smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1cc(C(=O)Nc2ccc(CC[NH3+])cc2)ccc1C(=O)Nc1ccc(CC[NH3+])cc1 ZINC000001724329 557283006 /nfs/dbraw/zinc/28/30/06/557283006.db2.gz GQPSFGQWDQBSMK-UHFFFAOYSA-N 2 0 417.513 2.776 40 0 HFABRP 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 557851506 /nfs/dbraw/zinc/85/15/06/557851506.db2.gz WEDOJNGMJSLZJW-YYWHXJBOSA-N 2 0 418.557 2.697 40 0 HFABRP CCc1ncc(C[N@@H+]2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)cn1 ZINC000257333403 559013412 /nfs/dbraw/zinc/01/34/12/559013412.db2.gz YBJMESQPADEKCN-FGZHOGPDSA-N 2 0 409.578 2.828 40 0 HFABRP CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CC[NH+](CC1CCOCC1)CC3 ZINC000096036331 559090025 /nfs/dbraw/zinc/09/00/25/559090025.db2.gz MZMYUVXADVHANU-XUZZJYLKSA-N 2 0 403.611 2.850 40 0 HFABRP COc1cccc(OC[C@H](O)C[N@H+](C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)c1 ZINC000585274655 559118608 /nfs/dbraw/zinc/11/86/08/559118608.db2.gz ZGVBSAPYIBDNKS-LJQANCHMSA-N 2 0 418.534 2.516 40 0 HFABRP CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2cccnc2)CC3)C1=O ZINC000096036475 559090240 /nfs/dbraw/zinc/09/02/40/559090240.db2.gz ZMGOZZBRTMFIGH-RUZDIDTESA-N 2 0 419.573 2.813 40 0 HFABRP COc1cc(C[N@H+](C)C[C@H](O)COc2ccccc2)ccc1OCCC[NH+](C)C ZINC000585272451 559117981 /nfs/dbraw/zinc/11/79/81/559117981.db2.gz LJHGDAXNXRMRBB-FQEVSTJZSA-N 2 0 402.535 2.897 40 0 HFABRP C[NH+](C)CCCNc1nc(NCc2cccc(Br)c2)cc(C2CC2)[nH+]1 ZINC000329021770 568973081 /nfs/dbraw/zinc/97/30/81/568973081.db2.gz OJFOGNUJKWMLMJ-UHFFFAOYSA-N 2 0 404.356 2.936 40 0 HFABRP O[C@H](C[NH2+]CCCCCC[NH2+]C[C@H](O)COc1ccccc1)COc1ccccc1 ZINC000004602721 557571618 /nfs/dbraw/zinc/57/16/18/557571618.db2.gz FIPZVOUXZUPEHP-SZPZYZBQSA-N 2 0 416.562 2.606 40 0 HFABRP Cc1cc(C)cc(C[N@H+]2CC[C@@H](c3ccnc4c(C(=O)NCC[NH+](C)C)ncn43)C2)c1 ZINC000306130319 568892709 /nfs/dbraw/zinc/89/27/09/568892709.db2.gz JCGASMPLPUKMGG-HXUWFJFHSA-N 2 0 420.561 2.627 40 0 HFABRP Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218227129 568928402 /nfs/dbraw/zinc/92/84/02/568928402.db2.gz ONIUQALVLXKTAU-IAGOWNOFSA-N 2 0 409.349 2.601 40 0 HFABRP 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 569345497 /nfs/dbraw/zinc/34/54/97/569345497.db2.gz WEDOJNGMJSLZJW-JRGCBEDISA-N 2 0 418.557 2.697 40 0 HFABRP CC[NH+](CC)CC(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1 ZINC000072390499 558970593 /nfs/dbraw/zinc/97/05/93/558970593.db2.gz XMNOINPFRZMXSL-UHFFFAOYSA-N 2 0 401.530 2.649 40 0 HFABRP CC(C)C[NH+]1CCC2(CCC[N@H+](Cc3ccccc3)[C@@H]2CNS(C)(=O)=O)CC1 ZINC000306140684 568902631 /nfs/dbraw/zinc/90/26/31/568902631.db2.gz VAVRLUDYPVNKRL-OAQYLSRUSA-N 2 0 407.624 2.938 40 0 HFABRP 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 557851474 /nfs/dbraw/zinc/85/14/74/557851474.db2.gz WEDOJNGMJSLZJW-DZFGPLHGSA-N 2 0 418.557 2.697 40 0 HFABRP CN(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)C[C@@]12CCC[NH+](Cc1cnn(C)c1)CC2 ZINC000306127338 568890264 /nfs/dbraw/zinc/89/02/64/568890264.db2.gz FWBFXQDPVNBFIE-VWNXMTODSA-N 2 0 409.578 2.613 40 0 HFABRP C[N@@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3cccc(F)c3)CC2)C1 ZINC000306129590 568892131 /nfs/dbraw/zinc/89/21/31/568892131.db2.gz IHQJFZLVBUXROI-FQEVSTJZSA-N 2 0 417.550 2.869 40 0 HFABRP CC[NH+](CC)C[C@H]1CC2(CC[NH+](Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)O1 ZINC000306129522 568892136 /nfs/dbraw/zinc/89/21/36/568892136.db2.gz IGBOPPWSBRMFNH-OAQYLSRUSA-N 2 0 412.578 2.950 40 0 HFABRP O=C1N(CC[NH+]2CCCC2)CCC[C@]12C[N@H+](Cc1ccncc1)C[C@@H]2c1cccnc1 ZINC000306135880 568897752 /nfs/dbraw/zinc/89/77/52/568897752.db2.gz PDTBQYAQPCHYTA-ILBGXUMGSA-N 2 0 419.573 2.781 40 0 HFABRP Cc1cc(=O)n2c(n1)NC(=[NH+]CC[NH+]1CCCCC1)N[C@@H]2c1ccc(Cl)cc1 ZINC000009289354 560757815 /nfs/dbraw/zinc/75/78/15/560757815.db2.gz ZQBMZTDFXPCXMT-SFHVURJKSA-N 2 0 400.914 2.609 40 0 HFABRP C[NH+]1CCC(C(=O)NC[C@@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCCC3)CC2)CC1 ZINC000257314746 568808779 /nfs/dbraw/zinc/80/87/79/568808779.db2.gz UYGZFKPCLOGAJR-LSQMVHIFSA-N 2 0 413.606 2.782 40 0 HFABRP O=C1N(CC[NH+]2CCCC2)CCC[C@]12C[N@H+](Cc1ccncc1)C[C@H]2c1cccnc1 ZINC000306135882 568897610 /nfs/dbraw/zinc/89/76/10/568897610.db2.gz PDTBQYAQPCHYTA-UKILVPOCSA-N 2 0 419.573 2.781 40 0 HFABRP O=c1[nH]c(C2CC[NH+](C[C@H]3CCOC3)CC2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000019372309 558879616 /nfs/dbraw/zinc/87/96/16/558879616.db2.gz GCJNCPRFCORXQJ-LJQANCHMSA-N 2 0 408.546 2.544 40 0 HFABRP CCc1ncc(C[N@@H+]2CCC[C@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)cn1 ZINC000257333402 559013441 /nfs/dbraw/zinc/01/34/41/559013441.db2.gz YBJMESQPADEKCN-FCHUYYIVSA-N 2 0 409.578 2.828 40 0 HFABRP CCN1CC[C@@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccc(C)s2)CC3)C1=O ZINC000096036427 559090152 /nfs/dbraw/zinc/09/01/52/559090152.db2.gz NBCHJXNIXORZJC-JOCHJYFZSA-N 2 0 405.608 2.839 40 0 HFABRP O=C1N(CC[NH+]2CCCC2)CCC[C@@]12C[N@H+](Cc1ccncc1)C[C@H]2c1cccnc1 ZINC000306135883 568897635 /nfs/dbraw/zinc/89/76/35/568897635.db2.gz PDTBQYAQPCHYTA-ZCYQVOJMSA-N 2 0 419.573 2.781 40 0 HFABRP Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218227383 568928548 /nfs/dbraw/zinc/92/85/48/568928548.db2.gz