smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[N@H+](CCNC(=[NH2+])NCCc1ccccn1)C1CC1 ZINC000072272575 396129118 /nfs/dbraw/zinc/12/91/18/396129118.db2.gz BIGPGDLFZAXLJL-UHFFFAOYSA-N 2 2 305.426 0.639 50 30 DCEALP COCC[N@@H+](CCNC(=[NH2+])NCCc1ccccn1)C1CC1 ZINC000072272575 396129119 /nfs/dbraw/zinc/12/91/19/396129119.db2.gz BIGPGDLFZAXLJL-UHFFFAOYSA-N 2 2 305.426 0.639 50 30 DCEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000079312939 185164463 /nfs/dbraw/zinc/16/44/63/185164463.db2.gz WOROOAKVCWZNNC-DLBZAZTESA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000079312939 185164464 /nfs/dbraw/zinc/16/44/64/185164464.db2.gz WOROOAKVCWZNNC-DLBZAZTESA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000079312939 185164465 /nfs/dbraw/zinc/16/44/65/185164465.db2.gz WOROOAKVCWZNNC-DLBZAZTESA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000079312939 185164466 /nfs/dbraw/zinc/16/44/66/185164466.db2.gz WOROOAKVCWZNNC-DLBZAZTESA-N 2 2 320.481 0.474 50 30 DCEALP CC1CCC2(CC1)[NH+]=C(N1CC[NH+](C)CC1)NC(=O)C2C#N ZINC000012322844 181749652 /nfs/dbraw/zinc/74/96/52/181749652.db2.gz CAMJBKNKKOEKAP-MFOWVQHXSA-N 2 2 303.410 0.808 50 30 DCEALP C#CC[NH+]1CCC(C(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000065415359 518268826 /nfs/dbraw/zinc/26/88/26/518268826.db2.gz LMIUQYQKIGOBCY-GJZGRUSLSA-N 2 2 307.438 0.557 50 30 DCEALP CC1CCC2(CC1)[NH+]=C(N1CC[NH+](C)CC1)NC(=O)C2C#N ZINC000012322843 395687377 /nfs/dbraw/zinc/68/73/77/395687377.db2.gz CAMJBKNKKOEKAP-UYJPIKCFSA-N 2 2 303.410 0.808 50 30 DCEALP C[N@@H+]1CCc2c(C#N)c(NCC[NH3+])nc(N3CCCC3)c2C1 ZINC000013817532 277187004 /nfs/dbraw/zinc/18/70/04/277187004.db2.gz FRNLCBQUIYGXAO-UHFFFAOYSA-N 2 2 300.410 0.912 50 30 DCEALP C[N@H+]1CCc2c(C#N)c(NCC[NH3+])nc(N3CCCC3)c2C1 ZINC000013817532 277187006 /nfs/dbraw/zinc/18/70/06/277187006.db2.gz FRNLCBQUIYGXAO-UHFFFAOYSA-N 2 2 300.410 0.912 50 30 DCEALP CN(C)C(=[NH2+])NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000170911485 237130574 /nfs/dbraw/zinc/13/05/74/237130574.db2.gz NRKWGGPEGYSIFJ-UHFFFAOYSA-N 2 2 306.410 0.774 50 30 DCEALP C[NH+](C)C1(CNC(=O)c2ccc(C#N)nc2)CC[NH+](C)CC1 ZINC000670466952 547100699 /nfs/dbraw/zinc/10/06/99/547100699.db2.gz QUCWLTORSRWUSQ-UHFFFAOYSA-N 2 2 301.394 0.709 50 30 DCEALP C[NH+](C)CC(=O)N1CC[N@H+](Cc2ccccc2C#N)C[C@@H](O)C1 ZINC000097323976 395757040 /nfs/dbraw/zinc/75/70/40/395757040.db2.gz IITZOLRTIKYNPJ-MRXNPFEDSA-N 2 2 316.405 0.125 50 30 DCEALP C[NH+](C)CC(=O)N1CC[N@@H+](Cc2ccccc2C#N)C[C@@H](O)C1 ZINC000097323976 395757042 /nfs/dbraw/zinc/75/70/42/395757042.db2.gz IITZOLRTIKYNPJ-MRXNPFEDSA-N 2 2 316.405 0.125 50 30 DCEALP [NH2+]=C(NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1)N1CCCCCC1 ZINC000097228074 395756665 /nfs/dbraw/zinc/75/66/65/395756665.db2.gz DSIMLBBLADDTLS-HOTGVXAUSA-N 2 2 324.469 0.914 50 30 DCEALP CC(C)C[N@@H+]1CCO[C@@H](C[NH2+]CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000106620880 415645530 /nfs/dbraw/zinc/64/55/30/415645530.db2.gz XEVUYNJLVGTJBH-DOTOQJQBSA-N 2 2 324.469 0.987 50 30 DCEALP CC(C)C[N@H+]1CCO[C@@H](C[NH2+]CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000106620880 415645536 /nfs/dbraw/zinc/64/55/36/415645536.db2.gz XEVUYNJLVGTJBH-DOTOQJQBSA-N 2 2 324.469 0.987 50 30 DCEALP CCOCCCNC(NCCn1cc[nH+]c1)=[NH+]CCCOC ZINC000089986754 662554420 /nfs/dbraw/zinc/55/44/20/662554420.db2.gz XILLFZUOCOWPLM-UHFFFAOYSA-N 2 2 311.430 0.881 50 30 DCEALP CN(C)C(=[NH+]CC[NH+]1CCN(c2ncccn2)CC1)N(C)C ZINC000252504559 416334534 /nfs/dbraw/zinc/33/45/34/416334534.db2.gz VKNFYPNNFMCAGW-UHFFFAOYSA-N 2 2 305.430 0.078 50 30 DCEALP CC[NH+]1CCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)CC1 ZINC000005790801 181284420 /nfs/dbraw/zinc/28/44/20/181284420.db2.gz UHJQEYFQRJTEOK-CYBMUJFWSA-N 2 2 303.410 0.952 50 30 DCEALP C=C(C)C[NH+]1CCC(NC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000069809438 518604987 /nfs/dbraw/zinc/60/49/87/518604987.db2.gz KWILRCBOLWBBFL-UHFFFAOYSA-N 2 2 310.442 0.658 50 30 DCEALP C[NH+](C)CCC[NH2+]CCCNC(=O)/C(=N\O)c1ccccn1 ZINC000004755700 181148903 /nfs/dbraw/zinc/14/89/03/181148903.db2.gz FYIZVHHLHNVTLQ-RGEXLXHISA-N 2 2 307.398 0.308 50 30 DCEALP C[N@H+](CCO)C[C@@H]1C[NH+](Cc2ccccc2C#N)C[C@@H]1CO ZINC000091593292 193077095 /nfs/dbraw/zinc/07/70/95/193077095.db2.gz AQZNCDAANNSVHE-IAGOWNOFSA-N 2 2 303.406 0.523 50 30 DCEALP C[N@@H+](CCO)C[C@@H]1C[NH+](Cc2ccccc2C#N)C[C@@H]1CO ZINC000091593292 193077096 /nfs/dbraw/zinc/07/70/96/193077096.db2.gz AQZNCDAANNSVHE-IAGOWNOFSA-N 2 2 303.406 0.523 50 30 DCEALP C[NH+](CCO)C[C@@H]1C[N@H+](Cc2ccccc2C#N)C[C@@H]1CO ZINC000091593292 193077097 /nfs/dbraw/zinc/07/70/97/193077097.db2.gz AQZNCDAANNSVHE-IAGOWNOFSA-N 2 2 303.406 0.523 50 30 DCEALP C[NH+](CCO)C[C@@H]1C[N@@H+](Cc2ccccc2C#N)C[C@@H]1CO ZINC000091593292 193077098 /nfs/dbraw/zinc/07/70/98/193077098.db2.gz AQZNCDAANNSVHE-IAGOWNOFSA-N 2 2 303.406 0.523 50 30 DCEALP C[NH+]1CCN(c2c(C#N)c3c(c4nncn42)C[N@H+](C)CC3)CC1 ZINC000013735956 415149959 /nfs/dbraw/zinc/14/99/59/415149959.db2.gz DXHKNZYSUYWLGT-UHFFFAOYSA-N 2 2 311.393 0.341 50 30 DCEALP C[NH+]1CCN(c2c(C#N)c3c(c4nncn42)C[N@@H+](C)CC3)CC1 