smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(OCC[NH+]2CCC(N3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000104069363 138299622 /nfs/dbraw/zinc/29/96/22/138299622.db2.gz XYDBCFWQYCFLEQ-SFHVURJKSA-N 2 1 342.443 1.351 50 30 EDEAMP C[NH+]=C(NCc1noc(C)n1)N1CC[C@@H]([N@@H+](C)Cc2ccccc2)C1 ZINC000088925595 441525361 /nfs/dbraw/zinc/52/53/61/441525361.db2.gz HFFXLUCFNWGFQQ-MRXNPFEDSA-N 2 1 342.447 1.660 50 30 EDEAMP C[NH+]=C(NCc1ncnn1C)N1CC[C@@H]([N@@H+](C)Cc2ccccc2)C1 ZINC000086665576 441473503 /nfs/dbraw/zinc/47/35/03/441473503.db2.gz FLGGOLPBXLALBD-MRXNPFEDSA-N 2 1 341.463 1.097 50 30 EDEAMP CC[NH+]=C(NCC#Cc1ccccc1)NCC[NH+]1CCC(OC)CC1 ZINC000096484811 442140514 /nfs/dbraw/zinc/14/05/14/442140514.db2.gz KBNJLZLWNFDNHN-UHFFFAOYSA-N 2 1 342.487 1.704 50 30 EDEAMP CN1CC[N@@H+](CCCNC(=[NH2+])N2CCOCC2)[C@@H](c2ccccc2)C1 ZINC000195529964 443029276 /nfs/dbraw/zinc/02/92/76/443029276.db2.gz WPPGAFARMPZHSO-GOSISDBHSA-N 2 1 345.491 1.012 50 30 EDEAMP C[N@H+]1CCN(CCCNC(=[NH2+])N2CCOCC2)[C@@H](c2ccccc2)C1 ZINC000195529964 443029281 /nfs/dbraw/zinc/02/92/81/443029281.db2.gz WPPGAFARMPZHSO-GOSISDBHSA-N 2 1 345.491 1.012 50 30 EDEAMP CCN1CC[NH+](Cc2ccccc2CNC(=[NH2+])N(C)C2CC2)CC1 ZINC000225574305 443112743 /nfs/dbraw/zinc/11/27/43/443112743.db2.gz ZKEUSJZUIKMEGG-UHFFFAOYSA-N 2 1 329.492 1.733 50 30 EDEAMP C#CCC[NH+]1CCN(C(=O)c2cnn(CC[NH+]3CCCCC3)c2)CC1 ZINC000095404131 526728174 /nfs/dbraw/zinc/72/81/74/526728174.db2.gz WSYCWJHYYKPJLD-UHFFFAOYSA-N 2 1 343.475 1.150 50 30 EDEAMP C#CC[NH+]1CCC(C(=O)NCC[N@@H+]2CCc3sccc3C2)CC1 ZINC000065415458 258012256 /nfs/dbraw/zinc/01/22/56/258012256.db2.gz QNSJCLFDTISCAP-UHFFFAOYSA-N 2 1 331.485 1.568 50 30 EDEAMP C#CC[NH+]1CCC(C(=O)NCC[N@H+]2CCc3sccc3C2)CC1 ZINC000065415458 258012258 /nfs/dbraw/zinc/01/22/58/258012258.db2.gz QNSJCLFDTISCAP-UHFFFAOYSA-N 2 1 331.485 1.568 50 30 EDEAMP CC[NH+]=C(NCc1ccsc1)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000095439092 275803840 /nfs/dbraw/zinc/80/38/40/275803840.db2.gz GBXJAYZOHQBXJD-INIZCTEOSA-N 2 1 336.505 1.868 50 30 EDEAMP CC[N@H+](C)C[C@@H]1C[NH+](Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CO ZINC000091644225 218038208 /nfs/dbraw/zinc/03/82/08/218038208.db2.gz YSKSLQIWPNCYQJ-WOJBJXKFSA-N 2 1 344.499 1.801 50 30 EDEAMP CC[N@@H+](C)C[C@@H]1C[NH+](Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CO ZINC000091644225 218038210 /nfs/dbraw/zinc/03/82/10/218038210.db2.gz YSKSLQIWPNCYQJ-WOJBJXKFSA-N 2 1 344.499 1.801 50 30 EDEAMP CC[NH+](C)C[C@@H]1C[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CO ZINC000091644225 218038213 /nfs/dbraw/zinc/03/82/13/218038213.db2.gz YSKSLQIWPNCYQJ-WOJBJXKFSA-N 2 1 344.499 1.801 50 30 EDEAMP CC[NH+](C)C[C@@H]1C[N@@H+](Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CO ZINC000091644225 218038215 /nfs/dbraw/zinc/03/82/15/218038215.db2.gz YSKSLQIWPNCYQJ-WOJBJXKFSA-N 2 1 344.499 1.801 50 30 EDEAMP [NH2+]=C(NCCc1[nH+]ccn1Cc1ccccc1)N1CCSCC1 ZINC000225546198 443111848 /nfs/dbraw/zinc/11/18/48/443111848.db2.gz KJTZTFXQPMMWHF-UHFFFAOYSA-N 2 1 329.473 1.837 50 30 EDEAMP [NH2+]=C(NCc1ccco1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000058159564 