[nH+]ccn1[C@@H]1CCCC[C@@H](N(C)C(=O)c2cccc(OCC[NH+](C)C)c2)[C@H]1O ZINC000257225695 568783556 /nfs/dbraw/zinc/78/35/56/568783556.db2.gz FHJDOQHQGSQAGP-YPAWHYETSA-N 2 1 414.550 2.749 40 0 HFABMP Cc1[nH+]ccn1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257258935 568792397 /nfs/dbraw/zinc/79/23/97/568792397.db2.gz KWDXEHMRQHHSHH-FIXSFTCYSA-N 2 1 410.562 2.645 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)C[C@]12CCC[NH+](Cc1cnn(C)c1)CC2 ZINC000306127336 568890322 /nfs/dbraw/zinc/89/03/22/568890322.db2.gz FWBFXQDPVNBFIE-LADGPHEKSA-N 2 1 409.578 2.613 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[NH+](C)C[C@]12CCC[N@H+](Cc1cnn(C)c1)CC2 ZINC000306127336 568890324 /nfs/dbraw/zinc/89/03/24/568890324.db2.gz FWBFXQDPVNBFIE-LADGPHEKSA-N 2 1 409.578 2.613 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[NH+](C)C[C@]12CCC[N@@H+](Cc1cnn(C)c1)CC2 ZINC000306127336 568890326 /nfs/dbraw/zinc/89/03/26/568890326.db2.gz FWBFXQDPVNBFIE-LADGPHEKSA-N 2 1 409.578 2.613 40 0 HFABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2cccnc2)CC3)C1=O ZINC000096036474 559090328 /nfs/dbraw/zinc/09/03/28/559090328.db2.gz ZMGOZZBRTMFIGH-VWLOTQADSA-N 2 1 419.573 2.813 40 0 HFABMP COc1cccc(OC[C@@H](O)C[N@@H+](C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)c1 ZINC000585274654 559118700 /nfs/dbraw/zinc/11/87/00/559118700.db2.gz ZGVBSAPYIBDNKS-IBGZPJMESA-N 2 1 418.534 2.516 40 0 HFABMP C[N@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccc(F)cc3)CC2)C1 ZINC000306123067 568886348 /nfs/dbraw/zinc/88/63/48/568886348.db2.gz ADUREHQGFKRQPF-FQEVSTJZSA-N 2 1 417.550 2.869 40 0 HFABMP C[N@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3cccc(F)c3)CC2)C1 ZINC000306129591 568892081 /nfs/dbraw/zinc/89/20/81/568892081.db2.gz IHQJFZLVBUXROI-HXUWFJFHSA-N 2 1 417.550 2.869 40 0 HFABMP C[NH+]1CCN(Cc2nc(C3(O)CC[NH+](C4CCC(F)(F)CC4)CC3)cs2)CC1 ZINC000225424990 291220732 /nfs/dbraw/zinc/22/07/32/291220732.db2.gz GQISAKMIHTXPCC-UHFFFAOYSA-N 2 1 414.566 2.752 40 0 biogenic,in-vitro HFABMP Cc1cccc(OC[C@]2(O)COCC[N@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)c1 ZINC000585274143 559118475 /nfs/dbraw/zinc/11/84/75/559118475.db2.gz WRQBRALASULZHW-XMMPIXPASA-N 2 1 414.546 2.578 40 0 HFABMP COc1ccc(NC(=O)[C@@H]2C[C@H](C3CC[NH+](C[C@@H]4CCOC4)CC3)[N@@H+](C)C2)cc1 ZINC000019587636 560874330 /nfs/dbraw/zinc/87/43/30/560874330.db2.gz VBCXBFNDMSFDDS-LRXVAGHRSA-N 2 1 401.551 2.703 40 0 HFABMP COc1ccc(NC(=O)[C@@H]2C[C@H](C3CC[NH+](C[C@H]4CCOC4)CC3)[N@@H+](C)C2)cc1 ZINC000248153638 569316563 /nfs/dbraw/zinc/31/65/63/569316563.db2.gz VBCXBFNDMSFDDS-SFGWALBWSA-N 