ZINC000013735956 415149966 /nfs/dbraw/zinc/14/99/66/415149966.db2.gz DXHKNZYSUYWLGT-UHFFFAOYSA-N 2 2 311.393 0.341 50 30 DCEALP COc1ccccc1[C@@H](CNC(=[NH2+])N1CCOCC1)[NH+](C)C ZINC000104155109 415624020 /nfs/dbraw/zinc/62/40/20/415624020.db2.gz PMRWEPKARQZBAK-CQSZACIVSA-N 2 2 306.410 0.945 50 30 DCEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000079312942 185164611 /nfs/dbraw/zinc/16/46/11/185164611.db2.gz WOROOAKVCWZNNC-IAGOWNOFSA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000079312942 185164612 /nfs/dbraw/zinc/16/46/12/185164612.db2.gz WOROOAKVCWZNNC-IAGOWNOFSA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)NC[C@@H](C)CN1CC[NH+](C)CC1 ZINC000079312942 185164613 /nfs/dbraw/zinc/16/46/13/185164613.db2.gz WOROOAKVCWZNNC-IAGOWNOFSA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@@H](C)CN1CC[NH+](C)CC1 ZINC000079312942 185164614 /nfs/dbraw/zinc/16/46/14/185164614.db2.gz WOROOAKVCWZNNC-IAGOWNOFSA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[NH+]1CCC(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000065415360 518268242 /nfs/dbraw/zinc/26/82/42/518268242.db2.gz LMIUQYQKIGOBCY-HUUCEWRRSA-N 2 2 307.438 0.557 50 30 DCEALP C[C@@H]1C[NH+](CCNC(=[NH+]C2CC2)N2CCOCC2)C[C@@H](C)O1 ZINC000072283340 396129735 /nfs/dbraw/zinc/12/97/35/396129735.db2.gz FZYQMFJLGSOLBU-ZIAGYGMSSA-N 2 2 310.442 0.536 50 30 DCEALP [NH2+]=C(NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)N1CCCCCC1 ZINC000097228076 395756440 /nfs/dbraw/zinc/75/64/40/395756440.db2.gz DSIMLBBLADDTLS-JKSUJKDBSA-N 2 2 324.469 0.914 50 30 DCEALP CC(C)C[N@@H+]1CCO[C@@H](C[NH2+]CC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000069517747 415399118 /nfs/dbraw/zinc/39/91/18/415399118.db2.gz XEVUYNJLVGTJBH-RDJZCZTQSA-N 2 2 324.469 0.987 50 30 DCEALP CC(C)C[N@H+]1CCO[C@@H](C[NH2+]CC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000069517747 415399126 /nfs/dbraw/zinc/39/91/26/415399126.db2.gz XEVUYNJLVGTJBH-RDJZCZTQSA-N 2 2 324.469 0.987 50 30 DCEALP C#CC[NH+]1CCN(C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000089888144 395715893 /nfs/dbraw/zinc/71/58/93/395715893.db2.gz ZJOPBVWFQKXNOG-MRXNPFEDSA-N 2 2 322.453 0.304 50 30 DCEALP C#CC[NH+]1CCN(C(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC000089888144 395715897 /nfs/dbraw/zinc/71/58/97/395715897.db2.gz ZJOPBVWFQKXNOG-MRXNPFEDSA-N 2 2 322.453 0.304 50 30 DCEALP C#CC[NH+]1CCN(C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000089888145 395715745 /nfs/dbraw/zinc/71/57/45/395715745.db2.gz ZJOPBVWFQKXNOG-INIZCTEOSA-N 2 2 