441154249 /nfs/dbraw/zinc/15/42/49/441154249.db2.gz YCQQRTQBMBWRPD-UHFFFAOYSA-N 2 1 328.416 1.716 50 30 EDEAMP CC[NH+]=C(NCCc1ccco1)NC[C@@H]1C[N@@H+]2CCCC[C@H]2CO1 ZINC000253370410 443051501 /nfs/dbraw/zinc/05/15/01/443051501.db2.gz QKQLANXMQLAIEB-DOTOQJQBSA-N 2 1 334.464 1.631 50 30 EDEAMP CC[NH+]=C(NCCc1ccco1)NC[C@@H]1C[N@H+]2CCCC[C@H]2CO1 ZINC000253370410 443051503 /nfs/dbraw/zinc/05/15/03/443051503.db2.gz QKQLANXMQLAIEB-DOTOQJQBSA-N 2 1 334.464 1.631 50 30 EDEAMP CC[N@H+]1CC[C@H](NC(NCc2cccc(N(C)C)n2)=[NH+]C)C[C@H]1C ZINC000239636998 443200534 /nfs/dbraw/zinc/20/05/34/443200534.db2.gz BIENHSWVTNWOHW-CABCVRRESA-N 2 1 332.496 1.685 50 30 EDEAMP CC[NH+]=C(NC[C@@H]1CCC[N@@H+](C)C1)NC[C@H]1COc2ccccc2O1 ZINC000252512002 443039489 /nfs/dbraw/zinc/03/94/89/443039489.db2.gz LEPWSQDAICAYSO-HOTGVXAUSA-N 2 1 346.475 1.723 50 30 EDEAMP CC[NH+]=C(NCC[NH+]1CCC(OC)CC1)NCc1cnc(C)s1 ZINC000097229802 219000382 /nfs/dbraw/zinc/00/03/82/219000382.db2.gz CBUULGDMHHFIIV-UHFFFAOYSA-N 2 1 339.509 1.617 50 30 EDEAMP C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCC(OCC[NH+](C)C)CC1 ZINC000072280919 441219477 /nfs/dbraw/zinc/21/94/77/441219477.db2.gz OWLCEFUEMQLMTF-HNNXBMFYSA-N 2 1 344.459 1.928 50 30 EDEAMP C=CCNC(=O)[C@@H](C)[NH+](C)CCCC[N@H+](C)[C@H](C)C(=O)NCC=C ZINC000106801543 441373719 /nfs/dbraw/zinc/37/37/19/441373719.db2.gz WDLMLIBBUUNMAE-HZPDHXFCSA-N 2 1 338.496 1.012 50 30 EDEAMP C[NH+]=C(NCCC1=CCOCC1)NC[C@@H]1C[N@@H+](CC(C)C)CCO1 ZINC000097021333 442156390 /nfs/dbraw/zinc/15/63/90/442156390.db2.gz UYUAYBPQKIICAW-QGZVFWFLSA-N 2 1 338.496 1.245 50 30 EDEAMP N#Cc1ccc(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cc1 ZINC000095380485 283143955 /nfs/dbraw/zinc/14/39/55/283143955.db2.gz UTXGMCCWUADLCR-QZTJIDSGSA-N 2 1 329.444 1.055 50 30 EDEAMP N#Cc1ccc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cc1 ZINC000095380485 283143956 /nfs/dbraw/zinc/14/39/56/283143956.db2.gz UTXGMCCWUADLCR-QZTJIDSGSA-N 2 1 329.444 1.055 50 30 EDEAMP C[NH+]=C(NCc1noc(C)n1)N1CC[C@H]([N@@H+](C)Cc2ccccc2)C1 ZINC000088925592 441525485 /nfs/dbraw/zinc/52/54/85/441525485.db2.gz HFFXLUCFNWGFQQ-INIZCTEOSA-N 2 1 342.447 1.660 50 30 EDEAMP CC[NH+]=C(NCCc1ccco1)NC[C@@H]1C[N@@H+]2CCCC[C@@H]2CO1 ZINC000097377506 442192317 /nfs/dbraw/zinc/19/23/17/442192317.db2.gz QKQLANXMQLAIEB-NVXWUHKLSA-N 2 1 334.464 1.631 50 30 EDEAMP CC[NH+]=C(NCCc1ccco1)NC[C@@H]1C[N@H+]2CCCC[C@@H]2CO1 ZINC000097377506 442192322 /nfs/dbraw/zinc/19/23/22/442192322.db2.gz QKQLANXMQLAIEB-NVXWUHKLSA-N 2 1 334.464 1.631 50 30 EDEAMP [NH2+]=C(NC[C@H]1CCCO1)NC[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000230076287 443133094 /nfs/dbraw/zinc/13/30/94/443133094.db2.gz QXPNEJCLCHMQFR-QZTJIDSGSA-N 2 1 330.476 1.982 50 30 EDEAMP N#Cc1cccc(C[N@H+]2C[C@@H](COc3ccncc3)[C@H](C(N)=O)C2)c1 ZINC000257186755 443119626 /nfs/dbraw/zinc/11/96/26/443119626.db2.gz KSNZBYBZZBKYTL-FUHWJXTLSA-N 2 1 336.395 1.566 50 30 EDEAMP CCS[C@@H]1CCC[C@H](NC(NC[C@H]2C[N@@H+](C)CCN2C)=[NH+]C)C1 ZINC000253370882 443051346 /nfs/dbraw/zinc/05/13/46/443051346.db2.gz XNRSHQGLMCWUFD-HRCADAONSA-N 2 1 341.569 