smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCCC1(CCC(=O)N[C@@H]2CCC[N@@H+]3CCCC[C@H]23)N=N1 ZINC000952881151 792795686 /nfs/dbraw/zinc/79/56/86/792795686.db2.gz LAJWLGLGLACNLF-HUUCEWRRSA-N 1 0 302.422 2.475 50 30 DEEARO CSCCC[NH+]=C(NCCSC)NCc1ccco1 ZINC000095962612 1088888051 /nfs/dbraw/zinc/88/80/51/1088888051.db2.gz GIKOADZTQVCPSL-UHFFFAOYSA-N 1 0 301.481 2.431 50 30 DEEARO C=CCCS(=O)(=O)N1CC[C@H]([N@H+](C)Cc2ccccc2)C1 ZINC000095420584 185360186 /nfs/dbraw/zinc/36/01/86/185360186.db2.gz QJKHOQNNZRGDJQ-INIZCTEOSA-N 1 0 308.447 2.099 50 30 DEEARO CC(C)n1cc(C#N)c(NC(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)n1 ZINC000095434537 185364244 /nfs/dbraw/zinc/36/42/44/185364244.db2.gz UKDKDDCJGSVNBB-KGLIPLIRSA-N 1 0 316.409 2.036 50 30 DEEARO C[C@@H]1C[NH+](C[C@H]2CCCN2c2cccc(C#N)n2)C[C@@H](C)O1 ZINC000225332928 539729725 /nfs/dbraw/zinc/72/97/25/539729725.db2.gz DHFAZFHWOHMOOW-IIAWOOMASA-N 1 0 300.406 2.031 50 30 DEEARO CCC(=O)N1CC[C@H]([NH2+]Cc2ccc(OC)c(C#N)c2)[C@@H](C)C1 ZINC000078897647 355283843 /nfs/dbraw/zinc/28/38/43/355283843.db2.gz TUZUMJCYPOFNKX-BBRMVZONSA-N 1 0 315.417 2.303 50 30 DEEARO C#C[C@@H](C)NC(=O)NCC1CC[NH+](Cc2cccs2)CC1 ZINC000187726964 200149924 /nfs/dbraw/zinc/14/99/24/200149924.db2.gz GMHQRRNRKFGGTM-CYBMUJFWSA-N 1 0 305.447 2.281 50 30 DEEARO C[C@H]([C@H](C)[NH2+]CC(=O)N(C)C1(C#N)CCCCC1)n1cccn1 ZINC000089598333 299607802 /nfs/dbraw/zinc/60/78/02/299607802.db2.gz DKLZQEBRLGVHOS-LSDHHAIUSA-N 1 0 317.437 2.107 50 30 DEEARO C=CC[NH2+]Cc1cccc(OC)c1OCC(=O)NC(C)(C)C ZINC000006743637 401732643 /nfs/dbraw/zinc/73/26/43/401732643.db2.gz QMRLWMKVIFUMHX-UHFFFAOYSA-N 1 0 306.406 2.264 50 30 DEEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H]2COc3ccccc32)CC1 ZINC000071879836 401690904 /nfs/dbraw/zinc/69/09/04/401690904.db2.gz NJOUNBKAOQHEFV-MRXNPFEDSA-N 1 0 315.417 2.460 50 30 DEEARO COC(=O)CC[N@@H+](Cc1ccc(C#N)cc1)C[C@@H]1CCCO1 ZINC000071908325 401695622 /nfs/dbraw/zinc/69/56/22/401695622.db2.gz PMYSQYQQXZNBQF-INIZCTEOSA-N 1 0 302.374 2.102 50 30 DEEARO CCOCCC[NH+]=C(NCc1csc(C)n1)N1CCCC1 ZINC000072271887 401705723 /nfs/dbraw/zinc/70/57/23/401705723.db2.gz CJCRDINLXYHRBQ-UHFFFAOYSA-N 1 0 310.467 2.420 50 30 DEEARO C=CCC[C@H](C[N@H+]1CCCN(C)CC1)Oc1ccc(C#N)nc1 ZINC000072426538 401710146 /nfs/dbraw/zinc/71/01/46/401710146.db2.gz YZWCXPDTRIADQD-GOSISDBHSA-N 1 0 314.433 2.304 50 30 DEEARO OC1CCC(NC(NCc2ccccc2F)=[NH+]C2CC2)CC1 ZINC000073383147 401717541 /nfs/dbraw/zinc/71/75/41/401717541.db2.gz BBMMHKVMBOWWLO-UHFFFAOYSA-N 1 0 305.397 2.327 50 30 DEEARO COc1ccc(NC(=O)NCC#CC[NH+]2CCCCC2)cc1 ZINC000075164788 401753235 /nfs/dbraw/zinc/75/32/35/401753235.db2.gz WVGXPYSSBYNJMQ-UHFFFAOYSA-N 1 0 301.390 2.306 50 30 DEEARO C[C@@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)[C@H](C)C1 ZINC000078993170 401868799 /nfs/dbraw/zinc/86/87/99/401868799.db2.gz ZDHRNWFLBGNUCG-ZIAGYGMSSA-N 1 0 306.431 2.452 50 30 DEEARO CCC[NH+]1CCC(N2CCN(Cc3ccc(C#N)o3)CC2)CC1 ZINC000096490039 402095720 /nfs/dbraw/zinc/09/57/20/402095720.db2.gz CGPQGHQNPJUMLR-UHFFFAOYSA-N 1 0 316.449 2.143 50 30 DEEARO Cn1cc(C[NH2+]C[C@H](O)C(C)(C)C)c(-c2ccc(C#N)cc2)n1 ZINC000097232519 402118844 /nfs/dbraw/zinc/11/88/44/402118844.db2.gz PXKBGLWPDLRJLY-INIZCTEOSA-N 1 0 312.417 2.455 50 30 DEEARO C=CC[N@@H+](C)C[C@@]1(O)CCCN(CCC2CCCCC2)C1=O ZINC000067804819 402173084 /nfs/dbraw/zinc/17/30/84/402173084.db2.gz MYXHHITUPHVKQX-SFHVURJKSA-N 1 0 308.466 2.428 50 30 DEEARO CNC(=[NH2+])NC[C@H](c1ccc(Cl)cc1)N1CCOC(C)(C)C1 ZINC000069656045 402237020 /nfs/dbraw/zinc/23/70/20/402237020.db2.gz HBCFHCNMUIRJJK-CQSZACIVSA-N 1 0 324.856 2.026 50 30 DEEARO C[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)[C@@H](C)n1cccn1 ZINC000069659098 402237125 /nfs/dbraw/zinc/23/71/25/402237125.db2.gz IXSLVRIXGMCLLW-VXGBXAGGSA-N 1 0 317.418 2.384 50 30 DEEARO C=CCNC(=O)C[NH2+]C1(c2ccc(Cl)cc2)CCOCC1 ZINC000069876026 402249214 /nfs/dbraw/zinc/24/92/14/402249214.db2.gz PIXPDGJHTNSFTK-UHFFFAOYSA-N 1 0 308.809 2.238 50 30 DEEARO C=CCn1ncc(C[N@@H+]2CCCC[C@@H]2CN2CCOCC2)c1C ZINC000216267522 402287361 /nfs/dbraw/zinc/28/73/61/402287361.db2.gz FADWDXSZLUWOGQ-GOSISDBHSA-N 1 0 318.465 2.064 50 30 DEEARO CC(C)[NH2+]C[C@H](O)CON=C(c1ccccc1)c1ccccn1 ZINC000252598977 402658813 /nfs/dbraw/zinc/65/88/13/402658813.db2.gz DFZVTZBHTMXELY-INIZCTEOSA-N 1 0 313.401 2.210 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N2CCCC[C@H]2c2cn[nH]c2)CC1 ZINC000182736538 402712616 /nfs/dbraw/zinc/71/26/16/402712616.db2.gz GNJLEKYXDGUBKY-INIZCTEOSA-N 1 0 317.437 2.297 50 30 DEEARO CN(C(=[NH2+])NCCN1CCc2c(Cl)cccc2C1)C1CC1 ZINC000189387621 225051039 /nfs/dbraw/zinc/05/10/39/225051039.db2.gz FWCMOYHDSYGECT-UHFFFAOYSA-N 1 0 306.841 2.107 50 30 DEEARO CC(C)n1cc(C#N)c(NC(=O)N2C[C@@H]3CCC[N@@H+]3C[C@@H]2C)n1 ZINC000108370115 424851353 /nfs/dbraw/zinc/85/13/53/424851353.db2.gz TYFWFOQHCYAQQP-JSGCOSHPSA-N 1 0 316.409 2.036 50 30 DEEARO CC1CCN(C(=[NH2+])NCc2ccccc2N2CCOCC2)CC1 ZINC000252485024 337383748 /nfs/dbraw/zinc/38/37/48/337383748.db2.gz GMPOVMPZAXASNH-UHFFFAOYSA-N 1 0 316.449 2.070 50 30 DEEARO C[NH+]1CCC(C#N)(NC(=O)CCSc2ccccc2F)CC1 ZINC000078603850 523747668 /nfs/dbraw/zinc/74/76/68/523747668.db2.gz PLAIFRDGFHLDRG-UHFFFAOYSA-N 1 0 321.421 2.412 50 30 DEEARO CCn1cnnc1CNC(N[C@H](C)c1ccc(F)c(F)c1)=[NH+]C ZINC000095959600 641483258 /nfs/dbraw/zinc/48/32/58/641483258.db2.gz KWRLTZQPXFAYEP-SNVBAGLBSA-N 1 0 322.363 2.002 50 30 DEEARO COc1ccc(C(C)(C)C[NH+]=C(N(C)C)N(C)C)cc1OC ZINC000097012207 185396905 /nfs/dbraw/zinc/39/69/05/185396905.db2.gz YQBFWXKVYGXHKG-UHFFFAOYSA-N 1 0 307.438 2.461 50 30 DEEARO C=CCc1cc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)ccc1O ZINC000071759081 191025670 /nfs/dbraw/zinc/02/56/70/191025670.db2.gz VBJYZJNVJKKSDJ-ZDUSSCGKSA-N 1 0 320.396 2.453 50 30 DEEARO N#Cc1cccc(CNC(=O)N[C@@H]2CC[N@@H+](C3CCCC3)C2)c1 ZINC000072270076 354899663 /nfs/dbraw/zinc/89/96/63/354899663.db2.gz DXDZQHPAIIVJRR-MRXNPFEDSA-N 1 0 312.417 2.374 50 30 DEEARO C=CC[NH+]=C(NCCC(=O)NCCC)N[C@H](C)c1ccccc1 ZINC000075583147 355094892 /nfs/dbraw/zinc/09/48/92/355094892.db2.gz QBJLXRHKVHWWMH-OAHLLOKOSA-N 1 0 316.449 2.385 50 30 DEEARO CCOCCCNC(NCCCn1ccnc1C)=[NH+]CC(C)C ZINC000075611880 355096840 /nfs/dbraw/zinc/09/68/40/355096840.db2.gz WPBOBQXZMFLLTD-UHFFFAOYSA-N 1 0 323.485 2.199 50 30 DEEARO [NH2+]=C(NC[C@@H](c1cccnc1)N1CCCC1)N1CCCCC1 ZINC000170680598 355991978 /nfs/dbraw/zinc/99/19/78/355991978.db2.gz DTXIHQRXTZNJPD-INIZCTEOSA-N 1 0 301.438 2.019 50 30 DEEARO CCN(C(=O)N(C)C[C@@H]1CC[N@H+](C)C1)c1ccc(C#N)cc1 ZINC000089969438 284162302 /nfs/dbraw/zinc/16/23/02/284162302.db2.gz GNWSMVKUPXSQKE-OAHLLOKOSA-N 1 0 300.406 2.388 50 30 DEEARO COC(=O)CC[N@@H+](CC(=O)Nc1sccc1C#N)CC(C)C ZINC000058299349 184102622 /nfs/dbraw/zinc/10/26/22/184102622.db2.gz CIGFPEJLFPPVDS-UHFFFAOYSA-N 1 0 323.418 2.079 50 30 DEEARO C[N@@H+]1CCCC[C@@H]1CN1CCN(Cc2ccccc2C#N)CC1 ZINC000071892880 401693458 /nfs/dbraw/zinc/69/34/58/401693458.db2.gz XJALDBVZPATUHO-LJQANCHMSA-N 1 0 312.461 2.160 50 30 DEEARO C=CCNC(=O)N1CCC(CC[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000096455557 402091215 /nfs/dbraw/zinc/09/12/15/402091215.db2.gz BLLYGDBDDVCHKA-GJZGRUSLSA-N 1 0 309.454 2.093 50 30 DEEARO C[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1C#N)[C@@H]1CCCO1 ZINC000097111639 402108859 /nfs/dbraw/zinc/10/88/59/402108859.db2.gz KXDAWXQWQSCSAI-YGRLFVJLSA-N 1 0 307.781 2.307 50 30 DEEARO CC(C)[C@@H](CCO)[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000097141050 402110750 /nfs/dbraw/zinc/11/07/50/402110750.db2.gz GAHGTEXLBWVVNK-CQSZACIVSA-N 1 0 309.797 2.147 50 30 DEEARO N#Cc1cc(CN2CC[NH+](CC3CCOCC3)CC2)ccc1F ZINC000097227785 402118834 /nfs/dbraw/zinc/11/88/34/402118834.db2.gz HTONSEBNTSVHSO-UHFFFAOYSA-N 1 0 317.408 2.242 50 30 DEEARO C[C@@H]1C[C@H]1NC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000071803228 402279609 /nfs/dbraw/zinc/27/96/09/402279609.db2.gz RALBTDQQFCNNTO-RHSMWYFYSA-N 1 0 312.417 2.184 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)c2cn(-c3ccccc3)cn2)CC1 ZINC000227115783 402330564 /nfs/dbraw/zinc/33/05/64/402330564.db2.gz JMXWOQGIXHNIBD-UHFFFAOYSA-N 1 0 310.401 2.253 50 30 DEEARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2cc(C#N)ccn2)C1 ZINC000299781189 403573316 /nfs/dbraw/zinc/57/33/16/403573316.db2.gz CKJJLEDKNYDDCA-OAHLLOKOSA-N 1 0 300.406 2.034 50 30 DEEARO CNC(=O)Cn1cc(NC(=O)CC[C@H]2CCCC[N@@H+]2C)cn1 ZINC000330290473 404616764 /nfs/dbraw/zinc/61/67/64/404616764.db2.gz FWSYBUXRDOJWSU-CYBMUJFWSA-N 1 0 307.398 2.322 50 30 DEEARO C#CCOc1ccc(NC(=O)N2CC[C@@H]([NH+]3CC=CC3)C2)cc1 ZINC000101355106 424846547 /nfs/dbraw/zinc/84/65/47/424846547.db2.gz CAVMEKMGSSYPEU-MRXNPFEDSA-N 1 0 311.385 2.177 50 30 DEEARO COc1ccc([C@@H]2[C@@H](CNc3nccnc3C#N)CC[N@@H+]2C)cc1 ZINC000108081281 424850899 /nfs/dbraw/zinc/85/08/99/424850899.db2.gz JONICFQYFHJMFP-RHSMWYFYSA-N 1 0 323.400 2.462 50 30 DEEARO N#Cc1ccc(C[N@H+]2C[C@@H](CO)[C@H](c3nc(C4CC4)no3)C2)cc1 ZINC000257193687 424889017 /nfs/dbraw/zinc/88/90/17/424889017.db2.gz RYBJNRJPYSIORK-JKSUJKDBSA-N 1 0 324.384 2.027 50 30 DEEARO C[N@@H+]1CCCC[C@H]1CN1CCN(c2ccc(C#N)cc2F)CC1 ZINC000069663675 277046975 /nfs/dbraw/zinc/04/69/75/277046975.db2.gz KSKVCGGOCQBLNZ-INIZCTEOSA-N 1 0 316.424 2.304 50 30 DEEARO C=CCNC(=[NH2+])NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 ZINC000058329412 518683356 /nfs/dbraw/zinc/68/33/56/518683356.db2.gz KLWCSNBUMPLGST-STQMWFEESA-N 1 0 320.412 2.030 50 30 DEEARO CC[NH+]=C(NCCc1cnn(C)c1)NCc1sccc1C ZINC000097012531 641615780 /nfs/dbraw/zinc/61/57/80/641615780.db2.gz NPSNJXHCHIQGEH-UHFFFAOYSA-N 1 0 305.451 2.088 50 30 DEEARO C#CCCC1(CCC(=O)N2CC[C@@]3(C2)CCC[N@@H+](C)C3)N=N1 ZINC000952881648 792795638 /nfs/dbraw/zinc/79/56/38/792795638.db2.gz PHMQHRYPSLRRCF-INIZCTEOSA-N 1 0 302.422 2.286 50 30 DEEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 ZINC000252427633 1082528769 /nfs/dbraw/zinc/52/87/69/1082528769.db2.gz ALNKTVLUDWIWIH-CTMNZFAUSA-N 1 0 312.413 2.313 50 30 DEEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@]12Nc3ccccc3[C@@]1(O)CCO2 ZINC000252427634 1082529120 /nfs/dbraw/zinc/52/91/20/1082529120.db2.gz ALNKTVLUDWIWIH-SOXQQHAUSA-N 1 0 312.413 2.313 50 30 DEEARO C[NH+]=C(NCc1ccc(COCC(F)(F)F)cc1)N(C)C ZINC000095964224 1088886780 /nfs/dbraw/zinc/88/67/80/1088886780.db2.gz YYHAWTIXEFTMKS-UHFFFAOYSA-N 1 0 303.328 2.403 50 30 DEEARO CCC[C@@H]1C[C@@H]1NC(=[NH+]C)N1CCC(OC[C@@H]2CCCO2)CC1 ZINC000086796283 539404473 /nfs/dbraw/zinc/40/44/73/539404473.db2.gz JCCZRAOSJNQZLW-PVAVHDDUSA-N 1 0 323.481 2.410 50 30 DEEARO CC[NH+]=C(NCCc1ccccn1)NCc1ccc(Cl)nc1 ZINC000073419923 354958335 /nfs/dbraw/zinc/95/83/35/354958335.db2.gz MKJZRXOUWGIFCP-UHFFFAOYSA-N 1 0 317.824 2.428 50 30 DEEARO c1ccc(CNC(NC[C@H]2Cc3ccccc3O2)=[NH+]C2CC2)nc1 ZINC000075127779 355070108 /nfs/dbraw/zinc/07/01/08/355070108.db2.gz JTSQAQDHSDEWLK-QGZVFWFLSA-N 1 0 322.412 2.283 50 30 DEEARO C=CCc1ccc(OCCOCC[NH2+]CCOC)c(OC)c1 ZINC000005042858 181196500 /nfs/dbraw/zinc/19/65/00/181196500.db2.gz HXVYFQPQCWTLBN-UHFFFAOYSA-N 1 0 309.406 2.055 50 30 DEEARO COC(=O)c1ccc(CNC(=[NH2+])N2CCCCC2)nc1C1CC1 ZINC000195556005 356257118 /nfs/dbraw/zinc/25/71/18/356257118.db2.gz XHWGSSHPRPKDJH-UHFFFAOYSA-N 1 0 316.405 2.046 50 30 DEEARO CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[N@@H+]1C ZINC000670444285 540933778 /nfs/dbraw/zinc/93/37/78/540933778.db2.gz VBKKZPXBLSWYCY-AWEZNQCLSA-N 1 0 306.475 2.397 50 30 DEEARO N#Cc1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)cc1 ZINC000006859938 181398355 /nfs/dbraw/zinc/39/83/55/181398355.db2.gz MUYUFBUHNVMWOC-UHFFFAOYSA-O 1 0 304.276 2.086 50 30 DEEARO N#Cc1ccc(-n2nc(C3CCOCC3)nc2[C@@H]2CC[NH2+]C2)cc1 ZINC000097745143 193752805 /nfs/dbraw/zinc/75/28/05/193752805.db2.gz WNNNDOFKJNSYJR-OAHLLOKOSA-N 1 0 323.400 2.110 50 30 DEEARO CCCNC(=O)NC(=O)C[N@H+](Cc1ccc(C#N)cc1)C(C)C ZINC000058355870 184107691 /nfs/dbraw/zinc/10/76/91/184107691.db2.gz PKSJGPKWLFDTMJ-UHFFFAOYSA-N 1 0 316.405 2.004 50 30 DEEARO N#Cc1cccc(C[N@H+]2CC=C(c3cnn(CCO)c3)CC2)c1 ZINC000065434778 184344681 /nfs/dbraw/zinc/34/46/81/184344681.db2.gz IVOZDEHVAZWSDY-UHFFFAOYSA-N 1 0 308.385 2.036 50 30 DEEARO CCC[N@@H+]1CCC[C@@H]1C(=O)N[C@@H]1CN(c2ccc(F)cc2)C1=O ZINC000329870475 404477518 /nfs/dbraw/zinc/47/75/18/404477518.db2.gz BQOYQEYTVFTCRL-HUUCEWRRSA-N 1 0 319.380 2.372 50 30 DEEARO COc1ccccc1NC(=[NH2+])NCCNC(=O)C1CCCCC1 ZINC000072272513 401705522 /nfs/dbraw/zinc/70/55/22/401705522.db2.gz WBXWXWPQHQQIPI-UHFFFAOYSA-N 1 0 318.421 2.118 50 30 DEEARO CNc1cc(N2CCC[C@@H]2C[NH2+]Cc2cccc(C#N)c2)ncn1 ZINC000075128724 401750185 /nfs/dbraw/zinc/75/01/85/401750185.db2.gz GSRXOBGSAQCQEH-MRXNPFEDSA-N 1 0 322.416 2.149 50 30 DEEARO C[NH+](C)CC#CCNC(=O)C(c1ccccc1)c1ccccc1 ZINC000075164314 401753305 /nfs/dbraw/zinc/75/33/05/401753305.db2.gz LSCDRJYDESIGCG-UHFFFAOYSA-N 1 0 306.409 2.500 50 30 DEEARO C#CC[N@@H+]1C[C@H](C)[C@@](O)(P(=O)(OCC)OCC)C[C@H]1C ZINC000020677065 401824729 /nfs/dbraw/zinc/82/47/29/401824729.db2.gz YQHKTBCGKFOUQO-MJBXVCDLSA-N 1 0 303.339 2.305 50 30 DEEARO Cc1nc(CCC[N@@H+](C)CCCc2[nH]nc(N)c2C#N)cs1 ZINC000089267619 401940780 /nfs/dbraw/zinc/94/07/80/401940780.db2.gz RPSRLRVMAHFDOB-UHFFFAOYSA-N 1 0 318.450 2.126 50 30 DEEARO N#Cc1ccccc1OCC[N@@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000069629843 402235680 /nfs/dbraw/zinc/23/56/80/402235680.db2.gz LAPSSBWNQIUWNI-MRXNPFEDSA-N 1 0 311.389 2.083 50 30 DEEARO C=CC[NH+]=C(NCCc1nccn1C(F)F)NCc1ccco1 ZINC000069738911 402241775 /nfs/dbraw/zinc/24/17/75/402241775.db2.gz PZEVRSPPIUKRMS-UHFFFAOYSA-N 1 0 323.347 2.335 50 30 DEEARO N#Cc1ccc(C[NH2+]CCNC(=O)Cc2ccc(F)cc2)cc1 ZINC000069780302 402244250 /nfs/dbraw/zinc/24/42/50/402244250.db2.gz GOQFIABKEXXXHO-UHFFFAOYSA-N 1 0 311.360 2.146 50 30 DEEARO C=CC[NH+](CC=C)[C@@H](CNc1ccc2nncn2n1)C(C)C ZINC000069874353 402249266 /nfs/dbraw/zinc/24/92/66/402249266.db2.gz CEMMJIJKQVXMMT-AWEZNQCLSA-N 1 0 300.410 2.235 50 30 DEEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](c3nnc[nH]3)C2)cc1 ZINC000215221753 402282147 /nfs/dbraw/zinc/28/21/47/402282147.db2.gz JCHQIKDQHQNTLX-KRWDZBQOSA-N 1 0 324.428 2.307 50 30 DEEARO N#Cc1ccc(F)cc1CN1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000160367316 402342499 /nfs/dbraw/zinc/34/24/99/402342499.db2.gz HOVGSJFOLAPMEA-HNNXBMFYSA-N 1 0 317.408 2.242 50 30 DEEARO CN(Cc1ncccn1)[C@H]1CCN(c2ccc(F)cc2C#N)C1 ZINC000278855501 402878282 /nfs/dbraw/zinc/87/82/82/402878282.db2.gz XUWKTWAKSMYLST-HNNXBMFYSA-N 1 0 311.364 2.198 50 30 DEEARO Cc1n[nH]c(C)c1CC[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000299784864 403574424 /nfs/dbraw/zinc/57/44/24/403574424.db2.gz JUPYUTJYNCTCSP-UHFFFAOYSA-N 1 0 309.417 2.263 50 30 DEEARO COc1cnc(NC(=O)N2CC[C@H]([NH+]3CCCC3)[C@@H]2C)s1 ZINC000329247410 404277807 /nfs/dbraw/zinc/27/78/07/404277807.db2.gz RUBNHQPLDOIPSM-QWRGUYRKSA-N 1 0 310.423 2.256 50 30 DEEARO Cc1ccc(C(=O)N2CCC[C@](C)(C#N)C2)c(OCCC[NH3+])c1 ZINC000426501777 405364694 /nfs/dbraw/zinc/36/46/94/405364694.db2.gz OIXMJQWWKGYXNB-GOSISDBHSA-N 1 0 315.417 2.489 50 30 DEEARO C[C@@H]1C[NH+](CC2CCN(c3ncccc3C#N)CC2)C[C@@H](C)O1 ZINC000065562457 278744771 /nfs/dbraw/zinc/74/47/71/278744771.db2.gz DLWQJRGZEXXIKI-HUUCEWRRSA-N 1 0 314.433 2.279 50 30 DEEARO C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc2C1 ZINC000079311746 522494830 /nfs/dbraw/zinc/49/48/30/522494830.db2.gz IRIVYHWEEZUTSY-MJGOQNOKSA-N 1 0 311.429 2.284 50 30 DEEARO C[NH+]=C(NCCc1csc(C)n1)NCc1ccccc1OC ZINC000095397049 641161130 /nfs/dbraw/zinc/16/11/30/641161130.db2.gz PFTLHDCBUFEPOC-UHFFFAOYSA-N 1 0 318.446 2.368 50 30 DEEARO C#CCN1CCC([NH2+][C@H]2CCCN(Cc3cccs3)C2)CC1 ZINC000820365093 1090545593 /nfs/dbraw/zinc/54/55/93/1090545593.db2.gz QXLDKVXPOOAWCZ-KRWDZBQOSA-N 1 0 317.502 2.400 50 30 DEEARO CCN1CC2(CC1=O)CC[NH+](Cc1cc(C#N)n(C)c1C)CC2 ZINC000072462881 191173288 /nfs/dbraw/zinc/17/32/88/191173288.db2.gz RTVREEKBVVPICZ-UHFFFAOYSA-N 1 0 314.433 2.040 50 30 DEEARO C=CCC[C@@H](O)C[N@H+]1CCC[C@H](C(=O)N2CCC(C)CC2)C1 ZINC000096473636 355699106 /nfs/dbraw/zinc/69/91/06/355699106.db2.gz QIAYZXQBELYIIY-DLBZAZTESA-N 1 0 308.466 2.284 50 30 DEEARO N#Cc1ccc(N2CCC([NH2+][C@@H]3CCCSC3)CC2)nc1 ZINC000097370834 355703814 /nfs/dbraw/zinc/70/38/14/355703814.db2.gz CIHKNQUSSHDTOJ-OAHLLOKOSA-N 1 0 302.447 2.407 50 30 DEEARO Cc1cc(C#N)c(N(C)CCCC[NH+]2CCOCC2)nc1C ZINC000670470041 540938131 /nfs/dbraw/zinc/93/81/31/540938131.db2.gz UQYCDCHMKGRXNE-UHFFFAOYSA-N 1 0 302.422 2.119 50 30 DEEARO C[C@H]1CN(CCOCCOc2ccccc2C#N)C[C@H](C)O1 ZINC000020639398 182241408 /nfs/dbraw/zinc/24/14/08/182241408.db2.gz JCQKHYUDESUQGK-GJZGRUSLSA-N 1 0 304.390 2.063 50 30 DEEARO CC(C)(C)[N@@H+]1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1 ZINC000058226429 184090698 /nfs/dbraw/zinc/09/06/98/184090698.db2.gz IUUGNJGCTKOENY-UHFFFAOYSA-N 1 0 314.433 2.303 50 30 DEEARO COCC[NH+]=C(NCCc1ccccn1)N1CCc2ccccc21 ZINC000069617319 285003590 /nfs/dbraw/zinc/00/35/90/285003590.db2.gz FJUIOGSKWVSFSW-UHFFFAOYSA-N 1 0 324.428 2.279 50 30 DEEARO C[NH+](C)C1(CNC(=O)c2ccc(C#N)nc2)CCCCCC1 ZINC000359883557 133150692 /nfs/dbraw/zinc/15/06/92/133150692.db2.gz WLXJAAPQTYNFSE-UHFFFAOYSA-N 1 0 300.406 2.338 50 30 DEEARO N#Cc1sc2nc3ccccc3n2c1/[NH+]=C/N1CCOCC1 ZINC000000154506 401688800 /nfs/dbraw/zinc/68/88/00/401688800.db2.gz BLCLLTSAPBTPHF-LICLKQGHSA-N 1 0 311.370 2.413 50 30 DEEARO OCC[NH+](CC#CCn1c2ccccc2c2ccccc21)CCO ZINC000002250596 401713042 /nfs/dbraw/zinc/71/30/42/401713042.db2.gz LWDTUJMKPIIVAQ-UHFFFAOYSA-N 1 0 322.408 2.085 50 30 DEEARO O=C(NCC#CC[NH+]1CCCC1)NCc1ccc(Cl)cc1 ZINC000075164679 401753200 /nfs/dbraw/zinc/75/32/00/401753200.db2.gz LVQDTSMDDNLOQA-UHFFFAOYSA-N 1 0 305.809 2.238 50 30 DEEARO N#Cc1ccccc1OCCN1CCN(c2cc[nH+]cc2)CC1 ZINC000089809549 401965261 /nfs/dbraw/zinc/96/52/61/401965261.db2.gz RQTGWQJUPPYKRI-UHFFFAOYSA-N 1 0 308.385 2.154 50 30 DEEARO N#Cc1ccc(OCC[NH2+][C@]2(CO)CCc3ccccc32)cc1 ZINC000089857955 401968848 /nfs/dbraw/zinc/96/88/48/401968848.db2.gz QOPREFBGAUOXKX-IBGZPJMESA-N 1 0 308.381 2.361 50 30 DEEARO C[C@H]([NH3+])c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000095972605 402039206 /nfs/dbraw/zinc/03/92/06/402039206.db2.gz WAHKIDDYWOIDHZ-NSHDSACASA-N 1 0 301.371 2.379 50 30 DEEARO N#Cc1cccc(S(=O)(=O)CC[NH+]2C[C@@H]3CC=CC[C@H]3C2)c1 ZINC000095973834 402039864 /nfs/dbraw/zinc/03/98/64/402039864.db2.gz OCGJVZHNFXRLPU-HOTGVXAUSA-N 1 0 316.426 2.230 50 30 DEEARO C[C@H]1C[NH+](CC2CCN(c3ncccc3C#N)CC2)C[C@H](C)O1 ZINC000065562455 402126122 /nfs/dbraw/zinc/12/61/22/402126122.db2.gz DLWQJRGZEXXIKI-GJZGRUSLSA-N 1 0 314.433 2.279 50 30 DEEARO Cn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cc1C#N ZINC000071775984 402277514 /nfs/dbraw/zinc/27/75/14/402277514.db2.gz GZCMGIIREALSFG-XHDPSFHLSA-N 1 0 318.384 2.104 50 30 DEEARO Cc1ncc(NC(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)c(C2CC2)n1 ZINC000328588748 225772316 /nfs/dbraw/zinc/77/23/16/225772316.db2.gz WCNYQFZICSHWSI-KGLIPLIRSA-N 1 0 315.421 2.376 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(C)cc1 