322.453 0.304 50 30 DCEALP C#CC[NH+]1CCN(C(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC000089888145 395715747 /nfs/dbraw/zinc/71/57/47/395715747.db2.gz ZJOPBVWFQKXNOG-INIZCTEOSA-N 2 2 322.453 0.304 50 30 DCEALP [NH2+]=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)N1CCCCCC1 ZINC000097228073 395756671 /nfs/dbraw/zinc/75/66/71/395756671.db2.gz DSIMLBBLADDTLS-HZPDHXFCSA-N 2 2 324.469 0.914 50 30 DCEALP CC(C)C[N@@H+]1CCO[C@H](C[NH2+]CC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000069517746 528019375 /nfs/dbraw/zinc/01/93/75/528019375.db2.gz XEVUYNJLVGTJBH-WBVHZDCISA-N 2 2 324.469 0.987 50 30 DCEALP CC(C)C[N@H+]1CCO[C@H](C[NH2+]CC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000069517746 528019382 /nfs/dbraw/zinc/01/93/82/528019382.db2.gz XEVUYNJLVGTJBH-WBVHZDCISA-N 2 2 324.469 0.987 50 30 DCEALP [NH2+]=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)N1CCCCCC1 ZINC000097228071 395756533 /nfs/dbraw/zinc/75/65/33/395756533.db2.gz DSIMLBBLADDTLS-CVEARBPZSA-N 2 2 324.469 0.914 50 30 DCEALP COc1ccccc1[C@H](CNC(=[NH2+])N1CCOCC1)[NH+](C)C ZINC000104155105 415623943 /nfs/dbraw/zinc/62/39/43/415623943.db2.gz PMRWEPKARQZBAK-AWEZNQCLSA-N 2 2 306.410 0.945 50 30 DCEALP [NH2+]=C(NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1)NCC1CCC1 ZINC000104160873 415623036 /nfs/dbraw/zinc/62/30/36/415623036.db2.gz AGVCESPRSHXHJD-GJZGRUSLSA-N 2 2 310.442 0.428 50 30 DCEALP N#C[C@@H]1CCC[C@H]([NH2+][C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)C1 ZINC000249037780 303159576 /nfs/dbraw/zinc/15/95/76/303159576.db2.gz TUDXTJRJNZJNAY-PMPSAXMXSA-N 2 2 320.437 0.591 50 30 DCEALP CC[NH+]1CCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)CC1 ZINC000005790802 181284189 /nfs/dbraw/zinc/28/41/89/181284189.db2.gz UHJQEYFQRJTEOK-ZDUSSCGKSA-N 2 2 303.410 0.952 50 30 DCEALP [NH2+]=C(NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)NCC1CCC1 ZINC000104160875 415624175 /nfs/dbraw/zinc/62/41/75/415624175.db2.gz AGVCESPRSHXHJD-LSDHHAIUSA-N 2 2 310.442 0.428 50 30 DCEALP C=CCNC(NCc1cccnc1)=[NH+]CC[NH+]1CCOCC1 ZINC000073359047 396144791 /nfs/dbraw/zinc/14/47/91/396144791.db2.gz OMHWRPBIVUJVLJ-UHFFFAOYSA-N 2 2 303.410 0.635 50 30 DCEALP N#C[C@@H]1CCC[C@H]([NH2+][C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)C1 ZINC000193003342 416313302 /nfs/dbraw/zinc/31/33/02/416313302.db2.gz TUDXTJRJNZJNAY-OWCLPIDISA-N 2 2 320.437 0.591 50 30 DCEALP [NH2+]=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)NCC1CCC1 ZINC000104160870 415624074 /nfs/dbraw/zinc/62/40/74/415624074.db2.gz