1.462 50 30 EDEAMP CC[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000095410944 528830177 /nfs/dbraw/zinc/83/01/77/528830177.db2.gz NPXQWEHWIWGQLH-TWMKSMIVSA-N 2 1 334.508 1.839 50 30 EDEAMP N#Cc1ccc(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)cc1 ZINC000095362907 218295200 /nfs/dbraw/zinc/29/52/00/218295200.db2.gz UXIIAYKFHCFABE-WOJBJXKFSA-N 2 1 343.471 1.303 50 30 EDEAMP N#Cc1ccc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)cc1 ZINC000095362907 218295202 /nfs/dbraw/zinc/29/52/02/218295202.db2.gz UXIIAYKFHCFABE-WOJBJXKFSA-N 2 1 343.471 1.303 50 30 EDEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCOc2cccc(C#N)c2)CC1 ZINC000069979396 441100729 /nfs/dbraw/zinc/10/07/29/441100729.db2.gz NCJPJIBKUIHURN-MRXNPFEDSA-N 2 1 331.460 1.962 50 30 EDEAMP C#Cc1ccc(C[N@@H+]2CCN(C3CC[NH+](C)CC3)[C@@H](CCO)C2)cc1 ZINC000020778829 212172222 /nfs/dbraw/zinc/17/22/22/212172222.db2.gz FOKBJQBBPAHVOK-NRFANRHFSA-N 2 1 341.499 1.631 50 30 EDEAMP C[N@@H+]1CCC[C@H](C(=O)NCC#CC[NH+]2CCc3ccccc3C2)C1 ZINC000085470591 441443225 /nfs/dbraw/zinc/44/32/25/441443225.db2.gz KHQJHUKDNKOUTI-IBGZPJMESA-N 2 1 325.456 1.506 50 30 EDEAMP C[N@H+]1CCC[C@H](C(=O)NCC#CC[NH+]2CCc3ccccc3C2)C1 ZINC000085470591 441443229 /nfs/dbraw/zinc/44/32/29/441443229.db2.gz KHQJHUKDNKOUTI-IBGZPJMESA-N 2 1 325.456 1.506 50 30 EDEAMP C[NH+]1CCC[C@H](C(=O)NCC#CC[N@@H+]2CCc3ccccc3C2)C1 ZINC000085470591 441443232 /nfs/dbraw/zinc/44/32/32/441443232.db2.gz KHQJHUKDNKOUTI-IBGZPJMESA-N 2 1 325.456 1.506 50 30 EDEAMP C[NH+]1CCC[C@H](C(=O)NCC#CC[N@H+]2CCc3ccccc3C2)C1 ZINC000085470591 441443235 /nfs/dbraw/zinc/44/32/35/441443235.db2.gz KHQJHUKDNKOUTI-IBGZPJMESA-N 2 1 325.456 1.506 50 30 EDEAMP N#Cc1cccc(C[N@@H+]2CC[C@H](CNC(=O)C3CC[NH2+]CC3)C2)c1 ZINC000067714512 215193317 /nfs/dbraw/zinc/19/33/17/215193317.db2.gz LMBFAHZRQNXFPD-QGZVFWFLSA-N 2 1 326.444 1.496 50 30 EDEAMP C[NH+](C)C[C@H]1C[C@H](CO)C[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000091679595 441729103 /nfs/dbraw/zinc/72/91/03/441729103.db2.gz VAUIMBSWZROTGY-UXHICEINSA-N 2 1 344.499 1.801 50 30 EDEAMP C[NH+](C)C[C@H]1C[C@H](CO)C[N@@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000091679595 441729108 /nfs/dbraw/zinc/72/91/08/441729108.db2.gz VAUIMBSWZROTGY-UXHICEINSA-N 2 1 344.499 1.801 50 30 EDEAMP COC[C@@H](C)NC(=[NH2+])NC[C@@H](c1ccccc1OC)[NH+]1CCCC1 ZINC000071847204 277244341 /nfs/dbraw/zinc/24/43/41/277244341.db2.gz JVBPHCWONDSTKE-ZBFHGGJFSA-N 2 1 334.464 1.771 50 30 EDEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCOc2cccc(C#N)c2)CC1 ZINC000069979393 441100414 /nfs/dbraw/zinc/10/04/14/441100414.db2.gz NCJPJIBKUIHURN-INIZCTEOSA-N 2 1 331.460 1.962 50 30 EDEAMP C=CCNC(NCCC[NH+]1CCOCC1)=[NH+]CCCCCOC ZINC000071804097 441158044 /nfs/dbraw/zinc/15/80/44/441158044.db2.gz YZKORIAWNPTTCP-UHFFFAOYSA-N 2 1 326.485 1.247 50 30 EDEAMP CC[NH+]=C(NCc1cccs1)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000096484798 442140904 /nfs/dbraw/zinc/14/09/04/442140904.db2.gz DYSFSPPEMYBYNT-HNNXBMFYSA-N 2 1 336.505 1.868 50 30 EDEAMP C#CC[NH+]1CCC(C(=O)N[C@@H]2CC[N@H+](CCCOCC)C[C@H]2C)CC1 ZINC000079361206 217216268 /nfs/dbraw/zinc/21/62/68/217216268.db2.gz YVUPXLNKIVYOQJ-IEBWSBKVSA-N 2 1 349.519 1.585 50 30 EDEAMP COc1ccc([C@H]2[C@H](CNC(=[NH2+])N3CCOCC3)CCC[N@H+]2C)cc1 ZINC000097227328 442188587 /nfs/dbraw/zinc/18/85/87/442188587.db2.gz MFKJIBBTHLQIOJ-WMZOPIPTSA-N 2 1 346.475 1.725 50 30 EDEAMP C[NH+]=C(NC[C@H]1C[N@@H+](C)CCN1C)N1CCC2(C1)CCC(C)CC2 ZINC000088852125 441525341 /nfs/dbraw/zinc/52/53/41/441525341.db2.gz FRDNDYKTMACPQV-HFCFLWKCSA-N 2 1 335.540 1.710 50 30 EDEAMP C[NH+]=C(NCCNC(=O)C1CC1)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000096404103 276842183 /nfs/dbraw/zinc/84/21/83/276842183.db2.gz OELISXWFKVFYPO-HNNXBMFYSA-N 2 1 347.463 1.108 50 30 EDEAMP C=CCNC(=[NH+]CCCC[N@H+](C)C(C)C)N1CCN(C(C)=O)CC1 ZINC000075583199 441535587 /nfs/dbraw/zinc/53/55/87/441535587.db2.gz MJOXSSLGGCYPJE-UHFFFAOYSA-N 2 1 337.512 1.403 50 30 EDEAMP C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCC(OCC[NH+](C)C)CC1 ZINC000072280920 441219621 /nfs/dbraw/zinc/21/96/21/441219621.db2.gz OWLCEFUEMQLMTF-OAHLLOKOSA-N 2 1 344.459 1.928 50 30 EDEAMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1ccc(-n2cccn2)cc1 ZINC000075583752 441536792 /nfs/dbraw/zinc/53/67/92/441536792.db2.gz JLZQUOGRQWRWQN-KRWDZBQOSA-N 2 1 326.448 1.761 50 30 EDEAMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1Cn1cccn1 ZINC000069921327 203063199 /nfs/dbraw/zinc/06/31/99/203063199.db2.gz RGMAEWVVJJLRRP-GOSISDBHSA-N 2 1 340.475 1.820 50 30 EDEAMP CC[NH+]=C(N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000245338661 443220270 /nfs/dbraw/zinc/22/02/70/443220270.db2.gz NPXQWEHWIWGQLH-YYIAUSFCSA-N 2 1 334.508 1.839 50 30 EDEAMP C[N@H+]1CCCN(C[C@@H]2C[NH+](Cc3ccc(C#N)cc3)C[C@@H]2CO)CC1 ZINC000091932687 441755263 /nfs/dbraw/zinc/75/52/63/441755263.db2.gz RWUGNHHQFLQFBW-WOJBJXKFSA-N 2 1 342.487 1.236 50 30 EDEAMP C[NH+]1CCCN(C[C@@H]2C[N@H+](Cc3ccc(C#N)cc3)C[C@@H]2CO)CC1 ZINC000091932687 441755273 /nfs/dbraw/zinc/75/52/73/441755273.db2.gz RWUGNHHQFLQFBW-WOJBJXKFSA-N 2 1 342.487 1.236 50 30 EDEAMP C[NH+]1CCCN(C[C@@H]2C[N@@H+](Cc3ccc(C#N)cc3)C[C@@H]2CO)CC1 ZINC000091932687 441755277 /nfs/dbraw/zinc/75/52/77/441755277.db2.gz RWUGNHHQFLQFBW-WOJBJXKFSA-N 2 1 342.487 1.236 50 30 EDEAMP C[NH+]=C(NCCCCCOC)NC[C@@H]1C[N@@H+](CC(C)C)CCO1 ZINC000072285638 441220464 /nfs/dbraw/zinc/22/04/64/441220464.db2.gz CWYPKZCJLLHDOO-MRXNPFEDSA-N 2 1 328.501 1.325 50 30 EDEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCOc2ccc(C#N)cc2)CC1 ZINC000069901787 442072033 /nfs/dbraw/zinc/07/20/33/442072033.db2.gz HOXYSTUTNDDICR-INIZCTEOSA-N 2 1 331.460 1.962 50 30 EDEAMP C#CC[N@H+]1CCCC[C@H]1C(=O)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000069264968 441912920 /nfs/dbraw/zinc/91/29/20/441912920.db2.gz ZESMXKMRBZATEI-IBGZPJMESA-N 2 1 343.471 1.731 50 30 EDEAMP C#CC[N@@H+]1CCCC[C@H]1C(=O)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000069264968 441912925 /nfs/dbraw/zinc/91/29/25/441912925.db2.gz ZESMXKMRBZATEI-IBGZPJMESA-N 2 1 343.471 1.731 50 30 EDEAMP [NH2+]=C(NCCCc1nc2ccccc2[nH]1)NCCC[NH+]1CCOCC1 ZINC000071847241 441168573 /nfs/dbraw/zinc/16/85/73/441168573.db2.gz VLLVBXBWUZVVHT-UHFFFAOYSA-N 