2 1 401.551 2.703 40 0 HFABMP COC[C@H]1CCCN1Cc1nc(C2(O)CC[NH+](Cc3ccccn3)CC2)cs1 ZINC000225423161 291222337 /nfs/dbraw/zinc/22/23/37/291222337.db2.gz WCJOGDFYOSJTJY-GOSISDBHSA-N 2 1 402.564 2.633 40 0 biogenic,in-vitro HFABMP Cc1[nH+]ccn1[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccc(OCC[NH+](C)C)cc2)[C@H]1O ZINC000257263246 568793720 /nfs/dbraw/zinc/79/37/20/568793720.db2.gz LPAAKKYIPNAGEI-YPAWHYETSA-N 2 1 414.550 2.749 40 0 HFABMP NC(=O)[C@@]1(c2ccccn2)CCC[N@@H+](Cc2ccccc2OCC[NH+]2CCCC2)C1 ZINC000257332914 568814025 /nfs/dbraw/zinc/81/40/25/568814025.db2.gz XZIFRPGFYUOJQE-DEOSSOPVSA-N 2 1 408.546 2.575 40 0 HFABMP C[C@H]1CCCC[NH+]1C[C@H](O)COc1ccc(OC[C@H](O)C[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000004754602 557593115 /nfs/dbraw/zinc/59/31/15/557593115.db2.gz SUXCVKYOWFEMAD-MYGLTJDJSA-N 2 1 420.594 2.915 40 0 HFABMP C[C@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(OC[C@@H](O)C[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000004754602 557593117 /nfs/dbraw/zinc/59/31/17/557593117.db2.gz SUXCVKYOWFEMAD-MYGLTJDJSA-N 2 1 420.594 2.915 40 0 HFABMP C[C@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(OC[C@@H](O)C[N@H+]2CCCC[C@@H]2C)cc1 ZINC000004754602 557593118 /nfs/dbraw/zinc/59/31/18/557593118.db2.gz SUXCVKYOWFEMAD-MYGLTJDJSA-N 2 1 420.594 2.915 40 0 HFABMP Cc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2C[C@H](c3ccccc3)[C@@H](O)[C@H]2CO)c1 ZINC000585291608 559123862 /nfs/dbraw/zinc/12/38/62/559123862.db2.gz ASLSYNKACAZHRO-UBFVSLLYSA-N 2 1 421.541 2.982 40 0 HFABMP Cc1[nH+]ccn1CCCOc1cccc(C[N@H+]2C[C@H](c3ccccc3)[C@@H](O)[C@H]2CO)c1 ZINC000585291608 559123864 /nfs/dbraw/zinc/12/38/64/559123864.db2.gz ASLSYNKACAZHRO-UBFVSLLYSA-N 2 1 421.541 2.982 40 0 HFABMP O=C1NCC[C@@]12C[N@H+](Cc1cccnc1)CC21CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000096036342 559090053 /nfs/dbraw/zinc/09/00/53/559090053.db2.gz SEFMEJIIWYCRFQ-XMMPIXPASA-N 2 1 408.521 2.825 40 0 HFABMP C[N@@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccsc3)CC2)C1 ZINC000306127245 568889941 /nfs/dbraw/zinc/88/99/41/568889941.db2.gz FTAANNXCOPCTMZ-GOSISDBHSA-N 2 1 405.589 2.791 40 0 HFABMP C[N@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccsc3)CC2)C1 ZINC000306127245 568889943 /nfs/dbraw/zinc/88/99/43/568889943.db2.gz FTAANNXCOPCTMZ-GOSISDBHSA-N 2 1 405.589 2.791 40 0 HFABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](CC3CC3)CC1)CC[N@H+](Cc1ccccc1)C2 ZINC000306136323 568898153 /nfs/dbraw/zinc/89/81/53/568898153.db2.gz PQAQTXLHELGQKC-UHFFFAOYSA-N 2 1 404.558 2.850 40 0 HFABMP