smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCn1c(CN(C)C[C@H]2Cc3ccccc3C[N@@H+]2C)cnc1S(=O)(=O)CC ZINC000023375040 559173576 /nfs/dbraw/zinc/17/35/76/559173576.db2.gz CRTFSVLRUYJZSW-HXUWFJFHSA-N 1 2 418.607 2.965 10 0 HFAELO CCCCn1c(CN(C)C[C@H]2Cc3ccccc3C[N@H+]2C)cnc1S(=O)(=O)CC ZINC000023375040 559173579 /nfs/dbraw/zinc/17/35/79/559173579.db2.gz CRTFSVLRUYJZSW-HXUWFJFHSA-N 1 2 418.607 2.965 10 0 HFAELO COc1ccccc1CNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000003046275 568849044 /nfs/dbraw/zinc/84/90/44/568849044.db2.gz UHYSJROHDVRBQL-FQEVSTJZSA-N 1 2 404.470 2.729 10 0 HFAELO CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@H](C)[NH+]2CCOCC2)CC1 ZINC000019841563 569431041 /nfs/dbraw/zinc/43/10/41/569431041.db2.gz HZYGJVYKSCEADY-KRWDZBQOSA-N 1 2 422.953 2.775 10 0 HFAELO Cc1cccc(Cc2c(C)[nH+]c(C(C)C)nc2N2CCN(S(C)(=O)=O)CC2)c1 ZINC000096317261 568726693 /nfs/dbraw/zinc/72/66/93/568726693.db2.gz NLDHWXIWFAVJDG-UHFFFAOYSA-N 1 2 402.564 2.889 10 0 HFAELO Cc1ccc(CNC2(Cc3cc(C[NH+]4CCN(c5ccccc5)CC4)on3)COC2)o1 ZINC000067898450 291227006 /nfs/dbraw/zinc/22/70/06/291227006.db2.gz GTVITCKESXWNII-UHFFFAOYSA-N 1 2 422.529 3.000 10 0 HFAELO Cc1nn(C)c(C)c1CNC(=O)CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1 ZINC000065274166 558808921 /nfs/dbraw/zinc/80/89/21/558808921.db2.gz CBFUPGHYQRROJM-UHFFFAOYSA-N 1 2 411.554 2.714 10 0 HFAELO Cc1nn(C)c(C)c1CNC(=O)CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1 ZINC000065274166 558808923 /nfs/dbraw/zinc/80/89/23/558808923.db2.gz CBFUPGHYQRROJM-UHFFFAOYSA-N 1 2 411.554 2.714 10 0 HFAELO O=C(Cc1ccccc1)N1CC[NH+]([C@@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036253457 569120013 /nfs/dbraw/zinc/12/00/13/569120013.db2.gz BDVXFNZYOPOXDE-XMMPIXPASA-N 1 2 420.557 2.644 10 0 HFAELO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1 ZINC000049539872 568451020 /nfs/dbraw/zinc/45/10/20/568451020.db2.gz OJXHRMYOCVFGIS-CMDGGOBGSA-N 1 2 404.536 2.643 10 0 HFAELO O=c1[nH]c(C[N@@H+](C[C@H](O)COCc2ccco2)C2CC2)nc2sc3c(c21)CCC3 ZINC000036159760 569102699 /nfs/dbraw/zinc/10/26/99/569102699.db2.gz UTYYWYAKUIQDMU-AWEZNQCLSA-N 1 2 415.515 2.608 10 0 HFAELO O=c1[nH]c(C[N@H+](C[C@H](O)COCc2ccco2)C2CC2)nc2sc3c(c21)CCC3 ZINC000036159760 569102700 /nfs/dbraw/zinc/10/27/00/569102700.db2.gz UTYYWYAKUIQDMU-AWEZNQCLSA-N 1 2 415.515 2.608 10 0 HFAELO Cc1ccc(-c2nnc(C[N@@H+]3CCC[C@@H](n4ncc(N5CCC5)cc4=O)C3)o2)cc1 ZINC000328604635 569417649 /nfs/dbraw/zinc/41/76/49/569417649.db2.gz KMEAVRAWLGHARQ-GOSISDBHSA-N 1 2 406.490 2.649 10 0 HFAELO Cc1ccc(-c2nnc(C[N@H+]3CCC[C@@H](n4ncc(N5CCC5)cc4=O)C3)o2)cc1 ZINC000328604635 569417650 /nfs/dbraw/zinc/41/76/50/569417650.db2.gz KMEAVRAWLGHARQ-GOSISDBHSA-N 1 2 406.490 2.649 10 0 HFAELO CCOC(=O)c1n[nH]cc1[C@@H]1C[C@H]2CN(Cc3cccc(OC)c3)C(=O)[C@]23CCC[N@H+]13 ZINC000012444383 558413156 /nfs/dbraw/zinc/41/31/56/558413156.db2.gz STIQKVLOKBTEIJ-NVVBAYIOSA-N 1 2 424.501 2.533 10 0 HFAELO CCOC(=O)c1n[nH]cc1[C@@H]1C[C@H]2CN(Cc3cccc(OC)c3)C(=O)[C@]23CCC[N@@H+]13 ZINC000012444383 558413158 /nfs/dbraw/zinc/41/31/58/558413158.db2.gz STIQKVLOKBTEIJ-NVVBAYIOSA-N 1 2 424.501 2.533 10 0 HFAELO Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC[C@H]1c1nnc(C[NH+](C)C)o1 ZINC000583621934 560777360 /nfs/dbraw/zinc/77/73/60/560777360.db2.gz VUFMMIVOSVOCAL-SFHVURJKSA-N 1 2 402.543 2.897 10 0 HFAELO CC[C@]1([NH+]2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)CCN(C(=O)NC)C1 ZINC000065292063 569217685 /nfs/dbraw/zinc/21/76/85/569217685.db2.gz AYLZYDNHWHTOHH-KRWDZBQOSA-N 1 2 418.485 2.719 10 0 HFAELO Cc1ccc(C2=NC3(CC[NH+](CC(=O)NCc4ccc(Cl)cc4)CC3)NC2=O)cc1 ZINC000009526739 571265986 /nfs/dbraw/zinc/26/59/86/571265986.db2.gz JAQDCRYDXFUKHQ-UHFFFAOYSA-N 1 2 424.932 2.676 10 0 HFAELO CCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)N1CC[NH+](CCO)CC1)CC2 ZINC000015709128 291218792 /nfs/dbraw/zinc/21/87/92/291218792.db2.gz XKJSEYCZYVLOHI-AZUAARDMSA-N 1 2 402.579 2.970 10 0 biogenic HFAELO Cc1ccc(C(=O)N2CC[NH+](C[C@@H]3CN(Cc4ccc(F)cc4)CCO3)CC2)cc1 ZINC000034691733 557372286 /nfs/dbraw/zinc/37/22/86/557372286.db2.gz SKUKJIMTAJCRIQ-HSZRJFAPSA-N 1 2 411.521 2.793 10 0 HFAELO Cc1ccc(C(=O)N2CCN(C[C@@H]3C[N@H+](Cc4ccc(F)cc4)CCO3)CC2)cc1 ZINC000034691733 557372290 /nfs/dbraw/zinc/37/22/90/557372290.db2.gz SKUKJIMTAJCRIQ-HSZRJFAPSA-N 1 2 411.521 2.793 10 0 HFAELO Cc1ccc(C(=O)N2CCN(C[C@@H]3C[N@@H+](Cc4ccc(F)cc4)CCO3)CC2)cc1 ZINC000034691733 557372293 /nfs/dbraw/zinc/37/22/93/557372293.db2.gz SKUKJIMTAJCRIQ-HSZRJFAPSA-N 1 2 411.521 2.793 10 0 HFAELO O=c1cc(N2CCOCC2)cnn1[C@@H]1CCC[N@@H+](Cc2cccc(Cl)c2F)C1 ZINC000328607727 569419106 /nfs/dbraw/zinc/41/91/06/569419106.db2.gz WUNKFRTYSIMSBK-MRXNPFEDSA-N 1 2 406.889 2.710 10 0 HFAELO O=c1cc(N2CCOCC2)cnn1[C@@H]1CCC[N@H+](Cc2cccc(Cl)c2F)C1 ZINC000328607727 569419108 /nfs/dbraw/zinc/41/91/08/569419108.db2.gz WUNKFRTYSIMSBK-MRXNPFEDSA-N 1 2 406.889 2.710 10 0 HFAELO CC[C@@]1([NH+]2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)CCN(C(=O)NC)C1 ZINC000065292064 569217798 /nfs/dbraw/zinc/21/77/98/569217798.db2.gz AYLZYDNHWHTOHH-QGZVFWFLSA-N 1 2 418.485 2.719 10 0 HFAELO Cc1cc(C)n2cc(C[N@H+]3CCC[C@H](n4ncc(N(C)C(C)C)cc4=O)C3)nc2n1 ZINC000328608288 569419494 /nfs/dbraw/zinc/41/94/94/569419494.db2.gz YNZSPDXUXQBBHO-IBGZPJMESA-N 1 2 409.538 2.585 10 0 HFAELO Cc1cc(C)n2cc(C[N@@H+]3CCC[C@H](n4ncc(N(C)C(C)C)cc4=O)C3)nc2n1 ZINC000328608288 569419495 /nfs/dbraw/zinc/41/94/95/569419495.db2.gz YNZSPDXUXQBBHO-IBGZPJMESA-N 1 2 409.538 2.585 10 0 HFAELO O=C(COc1ccccc1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000001372332 132244993 /nfs/dbraw/zinc/24/49/93/132244993.db2.gz JVGFKYOJHYFGBB-UHFFFAOYSA-N 1 2 414.469 2.543 10 0 HFAELO C[NH+](C)Cc1nnc([C@@H]2CCCCN2C(=O)c2ccn(-c3ccc(F)cc3F)n2)o1 