2 1 344.463 1.122 50 30 EDEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCOc2ccc(C#N)cc2)CC1 ZINC000069901791 442071553 /nfs/dbraw/zinc/07/15/53/442071553.db2.gz HOXYSTUTNDDICR-MRXNPFEDSA-N 2 1 331.460 1.962 50 30 EDEAMP CC[N@H+]1CCC[C@@H]1CNC(NCc1cccnc1OCCOC)=[NH+]C ZINC000073664951 708020663 /nfs/dbraw/zinc/02/06/63/708020663.db2.gz FVTFHDIXSAQIMK-MRXNPFEDSA-N 2 1 349.479 1.256 50 30 EDEAMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1Cn1cccn1 ZINC000069921333 442075871 /nfs/dbraw/zinc/07/58/71/442075871.db2.gz RGMAEWVVJJLRRP-SFHVURJKSA-N 2 1 340.475 1.820 50 30 EDEAMP C=CCn1cc(C[N@@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CC[NH2+]C)C2)cn1 ZINC000072440612 216234979 /nfs/dbraw/zinc/23/49/79/216234979.db2.gz FICHJGNYUVUEPV-DLBZAZTESA-N 2 1 331.464 1.101 50 30 EDEAMP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCN1C)N1CCC2(C1)CCC(C)CC2 ZINC000088852122 441525071 /nfs/dbraw/zinc/52/50/71/441525071.db2.gz FRDNDYKTMACPQV-TVRKMHQQSA-N 2 1 335.540 1.710 50 30 EDEAMP CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@@H+](C)CC1CC[NH+](CCO)CC1 ZINC000069950963 441095905 /nfs/dbraw/zinc/09/59/05/441095905.db2.gz MOFMKNRGUIPERH-YJBOKZPZSA-N 2 1 338.496 1.065 50 30 EDEAMP C[NH+]=C(NCCCCCOC)NC[C@H]1C[N@@H+](CC(C)C)CCO1 ZINC000072285639 441220300 /nfs/dbraw/zinc/22/03/00/441220300.db2.gz CWYPKZCJLLHDOO-INIZCTEOSA-N 2 1 328.501 1.325 50 30 EDEAMP C=CC[NH2+]Cc1cccc(OC[C@H](O)C[NH+]2CCN(CC)CC2)c1 ZINC000020512522 518956161 /nfs/dbraw/zinc/95/61/61/518956161.db2.gz RUDAVSPYCJGIEN-GOSISDBHSA-N 2 1 333.476 1.339 50 30 EDEAMP C[NH2+]CCN1C(=O)CC[C@H]2C[N@H+](Cc3ccccc3C#N)CC[C@H]21 ZINC000072478050 216257430 /nfs/dbraw/zinc/25/74/30/216257430.db2.gz IFGQWIORVUZRAV-ZWKOTPCHSA-N 2 1 326.444 1.591 50 30 EDEAMP C[N@H+]1CCC[C@H](CNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000195535115 443030705 /nfs/dbraw/zinc/03/07/05/443030705.db2.gz OSWWAPMZSCIQIH-OAHLLOKOSA-N 2 1 333.455 1.604 50 30 EDEAMP CC[N@H+]1CC[C@@H](CNC(=[NH2+])N2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000253419578 443064079 /nfs/dbraw/zinc/06/40/79/443064079.db2.gz CMOHUKNQYOPKJL-AWEZNQCLSA-N 2 1 339.484 1.196 50 30 EDEAMP N#Cc1ccc(OCC[NH+]2CCC(N3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000104069356 138299631 /nfs/dbraw/zinc/29/96/31/138299631.db2.gz XYDBCFWQYCFLEQ-GOSISDBHSA-N 2 1 342.443 1.351 50 30 EDEAMP COc1ccc([C@@H](CNC(=[NH2+])N2CCOCC2)[NH+]2CCCCC2)cc1 ZINC000097212319 442187364 /nfs/dbraw/zinc/18/73/64/442187364.db2.gz FSVBYAXNZATXDU-GOSISDBHSA-N 2 1 346.475 1.869 50 30 EDEAMP COC[C@H](C)NC(=[NH2+])NC[C@H](c1ccccc1OC)[NH+]1CCCC1 ZINC000071847205 441168782 /nfs/dbraw/zinc/16/87/82/441168782.db2.gz JVBPHCWONDSTKE-GOEBONIOSA-N 2 1 334.464 1.771 50 30 EDEAMP C=CCN1CC[C@]2(CN(C3CC[NH+](CC)CC3)CC[N@H+]2C)CCC1=O ZINC000091548346 218020579 /nfs/dbraw/zinc/02/05/79/218020579.db2.gz HBLCDBAKKRPVMC-FQEVSTJZSA-N 2 1 348.535 1.655 50 30 EDEAMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCCCn1c(C)cccc1=O ZINC000069983095 441101392 /nfs/dbraw/zinc/10/13/92/441101392.db2.gz YZGOOLVTEVXQHU-INIZCTEOSA-N 2 1 333.480 1.326 50 30 EDEAMP