ZINC000036095000 518983928 /nfs/dbraw/zinc/98/39/28/518983928.db2.gz YLSMFILZYNGYDZ-SFHVURJKSA-N 1 0 307.434 2.397 50 30 DEEARO CC[NH+]1CCN(CC#CCOc2ccc(Cl)cc2OC)CC1 ZINC000023116737 521671842 /nfs/dbraw/zinc/67/18/42/521671842.db2.gz JSWNXSWWOGEVMF-UHFFFAOYSA-N 1 0 322.836 2.368 50 30 DEEARO COc1cc(CNC(NC2CC2)=[NH+]C2CC2)cc(OC)c1OC ZINC000078752054 683966750 /nfs/dbraw/zinc/96/67/50/683966750.db2.gz BSQZEWHJBNMQPP-UHFFFAOYSA-N 1 0 319.405 2.072 50 30 DEEARO C=CC[NH+]=C(NCc1ccsc1)N(C)Cc1cnn(C)c1 ZINC000084318407 684003029 /nfs/dbraw/zinc/00/30/29/684003029.db2.gz JENHXBPJSLSMNA-UHFFFAOYSA-N 1 0 303.435 2.245 50 30 DEEARO N#Cc1ccc(CN2CCc3nc[nH]c3C23CCOCC3)cc1 ZINC000585133131 790329238 /nfs/dbraw/zinc/32/92/38/790329238.db2.gz VSSRBVWVRQTOQE-UHFFFAOYSA-N 1 0 308.385 2.345 50 30 DEEARO CCN(CC[NH+]1CCCCC1)Cc1cc(C#CCO)cs1 ZINC000823086184 1090662685 /nfs/dbraw/zinc/66/26/85/1090662685.db2.gz QDRSWYJQRYUHIB-UHFFFAOYSA-N 1 0 306.475 2.400 50 30 DEEARO C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)[C@H]1CCc2ccccc2C1 ZINC000252477128 529836827 /nfs/dbraw/zinc/83/68/27/529836827.db2.gz IRIVYHWEEZUTSY-HKUYNNGSSA-N 1 0 311.429 2.284 50 30 DEEARO CC[NH+]1CCN([C@H](C)CNc2oc(C(C)(C)C)nc2C#N)CC1 ZINC000072238752 191082255 /nfs/dbraw/zinc/08/22/55/191082255.db2.gz NAJFWYYIYAPOER-CYBMUJFWSA-N 1 0 319.453 2.282 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N[C@@H](C)c2c(C)noc2C)CC1 ZINC000073216084 191294063 /nfs/dbraw/zinc/29/40/63/191294063.db2.gz NQALEEKTNCOKCW-NSHDSACASA-N 1 0 306.410 2.302 50 30 DEEARO CC(C)[N@H+](CCNC(=O)NCc1cc(C#N)ccc1F)C1CC1 ZINC000078941352 355286599 /nfs/dbraw/zinc/28/65/99/355286599.db2.gz HPMPQEWYQKARLB-UHFFFAOYSA-N 1 0 318.396 2.369 50 30 DEEARO Cc1c([C@H](C)[NH2+]CCc2nnc[nH]2)cnn1-c1ccc(C#N)cc1 ZINC000170593037 355986832 /nfs/dbraw/zinc/98/68/32/355986832.db2.gz TUARZSQFQNLTIJ-LBPRGKRZSA-N 1 0 321.388 2.064 50 30 DEEARO C[NH+](C)CCCN(CCC#N)C(=O)Nc1ccc(F)cc1C#N ZINC000086303074 192560279 /nfs/dbraw/zinc/56/02/79/192560279.db2.gz GFFATYPRGXXUCS-UHFFFAOYSA-N 1 0 317.368 2.397 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)NC[C@](C)(O)C2CCCCC2)CC1 ZINC000188692451 200289420 /nfs/dbraw/zinc/28/94/20/200289420.db2.gz DMDBGUKPOVWCGN-SFHVURJKSA-N 1 0 323.481 2.267 50 30 DEEARO Cc1n[nH]cc1C[NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351900 194258904 /nfs/dbraw/zinc/25/89/04/194258904.db2.gz NOGGSORLOCYNTN-OAHLLOKOSA-N 1 0 313.380 2.488 50 30 DEEARO C=C(C)C[N@@H+](C)C[C@]1(O)CCCN(Cc2cccc(C)c2)C1=O ZINC000012055097 257263514 /nfs/dbraw/zinc/26/35/14/257263514.db2.gz HSMLLRRBRCNCCC-LJQANCHMSA-N 1 0 316.445 2.356 50 30 DEEARO O=C(C[n+]1ccccc1)Nc1c2c(nc3c1CCCC3)CCC2 ZINC000002483480 401714097 /nfs/dbraw/zinc/71/40/97/401714097.db2.gz GFWCEDOGCRWXSZ-UHFFFAOYSA-O 1 0 308.405 2.375 50 30 DEEARO C[N@@H+]1CCO[C@@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@@H]21 ZINC000095944345 402035817 /nfs/dbraw/zinc/03/58/17/402035817.db2.gz GIXIBSFKMZFZIC-UONOGXRCSA-N 1 0 311.307 2.096 50 30 DEEARO Cc1ccc(S(=O)(=O)NN=C2CC[NH+](C(C)C)CC2)cc1 ZINC000055075657 402075562 /nfs/dbraw/zinc/07/55/62/402075562.db2.gz UXVIWWOKTKEENQ-UHFFFAOYSA-N 1 0 309.435 2.134 50 30 DEEARO C[C@H]([NH2+]CCNC(=O)c1ccccc1O)c1cccc(C#N)c1 ZINC000097034497 402100673 /nfs/dbraw/zinc/10/06/73/402100673.db2.gz BLEBFNWRYDSBLW-ZDUSSCGKSA-N 1 0 309.369 2.344 50 30 DEEARO N#Cc1ccc(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)cc1C#N ZINC000097117687 402109706 /nfs/dbraw/zinc/10/97/06/402109706.db2.gz KPGMDZBYWGUEHX-MRXNPFEDSA-N 1 0 309.373 2.132 50 30 DEEARO Cc1ccccc1[C@@H]1CC[N@H+](CC(=O)N(CCC#N)CCC#N)C1 ZINC000069489104 402226377 /nfs/dbraw/zinc/22/63/77/402226377.db2.gz OFVKEXNXQGMPJT-QGZVFWFLSA-N 1 0 324.428 2.440 50 30 DEEARO C[N@@H+]1CCO[C@@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@@H]21 ZINC000127200270 277124440 /nfs/dbraw/zinc/12/44/40/277124440.db2.gz XCGKGLAZVWNBLB-UONOGXRCSA-N 1 0 311.307 2.096 50 30 DEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(OC)cc1)CC(C)C ZINC000036095181 518313585 /nfs/dbraw/zinc/31/35/85/518313585.db2.gz NVNKIZIMJJYTCU-QGZVFWFLSA-N 1 0 305.418 2.164 50 30 DEEARO C[NH+](C)CCN(Cc1cccnc1)C(=O)c1cccc(CC#N)c1 ZINC000079050170 521753616 /nfs/dbraw/zinc/75/36/16/521753616.db2.gz KSFXFCRBCMQXGV-UHFFFAOYSA-N 1 0 322.412 2.352 50 30 DEEARO C[NH+]=C(NCCc1cn2cccc(C)c2n1)N1CCC[C@@H](C)C1 ZINC000086564082 639041626 /nfs/dbraw/zinc/04/16/26/639041626.db2.gz GIXTXIIDDRECJY-CQSZACIVSA-N 1 0 313.449 2.493 50 30 DEEARO CCNC(NCc1ccc(C)cc1OC[C@H]1CCCO1)=[NH+]C ZINC000095975814 684053536 /nfs/dbraw/zinc/05/35/36/684053536.db2.gz FHYNIWVBLFBCLY-OAHLLOKOSA-N 1 0 305.422 2.238 50 30 DEEARO C[C@@H](CCN(C)Cc1ccc(C#CCO)s1)[NH+]1CCCC1 ZINC001506412242 1061954534 /nfs/dbraw/zinc/95/45/34/1061954534.db2.gz ALOKHYBWFYBHDX-HNNXBMFYSA-N 1 0 306.475 2.398 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC[C@@H]3C[N@H+](C)CC[C@H]32)N=N1 ZINC000952879700 1084219973 /nfs/dbraw/zinc/21/99/73/1084219973.db2.gz ABJPAUZTSRKYTA-HUUCEWRRSA-N 1 0 302.422 2.285 50 30 DEEARO C[NH+](C)CCCNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N ZINC000004994547 181187465 /nfs/dbraw/zinc/18/74/65/181187465.db2.gz YAXUTEJZUAUGRZ-UHFFFAOYSA-N 1 0 315.333 2.485 50 30 DEEARO C=CC[C@@]1(CO)CCC[N@H+](CC(=O)NCc2ccccc2F)C1 ZINC000091547423 193071475 /nfs/dbraw/zinc/07/14/75/193071475.db2.gz HEZUVYIGCHMAQE-GOSISDBHSA-N 1 0 320.408 2.093 50 30 DEEARO Cn1cncc1C[NH2+][C@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351779 194258918 /nfs/dbraw/zinc/25/89/18/194258918.db2.gz ZNNDIULKQJYGTF-AWEZNQCLSA-N 1 0 313.380 2.189 50 30 DEEARO C#CCNC(=O)C[NH2+]C(C)(C)c1ccc(Br)cc1 ZINC000058392408 184111717 /nfs/dbraw/zinc/11/17/17/184111717.db2.gz DYXVHLOGQDEVEE-UHFFFAOYSA-N 1 0 309.207 2.023 50 30 DEEARO N#Cc1ccc(NC(=O)CC[N@H+](C[C@@H]2CCOC2)C2CC2)cc1 ZINC000058325780 184105194 /nfs/dbraw/zinc/10/51/94/184105194.db2.gz OUTYBCOKOIGNJG-HNNXBMFYSA-N 1 0 313.401 2.388 50 30 DEEARO CCOc1cc(C=NNC(N)=[NH2+])ccc1OCc1ccccc1 ZINC000004549438 401726721 /nfs/dbraw/zinc/72/67/21/401726721.db2.gz FDACJEPIFBUJMU-RGVLZGJSSA-N 1 0 312.373 2.272 50 30 DEEARO C=CCOc1c(Br)cc(C[NH2+]CCO)cc1OC ZINC000002862170 401719593 /nfs/dbraw/zinc/71/95/93/401719593.db2.gz NQQTUAUKRGMCLO-UHFFFAOYSA-N 1 0 316.195 2.104 50 30 DEEARO CCCc1nc(N2CC[NH2+]CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020100307 401823182 /nfs/dbraw/zinc/82/31/82/401823182.db2.gz GKJNSMAMPGOBTL-UHFFFAOYSA-N 1 0 314.433 2.167 50 30 DEEARO N#Cc1ccc(N2CCC(C[NH+]3CCOCC3)CC2)c(F)c1 ZINC000096453517 402090811 /nfs/dbraw/zinc/09/08/11/402090811.db2.gz DHTNMUNRDQLRLA-UHFFFAOYSA-N 1 0 303.381 2.246 50 30 DEEARO CNC(NCc1ccccc1CN(C)Cc1ccco1)=[NH+]C ZINC000097212640 402118186 /nfs/dbraw/zinc/11/81/86/402118186.db2.gz LIOABQJRUHPGCC-UHFFFAOYSA-N 1 0 300.406 2.206 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)COc2ccc(C)c(C)c2)CC1 ZINC000096182299 402064631 /nfs/dbraw/zinc/06/46/31/402064631.db2.gz GRZMNDLQOXUHMP-UHFFFAOYSA-N 1 0 302.418 2.449 50 30 DEEARO Cc1sc(NC(=O)C[NH2+][C@H](C)[C@@H]2CCCO2)c(C#N)c1C ZINC000097374162 402122869 /nfs/dbraw/zinc/12/28/69/402122869.db2.gz MJQMSIHYPVRPAN-MFKMUULPSA-N 1 0 307.419 2.332 50 30 DEEARO CC(C)NC(=O)NC[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067956229 402180658 /nfs/dbraw/zinc/18/06/58/402180658.db2.gz ADCZGDFUKILONO-OAHLLOKOSA-N 1 0 314.433 2.478 50 30 DEEARO CCCNC(=O)CCNC(=[NH2+])Nc1ccc(OC(C)C)cc1 ZINC000069528940 402229509 /nfs/dbraw/zinc/22/95/09/402229509.db2.gz MNFCDFLWCIVQFP-UHFFFAOYSA-N 1 0 306.410 2.117 50 30 DEEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](c3nnc[nH]3)C2)cc1 ZINC000215221806 402282384 /nfs/dbraw/zinc/28/23/84/402282384.db2.gz JCHQIKDQHQNTLX-QGZVFWFLSA-N 1 0 324.428 2.307 50 30 DEEARO N#Cc1cccc(NCC2([NH+]3CCOCC3)CCCCC2)n1 ZINC000301271800 403608788 /nfs/dbraw/zinc/60/87/88/403608788.db2.gz KIWSBQAAMNVDHT-UHFFFAOYSA-N 1 0 300.406 2.400 50 30 DEEARO N#Cc1cccc(C[N@@H+]2C[C@@H](c3ccccc3)[C@H](C(N)=O)C2)c1 ZINC000411976633 404040514 /nfs/dbraw/zinc/04/05/14/404040514.db2.gz IUULFCWGSZDYCB-ZWKOTPCHSA-N 1 0 305.381 2.259 50 30 DEEARO CCN1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1c(C)cccc1C ZINC000004961989 279249632 /nfs/dbraw/zinc/24/96/32/279249632.db2.gz QXWGXAZZEIICQI-SFHVURJKSA-O 1 0 324.404 2.133 50 30 DEEARO C=CCNC(=O)[C@@H](C)N1CCC[N@H+](Cc2ccc(C)cc2)CC1 ZINC000032892860 518912170 /nfs/dbraw/zinc/91/21/70/518912170.db2.gz BLVQYMHNEMTTAU-QGZVFWFLSA-N 1 0 315.461 2.193 50 30 DEEARO CC[NH+]=C(NCc1ccnn1C)N(C)Cc1cccc(OC)c1 ZINC000073736288 520205164 /nfs/dbraw/zinc/20/51/64/520205164.db2.gz BMKKMPWPWHGVMG-UHFFFAOYSA-N 1 0 315.421 2.026 50 30 DEEARO CC[NH+](CC)CCNC=C(Br)C(=O)C(F)(F)F ZINC000025325723 520649224 /nfs/dbraw/zinc/64/92/24/520649224.db2.gz CXFPBHKSBCHTGL-BQYQJAHWSA-N 1 0 317.149 2.286 50 30 DEEARO N#CC1CCN(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000264240713 534584017 /nfs/dbraw/zinc/58/40/17/534584017.db2.gz HARTZZWHBFICBF-KRWDZBQOSA-N 1 0 312.417 2.206 50 30 DEEARO CC[NH+]=C(NCc1cccc(N(C)C)n1)N[C@@H]1CCCSC1 ZINC000095974613 641484342 /nfs/dbraw/zinc/48/43/42/641484342.db2.gz XSPAIWKULSFSMW-CQSZACIVSA-N 1 0 321.494 2.098 50 30 DEEARO N#Cc1cnc(NCC[N@@H+]2CCC[C@@H](c3ccccc3)C2)nc1N ZINC001506396248 1061934564 /nfs/dbraw/zinc/93/45/64/1061934564.db2.gz IODOIUQLDJLKAF-OAHLLOKOSA-N 1 0 322.416 2.222 50 30 DEEARO C[NH+]=C(NCc1nc(C)no1)NCc1ccc(SC)c(C)c1 ZINC000170590932 355986690 /nfs/dbraw/zinc/98/66/90/355986690.db2.gz RPCWVTCQVPTJRZ-UHFFFAOYSA-N 1 0 319.434 2.274 50 30 DEEARO CC(C)=CC[N@@H+]1CCN(CC#Cc2ccccc2)C[C@@H]1CCO ZINC000020536338 182228253 /nfs/dbraw/zinc/22/82/53/182228253.db2.gz AVQFTPFWZBDFOL-FQEVSTJZSA-N 1 0 312.457 2.373 50 30 DEEARO C[N@@H+]1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1 ZINC000020814520 182248145 /nfs/dbraw/zinc/24/81/45/182248145.db2.gz AOJGIRBRVQFSSB-UHFFFAOYSA-N 1 0 319.430 2.375 50 30 DEEARO C[N@H+](CCC(=O)Nc1ccc(C#N)cc1)C[C@@H]1CCCCO1 ZINC000057379215 184036373 /nfs/dbraw/zinc/03/63/73/184036373.db2.gz XLTNJTXBQXNKQV-INIZCTEOSA-N 1 0 301.390 2.388 50 30 DEEARO C=CCc1cc(C[NH+]2CCC3(CNC(=O)C3)CC2)ccc1O ZINC000065507707 184356982 /nfs/dbraw/zinc/35/69/82/184356982.db2.gz VIEWOIMQUKOXSK-UHFFFAOYSA-N 1 0 300.402 2.223 50 30 DEEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1cccc(F)c1 ZINC000005568813 401730029 /nfs/dbraw/zinc/73/00/29/401730029.db2.gz XZWYOMWEZHJTNS-UHFFFAOYSA-N 1 0 317.276 2.406 50 30 DEEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@H]1CCCN1c1cccnn1 ZINC000071859967 401688703 /nfs/dbraw/zinc/68/87/03/401688703.db2.gz ULKARYPHFRBQLT-QGZVFWFLSA-N 1 0 307.401 2.449 50 30 DEEARO C=CCCC(=O)N[C@@H](C)C[NH+]1CCN(c2ccccc2)CC1 ZINC000072295387 401707684 /nfs/dbraw/zinc/70/76/84/401707684.db2.gz DIJJMJAUVCGBOE-INIZCTEOSA-N 1 0 301.434 2.280 50 30 DEEARO CN(C)c1cc[n+](CC(=O)Nc2ccccc2OC(F)F)cc1 ZINC000002646813 401716484 /nfs/dbraw/zinc/71/64/84/401716484.db2.gz LIJGOFALYNTICZ-UHFFFAOYSA-O 1 0 322.335 2.280 50 30 DEEARO Cn1cc(CC(=O)NCC#CC[NH+]2CCCCC2)c2ccccc21 ZINC000075164739 401753454 /nfs/dbraw/zinc/75/34/54/401753454.db2.gz KHLDCSLIBNGTGQ-UHFFFAOYSA-N 1 0 323.440 2.326 50 30 DEEARO CCN(CC)C(=[NH2+])NC[C@@H](c1ccc(C)cc1)N1CCOCC1 ZINC000075583780 401763296 /nfs/dbraw/zinc/76/32/96/401763296.db2.gz HQATYJONRJGEGW-KRWDZBQOSA-N 1 0 318.465 2.025 50 30 DEEARO N#Cc1ccc(C[NH2+]C[C@H](O)CN2CCc3ccccc3C2)cc1 ZINC000048711459 402007070 /nfs/dbraw/zinc/00/70/70/402007070.db2.gz OJWSTQMTMFEPMG-FQEVSTJZSA-N 1 0 321.424 2.067 50 30 DEEARO N#Cc1ccc(N2CCC[C@H](C[NH+]3CCOCC3)C2)c(F)c1 ZINC000096429495 402085134 /nfs/dbraw/zinc/08/51/34/402085134.db2.gz BDDMLOXHLMWHOR-OAHLLOKOSA-N 1 0 303.381 2.246 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N[C@H](C)C[C@H](O)c2ccco2)CC1 ZINC000096468911 402093035 /nfs/dbraw/zinc/09/30/35/402093035.db2.gz ZJOSRJXNTBFTEF-HIFRSBDPSA-N 1 0 321.421 2.041 50 30 DEEARO C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000153844571 402174148 /nfs/dbraw/zinc/17/41/48/402174148.db2.gz XGZUBSKOEVLUJQ-KGLIPLIRSA-N 1 0 303.362 2.237 50 30 DEEARO N#Cc1cccnc1N[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000108119107 402246918 /nfs/dbraw/zinc/24/69/18/402246918.db2.gz WDVGZNPCJBTETF-MSOLQXFVSA-N 1 0 322.412 2.248 50 30 DEEARO CCN1CC[NH+](C[C@@H](C)CNc2ccc(C#N)cc2F)CC1 ZINC000189445759 402537916 /nfs/dbraw/zinc/53/79/16/402537916.db2.gz BTULBGTYXWWIRO-AWEZNQCLSA-N 1 0 304.413 2.383 50 30 DEEARO CC(C)[C@H]([NH2+][C@H](C)c1ccc(C#N)cc1)C(=O)N1CCOCC1 ZINC000097034648 280334533 /nfs/dbraw/zinc/33/45/33/280334533.db2.gz KEHHRYMHQGBALT-PBHICJAKSA-N 1 0 315.417 2.092 50 30 DEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1F)CC(C)C ZINC000036099658 518302750 /nfs/dbraw/zinc/30/27/50/518302750.db2.gz GULGWMWZGZBQFG-INIZCTEOSA-N 1 0 311.372 2.434 50 30 DEEARO C=CCc1cc(C)ccc1OCCOCCN1CC[NH+](C)CC1 ZINC000020118452 519129463 /nfs/dbraw/zinc/12/94/63/519129463.db2.gz CWSJKSXIQBCUPS-UHFFFAOYSA-N 1 0 318.461 2.366 50 30 DEEARO C[NH+]=C(NCCCOC1CCCCC1)NC[C@H](O)c1ccco1 ZINC000095397711 684052880 /nfs/dbraw/zinc/05/28/80/684052880.db2.gz DLCYOUTWJDVAMY-HNNXBMFYSA-N 1 0 323.437 2.217 50 30 DEEARO C=CCNC(NCc1ccc(C)cc1OC[C@@H]1CCOC1)=[NH+]C ZINC000097021823 684054515 /nfs/dbraw/zinc/05/45/15/684054515.db2.gz LLYFBCUHVLHQBI-OAHLLOKOSA-N 1 0 317.433 2.261 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC[C@H]3C[N@H+](C)CC[C@@H]32)N=N1 ZINC000952879699 792793222 /nfs/dbraw/zinc/79/32/22/792793222.db2.gz ABJPAUZTSRKYTA-GJZGRUSLSA-N 1 0 302.422 2.285 50 30 DEEARO C#CCCC1(CCC(=O)N2CC[C@]3(C2)CCC[N@@H+](C)C3)N=N1 ZINC000952881652 792796079 /nfs/dbraw/zinc/79/60/79/792796079.db2.gz PHMQHRYPSLRRCF-MRXNPFEDSA-N 1 0 302.422 2.286 50 30 DEEARO CCN1CCCC[C@@H]1C[NH2+]Cc1ccc(C#CCCO)cc1 ZINC000952981765 792858285 /nfs/dbraw/zinc/85/82/85/792858285.db2.gz KFZSQCHHCLVARH-LJQANCHMSA-N 1 0 300.446 2.385 50 30 DEEARO C=CCn1ncc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]cn3)C2)c1C ZINC000820505273 1090550206 /nfs/dbraw/zinc/55/02/06/1090550206.db2.gz LCOPYESHRKBDGO-AWEZNQCLSA-N 1 0 313.405 2.253 50 30 DEEARO CC[C@@H]1CN(C(C)=O)CC[C@H]1[NH2+]Cc1ccc(OC)c(C#N)c1 ZINC000089948871 185270756 /nfs/dbraw/zinc/27/07/56/185270756.db2.gz AWHZCCLSKRWTFZ-NVXWUHKLSA-N 1 0 315.417 2.303 50 30 DEEARO CC[C@@H]1CN(C(C)=O)CC[C@@H]1[NH2+]Cc1ccc(OC)c(C#N)c1 ZINC000089948869 185270804 /nfs/dbraw/zinc/27/08/04/185270804.db2.gz AWHZCCLSKRWTFZ-WBVHZDCISA-N 1 0 315.417 2.303 50 30 DEEARO C[C@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1C#N)[C@H]1CCCO1 ZINC000097111642 185411816 /nfs/dbraw/zinc/41/18/16/185411816.db2.gz KXDAWXQWQSCSAI-IINYFYTJSA-N 1 0 307.781 2.307 50 30 DEEARO O=C(C[n+]1ccccc1CNC(=O)c1ccco1)c1ccccc1 ZINC000005772672 353994619 /nfs/dbraw/zinc/99/46/19/353994619.db2.gz ZKXGTDYNBCSXEC-UHFFFAOYSA-O 1 0 321.356 2.380 50 30 DEEARO [NH2+]=C(NCCc1ccco1)N1CCN(c2ccc(F)cc2)CC1 ZINC000170621536 355990325 /nfs/dbraw/zinc/99/03/25/355990325.db2.gz PLQMKPKJQDINNO-UHFFFAOYSA-N 1 0 316.380 2.098 50 30 DEEARO O=C(CCSc1ccccc1)NCC#CC[NH+]1CCCC1 ZINC000085470553 192510861 /nfs/dbraw/zinc/51/08/61/192510861.db2.gz HCZUZXDJJYQXGD-UHFFFAOYSA-N 1 0 302.443 2.384 50 30 DEEARO Cc1[nH]c(C[N@@H+]2CCC[C@@H](C(=O)N3CCCC3)C2)cc1C#N ZINC000584884507 357325342 /nfs/dbraw/zinc/32/53/42/357325342.db2.gz YOUGGUZTKQEYME-CQSZACIVSA-N 1 0 300.406 2.029 50 30 DEEARO C[N@@H+]1CCCC[C@H]1CN1CCN(Cc2cc(C#N)cs2)CC1 ZINC000093148124 193207998 /nfs/dbraw/zinc/20/79/98/193207998.db2.gz SBQUPNJHBALXCS-INIZCTEOSA-N 1 0 318.490 2.222 50 30 DEEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccccc1F ZINC000018173037 182095917 /nfs/dbraw/zinc/09/59/17/182095917.db2.gz SHSNAHBZFLWRPN-UHFFFAOYSA-N 1 0 317.276 2.406 50 30 DEEARO N#Cc1ccc(C[N@@H+]2CCCC[C@H]2CN2CCOCC2)c(F)c1 ZINC000109820320 194290330 /nfs/dbraw/zinc/29/03/30/194290330.db2.gz KAUPWAHZNKPHHG-KRWDZBQOSA-N 1 0 317.408 2.384 50 30 DEEARO C[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)[C@H](C)n1cccn1 ZINC000069659103 184834178 /nfs/dbraw/zinc/83/41/78/184834178.db2.gz IXSLVRIXGMCLLW-NEPJUHHUSA-N 1 0 317.418 2.384 50 30 DEEARO N#CCCN(CCC#N)C(=O)C[N@@H+]1CCS[C@H]2CCCC[C@H]21 ZINC000075108146 401749472 /nfs/dbraw/zinc/74/94/72/401749472.db2.gz ZIPDLWIQAXBIGL-CABCVRRESA-N 1 0 320.462 2.002 50 30 DEEARO C=CC[NH+]=C(NCc1scnc1C)NCc1ccccn1 ZINC000072271903 401705597 /nfs/dbraw/zinc/70/55/97/401705597.db2.gz MFDGFTMCLCVFAM-UHFFFAOYSA-N 1 0 301.419 2.268 50 30 DEEARO CCC[NH+]=C(NCCCn1cc(C)cn1)N[C@H](C)[C@@H]1CCCO1 ZINC000072283472 401706180 /nfs/dbraw/zinc/70/61/80/401706180.db2.gz WIKHOVQFYZMTCB-CVEARBPZSA-N 1 0 321.469 2.094 50 30 DEEARO COc1ccc2oc(=O)c(C(=O)C[n+]3ccc(C)cc3)cc2c1 ZINC000002072132 401711615 /nfs/dbraw/zinc/71/16/15/401711615.db2.gz KXENLJMTDYRLGQ-UHFFFAOYSA-N 1 0 310.329 2.280 50 30 DEEARO C=C(C)C[N@H+](CC)C[C@H](O)COCc1ccc(OC)c(OC)c1 ZINC000009377467 401762108 /nfs/dbraw/zinc/76/21/08/401762108.db2.gz GIBIEFXULDDALN-INIZCTEOSA-N 1 0 323.433 2.479 50 30 DEEARO CC(C)Cc1nc(NCC[NH3+])c(C#N)c2c1COC(C)(C)C2 ZINC000022861528 401827322 /nfs/dbraw/zinc/82/73/22/401827322.db2.gz ZZZNSIYVBJASGO-UHFFFAOYSA-N 1 0 302.422 2.374 50 30 DEEARO C[C@H](Cc1cnccn1)[N@H+](C)Cc1ccc(C#CCCO)cc1 ZINC000097463584 402125453 /nfs/dbraw/zinc/12/54/53/402125453.db2.gz JBIGTYOAHBTSRD-MRXNPFEDSA-N 1 0 309.413 2.274 50 30 DEEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@H](CC[NH3+])C1 ZINC000067833518 402174355 /nfs/dbraw/zinc/17/43/55/402174355.db2.gz PDQCXUUVCXYNRS-HNNXBMFYSA-N 1 0 324.428 2.409 50 30 DEEARO C#CCNC(=O)[C@@]1(C(F)(F)F)CC[N@H+](Cc2ccccc2)C1 ZINC000069703487 402240044 /nfs/dbraw/zinc/24/00/44/402240044.db2.gz ZUUSJKJJQOPQQI-OAHLLOKOSA-N 1 0 310.319 2.190 50 30 DEEARO CC[N+]1(C=NC2=NN(c3cccc(C)c3)CC2)CCOCC1 ZINC000252641315 402659463 /nfs/dbraw/zinc/65/94/63/402659463.db2.gz ZBRBNPDVHYYZAL-UHFFFAOYSA-N 1 0 301.414 2.414 50 30 DEEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]C[C@@H]3CCC=CO3)C2=O)cc1 ZINC000275814577 403125577 /nfs/dbraw/zinc/12/55/77/403125577.db2.gz YDJDUDNQNHEUOZ-DLBZAZTESA-N 1 0 311.385 2.336 50 30 DEEARO CCC[C@H]1CN(c2ccc(C)c(C#N)n2)CC[N@@H+]1CCOC ZINC000302593499 403711495 /nfs/dbraw/zinc/71/14/95/403711495.db2.gz APSWJWLWKBFDRD-HNNXBMFYSA-N 1 0 302.422 2.199 50 30 DEEARO O=C(C[C@H]1CCOC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000330149725 404566361 /nfs/dbraw/zinc/56/63/61/404566361.db2.gz VHDOMKIHFSFTJA-OAHLLOKOSA-N 1 0 310.438 2.405 50 30 DEEARO COCC[NH+]1[C@H](C)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@H]1C ZINC000097145272 274034666 /nfs/dbraw/zinc/03/46/66/274034666.db2.gz RVWYQFLEJFSFIW-CHWSQXEVSA-N 1 0 318.377 2.012 50 30 DEEARO Cc1ccc(C(=[NH2+])NOC(=O)Cc2ccc(Cl)cc2)n1C ZINC000004785038 525943011 /nfs/dbraw/zinc/94/30/11/525943011.db2.gz WOKMMXMPMHXUSJ-UHFFFAOYSA-N 1 0 305.765 2.393 50 30 DEEARO CC[NH+]=C(NCCn1cccc1)NCc1cc(C#N)ccc1F ZINC000195546159 528808428 /nfs/dbraw/zinc/80/84/28/528808428.db2.gz FRXUJGGYIUAWBK-UHFFFAOYSA-N 1 0 313.380 2.254 50 30 DEEARO C[NH+]=C(NC[C@H](C)c1cccs1)N(C)Cc1cnn(C)c1 ZINC000089018495 