Cc1cc(C)cc(C[N@@H+]2CC[C@H](c3ccnc4c(C(=O)NCC[NH+](C)C)ncn43)C2)c1 ZINC000306130318 568892794 /nfs/dbraw/zinc/89/27/94/568892794.db2.gz JCGASMPLPUKMGG-FQEVSTJZSA-N 2 1 420.561 2.627 40 0 HFABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4cccnc4)CC2)C[N@@H+](C)C3)cc1 ZINC000306137837 568899561 /nfs/dbraw/zinc/89/95/61/568899561.db2.gz RHTJXBADBTWBJN-UHFFFAOYSA-N 2 1 404.518 2.785 40 0 HFABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4cccnc4)CC2)C[N@H+](C)C3)cc1 ZINC000306137837 568899562 /nfs/dbraw/zinc/89/95/62/568899562.db2.gz RHTJXBADBTWBJN-UHFFFAOYSA-N 2 1 404.518 2.785 40 0 HFABMP C[N@@H+]1Cc2nnc(-c3ccco3)n2C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000306139925 568901896 /nfs/dbraw/zinc/90/18/96/568901896.db2.gz UEEBJBLMWRVEDJ-UHFFFAOYSA-N 2 1 407.474 2.704 40 0 HFABMP C[N@H+]1Cc2nnc(-c3ccco3)n2C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000306139925 568901898 /nfs/dbraw/zinc/90/18/98/568901898.db2.gz UEEBJBLMWRVEDJ-UHFFFAOYSA-N 2 1 407.474 2.704 40 0 HFABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](C3CCC3)CC1)CC[N@H+](Cc1ccccc1)C2 ZINC000306143024 568904733 /nfs/dbraw/zinc/90/47/33/568904733.db2.gz XRCLACAKTPJENS-UHFFFAOYSA-N 2 1 404.558 2.992 40 0 HFABMP COc1ccc2c(c1)c([C@H](O)C[NH+]1CCC(O)(Cn3cc[nH+]c3C)CC1)c(C)n2C ZINC000012143551 558335394 /nfs/dbraw/zinc/33/53/94/558335394.db2.gz OATYPWHXDRKOAG-OAQYLSRUSA-N 2 1 412.534 2.561 40 0 HFABMP COc1ccc(OC[C@H](O)C[N@@H+](C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)cc1 ZINC000585273610 559117578 /nfs/dbraw/zinc/11/75/78/559117578.db2.gz QXIRJSYUEHMJQP-LJQANCHMSA-N 2 1 418.534 2.516 40 0 HFABMP COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CC[NH+](C[C@H]4CCOC4)CC3)[N@@H+](C)C2)cc1 ZINC000248153632 569316579 /nfs/dbraw/zinc/31/65/79/569316579.db2.gz VBCXBFNDMSFDDS-JUXOCIIHSA-N 2 1 401.551 2.703 40 0 HFABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccccn2)CC3)C1=O ZINC000096036473 559090316 /nfs/dbraw/zinc/09/03/16/559090316.db2.gz YDQKZLGVXNBDOL-RUZDIDTESA-N 2 1 419.573 2.813 40 0 HFABMP C[C@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(OC[C@H](O)C[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000101247049 559144214 /nfs/dbraw/zinc/14/42/14/559144214.db2.gz SUXCVKYOWFEMAD-FNAHDJPLSA-N 2 1 420.594 2.915 40 0 HFABMP O=C(c1ccccc1C[NH+]1CCCCC1)N1C[C@H](O)[C@@H]([N@H+]2CCc3ccccc3C2)C1 ZINC000585261877 559109522 /nfs/dbraw/zinc/10/95/22/559109522.db2.gz HLNTWOWMCCMDBT-DQEYMECFSA-N 2 1 419.569 2.916 40 0 HFABMP O[C@H]1C[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@@H]1N1CCC(F)(F)CC1 ZINC000257302438 559286077 /nfs/dbraw/zinc/28/60/77/559286077.db2.gz SCYNPADUEUMVGX-VXKWHMMOSA-N 2 1 423.548 2.828 40 0 HFABMP O[C@H]1CN(Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@@H]1[NH+]1CCC(F)(F)CC1 ZINC000257302438 559286079 /nfs/dbraw/zinc/28/60/79/559286079.db2.gz SCYNPADUEUMVGX-VXKWHMMOSA-N 2 1 423.548 2.828 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)C[C@@]12CCC[NH+](Cc1cnn(C)c1)CC2 ZINC000306127337 568890175 /nfs/dbraw/zinc/89/01/75/568890175.db2.gz FWBFXQDPVNBFIE-UPVQGACJSA-N 2 1 409.578 2.613 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[NH+](C)C[C@@]12CCC[N@H+](Cc1cnn(C)c1)CC2 ZINC000306127337 568890177 /nfs/dbraw/zinc/89/01/77/568890177.db2.gz FWBFXQDPVNBFIE-UPVQGACJSA-N 2 1 409.578 2.613 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[NH+](C)C[C@@]12CCC[N@@H+](Cc1cnn(C)c1)CC2 ZINC000306127337 568890178 /nfs/dbraw/zinc/89/01/78/568890178.db2.gz FWBFXQDPVNBFIE-UPVQGACJSA-N 2 1 409.578 2.613 40 0 HFABMP Cc1ccc(OC[C@]2(O)COCC[N@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)cc1 ZINC000585273772 559118534 /nfs/dbraw/zinc/11/85/34/559118534.db2.gz UJJKMDZSGPPEAS-XMMPIXPASA-N 2 1 414.546 2.578 40 0 HFABMP CCc1ncc(C[N@H+]2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cn1 ZINC000019523404 558904704 /nfs/dbraw/zinc/90/47/04/558904704.db2.gz YBJMESQPADEKCN-VXKWHMMOSA-N 2 1 409.578 2.828 40 0 HFABMP CC(C)C[N@H+]1CCC[C@@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699918 558966726 /nfs/dbraw/zinc/96/67/26/558966726.db2.gz HSIQWHLNRACZCP-OAQYLSRUSA-N 2 1 412.578 2.736 40 0 HFABMP O=c1[nH]c(C2CC[NH+](C[C@@H]3CCOC3)CC2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000019372306 558879576 /nfs/dbraw/zinc/87/95/76/558879576.db2.gz GCJNCPRFCORXQJ-IBGZPJMESA-N 2 1 408.546 2.544 40 0 HFABMP COc1ccc(C[N@@H+]2CC[C@H](c3cc(C(=O)N(C)C)[nH]n3)C2)cc1Cn1cc[nH+]c1C ZINC000019707700 569348011 /nfs/dbraw/zinc/34/80/11/569348011.db2.gz UAJLJMPKTXNQHF-SFHVURJKSA-N 2 1 422.533 2.663 40 0 HFABMP COc1ccc(C[N@H+]2CC[C@H](c3cc(C(=O)N(C)C)[nH]n3)C2)cc1Cn1cc[nH+]c1C ZINC000019707700 569348012 /nfs/dbraw/zinc/34/80/12/569348012.db2.gz UAJLJMPKTXNQHF-SFHVURJKSA-N 2 1 422.533 2.663 40 0 HFABMP CCc1ncc(C[N@H+]2CCC[C@@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cn1 ZINC000019523403 558904759 /nfs/dbraw/zinc/90/47/59/558904759.db2.gz YBJMESQPADEKCN-YADHBBJMSA-N 2 1 409.578 2.828 40 0 HFABMP CCc1[nH+]ccn1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257255475 568791735 /nfs/dbraw/zinc/79/17/35/568791735.db2.gz KHPXTIMMCQPISC-HWBMXIPRSA-N 2 1 424.589 2.899 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)C[C@]12CCC[NH+](Cc1cnn(C)c1)CC2 