CC[NH+]=C(NC[C@@H](C)CN1CC[NH+](CC)CC1)N1CCC(C)CC1 ZINC000072283459 441220655 /nfs/dbraw/zinc/22/06/55/441220655.db2.gz BBPWMDCBRDOJDB-GOSISDBHSA-N 2 1 337.556 1.957 50 30 EDEAMP CC[N@H+]1CCC[C@H]1CNC(NCc1cccnc1OCCOC)=[NH+]C ZINC000073664955 708020880 /nfs/dbraw/zinc/02/08/80/708020880.db2.gz FVTFHDIXSAQIMK-INIZCTEOSA-N 2 1 349.479 1.256 50 30 EDEAMP CNC(=O)C[NH+]1CCC(C[N@@H+](C)CCOc2ccc(C#N)cc2)CC1 ZINC000072291855 441223099 /nfs/dbraw/zinc/22/30/99/441223099.db2.gz AVPFCTBYOIVXAA-UHFFFAOYSA-N 2 1 344.459 1.327 50 30 EDEAMP C=CCc1cc([C@H]2[NH2+][C@](CO)(CCO)[C@H]3C[N@H+](C)C[C@H]32)ccc1OC ZINC000065536174 441454392 /nfs/dbraw/zinc/45/43/92/441454392.db2.gz ZAJIEKCBIJGXFL-BWPNAZKDSA-N 2 1 346.471 1.359 50 30 EDEAMP C=CCc1cc([C@H]2[NH2+][C@](CO)(CCO)[C@H]3C[N@@H+](C)C[C@H]32)ccc1OC ZINC000065536174 441454395 /nfs/dbraw/zinc/45/43/95/441454395.db2.gz ZAJIEKCBIJGXFL-BWPNAZKDSA-N 2 1 346.471 1.359 50 30 EDEAMP C[NH+]=C(NCC(C1CC1)C1CC1)N1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000086536369 485591118 /nfs/dbraw/zinc/59/11/18/485591118.db2.gz AJIGEFBZQSIIMU-HNNXBMFYSA-N 2 1 334.508 1.652 50 30 EDEAMP [NH2+]=C(NCc1ccccc1C[NH+]1CCOCC1)NC[C@@H]1CCCO1 ZINC000058154489 214483156 /nfs/dbraw/zinc/48/31/56/214483156.db2.gz FAUZLUSHHWAFAS-KRWDZBQOSA-N 2 1 332.448 1.102 50 30 EDEAMP Fc1ccccc1CNC(NCCC[NH+]1CCOCC1)=[NH+]C1CC1 ZINC000075583280 441535825 /nfs/dbraw/zinc/53/58/25/441535825.db2.gz ZXGISTLTWDIASE-UHFFFAOYSA-N 2 1 334.439 1.746 50 30 EDEAMP COCC[NH+]=C(NCCC[NH+]1CCOCC1)NCc1ccsc1 ZINC000072271808 441214825 /nfs/dbraw/zinc/21/48/25/441214825.db2.gz MBZBTYOWBQZIQU-UHFFFAOYSA-N 2 1 340.493 1.152 50 30 EDEAMP CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+](C)CC1CC[NH+](CCO)CC1 ZINC000069950960 441095855 /nfs/dbraw/zinc/09/58/55/441095855.db2.gz MOFMKNRGUIPERH-CRAIPNDOSA-N 2 1 338.496 1.065 50 30 EDEAMP CCO[C@@H]1C[C@H](NC(=[NH2+])NCCC[NH+]2CCOCC2)C12CCCC2 ZINC000097012229 442154999 /nfs/dbraw/zinc/15/49/99/442154999.db2.gz NOCSKWLAWFFHJD-JKSUJKDBSA-N 2 1 338.496 1.351 50 30 EDEAMP CCO[C@H]1C[C@H](NC(=[NH2+])NCCC[NH+]2CCOCC2)C12CCCC2 ZINC000097012231 442155225 /nfs/dbraw/zinc/15/52/25/442155225.db2.gz NOCSKWLAWFFHJD-HOTGVXAUSA-N 2 1 338.496 1.351 50 30 EDEAMP Cc1cccc(NC[C@H]2CC[N@H+]([C@H](C)C(=O)N(C)CCC#N)C2)[nH+]1 ZINC000225344468 443099847 /nfs/dbraw/zinc/09/98/47/443099847.db2.gz XTUORLSABZLMKQ-HZPDHXFCSA-N 2 1 329.448 1.884 50 30 EDEAMP C=CCNC(=O)[C@@H](C)[N@@H+](C)CCCC[NH+](C)[C@@H](C)C(=O)NCC=C ZINC000070039852 441108002 /nfs/dbraw/zinc/10/80/02/441108002.db2.gz WDLMLIBBUUNMAE-IYBDPMFKSA-N 2 1 338.496 1.012 50 30 EDEAMP C=CCNC(=O)[C@@H](C)[NH+](C)CCCC[N@H+](C)[C@@H](C)C(=O)NCC=C ZINC000070039852 441108005 /nfs/dbraw/zinc/10/80/05/441108005.db2.gz WDLMLIBBUUNMAE-IYBDPMFKSA-N 2 1 338.496 1.012 50 30 EDEAMP C=CCNC(=O)[C@@H](C)[NH+](C)CCCC[N@@H+](C)[C@@H](C)C(=O)NCC=C ZINC000070039852 441108008 /nfs/dbraw/zinc/10/80/08/441108008.db2.gz WDLMLIBBUUNMAE-IYBDPMFKSA-N 2 1 338.496 1.012 50 30 EDEAMP CC[NH+]=C(NCc1nc(C2CC2)no1)N1CC[C@@H]2CC[N@@H+](C)[C@@H]2C1 ZINC000170596070 442233519 /nfs/dbraw/zinc/23/35/19/442233519.db2.gz YNOOOCFKEZKUKY-GXTWGEPZSA-N 