684019228 /nfs/dbraw/zinc/01/92/28/684019228.db2.gz LNNXZGPAYQCBQZ-LBPRGKRZSA-N 1 0 305.451 2.293 50 30 DEEARO Cc1ccc(C2[N+](=O)[C@]3(CCCCC3=NO)N(O)C2(C)C)o1 ZINC000885816334 691945050 /nfs/dbraw/zinc/94/50/50/691945050.db2.gz DRHZEMHEGIGUOT-OAHLLOKOSA-N 1 0 307.350 2.471 50 30 DEEARO N#Cc1ccc(C[C@@H]2CC[C@H](C[NH+]3CCSCC3)O2)nc1 ZINC000952854481 792779331 /nfs/dbraw/zinc/77/93/31/792779331.db2.gz ODVMMLUTUDFQLH-JKSUJKDBSA-N 1 0 303.431 2.092 50 30 DEEARO N#Cc1cnc(NCC[N@@H+]2CCC[C@H](c3ccccc3)C2)nc1N ZINC001506396227 1061936760 /nfs/dbraw/zinc/93/67/60/1061936760.db2.gz IODOIUQLDJLKAF-HNNXBMFYSA-N 1 0 322.416 2.222 50 30 DEEARO N#Cc1cnc(N[C@@H]2CCC[N@H+](Cc3cccs3)C2)nc1N ZINC001506399675 1061938900 /nfs/dbraw/zinc/93/89/00/1061938900.db2.gz CENNKIBMOASLCB-GFCCVEGCSA-N 1 0 314.418 2.068 50 30 DEEARO Cc1c(Cl)cccc1NC(=O)CC[NH+]=C(N(C)C)N(C)C ZINC000097001360 185396228 /nfs/dbraw/zinc/39/62/28/185396228.db2.gz KVOWHGGDHTXRPK-UHFFFAOYSA-N 1 0 310.829 2.456 50 30 DEEARO COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](C1CC1)[NH+]1CCCC1 ZINC000097376427 355705199 /nfs/dbraw/zinc/70/51/99/355705199.db2.gz NQILNFRBLHGBNC-NVXWUHKLSA-N 1 0 313.401 2.250 50 30 DEEARO CCNC(N[C@@H]1CCN(c2ccccc2OC(F)F)C1)=[NH+]C ZINC000170656256 355991135 /nfs/dbraw/zinc/99/11/35/355991135.db2.gz BITRDGPHIAWUES-LLVKDONJSA-N 1 0 312.364 2.052 50 30 DEEARO N#Cc1c[nH]c(C(=O)NCC2CC[NH+](C3CCCC3)CC2)c1 ZINC000670444891 540934726 /nfs/dbraw/zinc/93/47/26/540934726.db2.gz CDVYQTQICXXWST-UHFFFAOYSA-N 1 0 300.406 2.271 50 30 DEEARO CC1(C#N)CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCOCC3)C2)CC1 ZINC000670448719 540934997 /nfs/dbraw/zinc/93/49/97/540934997.db2.gz VYNDNVBNGSWOHD-OAHLLOKOSA-N 1 0 319.449 2.030 50 30 DEEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100053259 193793769 /nfs/dbraw/zinc/79/37/69/193793769.db2.gz ZBZIFBFGQSIRMA-LBPRGKRZSA-N 1 0 323.393 2.176 50 30 DEEARO CC[N@H+](CC(=O)N1CCO[C@@H](C)C1)[C@@H](C)c1ccc(C#N)cc1 ZINC000042741821 183304483 /nfs/dbraw/zinc/30/44/83/183304483.db2.gz ZBTSRWHHXHXDLC-GJZGRUSLSA-N 1 0 315.417 2.188 50 30 DEEARO C[C@H](CNS(=O)(=O)c1cccc(C#N)c1)[N@@H+]1CCCC[C@@H]1C ZINC000105579282 194113371 /nfs/dbraw/zinc/11/33/71/194113371.db2.gz STQGUWGLXYGXJY-UONOGXRCSA-N 1 0 321.446 2.099 50 30 DEEARO Cc1nc(C[NH3+])cc(N2CCC(C#N)(c3ccccc3)CC2)n1 ZINC000067689129 134836255 /nfs/dbraw/zinc/83/62/55/134836255.db2.gz UNQXDGSHHUBMGD-UHFFFAOYSA-N 1 0 307.401 2.306 50 30 DEEARO NC(=NOC[C@H]1CCOC1)c1ccccc1C[NH+]1CCCCC1 ZINC000072296235 401707795 /nfs/dbraw/zinc/70/77/95/401707795.db2.gz RPMSEHBLWFABTN-HNNXBMFYSA-N 1 0 317.433 2.346 50 30 DEEARO N#Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 ZINC000002471268 401714074 /nfs/dbraw/zinc/71/40/74/401714074.db2.gz QVISHXGHKAVTOX-UHFFFAOYSA-N 1 0 302.151 2.491 50 30 DEEARO Cn1cc(CN2CC[NH+](C3CC3)CC2)c(-c2ccc(C#N)cc2)n1 ZINC000095995481 402044684 /nfs/dbraw/zinc/04/46/84/402044684.db2.gz NJDHUQHIIGAKAV-UHFFFAOYSA-N 1 0 321.428 2.239 50 30 DEEARO C=CCn1cc(C[N@H+](C)C[C@@H]2CC(=O)N(C(C)(C)C)C2)c(C)n1 ZINC000055182465 402077019 /nfs/dbraw/zinc/07/70/19/402077019.db2.gz QYTHTXFCYNVWFM-HNNXBMFYSA-N 1 0 318.465 2.456 50 30 DEEARO C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000153844779 402174129 /nfs/dbraw/zinc/17/41/29/402174129.db2.gz XGZUBSKOEVLUJQ-ZIAGYGMSSA-N 1 0 303.362 2.237 50 30 DEEARO CC[C@@H](C#N)NC(=O)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000069455915 402224858 /nfs/dbraw/zinc/22/48/58/402224858.db2.gz VALALNVKOMVTJM-ZBFHGGJFSA-N 1 0 303.381 2.456 50 30 DEEARO N#Cc1ccc(C[N@H+]2CCCN(Cc3ccnc(N)c3)CC2)cc1 ZINC000170089277 402503426 /nfs/dbraw/zinc/50/34/26/402503426.db2.gz QGRJKJIOTMVIAU-UHFFFAOYSA-N 1 0 321.428 2.243 50 30 DEEARO N#Cc1ccccc1C[N@H+]1C[C@@H](CO)[C@H](c2nc(C3CC3)no2)C1 ZINC000257187925 402701209 /nfs/dbraw/zinc/70/12/09/402701209.db2.gz MFYOTDINGUWMHU-JKSUJKDBSA-N 1 0 324.384 2.027 50 30 DEEARO C=CCC[C@H](O)C[N@H+]1CCC[C@@H](C(=O)N2CCC(C)CC2)C1 ZINC000195539855 402850809 /nfs/dbraw/zinc/85/08/09/402850809.db2.gz QIAYZXQBELYIIY-SJORKVTESA-N 1 0 308.466 2.284 50 30 DEEARO N#Cc1ncccc1-c1cccc(C(=O)NCC[NH+]2CCCC2)c1 ZINC000299777868 403572367 /nfs/dbraw/zinc/57/23/67/403572367.db2.gz PDKYWQPJJVQGEK-UHFFFAOYSA-N 1 0 320.396 2.446 50 30 DEEARO N#Cc1ccnc(-c2ccc(C(=O)NCC3CC[NH2+]CC3)cc2)c1 ZINC000426518933 405366159 /nfs/dbraw/zinc/36/61/59/405366159.db2.gz IMQPIJORSJAKEI-UHFFFAOYSA-N 1 0 320.396 2.350 50 30 DEEARO CN(C(=[NH2+])NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1 ZINC000195559330 225207508 /nfs/dbraw/zinc/20/75/08/225207508.db2.gz WPKRQGZNAOGZCO-LBPRGKRZSA-N 1 0 310.442 2.042 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1cccc(OC)c1 ZINC000036100207 518991118 /nfs/dbraw/zinc/99/11/18/518991118.db2.gz QEDJBKIBIIPYLQ-QGZVFWFLSA-N 1 0 323.433 2.097 50 30 DEEARO C[C@@H](C(=O)N(CCC#N)C[C@@H]1CCOC1)[NH+]1CCCCCC1 ZINC000088428021 524090814 /nfs/dbraw/zinc/09/08/14/524090814.db2.gz PQMVJWVYDDNWOP-HOTGVXAUSA-N 1 0 307.438 2.030 50 30 DEEARO C=CCOc1ccc(C(=O)N(C)C[C@@H]2CCC[N@@H+]2C)cc1OC ZINC000422017857 526835556 /nfs/dbraw/zinc/83/55/56/526835556.db2.gz IHHOXKRNBVYJIQ-HNNXBMFYSA-N 1 0 318.417 2.426 50 30 DEEARO CCn1cnnc1CNC(NC[C@H](C)c1ccc(C)cc1)=[NH+]C ZINC000095406390 684052748 /nfs/dbraw/zinc/05/27/48/684052748.db2.gz NWZQJQHCNCESPX-AWEZNQCLSA-N 1 0 314.437 2.075 50 30 DEEARO CN(C)C(NCc1ccccc1)=[NH+]CCC(=O)N1CCCCC1 ZINC000097001269 684054687 /nfs/dbraw/zinc/05/46/87/684054687.db2.gz VOSJRLADPLPIHJ-UHFFFAOYSA-N 1 0 316.449 2.096 50 30 DEEARO CC[C@H](CC#N)[NH2+][C@@H](C)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000585117454 789706431 /nfs/dbraw/zinc/70/64/31/789706431.db2.gz DQRVFWXFMVUIKE-BFHYXJOUSA-N 1 0 311.426 2.293 50 30 DEEARO C#CCCC1(CCC(=O)NC2CC[NH+](CC(=C)C)CC2)N=N1 ZINC000952883185 792797210 /nfs/dbraw/zinc/79/72/10/792797210.db2.gz VDMJTXGAAIPMQM-UHFFFAOYSA-N 1 0 302.422 2.499 50 30 DEEARO N#Cc1cnc(N[C@H]2CCC[N@H+](Cc3cccs3)C2)nc1N ZINC001506399680 1061939970 /nfs/dbraw/zinc/93/99/70/1061939970.db2.gz CENNKIBMOASLCB-LBPRGKRZSA-N 1 0 314.418 2.068 50 30 DEEARO C=CCN(Cc1ccccc1C)C(=O)C1CC[NH+](CCO)CC1 ZINC001506431525 1061980491 /nfs/dbraw/zinc/98/04/91/1061980491.db2.gz NQKKXUNWEINOFC-UHFFFAOYSA-N 1 0 316.445 2.214 50 30 DEEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(c3nnc[nH]3)CC2)cc1 ZINC000820608325 1090556186 /nfs/dbraw/zinc/55/61/86/1090556186.db2.gz SIQVNVRMSZGRQW-UHFFFAOYSA-N 1 0 324.428 2.307 50 30 DEEARO Cc1oc(NC(=O)C[NH2+][C@@H](C)[C@H](C)n2cccn2)c(C#N)c1C ZINC000084061179 539391940 /nfs/dbraw/zinc/39/19/40/539391940.db2.gz HPUGSLZKSIMFJI-RYUDHWBXSA-N 1 0 315.377 2.142 50 30 DEEARO COC(=NC(=O)c1cccc(F)c1)NCC[NH+]1CCCCC1 ZINC000035817198 354164485 /nfs/dbraw/zinc/16/44/85/354164485.db2.gz CCXRMWARQZCEEX-UHFFFAOYSA-N 1 0 307.369 2.044 50 30 DEEARO N#Cc1c[nH]c(C(=O)NCC[N@@H+]2CC[C@@H](c3ccccc3)C2)c1 ZINC000426425529 283083909 /nfs/dbraw/zinc/08/39/09/283083909.db2.gz ZBOHFAHUTCOFPA-MRXNPFEDSA-N 1 0 308.385 2.106 50 30 DEEARO N#Cc1ccc(N2CCC([NH2+][C@H]3CCCSC3)CC2)nc1 ZINC000097370835 355703894 /nfs/dbraw/zinc/70/38/94/355703894.db2.gz CIHKNQUSSHDTOJ-HNNXBMFYSA-N 1 0 302.447 2.407 50 30 DEEARO Cc1cc(C#N)c(NCCC[N@@H+]2CCCC[C@H]2CO)nc1C ZINC000670454402 540935575 /nfs/dbraw/zinc/93/55/75/540935575.db2.gz SZOGHGRKDYQQFN-INIZCTEOSA-N 1 0 302.422 2.219 50 30 DEEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000012421469 181760488 /nfs/dbraw/zinc/76/04/88/181760488.db2.gz UPMWKRCNVAHMBF-CRAIPNDOSA-N 1 0 311.466 2.180 50 30 DEEARO C=CCNC(=S)NC[C@H](c1ccc(OC)cc1)[NH+]1CCCC1 ZINC000016315629 182040119 /nfs/dbraw/zinc/04/01/19/182040119.db2.gz BJMYPLMEINGZHP-MRXNPFEDSA-N 1 0 319.474 2.482 50 30 DEEARO C#CCOc1ccccc1C[NH2+]C1CCN(C(=O)C2CC2)CC1 ZINC000042209477 183243040 /nfs/dbraw/zinc/24/30/40/183243040.db2.gz TWCFJQKXCXYZPJ-UHFFFAOYSA-N 1 0 312.413 2.189 50 30 DEEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)[C@@H](C)Oc2ccccc2C#N)C1 ZINC000065586398 184368989 /nfs/dbraw/zinc/36/89/89/184368989.db2.gz UZHPWNNIZROYDX-CABCVRRESA-N 1 0 315.417 2.172 50 30 DEEARO C[C@@H](C1CCN(C(=O)c2cc(C#N)c[nH]2)CC1)[NH+]1CCCC1 ZINC000299782620 533389907 /nfs/dbraw/zinc/38/99/07/533389907.db2.gz TUVZFRHJORUJPE-ZDUSSCGKSA-N 1 0 300.406 2.223 50 30 DEEARO CCCCNC(NCc1ccc(N2CCOCC2)c(F)c1)=[NH+]C ZINC000073003270 401715340 /nfs/dbraw/zinc/71/53/40/401715340.db2.gz GSXLGHSSCHKCBF-UHFFFAOYSA-N 1 0 322.428 2.127 50 30 DEEARO CC[N@@H+]1CCCC[C@@H]1CNC(=O)NCc1cc(C#N)ccc1F ZINC000076086845 401781937 /nfs/dbraw/zinc/78/19/37/401781937.db2.gz SFIHMRMUIGUAEM-OAHLLOKOSA-N 1 0 318.396 2.371 50 30 DEEARO N#Cc1ccc(N2CC[C@H](C[NH+]3CCOCC3)C2)cc1Cl ZINC000078404355 401850416 /nfs/dbraw/zinc/85/04/16/401850416.db2.gz IRKPIOWEJRMTLS-CYBMUJFWSA-N 1 0 305.809 2.370 50 30 DEEARO N#CCCNC(=O)C[NH+]1CCC(CCc2ccc(O)cc2)CC1 ZINC000044906968 401950551 /nfs/dbraw/zinc/95/05/51/401950551.db2.gz ZXBHPCZRJMWSAV-UHFFFAOYSA-N 1 0 315.417 2.067 50 30 DEEARO C[NH2+]CCCc1[nH]nc(NC(=O)c2coc3ccccc23)c1C#N ZINC000089676134 401957125 /nfs/dbraw/zinc/95/71/25/401957125.db2.gz MUIHKOBXDAHEJO-UHFFFAOYSA-N 1 0 323.356 2.432 50 30 DEEARO Cc1nnc(NC2CC[NH+](Cc3ccncc3)CC2)c(C#N)c1C ZINC000052447949 402042182 /nfs/dbraw/zinc/04/21/82/402042182.db2.gz SOKPCTWDWGUAMA-UHFFFAOYSA-N 1 0 322.416 2.437 50 30 DEEARO C=C(C)COc1cccc(C[NH2+]CCN2CCC(O)CC2)c1 ZINC000055036943 402074592 /nfs/dbraw/zinc/07/45/92/402074592.db2.gz FNBPGCUFDCYVFA-UHFFFAOYSA-N 1 0 304.434 2.188 50 30 DEEARO CC(C)(C)[C@@H](O)C[NH+]1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000069630531 402235834 /nfs/dbraw/zinc/23/58/34/402235834.db2.gz ABENXZOJOBDMGJ-KRWDZBQOSA-N 1 0 301.434 2.083 50 30 DEEARO C[C@H]1CN(c2ccc(C#N)cn2)CC[N@@H+]1C[C@H](O)c1ccccc1 ZINC000069738851 402241912 /nfs/dbraw/zinc/24/19/12/402241912.db2.gz HFWSWSYULWDHEM-YJBOKZPZSA-N 1 0 322.412 2.197 50 30 DEEARO CN(C)C(=[NH2+])NCCCOc1ncc(C(F)(F)F)cc1Cl ZINC000155551965 402260737 /nfs/dbraw/zinc/26/07/37/402260737.db2.gz IVOGCVZCXLDYOW-UHFFFAOYSA-N 1 0 324.734 2.399 50 30 DEEARO CC1(C)C[C@H]([NH2+]CC(=O)Nc2sccc2C#N)C(C)(C)O1 ZINC000132593602 196269175 /nfs/dbraw/zinc/26/91/75/196269175.db2.gz QFEMRPIYXUAWRA-NSHDSACASA-N 1 0 307.419 2.494 50 30 DEEARO Cc1ccc([C@H](C)[N@H+](C)CCC(=O)N(CC#N)CC#N)s1 ZINC000058342388 525884906 /nfs/dbraw/zinc/88/49/06/525884906.db2.gz ITPBKALBIQBATD-ZDUSSCGKSA-N 1 0 304.419 2.315 50 30 DEEARO C=CCn1c(SC[C@H]2CCCOC2)nnc1C1CC[NH2+]CC1 ZINC000426535959 527342677 /nfs/dbraw/zinc/34/26/77/527342677.db2.gz VNQXPRRMTUJPCR-ZDUSSCGKSA-N 1 0 322.478 2.450 50 30 DEEARO CCC[C@H]1CCN(C(NCc2cccc(C(=O)NC)c2)=[NH+]C)C1 ZINC000097011753 641615708 /nfs/dbraw/zinc/61/57/08/641615708.db2.gz NCYCHTLKFXMJOC-AWEZNQCLSA-N 1 0 316.449 2.244 50 30 DEEARO CC[NH+]=C(NCc1ncnn1C)N[C@H](C)c1cccc(Cl)c1 ZINC000086651201 684013150 /nfs/dbraw/zinc/01/31/50/684013150.db2.gz WQDZPIJYALELLC-LLVKDONJSA-N 1 0 320.828 2.285 50 30 DEEARO C[C@H]1CCCC[N@@H+]1C1CN(Cc2cc(C#CCO)cs2)C1 ZINC000828644539 783837210 /nfs/dbraw/zinc/83/72/10/783837210.db2.gz AVBVBZGXFSTUJY-AWEZNQCLSA-N 1 0 304.459 2.151 50 30 DEEARO C=C(C)CNC(=[NH2+])NCc1cc(Cl)c2c(c1)OCCCO2 ZINC000095948294 1088867947 /nfs/dbraw/zinc/86/79/47/1088867947.db2.gz STMCYQMZGWGKQL-UHFFFAOYSA-N 1 0 309.797 2.482 50 30 DEEARO CCc1nc(NCC[NH+](C)C)c(C#N)c2c1COC(C)(C)C2 ZINC000004837452 181159844 /nfs/dbraw/zinc/15/98/44/181159844.db2.gz RNLLGJDCOBQJCK-UHFFFAOYSA-N 1 0 302.422 2.340 50 30 DEEARO C=CC[N@H+]1CC[C@@H](CNC(=O)N(C)Cc2ccc(CC)cn2)C1 ZINC000584886361 357324884 /nfs/dbraw/zinc/32/48/84/357324884.db2.gz IRQGJJDSIJUZTE-INIZCTEOSA-N 1 0 316.449 2.293 50 30 DEEARO C=C(C)CNC(=S)NC[C@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000040071329 183031595 /nfs/dbraw/zinc/03/15/95/183031595.db2.gz UVSZYKJJPIIRGE-AWEZNQCLSA-N 1 0 303.475 2.473 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@H](C)COc2ccccc2C)CC1 ZINC000065520695 184358999 /nfs/dbraw/zinc/35/89/99/184358999.db2.gz UZMLLTYQPVAMPS-MRXNPFEDSA-N 1 0 314.429 2.224 50 30 DEEARO COc1ccc(OCc2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000000108786 401688107 /nfs/dbraw/zinc/68/81/07/401688107.db2.gz NVHZQSKTDRPYFA-UHFFFAOYSA-N 1 0 316.361 2.107 50 30 DEEARO Cc1noc(CCCNC(NCc2ccccc2)=[NH+]C(C)C)n1 ZINC000072624193 401711008 /nfs/dbraw/zinc/71/10/08/401711008.db2.gz BKQPAMKMVLUFBF-UHFFFAOYSA-N 1 0 315.421 2.454 50 30 DEEARO O=C(NCC#CC[NH+]1CCCCC1)Nc1ccc2c(c1)OCO2 ZINC000075164791 401753248 /nfs/dbraw/zinc/75/32/48/401753248.db2.gz URQXIIHSGKEZON-UHFFFAOYSA-N 1 0 315.373 2.026 50 30 DEEARO CCOc1ccc(NC(=O)NCC#CC[NH+]2CCCC2)cc1 ZINC000075164665 401753406 /nfs/dbraw/zinc/75/34/06/401753406.db2.gz CEBPIOKLKUWXAU-UHFFFAOYSA-N 1 0 301.390 2.306 50 30 DEEARO CC[C@@H](O)C[NH+]1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000095944357 402035824 /nfs/dbraw/zinc/03/58/24/402035824.db2.gz OXRXKYSOKAGVOW-OAHLLOKOSA-N 1 0 318.377 2.114 50 30 DEEARO Cc1c(C[NH2+][C@H](Cc2ccccc2)CN(C)C)cc(C#N)n1C ZINC000057996689 402098602 /nfs/dbraw/zinc/09/86/02/402098602.db2.gz VJTURLGXGLPLDU-GOSISDBHSA-N 1 0 310.445 2.468 50 30 DEEARO Cn1cc(C[NH2+]C[C@@H](O)C(C)(C)C)c(-c2ccc(C#N)cc2)n1 ZINC000097232517 402118674 /nfs/dbraw/zinc/11/86/74/402118674.db2.gz PXKBGLWPDLRJLY-MRXNPFEDSA-N 1 0 312.417 2.455 50 30 DEEARO CCN(CC#N)C(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1 ZINC000069433805 402223392 /nfs/dbraw/zinc/22/33/92/402223392.db2.gz KFIGDIKFEPJYBE-UHFFFAOYSA-N 1 0 314.433 2.203 50 30 DEEARO C#CCNC(=O)C1CC[NH+](CCCCC2CCOCC2)CC1 ZINC000252478463 402653843 /nfs/dbraw/zinc/65/38/43/402653843.db2.gz AMUHKFHUYLQFRZ-UHFFFAOYSA-N 1 0 306.450 2.045 50 30 DEEARO N#Cc1ccc(CN(CCN2CCOCC2)c2ccccc2)o1 ZINC000191972510 402702196 /nfs/dbraw/zinc/70/21/96/402702196.db2.gz PVBCYVXUFHKSJB-UHFFFAOYSA-N 1 0 311.385 2.490 50 30 DEEARO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)c(OC)c1 ZINC000018222904 286263210 /nfs/dbraw/zinc/26/32/10/286263210.db2.gz DAKNALKVCQVSRI-UHFFFAOYSA-N 1 0 324.384 2.208 50 30 DEEARO Cc1ccccc1[C@@H]1CC[N@H+](CCNC(=O)c2cc(C#N)c[nH]2)C1 ZINC000299790862 403575837 /nfs/dbraw/zinc/57/58/37/403575837.db2.gz BPIMHTARZABWLH-MRXNPFEDSA-N 1 0 322.412 2.414 50 30 DEEARO C[NH+]1CCC(N(Cc2ccco2)C(=O)c2cc(C#N)c[nH]2)CC1 ZINC000177849479 273869020 /nfs/dbraw/zinc/86/90/20/273869020.db2.gz YFIFDKSOJFMOJX-UHFFFAOYSA-N 1 0 312.373 2.216 50 30 DEEARO Cc1cc(N2CC[NH+](C)CC2)n2c3ccccc3nc2c1C#N ZINC000000357689 274706255 /nfs/dbraw/zinc/70/62/55/274706255.db2.gz VNYWJJHYUBPQIA-UHFFFAOYSA-N 1 0 305.385 2.419 50 30 DEEARO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+]12CCN(CC1)CC2 ZINC000013509723 279992160 /nfs/dbraw/zinc/99/21/60/279992160.db2.gz ZJMONDWELKSROR-IKGGRYGDSA-N 1 0 309.474 2.136 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cc(OC)cc(OC)c1)C(C)C ZINC000036095080 518988134 /nfs/dbraw/zinc/98/81/34/518988134.db2.gz CBTUVHKZYDMQBS-INIZCTEOSA-N 1 0 323.433 2.478 50 30 DEEARO [NH2+]=C(NCc1cccc(C(=O)N2CCCC2)c1)NCC1CCC1 ZINC000069808798 526804571 /nfs/dbraw/zinc/80/45/71/526804571.db2.gz PNQNXQVERXGSGB-UHFFFAOYSA-N 1 0 314.433 2.127 50 30 DEEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@@]1(O)CCO2 ZINC000252427632 640615055 /nfs/dbraw/zinc/61/50/55/640615055.db2.gz ALNKTVLUDWIWIH-AJVNXVRISA-N 1 0 312.413 2.313 50 30 DEEARO CN(CC[NH+]1CCCCCC1)Cc1cc(C#CCO)cs1 ZINC000828644573 783837489 /nfs/dbraw/zinc/83/74/89/783837489.db2.gz FYNSNGOEQIPCGH-UHFFFAOYSA-N 1 0 306.475 2.400 50 30 DEEARO C=CCc1cc(C[NH2+]CCN2CCC[C@H](CO)C2)ccc1OC ZINC000952961347 792805584 /nfs/dbraw/zinc/80/55/84/792805584.db2.gz HVXPJQAZQYKJSR-KRWDZBQOSA-N 1 0 318.461 2.218 50 30 DEEARO C=CCNC(=O)C[N@@H+](CCCO)Cc1cccc2ccccc21 ZINC001506408716 1061950320 /nfs/dbraw/zinc/95/03/20/1061950320.db2.gz ORCIINPCUBYNAB-UHFFFAOYSA-N 1 0 312.413 2.326 50 30 DEEARO C#CCN1CCC([NH2+]CCN2CC[C@H](c3ccccc3)C2)CC1 ZINC000820365051 1090546155 /nfs/dbraw/zinc/54/61/55/1090546155.db2.gz CWCMUYAQQMOLEW-IBGZPJMESA-N 1 0 311.473 2.163 50 30 DEEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cc(C(C)=O)cn1C ZINC000089967876 185272289 /nfs/dbraw/zinc/27/22/89/185272289.db2.gz OOZZBMKFKFJCCC-ZDUSSCGKSA-N 1 0 304.390 2.118 50 30 DEEARO CCn1cc(CC[NH+]2CCN(Cc3ccc(C#N)cc3)CC2)cn1 ZINC000390834543 540135484 /nfs/dbraw/zinc/13/54/84/540135484.db2.gz BJZOQZLCADSCKP-UHFFFAOYSA-N 1 0 323.444 2.135 50 30 DEEARO Cc1ccc(N2CCC[C@@H](N(C)C[C@@H](C#N)CCC#N)C2)nn1 ZINC000106908468 355726953 /nfs/dbraw/zinc/72/69/53/355726953.db2.gz IPGFARAGHVNUCF-HZPDHXFCSA-N 1 0 312.421 2.129 50 30 DEEARO C[NH+]=C(NCc1ccon1)N[C@H](C)c1cc(OC)ccc1OC ZINC000170660432 355991067 /nfs/dbraw/zinc/99/10/67/355991067.db2.gz PNKBCOPREPMOHU-LLVKDONJSA-N 1 0 318.377 2.118 50 30 DEEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12 ZINC000067770361 283261844 /nfs/dbraw/zinc/26/18/44/283261844.db2.gz YKLVVDBZXCHBMD-GXFFZTMASA-N 1 0 322.368 2.305 50 30 DEEARO CC[N@H+](C)C1(CNC(=O)c2ccc(C#N)nc2)CCCCC1 ZINC000670456729 540936094 /nfs/dbraw/zinc/93/60/94/540936094.db2.gz VAXZMTZHNKSPFY-UHFFFAOYSA-N 1 0 300.406 2.338 50 30 DEEARO C[C@@H]([NH2+]CC(=O)N(C)C1(C#N)CCCCC1)[C@H](C)n1cccn1 ZINC000089598336 296115511 /nfs/dbraw/zinc/11/55/11/296115511.db2.gz DKLZQEBRLGVHOS-CABCVRRESA-N 1 0 317.437 2.107 50 30 DEEARO CC(=O)C(C(C)=O)[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 ZINC000017206342 182079820 /nfs/dbraw/zinc/07/98/20/182079820.db2.gz UDYLCMGYJJWLLL-UHFFFAOYSA-N 1 0 301.341 2.247 50 30 DEEARO C=CCNC(=[NH2+])NC[C@H](c1ccc(OC)cc1)N1CCCCC1 ZINC000058162938 184083446 /nfs/dbraw/zinc/08/34/46/184083446.db2.gz NFKZOGUSXPILJC-QGZVFWFLSA-N 1 0 316.449 2.313 50 30 DEEARO COc1ccc(C(=O)C[n+]2cccc(C)c2C)cc1[N+](=O)[O-] ZINC000001955986 401711619 /nfs/dbraw/zinc/71/16/19/401711619.db2.gz OTDNKKYZMLOZOH-UHFFFAOYSA-N 1 0 301.322 2.391 50 30 DEEARO CC[NH+](CC)CC#CCNC(=O)NCc1ccc(Cl)cc1 ZINC000075164414 401753375 /nfs/dbraw/zinc/75/33/75/401753375.db2.gz FZEIIPFGTRZRJC-UHFFFAOYSA-N 1 0 307.825 2.484 50 30 DEEARO COc1cc(C)nc(CO[NH+]=C(N)c2ccc(N(C)C)cc2)c1 ZINC000089587403 401952910 /nfs/dbraw/zinc/95/29/10/401952910.db2.gz VJFYWZRQQHPHLK-UHFFFAOYSA-N 1 0 314.389 2.302 50 30 DEEARO N#Cc1cccnc1N[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1CO ZINC000095971000 402038942 /nfs/dbraw/zinc/03/89/42/402038942.db2.gz WDVGZNPCJBTETF-ZWKOTPCHSA-N 1 0 322.412 2.248 50 30 DEEARO N#Cc1c(Cl)nsc1NCCCC[NH+]1CCOCC1 ZINC000048560889 402001995 /nfs/dbraw/zinc/00/19/95/402001995.db2.gz NDJNSBIIUZXHCD-UHFFFAOYSA-N 1 0 300.815 2.192 50 30 DEEARO CSCC[N@H+](C)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000097048467 402102707 /nfs/dbraw/zinc/10/27/07/402102707.db2.gz OAJAEQVBYHGZSM-HNNXBMFYSA-N 1 0 303.431 2.348 50 30 DEEARO CC[NH+]1CCN([C@H]2CCN(c3cc(Cl)ccc3C#N)C2)CC1 ZINC000122978854 402104588 /nfs/dbraw/zinc/10/45/88/402104588.db2.gz PUANUTLHADKFFK-INIZCTEOSA-N 1 0 318.852 2.428 50 30 DEEARO C[NH+](C)CCN(Cc1cccnc1)C(=O)c1cccc(C#N)c1 ZINC000069739978 402241630 /nfs/dbraw/zinc/24/16/30/402241630.db2.gz MGYYLJKFCVIQQJ-UHFFFAOYSA-N 1 0 308.385 2.157 50 30 DEEARO CC[NH+]=C(NCCOC)NCc1ccc(COC(C)C)cc1 