ZINC000583622059 560777463 /nfs/dbraw/zinc/77/74/63/560777463.db2.gz JAAULWAIPIVLIP-KRWDZBQOSA-N 1 2 416.432 2.963 10 0 HFAELO O=C(c1ccccc1)N1CCc2[nH+]c(N3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000037580637 571313999 /nfs/dbraw/zinc/31/39/99/571313999.db2.gz YDTMWHVZCIPMKV-UHFFFAOYSA-N 1 2 407.518 2.502 10 0 HFAELO CCc1nc(C2=CC[N@H+](CC(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)no1 ZINC000033310281 559053896 /nfs/dbraw/zinc/05/38/96/559053896.db2.gz SXZAUGMBLDQZCL-UHFFFAOYSA-N 1 2 409.534 2.687 10 0 HFAELO CCc1nc(C2=CC[N@@H+](CC(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)no1 ZINC000033310281 559053898 /nfs/dbraw/zinc/05/38/98/559053898.db2.gz SXZAUGMBLDQZCL-UHFFFAOYSA-N 1 2 409.534 2.687 10 0 HFAELO CC(C)(C)OC(=O)CN(C[C@H]1C[N@H+](Cc2ccccc2)CCO1)C(=O)C(F)(F)F ZINC000238855674 568726939 /nfs/dbraw/zinc/72/69/39/568726939.db2.gz SMVKIZIGXACLLT-MRXNPFEDSA-N 1 2 416.440 2.620 10 0 HFAELO CC(C)(C)OC(=O)CN(C[C@H]1C[N@@H+](Cc2ccccc2)CCO1)C(=O)C(F)(F)F ZINC000238855674 568726942 /nfs/dbraw/zinc/72/69/42/568726942.db2.gz SMVKIZIGXACLLT-MRXNPFEDSA-N 1 2 416.440 2.620 10 0 HFAELO COC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156928 569101783 /nfs/dbraw/zinc/10/17/83/569101783.db2.gz IQVYNLMCBZIUGE-MRXNPFEDSA-N 1 2 413.543 2.873 10 0 HFAELO COC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156928 569101785 /nfs/dbraw/zinc/10/17/85/569101785.db2.gz IQVYNLMCBZIUGE-MRXNPFEDSA-N 1 2 413.543 2.873 10 0 HFAELO c1cc2ccc(N3Cc4nnc(C5CCOCC5)n4[C@@H](Cc4c[nH]c[nH+]4)C3)nc2[nH]1 ZINC000072168454 558958528 /nfs/dbraw/zinc/95/85/28/558958528.db2.gz SPMMEDNAGOQWLR-KRWDZBQOSA-N 1 2 404.478 2.576 10 0 HFAELO c1cc2ccc(N3Cc4nnc(C5CCOCC5)n4[C@@H](Cc4c[nH+]c[nH]4)C3)nc2[nH]1 ZINC000072168454 558958530 /nfs/dbraw/zinc/95/85/30/558958530.db2.gz SPMMEDNAGOQWLR-KRWDZBQOSA-N 1 2 404.478 2.576 10 0 HFAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCCCc2ccccc2)c(C)c1C ZINC000011817309 559260489 /nfs/dbraw/zinc/26/04/89/559260489.db2.gz PBUFOOKCUOXAJV-JOCHJYFZSA-N 1 2 423.557 2.752 10 0 HFAELO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCCCc2ccccc2)c(C)c1C ZINC000011817309 559260491 /nfs/dbraw/zinc/26/04/91/559260491.db2.gz PBUFOOKCUOXAJV-JOCHJYFZSA-N 1 2 423.557 2.752 10 0 HFAELO O=C(NCCCn1cc[nH+]c1)c1ccc2c(c1)[nH]c(=S)n(-c1ccccc1)c2=O ZINC000020102453 568587872 /nfs/dbraw/zinc/58/78/72/568587872.db2.gz MOAMHPTYPIRQCZ-UHFFFAOYSA-N 1 2 405.483 2.691 10 0 HFAELO O=c1cc(N2CCC2)cnn1[C@H]1CCC[N@@H+](Cc2cc(O)ccc2Br)C1 ZINC000328606910 569418753 /nfs/dbraw/zinc/41/87/53/569418753.db2.gz TXSUHVHAULXOBH-HNNXBMFYSA-N 1 2 419.323 2.759 10 0 HFAELO O=c1cc(N2CCC2)cnn1[C@H]1CCC[N@H+](Cc2cc(O)ccc2Br)C1 ZINC000328606910 569418755 /nfs/dbraw/zinc/41/87/55/569418755.db2.gz TXSUHVHAULXOBH-HNNXBMFYSA-N 1 2 419.323 2.759 10 0 HFAELO