AGVCESPRSHXHJD-HUUCEWRRSA-N 2 2 310.442 0.428 50 30 DCEALP C[NH+](C)CCC[NH2+]CCCNC(=O)/C(=N\O)c1ccccc1 ZINC000005068192 181200455 /nfs/dbraw/zinc/20/04/55/181200455.db2.gz VZSFFUYSIDEDKS-CYVLTUHYSA-N 2 2 306.410 0.913 50 30 DCEALP C[NH+](C)CCCNc1c(C#N)c2c(c3nncn31)C[N@H+](C)CC2 ZINC000013691048 395688749 /nfs/dbraw/zinc/68/87/49/395688749.db2.gz OEVISCLVXLXPBX-UHFFFAOYSA-N 2 2 313.409 0.952 50 30 DCEALP C[NH+](C)CCCNc1c(C#N)c2c(c3nncn31)C[N@@H+](C)CC2 ZINC000013691048 395688750 /nfs/dbraw/zinc/68/87/50/395688750.db2.gz OEVISCLVXLXPBX-UHFFFAOYSA-N 2 2 313.409 0.952 50 30 DCEALP CC(C)C[N@@H+]1CCO[C@H](C[NH2+]CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000106620882 415646049 /nfs/dbraw/zinc/64/60/49/415646049.db2.gz XEVUYNJLVGTJBH-NVXWUHKLSA-N 2 2 324.469 0.987 50 30 DCEALP CC(C)C[N@H+]1CCO[C@H](C[NH2+]CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000106620882 415646052 /nfs/dbraw/zinc/64/60/52/415646052.db2.gz XEVUYNJLVGTJBH-NVXWUHKLSA-N 2 2 324.469 0.987 50 30 DCEALP C#CC[N@H+]1CCCC[C@H]1C(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000079310647 185164429 /nfs/dbraw/zinc/16/44/29/185164429.db2.gz WOROOAKVCWZNNC-IRXDYDNUSA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000079310647 185164430 /nfs/dbraw/zinc/16/44/30/185164430.db2.gz WOROOAKVCWZNNC-IRXDYDNUSA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@H+]1CCCC[C@H]1C(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000079310647 185164431 /nfs/dbraw/zinc/16/44/31/185164431.db2.gz WOROOAKVCWZNNC-IRXDYDNUSA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000079310647 185164432 /nfs/dbraw/zinc/16/44/32/185164432.db2.gz WOROOAKVCWZNNC-IRXDYDNUSA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@H+]1CCCC[C@H]1C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000079312935 185164567 /nfs/dbraw/zinc/16/45/67/185164567.db2.gz WOROOAKVCWZNNC-SJORKVTESA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000079312935 185164568 /nfs/dbraw/zinc/16/45/68/185164568.db2.gz WOROOAKVCWZNNC-SJORKVTESA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@H+]1CCCC[C@H]1C(=O)NC[C@@H](C)CN1CC[NH+](C)CC1 ZINC000079312935 185164569 /nfs/dbraw/zinc/16/45/69/185164569.db2.gz WOROOAKVCWZNNC-SJORKVTESA-N 2 2 320.481 0.474 50 30 DCEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@@H](C)CN1CC[NH+](C)CC1 ZINC000079312935 185164570 /nfs/dbraw/zinc/16/45/70/185164570.db2.gz WOROOAKVCWZNNC-SJORKVTESA-N 2 2 320.481 0.474 50 30 DCEALP N#C[C@@H]1CCC[C@@H]([NH2+][C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)C1 