2 1 332.452 1.439 50 30 EDEAMP C#CC[N@H+]1CCCC[C@@H]1C(=O)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000069264972 441912976 /nfs/dbraw/zinc/91/29/76/441912976.db2.gz ZESMXKMRBZATEI-LJQANCHMSA-N 2 1 343.471 1.731 50 30 EDEAMP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000069264972 441912977 /nfs/dbraw/zinc/91/29/77/441912977.db2.gz ZESMXKMRBZATEI-LJQANCHMSA-N 2 1 343.471 1.731 50 30 EDEAMP CC[NH+]=C(NCc1cccs1)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000096484799 442140851 /nfs/dbraw/zinc/14/08/51/442140851.db2.gz DYSFSPPEMYBYNT-OAHLLOKOSA-N 2 1 336.505 1.868 50 30 EDEAMP CN(C)C(=[NH+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)N(C)C ZINC000097012199 442155360 /nfs/dbraw/zinc/15/53/60/442155360.db2.gz YQMIPBQTXNJMDM-KRWDZBQOSA-N 2 1 345.491 1.363 50 30 EDEAMP CC(=O)NC(=O)C[N@H+]1CC[C@@H](Oc2cccnc2N2CCCC2)C1 ZINC000328598160 258041741 /nfs/dbraw/zinc/04/17/41/258041741.db2.gz KOJLOIHIJUBATF-CQSZACIVSA-N 2 1 332.404 1.638 50 30 EDEAMP CC[NH+]=C(NCCc1cnn(C)c1)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000097013167 442155457 /nfs/dbraw/zinc/15/54/57/442155457.db2.gz RZZHYLCVAJVSNO-INIZCTEOSA-N 2 1 332.496 1.535 50 30 EDEAMP [NH2+]=C(NCc1ccccc1C[NH+]1CCOCC1)NC[C@H]1CCCO1 ZINC000058154491 441153750 /nfs/dbraw/zinc/15/37/50/441153750.db2.gz FAUZLUSHHWAFAS-QGZVFWFLSA-N 2 1 332.448 1.102 50 30 EDEAMP N#Cc1cccc(C[N@@H+]2CC[C@@H](CNC(=O)C3CC[NH2+]CC3)C2)c1 ZINC000067714513 441671801 /nfs/dbraw/zinc/67/18/01/441671801.db2.gz LMBFAHZRQNXFPD-KRWDZBQOSA-N 2 1 326.444 1.496 50 30 EDEAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2C[N@@H+]3CCN2CCC3)C[C@@H](C)O1 ZINC000328586695 444387619 /nfs/dbraw/zinc/38/76/19/444387619.db2.gz GQOIAUNIXVHROB-OAGGEKHMSA-N 2 1 338.496 1.221 50 30 EDEAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2C[N@H+]3CCN2CCC3)C[C@@H](C)O1 ZINC000328586695 444387622 /nfs/dbraw/zinc/38/76/22/444387622.db2.gz GQOIAUNIXVHROB-OAGGEKHMSA-N 2 1 338.496 1.221 50 30 EDEAMP C[N@H+]1CCCN(C[C@@H]2C[NH+](Cc3cccc(C#N)c3)C[C@@H]2CO)CC1 ZINC000091691149 441729758 /nfs/dbraw/zinc/72/97/58/441729758.db2.gz IKMPUDFGTVXGMI-WOJBJXKFSA-N 2 1 342.487 1.236 50 30 EDEAMP C[NH+]1CCCN(C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@@H]2CO)CC1 ZINC000091691149 441729765 /nfs/dbraw/zinc/72/97/65/441729765.db2.gz IKMPUDFGTVXGMI-WOJBJXKFSA-N 2 1 342.487 1.236 50 30 EDEAMP C[NH+]1CCCN(C[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@@H]2CO)CC1 ZINC000091691149 441729768 /nfs/dbraw/zinc/72/97/68/441729768.db2.gz IKMPUDFGTVXGMI-WOJBJXKFSA-N 2 1 342.487 1.236 50 30 EDEAMP CCC#CC[N@@H+]1CCC[C@H](c2nnc(Cn3cc[nH+]c3C)n2C)C1 ZINC000095374179 218307160 /nfs/dbraw/zinc/30/71/60/218307160.db2.gz UVMWTMLTXYENGY-INIZCTEOSA-N 2 1 326.448 1.961 50 30 EDEAMP CCC#CC[N@H+]1CCC[C@H](c2nnc(Cn3cc[nH+]c3C)n2C)C1 ZINC000095374179 218307162 /nfs/dbraw/zinc/30/71/62/218307162.db2.gz UVMWTMLTXYENGY-INIZCTEOSA-N 2 1 326.448 1.961 50 30 EDEAMP CC[NH+]=C(NCc1ccsc1)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000095439093 275803677 /nfs/dbraw/zinc/80/36/77/275803677.db2.gz GBXJAYZOHQBXJD-MRXNPFEDSA-N 2 1 336.505 