Nc1c(NC(=O)NCC[NH+]2CCOCC2)c(-c2ccccc2)nn1-c1ccc(F)cc1 ZINC000034785151 557454755 /nfs/dbraw/zinc/45/47/55/557454755.db2.gz ZSXZTLWBOSLCKX-UHFFFAOYSA-N 1 2 424.480 2.714 10 0 HFAELO Clc1nc(NCC[NH+]2CCOCC2)nc(N2CCC(Cc3ccccc3)CC2)n1 ZINC000020521970 558383687 /nfs/dbraw/zinc/38/36/87/558383687.db2.gz JNZRTKDKWQSECD-UHFFFAOYSA-N 1 2 416.957 2.728 10 0 HFAELO COC1(c2nc(-c3cnccn3)no2)CC[NH+]([C@@H](C)c2nc(C(C)(C)C)no2)CC1 ZINC000583615890 560776264 /nfs/dbraw/zinc/77/62/64/560776264.db2.gz JTUYWDRBJRGGBC-ZDUSSCGKSA-N 1 2 413.482 2.906 10 0 HFAELO COc1ccc(CNC(=O)c2cn(-c3cc(N4CCC[C@H](C)C4)[nH+]cn3)cn2)cc1 ZINC000065239936 569203574 /nfs/dbraw/zinc/20/35/74/569203574.db2.gz XFBKNNIADGRQGU-INIZCTEOSA-N 1 2 406.490 2.837 10 0 HFAELO O=c1cc(N2CCC2)cnn1[C@@H]1CCC[N@@H+](Cc2cc(O)ccc2Br)C1 ZINC000328606911 569418758 /nfs/dbraw/zinc/41/87/58/569418758.db2.gz TXSUHVHAULXOBH-OAHLLOKOSA-N 1 2 419.323 2.759 10 0 HFAELO O=c1cc(N2CCC2)cnn1[C@@H]1CCC[N@H+](Cc2cc(O)ccc2Br)C1 ZINC000328606911 569418759 /nfs/dbraw/zinc/41/87/59/569418759.db2.gz TXSUHVHAULXOBH-OAHLLOKOSA-N 1 2 419.323 2.759 10 0 HFAELO COC1(c2nc(Cc3ccccc3)no2)CC[NH+]([C@@H](C)c2nnnn2C2CC2)CC1 ZINC000577632901 557453924 /nfs/dbraw/zinc/45/39/24/557453924.db2.gz IUJAIFZFIGOBHE-HNNXBMFYSA-N 1 2 409.494 2.681 10 0 HFAELO COc1cccc(CC(=O)N2CCc3[nH+]c(N4CCCC4)nc(N4CCCC4)c3C2)c1 ZINC000034756446 557458763 /nfs/dbraw/zinc/45/87/63/557458763.db2.gz AVTAGFVBMGHLBB-UHFFFAOYSA-N 1 2 421.545 2.813 10 0 HFAELO O=c1cc(N2CCOCC2)cnn1[C@H]1CCC[N@@H+](Cc2cccc(Cl)c2F)C1 ZINC000328607726 569419179 /nfs/dbraw/zinc/41/91/79/569419179.db2.gz WUNKFRTYSIMSBK-INIZCTEOSA-N 1 2 406.889 2.710 10 0 HFAELO O=c1cc(N2CCOCC2)cnn1[C@H]1CCC[N@H+](Cc2cccc(Cl)c2F)C1 ZINC000328607726 569419180 /nfs/dbraw/zinc/41/91/80/569419180.db2.gz WUNKFRTYSIMSBK-INIZCTEOSA-N 1 2 406.889 2.710 10 0 HFAELO COCC1CCN(C(=O)CC[C@H]2CCCN(c3cc(NC4CC4)[nH+]cn3)C2)CC1 ZINC000065245205 558677562 /nfs/dbraw/zinc/67/75/62/558677562.db2.gz CKMOSQUZTYLGPD-QGZVFWFLSA-N 1 2 401.555 2.933 10 0 HFAELO COCC1CCN(C(=O)CC[C@H]2CCCN(c3cc(NC4CC4)nc[nH+]3)C2)CC1 ZINC000065245205 558677563 /nfs/dbraw/zinc/67/75/63/558677563.db2.gz CKMOSQUZTYLGPD-QGZVFWFLSA-N 1 2 401.555 2.933 10 0 HFAELO COC1(c2nc(-c3cnccn3)no2)CC[NH+]([C@H](C)c2nc(C(C)(C)C)no2)CC1 ZINC000583615889 560776287 /nfs/dbraw/zinc/77/62/87/560776287.db2.gz JTUYWDRBJRGGBC-CYBMUJFWSA-N 1 2 413.482 2.906 10 0 HFAELO C[N@H+](CC(=O)N[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)Cc1ccccn1 ZINC000011820718 132351206 /nfs/dbraw/zinc/35/12/06/132351206.db2.gz WEODYBPNMULZPP-QGZVFWFLSA-N 1 2 407.440 2.712 10 0 HFAELO C[N@@H+](CC(=O)N[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)Cc1ccccn1 ZINC000011820718 132351208 /nfs/dbraw/zinc/35/12/08/132351208.db2.gz WEODYBPNMULZPP-QGZVFWFLSA-N 1 2 407.440 2.712 10 0 HFAELO CCCC(=O)OC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156732 