ONIUQALVLXKTAU-IRXDYDNUSA-N 2 0 409.349 2.601 40 0 HFABRP COc1ccccc1C1(O)C[C@H]2CC[C@@H](C1)[N@H+]2CC(C)(C)CN1CC[NH+](C)CC1 ZINC000023093261 558534128 /nfs/dbraw/zinc/53/41/28/558534128.db2.gz BHLONGOILDBCEH-VXMMSVGHSA-N 2 0 401.595 2.783 40 0 HFABRP COc1cc(C[N@H+](C)C[C@@H](O)COc2ccccc2)ccc1OCCC[NH+](C)C ZINC000585272454 559118064 /nfs/dbraw/zinc/11/80/64/559118064.db2.gz LJHGDAXNXRMRBB-HXUWFJFHSA-N 2 0 402.535 2.897 40 0 HFABRP CCN1CC[C@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccc(C)s2)CC3)C1=O ZINC000096036426 559090164 /nfs/dbraw/zinc/09/01/64/559090164.db2.gz NBCHJXNIXORZJC-QFIPXVFZSA-N 2 0 405.608 2.839 40 0 HFABRP C[N@@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccccc3F)CC2)C1 ZINC000306124576 568887640 /nfs/dbraw/zinc/88/76/40/568887640.db2.gz BTVLIZHEENSBOG-FQEVSTJZSA-N 2 0 417.550 2.869 40 0 HFABRP C[NH+](C)C1CCN(C(=O)c2ccc3ccc(N4CC[NH+](CC5CC5)CC4)n3c2)CC1 ZINC000096155924 559100073 /nfs/dbraw/zinc/10/00/73/559100073.db2.gz LKGYVHOPXYLTEW-UHFFFAOYSA-N 2 0 409.578 2.638 40 0 HFABRP O=C1N(CC[NH+]2CCCC2)CCC[C@@]12C[N@H+](Cc1ccncc1)C[C@@H]2c1cccnc1 ZINC000306135881 568897797 /nfs/dbraw/zinc/89/77/97/568897797.db2.gz PDTBQYAQPCHYTA-NOZRDPDXSA-N 2 0 419.573 2.781 40 0 HFABRP O[C@]1(C[NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)CCN(c2ccccn2)C1 ZINC000585270699 559116429 /nfs/dbraw/zinc/11/64/29/559116429.db2.gz AORZNUFHMDSLFB-DEOSSOPVSA-N 2 0 410.562 2.677 40 0 HFABRP OC[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)C[N@@H+]1Cc1cccc(OCC[NH+]2CCCC2)c1 ZINC000585292275 559124685 /nfs/dbraw/zinc/12/46/85/559124685.db2.gz GMMRNOJRLZOEPQ-WXFUMESZSA-N 2 0 414.521 2.622 40 0 HFABRP Cc1nccn1[C@@H]1CC[C@@H](N(C)C(=O)c2ccc(OCC[NH+]3CCCC3)cc2)[C@H]1O ZINC000257240095 568787489 /nfs/dbraw/zinc/78/74/89/568787489.db2.gz HSAKTHPSXNBKOD-YPAWHYETSA-N 2 0 412.534 2.503 40 0 HFABRP NC(=[NH2+])c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(N)=[NH2+])c3)cc2)c1 ZINC000001685584 557280734 /nfs/dbraw/zinc/28/07/34/557280734.db2.gz LHEBXHZSUUPAEB-UHFFFAOYSA-N 2 0 400.442 2.759 40 0 HFABRP CC(C)C[N@@H+]1CCC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699919 558966872 /nfs/dbraw/zinc/96/68/72/558966872.db2.gz HSIQWHLNRACZCP-NRFANRHFSA-N 2 0 412.578 2.736 40 0 HFABRP NC(=O)[C@]1(c2ccccn2)CCC[N@H+](Cc2ccccc2OCC[NH+]2CCCC2)C1 ZINC000257332915 568814021 /nfs/dbraw/zinc/81/40/21/568814021.db2.gz XZIFRPGFYUOJQE-XMMPIXPASA-N 2 0 408.546 2.575 40 0 HFABRP C[N@@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccccc3F)CC2)C1 ZINC000306124577 568887665 /nfs/dbraw/zinc/88/76/65/568887665.db2.gz BTVLIZHEENSBOG-HXUWFJFHSA-N 