ZINC000071804048 402279653 /nfs/dbraw/zinc/27/96/53/402279653.db2.gz OQWDAMDCFYXDGF-UHFFFAOYSA-N 1 0 307.438 2.313 50 30 DEEARO CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(C[NH+](C)C)nc1 ZINC000239653808 402441710 /nfs/dbraw/zinc/44/17/10/402441710.db2.gz BLLCJYYWOSGFFL-UHFFFAOYSA-N 1 0 308.385 2.287 50 30 DEEARO CNC(NCc1ccc(CN(C)C(=O)OC(C)(C)C)cc1)=[NH+]C ZINC000195539474 402850807 /nfs/dbraw/zinc/85/08/07/402850807.db2.gz LPBGHHWMWZMWKX-UHFFFAOYSA-N 1 0 320.437 2.348 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1cccc(OC)c1 ZINC000036100205 518983117 /nfs/dbraw/zinc/98/31/17/518983117.db2.gz QEDJBKIBIIPYLQ-KRWDZBQOSA-N 1 0 323.433 2.097 50 30 DEEARO C=CCOc1ccc(C(=O)N(C)C[C@H]2CCC[N@@H+]2C)cc1OC ZINC000422017859 526835322 /nfs/dbraw/zinc/83/53/22/526835322.db2.gz IHHOXKRNBVYJIQ-OAHLLOKOSA-N 1 0 318.417 2.426 50 30 DEEARO C#CCCC1(CCC(=O)N[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)N=N1 ZINC000952881146 792796273 /nfs/dbraw/zinc/79/62/73/792796273.db2.gz LAJWLGLGLACNLF-CABCVRRESA-N 1 0 302.422 2.475 50 30 DEEARO C[C@H](Nc1ncccc1C#N)C1([NH+]2CCOCC2)CCCC1 ZINC000095411797 185357892 /nfs/dbraw/zinc/35/78/92/185357892.db2.gz WBPVZYGCSOBKAN-AWEZNQCLSA-N 1 0 300.406 2.399 50 30 DEEARO CC[NH+]1CCC(=NNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000004477478 181112210 /nfs/dbraw/zinc/11/22/10/181112210.db2.gz HBHGZGIPJYJHAI-UHFFFAOYSA-N 1 0 315.826 2.090 50 30 DEEARO C[NH+]=C(NCCOc1cccc(F)c1)NCCc1ccccn1 ZINC000073407779 354957002 /nfs/dbraw/zinc/95/70/02/354957002.db2.gz JKCZXCWSLNCTEU-UHFFFAOYSA-N 1 0 316.380 2.007 50 30 DEEARO CN(C(=[NH2+])NC[C@@H]1CCCCN1C(=O)OC(C)(C)C)C1CC1 ZINC000225574391 356276536 /nfs/dbraw/zinc/27/65/36/356276536.db2.gz WUAFONFOJKSHKZ-ZDUSSCGKSA-N 1 0 310.442 2.185 50 30 DEEARO Cc1cc(C#N)c(NCCC[N@@H+]2CCC[C@H](CO)C2)nc1C ZINC000670455251 540936263 /nfs/dbraw/zinc/93/62/63/540936263.db2.gz RLIZPSLYIQQAGB-HNNXBMFYSA-N 1 0 302.422 2.076 50 30 DEEARO [NH3+]CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000019798257 182150825 /nfs/dbraw/zinc/15/08/25/182150825.db2.gz JIGSKYYDAIMZKR-MRXNPFEDSA-N 1 0 322.364 2.224 50 30 DEEARO C[C@@H]1C[NH+](C[C@@H]2CCCN2c2cccc(C#N)n2)C[C@@H](C)O1 ZINC000160503460 197417495 /nfs/dbraw/zinc/41/74/95/197417495.db2.gz DHFAZFHWOHMOOW-FMKPAKJESA-N 1 0 300.406 2.031 50 30 DEEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]2c2ccc[nH]2)cc1 ZINC000106112071 194188500 /nfs/dbraw/zinc/18/85/00/194188500.db2.gz BMWSQQNNVNNUDT-CRAIPNDOSA-N 1 0 311.385 2.463 50 30 DEEARO CC[NH+](CC)CCC[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC000006933776 401734359 /nfs/dbraw/zinc/73/43/59/401734359.db2.gz XOBZZPPBXDZSFL-CQSZACIVSA-N 1 0 323.462 2.347 50 30 DEEARO N#Cc1cnc2ccccc2c1N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000130873699 401840365 /nfs/dbraw/zinc/84/03/65/401840365.db2.gz JUOJKJVEDOGHPG-INIZCTEOSA-N 1 0 322.412 2.407 50 30 DEEARO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)CCCOc1ccccc1 ZINC000030426897 401863528 /nfs/dbraw/zinc/86/35/28/401863528.db2.gz ZKUBGQQZRZNPFW-SFHVURJKSA-N 1 0 317.433 2.442 50 30 DEEARO C[N@H+](CCCOc1ccccc1)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000048057389 401993273 /nfs/dbraw/zinc/99/32/73/401993273.db2.gz BGLSADPGLMUPCO-GOSISDBHSA-N 1 0 315.417 2.196 50 30 DEEARO C[C@](C#N)(NC(=O)C[N@H+](C[C@@H]1CCCO1)C1CCCC1)C1CC1 ZINC000089368573 401943491 /nfs/dbraw/zinc/94/34/91/401943491.db2.gz ONLLNZBSUUKRFP-FUHWJXTLSA-N 1 0 319.449 2.218 50 30 DEEARO C[C@H]1CCN(c2nccnc2C#N)CC[N@@H+]1Cc1ccccc1 ZINC000096429856 402085342 /nfs/dbraw/zinc/08/53/42/402085342.db2.gz JEFUWMBAPDRELD-HNNXBMFYSA-N 1 0 307.401 2.449 50 30 DEEARO C[C@@H]1CN(c2ncccc2C#N)CC[N@@H+]1C[C@@H](O)c1ccccc1 ZINC000229336514 402341867 /nfs/dbraw/zinc/34/18/67/402341867.db2.gz WEMQJGAIDRVGOJ-CRAIPNDOSA-N 1 0 322.412 2.197 50 30 DEEARO CCc1nn(CC[C@@H]2CCCC[N@@H+]2C)c(=O)c(C#N)c1CC ZINC000253416124 402664597 /nfs/dbraw/zinc/66/45/97/402664597.db2.gz SICQHHTVWMQEPZ-ZDUSSCGKSA-N 1 0 302.422 2.114 50 30 DEEARO Cc1ccc(C(=O)N2CCC[C@@](C)(C#N)C2)c(OCCC[NH3+])c1 ZINC000426501778 405364292 /nfs/dbraw/zinc/36/42/92/405364292.db2.gz OIXMJQWWKGYXNB-SFHVURJKSA-N 1 0 315.417 2.489 50 30 DEEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@H]2c2ccc[nH]2)cc1 ZINC000239654199 225214356 /nfs/dbraw/zinc/21/43/56/225214356.db2.gz BMWSQQNNVNNUDT-QAPCUYQASA-N 1 0 311.385 2.463 50 30 DEEARO N#Cc1ccc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1 ZINC000032084145 424807642 /nfs/dbraw/zinc/80/76/42/424807642.db2.gz KKFUJYNKCRSPSB-UHFFFAOYSA-N 1 0 322.412 2.286 50 30 DEEARO C=CCc1ccc(OCCCCN2CC[NH2+]CC2)c(OC)c1 ZINC000020272713 519135628 /nfs/dbraw/zinc/13/56/28/519135628.db2.gz NFKGJYJQJLBZBO-UHFFFAOYSA-N 1 0 304.434 2.488 50 30 DEEARO CCNC(NCc1ccc(-n2ccnc2C)c(F)c1)=[NH+]CC ZINC000195529801 528802041 /nfs/dbraw/zinc/80/20/41/528802041.db2.gz NBLZIRXKPXQOAB-UHFFFAOYSA-N 1 0 303.385 2.395 50 30 DEEARO CCOCCCNC(NCc1ccc(Cl)nc1)=[NH+]C1CC1 ZINC000095350560 641149863 /nfs/dbraw/zinc/14/98/63/641149863.db2.gz SLECXKGJVJHBOG-UHFFFAOYSA-N 1 0 310.829 2.359 50 30 DEEARO C=CC[N@@H+]1CC[C@H](CNC(=O)CCn2cnc3ccccc32)C1 ZINC000952961075 792805204 /nfs/dbraw/zinc/80/52/04/792805204.db2.gz HAQXWVMICRIZOR-OAHLLOKOSA-N 1 0 312.417 2.051 50 30 DEEARO N#Cc1cccc(OCCC[N@H+]2CCCC[C@H]2CC(N)=O)c1 ZINC000095418510 185359627 /nfs/dbraw/zinc/35/96/27/185359627.db2.gz HIJRESUWPTWJMP-HNNXBMFYSA-N 1 0 301.390 2.057 50 30 DEEARO N#Cc1cc(F)ccc1N1CCC[N@@H+](C2CCOCC2)CC1 ZINC000084344011 283098894 /nfs/dbraw/zinc/09/88/94/283098894.db2.gz DAGOKOJCCKFVJU-UHFFFAOYSA-N 1 0 303.381 2.388 50 30 DEEARO C[NH+]=C(NCc1noc(C)n1)N(C)Cc1ccc(SC)cc1 ZINC000088919805 355520708 /nfs/dbraw/zinc/52/07/08/355520708.db2.gz ZLSMLGPWHGNESM-UHFFFAOYSA-N 1 0 319.434 2.307 50 30 DEEARO O=C1CC(c2ccccc2)CC(=O)C1=CNCC1CC[NH2+]CC1 ZINC000109682384 355740448 /nfs/dbraw/zinc/74/04/48/355740448.db2.gz KUFQBOVEXRMLAK-UHFFFAOYSA-N 1 0 312.413 2.175 50 30 DEEARO CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@@H](C#N)CCC#N ZINC000229559558 356282126 /nfs/dbraw/zinc/28/21/26/356282126.db2.gz XWFASICDFNIDJX-BZUAXINKSA-N 1 0 302.422 2.295 50 30 DEEARO N#Cc1ccc(CC(=O)N[C@@H]2CC[N@@H+](C3CCCCC3)C2)cn1 ZINC000600103022 359648127 /nfs/dbraw/zinc/64/81/27/359648127.db2.gz RQYSLPGSPHQFFD-MRXNPFEDSA-N 1 0 312.417 2.019 50 30 DEEARO CC[NH+](CC)CCC[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1 ZINC000006561131 284608636 /nfs/dbraw/zinc/60/86/36/284608636.db2.gz KYVFHJDRNVCFSM-AWEZNQCLSA-N 1 0 323.462 2.347 50 30 DEEARO N#Cc1ccccc1CN1CC[N@H+](Cc2ccccc2)C[C@H](O)C1 ZINC000108267409 194256304 /nfs/dbraw/zinc/25/63/04/194256304.db2.gz SDCLPMOOSTWVML-FQEVSTJZSA-N 1 0 321.424 2.237 50 30 DEEARO C=CCN1C(=O)CC[C@H]1CC[NH2+]CCOc1ccc(F)cc1 ZINC000012159753 257263558 /nfs/dbraw/zinc/26/35/58/257263558.db2.gz CKMGLRUAAKSBGI-HNNXBMFYSA-N 1 0 306.381 2.361 50 30 DEEARO Cc1ccc([C@H](O)CNC(=[NH2+])NCCc2cccs2)cc1 ZINC000072272503 401705649 /nfs/dbraw/zinc/70/56/49/401705649.db2.gz WFWVPIBAGQLFHE-OAHLLOKOSA-N 1 0 303.431 2.237 50 30 DEEARO C=CC[NH+](CC=C)[C@H](CNc1c([N+](=O)[O-])ncn1C)C(C)C ZINC000012823312 401792320 /nfs/dbraw/zinc/79/23/20/401792320.db2.gz UNTMWRXYAVCLES-CYBMUJFWSA-N 1 0 307.398 2.439 50 30 DEEARO C[N@@H+]1CC[C@H]2CN(C(=O)CC3=C(c4ccccc4)CCC3=O)C[C@H]21 ZINC000077423510 401815235 /nfs/dbraw/zinc/81/52/35/401815235.db2.gz JLXIMKZOMNVWSL-MAUKXSAKSA-N 1 0 324.424 2.356 50 30 DEEARO Cc1nc(C(=O)NCC#CC[N@@H+](C)Cc2ccccc2)cs1 ZINC000085470606 401916831 /nfs/dbraw/zinc/91/68/31/401916831.db2.gz BNRHVTUTDDVBTJ-UHFFFAOYSA-N 1 0 313.426 2.317 50 30 DEEARO C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)COc1ccc(C#N)cc1 ZINC000069557604 402230261 /nfs/dbraw/zinc/23/02/61/402230261.db2.gz XXHGBSJRMBWCHF-IRXDYDNUSA-N 1 0 313.401 2.022 50 30 DEEARO CNC(=[NH2+])NC[C@@H](c1ccc(Cl)cc1)N1CCOC(C)(C)C1 ZINC000069656043 402237354 /nfs/dbraw/zinc/23/73/54/402237354.db2.gz HBCFHCNMUIRJJK-AWEZNQCLSA-N 1 0 324.856 2.026 50 30 DEEARO C=CCn1ncc(C[N@@H+]2CCCC[C@H]2CN2CCOCC2)c1C ZINC000216267566 402287543 /nfs/dbraw/zinc/28/75/43/402287543.db2.gz FADWDXSZLUWOGQ-SFHVURJKSA-N 1 0 318.465 2.064 50 30 DEEARO CO[C@H](C)CNC(=[NH2+])NCc1ccc(OC(F)(F)F)cc1 ZINC000189390570 402536357 /nfs/dbraw/zinc/53/63/57/402536357.db2.gz JWUBCOTWXHQBQR-SECBINFHSA-N 1 0 305.300 2.024 50 30 DEEARO N#Cc1ccc(CN2C[C@@H](Oc3ccccc3)C[C@H]2C(N)=O)cc1 ZINC000575552768 406812380 /nfs/dbraw/zinc/81/23/80/406812380.db2.gz PKTOVTLQZRFYAN-ROUUACIJSA-N 1 0 321.380 2.065 50 30 DEEARO COC[C@@](C)(CC(=O)OC)[NH2+]CC#Cc1ccc(Cl)cc1 ZINC000084636875 274046349 /nfs/dbraw/zinc/04/63/49/274046349.db2.gz UIHAHRPENDGJOD-MRXNPFEDSA-N 1 0 309.793 2.249 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N[C@H](C)c2c(C)noc2C)CC1 ZINC000073216082 518860073 /nfs/dbraw/zinc/86/00/73/518860073.db2.gz NQALEEKTNCOKCW-LLVKDONJSA-N 1 0 306.410 2.302 50 30 DEEARO CCCCCCNC(=[NH2+])NCc1cccc(Cn2cncn2)c1 ZINC000069658103 520073732 /nfs/dbraw/zinc/07/37/32/520073732.db2.gz PKOMACLBFZRNDF-UHFFFAOYSA-N 1 0 314.437 2.311 50 30 DEEARO C[C@@H]1CCCC[N@@H+]1C1CN(Cc2cc(C#CCO)cs2)C1 ZINC000828644540 783837531 /nfs/dbraw/zinc/83/75/31/783837531.db2.gz AVBVBZGXFSTUJY-CQSZACIVSA-N 1 0 304.459 2.151 50 30 DEEARO Cc1n[nH]c(C)c1CCC[N@@H+](C)Cc1cc(C#CCO)cs1 ZINC000952969153 792851295 /nfs/dbraw/zinc/85/12/95/792851295.db2.gz SEJLGPLHGIEBKD-UHFFFAOYSA-N 1 0 317.458 2.496 50 30 DEEARO C[NH+](C)CCCOC1CCN(C(=O)C2(C#N)CCCCC2)CC1 ZINC000079013533 185146258 /nfs/dbraw/zinc/14/62/58/185146258.db2.gz OQEVKLGDTNSCRQ-UHFFFAOYSA-N 1 0 321.465 2.420 50 30 DEEARO CN(CCC1CCN(c2cc[nH+]cc2)CC1)c1nccnc1C#N ZINC000092696037 185333787 /nfs/dbraw/zinc/33/37/87/185333787.db2.gz BOXQVQHSGVZSHN-UHFFFAOYSA-N 1 0 322.416 2.486 50 30 DEEARO N#Cc1c[nH]c(C(=O)NC[C@H](c2cccc(O)c2)[NH+]2CCCC2)c1 ZINC000095406946 185356279 /nfs/dbraw/zinc/35/62/79/185356279.db2.gz NSSYDJFIOOIKLH-QGZVFWFLSA-N 1 0 324.384 2.159 50 30 DEEARO CCOC(=O)C[N+]12CCC(CC1)[C@H](C(=O)c1cccs1)C2 ZINC000001756486 180894835 /nfs/dbraw/zinc/89/48/35/180894835.db2.gz CIUDKPIIMNGTPO-UIORMTCPSA-N 1 0 308.423 2.351 50 30 DEEARO COc1ccc2oc(=O)c(C(=O)C[n+]3cccc(C)c3)cc2c1 ZINC000002956290 180971967 /nfs/dbraw/zinc/97/19/67/180971967.db2.gz FNVZLZWRYKXZDY-UHFFFAOYSA-N 1 0 310.329 2.280 50 30 DEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004725385 181143399 /nfs/dbraw/zinc/14/33/99/181143399.db2.gz NBTUZIQZYICCJQ-UHFFFAOYSA-N 1 0 315.285 2.081 50 30 DEEARO COc1ccccc1[C@@H](C#N)NC(=O)[C@H](C1CC1)[NH+]1CCCC1 ZINC000097376429 355704755 /nfs/dbraw/zinc/70/47/55/355704755.db2.gz NQILNFRBLHGBNC-WBVHZDCISA-N 1 0 313.401 2.250 50 30 DEEARO N#Cc1ccc(C[NH2+]Cc2cccnc2N2CCOCC2)cc1 ZINC000048711297 283146454 /nfs/dbraw/zinc/14/64/54/283146454.db2.gz AWIPAPKGPXFFCR-UHFFFAOYSA-N 1 0 308.385 2.080 50 30 DEEARO Cc1c(C[NH+]2CCC(C(=O)N3CCCC3)CC2)cc(C#N)n1C ZINC000077539329 401819727 /nfs/dbraw/zinc/81/97/27/401819727.db2.gz GEUGCLLERZMSLN-UHFFFAOYSA-N 1 0 314.433 2.040 50 30 DEEARO C=C(Br)CN1CCC[N@@H+](C2CCOCC2)CC1 ZINC000096415713 402081281 /nfs/dbraw/zinc/08/12/81/402081281.db2.gz NEGJRFNQTIZKPG-UHFFFAOYSA-N 1 0 303.244 2.082 50 30 DEEARO CCO[C@H]1C[C@@](CO)([NH2+]Cc2ccc(C#N)cc2F)C1(C)C ZINC000186579889 402444253 /nfs/dbraw/zinc/44/42/53/402444253.db2.gz IZFTVVCVCSFWQG-RDJZCZTQSA-N 1 0 306.381 2.353 50 30 DEEARO CO[C@H]1CC[C@@]2(OC)CC[N@H+](Cc3cc(C#N)c(C)[nH]3)[C@H]2C1 ZINC000299788908 403575693 /nfs/dbraw/zinc/57/56/93/403575693.db2.gz UMDKEJRQGZKPOG-YESZJQIVSA-N 1 0 303.406 2.353 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C)COc2ccccc2F)CC1 ZINC000058326634 518268388 /nfs/dbraw/zinc/26/83/88/518268388.db2.gz BOYGLFJMNWVEKP-AWEZNQCLSA-N 1 0 318.392 2.054 50 30 DEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(OC)cc1)CC(C)C ZINC000036095180 518301893 /nfs/dbraw/zinc/30/18/93/518301893.db2.gz NVNKIZIMJJYTCU-KRWDZBQOSA-N 1 0 305.418 2.164 50 30 DEEARO CC#CC(=O)Nc1ccc(NC(=O)CC[NH+]2CCCCC2)cc1 ZINC000408515901 526288421 /nfs/dbraw/zinc/28/84/21/526288421.db2.gz IAUQYQMVOHJJES-UHFFFAOYSA-N 1 0 313.401 2.463 50 30 DEEARO C[NH+]=C(NCCCCC(C)C)NCc1nnc2ccccn21 ZINC000080460839 624212067 /nfs/dbraw/zinc/21/20/67/624212067.db2.gz FPJRVGHNEBJXBO-UHFFFAOYSA-N 1 0 302.426 2.221 50 30 DEEARO Cc1csc2nc(CSC(=[NH2+])NCC(C)C)cc(=O)n12 ZINC000029496181 639461513 /nfs/dbraw/zinc/46/15/13/639461513.db2.gz ONBPSBQFRHQUTN-UHFFFAOYSA-N 1 0 310.448 2.268 50 30 DEEARO CCCNC(NCc1ccc(C)cc1OC[C@@H]1CCOC1)=[NH+]C ZINC000097021820 684055005 /nfs/dbraw/zinc/05/50/05/684055005.db2.gz UVOGYAZMUFESLK-OAHLLOKOSA-N 1 0 319.449 2.485 50 30 DEEARO C[NH+]=C(NCc1cnn(C)c1)NCc1cc(C)c(F)c(C)c1 ZINC000097021900 684055012 /nfs/dbraw/zinc/05/50/12/684055012.db2.gz IBOKVQUGLIGXTD-UHFFFAOYSA-N 1 0 303.385 2.041 50 30 DEEARO N#Cc1cnc(NC[C@@H]2CCC[N@@H+](C3CCCCC3)C2)nc1N ZINC000826799230 783659063 /nfs/dbraw/zinc/65/90/63/783659063.db2.gz UCCQCZAFTCNGOA-ZDUSSCGKSA-N 1 0 314.437 2.387 50 30 DEEARO OCC#Cc1csc(C[NH+]2CCC3(CCOCC3)CC2)c1 ZINC000828644628 783836912 /nfs/dbraw/zinc/83/69/12/783836912.db2.gz OHFWDKHWWIQSIT-UHFFFAOYSA-N 1 0 305.443 2.485 50 30 DEEARO N#Cc1ncn(CCC[NH+]2CCC(Cc3ccccc3)CC2)n1 ZINC000952994517 792856571 /nfs/dbraw/zinc/85/65/71/792856571.db2.gz QBHMINRKFPJLCT-UHFFFAOYSA-N 1 0 309.417 2.495 50 30 DEEARO CN(C)C(=[NH+]CCc1cc(Cl)c2c(c1)OCCO2)N(C)C ZINC000097001222 185396115 /nfs/dbraw/zinc/39/61/15/185396115.db2.gz AGEOMHCYPLSAHV-UHFFFAOYSA-N 1 0 311.813 2.133 50 30 DEEARO C[C@@H](NC(NCC(=O)N(C)C)=[NH+]C1CCCC1)c1ccccc1 ZINC000095405070 185355678 /nfs/dbraw/zinc/35/56/78/185355678.db2.gz DAZOXFXDFKYOKW-CQSZACIVSA-N 1 0 316.449 2.314 50 30 DEEARO CC[C@H](C)NC(=O)c1cccc(C[NH+]=C(N(C)C)N(C)C)c1 ZINC000072272479 191095811 /nfs/dbraw/zinc/09/58/11/191095811.db2.gz VMWIDXQVNQQTJG-ZDUSSCGKSA-N 1 0 304.438 2.194 50 30 DEEARO C[NH+]=C(NCc1cc(C(=O)OC)c(C)o1)NCc1cccs1 ZINC000073655349 354974101 /nfs/dbraw/zinc/97/41/01/354974101.db2.gz FSUCKPYKCOQSQY-UHFFFAOYSA-N 1 0 321.402 2.301 50 30 DEEARO CCCC[NH+]=C(NCc1nnc2n1CCCCC2)N1CCCC1 ZINC000075583185 355095130 /nfs/dbraw/zinc/09/51/30/355095130.db2.gz MDURDTUFGSPERK-UHFFFAOYSA-N 1 0 318.469 2.346 50 30 DEEARO N#Cc1ccc(N2CCC(OCC[NH+]3CCCCC3)CC2)cn1 ZINC000097227407 355701872 /nfs/dbraw/zinc/70/18/72/355701872.db2.gz XOPCVRHLNLOGJI-UHFFFAOYSA-N 1 0 314.433 2.425 50 30 DEEARO C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)COc1ccc(C#N)cc1 ZINC000106661346 355724212 /nfs/dbraw/zinc/72/42/12/355724212.db2.gz XXHGBSJRMBWCHF-DLBZAZTESA-N 1 0 313.401 2.022 50 30 DEEARO N#C[C@H]1CCC[C@H]([NH2+]CCNC(=O)Cc2cccc(F)c2)C1 ZINC000252508238 356334522 /nfs/dbraw/zinc/33/45/22/356334522.db2.gz XHTKNMIRCJXFES-HOCLYGCPSA-N 1 0 303.381 2.156 50 30 DEEARO N#Cc1cccnc1N1CCCO[C@H](C[NH+]2CCCCC2)C1 ZINC000670437127 540933142 /nfs/dbraw/zinc/93/31/42/540933142.db2.gz OFHITFROMBABFH-MRXNPFEDSA-N 1 0 300.406 2.034 50 30 DEEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2cccc(OCCO)c2)C1 ZINC000091536495 193070831 /nfs/dbraw/zinc/07/08/31/193070831.db2.gz ATYZCKRMQGMVRA-SFHVURJKSA-N 1 0 305.418 2.208 50 30 DEEARO C=CC[C@]1(CO)CCC[N@@H+](C2CCN(C(=O)C3CCC3)CC2)C1 ZINC000091616564 193079318 /nfs/dbraw/zinc/07/93/18/193079318.db2.gz VYJPBQMUXYNRMT-IBGZPJMESA-N 1 0 320.477 2.428 50 30 DEEARO Cc1ccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCCC3)c(C)c1 ZINC000018126213 182094187 /nfs/dbraw/zinc/09/41/87/182094187.db2.gz DZIKJVDXVZRTIT-UHFFFAOYSA-N 1 0 311.389 2.324 50 30 DEEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1Cl ZINC000019882021 182159549 /nfs/dbraw/zinc/15/95/49/182159549.db2.gz UUJWDJTXUIYDQR-CQSZACIVSA-N 1 0 322.792 2.186 50 30 DEEARO CCOc1cccc(OCC#CCN2CC[NH+](CC)CC2)c1 ZINC000023116702 182348357 /nfs/dbraw/zinc/34/83/57/182348357.db2.gz ZLVGNDMDULYWCO-UHFFFAOYSA-N 1 0 302.418 2.105 50 30 DEEARO CN(c1ccc(C#N)cn1)C1CC[NH+](Cc2ccncc2)CC1 ZINC000058268185 184097926 /nfs/dbraw/zinc/09/79/26/184097926.db2.gz SPZVLQKGIFQIPK-UHFFFAOYSA-N 1 0 307.401 2.449 50 30 DEEARO C[N@@H+]1CCCC[C@@H]1CN1CCN(c2ccc(C#N)cc2F)CC1 ZINC000069663671 184834381 /nfs/dbraw/zinc/83/43/81/184834381.db2.gz KSKVCGGOCQBLNZ-MRXNPFEDSA-N 1 0 316.424 2.304 50 30 DEEARO COc1ccc(C(=[NH2+])NOC(=O)COc2cccc(C)c2)cc1 ZINC000004281356 401726179 /nfs/dbraw/zinc/72/61/79/401726179.db2.gz YKIMPGKRFCJMRX-UHFFFAOYSA-N 1 0 314.341 2.246 50 30 DEEARO OCC[NH+](CC#CC=C(c1ccccc1)c1ccccc1)CCO ZINC000005772564 401731155 /nfs/dbraw/zinc/73/11/55/401731155.db2.gz YSCALHZQKHCUCL-UHFFFAOYSA-N 1 0 321.420 2.408 50 30 DEEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H]2COc3ccccc32)CC1 ZINC000071879837 401690878 /nfs/dbraw/zinc/69/08/78/401690878.db2.gz NJOUNBKAOQHEFV-INIZCTEOSA-N 1 0 315.417 2.460 50 30 DEEARO C#CCN1C(=O)c2ccccc2NC12CC[NH+](CC1CC1)CC2 ZINC000072275144 401705478 /nfs/dbraw/zinc/70/54/78/401705478.db2.gz RSRBPMLTXUPBNB-UHFFFAOYSA-N 1 0 309.413 2.390 50 30 DEEARO C=CCNC(NCc1nc(C)cs1)=[NH+]CCCOCC1CC1 ZINC000072271952 401705552 /nfs/dbraw/zinc/70/55/52/401705552.db2.gz NULLUUFCTKXSTJ-UHFFFAOYSA-N 1 0 322.478 2.489 50 30 DEEARO CC[NH+](CC)CC#CCNC(=O)Nc1ccc(OC)cc1OC ZINC000075164412 401753427 /nfs/dbraw/zinc/75/34/27/401753427.db2.gz GORJOKSOSRJRKU-UHFFFAOYSA-N 1 0 319.405 2.171 50 30 DEEARO CC(C)(C)NC(=O)NC(=O)C[n+]1cccc(-c2ccccc2)c1 ZINC000021364199 401825477 /nfs/dbraw/zinc/82/54/77/401825477.db2.gz SGBLSWIHOFEJKE-UHFFFAOYSA-O 1 0 312.393 2.265 50 30 DEEARO COCC[N@@H+]1CCN(c2ccc3cc(C#N)ccc3n2)C[C@H]1C ZINC000089939243 401975944 /nfs/dbraw/zinc/97/59/44/401975944.db2.gz KFLONYSSPWSNIV-CQSZACIVSA-N 1 0 310.401 2.263 50 30 DEEARO C[N@@H+]1CCCN(c2oc(-c3cccc(F)c3)nc2C#N)CC1 ZINC000096346390 402077257 /nfs/dbraw/zinc/07/72/57/402077257.db2.gz VTKKXEXIYUJXKP-UHFFFAOYSA-N 1 0 300.337 2.494 50 30 DEEARO C=CCC[C@H](O)C[N@@H+]1CCCN(c2nc3ccccc3[nH]2)CC1 ZINC000096473596 402092861 /nfs/dbraw/zinc/09/28/61/402092861.db2.gz UBZXLCKUKJEGDY-HNNXBMFYSA-N 1 0 314.433 2.402 50 30 DEEARO C[C@H]([NH2+]CCCn1nc2ccccn2c1=O)c1ccc(C#N)cc1 ZINC000097034511 402100593 /nfs/dbraw/zinc/10/05/93/402100593.db2.gz CYRBXMWTDAOXLD-AWEZNQCLSA-N 1 0 321.384 2.109 50 30 DEEARO C#CCNC(=O)[C@]1(C(F)(F)F)CC[N@H+](Cc2ccccc2)C1 ZINC000069703485 402239827 /nfs/dbraw/zinc/23/98/27/402239827.db2.gz ZUUSJKJJQOPQQI-HNNXBMFYSA-N 1 0 310.319 2.190 50 30 DEEARO NC(=[NH2+])N=NC(=CCc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000252617938 402659744 /nfs/dbraw/zinc/65/97/44/402659744.db2.gz LBUZGTJRHVOQEE-FPGBZSMLSA-N 1 0 309.329 2.495 50 30 DEEARO CC(=NNC(=S)NC[C@@H]1CCCO1)c1ccc(N(C)C)cc1 ZINC000254840264 402671987 /nfs/dbraw/zinc/67/19/87/402671987.db2.gz AAKKFDRCEFAGTK-HNNXBMFYSA-N 1 0 320.462 2.120 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1cccc(C)c1 ZINC000036100531 518983702 /nfs/dbraw/zinc/98/37/02/518983702.db2.gz SALLGYKWJZIAQV-SFHVURJKSA-N 1 0 307.434 2.397 50 30 DEEARO CCC[C@@H]1CCN(C(NCc2cccc(C(=O)NC)c2)=[NH+]C)C1 ZINC000097011751 641615563 /nfs/dbraw/zinc/61/55/63/641615563.db2.gz NCYCHTLKFXMJOC-CQSZACIVSA-N 1 0 316.449 2.244 50 30 DEEARO COCCC[NH+]=C(NCc1ccccc1)NCc1cccnc1 ZINC000078751926 683966743 /nfs/dbraw/zinc/96/67/43/683966743.db2.gz CDGNZMYFCQMHKI-UHFFFAOYSA-N 1 0 312.417 2.354 50 30 DEEARO N#Cc1cccc(C[N@H+]2CCC[C@H](CNC(=O)c3ccon3)C2)c1 ZINC000952974264 792836125 /nfs/dbraw/zinc/83/61/25/792836125.db2.gz ZABRAORTCKHVET-MRXNPFEDSA-N 1 0 324.384 2.188 50 30 DEEARO CCn1cnnc1CNC(N[C@@H](C)c1ccc(F)c(F)c1)=[NH+]C ZINC000095959599 1088883249 /nfs/dbraw/zinc/88/32/49/1088883249.db2.gz KWRLTZQPXFAYEP-JTQLQIEISA-N 1 0 322.363 2.002 50 30 DEEARO C[N@@H+]1CCC[C@H]1CCNC(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000823771514 1090697378 /nfs/dbraw/zinc/69/73/78/1090697378.db2.gz ZMNZRKOFORLEEX-KRWDZBQOSA-N 1 0 314.429 2.023 50 30 DEEARO N#Cc1cccnc1N1CCC[N@@H+](CC2(O)CCCCC2)CC1 ZINC000095430180 185362972 /nfs/dbraw/zinc/36/29/72/185362972.db2.gz YPTUYFCUUZNZDY-UHFFFAOYSA-N 1 0 314.433 2.161 50 30 DEEARO N#Cc1c[nH]c(C(=O)N[C@H]2CC[N@@H+](C3CCCCCC3)C2)c1 ZINC000097011604 185396903 /nfs/dbraw/zinc/39/69/03/185396903.db2.gz JPIWTCYQNJQARO-AWEZNQCLSA-N 1 0 300.406 2.413 50 30 DEEARO C[NH+]1CCC(C#N)(NC(=O)/C=C\c2ccc(Cl)cc2)CC1 ZINC000096034894 282682060 /nfs/dbraw/zinc/68/20/60/282682060.db2.gz UXSOMXHOBMHXQX-DAXSKMNVSA-N 1 0 303.793 2.457 50 30 DEEARO CCC(=O)N1CC[C@@H]([NH2+]Cc2ccc(OC)c(C#N)c2)[C@@H](C)C1 ZINC000078897651 355284013 /nfs/dbraw/zinc/28/40/13/355284013.db2.gz TUZUMJCYPOFNKX-XJKSGUPXSA-N 1 0 315.417 2.303 50 30 DEEARO N#Cc1cccc(C[N@H+]2CCC[C@H](c3[nH]ccc3C(N)=O)C2)c1 ZINC000169789282 355983906 /nfs/dbraw/zinc/98/39/06/355983906.db2.gz WRPGEEVYZVHMAS-HNNXBMFYSA-N 1 0 308.385 2.365 50 30 DEEARO C=CC[C@]1(CO)CCC[N@H+](Cc2cnc(N3CCCC3)nc2)C1 ZINC000091519406 193068384 /nfs/dbraw/zinc/06/83/84/193068384.db2.gz XQZKHGMHGVLTTB-SFHVURJKSA-N 1 0 316.449 2.227 50 30 DEEARO C[NH+](C)CCn1ccnc1C1CCN(c2ccc(C#N)cn2)CC1 ZINC000091943582 193129761 /nfs/dbraw/zinc/12/97/61/193129761.db2.gz ZWFHEXMJTHJXEE-UHFFFAOYSA-N 1 0 324.432 2.095 50 30 DEEARO C=CCOC[C@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000020725120 182244402 /nfs/dbraw/zinc/24/44/02/182244402.db2.gz BLBFWBVJNXFJPT-MRXNPFEDSA-N 1 0 324.852 2.334 50 30 DEEARO N#Cc1c(F)cccc1N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000071902779 184896810 /nfs/dbraw/zinc/89/68/10/184896810.db2.gz ACMSALGHZKFMHK-AWEZNQCLSA-N 1 0 303.381 2.246 50 30 DEEARO COc1ccc(C(=O)ONC(C)=[NH2+])cc1NC(=O)CC(C)C ZINC000227153933 533351875 /nfs/dbraw/zinc/35/18/75/533351875.db2.gz BVKFNGOSBNAXDZ-UHFFFAOYSA-N 1 0 307.350 2.129 50 30 DEEARO C#CCC[NH+]1CCC(NC(=O)Nc2cccc(C(C)=O)c2)CC1 ZINC000072305949 401708437 /nfs/dbraw/zinc/70/84/37/401708437.db2.gz WFZCWKMDJRABAJ-UHFFFAOYSA-N 1 0 313.401 2.498 50 30 DEEARO C[NH+]=C(NCCCCCC(=O)OC)N[C@@H]1CC[C@H](SC)C1 ZINC000072792106 401712254 /nfs/dbraw/zinc/71/22/54/401712254.db2.gz HFGJEZLLCPXVIA-OLZOCXBDSA-N 1 0 315.483 2.169 50 30 DEEARO C#Cc1cccc(NC(=O)NCCCC[N@H+]2CCC[C@@H]2CO)c1 ZINC000077201340 401805934 /nfs/dbraw/zinc/80/59/34/401805934.db2.gz VKONPCOTGNTILM-QGZVFWFLSA-N 1 0 315.417 2.026 50 30 DEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 ZINC000019792708 401823064 /nfs/dbraw/zinc/82/30/64/401823064.db2.gz NICKBKUJRHIHPE-INIZCTEOSA-N 1 0 316.401 2.313 50 30 DEEARO N#Cc1cccc(C[NH+]2CCC(C(=O)Nc3ncccn3)CC2)c1 ZINC000095952950 402036062 /nfs/dbraw/zinc/03/60/62/402036062.db2.gz WHTNYIRGZOAHCL-UHFFFAOYSA-N 1 0 321.384 2.199 50 30 DEEARO C[C@@H]([NH3+])c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000095972606 402039423 /nfs/dbraw/zinc/03/94/23/402039423.db2.gz WAHKIDDYWOIDHZ-LLVKDONJSA-N 1 0 301.371 2.379 50 30 DEEARO C#CCOc1ccccc1C[NH2+][C@@H]1CCN(c2ccccn2)C1 ZINC000095990169 402043813 /nfs/dbraw/zinc/04/38/13/402043813.db2.gz TYGSPNWUHBELIU-QGZVFWFLSA-N 1 0 307.397 2.462 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N[C@@H](C)Cc2c(C)noc2C)CC1 ZINC000096415561 402081016 /nfs/dbraw/zinc/08/10/16/402081016.db2.gz YCJUQYDSDCAKCB-LBPRGKRZSA-N 1 0 320.437 2.172 50 30 DEEARO N#Cc1ccc(N2CC[C@H](OCC[NH+]3CCCCC3)C2)nc1 ZINC000096483075 402094056 /nfs/dbraw/zinc/09/40/56/402094056.db2.gz GXQYSPYYBGHQFY-INIZCTEOSA-N 1 0 300.406 2.034 50 30 DEEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](CC3(O)CCCCC3)C2)nc1 ZINC000097203776 402117442 /nfs/dbraw/zinc/11/74/42/402117442.db2.gz YCDLQVOVHUOEPC-INIZCTEOSA-N 1 0 314.433 2.382 50 30 DEEARO C[n+]1cccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)c1 ZINC000100097499 402139598 /nfs/dbraw/zinc/13/95/98/402139598.db2.gz SFYNILXUPUVOED-UHFFFAOYSA-O 1 0 313.764 2.130 50 30 DEEARO Cc1sc(NC(=O)C[NH2+][C@@H](C)[C@H]2CCCO2)c(C#N)c1C ZINC000097374163 402122744 /nfs/dbraw/zinc/12/27/44/402122744.db2.gz MJQMSIHYPVRPAN-GXFFZTMASA-N 1 0 307.419 2.332 50 30 DEEARO Cc1ccc(N2CC[C@H](OCC[NH+]3CCCCC3)C2)nc1C#N ZINC000195576772 402273739 /nfs/dbraw/zinc/27/37/39/402273739.db2.gz VESJYSNCXNSHAY-INIZCTEOSA-N 1 0 314.433 2.343 50 30 DEEARO N#Cc1ccc(N2CCC[C@H]([NH2+]C[C@@H]3CCC=CO3)C2=O)cc1 ZINC000275814581 403125749 /nfs/dbraw/zinc/12/57/49/403125749.db2.gz YDJDUDNQNHEUOZ-IRXDYDNUSA-N 1 0 311.385 2.336 50 30 DEEARO CC[C@H](C(=O)N[C@H]1CCN(C(N)=O)C1)[N@H+](C)Cc1ccccc1 ZINC000330031937 404533302 /nfs/dbraw/zinc/53/33/02/404533302.db2.gz GKGZVVFENYTIJA-LSDHHAIUSA-N 1 0 318.421 2.421 50 30 DEEARO C=CCn1c(C[NH2+]C)nnc1SC[C@H](O)c1ccccc1 ZINC000426691142 405374637 /nfs/dbraw/zinc/37/46/37/405374637.db2.gz GACCOVSYUUJWNP-ZDUSSCGKSA-N 1 0 304.419 2.009 50 30 DEEARO N#Cc1cnc2ccccc2c1N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000130873892 274930333 /nfs/dbraw/zinc/93/03/33/274930333.db2.gz JUOJKJVEDOGHPG-MRXNPFEDSA-N 1 0 322.412 2.407 50 30 DEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCN(C)C)[C@H]3C[C@@H]12 ZINC000020112141 277812490 /nfs/dbraw/zinc/81/24/90/277812490.db2.gz YUNFFDLWPMBXIM-DIKXUDHVSA-N 1 0 320.477 2.452 50 30 biogenic DEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCN(C)C)[C@H]3C[C@@H]12 ZINC000020112139 277813009 /nfs/dbraw/zinc/81/30/09/277813009.db2.gz YUNFFDLWPMBXIM-OGJJZOIMSA-N 1 0 320.477 2.452 50 30 biogenic DEEARO CC1(C)C(c2ccc(F)cc2)[N+](=O)[C@@]2(CCCCC2=O)N1O ZINC000001778596 278183715 /nfs/dbraw/zinc/18/37/15/278183715.db2.gz TYJXZQQAPBGZAW-INIZCTEOSA-N 1 0 306.337 2.448 50 30 DEEARO COc1cccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)c1 ZINC000328579832 336226383 /nfs/dbraw/zinc/22/63/83/336226383.db2.gz BGDGDKKJIPSFKM-ICFOKQHNSA-N 1 0 311.386 2.402 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1F)C[C@@H]1CCCO1 ZINC000036096324 518988690 /nfs/dbraw/zinc/98/86/90/518988690.db2.gz DFTFQIMCPQICJV-IRXDYDNUSA-N 1 0 323.408 2.370 50 30 DEEARO CCC#CC[N@H+]1CC=C(CNC(=O)c2cccc(OC)c2)CC1 ZINC000065373903 521058557 /nfs/dbraw/zinc/05/85/57/521058557.db2.gz CNNYZBBFAQIJMC-UHFFFAOYSA-N 1 0 312.413 2.471 50 30 DEEARO CC(C)(CNC(=[NH2+])N1CCCC1)N1CCc2ccccc2C1 ZINC000097001115 684054994 /nfs/dbraw/zinc/05/49/94/684054994.db2.gz CKBFKBTYNDZVFN-UHFFFAOYSA-N 1 0 300.450 2.234 50 30 DEEARO C#CCCC1(CCC(=O)N2CCN(c3cc[nH+]cc3)CC2)N=N1 ZINC000952881590 792795566 /nfs/dbraw/zinc/79/55/66/792795566.db2.gz OJBJUJPNHWIFES-UHFFFAOYSA-N 1 0 311.389 2.086 50 30 DEEARO C=CC[NH+]1CCC(CNC(=O)COc2ccc(F)cc2)CC1 ZINC000952961108 792805729 /nfs/dbraw/zinc/80/57/29/792805729.db2.gz LKEAUWBIBSCUCF-UHFFFAOYSA-N 1 0 306.381 2.219 50 30 DEEARO C#CCNC(N[C@@H](C)c1cc(OC)ccc1OC)=[NH+]C1CC1 ZINC000095959860 1088885983 /nfs/dbraw/zinc/88/59/83/1088885983.db2.gz AJUVZUXOKRVKDX-LBPRGKRZSA-N 1 0 301.390 2.096 50 30 DEEARO CCC[C@@H]1C[N@H+](Cc2cc(C#N)n(CC)c2)C[C@H]1NC(C)=O ZINC000082096355 192355417 /nfs/dbraw/zinc/35/54/17/192355417.db2.gz IRJFLPCZDSLIRH-NVXWUHKLSA-N 1 0 302.422 2.116 50 30 DEEARO C/C(=C\c1ccc(F)cc1)C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000095407933 185356394 /nfs/dbraw/zinc/35/63/94/185356394.db2.gz CVKREGPAZYPYBM-ACCUITESSA-N 1 0 301.365 2.333 50 30 DEEARO C=CCN(Cc1cc(Br)ccc1F)C(=O)CC[NH3+] ZINC000195542328 356256164 /nfs/dbraw/zinc/25/61/64/356256164.db2.gz LGWZSKLTZXKTAO-UHFFFAOYSA-N 1 0 315.186 2.452 50 30 DEEARO C[NH+]1CCC(CNC(=O)c2cc(C#N)c[nH]2)(c2ccccc2)CC1 ZINC000584894589 357328772 /nfs/dbraw/zinc/32/87/72/357328772.db2.gz LGKNYTDRYKLSQC-UHFFFAOYSA-N 1 0 322.412 2.280 50 30 DEEARO Cc1ccc(OCc2nc(C#N)c(NCC[NH+](C)C)o2)cc1 ZINC000000108770 401688137 /nfs/dbraw/zinc/68/81/37/401688137.db2.gz SSJFCCQUNRCBDI-UHFFFAOYSA-N 1 0 300.362 2.407 50 30 DEEARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CC(=O)Nc2sccc2C#N)c1 ZINC000075133960 401750724 /nfs/dbraw/zinc/75/07/24/401750724.db2.gz RWQAQIHMAQCYFE-VXGBXAGGSA-N 1 0 317.418 2.303 50 30 DEEARO C=CCN1CC2(CCC1=O)CC[NH+](C[C@H]1CCCCO1)CC2 ZINC000091745929 401997680 /nfs/dbraw/zinc/99/76/80/401997680.db2.gz LZSDEAWIDMEERJ-MRXNPFEDSA-N 1 0 306.450 2.446 50 30 DEEARO C[NH+](C)C[C@](C)(O)CNc1ccc(Br)cc1C#N ZINC000096008537 402046475 /nfs/dbraw/zinc/04/64/75/402046475.db2.gz AMRQHQOSZDSDEO-CYBMUJFWSA-N 1 0 312.211 2.045 50 30 DEEARO COCC[N@H+]1[C@H](C)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@@H]1C ZINC000097145268 402111465 /nfs/dbraw/zinc/11/14/65/402111465.db2.gz RVWYQFLEJFSFIW-BETUJISGSA-N 1 0 318.377 2.012 50 30 DEEARO C[C@H]1CN(c2ncccc2C#N)CC[N@@H+]1C[C@@H](O)c1ccccc1 ZINC000229336527 402341777 /nfs/dbraw/zinc/34/17/77/402341777.db2.gz WEMQJGAIDRVGOJ-MAUKXSAKSA-N 1 0 322.412 2.197 50 30 DEEARO CC[C@H](C(=O)N[C@@H]1CCN(C(N)=O)C1)[N@H+](C)Cc1ccccc1 ZINC000330031936 404532671 /nfs/dbraw/zinc/53/26/71/404532671.db2.gz GKGZVVFENYTIJA-HUUCEWRRSA-N 1 0 318.421 2.421 50 30 DEEARO CNC(=O)Cn1cc(NC(=O)CC[C@@H]2CCCC[N@@H+]2C)cn1 ZINC000330290474 404616236 /nfs/dbraw/zinc/61/62/36/404616236.db2.gz FWSYBUXRDOJWSU-ZDUSSCGKSA-N 1 0 307.398 2.322 50 30 DEEARO COCc1ncc(C)n1[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000575548891 406812714 /nfs/dbraw/zinc/81/27/14/406812714.db2.gz HUFDPLSHXRFBBK-INIZCTEOSA-N 1 0 324.384 2.297 50 30 DEEARO Cc1c(C[NH2+][C@@H](Cc2ccccc2)CN(C)C)cc(C#N)n1C ZINC000057996687 280227362 /nfs/dbraw/zinc/22/73/62/280227362.db2.gz VJTURLGXGLPLDU-SFHVURJKSA-N 1 0 310.445 2.468 50 30 DEEARO C[C@H](C(=O)N(CCC#N)C[C@@H]1CCOC1)[NH+]1CCCCCC1 ZINC000088428022 297997141 /nfs/dbraw/zinc/99/71/41/297997141.db2.gz PQMVJWVYDDNWOP-CVEARBPZSA-N 1 0 307.438 2.030 50 30 DEEARO N#[N+]N=C1C=CC(=S=S=C2C=CC(=NN=N)C=C2)C=C1 ZINC000334160110 333218914 /nfs/dbraw/zinc/21/89/14/333218914.db2.gz AUQQKEQXGVRLJL-UHFFFAOYSA-N 1 0 301.380 2.259 50 30 in-vitro DEEARO N#CCCN(C[C@H](O)c1ccc(F)c(F)c1)C1CCOCC1 ZINC000096421155 337381983 /nfs/dbraw/zinc/38/19/83/337381983.db2.gz XXDSAOHKHUOWGN-INIZCTEOSA-N 1 0 310.344 2.393 50 30 DEEARO C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCCC[NH+]1CCC(O)CC1)C2 ZINC000067672912 518659208 /nfs/dbraw/zinc/65/92/08/518659208.db2.gz ZCGWCNXPQWKEDQ-KXBFYZLASA-N 1 0 320.477 2.332 50 30 DEEARO C=CCc1cc(C)ccc1OCCOCC[NH2+]CCN(C)C ZINC000020418911 519130542 /nfs/dbraw/zinc/13/05/42/519130542.db2.gz JTZYDAQPJXHZOU-UHFFFAOYSA-N 1 0 306.450 2.270 50 30 DEEARO C=CCc1cc(C[N@@H+]2CC[C@H](CO)[C@@H](O)C2)ccc1OC(C)C ZINC000820505588 1090550837 /nfs/dbraw/zinc/55/08/37/1090550837.db2.gz FGYDFZWJRMSUNP-MSOLQXFVSA-N 1 0 319.445 2.377 50 30 DEEARO Cc1cc(C)n(CCC[N@@H+](C)Cc2cc(C#CCO)cs2)n1 ZINC000823692158 1090695369 /nfs/dbraw/zinc/69/53/69/1090695369.db2.gz FCXKXPVLXWHEFG-UHFFFAOYSA-N 1 0 317.458 2.427 50 30 DEEARO CCC(CC)[C@H]1CCN(C(NCc2nncn2CC)=[NH+]C)C1 ZINC000095407167 185356168 /nfs/dbraw/zinc/35/61/68/185356168.db2.gz MSWRJQNTMTUWGZ-AWEZNQCLSA-N 1 0 306.458 2.132 50 30 DEEARO C[C@H]([NH2+]C1CCN(c2ccc(C#N)cn2)CC1)C1CCOCC1 ZINC000095421720 185360776 /nfs/dbraw/zinc/36/07/76/185360776.db2.gz BOVDYIFNTWTBDP-AWEZNQCLSA-N 1 0 314.433 2.327 50 30 DEEARO Cn1cc([C@@H](CNc2nc3c(cc2C#N)CCCC3)[NH+](C)C)cn1 ZINC000095452071 185369324 /nfs/dbraw/zinc/36/93/24/185369324.db2.gz HUHKEFXPRBRSMM-QGZVFWFLSA-N 1 0 324.432 2.280 50 30 DEEARO Cc1oc(NC(=O)C[NH2+][C@@H](C)[C@@H](C)n2cccn2)c(C#N)c1C ZINC000084061172 539392344 /nfs/dbraw/zinc/39/23/44/539392344.db2.gz HPUGSLZKSIMFJI-NWDGAFQWSA-N 1 0 315.377 2.142 50 30 DEEARO N#Cc1cccc(CNC(=O)N[C@H]2CC[N@@H+](C3CCCC3)C2)c1 ZINC000072270077 354900260 /nfs/dbraw/zinc/90/02/60/354900260.db2.gz DXDZQHPAIIVJRR-INIZCTEOSA-N 1 0 312.417 2.374 50 30 DEEARO COc1ccccc1[C@H](C#N)NC(=O)[C@@H](C1CC1)[NH+]1CCCC1 ZINC000097376428 355705214 /nfs/dbraw/zinc/70/52/14/355705214.db2.gz NQILNFRBLHGBNC-DOTOQJQBSA-N 1 0 313.401 2.250 50 30 DEEARO CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[N@@H+]1C ZINC000670444286 540934184 /nfs/dbraw/zinc/93/41/84/540934184.db2.gz VBKKZPXBLSWYCY-CQSZACIVSA-N 1 0 306.475 2.397 50 30 DEEARO CCOC(=O)[C@H]1CCC[N@H+](CCOc2ccc(C#N)cc2)C1 ZINC000006702981 181374133 /nfs/dbraw/zinc/37/41/33/181374133.db2.gz KWTAWXVJXYIKLQ-HNNXBMFYSA-N 1 0 302.374 2.212 50 30 DEEARO CCOC(=O)[C@@H]1CCC[N@H+](CCOc2ccc(C#N)cc2)C1 ZINC000006702980 181374264 /nfs/dbraw/zinc/37/42/64/181374264.db2.gz KWTAWXVJXYIKLQ-OAHLLOKOSA-N 1 0 302.374 2.212 50 30 DEEARO COc1cccc(/C=C/c2nc(C#N)c(N3CC[NH2+]CC3)o2)c1 ZINC000021799859 182290631 /nfs/dbraw/zinc/29/06/31/182290631.db2.gz DRKBORJDVCZSDN-AATRIKPKSA-N 1 0 310.357 2.135 50 30 DEEARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(C#N)cc1 ZINC000058161885 184082544 /nfs/dbraw/zinc/08/25/44/184082544.db2.gz PRCYQDFHEKPXSN-INIZCTEOSA-N 1 0 316.405 2.133 50 30 DEEARO C=CCNC(NC[C@@H]1CCN(CC(F)(F)F)C1)=[NH+]CC(C)C ZINC000073316631 401717401 /nfs/dbraw/zinc/71/74/01/401717401.db2.gz KOUHCMGKIJUTDP-ZDUSSCGKSA-N 1 0 320.403 2.248 50 30 DEEARO CCOc1ccc(CC(=O)NCC#CC[NH+]2CCCCC2)cc1 ZINC000075164766 401753129 /nfs/dbraw/zinc/75/31/29/401753129.db2.gz GZGSIBVOFNNZMO-UHFFFAOYSA-N 1 0 314.429 2.233 50 30 DEEARO N#Cc1cccc(C[NH2+]Cc2ccc(Cn3cncn3)cc2)c1 ZINC000030633924 401864850 /nfs/dbraw/zinc/86/48/50/401864850.db2.gz AVDIBPHHVWHNQW-UHFFFAOYSA-N 1 0 303.369 2.488 50 30 DEEARO N#Cc1ccc(NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)cc1C#N ZINC000097117684 402109874 /nfs/dbraw/zinc/10/98/74/402109874.db2.gz KPGMDZBYWGUEHX-INIZCTEOSA-N 1 0 309.373 2.132 50 30 DEEARO CC[NH+](CC)CCNC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000100244757 402140663 /nfs/dbraw/zinc/14/06/63/402140663.db2.gz ZRJOCFUFHFVZKH-UHFFFAOYSA-N 1 0 306.793 2.447 50 30 DEEARO Cc1sc(NC(=O)C[NH2+][C@@H](C)[C@@H]2CCCO2)c(C#N)c1C ZINC000097374161 402122729 /nfs/dbraw/zinc/12/27/29/402122729.db2.gz MJQMSIHYPVRPAN-GWCFXTLKSA-N 1 0 307.419 2.332 50 30 DEEARO CCNC(=O)NC[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000067983064 402181573 /nfs/dbraw/zinc/18/15/73/402181573.db2.gz HAGFQLJDHNGTLI-INIZCTEOSA-N 1 0 300.406 2.089 50 30 DEEARO N#Cc1ccc(OCC[N@@H+]2CCCC[C@@H]2C2OCCO2)cc1 ZINC000069298861 402217657 /nfs/dbraw/zinc/21/76/57/402217657.db2.gz WPDNQHRUDMVIDF-MRXNPFEDSA-N 1 0 302.374 2.164 50 30 DEEARO N#Cc1ccc(OCC[N@@H+]2CCC[C@@H](C3OCCO3)C2)cc1 ZINC000069310227 402217796 /nfs/dbraw/zinc/21/77/96/402217796.db2.gz JCSHTFJOSKLMNX-OAHLLOKOSA-N 1 0 302.374 2.022 50 30 DEEARO Cc1cnn(C[C@H](C)[NH2+]CCC(=O)Nc2sccc2C#N)c1 ZINC000069571039 402231810 /nfs/dbraw/zinc/23/18/10/402231810.db2.gz DIONXMIYQFKIKY-LBPRGKRZSA-N 1 0 317.418 2.132 50 30 DEEARO C=CCNC(=O)CC[N@@H+](C)Cc1cnn(-c2ccc(F)cc2)c1 ZINC000240128297 402442464 /nfs/dbraw/zinc/44/24/64/402442464.db2.gz IPLFCQNRVBQZHZ-UHFFFAOYSA-N 1 0 316.380 2.136 50 30 DEEARO COc1ccc([C@@H]2[C@H](CNc3nccnc3C#N)CC[N@@H+]2C)cc1 ZINC000108081277 424850920 /nfs/dbraw/zinc/85/09/20/424850920.db2.gz JONICFQYFHJMFP-WMLDXEAASA-N 1 0 323.400 2.462 50 30 DEEARO C[N@@H+]1CCO[C@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@@H]21 ZINC000095944344 277131402 /nfs/dbraw/zinc/13/14/02/277131402.db2.gz GIXIBSFKMZFZIC-KBPBESRZSA-N 1 0 311.307 2.096 50 30 DEEARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]CC(=O)Nc2sccc2C#N)c1 ZINC000075133957 281695762 /nfs/dbraw/zinc/69/57/62/281695762.db2.gz RWQAQIHMAQCYFE-NEPJUHHUSA-N 1 0 317.418 2.303 50 30 DEEARO COc1cccc(CN2CCC[C@@H](C#N)C2)c1OCC[NH+](C)C ZINC000215586663 333386968 /nfs/dbraw/zinc/38/69/68/333386968.db2.gz HLSAJGNFAVSBAV-HNNXBMFYSA-N 1 0 317.433 2.371 50 30 DEEARO Cc1ccc(C(=O)N2CCC[C@](C)(C#N)C2)cc1OCCC[NH3+] ZINC000299791055 334257966 /nfs/dbraw/zinc/25/79/66/334257966.db2.gz DFZDKYRZDLFLGQ-GOSISDBHSA-N 1 0 315.417 2.489 50 30 DEEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)cc1 ZINC000328579885 336226364 /nfs/dbraw/zinc/22/63/64/336226364.db2.gz KAIUKWHQVNQMHF-BMRADRMJSA-N 1 0 311.386 2.402 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(F)cc1 ZINC000036095479 518992492 /nfs/dbraw/zinc/99/24/92/518992492.db2.gz KLNPDEJUZGGEGZ-QGZVFWFLSA-N 1 0 311.397 2.228 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036095541 518994015 /nfs/dbraw/zinc/99/40/15/518994015.db2.gz GDSNVLBXOJGIFI-MSOLQXFVSA-N 1 0 323.408 2.370 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccccc1F)C[C@@H]1CCCO1 ZINC000036096322 518995357 /nfs/dbraw/zinc/99/53/57/518995357.db2.gz DFTFQIMCPQICJV-SJORKVTESA-N 1 0 323.408 2.370 50 30 DEEARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000004714717 519803239 /nfs/dbraw/zinc/80/32/39/519803239.db2.gz OYBMWAADGKMVPE-VNQPRFMTSA-O 1 0 319.425 2.077 50 30 DEEARO CC[NH+]1CCN(CC#CCOc2ccc(C)cc2OC)CC1 ZINC000023116720 521672181 /nfs/dbraw/zinc/67/21/81/521672181.db2.gz ZIMHDIZNWAUSPU-UHFFFAOYSA-N 1 0 302.418 2.023 50 30 DEEARO CCC[C@@H]1CN(c2ccc(C)c(C#N)n2)CC[N@@H+]1CCOC ZINC000302593501 527789492 /nfs/dbraw/zinc/78/94/92/527789492.db2.gz APSWJWLWKBFDRD-OAHLLOKOSA-N 1 0 302.422 2.199 50 30 DEEARO N#Cc1c[nH]c(C(=O)N[C@@H]2CCC[N@H+](Cc3cccs3)C2)c1 ZINC000826761560 783659413 /nfs/dbraw/zinc/65/94/13/783659413.db2.gz JEKQCSBYKYXKLI-CYBMUJFWSA-N 1 0 314.414 2.342 50 30 DEEARO CC[C@@H](CNC(NCc1ccon1)=[NH+]C)Oc1ccccc1 ZINC000095965033 1088888646 /nfs/dbraw/zinc/88/86/46/1088888646.db2.gz WTNWFXZOIMYYBG-AWEZNQCLSA-N 1 0 302.378 2.197 50 30 DEEARO CC(C)NC(=O)Nc1ccc(C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000097001296 185396082 /nfs/dbraw/zinc/39/60/82/185396082.db2.gz VYBBOFSTBDNDTL-UHFFFAOYSA-N 1 0 305.426 2.196 50 30 DEEARO C=CCOc1cccc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)c1 ZINC000072167652 191066648 /nfs/dbraw/zinc/06/66/48/191066648.db2.gz CQLVSIFXUFVTIF-UHFFFAOYSA-N 1 0 306.369 2.413 50 30 DEEARO C[N@H+](CCCC#N)[C@H]1CCCN(Cc2noc(C3CC3)n2)C1 ZINC000071870762 354897658 /nfs/dbraw/zinc/89/76/58/354897658.db2.gz VPQBMGAJCHLSEB-AWEZNQCLSA-N 1 0 303.410 2.147 50 30 DEEARO C=C(Br)C[NH2+]Cc1cn(C)nc1-c1cccnc1 ZINC000075128301 355070553 /nfs/dbraw/zinc/07/05/53/355070553.db2.gz NTGYKBZQPRUHAO-UHFFFAOYSA-N 1 0 307.195 2.480 50 30 DEEARO C=CC[NH+]=C(NCCC(=O)NCCC)N[C@@H](C)c1ccccc1 ZINC000075583139 355094746 /nfs/dbraw/zinc/09/47/46/355094746.db2.gz QBJLXRHKVHWWMH-HNNXBMFYSA-N 1 0 316.449 2.385 50 30 DEEARO C[N@@H+]1CCCC[C@H](CNC(=O)NCc2ccc(C#N)c(F)c2)C1 ZINC000599069920 359395876 /nfs/dbraw/zinc/39/58/76/359395876.db2.gz CDEMUXIZAVLSDI-CQSZACIVSA-N 1 0 318.396 2.228 50 30 DEEARO CCOc1ccc2c(c1)C(=NNC(N)=[NH2+])c1cc(OCC)ccc1-2 ZINC000006351541 181333341 /nfs/dbraw/zinc/33/33/41/181333341.db2.gz XLHPHTJECVKYDS-UHFFFAOYSA-N 1 0 324.384 2.490 50 30 DEEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000019882033 