569101635 /nfs/dbraw/zinc/10/16/35/569101635.db2.gz HKDQUCBBQXFOED-AWEZNQCLSA-N 1 2 419.547 2.532 10 0 HFAELO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156732 569101636 /nfs/dbraw/zinc/10/16/36/569101636.db2.gz HKDQUCBBQXFOED-AWEZNQCLSA-N 1 2 419.547 2.532 10 0 HFAELO CCCC(=O)OC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156730 569101616 /nfs/dbraw/zinc/10/16/16/569101616.db2.gz HKDQUCBBQXFOED-CQSZACIVSA-N 1 2 419.547 2.532 10 0 HFAELO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156730 569101618 /nfs/dbraw/zinc/10/16/18/569101618.db2.gz HKDQUCBBQXFOED-CQSZACIVSA-N 1 2 419.547 2.532 10 0 HFAELO COc1ccc(CNC(=O)c2cn(-c3cc(N4CCC[C@@H](C)C4)[nH+]cn3)cn2)cc1 ZINC000065239935 569203592 /nfs/dbraw/zinc/20/35/92/569203592.db2.gz XFBKNNIADGRQGU-MRXNPFEDSA-N 1 2 406.490 2.837 10 0 HFAELO Cc1ccc(C(=O)N2CC[NH+](C[C@H]3CN(Cc4ccc(F)cc4)CCO3)CC2)cc1 ZINC000034691734 557372203 /nfs/dbraw/zinc/37/22/03/557372203.db2.gz SKUKJIMTAJCRIQ-QHCPKHFHSA-N 1 2 411.521 2.793 10 0 HFAELO Cc1ccc(C(=O)N2CCN(C[C@H]3C[N@H+](Cc4ccc(F)cc4)CCO3)CC2)cc1 ZINC000034691734 557372207 /nfs/dbraw/zinc/37/22/07/557372207.db2.gz SKUKJIMTAJCRIQ-QHCPKHFHSA-N 1 2 411.521 2.793 10 0 HFAELO Cc1ccc(C(=O)N2CCN(C[C@H]3C[N@@H+](Cc4ccc(F)cc4)CCO3)CC2)cc1 ZINC000034691734 557372210 /nfs/dbraw/zinc/37/22/10/557372210.db2.gz SKUKJIMTAJCRIQ-QHCPKHFHSA-N 1 2 411.521 2.793 10 0 HFAELO COc1ccccc1CNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000003046277 568849056 /nfs/dbraw/zinc/84/90/56/568849056.db2.gz UHYSJROHDVRBQL-HXUWFJFHSA-N 1 2 404.470 2.729 10 0 HFAELO Cc1cc(C)n2cc(C[N@H+]3CCC[C@@H](n4ncc(N(C)C(C)C)cc4=O)C3)nc2n1 ZINC000328608290 569419497 /nfs/dbraw/zinc/41/94/97/569419497.db2.gz YNZSPDXUXQBBHO-LJQANCHMSA-N 1 2 409.538 2.585 10 0 HFAELO Cc1cc(C)n2cc(C[N@@H+]3CCC[C@@H](n4ncc(N(C)C(C)C)cc4=O)C3)nc2n1 ZINC000328608290 569419498 /nfs/dbraw/zinc/41/94/98/569419498.db2.gz YNZSPDXUXQBBHO-LJQANCHMSA-N 1 2 409.538 2.585 10 0 HFAELO O=c1[nH]c(C[N@@H+](C[C@@H](O)COCc2ccco2)C2CC2)nc2sc3c(c21)CCC3 ZINC000036159755 569102683 /nfs/dbraw/zinc/10/26/83/569102683.db2.gz UTYYWYAKUIQDMU-CQSZACIVSA-N 1 2 415.515 2.608 10 0 HFAELO O=c1[nH]c(C[N@H+](C[C@@H](O)COCc2ccco2)C2CC2)nc2sc3c(c21)CCC3 ZINC000036159755 569102684 /nfs/dbraw/zinc/10/26/84/569102684.db2.gz UTYYWYAKUIQDMU-CQSZACIVSA-N 1 2 415.515 2.608 10 0 HFAELO Cn1cc(C[N@@H+]2CCOC[C@H](Oc3ccc(S(C)(=O)=O)cc3)C2)c2ccccc21 ZINC000096296491 291227442 /nfs/dbraw/zinc/22/74/42/291227442.db2.gz VMUIKCFJBMVTLI-LJQANCHMSA-N 1 2 414.527 2.862 10 0 HFAELO Cn1cc(C[N@H+]2CCOC[C@H](Oc3ccc(S(C)(=O)=O)cc3)C2)c2ccccc21 ZINC000096296491 291227444 /nfs/dbraw/zinc/22/74/44/291227444.db2.gz VMUIKCFJBMVTLI-LJQANCHMSA-N 1 2 414.527 2.862 10 0 HFAELO O=C(CC1=CSC2=[NH+]CCN12)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 ZINC000012315980 558379435 /nfs/dbraw/zinc/37/94/35/558379435.db2.gz ONBTWCIWBKSUHA-OAHLLOKOSA-N 1 2 400.504 2.511 10 0 HFAELO CCCCn1c(CN(C)C[C@@H]2Cc3ccccc3C[N@@H+]2C)cnc1S(=O)(=O)CC ZINC000023375038 559173597 /nfs/dbraw/zinc/17/35/97/559173597.db2.gz CRTFSVLRUYJZSW-FQEVSTJZSA-N 1 2 418.607 2.965 10 0 HFAELO CCCCn1c(CN(C)C[C@@H]2Cc3ccccc3C[N@H+]2C)cnc1S(=O)(=O)CC ZINC000023375038 559173598 /nfs/dbraw/zinc/17/35/98/559173598.db2.gz CRTFSVLRUYJZSW-FQEVSTJZSA-N 1 2 418.607 2.965 10 0 HFAELO COCc1noc([C@H](C)[NH+]2CCC(OC)(c3nc(Cc4ccccc4)no3)CC2)n1 ZINC000572740906 568726494 /nfs/dbraw/zinc/72/64/94/568726494.db2.gz GNIZGZHBILWQCP-HNNXBMFYSA-N 1 2 413.478 2.889 10 0 HFAELO COC1(c2nc(CC(F)(F)F)no2)CC[NH+](Cc2nnc(C3CCC3)o2)CC1 ZINC000583615947 560776404 /nfs/dbraw/zinc/77/64/04/560776404.db2.gz UQNXGILGRKIWAJ-UHFFFAOYSA-N 1 2 401.389 2.963 10 0 HFAELO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)Cc1ccccc1 ZINC000036158830 569102365 /nfs/dbraw/zinc/10/23/65/569102365.db2.gz BWGOFVINHSUZLF-MRXNPFEDSA-N 1 2 413.543 2.525 10 0 HFAELO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)Cc1ccccc1 ZINC000036158830 569102367 /nfs/dbraw/zinc/10/23/67/569102367.db2.gz BWGOFVINHSUZLF-MRXNPFEDSA-N 1 2 413.543 2.525 10 0 HFAELO O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)[N@H+](Cc2cccc(OC(F)(F)F)c2)C1 ZINC000015674061 291230298 /nfs/dbraw/zinc/23/02/98/291230298.db2.gz KUYFBKAYDPRVKM-DOMZBBRYSA-N 1 2 407.352 2.733 10 0 biogenic HFAELO O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)[N@@H+](Cc2cccc(OC(F)(F)F)c2)C1 ZINC000015674061 291230300 /nfs/dbraw/zinc/23/03/00/291230300.db2.gz KUYFBKAYDPRVKM-DOMZBBRYSA-N 1 2 407.352 2.733 10 0 biogenic HFAELO CCCc1[nH]c2cc(NC(=S)NC(=O)OC)c(NC(=S)NC(=O)OC)cc2[nH+]1 ZINC000001894045 557294825 /nfs/dbraw/zinc/29/48/25/557294825.db2.gz DJCJDSUXSZCNPW-UHFFFAOYSA-N 1 2 424.508 2.621 10 0 HFAELO O=C(CC1=CSC2=[NH+]CCN12)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1 ZINC000012315981 558379318 /nfs/dbraw/zinc/37/93/18/558379318.db2.gz ONBTWCIWBKSUHA-HNNXBMFYSA-N 1 2 400.504 2.511 10 0 HFAELO COCC1CCN(C(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)[nH+]cn3)C2)CC1 ZINC000065245204 558677526 /nfs/dbraw/zinc/67/75/26/558677526.db2.gz CKMOSQUZTYLGPD-KRWDZBQOSA-N 1 2 401.555 2.933 10 0 HFAELO COCC1CCN(C(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)nc[nH+]3)C2)CC1 ZINC000065245204 558677529 /nfs/dbraw/zinc/67/75/29/558677529.db2.gz CKMOSQUZTYLGPD-KRWDZBQOSA-N 1 2 401.555 2.933 10 0 HFAELO CCc1ccccc1NC(=O)C[NH+]1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2 ZINC000009526884 571266073 /nfs/dbraw/zinc/26/60/73/571266073.db2.gz IAJGHFSAEUPMKC-UHFFFAOYSA-N 1 2 408.477 2.738 10 0 HFAELO COC1(c2nc(Cc3ccccc3)no2)CC[NH+]([C@H](C)c2nnnn2C2CC2)CC1 ZINC000577632902 557453910 /nfs/dbraw/zinc/45/39/10/557453910.db2.gz IUJAIFZFIGOBHE-OAHLLOKOSA-N 1 2 409.494 2.681 10 0 HFAELO