2 0 417.550 2.869 40 0 HFABRP Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218227227 568928411 /nfs/dbraw/zinc/92/84/11/568928411.db2.gz ONIUQALVLXKTAU-SJORKVTESA-N 2 0 409.349 2.601 40 0 HFABRP CCN1CC[C@@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccc(F)cc2)CC3)C1=O ZINC000096036429 559090139 /nfs/dbraw/zinc/09/01/39/559090139.db2.gz UGNFYXQAGZQELH-HSZRJFAPSA-N 2 0 403.542 2.609 40 0 HFABRP O[C@@H](C[NH2+]CCCCCC[NH2+]C[C@H](O)COc1ccccc1)COc1ccccc1 ZINC000004602728 557571602 /nfs/dbraw/zinc/57/16/02/557571602.db2.gz FIPZVOUXZUPEHP-VXKWHMMOSA-N 2 0 416.562 2.606 40 0 HFABRP CCN1CC[C@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccc(F)cc2)CC3)C1=O ZINC000096036428 559090143 /nfs/dbraw/zinc/09/01/43/559090143.db2.gz UGNFYXQAGZQELH-QHCPKHFHSA-N 2 0 403.542 2.609 40 0 HFABRP CCN1CC2(CC[NH+](CC3CC[NH+](C)CC3)CC2)COc2ccccc2S1(=O)=O ZINC000096263493 559107138 /nfs/dbraw/zinc/10/71/38/559107138.db2.gz PJKMDPNAMQMCOI-UHFFFAOYSA-N 2 0 421.607 2.514 40 0 HFABRP Cc1cc(=O)n2c(n1)NC(=[NH+]CC[NH+]1CCCCC1)N[C@H]2c1ccc(Cl)cc1 ZINC000009289358 560757879 /nfs/dbraw/zinc/75/78/79/560757879.db2.gz ZQBMZTDFXPCXMT-GOSISDBHSA-N 2 0 400.914 2.609 40 0 HFABRP CC(C)C[NH+]1CCC2(CCC[N@H+](Cc3ccccc3)[C@H]2CNS(C)(=O)=O)CC1 ZINC000306140683 568902495 /nfs/dbraw/zinc/90/24/95/568902495.db2.gz VAVRLUDYPVNKRL-NRFANRHFSA-N 2 0 407.624 2.938 40 0 HFABRP C[NH+](C)CCCNc1nc(NCc2ccccc2Br)cc(C2CC2)[nH+]1 ZINC000328998661 568972054 /nfs/dbraw/zinc/97/20/54/568972054.db2.gz JUGATEDAQIXSJZ-UHFFFAOYSA-N 2 0 404.356 2.936 40 0 HFABRP Cc1ccc2c(c1)n1c[n+]2CCOCCn2c[n+](c3cc(C)ccc32)CCOCC1 ZINC000016310751 558785314 /nfs/dbraw/zinc/78/53/14/558785314.db2.gz SCOQXUVRJIWWQS-UHFFFAOYSA-N 2 0 406.530 2.535 40 0 HFABRP C[NH+](C)[C@@H](CNC(=O)c1ccnc(N2CC[NH+](C)CC2)c1)c1cccc(Cl)c1 ZINC000019654644 558947795 /nfs/dbraw/zinc/94/77/95/558947795.db2.gz DEPWIMCQXDQQBK-IBGZPJMESA-N 2 0 401.942 2.520 40 0 HFABRP CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccccn2)CC3)C1=O ZINC000096036472 559090258 /nfs/dbraw/zinc/09/02/58/559090258.db2.gz YDQKZLGVXNBDOL-VWLOTQADSA-N 2 0 419.573 2.813 40 0 HFABRP Cc1cccc(OC[C@@]2(O)COCC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)c1 ZINC000585274142 559118494 /nfs/dbraw/zinc/11/84/94/559118494.db2.gz WRQBRALASULZHW-DEOSSOPVSA-N 2 0 414.546 2.578 40 0 HFABRP CC(C)(C)OC(=O)N(CCC[NH3+])CCCCN(CCC[NH3+])C(=O)OC(C)(C)C ZINC000005713956 560738309 /nfs/dbraw/zinc/73/83/09/560738309.db2.gz SXSUKFQJCFUOTC-UHFFFAOYSA-N 2 0 402.580 2.938 40 0 HFABRP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)C[C@]12CCC[NH+](Cc1cnn(C)c1)CC2 