182159998 /nfs/dbraw/zinc/15/99/98/182159998.db2.gz KBTUFFYQUCWPRJ-CQSZACIVSA-N 1 0 322.792 2.186 50 30 DEEARO C[C@@H](C1CC1)[N@H+](C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 ZINC000058179282 184085157 /nfs/dbraw/zinc/08/51/57/184085157.db2.gz OLCBMDIFVRWNDV-ZDUSSCGKSA-N 1 0 323.400 2.413 50 30 DEEARO COc1ccc(-c2nc(C#N)c(N3CCC[N@H+](C)CC3)o2)cc1 ZINC000061997238 184200467 /nfs/dbraw/zinc/20/04/67/184200467.db2.gz GECVTLIRYBPZJG-UHFFFAOYSA-N 1 0 312.373 2.364 50 30 DEEARO CC(C)c1ccc(OCC(=O)NCC#CC[NH+]2CCCC2)cc1 ZINC000075164622 401753313 /nfs/dbraw/zinc/75/33/13/401753313.db2.gz YGRWGBQPEIUUHJ-UHFFFAOYSA-N 1 0 314.429 2.404 50 30 DEEARO C=CC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012421368 401785724 /nfs/dbraw/zinc/78/57/24/401785724.db2.gz DERYLFOZHMDXEH-KRWDZBQOSA-N 1 0 304.434 2.151 50 30 DEEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H](C)c2cccnc2)CC1 ZINC000078787815 401866271 /nfs/dbraw/zinc/86/62/71/401866271.db2.gz MYWAYOFOICEXAS-CQSZACIVSA-N 1 0 302.422 2.482 50 30 DEEARO C[C@@H]1CN(c2ccc(C[NH2+]Cc3ccc(C#N)cc3)cn2)CCO1 ZINC000048713783 402007048 /nfs/dbraw/zinc/00/70/48/402007048.db2.gz AXPSJJPBVUYOJH-OAHLLOKOSA-N 1 0 322.412 2.468 50 30 DEEARO C=CCn1cc(C[N@@H+](CCCOC)C2CCN(C)CC2)c(C)n1 ZINC000055199370 402076996 /nfs/dbraw/zinc/07/69/96/402076996.db2.gz RHWDMISBZAAOIB-UHFFFAOYSA-N 1 0 320.481 2.310 50 30 DEEARO N#Cc1ccc(N2CCC[C@@H](C[NH+]3CCOCC3)C2)c(F)c1 ZINC000096429496 402085451 /nfs/dbraw/zinc/08/54/51/402085451.db2.gz BDDMLOXHLMWHOR-HNNXBMFYSA-N 1 0 303.381 2.246 50 30 DEEARO CC(C)[C@H]([NH2+][C@@H](C)c1ccc(C#N)cc1)C(=O)N1CCOCC1 ZINC000097034646 402100772 /nfs/dbraw/zinc/10/07/72/402100772.db2.gz KEHHRYMHQGBALT-YOEHRIQHSA-N 1 0 315.417 2.092 50 30 DEEARO CN(C)C(=[NH+]CC(C)(C)c1ccc2c(c1)OCCO2)N(C)C ZINC000097212327 402117972 /nfs/dbraw/zinc/11/79/72/402117972.db2.gz IUTLRXSSZNEHLR-UHFFFAOYSA-N 1 0 305.422 2.215 50 30 DEEARO CC[N@@H+]1CCC[C@H](NC(=O)N[C@H](C)c2ccc(C#N)cc2)C1 ZINC000107045997 402225007 /nfs/dbraw/zinc/22/50/07/402225007.db2.gz BZRJXZWIBDHANP-CJNGLKHVSA-N 1 0 300.406 2.403 50 30 DEEARO Cc1cnn(C[C@@H](C)[NH2+]CCC(=O)Nc2sccc2C#N)c1 ZINC000069571037 402231410 /nfs/dbraw/zinc/23/14/10/402231410.db2.gz DIONXMIYQFKIKY-GFCCVEGCSA-N 1 0 317.418 2.132 50 30 DEEARO N#Cc1cccc(C[NH2+]CCNC(=O)Cc2cccc(F)c2)c1 ZINC000069894452 402249579 /nfs/dbraw/zinc/24/95/79/402249579.db2.gz ALCNHUMDQYHGCX-UHFFFAOYSA-N 1 0 311.360 2.146 50 30 DEEARO CC(C)[N@@H+]1CC[C@H](CN2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000299794518 403577283 /nfs/dbraw/zinc/57/72/83/403577283.db2.gz KCYSREHGMZUUOS-GOSISDBHSA-N 1 0 312.461 2.411 50 30 DEEARO Cc1ccc(CNC(=[NH2+])N(C)C2CC2)c(OC[C@H]2CCCO2)c1 ZINC000195559371 225206688 /nfs/dbraw/zinc/20/66/88/225206688.db2.gz AUTQSCJQQBBHRL-MRXNPFEDSA-N 1 0 317.433 2.462 50 30 DEEARO C#Cc1cccc(NC(=O)C(=O)Nc2cccc(C[NH+](C)C)c2)c1 ZINC000120575233 424852879 /nfs/dbraw/zinc/85/28/79/424852879.db2.gz IKBFZAUNVNAKKE-UHFFFAOYSA-N 1 0 321.380 2.307 50 30 DEEARO Cc1cc(C)n(CC[N@@H+](C)Cc2ccc(C#CCO)s2)n1 ZINC000216050318 563837564 /nfs/dbraw/zinc/83/75/64/563837564.db2.gz YJZXAZQIAJHRHW-UHFFFAOYSA-N 1 0 303.431 2.037 50 30 DEEARO C/C(=C/c1ccc(F)cc1)C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000749381268 638641087 /nfs/dbraw/zinc/64/10/87/638641087.db2.gz CVKREGPAZYPYBM-QBFSEMIESA-N 1 0 301.365 2.333 50 30 DEEARO C=CCc1cc(C[NH2+][C@@H]2CC=CC[C@H]2C(N)=O)ccc1OC ZINC000952961384 792806295 /nfs/dbraw/zinc/80/62/95/792806295.db2.gz SZZVTVAPGPBXAY-HZPDHXFCSA-N 1 0 300.402 2.333 50 30 DEEARO C[NH+]1CCN(c2ccc(NCc3cc(C#N)cs3)cn2)CC1 ZINC000095430837 185363318 /nfs/dbraw/zinc/36/33/18/185363318.db2.gz TWBIMESJCPXIJP-UHFFFAOYSA-N 1 0 313.430 2.379 50 30 DEEARO Cc1cc(F)cc2[nH]c(C(=O)NC3(C#N)CC[NH+](C)CC3)cc21 ZINC000071909763 354898007 /nfs/dbraw/zinc/89/80/07/354898007.db2.gz PASORYYPHJVZFM-UHFFFAOYSA-N 1 0 314.364 2.333 50 30 DEEARO OCC#Cc1ccc(C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)s1 ZINC000670457288 540936357 /nfs/dbraw/zinc/93/63/57/540936357.db2.gz XYZFKDOFBXNOGI-ZDUSSCGKSA-N 1 0 301.415 2.195 50 30 DEEARO C=CCNC(=S)NC[C@@H](c1ccc(OC)cc1)[NH+]1CCCC1 ZINC000016315630 182040066 /nfs/dbraw/zinc/04/00/66/182040066.db2.gz BJMYPLMEINGZHP-INIZCTEOSA-N 1 0 319.474 2.482 50 30 DEEARO N#Cc1ccc(NC(=O)CC[N@H+](C[C@H]2CCOC2)C2CC2)cc1 ZINC000058325782 184105081 /nfs/dbraw/zinc/10/50/81/184105081.db2.gz OUTYBCOKOIGNJG-OAHLLOKOSA-N 1 0 313.401 2.388 50 30 DEEARO C=CC[NH+](CC=C)Cc1ccc(C(=O)Nc2ncn(C)n2)cc1 ZINC000065527662 184360337 /nfs/dbraw/zinc/36/03/37/184360337.db2.gz PYDUKNQDAKRUSA-UHFFFAOYSA-N 1 0 311.389 2.241 50 30 DEEARO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](CC#Cc2ccccc2)C1 ZINC000061991230 285221887 /nfs/dbraw/zinc/22/18/87/285221887.db2.gz IQHFPCLTINTZNG-MSOLQXFVSA-N 1 0 304.393 2.319 50 30 DEEARO N#Cc1cccc(OCC[N@@H+]2CCCC[C@@H]2Cn2cncn2)c1 ZINC000071876402 401690950 /nfs/dbraw/zinc/69/09/50/401690950.db2.gz ADJQARSCDMRQHO-MRXNPFEDSA-N 1 0 311.389 2.083 50 30 DEEARO C[NH+]=C(NCCc1ccccc1F)NCc1nc(C)cs1 ZINC000072271951 401705463 /nfs/dbraw/zinc/70/54/63/401705463.db2.gz WYYFDZWXPPLHRE-UHFFFAOYSA-N 1 0 306.410 2.498 50 30 DEEARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]CC(=O)Nc2sccc2C#N)c1 ZINC000075133964 401751122 /nfs/dbraw/zinc/75/11/22/401751122.db2.gz RWQAQIHMAQCYFE-RYUDHWBXSA-N 1 0 317.418 2.303 50 30 DEEARO COc1cc(OC)cc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)c1 ZINC000012655313 401789522 /nfs/dbraw/zinc/78/95/22/401789522.db2.gz DMENXGUBIVAGFR-UHFFFAOYSA-N 1 0 314.341 2.490 50 30 DEEARO CCn1cc(C[N@@H+]2CCCC[C@H]2CN2CCOCC2)cc1C#N ZINC000077519355 401818709 /nfs/dbraw/zinc/81/87/09/401818709.db2.gz VTWAWOVYUCPBCG-KRWDZBQOSA-N 1 0 316.449 2.066 50 30 DEEARO CC1(C)C[C@H]([NH2+]CC(=O)Nc2cccc(C#N)c2)C(C)(C)O1 ZINC000097100328 402106940 /nfs/dbraw/zinc/10/69/40/402106940.db2.gz ZOHALOQQUUUVHT-AWEZNQCLSA-N 1 0 301.390 2.432 50 30 DEEARO C[C@@H]([NH2+]CCOc1cccc(C#N)c1)c1nnc2ccccn21 ZINC000097111379 402108873 /nfs/dbraw/zinc/10/88/73/402108873.db2.gz SAAUNGZCONFCRX-CYBMUJFWSA-N 1 0 307.357 2.331 50 30 DEEARO N#CCN(CC#N)C(=O)CC[N@@H+]1CCC[C@H]1C1CCCCC1 ZINC000069438259 402223499 /nfs/dbraw/zinc/22/34/99/402223499.db2.gz UDYOLHBZHIYDNJ-INIZCTEOSA-N 1 0 302.422 2.297 50 30 DEEARO N#Cc1cccnc1N[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1CO ZINC000108119105 402246935 /nfs/dbraw/zinc/24/69/35/402246935.db2.gz WDVGZNPCJBTETF-ROUUACIJSA-N 1 0 322.412 2.248 50 30 DEEARO Cn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CCC[C@@H](C3)[N@@H+]2C)cn1 ZINC000071747665 402276513 /nfs/dbraw/zinc/27/65/13/402276513.db2.gz AOTVBSXCZFJPNX-SMDDNHRTSA-N 1 0 308.389 2.017 50 30 DEEARO C[N@@H+]1CCO[C@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@H]21 ZINC000253370847 402663004 /nfs/dbraw/zinc/66/30/04/402663004.db2.gz XCGKGLAZVWNBLB-KGLIPLIRSA-N 1 0 311.307 2.096 50 30 DEEARO CCOc1ccc(C#N)cc1NC(=O)NCC1=CC[N@H+](C)CC1 ZINC000343274434 403521011 /nfs/dbraw/zinc/52/10/11/403521011.db2.gz BFTUGNBPEXVNRZ-UHFFFAOYSA-N 1 0 314.389 2.340 50 30 DEEARO CC1(C)C[C@@H]([NH2+]CC(=O)Nc2sccc2C#N)C(C)(C)O1 ZINC000132593826 196269076 /nfs/dbraw/zinc/26/90/76/196269076.db2.gz QFEMRPIYXUAWRA-LLVKDONJSA-N 1 0 307.419 2.494 50 30 DEEARO CC1(C)C[C@H]([NH2+]CC(=O)NC2(C#N)CCCCC2)C(C)(C)O1 ZINC000132601829 337383199 /nfs/dbraw/zinc/38/31/99/337383199.db2.gz ZAEAKVFJCARUNC-ZDUSSCGKSA-N 1 0 307.438 2.265 50 30 DEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000004754562 523370771 /nfs/dbraw/zinc/37/07/71/523370771.db2.gz KGZMQPULSQMQRP-UHFFFAOYSA-N 1 0 315.285 2.081 50 30 DEEARO CCC[NH+]=C(NCCc1nc(C)no1)N(C)Cc1ccccc1 ZINC000078949462 683968285 /nfs/dbraw/zinc/96/82/85/683968285.db2.gz INODIMUUJYIRPY-UHFFFAOYSA-N 1 0 315.421 2.408 50 30 DEEARO CCC[NH+]1CCC(NC(=O)Nc2cc(C)n(CCC#N)n2)CC1 ZINC000095454837 185369692 /nfs/dbraw/zinc/36/96/92/185369692.db2.gz XWNDNEFWGVGVBX-UHFFFAOYSA-N 1 0 318.425 2.101 50 30 DEEARO C=C(Br)CNC(=O)N(C)CC1([NH+](C)C)CCC1 ZINC000195572527 356258997 /nfs/dbraw/zinc/25/89/97/356258997.db2.gz AHCBQKBFDOJAGV-UHFFFAOYSA-N 1 0 304.232 2.021 50 30 DEEARO CCC#CC[N@@H+]1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1c(C)noc1C ZINC000091535919 193070546 /nfs/dbraw/zinc/07/05/46/193070546.db2.gz ADVXWMGTHZNJNU-JKSUJKDBSA-N 1 0 315.417 2.128 50 30 DEEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1 ZINC000014742888 181968501 /nfs/dbraw/zinc/96/85/01/181968501.db2.gz HXCOFQOFEOBCEL-AWEZNQCLSA-N 1 0 316.449 2.162 50 30 DEEARO CC(C)[N@@H+]1CC[C@H](CNC(=O)[C@H](C)Oc2ccccc2C#N)C1 ZINC000106576671 194232352 /nfs/dbraw/zinc/23/23/52/194232352.db2.gz UZHPWNNIZROYDX-LSDHHAIUSA-N 1 0 315.417 2.172 50 30 DEEARO N#Cc1cccc(C[NH2+]Cc2ccc(N3CCOCC3)nc2)c1 ZINC000030636547 134676403 /nfs/dbraw/zinc/67/64/03/134676403.db2.gz OEZIWLLACWQZSP-UHFFFAOYSA-N 1 0 308.385 2.080 50 30 DEEARO C[C@H]1CCCC[C@@H]1OCCNC(=[NH2+])NCCc1ccccn1 ZINC000072272487 401705580 /nfs/dbraw/zinc/70/55/80/401705580.db2.gz SQHYQJQLOMZPAA-HOCLYGCPSA-N 1 0 304.438 2.124 50 30 DEEARO N#Cc1cccnc1NC[C@H](c1ccccc1)N1CCOCC1 ZINC000029525975 401857129 /nfs/dbraw/zinc/85/71/29/401857129.db2.gz ANNRPNKGAJDFRV-QGZVFWFLSA-N 1 0 308.385 2.439 50 30 DEEARO N#Cc1cccc(C[NH2+]C[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000030903515 401867153 /nfs/dbraw/zinc/86/71/53/401867153.db2.gz PMWPWMBZQPIJBK-FQEVSTJZSA-N 1 0 321.424 2.067 50 30 DEEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H]2c2ccc[nH]2)cc1 ZINC000044977880 401953075 /nfs/dbraw/zinc/95/30/75/401953075.db2.gz BMWSQQNNVNNUDT-MAUKXSAKSA-N 1 0 311.385 2.463 50 30 DEEARO N#Cc1ccc(N2CCC([NH2+]CCc3ccc(O)cc3)CC2)nc1 ZINC000095381060 402030372 /nfs/dbraw/zinc/03/03/72/402030372.db2.gz TZPJUCGVWPVADN-UHFFFAOYSA-N 1 0 322.412 2.460 50 30 DEEARO C[NH+]=C(NCCSc1ccccc1F)NCc1ccon1 ZINC000095410815 402031787 /nfs/dbraw/zinc/03/17/87/402031787.db2.gz BLCJLGOPJDBCRE-UHFFFAOYSA-N 1 0 308.382 2.271 50 30 DEEARO C[NH+](C)C1(CNc2ncnc3c2cnn3CCC#N)CCCC1 ZINC000097200368 402115962 /nfs/dbraw/zinc/11/59/62/402115962.db2.gz HNVKBTHRRVDMLU-UHFFFAOYSA-N 1 0 313.409 2.026 50 30 DEEARO C[C@H]1C[N@@H+](C2CCN(c3cccc(F)c3C#N)CC2)CCO1 ZINC000069442775 402224372 /nfs/dbraw/zinc/22/43/72/402224372.db2.gz GJWKRVNHRFBCDP-ZDUSSCGKSA-N 1 0 303.381 2.387 50 30 DEEARO CCc1nc2n(n1)C[C@H]([NH2+]Cc1cn3ccccc3c1C#N)CC2 ZINC000069769234 402243274 /nfs/dbraw/zinc/24/32/74/402243274.db2.gz DZBYPDDCRHRUAB-CQSZACIVSA-N 1 0 320.400 2.069 50 30 DEEARO C[C@@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)c1cc(C#N)c[nH]1 ZINC000215405090 402283028 /nfs/dbraw/zinc/28/30/28/402283028.db2.gz XDLFOUNKNJDGIZ-ZDUSSCGKSA-N 1 0 308.385 2.063 50 30 DEEARO CC(C)[N@@H+]1CC[C@@H](CN2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000299794525 403576791 /nfs/dbraw/zinc/57/67/91/403576791.db2.gz KCYSREHGMZUUOS-SFHVURJKSA-N 1 0 312.461 2.411 50 30 DEEARO N#Cc1c(N2C[C@@H]3C[N@@H+]4CCCC[C@@H]4[C@H]3C2)nc2ccccn12 ZINC000252512640 424888124 /nfs/dbraw/zinc/88/81/24/424888124.db2.gz UCNKPADFFWOSES-SOUVJXGZSA-N 1 0 307.401 2.126 50 30 DEEARO C=C(C)C[NH+]1CCC(NC(=O)NCCOc2ccccc2)CC1 ZINC000072268147 518603822 /nfs/dbraw/zinc/60/38/22/518603822.db2.gz NGLQXDYEBRDWLY-UHFFFAOYSA-N 1 0 317.433 2.405 50 30 DEEARO C=CCn1cc(C[NH2+]CCCn2nnc3ccccc32)c(C)n1 ZINC000055211123 519280083 /nfs/dbraw/zinc/28/00/83/519280083.db2.gz JUERKFRGOFONRL-UHFFFAOYSA-N 1 0 310.405 2.302 50 30 DEEARO C[C@@H](C(=O)N(CCC#N)C[C@H]1CCOC1)[NH+]1CCCCCC1 ZINC000088428023 524090347 /nfs/dbraw/zinc/09/03/47/524090347.db2.gz PQMVJWVYDDNWOP-JKSUJKDBSA-N 1 0 307.438 2.030 50 30 DEEARO COc1ccccc1CNC(=[NH2+])NC[C@@H](O)C1CCCCC1 ZINC000069654592 524445779 /nfs/dbraw/zinc/44/57/79/524445779.db2.gz HPHRKHXAELQISE-OAHLLOKOSA-N 1 0 305.422 2.041 50 30 DEEARO C[NH+]=C(NCc1nc(C)no1)NCC1(OC(C)C)CCCCC1 ZINC000195546210 526390524 /nfs/dbraw/zinc/39/05/24/526390524.db2.gz DSCAMYKDHIZAJH-UHFFFAOYSA-N 1 0 323.441 2.171 50 30 DEEARO CN(C)C1(C[NH2+]Cc2cc(C#CCO)cs2)CCCCC1 ZINC000952868119 792785165 /nfs/dbraw/zinc/78/51/65/792785165.db2.gz YYPUTSUPJOOMMH-UHFFFAOYSA-N 1 0 306.475 2.446 50 30 DEEARO CC[NH+]=C(NCCNC(=O)c1ccccc1Cl)N1CCCC1 ZINC000095948116 1088865938 /nfs/dbraw/zinc/86/59/38/1088865938.db2.gz QHEUIGWKMCTXEA-UHFFFAOYSA-N 1 0 322.840 2.131 50 30 DEEARO CCCC[NH+]=C(NCc1cccnc1OCCOC)NC1CC1 ZINC000095948132 1088866273 /nfs/dbraw/zinc/86/62/73/1088866273.db2.gz VYWVBBFYZWVPRL-UHFFFAOYSA-N 1 0 320.437 2.105 50 30 DEEARO C#CCNC(=[NH+]CC)N1CCO[C@H](c2ccc(Cl)s2)C1 ZINC000097229894 1089513153 /nfs/dbraw/zinc/51/31/53/1089513153.db2.gz VSBCUKCVXMQKPI-NSHDSACASA-N 1 0 311.838 2.374 50 30 DEEARO C[NH+](C)CCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 ZINC000009303718 282115343 /nfs/dbraw/zinc/11/53/43/282115343.db2.gz JEFZLGDUIWTMFV-UHFFFAOYSA-N 1 0 306.435 2.084 50 30 DEEARO C=C1CC[C@H]2[C@H](C[NH+]3CCCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@]12C ZINC000004030025 181064216 /nfs/dbraw/zinc/06/42/16/181064216.db2.gz UDAYTDZCASOPOV-RDUDCJBPSA-N 1 0 317.429 2.384 50 30 biogenic DEEARO c1ccc(CNC(NC[C@@H]2Cc3ccccc3O2)=[NH+]C2CC2)nc1 ZINC000075127782 355070158 /nfs/dbraw/zinc/07/01/58/355070158.db2.gz JTSQAQDHSDEWLK-KRWDZBQOSA-N 1 0 322.412 2.283 50 30 DEEARO Cc1ccc(N2CCC[C@H](N(C)C[C@@H](C#N)CCC#N)C2)nn1 ZINC000229512910 356282263 /nfs/dbraw/zinc/28/22/63/356282263.db2.gz IPGFARAGHVNUCF-CVEARBPZSA-N 1 0 312.421 2.129 50 30 DEEARO C[NH+](C)CCn1ccnc1[C@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000095387179 193442351 /nfs/dbraw/zinc/44/23/51/193442351.db2.gz ZSEYCHXQBIXCAY-HNNXBMFYSA-N 1 0 324.432 2.095 50 30 DEEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000017837658 182086116 /nfs/dbraw/zinc/08/61/16/182086116.db2.gz ZBZIFBFGQSIRMA-GFCCVEGCSA-N 1 0 323.393 2.176 50 30 DEEARO CC(C)C[N@@H+]1CCN(CC#Cc2ccccc2)C[C@@H]1CCO ZINC000022933559 182342270 /nfs/dbraw/zinc/34/22/70/182342270.db2.gz OHWKCBKWYJNOHB-IBGZPJMESA-N 1 0 300.446 2.063 50 30 DEEARO C=CCNC(=O)c1cccnc1N1CC[NH+](C(CC)CC)CC1 ZINC000065408780 184339537 /nfs/dbraw/zinc/33/95/37/184339537.db2.gz FGKIOPDEJNTDCJ-UHFFFAOYSA-N 1 0 316.449 2.308 50 30 DEEARO C[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCO ZINC000006546316 401731690 /nfs/dbraw/zinc/73/16/90/401731690.db2.gz FMTVDAVEMJPYGR-LJQANCHMSA-N 1 0 301.430 2.382 50 30 DEEARO O=C(C[n+]1ccccc1)N(CC1=CCOCC1)c1ccccc1 ZINC000001814891 401711019 /nfs/dbraw/zinc/71/10/19/401711019.db2.gz GIGHRYOCCRCENQ-UHFFFAOYSA-N 1 0 309.389 2.354 50 30 DEEARO Cc1cc[n+](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000013058268 401795983 /nfs/dbraw/zinc/79/59/83/401795983.db2.gz JFXCWJGZSPXPMG-UHFFFAOYSA-O 1 0 306.729 2.483 50 30 DEEARO C#CC[N@@H+]1C[C@H](C)[C@](O)(P(=O)(OCC)OCC)C[C@H]1C ZINC000020677069 401824180 /nfs/dbraw/zinc/82/41/80/401824180.db2.gz YQHKTBCGKFOUQO-BFHYXJOUSA-N 1 0 303.339 2.305 50 30 DEEARO C[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)[N@@H+]1CCCC[C@@H]1C ZINC000032440977 401878562 /nfs/dbraw/zinc/87/85/62/401878562.db2.gz STQGUWGLXYGXJY-KBPBESRZSA-N 1 0 321.446 2.099 50 30 DEEARO Cn1cc(CCC[NH+]2CCN([C@H](C#N)c3ccccc3)CC2)cn1 ZINC000089755624 401961061 /nfs/dbraw/zinc/96/10/61/401961061.db2.gz DBZWPKOIRBPLEM-LJQANCHMSA-N 1 0 323.444 2.235 50 30 DEEARO C=CCNC(=S)NN=C1CC[NH+](Cc2ccccc2)CC1 ZINC000056688080 402089940 /nfs/dbraw/zinc/08/99/40/402089940.db2.gz QSNOWYPZNMPGRP-UHFFFAOYSA-N 1 0 302.447 2.289 50 30 DEEARO C[C@@H]([NH2+]CCCn1nc2ccccn2c1=O)c1ccc(C#N)cc1 ZINC000097034512 402100617 /nfs/dbraw/zinc/10/06/17/402100617.db2.gz CYRBXMWTDAOXLD-CQSZACIVSA-N 1 0 321.384 2.109 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)c2ccn(C3CCCC3)n2)CC1 ZINC000096182309 402064790 /nfs/dbraw/zinc/06/47/90/402064790.db2.gz CZABVVISDRYHCG-UHFFFAOYSA-N 1 0 302.422 2.378 50 30 DEEARO CCNC(=O)NC[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000067983065 402181701 /nfs/dbraw/zinc/18/17/01/402181701.db2.gz HAGFQLJDHNGTLI-MRXNPFEDSA-N 1 0 300.406 2.089 50 30 DEEARO C=CCC[C@@H](C[N@H+]1CCCN(C)CC1)Oc1ccc(C#N)nc1 ZINC000106966107 402224532 /nfs/dbraw/zinc/22/45/32/402224532.db2.gz YZWCXPDTRIADQD-SFHVURJKSA-N 1 0 314.433 2.304 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@@H]2CCc3cc(F)ccc32)CC1 ZINC000070003836 402253951 /nfs/dbraw/zinc/25/39/51/402253951.db2.gz LAZNNQZUEKHGJN-QGZVFWFLSA-N 1 0 300.377 2.274 50 30 DEEARO CCc1cccc(NC(=[NH2+])NCCN2CCCCCC2=O)c1 ZINC000070009325 402254739 /nfs/dbraw/zinc/25/47/39/402254739.db2.gz NZMQYVGPVCCFAP-UHFFFAOYSA-N 1 0 302.422 2.378 50 30 DEEARO C[C@@H]1C[C@@H]1NC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000071803226 402279769 /nfs/dbraw/zinc/27/97/69/402279769.db2.gz RALBTDQQFCNNTO-PBHICJAKSA-N 1 0 312.417 2.184 50 30 DEEARO C[C@@H]1CN(c2ccc(C#N)cn2)CC[N@@H+]1C[C@@H](O)c1ccccc1 ZINC000229336678 402342126 /nfs/dbraw/zinc/34/21/26/402342126.db2.gz HFWSWSYULWDHEM-CRAIPNDOSA-N 1 0 322.412 2.197 50 30 DEEARO CCNC(NCc1cccc(COC2CCOCC2)c1)=[NH+]CC ZINC000253419890 402665502 /nfs/dbraw/zinc/66/55/02/402665502.db2.gz LEJWURATGXAWQC-UHFFFAOYSA-N 1 0 319.449 2.457 50 30 DEEARO C[C@@H]1C[NH+](CCC(=O)Nc2cccc(F)c2)C[C@@H](C)N1CC#N ZINC000585115954 405871036 /nfs/dbraw/zinc/87/10/36/405871036.db2.gz BBTMGBQWKRERNA-ZIAGYGMSSA-N 1 0 318.396 2.072 50 30 DEEARO C[NH+](C)C1(CNc2ccc([N+](=O)[O-])c(N)c2C#N)CCCC1 ZINC000585133044 405875333 /nfs/dbraw/zinc/87/53/33/405875333.db2.gz PBGGUSWYUTYGKS-UHFFFAOYSA-N 1 0 303.366 2.335 50 30 DEEARO Cc1ccc(C[NH+]=C(N(C)C)N(C)C)c(O[C@H]2CCOC2)c1 ZINC000253430701 225250537 /nfs/dbraw/zinc/25/05/37/225250537.db2.gz KZFHVKDSURMJHI-HNNXBMFYSA-N 1 0 305.422 2.142 50 30 DEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccc(OC)cc2)cc1 ZINC000085413299 523865717 /nfs/dbraw/zinc/86/57/17/523865717.db2.gz OCPIPRMHDCRPGJ-UHFFFAOYSA-N 1 0 314.341 2.376 50 30 DEEARO CO[C@H](C(=O)NCC1([NH+]2CCCCC2)CCOCC1)C1CC1 ZINC000328588957 563769046 /nfs/dbraw/zinc/76/90/46/563769046.db2.gz VDCKZLMAJVKGSY-HNNXBMFYSA-N 1 0 310.438 2.403 50 30 DEEARO CC[NH+]=C(NCCCOC(C)C)NCCCn1nc(C)cc1C ZINC000089914188 684028215 /nfs/dbraw/zinc/02/82/15/684028215.db2.gz YFEZXVCSIJNBOZ-UHFFFAOYSA-N 1 0 323.485 2.260 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC[C@@]3(CC[N@@H+](C)C3)C2)N=N1 ZINC000952881721 792796954 /nfs/dbraw/zinc/79/69/54/792796954.db2.gz QZLGOFMFECHJDV-INIZCTEOSA-N 1 0 302.422 2.286 50 30 DEEARO C#CC[NH+]1CCC(C(=O)NC2(c3nccs3)CCCC2)CC1 ZINC000072286461 191106151 /nfs/dbraw/zinc/10/61/51/191106151.db2.gz NTYGFFJMELEPBH-UHFFFAOYSA-N 1 0 317.458 2.374 50 30 DEEARO N#Cc1c(F)cccc1N1CCC[C@@H]1C[N@H+]1CCC[C@@H]1CO ZINC000072313863 191120802 /nfs/dbraw/zinc/12/08/02/191120802.db2.gz NVZQWRFWUMFZLV-ZIAGYGMSSA-N 1 0 303.381 2.123 50 30 DEEARO COCCC[NH+]=C(NCc1cc(C)no1)NCc1cccs1 ZINC000075583286 355094859 /nfs/dbraw/zinc/09/48/59/355094859.db2.gz MJGJKHWJWNKDJG-UHFFFAOYSA-N 1 0 322.434 2.316 50 30 DEEARO N#CCCCC[N@@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000075603313 355096247 /nfs/dbraw/zinc/09/62/47/355096247.db2.gz KBQFOFDVLGVZCM-UHFFFAOYSA-N 1 0 303.410 2.149 