Cc1nc2n(c(=O)c1CC[NH+]1CCC(C(=O)c3ccc(O)cc3F)CC1)CCCC2 ZINC000077292692 569283643 /nfs/dbraw/zinc/28/36/43/569283643.db2.gz JACMHIXAGJSBEF-UHFFFAOYSA-N 1 2 413.493 2.870 10 0 in-vitro HFAELO O=c1n(CC[N@H+]2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn21 ZINC000328607522 569419081 /nfs/dbraw/zinc/41/90/81/569419081.db2.gz WENIRADGZHZJLX-KRWDZBQOSA-N 1 2 408.437 2.912 10 0 HFAELO O=c1n(CC[N@@H+]2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn21 ZINC000328607522 569419082 /nfs/dbraw/zinc/41/90/82/569419082.db2.gz WENIRADGZHZJLX-KRWDZBQOSA-N 1 2 408.437 2.912 10 0 HFAELO c1cc2ccc(N3Cc4nnc(C5CCOCC5)n4[C@H](Cc4c[nH]c[nH+]4)C3)nc2[nH]1 ZINC000072168453 558958472 /nfs/dbraw/zinc/95/84/72/558958472.db2.gz SPMMEDNAGOQWLR-QGZVFWFLSA-N 1 2 404.478 2.576 10 0 HFAELO c1cc2ccc(N3Cc4nnc(C5CCOCC5)n4[C@H](Cc4c[nH+]c[nH]4)C3)nc2[nH]1 ZINC000072168453 558958475 /nfs/dbraw/zinc/95/84/75/558958475.db2.gz SPMMEDNAGOQWLR-QGZVFWFLSA-N 1 2 404.478 2.576 10 0 HFAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCCc2ccccc2)c(C)c1C ZINC000011817308 559260532 /nfs/dbraw/zinc/26/05/32/559260532.db2.gz PBUFOOKCUOXAJV-QFIPXVFZSA-N 1 2 423.557 2.752 10 0 HFAELO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCCc2ccccc2)c(C)c1C ZINC000011817308 559260533 /nfs/dbraw/zinc/26/05/33/559260533.db2.gz PBUFOOKCUOXAJV-QFIPXVFZSA-N 1 2 423.557 2.752 10 0 HFAELO C[C@@H]1Cn2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c3c(Cl)ccc(c32)O1 ZINC000020926250 568651335 /nfs/dbraw/zinc/65/13/35/568651335.db2.gz SSGMNQQCHOGYAT-CQSZACIVSA-N 1 2 424.888 2.793 10 0 HFAELO CC(C)(C)OC(=O)CN(C[C@@H]1C[N@H+](Cc2ccccc2)CCO1)C(=O)C(F)(F)F ZINC000238855673 568726706 /nfs/dbraw/zinc/72/67/06/568726706.db2.gz SMVKIZIGXACLLT-INIZCTEOSA-N 1 2 416.440 2.620 10 0 HFAELO CC(C)(C)OC(=O)CN(C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)C(=O)C(F)(F)F ZINC000238855673 568726707 /nfs/dbraw/zinc/72/67/07/568726707.db2.gz SMVKIZIGXACLLT-INIZCTEOSA-N 1 2 416.440 2.620 10 0 HFAELO CCC[NH+]1CCN(S(=O)(=O)c2c(C)[nH]c(-c3nnc(C4CCC4)o3)c2C)CC1 ZINC000096379524 568740926 /nfs/dbraw/zinc/74/09/26/568740926.db2.gz QVFOLTISFSQNHK-UHFFFAOYSA-N 1 2 407.540 2.665 10 0 HFAELO O=c1n(CC[N@H+]2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn21 ZINC000328607523 569419139 /nfs/dbraw/zinc/41/91/39/569419139.db2.gz WENIRADGZHZJLX-QGZVFWFLSA-N 1 2 408.437 2.912 10 0 HFAELO O=c1n(CC[N@@H+]2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn21 ZINC000328607523 569419140 /nfs/dbraw/zinc/41/91/40/569419140.db2.gz WENIRADGZHZJLX-QGZVFWFLSA-N 1 2 408.437 2.912 10 0 HFAELO C[C@H]1Cn2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c3c(Cl)ccc(c32)O1 ZINC000020926253 568651276 /nfs/dbraw/zinc/65/12/76/568651276.db2.gz SSGMNQQCHOGYAT-AWEZNQCLSA-N 1 2 424.888 2.793 10 0 HFAELO CCN(CC)c1cc(C)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)o2)n1 