ZINC000306127336 568890320 /nfs/dbraw/zinc/89/03/20/568890320.db2.gz FWBFXQDPVNBFIE-LADGPHEKSA-N 2 0 409.578 2.613 40 0 HFABRP CC[NH+](CC)CC(=O)N1Cc2ccccc2OC2(CCC([NH+]3CCOCC3)CC2)C1 ZINC000019526335 558907619 /nfs/dbraw/zinc/90/76/19/558907619.db2.gz KEKYNWCOWWZCAO-UHFFFAOYSA-N 2 0 415.578 2.763 40 0 HFABRP CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2cccnc2)CC3)C1=O ZINC000096036474 559090324 /nfs/dbraw/zinc/09/03/24/559090324.db2.gz ZMGOZZBRTMFIGH-VWLOTQADSA-N 2 0 419.573 2.813 40 0 HFABRP COc1cccc(OC[C@@H](O)C[N@H+](C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)c1 ZINC000585274654 559118699 /nfs/dbraw/zinc/11/86/99/559118699.db2.gz ZGVBSAPYIBDNKS-IBGZPJMESA-N 2 0 418.534 2.516 40 0 HFABRP C[NH2+]CCOc1cccc(C(=O)N2C[C@H](c3ccc(F)cc3F)[C@H]3C[NH2+]CC[C@H]32)c1 ZINC000257267188 568794684 /nfs/dbraw/zinc/79/46/84/568794684.db2.gz MGHDWPASKZLEHR-KCZVDYSFSA-N 2 0 415.484 2.781 40 0 HFABRP C[N@@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccc(F)cc3)CC2)C1 ZINC000306123067 568886345 /nfs/dbraw/zinc/88/63/45/568886345.db2.gz ADUREHQGFKRQPF-FQEVSTJZSA-N 2 0 417.550 2.869 40 0 HFABRP C[N@@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3cccc(F)c3)CC2)C1 ZINC000306129591 568892078 /nfs/dbraw/zinc/89/20/78/568892078.db2.gz IHQJFZLVBUXROI-HXUWFJFHSA-N 2 0 417.550 2.869 40 0 HFABRP Cc1cccc(OC[C@]2(O)COCC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)c1 ZINC000585274143 559118474 /nfs/dbraw/zinc/11/84/74/559118474.db2.gz WRQBRALASULZHW-XMMPIXPASA-N 2 0 414.546 2.578 40 0 HFABRP COc1ccc(NC(=O)[C@@H]2C[C@H](C3CC[NH+](C[C@@H]4CCOC4)CC3)[N@H+](C)C2)cc1 ZINC000019587636 560874327 /nfs/dbraw/zinc/87/43/27/560874327.db2.gz VBCXBFNDMSFDDS-LRXVAGHRSA-N 2 0 401.551 2.703 40 0 HFABRP Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C2(C[NH3+])C[NH3+])cc1 ZINC000218227306 568928373 /nfs/dbraw/zinc/92/83/73/568928373.db2.gz ONIUQALVLXKTAU-DLBZAZTESA-N 2 0 409.349 2.601 40 0 HFABRP COc1ccc(NC(=O)[C@@H]2C[C@H](C3CC[NH+](C[C@H]4CCOC4)CC3)[N@H+](C)C2)cc1 ZINC000248153638 569316560 /nfs/dbraw/zinc/31/65/60/569316560.db2.gz VBCXBFNDMSFDDS-SFGWALBWSA-N 2 0 401.551 2.703 40 0 HFABRP NC(=O)[C@@]1(c2ccccn2)CCC[N@H+](Cc2ccccc2OCC[NH+]2CCCC2)C1 ZINC000257332914 568814024 /nfs/dbraw/zinc/81/40/24/568814024.db2.gz XZIFRPGFYUOJQE-DEOSSOPVSA-N 2 0 408.546 2.575 40 0 HFABRP C[C@H]1CCCC[NH+]1C[C@H](O)COc1ccc(OC[C@H](O)C[N@H+]2CCCC[C@@H]2C)cc1 ZINC000004754602 557593113 /nfs/dbraw/zinc/59/31/13/557593113.db2.gz SUXCVKYOWFEMAD-MYGLTJDJSA-N 2 0 420.594 2.915 40 0 HFABRP CSc1ccc([C@H]2NC(=[NH+]CC[NH+]3CCCCC3)Nc3nc(C)cc(=O)n32)cc1 ZINC000009289652 560757872 /nfs/dbraw/zinc/75/78/72/560757872.db2.gz QWNFYEDQAKPKPU-IBGZPJMESA-N 2 0 412.563 2.678 40 0 HFABRP O=C1NCC[C@@]12C[N@@H+](Cc1cccnc1)CC21CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000096036342 559090051 /nfs/dbraw/zinc/09/00/51/559090051.db2.gz SEFMEJIIWYCRFQ-XMMPIXPASA-N 2 0 408.521 2.825 40 0 HFABRP CSc1ccc([C@@H]2NC(=[NH+]CC[NH+]3CCCCC3)Nc3nc(C)cc(=O)n32)cc1 ZINC000009289658 560757863 /nfs/dbraw/zinc/75/78/63/560757863.db2.gz QWNFYEDQAKPKPU-LJQANCHMSA-N 2 0 412.563 2.678 40 0 HFABRP O=c1c2c(nc3n1CC1(C3)CC[NH+](CC3CC3)CC1)CC[N@@H+](Cc1ccccc1)C2 ZINC000306136323 568898151 /nfs/dbraw/zinc/89/81/51/568898151.db2.gz PQAQTXLHELGQKC-UHFFFAOYSA-N 2 0 404.558 2.850 40 0 HFABRP Cc1cc(C)cc(C[N@H+]2CC[C@H](c3ccnc4c(C(=O)NCC[NH+](C)C)ncn43)C2)c1 ZINC000306130318 568892793 /nfs/dbraw/zinc/89/27/93/568892793.db2.gz JCGASMPLPUKMGG-FQEVSTJZSA-N 2 0 420.561 2.627 40 0 HFABRP O=c1c2c(nc3n1CC1(C3)CC[NH+](C3CCC3)CC1)CC[N@@H+](Cc1ccccc1)C2 ZINC000306143024 568904731 /nfs/dbraw/zinc/90/47/31/568904731.db2.gz XRCLACAKTPJENS-UHFFFAOYSA-N 2 0 404.558 2.992 40 0 HFABRP C[NH+](C)[C@H](CNC(=O)c1ccnc(N2CC[NH+](C)CC2)c1)c1cccc(Cl)c1 ZINC000019654646 558947959 /nfs/dbraw/zinc/94/79/59/558947959.db2.gz DEPWIMCQXDQQBK-LJQANCHMSA-N 2 0 401.942 2.520 40 0 HFABRP COc1ccc(OC[C@H](O)C[N@H+](C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)cc1 ZINC000585273610 559117577 /nfs/dbraw/zinc/11/75/77/559117577.db2.gz QXIRJSYUEHMJQP-LJQANCHMSA-N 2 0 418.534 2.516 40 0 HFABRP [NH3+]CCOc1cccc(C(=O)N2C[C@H](c3ccc(F)cc3F)[C@H]3C[NH2+]CC[C@H]32)c1 ZINC000257258456 568792517 /nfs/dbraw/zinc/79/25/17/568792517.db2.gz KTYKUDUQINFMNM-SFHLNBCPSA-N 2 0 401.457 2.520 40 0 HFABRP [NH3+]CCCOc1cccc(C(=O)N2C[C@H](c3ccc(F)cc3F)[C@H]3C[NH2+]CC[C@H]32)c1 ZINC000257343513 568817263 /nfs/dbraw/zinc/81/72/63/568817263.db2.gz ZTIBGLKUWNEWIW-KCZVDYSFSA-N 2 0 415.484 2.910 40 0 HFABRP C[NH+](C)CCCNc1nc(NCc2ccc(Br)cc2)cc(C2CC2)[nH+]1 ZINC000329054177 568974719 /nfs/dbraw/zinc/97/47/19/568974719.db2.gz VJYYNZMGOQJPQY-UHFFFAOYSA-N 2 0 404.356 2.936 40 0 HFABRP COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CC[NH+](C[C@H]4CCOC4)CC3)[N@H+](C)C2)cc1 ZINC000248153632 569316576 /nfs/dbraw/zinc/31/65/76/569316576.db2.gz VBCXBFNDMSFDDS-JUXOCIIHSA-N 2 0 401.551 2.703 40 0 HFABRP NC(=[NH2+])c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)cc1 ZINC000001685582 557280692 /nfs/dbraw/zinc/28/06/92/557280692.db2.gz BSZRBFBSRCZEFP-UHFFFAOYSA-N 2 0 400.442 2.759 40 0 HFABRP CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccccn2)CC3)C1=O ZINC000096036473 559090315 /nfs/dbraw/zinc/09/03/15/559090315.db2.gz