50 30 DEEARO COc1cc(Br)ccc1CNC(=[NH2+])N(C)C1CC1 ZINC000186862238 356212848 /nfs/dbraw/zinc/21/28/48/356212848.db2.gz GVHSKUCPVRVJOQ-UHFFFAOYSA-N 1 0 312.211 2.367 50 30 DEEARO COc1cccc(C[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)n1 ZINC000225636176 356277384 /nfs/dbraw/zinc/27/73/84/356277384.db2.gz PELQFZAHTLTYDH-UHFFFAOYSA-N 1 0 323.400 2.115 50 30 DEEARO N#C[C@H]1CCC[C@@H]([NH2+]CCNC(=O)Cc2cccc(F)c2)C1 ZINC000252508237 356334667 /nfs/dbraw/zinc/33/46/67/356334667.db2.gz XHTKNMIRCJXFES-GOEBONIOSA-N 1 0 303.381 2.156 50 30 DEEARO C=CC[C@@]1(CO)CCC[N@@H+](C2CCN(C(=O)C3CCC3)CC2)C1 ZINC000091616565 193079440 /nfs/dbraw/zinc/07/94/40/193079440.db2.gz VYJPBQMUXYNRMT-LJQANCHMSA-N 1 0 320.477 2.428 50 30 DEEARO Cc1ccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCC3)cc1Cl ZINC000018181824 182097171 /nfs/dbraw/zinc/09/71/71/182097171.db2.gz RNACUBIILMBQIM-UHFFFAOYSA-N 1 0 317.780 2.279 50 30 DEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1 ZINC000020064255 182184659 /nfs/dbraw/zinc/18/46/59/182184659.db2.gz LIVXRRATZRKAHD-UHFFFAOYSA-N 1 0 305.769 2.434 50 30 DEEARO CN(C)c1ccc(C=N[n+]2cnn(Cc3ccccc3)c2)cc1 ZINC000039571092 183020869 /nfs/dbraw/zinc/02/08/69/183020869.db2.gz LQJNKPRIBGLLOG-UNOMPAQXSA-N 1 0 306.393 2.167 50 30 DEEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)[C@H](C)Oc2ccccc2C#N)C1 ZINC000106576668 194232348 /nfs/dbraw/zinc/23/23/48/194232348.db2.gz UZHPWNNIZROYDX-GJZGRUSLSA-N 1 0 315.417 2.172 50 30 DEEARO CCC[NH+]1CCC(=NNS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000055074077 183961882 /nfs/dbraw/zinc/96/18/82/183961882.db2.gz YGKVABICYIWSKD-UHFFFAOYSA-N 1 0 309.435 2.135 50 30 DEEARO C=CCNC(=O)Nc1ccc(NC(=O)C[NH+](CC)CC)cc1 ZINC000058430801 184117845 /nfs/dbraw/zinc/11/78/45/184117845.db2.gz LMEPPEWQPJMNHR-UHFFFAOYSA-N 1 0 304.394 2.274 50 30 DEEARO CN(C)c1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)cc1 ZINC000003263225 401723575 /nfs/dbraw/zinc/72/35/75/401723575.db2.gz GMXCPICUQAIGAX-UHFFFAOYSA-O 1 0 322.335 2.280 50 30 DEEARO CC(C)c1nc(N2CC[NH2+]CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000004802451 401727357 /nfs/dbraw/zinc/72/73/57/401727357.db2.gz CCGVKNLWEQPSLM-UHFFFAOYSA-N 1 0 314.433 2.338 50 30 DEEARO CNC(=[NH2+])SCc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000007286480 401738605 /nfs/dbraw/zinc/73/86/05/401738605.db2.gz XRLVGSHMQVKIRK-SSDOTTSWSA-N 1 0 322.459 2.287 50 30 DEEARO C(=[NH+]NC1=NCCCCC1)c1ccc(N2CCOCC2)cc1 ZINC000000265415 401693003 /nfs/dbraw/zinc/69/30/03/401693003.db2.gz IXQAOAVLQZZTDR-XMHGGMMESA-N 1 0 300.406 2.419 50 30 DEEARO CC(C)c1ccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCC3)cc1 ZINC000013634033 401802230 /nfs/dbraw/zinc/80/22/30/401802230.db2.gz LDXPZIKEWMWACT-UHFFFAOYSA-N 1 0 311.389 2.440 50 30 DEEARO C=C(C)C[N@@H+](C)C[C@]1(O)CCCN(Cc2ccc(F)cc2)C1=O ZINC000012210211 401781584 /nfs/dbraw/zinc/78/15/84/401781584.db2.gz ZSMMQNDDJHZUHO-GOSISDBHSA-N 1 0 320.408 2.187 50 30 DEEARO C=CC[NH+](CC=C)[C@@H](CNc1c([N+](=O)[O-])ncn1C)C(C)C ZINC000012823314 401792301 /nfs/dbraw/zinc/79/23/01/401792301.db2.gz UNTMWRXYAVCLES-ZDUSSCGKSA-N 1 0 307.398 2.439 50 30 DEEARO CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CC[NH2+]CC3)c2CS1 ZINC000020813331 401824973 /nfs/dbraw/zinc/82/49/73/401824973.db2.gz TWFUPOUOTSEUPB-UHFFFAOYSA-N 1 0 320.487 2.219 50 30 DEEARO Cc1ccccc1OCCC[N@@H+](C)CC(=O)N(C)CCC#N ZINC000052457515 402042385 /nfs/dbraw/zinc/04/23/85/402042385.db2.gz CPNCIIJZDDVHDU-UHFFFAOYSA-N 1 0 303.406 2.068 50 30 DEEARO C[NH+](C)C[C@@](C)(O)CNc1ccc(Br)cc1C#N ZINC000096008538 402046635 /nfs/dbraw/zinc/04/66/35/402046635.db2.gz AMRQHQOSZDSDEO-ZDUSSCGKSA-N 1 0 312.211 2.045 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N[C@@H](C)C[C@H](O)c2ccco2)CC1 ZINC000096468908 402092803 /nfs/dbraw/zinc/09/28/03/402092803.db2.gz ZJOSRJXNTBFTEF-ZFWWWQNUSA-N 1 0 321.421 2.041 50 30 DEEARO CC1(C)CC(NC(=O)CNc2ccc(C#N)cc2)CC(C)(C)[NH2+]1 ZINC000064722598 402121425 /nfs/dbraw/zinc/12/14/25/402121425.db2.gz KMTBLDORIWWKFH-UHFFFAOYSA-N 1 0 314.433 2.396 50 30 DEEARO C#CC[NH+]1CCC(C(=O)Nc2cc(OC)ccc2OCC)CC1 ZINC000069517306 402227950 /nfs/dbraw/zinc/22/79/50/402227950.db2.gz VAQWBVUXXFTXFA-UHFFFAOYSA-N 1 0 316.401 2.378 50 30 DEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1ccc(OC)c(OC)c1 ZINC000299789605 403575486 /nfs/dbraw/zinc/57/54/86/403575486.db2.gz YMKWCBAEEXCFDB-OAHLLOKOSA-N 1 0 318.417 2.361 50 30 DEEARO CC1(C)C[C@@H]([NH2+]CC(=O)NC2(C#N)CCCCC2)C(C)(C)O1 ZINC000132602046 337383125 /nfs/dbraw/zinc/38/31/25/337383125.db2.gz ZAEAKVFJCARUNC-CYBMUJFWSA-N 1 0 307.438 2.265 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N(C)CCOc2ccccc2)CC1 ZINC000072270234 518860522 /nfs/dbraw/zinc/86/05/22/518860522.db2.gz INSQBGNNQXVFAJ-UHFFFAOYSA-N 1 0 317.433 2.357 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(C)cc1 ZINC000036095001 518991388 /nfs/dbraw/zinc/99/13/88/518991388.db2.gz YLSMFILZYNGYDZ-GOSISDBHSA-N 1 0 307.434 2.397 50 30 DEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004410546 523371681 /nfs/dbraw/zinc/37/16/81/523371681.db2.gz XBVINISZBXHUEW-UHFFFAOYSA-N 1 0 315.285 2.081 50 30 DEEARO N#Cc1c[nH]c(C(=O)N[C@H]2CCC[N@H+](Cc3cccs3)C2)c1 ZINC000826761561 783660012 /nfs/dbraw/zinc/66/00/12/783660012.db2.gz JEKQCSBYKYXKLI-ZDUSSCGKSA-N 1 0 314.414 2.342 50 30 DEEARO OCC#Cc1csc(C[NH+]2CCC(c3cc[nH]n3)CC2)c1 ZINC000828644622 783836882 /nfs/dbraw/zinc/83/68/82/783836882.db2.gz NQVACWWMZBQQCP-UHFFFAOYSA-N 1 0 301.415 2.195 50 30 DEEARO C=C(CC[NH+](C)C)C(=O)NCc1cccnc1OCCCC ZINC000585121903 789707263 /nfs/dbraw/zinc/70/72/63/789707263.db2.gz FOSFDNLJUCRRNY-UHFFFAOYSA-N 1 0 305.422 2.385 50 30 DEEARO C#CCCC1(CCC(=O)NC[C@H]2C[N@H+](C)CCC2(F)F)N=N1 ZINC000952880188 792794447 /nfs/dbraw/zinc/79/44/47/792794447.db2.gz DHWKALNAWPYKSU-LBPRGKRZSA-N 1 0 312.364 2.045 50 30 DEEARO CCOc1cccc(CNC(=[NH+]C)N(C)C)c1OC(F)F ZINC000097229927 1089516961 /nfs/dbraw/zinc/51/69/61/1089516961.db2.gz FTVZDNFLTJRCKQ-UHFFFAOYSA-N 1 0 301.337 2.324 50 30 DEEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)c2oc(C)nc2C)C1 ZINC000822523053 1090635023 /nfs/dbraw/zinc/63/50/23/1090635023.db2.gz OFOLDGRKSQXXNS-HNNXBMFYSA-N 1 0 303.406 2.147 50 30 DEEARO CC(C)N1CC[C@H]([NH2+][C@H](C)c2ccc(OCC#N)cc2)C1=O ZINC000095406476 185355865 /nfs/dbraw/zinc/35/58/65/185355865.db2.gz AOGKSPGLWQIGSB-CJNGLKHVSA-N 1 0 301.390 2.249 50 30 DEEARO [NH2+]=C(NCCc1cc(F)cc2c1OCOC2)N1CCCCC1 ZINC000241213407 283260203 /nfs/dbraw/zinc/26/02/03/283260203.db2.gz KOOUYJMILWHWHR-UHFFFAOYSA-N 1 0 307.369 2.035 50 30 DEEARO COCCCC[NH+]1CCN(c2nc(C)c(C)cc2C#N)CC1 ZINC000670437745 540933120 /nfs/dbraw/zinc/93/31/20/540933120.db2.gz XGDNTQHTDMOGGB-UHFFFAOYSA-N 1 0 302.422 2.119 50 30 DEEARO CC(C)[N@@H+]1CC[C@H](CNC(=O)[C@@H](C)Oc2ccccc2C#N)C1 ZINC000063490002 184282983 /nfs/dbraw/zinc/28/29/83/184282983.db2.gz UZHPWNNIZROYDX-HUUCEWRRSA-N 1 0 315.417 2.172 50 30 DEEARO N#Cc1cccnc1N1CCC[N@@H+](C[C@H](O)c2ccccc2)CC1 ZINC000065475134 184352155 /nfs/dbraw/zinc/35/21/55/184352155.db2.gz XGYUFIHPTFUHTM-SFHVURJKSA-N 1 0 322.412 2.199 50 30 DEEARO C=CC[NH2+][C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000002768165 401717977 /nfs/dbraw/zinc/71/79/77/401717977.db2.gz XEIABBVVEZJLGY-HNNXBMFYSA-N 1 0 302.374 2.273 50 30 DEEARO N#Cc1ccc(C(=O)N[C@@H]2CCC[N@@H+](C3CCCCC3)C2)cn1 ZINC000115377951 401825855 /nfs/dbraw/zinc/82/58/55/401825855.db2.gz POMFOMASTRKRJB-MRXNPFEDSA-N 1 0 312.417 2.480 50 30 DEEARO C=C(C)C[N@@H+](CC)[C@@H]1CCc2c(c(C(=O)NC)nn2CC)C1 ZINC000014751128 401813395 /nfs/dbraw/zinc/81/33/95/401813395.db2.gz HVSHEUZULUHERB-CYBMUJFWSA-N 1 0 304.438 2.018 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccccc1F ZINC000036096285 401902150 /nfs/dbraw/zinc/90/21/50/401902150.db2.gz LTDHRBZEYPSMRE-MRXNPFEDSA-N 1 0 311.397 2.228 50 30 DEEARO C[NH+](C)CCn1ccnc1[C@@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000095387178 402031926 /nfs/dbraw/zinc/03/19/26/402031926.db2.gz ZSEYCHXQBIXCAY-OAHLLOKOSA-N 1 0 324.432 2.095 50 30 DEEARO N#Cc1nc(N2CCC[C@H](C[NH+]3CCOCC3)C2)ccc1Cl ZINC000096429485 402084654 /nfs/dbraw/zinc/08/46/54/402084654.db2.gz FXSCQFZGMGJVRF-CYBMUJFWSA-N 1 0 320.824 2.155 50 30 DEEARO CC1([C@H]2CCC[N@H+](CCOc3cccc(C#N)c3)C2)OCCO1 ZINC000097086625 402105927 /nfs/dbraw/zinc/10/59/27/402105927.db2.gz PTJKZPKOIQFENB-INIZCTEOSA-N 1 0 316.401 2.412 50 30 DEEARO Cc1nn(-c2ccc(F)cc2)cc1C[NH+]=C(N(C)C)N(C)C ZINC000097212313 402118057 /nfs/dbraw/zinc/11/80/57/402118057.db2.gz WTSYJWSRYCKYST-UHFFFAOYSA-N 1 0 303.385 2.299 50 30 DEEARO Cc1cc(C=NN2CCN(C)CC2)c(C)n1CC(F)(F)F ZINC000254742550 402671365 /nfs/dbraw/zinc/67/13/65/402671365.db2.gz IADOFPNDLPYCEB-UHFFFAOYSA-N 1 0 302.344 2.249 50 30 DEEARO C=CCN1CCN(C(=O)Nc2ccc(F)c(NC(C)=O)c2)CC1 ZINC000426574954 405369768 /nfs/dbraw/zinc/36/97/68/405369768.db2.gz DEAYPPQFWQZFIC-UHFFFAOYSA-N 1 0 320.368 2.120 50 30 DEEARO C#CCOc1ccc(NC(=O)N2CC[C@H]([NH+]3CC=CC3)C2)cc1 ZINC000101355102 424846498 /nfs/dbraw/zinc/84/64/98/424846498.db2.gz CAVMEKMGSSYPEU-INIZCTEOSA-N 1 0 311.385 2.177 50 30 DEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(OC)cc1)[C@H](C)CC ZINC000104973153 424849012 /nfs/dbraw/zinc/84/90/12/424849012.db2.gz LQUAFKDRGQLOFV-NVXWUHKLSA-N 1 0 305.418 2.306 50 30 DEEARO C[C@H]([NH2+][C@H]1CCCC[C@@H]1NS(C)(=O)=O)c1ccc(C#N)cc1 ZINC000170616795 290043381 /nfs/dbraw/zinc/04/33/81/290043381.db2.gz VMXVKEUVFFFOEW-RCBQFDQVSA-N 1 0 321.446 2.069 50 30 DEEARO N#CCCN(C[C@@H](O)c1ccc(F)c(F)c1)C1CCOCC1 ZINC000096421154 337382073 /nfs/dbraw/zinc/38/20/73/337382073.db2.gz XXDSAOHKHUOWGN-MRXNPFEDSA-N 1 0 310.344 2.393 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C)COc2cccc(C)c2)CC1 ZINC000058290820 518268442 /nfs/dbraw/zinc/26/84/42/518268442.db2.gz ZWNUIMRJUNDOHG-INIZCTEOSA-N 1 0 314.429 2.224 50 30 DEEARO C[NH+]=C(NCc1ccco1)NCc1cccc(NC(C)=O)c1 ZINC000095349746 518569561 /nfs/dbraw/zinc/56/95/61/518569561.db2.gz HEIPLRKYBBFRPV-UHFFFAOYSA-N 1 0 300.362 2.103 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CCCO1 ZINC000036097024 518994576 /nfs/dbraw/zinc/99/45/76/518994576.db2.gz ICMKXSJWVSNZGD-MSOLQXFVSA-N 1 0 305.418 2.231 50 30 DEEARO C[NH+](C)Cc1ccccc1CNC(=O)COc1ccc(C#N)cc1 ZINC000006992655 190627242 /nfs/dbraw/zinc/62/72/42/190627242.db2.gz ASYLKPZWNXTGTH-UHFFFAOYSA-N 1 0 323.396 2.315 50 30 DEEARO CCNC(NCc1ccc(COCC(F)(F)F)cc1)=[NH+]C ZINC000095408939 185356744 /nfs/dbraw/zinc/35/67/44/185356744.db2.gz OYFBFFOGPWPTOF-UHFFFAOYSA-N 1 0 303.328 2.450 50 30 DEEARO CCCN1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1ccccc1C ZINC000004961992 181180036 /nfs/dbraw/zinc/18/00/36/181180036.db2.gz NHFKPYBBBQNBMN-GOSISDBHSA-O 1 0 324.404 2.215 50 30 DEEARO [NH2+]=C1NC(Nc2cccc(Cl)c2)=N[C@@H](c2ccc(O)cc2)N1 ZINC000096027066 355697916 /nfs/dbraw/zinc/69/79/16/355697916.db2.gz IZBZWHSPRRQSPI-ZDUSSCGKSA-N 1 0 315.764 2.449 50 30 DEEARO CC[NH+]=C(NCc1ccc(-n2cccn2)nc1)NC1CCCC1 ZINC000170621447 355989672 /nfs/dbraw/zinc/98/96/72/355989672.db2.gz UIIYLMQGJKOALB-UHFFFAOYSA-N 1 0 312.421 2.265 50 30 DEEARO OCC#Cc1ccc(C[N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)s1 ZINC000670457287 540936276 /nfs/dbraw/zinc/93/62/76/540936276.db2.gz XYZFKDOFBXNOGI-CYBMUJFWSA-N 1 0 301.415 2.195 50 30 DEEARO C[N@@H+]1CCCC[C@H]1CN1CCN(Cc2ccccc2C#N)CC1 ZINC000071892881 401693614 /nfs/dbraw/zinc/69/36/14/401693614.db2.gz XJALDBVZPATUHO-IBGZPJMESA-N 1 0 312.461 2.160 50 30 DEEARO NC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000001995055 401711772 /nfs/dbraw/zinc/71/17/72/401711772.db2.gz YFBHQOAFWDHHHT-UHFFFAOYSA-O 1 0 310.160 2.263 50 30 DEEARO C[NH+]=C(NCCc1ccc(F)cc1)NCc1ccccc1CO ZINC000073514204 401718753 /nfs/dbraw/zinc/71/87/53/401718753.db2.gz LSLFJNLQIDTVGS-UHFFFAOYSA-N 1 0 315.392 2.226 50 30 DEEARO C=CCOc1ccccc1C[N@H+]1CCC(=O)N(CC=C)CC1 ZINC000012123529 401779861 /nfs/dbraw/zinc/77/98/61/401779861.db2.gz SUFFWOCBJVBPPA-UHFFFAOYSA-N 1 0 300.402 2.472 50 30 DEEARO C=CCc1ccc(OCCCN2CC[NH+](C)CC2)c(OC)c1 ZINC000039425325 401923609 /nfs/dbraw/zinc/92/36/09/401923609.db2.gz LEDUZLQFMOUDON-UHFFFAOYSA-N 1 0 304.434 2.440 50 30 DEEARO CCN(CC[NH+]1CCCCCC1)C(=O)c1ccc(C#N)nc1 ZINC000055166568 402077124 /nfs/dbraw/zinc/07/71/24/402077124.db2.gz KLYSBMIQTNUDTD-UHFFFAOYSA-N 1 0 300.406 2.291 50 30 DEEARO C[C@]1(O)CC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C[C@@H]1O ZINC000097757880 402131636 /nfs/dbraw/zinc/13/16/36/402131636.db2.gz NZFDXTQCRLDJSB-ROUUACIJSA-N 1 0 312.369 2.136 50 30 DEEARO CC[N@@H+]1CCC[C@@H](NC(=O)N[C@H](C)c2ccc(C#N)cc2)C1 ZINC000107046000 402225010 /nfs/dbraw/zinc/22/50/10/402225010.db2.gz BZRJXZWIBDHANP-CZUORRHYSA-N 1 0 300.406 2.403 50 30 DEEARO CC[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 ZINC000069925587 402251815 /nfs/dbraw/zinc/25/18/15/402251815.db2.gz PDDMAFIOKRPGPI-SJORKVTESA-N 1 0 312.417 2.351 50 30 DEEARO Cn1cc(C#N)cc1C(=O)NC1(C[NH+]2CCCC2)CCCCC1 ZINC000216310101 402288469 /nfs/dbraw/zinc/28/84/69/402288469.db2.gz AHKPNFWWLDHZBV-UHFFFAOYSA-N 1 0 314.433 2.425 50 30 DEEARO COCc1ncc(C)n1[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000575548901 406812007 /nfs/dbraw/zinc/81/20/07/406812007.db2.gz HUFDPLSHXRFBBK-MRXNPFEDSA-N 1 0 324.384 2.297 50 30 DEEARO Cc1ccc(C[NH+]=C(N(C)C)N(C)C)c(O[C@@H]2CCOC2)c1 ZINC000253430703 225250176 /nfs/dbraw/zinc/25/01/76/225250176.db2.gz KZFHVKDSURMJHI-OAHLLOKOSA-N 1 0 305.422 2.142 50 30 DEEARO N#Cc1c(N)nc2c(c1-c1ccc3nsnc3c1)C[C@@H]([NH3+])CC2 ZINC000071388635 294863765 /nfs/dbraw/zinc/86/37/65/294863765.db2.gz MDBMYIPQBINEST-VIFPVBQESA-N 1 0 322.397 2.023 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@H](C)COc2ccccc2F)CC1 ZINC000058326637 518268283 /nfs/dbraw/zinc/26/82/83/518268283.db2.gz BOYGLFJMNWVEKP-CQSZACIVSA-N 1 0 318.392 2.054 50 30 DEEARO C#CCCC1(CCC(=O)NC[C@@H]2C[N@H+](C)CCC2(F)F)N=N1 ZINC000952880186 792795184 /nfs/dbraw/zinc/79/51/84/792795184.db2.gz DHWKALNAWPYKSU-GFCCVEGCSA-N 1 0 312.364 2.045 50 30 DEEARO C[NH+]=C(NCc1ccon1)NCc1coc(-c2ccccc2)n1 ZINC000095964609 1088886468 /nfs/dbraw/zinc/88/64/68/1088886468.db2.gz AQRUDELEVCGMHI-UHFFFAOYSA-N 1 0 311.345 2.195 50 30 DEEARO COc1ccc([C@H]2[C@H](CNc3nccnc3C#N)CC[N@@H+]2C)cc1 ZINC000095397633 185353281 /nfs/dbraw/zinc/35/32/81/185353281.db2.gz JONICFQYFHJMFP-YOEHRIQHSA-N 1 0 323.400 2.462 50 30 DEEARO N#CC1(C#N)C(C#N)(C#N)C12CC[NH+](Cc1ccccc1)CC2 ZINC000055242934 283041997 /nfs/dbraw/zinc/04/19/97/283041997.db2.gz WXQAYDPESGYMPW-UHFFFAOYSA-N 1 0 301.353 2.350 50 30 DEEARO [NH2+]=C(NCc1cc2c(s1)CCSC2)N1CCSCC1 ZINC000170666620 355991329 /nfs/dbraw/zinc/99/13/29/355991329.db2.gz NJJIODXSPFQVBA-UHFFFAOYSA-N 1 0 313.517 2.401 50 30 DEEARO C/[NH+]=C(/c1ccccc1)N1CCN(CCc2ccccn2)CC1 ZINC000006822163 181394890 /nfs/dbraw/zinc/39/48/90/181394890.db2.gz GBYXXUIFETYOBZ-VXPUYCOJSA-N 1 0 308.429 2.318 50 30 DEEARO C[N@H+](CCC(=O)Nc1ccc(C#N)cc1)C[C@H]1CCCCO1 ZINC000057379217 184036326 /nfs/dbraw/zinc/03/63/26/184036326.db2.gz XLTNJTXBQXNKQV-MRXNPFEDSA-N 1 0 301.390 2.388 50 30 DEEARO C=CCNC(=[NH2+])NC[C@@H](c1ccc(OC)cc1)N1CCCCC1 ZINC000058162939 184083368 /nfs/dbraw/zinc/08/33/68/184083368.db2.gz NFKZOGUSXPILJC-KRWDZBQOSA-N 1 0 316.449 2.313 50 30 DEEARO C=CCn1c(C)cc(C(=O)CSc2nc(N)cc(N)[nH+]2)c1C ZINC000003510239 401725043 /nfs/dbraw/zinc/72/50/43/401725043.db2.gz IODXSYPGFLNICS-UHFFFAOYSA-N 1 0 317.418 2.220 50 30 DEEARO Cn1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 ZINC000008714611 401755880 /nfs/dbraw/zinc/75/58/80/401755880.db2.gz YVPUMOJFZYNLRZ-UHFFFAOYSA-O 1 0 320.372 2.448 50 30 DEEARO C=C(Cl)CN1CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000076324937 401791017 /nfs/dbraw/zinc/79/10/17/401791017.db2.gz ICDWXBYNTUDUIS-UHFFFAOYSA-N 1 0 315.889 2.155 50 30 DEEARO O=C(CSc1ccc(F)cc1)NCC#CC[NH+]1CCCC1 ZINC000085470551 401916825 /nfs/dbraw/zinc/91/68/25/401916825.db2.gz ANDLHWBVAYLXKP-UHFFFAOYSA-N 1 0 306.406 2.133 50 30 DEEARO CCc1nc(C)ncc1C(=O)O[C@H](C)C#CC[NH+](CC)CC ZINC000095429447 402033293 /nfs/dbraw/zinc/03/32/93/402033293.db2.gz HZKCTHRCLKGNDV-CYBMUJFWSA-N 1 0 303.406 2.238 50 30 DEEARO N#Cc1ccc(C[NH+]2CCC(C(=O)Nc3ncccn3)CC2)cc1 ZINC000095952942 402036201 /nfs/dbraw/zinc/03/62/01/402036201.db2.gz KNBOFNPVQWEXDH-UHFFFAOYSA-N 1 0 321.384 2.199 50 30 DEEARO C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)COc1ccc(C#N)cc1 ZINC000069557602 402230510 /nfs/dbraw/zinc/23/05/10/402230510.db2.gz XXHGBSJRMBWCHF-SJORKVTESA-N 1 0 313.401 2.022 50 30 DEEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](C[C@@H](O)c2ccccc2)C1 ZINC000222202565 402306208 /nfs/dbraw/zinc/30/62/08/402306208.db2.gz MBOSVQPSDKLSQV-MAUKXSAKSA-N 1 0 322.412 2.421 50 30 DEEARO N#Cc1ccc(N2CCC[C@H]([NH2+]C[C@H]3CCC=CO3)C2=O)cc1 ZINC000275814583 403125682 /nfs/dbraw/zinc/12/56/82/403125682.db2.gz YDJDUDNQNHEUOZ-SJORKVTESA-N 1 0 311.385 2.336 50 30 DEEARO N#Cc1ccc(N2CC[NH+](CCCCCO)CC2)c(Cl)c1 ZINC000277891270 403267969 /nfs/dbraw/zinc/26/79/69/403267969.db2.gz WBBKAMJLDTWEEO-UHFFFAOYSA-N 1 0 307.825 2.496 50 30 DEEARO CN(C)C(=[NH+]CCCc1nc(-c2ccc(F)cc2)no1)N(C)C ZINC000240786100 225215192 /nfs/dbraw/zinc/21/51/92/225215192.db2.gz IAJNYSOWIANRHE-UHFFFAOYSA-N 1 0 319.384 2.288 50 30 DEEARO C=CCn1cc(C[NH2+]CCc2cn3nc(C)sc3n2)c(C)n1 ZINC000055200255 519280184 /nfs/dbraw/zinc/28/01/84/519280184.db2.gz NLDYUWOIRYXLCB-UHFFFAOYSA-N 1 0 316.434 2.122 50 30 DEEARO C[NH+]=C(NCCc1nccn1C(F)F)NCc1ccc(C)cc1 ZINC000073606819 634210998 /nfs/dbraw/zinc/21/09/98/634210998.db2.gz FPQNRCWHXCSFSF-UHFFFAOYSA-N 1 0 321.375 2.494 50 30 DEEARO C/C=C/CCNC(=[NH+]C)N1CCC(OC[C@@H]2CCCO2)CC1 ZINC000088983260 684019263 /nfs/dbraw/zinc/01/92/63/684019263.db2.gz RBKPRFULUVGXGE-CWDCEQMOSA-N 1 0 309.454 2.188 50 30 DEEARO [NH2+]=C(NCc1cc(Br)ccc1F)N1CCCC1 ZINC000097001096 684054639 /nfs/dbraw/zinc/05/46/39/684054639.db2.gz JDPODMDPVCNDBS-UHFFFAOYSA-N 1 0 300.175 2.499 50 30 DEEARO CCN1CCCC[C@H]1C[NH2+]Cc1ccc(C#CCCO)cc1 ZINC000952981751 792858363 /nfs/dbraw/zinc/85/83/63/792858363.db2.gz KFZSQCHHCLVARH-IBGZPJMESA-N 1 0 300.446 2.385 50 30 DEEARO CCOc1cc2c(cc1CNC(NC1CC1)=[NH+]C)O[C@@H](C)C2 ZINC000097001093 185396287 /nfs/dbraw/zinc/39/62/87/185396287.db2.gz RAOLEECLWWBMFM-NSHDSACASA-N 1 0 303.406 2.236 50 30 DEEARO CCO[C@@H]1C[C@@H](NC(NCc2nc(C)no2)=[NH+]C)C1(CC)CC ZINC000095437059 185365156 /nfs/dbraw/zinc/36/51/56/185365156.db2.gz MILCQHDEYMBQOC-CHWSQXEVSA-N 1 0 323.441 2.027 50 30 DEEARO CC[NH+]=C(NCC(=O)OC(C)(C)C)N[C@@H]1CC[C@@H](SC)C1 ZINC000085415454 539399917 /nfs/dbraw/zinc/39/99/17/539399917.db2.gz XJMWKXWRCGFUOV-VXGBXAGGSA-N 1 0 315.483 2.167 50 30 DEEARO Cc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1 ZINC000004811454 181155583 /nfs/dbraw/zinc/15/55/83/181155583.db2.gz XEBVKYNYEQLCJM-UHFFFAOYSA-N 1 0 319.388 2.370 50 30 DEEARO COCCC[NH+]=C(NCc1ccco1)NCc1ccccc1O ZINC000076091068 355125213 /nfs/dbraw/zinc/12/52/13/355125213.db2.gz HNUADEWYBWXHBM-UHFFFAOYSA-N 1 0 317.389 2.257 50 30 DEEARO C[NH+]=C(NCc1cccc(C(=O)OC(C)(C)C)c1)NC1CC1 ZINC000195550230 356256132 /nfs/dbraw/zinc/25/61/32/356256132.db2.gz