ZINC000306127335 568890370 /nfs/dbraw/zinc/89/03/70/568890370.db2.gz FWBFXQDPVNBFIE-ISKFKSNPSA-N 2 1 409.578 2.613 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@H]1C[NH+](C)C[C@]12CCC[N@H+](Cc1cnn(C)c1)CC2 ZINC000306127335 568890372 /nfs/dbraw/zinc/89/03/72/568890372.db2.gz FWBFXQDPVNBFIE-ISKFKSNPSA-N 2 1 409.578 2.613 40 0 HFABMP CN(Cc1ccccc1)C(=O)[C@H]1C[NH+](C)C[C@]12CCC[N@@H+](Cc1cnn(C)c1)CC2 ZINC000306127335 568890373 /nfs/dbraw/zinc/89/03/73/568890373.db2.gz FWBFXQDPVNBFIE-ISKFKSNPSA-N 2 1 409.578 2.613 40 0 HFABMP COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CC[NH+](C[C@@H]4CCOC4)CC3)[N@@H+](C)C2)cc1 ZINC000019587632 569345794 /nfs/dbraw/zinc/34/57/94/569345794.db2.gz VBCXBFNDMSFDDS-KPLVRAHFSA-N 2 1 401.551 2.703 40 0 HFABMP COc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)cc1 ZINC000585273603 559117507 /nfs/dbraw/zinc/11/75/07/559117507.db2.gz QXIRJSYUEHMJQP-IBGZPJMESA-N 2 1 418.534 2.516 40 0 HFABMP Cc1ccc(OC[C@@]2(O)COCC[N@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)cc1 ZINC000585273765 559118528 /nfs/dbraw/zinc/11/85/28/559118528.db2.gz UJJKMDZSGPPEAS-DEOSSOPVSA-N 2 1 414.546 2.578 40 0 HFABMP COC[C@@H](C)NC(=O)C[NH+]1CCC(c2cc(Nc3ccc(F)cn3)cc(C)[nH+]2)CC1 ZINC000257213064 568779999 /nfs/dbraw/zinc/77/99/99/568779999.db2.gz CGBDCSXWZUTLDU-MRXNPFEDSA-N 2 1 415.513 2.998 40 0 HFABMP CC(C)C[C@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019446756 569345444 /nfs/dbraw/zinc/34/54/44/569345444.db2.gz WEDOJNGMJSLZJW-QMMLZNLJSA-N 2 1 418.557 2.697 40 0 HFABMP C[NH+]1CCC(NC(=O)[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2C(=O)c2ccc(F)cc2)CC1 ZINC000019588182 558940102 /nfs/dbraw/zinc/94/01/02/558940102.db2.gz KIBNHIFLHIRUAT-DHIUTWEWSA-N 2 1 423.532 2.967 40 0 HFABMP O=C1NCC[C@]12C[N@H+](Cc1cccnc1)CC21CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000096036343 559089951 /nfs/dbraw/zinc/08/99/51/559089951.db2.gz SEFMEJIIWYCRFQ-DEOSSOPVSA-N 2 1 408.521 2.825 40 0 HFABMP CC(C)CC[N@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC[NH+](C)C)[C@H]2CC1 ZINC000096145922 559097636 /nfs/dbraw/zinc/09/76/36/559097636.db2.gz IDSXTAHHBUIVFY-OALUTQOASA-N 2 1 409.596 2.510 40 0 HFABMP Cc1[nH+]ccn1[C@@H]1CC[C@@H](N(C)C(=O)c2cccc(OCC[NH+]3CCCC3)c2)[C@H]1O ZINC000257314859 568808691 /nfs/dbraw/zinc/80/86/91/568808691.db2.gz UYVAIROIQVURQS-YPAWHYETSA-N 2 1 412.534 2.503 40 0 HFABMP C[N@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccc(F)cc3)CC2)C1 ZINC000306123068 568886306 /nfs/dbraw/zinc/88/63/06/568886306.db2.gz ADUREHQGFKRQPF-HXUWFJFHSA-N 2 1 417.550 2.869 40 0 HFABMP