ZINC000193003312 416313097 /nfs/dbraw/zinc/31/30/97/416313097.db2.gz TUDXTJRJNZJNAY-BZUAXINKSA-N 2 2 320.437 0.591 50 30 DCEALP C#CC[NH+]1CCC(C(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000065415358 518267772 /nfs/dbraw/zinc/26/77/72/518267772.db2.gz LMIUQYQKIGOBCY-GASCZTMLSA-N 2 2 307.438 0.557 50 30 DCEALP C#CC[NH+]1CCC(C(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000065415358 518267785 /nfs/dbraw/zinc/26/77/85/518267785.db2.gz LMIUQYQKIGOBCY-GASCZTMLSA-N 2 2 307.438 0.557 50 30 DCEALP C[NH+](C)CC(=O)N1CC[N@H+](Cc2ccccc2C#N)C[C@H](O)C1 ZINC000097323975 395757182 /nfs/dbraw/zinc/75/71/82/395757182.db2.gz IITZOLRTIKYNPJ-INIZCTEOSA-N 2 2 316.405 0.125 50 30 DCEALP C[NH+](C)CC(=O)N1CC[N@@H+](Cc2ccccc2C#N)C[C@H](O)C1 ZINC000097323975 395757183 /nfs/dbraw/zinc/75/71/83/395757183.db2.gz IITZOLRTIKYNPJ-INIZCTEOSA-N 2 2 316.405 0.125 50 30 DCEALP C[NH+](C)CCC[N@H+](C)CCC[NH+](C)CCCNC(=O)/C=N\O ZINC000004996921 395682647 /nfs/dbraw/zinc/68/26/47/395682647.db2.gz PURLMGIPJHBORD-VKAVYKQESA-N 3 2 315.462 0.158 50 30 DCEALP C[NH+](C)CCC[N@@H+](C)CCC[NH+](C)CCCNC(=O)/C=N\O ZINC000004996921 395682648 /nfs/dbraw/zinc/68/26/48/395682648.db2.gz PURLMGIPJHBORD-VKAVYKQESA-N 3 2 315.462 0.158 50 30 DCEALP C[NH+](C)CCC[NH+](C)CCC[N@H+](C)CCCNC(=O)/C=N\O ZINC000004996921 395682649 /nfs/dbraw/zinc/68/26/49/395682649.db2.gz PURLMGIPJHBORD-VKAVYKQESA-N 3 2 315.462 0.158 50 30 DCEALP C[NH+](C)CCC[NH+](C)CCC[N@@H+](C)CCCNC(=O)/C=N\O ZINC000004996921 395682650 /nfs/dbraw/zinc/68/26/50/395682650.db2.gz PURLMGIPJHBORD-VKAVYKQESA-N 3 2 315.462 0.158 50 30 DCEALP C[C@@H]1C[N@@H+](CCNC(=[NH+]C2CC2)N2CCOCC2)C[C@H](C)O1 ZINC000072283338 396129931 /nfs/dbraw/zinc/12/99/31/396129931.db2.gz FZYQMFJLGSOLBU-OKILXGFUSA-N 2 2 310.442 0.536 50 30 DCEALP C[C@@H]1C[N@H+](CCNC(=[NH+]C2CC2)N2CCOCC2)C[C@H](C)O1 ZINC000072283338 396129934 /nfs/dbraw/zinc/12/99/34/396129934.db2.gz FZYQMFJLGSOLBU-OKILXGFUSA-N 2 2 310.442 0.536 50 30 DCEALP C[NH+]1CCN(c2ccc(/C=[NH+]/NC(N)=S)cc2[N+](=O)[O-])CC1 ZINC000005015074 415128549 /nfs/dbraw/zinc/12/85/49/415128549.db2.gz IJTMYDCKEPZMKZ-OQLLNIDSSA-N 2 2 322.394 0.514 50 30 DCEALP [NH2+]=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)NCC1CCC1 ZINC000104160867 415624146 /nfs/dbraw/zinc/62/41/46/415624146.db2.gz AGVCESPRSHXHJD-CABCVRRESA-N 2 2 310.442 0.428 50 30 DCEALP N#C[C@@H]1CCC[C@@H]([NH2+][C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)C1 ZINC000249037778 294815744 /nfs/dbraw/zinc/81/57/44/294815744.db2.gz TUDXTJRJNZJNAY-OAGGEKHMSA-N 2 2 320.437 0.591 50 30 DCEALP