YDQKZLGVXNBDOL-RUZDIDTESA-N 2 0 419.573 2.813 40 0 HFABRP O[C@@]1(C[NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)CCN(c2ccccn2)C1 ZINC000585270708 559116507 /nfs/dbraw/zinc/11/65/07/559116507.db2.gz AORZNUFHMDSLFB-XMMPIXPASA-N 2 0 410.562 2.677 40 0 HFABRP C[C@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(OC[C@H](O)C[N@H+]2CCCC[C@@H]2C)cc1 ZINC000101247049 559144212 /nfs/dbraw/zinc/14/42/12/559144212.db2.gz SUXCVKYOWFEMAD-FNAHDJPLSA-N 2 0 420.594 2.915 40 0 HFABRP O=C(c1ccccc1C[NH+]1CCCCC1)N1C[C@H](O)[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000585261877 559109521 /nfs/dbraw/zinc/10/95/21/559109521.db2.gz HLNTWOWMCCMDBT-DQEYMECFSA-N 2 0 419.569 2.916 40 0 HFABRP O[C@H]1C[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@@H]1N1CCC(F)(F)CC1 ZINC000257302438 559286072 /nfs/dbraw/zinc/28/60/72/559286072.db2.gz SCYNPADUEUMVGX-VXKWHMMOSA-N 2 0 423.548 2.828 40 0 HFABRP [NH3+]CCCOc1ccc(C(=O)N2C[C@H](c3ccc(F)cc3F)[C@H]3C[NH2+]CC[C@H]32)cc1 ZINC000257276537 568797457 /nfs/dbraw/zinc/79/74/57/568797457.db2.gz NUFCBKQLBVYWRR-KCZVDYSFSA-N 2 0 415.484 2.910 40 0 HFABRP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)C[C@@]12CCC[NH+](Cc1cnn(C)c1)CC2 ZINC000306127337 568890173 /nfs/dbraw/zinc/89/01/73/568890173.db2.gz FWBFXQDPVNBFIE-UPVQGACJSA-N 2 0 409.578 2.613 40 0 HFABRP CC(C)C[NH+]1CCC2(CC1)NC(=O)N(C1CC[NH+](Cc3ccccc3F)CC1)C2=O ZINC000019701312 569347286 /nfs/dbraw/zinc/34/72/86/569347286.db2.gz IYHOOXUFZMPNEU-UHFFFAOYSA-N 2 0 416.541 2.833 40 0 HFABRP Cc1ccc(OC[C@]2(O)COCC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)cc1 ZINC000585273772 559118533 /nfs/dbraw/zinc/11/85/33/559118533.db2.gz UJJKMDZSGPPEAS-XMMPIXPASA-N 2 0 414.546 2.578 40 0 HFABRP CC(C)C[NH+]1CCC(N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)CC1 ZINC000019699307 569346948 /nfs/dbraw/zinc/34/69/48/569346948.db2.gz WQZZBYKFEVNQIX-UHFFFAOYSA-N 2 0 412.578 2.736 40 0 HFABRP CCc1ncc(C[N@@H+]2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cn1 ZINC000019523404 558904701 /nfs/dbraw/zinc/90/47/01/558904701.db2.gz YBJMESQPADEKCN-VXKWHMMOSA-N 2 0 409.578 2.828 40 0 HFABRP CC(C)C[N@@H+]1CCC[C@@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699918 558966722 /nfs/dbraw/zinc/96/67/22/558966722.db2.gz HSIQWHLNRACZCP-OAQYLSRUSA-N 2 0 412.578 2.736 40 0 HFABRP O=c1[nH]c(C2CC[NH+](C[C@@H]3CCOC3)CC2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000019372306 558879574 /nfs/dbraw/zinc/87/95/74/558879574.db2.gz GCJNCPRFCORXQJ-IBGZPJMESA-N 2 0 408.546 2.544 40 0 HFABRP O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)c1ccco1 