ZINC000006868845 569159573 /nfs/dbraw/zinc/15/95/73/569159573.db2.gz ISAVJPKKHYMORR-UHFFFAOYSA-N 1 2 403.552 2.904 10 0 HFAELO Cc1ccc(C)c(NC(=O)C[NH+]2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)c1 ZINC000009526905 571266033 /nfs/dbraw/zinc/26/60/33/571266033.db2.gz NIHGTWLPVSZSFF-UHFFFAOYSA-N 1 2 408.477 2.792 10 0 HFAELO COCc1noc([C@@H](C)[NH+]2CCC(OC)(c3nc(Cc4ccccc4)no3)CC2)n1 ZINC000572740907 568726463 /nfs/dbraw/zinc/72/64/63/568726463.db2.gz GNIZGZHBILWQCP-OAHLLOKOSA-N 1 2 413.478 2.889 10 0 HFAELO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)Cc1ccccc1 ZINC000036158833 569102374 /nfs/dbraw/zinc/10/23/74/569102374.db2.gz BWGOFVINHSUZLF-INIZCTEOSA-N 1 2 413.543 2.525 10 0 HFAELO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)Cc1ccccc1 ZINC000036158833 569102376 /nfs/dbraw/zinc/10/23/76/569102376.db2.gz BWGOFVINHSUZLF-INIZCTEOSA-N 1 2 413.543 2.525 10 0 HFAELO CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@@H](C)[NH+]2CCOCC2)CC1 ZINC000019841560 569431087 /nfs/dbraw/zinc/43/10/87/569431087.db2.gz HZYGJVYKSCEADY-QGZVFWFLSA-N 1 2 422.953 2.775 10 0 HFAELO C[N@H+](CC(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)Cc1ccccn1 ZINC000011820719 132351144 /nfs/dbraw/zinc/35/11/44/132351144.db2.gz WEODYBPNMULZPP-KRWDZBQOSA-N 1 2 407.440 2.712 10 0 HFAELO C[N@@H+](CC(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)Cc1ccccn1 ZINC000011820719 132351147 /nfs/dbraw/zinc/35/11/47/132351147.db2.gz WEODYBPNMULZPP-KRWDZBQOSA-N 1 2 407.440 2.712 10 0 HFAELO O=C(Cc1ccccc1)N1CC[NH+]([C@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036253454 569119726 /nfs/dbraw/zinc/11/97/26/569119726.db2.gz BDVXFNZYOPOXDE-DEOSSOPVSA-N 1 2 420.557 2.644 10 0 HFAELO Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC[C@@H]1c1nnc(C[NH+](C)C)o1 ZINC000583621933 560777366 /nfs/dbraw/zinc/77/73/66/560777366.db2.gz VUFMMIVOSVOCAL-GOSISDBHSA-N 1 2 402.543 2.897 10 0 HFAELO C[NH+](C)Cc1nnc([C@H]2CCCCN2C(=O)c2ccn(-c3ccc(F)cc3F)n2)o1 ZINC000583622060 560777475 /nfs/dbraw/zinc/77/74/75/560777475.db2.gz JAAULWAIPIVLIP-QGZVFWFLSA-N 1 2 416.432 2.963 10 0 HFAELO COC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156931 569101720 /nfs/dbraw/zinc/10/17/20/569101720.db2.gz IQVYNLMCBZIUGE-INIZCTEOSA-N 1 2 413.543 2.873 10 0 HFAELO COC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156931 569101722 /nfs/dbraw/zinc/10/17/22/569101722.db2.gz IQVYNLMCBZIUGE-INIZCTEOSA-N 1 2 413.543 2.873 10 0 HFAELO Cc1ccc(-c2nnc(C[N@@H+]3CCC[C@H](n4ncc(N5CCC5)cc4=O)C3)o2)cc1 ZINC000328604636 569417669 /nfs/dbraw/zinc/41/76/69/569417669.db2.gz KMEAVRAWLGHARQ-SFHVURJKSA-N 1 2 406.490 2.649 10 0 HFAELO Cc1ccc(-c2nnc(C[N@H+]3CCC[C@H](n4ncc(N5CCC5)cc4=O)C3)o2)cc1 ZINC000328604636 569417670 /nfs/dbraw/zinc/41/76/70/569417670.db2.gz KMEAVRAWLGHARQ-SFHVURJKSA-N 1 2 406.490 2.649 10 0 HFAELO