1.868 50 30 EDEAMP C[C@@H]1C[N@H+](C(C)(C)CNC(=O)[C@@H]2C[NH+]3CCN2CCC3)C[C@H](C)O1 ZINC000328586696 444387326 /nfs/dbraw/zinc/38/73/26/444387326.db2.gz GQOIAUNIXVHROB-XHSDSOJGSA-N 2 1 338.496 1.221 50 30 EDEAMP C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)[C@@H]2C[NH+]3CCN2CCC3)C[C@H](C)O1 ZINC000328586696 444387332 /nfs/dbraw/zinc/38/73/32/444387332.db2.gz GQOIAUNIXVHROB-XHSDSOJGSA-N 2 1 338.496 1.221 50 30 EDEAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2C[N@@H+]3CCN2CCC3)C[C@H](C)O1 ZINC000328586696 444387338 /nfs/dbraw/zinc/38/73/38/444387338.db2.gz GQOIAUNIXVHROB-XHSDSOJGSA-N 2 1 338.496 1.221 50 30 EDEAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2C[N@H+]3CCN2CCC3)C[C@H](C)O1 ZINC000328586696 444387343 /nfs/dbraw/zinc/38/73/43/444387343.db2.gz GQOIAUNIXVHROB-XHSDSOJGSA-N 2 1 338.496 1.221 50 30 EDEAMP CCC#CC[NH+]1CCC(c2nnc(Cn3cc[nH+]c3C)n2C)CC1 ZINC000092037477 218108041 /nfs/dbraw/zinc/10/80/41/218108041.db2.gz CXWZCTUROGLJHA-UHFFFAOYSA-N 2 1 326.448 1.961 50 30 EDEAMP C[NH+]1CCC([NH+]2CCC(CNC(=O)c3cc(C#N)c[nH]3)CC2)CC1 ZINC000426395915 254490462 /nfs/dbraw/zinc/49/04/62/254490462.db2.gz GLUAVZZHYKPYNT-UHFFFAOYSA-N 2 1 329.448 1.422 50 30 EDEAMP CC[NH+]=C(NCc1cccc(C)n1)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000096484801 442140360 /nfs/dbraw/zinc/14/03/60/442140360.db2.gz DFHRLGDYEXAZAW-QGZVFWFLSA-N 2 1 345.491 1.510 50 30 EDEAMP C[NH+]=C(NCCCOCC1CC1)N1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000252512088 443039565 /nfs/dbraw/zinc/03/95/65/443039565.db2.gz MHLXTHHLAQTVIX-OKZBNKHCSA-N 2 1 334.508 1.795 50 30 EDEAMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCCCn1c(C)cccc1=O ZINC000069983091 441101707 /nfs/dbraw/zinc/10/17/07/441101707.db2.gz YZGOOLVTEVXQHU-MRXNPFEDSA-N 2 1 333.480 1.326 50 30 EDEAMP COc1ccc([C@H]2[C@@H](CNC(=[NH2+])N3CCOCC3)CCC[N@H+]2C)cc1 ZINC000097227327 442188632 /nfs/dbraw/zinc/18/86/32/442188632.db2.gz MFKJIBBTHLQIOJ-AEFFLSMTSA-N 2 1 346.475 1.725 50 30 EDEAMP C#CC[N@H+]1CCCC[C@H]1C(=O)NCc1cccc(OCC[NH+](C)C)c1 ZINC000058341488 441181810 /nfs/dbraw/zinc/18/18/10/441181810.db2.gz BOVBPJLMLAKSTK-IBGZPJMESA-N 2 1 343.471 1.731 50 30 EDEAMP C#CC[N@@H+]1CCCC[C@H]1C(=O)NCc1cccc(OCC[NH+](C)C)c1 ZINC000058341488 441181815 /nfs/dbraw/zinc/18/18/15/441181815.db2.gz BOVBPJLMLAKSTK-IBGZPJMESA-N 2 1 343.471 1.731 50 30 EDEAMP COc1ccc([C@H](CNC(=[NH2+])N2CCOCC2)[NH+]2CCCCC2)cc1 ZINC000097212320 442187532 /nfs/dbraw/zinc/18/75/32/442187532.db2.gz FSVBYAXNZATXDU-SFHVURJKSA-N 2 1 346.475 1.869 50 30 EDEAMP C[NH+]=C(NCc1ncnn1C)N[C@@H]1CCC[N@H+](C2CCCCC2)C1 ZINC000086723080 485601095 /nfs/dbraw/zinc/60/10/95/485601095.db2.gz MEFZQJCFPYWLBM-CQSZACIVSA-N 2 1 333.484 1.277 50 30 EDEAMP C[N@H+]1CCC[C@@H](CNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000195535112 443030495 /nfs/dbraw/zinc/03/04/95/443030495.db2.gz OSWWAPMZSCIQIH-HNNXBMFYSA-N 2 1 333.455 1.604 50 30 EDEAMP C[NH+]=C(NCC(C1CC1)C1CC1)N1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000086536367 485591213 /nfs/dbraw/zinc/59/12/13/485591213.db2.gz AJIGEFBZQSIIMU-OAHLLOKOSA-N 2 1 334.508 1.652 50 30 EDEAMP