ZINC000067870846 291227903 /nfs/dbraw/zinc/22/79/03/291227903.db2.gz KPCNUOONBYRQLX-JAXLGGSGSA-N 2 0 408.546 2.542 40 0 biogenic,in-vitro HFABRP CCc1ncc(C[N@@H+]2CCC[C@@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cn1 ZINC000019523403 558904758 /nfs/dbraw/zinc/90/47/58/558904758.db2.gz YBJMESQPADEKCN-YADHBBJMSA-N 2 0 409.578 2.828 40 0 HFABRP CN(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)C[C@]12CCC[NH+](Cc1cnn(C)c1)CC2 ZINC000306127335 568890369 /nfs/dbraw/zinc/89/03/69/568890369.db2.gz FWBFXQDPVNBFIE-ISKFKSNPSA-N 2 0 409.578 2.613 40 0 HFABRP COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CC[NH+](C[C@@H]4CCOC4)CC3)[N@H+](C)C2)cc1 ZINC000019587632 569345793 /nfs/dbraw/zinc/34/57/93/569345793.db2.gz VBCXBFNDMSFDDS-KPLVRAHFSA-N 2 0 401.551 2.703 40 0 HFABRP COc1ccc(OC[C@@H](O)C[N@H+](C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)cc1 ZINC000585273603 559117505 /nfs/dbraw/zinc/11/75/05/559117505.db2.gz QXIRJSYUEHMJQP-IBGZPJMESA-N 2 0 418.534 2.516 40 0 HFABRP Cc1ccc(OC[C@@]2(O)COCC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)cc1 ZINC000585273765 559118526 /nfs/dbraw/zinc/11/85/26/559118526.db2.gz UJJKMDZSGPPEAS-DEOSSOPVSA-N 2 0 414.546 2.578 40 0 HFABRP 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 569345443 /nfs/dbraw/zinc/34/54/43/569345443.db2.gz WEDOJNGMJSLZJW-QMMLZNLJSA-N 2 0 418.557 2.697 40 0 HFABRP O[C@H](C[NH2+]CCCCCC[NH2+]C[C@@H](O)COc1ccccc1)COc1ccccc1 ZINC000004602730 557571527 /nfs/dbraw/zinc/57/15/27/557571527.db2.gz FIPZVOUXZUPEHP-FGZHOGPDSA-N 2 0 416.562 2.606 40 0 HFABRP C[NH+]1CCC(NC(=O)[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2C(=O)c2ccc(F)cc2)CC1 ZINC000019588182 558940100 /nfs/dbraw/zinc/94/01/00/558940100.db2.gz KIBNHIFLHIRUAT-DHIUTWEWSA-N 2 0 423.532 2.967 40 0 HFABRP O=C1NCC[C@]12C[N@@H+](Cc1cccnc1)CC21CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000096036343 559089949 /nfs/dbraw/zinc/08/99/49/559089949.db2.gz SEFMEJIIWYCRFQ-DEOSSOPVSA-N 2 0 408.521 2.825 40 0 HFABRP CC(C)CC[N@@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC[NH+](C)C)[C@H]2CC1 ZINC000096145922 559097634 /nfs/dbraw/zinc/09/76/34/559097634.db2.gz IDSXTAHHBUIVFY-OALUTQOASA-N 2 0 409.596 2.510 40 0 HFABRP C[N@@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccc(F)cc3)CC2)C1 ZINC000306123068 568886303 /nfs/dbraw/zinc/88/63/03/568886303.db2.gz ADUREHQGFKRQPF-HXUWFJFHSA-N 2 0 417.550 2.869 40 0 HFABRP CC(C)C[NH+]1CCC2(CC1)NC(=O)N(C1CC[NH+](Cc3ccc(F)cc3)CC1)C2=O ZINC000019701356 569347267 /nfs/dbraw/zinc/34/72/67/569347267.db2.gz XQNWJBHRLCZVOU-UHFFFAOYSA-N 2 0 416.541 2.833 40 0 HFABRP