RDSHLCJSUIGNPL-UHFFFAOYSA-N 1 0 303.406 2.469 50 30 DEEARO C[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO ZINC000006546332 401731768 /nfs/dbraw/zinc/73/17/68/401731768.db2.gz FMTVDAVEMJPYGR-IBGZPJMESA-N 1 0 301.430 2.382 50 30 DEEARO C#CCOc1ccccc1[C@H]1NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000007127750 401736860 /nfs/dbraw/zinc/73/68/60/401736860.db2.gz UCYFOZBSADEGSE-INIZCTEOSA-N 1 0 317.352 2.145 50 30 DEEARO N#Cc1ccc(OCC[N@@H+]2CCCC[C@H]2Cn2cncn2)cc1 ZINC000071876132 401690477 /nfs/dbraw/zinc/69/04/77/401690477.db2.gz DOEBFUFDYKBMGN-INIZCTEOSA-N 1 0 311.389 2.083 50 30 DEEARO C=C(C)C[N@@H+](C)C[C@@]1(O)CCCN(Cc2cccc(C)c2)C1=O ZINC000012055094 401778990 /nfs/dbraw/zinc/77/89/90/401778990.db2.gz HSMLLRRBRCNCCC-IBGZPJMESA-N 1 0 316.445 2.356 50 30 DEEARO C=C(C)C[N@@H+](C)C[C@@]1(O)CCCN(Cc2ccc(F)cc2)C1=O ZINC000012210206 401781655 /nfs/dbraw/zinc/78/16/55/401781655.db2.gz ZSMMQNDDJHZUHO-SFHVURJKSA-N 1 0 320.408 2.187 50 30 DEEARO C#CC[N@@H+]1C[C@H](C)[C@@](O)(P(=O)(OCC)OCC)C[C@@H]1C ZINC000020677074 401824331 /nfs/dbraw/zinc/82/43/31/401824331.db2.gz YQHKTBCGKFOUQO-IHRRRGAJSA-N 1 0 303.339 2.305 50 30 DEEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CC)C2 ZINC000014745246 401813529 /nfs/dbraw/zinc/81/35/29/401813529.db2.gz ZKESYRIFFVVNSF-AWEZNQCLSA-N 1 0 316.449 2.162 50 30 DEEARO N/C(=N/O)c1ccccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000042783823 401935140 /nfs/dbraw/zinc/93/51/40/401935140.db2.gz NYQXMIAVTHQJOX-UHFFFAOYSA-N 1 0 310.401 2.103 50 30 DEEARO N#Cc1ccc(OCCC[N@@H+](CC(N)=O)C2CCCC2)cc1 ZINC000052826689 402047535 /nfs/dbraw/zinc/04/75/35/402047535.db2.gz ZLDLKXMJXZAXDY-UHFFFAOYSA-N 1 0 301.390 2.057 50 30 DEEARO C#CC[NH+]1CCC(C(=O)NC[C@@H](C)Oc2ccccc2C)CC1 ZINC000096426070 402083556 /nfs/dbraw/zinc/08/35/56/402083556.db2.gz NXYCVSBUBJXKBO-MRXNPFEDSA-N 1 0 314.429 2.224 50 30 DEEARO C=CC[N@@H+](Cc1ccccn1)C[C@H]1[C@@H]2CN(C(=O)C3CC3)C[C@H]12 ZINC000102677315 402170380 /nfs/dbraw/zinc/17/03/80/402170380.db2.gz HEFFSQNLZSMTDW-NNZMDNLPSA-N 1 0 311.429 2.184 50 30 DEEARO C[C@H]([C@H](C)[NH2+]CCC(=O)Nc1sccc1C#N)n1cccn1 ZINC000069659096 402237121 /nfs/dbraw/zinc/23/71/21/402237121.db2.gz IXSLVRIXGMCLLW-NWDGAFQWSA-N 1 0 317.418 2.384 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245326572 402453400 /nfs/dbraw/zinc/45/34/00/402453400.db2.gz GDSNVLBXOJGIFI-QZTJIDSGSA-N 1 0 323.408 2.370 50 30 DEEARO CO[C@@H](C)CNC(=[NH2+])NCc1ccc(OC(F)(F)F)cc1 ZINC000189390545 402536352 /nfs/dbraw/zinc/53/63/52/402536352.db2.gz JWUBCOTWXHQBQR-VIFPVBQESA-N 1 0 305.300 2.024 50 30 DEEARO N#Cc1c[nH]c(C(=O)NC[C@@H]2CC[N@H+](CCc3ccccc3)C2)c1 ZINC000175566431 402817761 /nfs/dbraw/zinc/81/77/61/402817761.db2.gz OBVCRGWHDOOABP-INIZCTEOSA-N 1 0 322.412 2.181 50 30 DEEARO CC[NH+]=C(NCCOCC(F)(F)F)NCc1cccs1 ZINC000073655759 635160773 /nfs/dbraw/zinc/16/07/73/635160773.db2.gz MSDHCPUONQDGQW-UHFFFAOYSA-N 1 0 309.357 2.382 50 30 DEEARO C=CCc1cc(C[NH2+]CCN2CCC[C@@H](CO)C2)ccc1OC ZINC000952961348 792806114 /nfs/dbraw/zinc/80/61/14/792806114.db2.gz HVXPJQAZQYKJSR-QGZVFWFLSA-N 1 0 318.461 2.218 50 30 DEEARO CCCCCCC[NH+]1CCN(C(=O)CCc2cn[nH]c2)CC1 ZINC000952985252 792865001 /nfs/dbraw/zinc/86/50/01/792865001.db2.gz ACOKIXZXSCBIQR-UHFFFAOYSA-N 1 0 306.454 2.457 50 30 DEEARO CCOc1cc2c(cc1CNC(NC1CC1)=[NH+]C)O[C@H](C)C2 ZINC000097001092 185396288 /nfs/dbraw/zinc/39/62/88/185396288.db2.gz RAOLEECLWWBMFM-LLVKDONJSA-N 1 0 303.406 2.236 50 30 DEEARO C=CCc1cc(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)ccc1O ZINC000071759082 191025753 /nfs/dbraw/zinc/02/57/53/191025753.db2.gz VBJYZJNVJKKSDJ-CYBMUJFWSA-N 1 0 320.396 2.453 50 30 DEEARO CCC(=O)N1CC[C@H]([NH2+]Cc2ccc(OC)c(C#N)c2)[C@H](C)C1 ZINC000078897638 355284292 /nfs/dbraw/zinc/28/42/92/355284292.db2.gz TUZUMJCYPOFNKX-CJNGLKHVSA-N 1 0 315.417 2.303 50 30 DEEARO [NH2+]=C1NC(Nc2cccc(Cl)c2)=N[C@H](c2ccc(O)cc2)N1 ZINC000096027065 355698017 /nfs/dbraw/zinc/69/80/17/355698017.db2.gz IZBZWHSPRRQSPI-CYBMUJFWSA-N 1 0 315.764 2.449 50 30 DEEARO C[NH+](C)CCNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N ZINC000005215427 181217761 /nfs/dbraw/zinc/21/77/61/181217761.db2.gz NKZLAQWDDJJDTC-UHFFFAOYSA-N 1 0 301.306 2.095 50 30 DEEARO N#Cc1ccc(N2CC[C@@H](OCC[NH+]3CCCCC3)C2)nc1 ZINC000096483076 283165712 /nfs/dbraw/zinc/16/57/12/283165712.db2.gz GXQYSPYYBGHQFY-MRXNPFEDSA-N 1 0 300.406 2.034 50 30 DEEARO Cc1[nH]c(C[NH+]2CCC3(CCC(=O)N(C)C3)CC2)cc1C#N ZINC000584894131 357328163 /nfs/dbraw/zinc/32/81/63/357328163.db2.gz WJUOJTOUBZPQPA-UHFFFAOYSA-N 1 0 300.406 2.029 50 30 DEEARO Cc1cc(C#N)c(NCCC[N@@H+]2CCCC[C@@H]2CO)nc1C ZINC000670454403 540936317 /nfs/dbraw/zinc/93/63/17/540936317.db2.gz SZOGHGRKDYQQFN-MRXNPFEDSA-N 1 0 302.422 2.219 50 30 DEEARO NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 ZINC000017206447 182080255 /nfs/dbraw/zinc/08/02/55/182080255.db2.gz OUSQBRVIFQKRBA-UHFFFAOYSA-O 1 0 311.192 2.181 50 30 DEEARO N#Cc1cccnc1N1CCC[N@@H+](C[C@@H](O)c2ccccc2)CC1 ZINC000065475132 184352135 /nfs/dbraw/zinc/35/21/35/184352135.db2.gz XGYUFIHPTFUHTM-GOSISDBHSA-N 1 0 322.412 2.199 50 30 DEEARO N#Cc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1 ZINC000003137004 401722040 /nfs/dbraw/zinc/72/20/40/401722040.db2.gz RXLUANWPUQEGTJ-UHFFFAOYSA-N 1 0 302.151 2.491 50 30 DEEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2 ZINC000004312170 401726289 /nfs/dbraw/zinc/72/62/89/401726289.db2.gz ZJMONDWELKSROR-BRWVUGGUSA-N 1 0 309.474 2.136 50 30 DEEARO CN(C)c1ccc(/C=[NH+]/N2CCN(c3ccccn3)CC2)cc1 ZINC000005809929 401730840 /nfs/dbraw/zinc/73/08/40/401730840.db2.gz IQDQGFAOGRFRBO-HMMYKYKNSA-N 1 0 309.417 2.304 50 30 DEEARO C=CCNC(NCCc1cc(F)cc2c1OCOC2)=[NH+]C1CC1 ZINC000072271919 401705452 /nfs/dbraw/zinc/70/54/52/401705452.db2.gz DIVZNOQWEKXPOT-UHFFFAOYSA-N 1 0 319.380 2.118 50 30 DEEARO C[C@@H]1CCCC[C@@H]1OCCNC(=[NH2+])NCCc1ccccn1 ZINC000072272486 401705666 /nfs/dbraw/zinc/70/56/66/401705666.db2.gz SQHYQJQLOMZPAA-ZBFHGGJFSA-N 1 0 304.438 2.124 50 30 DEEARO C[C@@H]1CCCC[C@H]1OCCNC(=[NH2+])NCCc1ccccn1 ZINC000072272488 401705709 /nfs/dbraw/zinc/70/57/09/401705709.db2.gz SQHYQJQLOMZPAA-GDBMZVCRSA-N 1 0 304.438 2.124 50 30 DEEARO NC(=NOC[C@@H]1CCOC1)c1ccccc1C[NH+]1CCCCC1 ZINC000072296234 401707701 /nfs/dbraw/zinc/70/77/01/401707701.db2.gz RPMSEHBLWFABTN-OAHLLOKOSA-N 1 0 317.433 2.346 50 30 DEEARO N#Cc1c(F)cccc1N1CCC[C@H]1C[N@H+]1CCC[C@@H]1CO ZINC000072313864 401709238 /nfs/dbraw/zinc/70/92/38/401709238.db2.gz NVZQWRFWUMFZLV-UONOGXRCSA-N 1 0 303.381 2.123 50 30 DEEARO COc1cccc(CNC(NC[C@H]2CCCO2)=[NH+]C2CC2)c1 ZINC000072725531 401712251 /nfs/dbraw/zinc/71/22/51/401712251.db2.gz VMQSNOXSTPIZTR-MRXNPFEDSA-N 1 0 303.406 2.072 50 30 DEEARO [NH2+]=C(Nc1ccccc1)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000013209168 401797464 /nfs/dbraw/zinc/79/74/64/401797464.db2.gz QTRZDRHAVHIINW-UHFFFAOYSA-N 1 0 305.341 2.495 50 30 DEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(F)cc2F)n1 ZINC000018190634 401821535 /nfs/dbraw/zinc/82/15/35/401821535.db2.gz XYDGUJRZYALOKJ-UHFFFAOYSA-N 1 0 307.304 2.059 50 30 DEEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2cccc(C)c2)C1=O ZINC000095532302 402034061 /nfs/dbraw/zinc/03/40/61/402034061.db2.gz QAYBFLGNNYPCHJ-ZDUSSCGKSA-N 1 0 319.430 2.346 50 30 DEEARO C=C(C)COc1cccc(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)c1 ZINC000055269898 402079099 /nfs/dbraw/zinc/07/90/99/402079099.db2.gz IRYRROKRLKSFAE-OALUTQOASA-N 1 0 316.445 2.282 50 30 DEEARO C=CCn1cc(C[NH2+]C[C@H](O)COC2CCCCC2)c(C)n1 ZINC000055343183 402080448 /nfs/dbraw/zinc/08/04/48/402080448.db2.gz NMUHMOILBIKXLP-INIZCTEOSA-N 1 0 307.438 2.177 50 30 DEEARO Cc1cc(C)c(C#N)c(N2CCC[C@@H](C[NH+]3CCOCC3)C2)n1 ZINC000096429492 402085413 /nfs/dbraw/zinc/08/54/13/402085413.db2.gz VAVJZOUJABTUKB-INIZCTEOSA-N 1 0 314.433 2.119 50 30 DEEARO N#Cc1cccc(-c2nnc(C[N@H+]3CCC[C@@H]3CCCO)o2)c1 ZINC000096441400 402087600 /nfs/dbraw/zinc/08/76/00/402087600.db2.gz SAYXJNYEUMKMTG-OAHLLOKOSA-N 1 0 312.373 2.345 50 30 DEEARO C[NH+]=C(NCCOc1ccc(Cl)cn1)NCc1ccco1 ZINC000097227967 402118431 /nfs/dbraw/zinc/11/84/31/402118431.db2.gz VNTYGFZKZYHWTB-UHFFFAOYSA-N 1 0 308.769 2.072 50 30 DEEARO CC(C)(C)[C@H](O)C[NH+]1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000069630529 402235868 /nfs/dbraw/zinc/23/58/68/402235868.db2.gz ABENXZOJOBDMGJ-QGZVFWFLSA-N 1 0 301.434 2.083 50 30 DEEARO N#Cc1ccc(OCCC[N@@H+]2CCC[C@@H]2Cn2cncn2)cc1 ZINC000069665171 402237861 /nfs/dbraw/zinc/23/78/61/402237861.db2.gz IREHRERUCKTGMH-MRXNPFEDSA-N 1 0 311.389 2.083 50 30 DEEARO Cc1cc(NCc2ccccc2)nc(N2CC[NH2+]CC2)c1C#N ZINC000071279805 402272075 /nfs/dbraw/zinc/27/20/75/402272075.db2.gz LNRRZMCWBPNJEY-UHFFFAOYSA-N 1 0 307.401 2.283 50 30 DEEARO [NH2+]=C(NCCCOCCOCc1ccccc1)NC1CCCC1 ZINC000272470239 402941228 /nfs/dbraw/zinc/94/12/28/402941228.db2.gz ZDJVFHKUAFKGMY-UHFFFAOYSA-N 1 0 319.449 2.457 50 30 DEEARO COc1ccc([C@@H]2CN(c3cccc(C#N)n3)C[C@H]2[NH+](C)C)cc1 ZINC000091417070 274116880 /nfs/dbraw/zinc/11/68/80/274116880.db2.gz FKDRMWPGEXMRTL-ZWKOTPCHSA-N 1 0 322.412 2.496 50 30 DEEARO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1cc(OC)cc(OC)c1 ZINC000036095047 518724424 /nfs/dbraw/zinc/72/44/24/518724424.db2.gz IGHOFEYMFKMZOG-INIZCTEOSA-N 1 0 323.433 2.479 50 30 DEEARO COc1ccc(CC(=O)ONC(=[NH2+])c2ccc(OC)cc2)cc1 ZINC000018173006 523912757 /nfs/dbraw/zinc/91/27/57/523912757.db2.gz WETQAEFHCNNQJQ-UHFFFAOYSA-N 1 0 314.341 2.320 50 30 DEEARO CC(C)n1cc(C#N)c(NC(=O)N2C[C@@H]3CCC[N@@H+]3C[C@H]2C)n1 ZINC000241897378 528547695 /nfs/dbraw/zinc/54/76/95/528547695.db2.gz TYFWFOQHCYAQQP-OCCSQVGLSA-N 1 0 316.409 2.036 50 30 DEEARO CCCOc1ccc(CNC(NC)=[NH+]C)c(OC(F)F)c1 ZINC000195539472 528660672 /nfs/dbraw/zinc/66/06/72/528660672.db2.gz QXEJZYSRRVAHQI-UHFFFAOYSA-N 1 0 301.337 2.372 50 30 DEEARO C=CCNC(NCc1ccccc1F)=[NH+]CCCOCCOC ZINC000075611885 683937460 /nfs/dbraw/zinc/93/74/60/683937460.db2.gz DPKVUXFTZABAET-UHFFFAOYSA-N 1 0 323.412 2.100 50 30 DEEARO C=CCNC(NCc1ccc(C)cc1O[C@@H]1CCOC1)=[NH+]CC ZINC000097021957 684054618 /nfs/dbraw/zinc/05/46/18/684054618.db2.gz BACPAQLKIKPGED-MRXNPFEDSA-N 1 0 317.433 2.404 50 30 DEEARO CC[N@H+]1[C@H](C)CN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)C[C@@H]1C ZINC000585126956 790319416 /nfs/dbraw/zinc/31/94/16/790319416.db2.gz MCMODFHYPACJDM-RVKKMQEKSA-N 1 0 324.428 2.182 50 30 DEEARO COCCC1([NH+](C)C)CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000581804863 784784627 /nfs/dbraw/zinc/78/46/27/784784627.db2.gz KTIGGOVKTVUAJS-UHFFFAOYSA-N 1 0 315.417 2.131 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC[C@@H]3C[N@H+](C)CC[C@@H]32)N=N1 ZINC000952879694 792793580 /nfs/dbraw/zinc/79/35/80/792793580.db2.gz ABJPAUZTSRKYTA-CABCVRRESA-N 1 0 302.422 2.285 50 30 DEEARO C=CCN1CC[N@H+](Cc2cccc(Cn3cccn3)c2)CCC1=O ZINC001506398630 1061941403 /nfs/dbraw/zinc/94/14/03/1061941403.db2.gz VAGBLKXXEYCATH-UHFFFAOYSA-N 1 0 324.428 2.152 50 30 DEEARO CC(C)N1CC[C@H]([NH2+][C@@H](C)c2ccc(OCC#N)cc2)C1=O ZINC000095406474 185355888 /nfs/dbraw/zinc/35/58/88/185355888.db2.gz AOGKSPGLWQIGSB-BBRMVZONSA-N 1 0 301.390 2.249 50 30 DEEARO C=CCn1ncc(C[NH+]2CCC3(CC(=O)N(CC)C3)CC2)c1C ZINC000072426948 191161103 /nfs/dbraw/zinc/16/11/03/191161103.db2.gz JSYQERNXSRRLPP-UHFFFAOYSA-N 1 0 316.449 2.212 50 30 DEEARO C[N@H+](CCCC#N)[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1 ZINC000071870761 354898123 /nfs/dbraw/zinc/89/81/23/354898123.db2.gz VPQBMGAJCHLSEB-CQSZACIVSA-N 1 0 303.410 2.147 50 30 DEEARO O=C(NCC#CC[NH+]1CCCC1)c1ccc(Br)cc1 ZINC000075164597 191437672 /nfs/dbraw/zinc/43/76/72/191437672.db2.gz SMIVHKLQOCZGBR-UHFFFAOYSA-N 1 0 321.218 2.278 50 30 DEEARO N#Cc1ccc(C[N@@H+]2CCCC[C@@H]2CN2CCOCC2)c(F)c1 ZINC000109820316 194289609 /nfs/dbraw/zinc/28/96/09/194289609.db2.gz KAUPWAHZNKPHHG-QGZVFWFLSA-N 1 0 317.408 2.384 50 30 DEEARO N#Cc1cccc(C[NH+]2CCC(c3ccnn3CCO)CC2)c1 ZINC000058328776 184105670 /nfs/dbraw/zinc/10/56/70/184105670.db2.gz JKAHYKJEEMEXHW-UHFFFAOYSA-N 1 0 310.401 2.127 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N(C)[C@H](C)c2cccnc2)CC1 ZINC000071882570 401691771 /nfs/dbraw/zinc/69/17/71/401691771.db2.gz HXADZJUFZHKTBB-CQSZACIVSA-N 1 0 302.422 2.434 50 30 DEEARO COCCCN(Cc1ccccc1C#N)C1CC[NH+](C)CC1 ZINC000072161010 401703237 /nfs/dbraw/zinc/70/32/37/401703237.db2.gz ODWLUUSPUTUGBJ-UHFFFAOYSA-N 1 0 301.434 2.491 50 30 DEEARO COc1cc(C#N)ccc1OC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000095974885 402039706 /nfs/dbraw/zinc/03/97/06/402039706.db2.gz YWFMPDFSCUJUCV-HNNXBMFYSA-N 1 0 304.390 2.038 50 30 DEEARO C=CCn1cc(C[N@H+](C)C[C@H]2CC(=O)N(C(C)(C)C)C2)c(C)n1 ZINC000055182466 402077005 /nfs/dbraw/zinc/07/70/05/402077005.db2.gz QYTHTXFCYNVWFM-OAHLLOKOSA-N 1 0 318.465 2.456 50 30 DEEARO CCNC(NCCCNc1ccc(C(F)(F)F)cn1)=[NH+]CC ZINC000058157868 402099032 /nfs/dbraw/zinc/09/90/32/402099032.db2.gz RRVPYBLPAGSKIN-UHFFFAOYSA-N 1 0 317.359 2.477 50 30 DEEARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)NCc1ccc(C#N)cc1F ZINC000069700357 402239367 /nfs/dbraw/zinc/23/93/67/402239367.db2.gz RZPNNFZLVJLIMM-CYBMUJFWSA-N 1 0 318.396 2.371 50 30 DEEARO CCN1CC[NH+](C[C@@H](C)CNc2ccc(F)cc2C#N)CC1 ZINC000189447241 402537316 /nfs/dbraw/zinc/53/73/16/402537316.db2.gz ZZHNPOWAGDUXKK-AWEZNQCLSA-N 1 0 304.413 2.383 50 30 DEEARO N#Cc1ccc(N2CCC[C@@H]([NH2+]C[C@H]3CCC=CO3)C2=O)cc1 ZINC000275814579 403125474 /nfs/dbraw/zinc/12/54/74/403125474.db2.gz YDJDUDNQNHEUOZ-IAGOWNOFSA-N 1 0 311.385 2.336 50 30 DEEARO Cc1ccccc1NC(=O)C[n+]1ccc(-c2cccs2)nc1 ZINC000409415849 227253564 /nfs/dbraw/zinc/25/35/64/227253564.db2.gz VRZBPXWRHSUOLW-NXVVXOECSA-O 1 0 310.402 2.457 50 30 DEEARO CCNC(NCC1CCN(Cc2csc(C)n2)CC1)=[NH+]CC ZINC000111994628 424852122 /nfs/dbraw/zinc/85/21/22/424852122.db2.gz LSRKBCWMDZGEON-UHFFFAOYSA-N 1 0 323.510 2.239 50 30 DEEARO COC[C@](C)(CC(=O)OC)[NH2+]CC#Cc1ccc(Cl)cc1 ZINC000084636876 274052299 /nfs/dbraw/zinc/05/22/99/274052299.db2.gz UIHAHRPENDGJOD-INIZCTEOSA-N 1 0 309.793 2.249 50 30 DEEARO C#CCN(CC(=O)N(C)C(C)(C)C#N)Cc1ccc(F)cc1 ZINC000065522819 518255391 /nfs/dbraw/zinc/25/53/91/518255391.db2.gz PXXMHIJRAXHCTO-UHFFFAOYSA-N 1 0 301.365 2.021 50 30 DEEARO CC(C)OCC[NH+]1CCC(NC(=O)C2(C#N)CCCC2)CC1 ZINC000081996751 519765420 /nfs/dbraw/zinc/76/54/20/519765420.db2.gz KCBPWCFLJGPWIF-UHFFFAOYSA-N 1 0 307.438 2.076 50 30 DEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cccc(OC)c2)cc1 ZINC000085408654 523865444 /nfs/dbraw/zinc/86/54/44/523865444.db2.gz MGDWCNKZAMUTJK-UHFFFAOYSA-N 1 0 314.341 2.376 50 30 DEEARO C=CCNC(NCc1ccc(C)cc1O[C@H]1CCOC1)=[NH+]CC ZINC000097021959 641615735 /nfs/dbraw/zinc/61/57/35/641615735.db2.gz BACPAQLKIKPGED-INIZCTEOSA-N 1 0 317.433 2.404 50 30 DEEARO C#CCOc1ccc(C[NH2+][C@]2(CO)CCOc3ccccc32)cc1 ZINC000225649514 186286698 /nfs/dbraw/zinc/28/66/98/186286698.db2.gz OXJQDNMPFBAYAJ-FQEVSTJZSA-N 1 0 323.392 2.459 50 30 DEEARO CCOC(=O)C[n+]1c(N)n(Cc2ccccc2)c2ccccc21 ZINC000004035608 181065016 /nfs/dbraw/zinc/06/50/16/181065016.db2.gz TVFOZDWYHZQBMT-UHFFFAOYSA-O 1 0 310.377 2.122 50 30 DEEARO C=CCOc1ccc(C[NH2+]CCCN2CCOCC2)cc1OC ZINC000005019146 181191832 /nfs/dbraw/zinc/19/18/32/181191832.db2.gz LJWSSCIDQMATJM-UHFFFAOYSA-N 1 0 320.433 2.072 50 30 DEEARO [NH2+]=C(NC[C@H](c1cccnc1)N1CCCC1)N1CCCCC1 ZINC000170680595 355992381 /nfs/dbraw/zinc/99/23/81/355992381.db2.gz DTXIHQRXTZNJPD-MRXNPFEDSA-N 1 0 301.438 2.019 50 30 DEEARO CCc1cnc(CN(C)[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 ZINC000229830161 356282337 /nfs/dbraw/zinc/28/23/37/356282337.db2.gz AFIDDIIXDNHACZ-HUUCEWRRSA-N 1 0 315.421 2.187 50 30 DEEARO N#C[C@@H]1CCC[C@H]([NH2+]CCNC(=O)Cc2cccc(F)c2)C1 ZINC000252508239 356334672 /nfs/dbraw/zinc/33/46/72/356334672.db2.gz XHTKNMIRCJXFES-ZBFHGGJFSA-N 1 0 303.381 2.156 50 30 DEEARO CC(C)[C@@H]1C[N@H+](Cc2ccccc2C#N)C[C@H]1NC(=O)N(C)C ZINC000091452080 193058913 /nfs/dbraw/zinc/05/89/13/193058913.db2.gz IXNOONHNPWDERO-DLBZAZTESA-N 1 0 314.433 2.286 50 30 DEEARO C[C@H]([NH2+][C@@H]1CCCC[C@@H]1NS(C)(=O)=O)c1ccc(C#N)cc1 ZINC000170616793 299367359 /nfs/dbraw/zinc/36/73/59/299367359.db2.gz VMXVKEUVFFFOEW-MAZHCROVSA-N 1 0 321.446 2.069 50 30 DEEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Cl)c(Cl)c2)n1 ZINC000018179222 182096844 /nfs/dbraw/zinc/09/68/44/182096844.db2.gz TUHADVIMLWNXDO-UHFFFAOYSA-N 1 0 312.160 2.443 50 30 DEEARO C[C@H](C1CC1)[N@H+](C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 ZINC000058179284 184084920 /nfs/dbraw/zinc/08/49/20/184084920.db2.gz OLCBMDIFVRWNDV-CYBMUJFWSA-N 1 0 323.400 2.413 50 30 DEEARO Cc1ccccc1OCc1nc(C#N)c(NCC[NH+](C)C)o1 ZINC000000108760 401688181 /nfs/dbraw/zinc/68/81/81/401688181.db2.gz QZBRBMXRCJEFTJ-UHFFFAOYSA-N 1 0 300.362 2.407 50 30 DEEARO CCOC(=O)C[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2 ZINC000001756488 401710650 /nfs/dbraw/zinc/71/06/50/401710650.db2.gz CIUDKPIIMNGTPO-JZLYGMAVSA-N 1 0 308.423 2.351 50 30 DEEARO N#Cc1ccc(C(=O)NCC[N@@H+]2CCc3ccccc3C2)cc1 ZINC000031338036 401870768 /nfs/dbraw/zinc/87/07/68/401870768.db2.gz UANLQOAYTWDPAK-UHFFFAOYSA-N 1 0 305.381 2.346 50 30 DEEARO N#Cc1cc(Cl)ccc1N1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000078404373 401850391 /nfs/dbraw/zinc/85/03/91/401850391.db2.gz AFRNMOCOPCBUFG-CYBMUJFWSA-N 1 0 305.809 2.370 50 30 DEEARO N#Cc1ccc(C[NH2+]C[C@@H](O)COc2ccc(F)cc2)cc1 ZINC000048367642 401998897 /nfs/dbraw/zinc/99/88/97/401998897.db2.gz MMHPWLKNVMBTAS-MRXNPFEDSA-N 1 0 300.333 2.227 50 30 DEEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC2(CCOCC2)CC1 ZINC000095366170 402028561 /nfs/dbraw/zinc/02/85/61/402028561.db2.gz BNNHQOFATJAUBL-UHFFFAOYSA-N 1 0 302.422 2.493 50 30 DEEARO CCO[C@H]1C[C@H]([N@H+](C)CC(=O)N(C)CCC#N)C12CCCC2 ZINC000096419744 402082133 /nfs/dbraw/zinc/08/21/33/402082133.db2.gz METGOMVMJZDURX-GJZGRUSLSA-N 1 0 307.438 2.028 50 30 DEEARO N#Cc1cccc(CNC(=O)N2CCC[C@H]2C[NH+]2CCCC2)c1 ZINC000071857245 402288614 /nfs/dbraw/zinc/28/86/14/402288614.db2.gz LZUIYPRELRMJIQ-KRWDZBQOSA-N 1 0 312.417 2.328 50 30 DEEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](C[C@@H](O)c3ccccc3)C2)nc1 ZINC000222200658 402306126 /nfs/dbraw/zinc/30/61/26/402306126.db2.gz HQNVHOBNPJHOBD-FUHWJXTLSA-N 1 0 322.412 2.421 50 30 DEEARO CN(C)C(=[NH+]Cc1ccc(OCC(F)(F)F)nc1)N(C)C ZINC000253419622 402665357 /nfs/dbraw/zinc/66/53/57/402665357.db2.gz QBCSUPWOUSCVBA-UHFFFAOYSA-N 1 0 304.316 2.002 50 30 DEEARO CN(C)C=[NH+]c1ccc(S(=O)(=O)N(C)c2nccs2)cc1 ZINC000254759775 402671944 /nfs/dbraw/zinc/67/19/44/402671944.db2.gz YQMUNYGYFTVTIM-UHFFFAOYSA-N 1 0 324.431 2.190 50 30 DEEARO CO[C@](C)(C(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1)C1CC1 ZINC000329672923 404417743 /nfs/dbraw/zinc/41/77/43/404417743.db2.gz SRBICTGQRQUDRJ-GUYCJALGSA-N 1 0 310.438 2.259 50 30 DEEARO N#CCCNC(=O)C[NH+]1CCC(c2cc3ccccc3[nH]2)CC1 ZINC000058179781 526460942 /nfs/dbraw/zinc/46/09/42/526460942.db2.gz MMXJYGWHVLFCKN-UHFFFAOYSA-N 1 0 310.401 2.377 50 30 DEEARO N#Cc1cccc(N2CC[NH+](CCOc3ccccc3)CC2)n1 ZINC000339217242 526715119 /nfs/dbraw/zinc/71/51/19/526715119.db2.gz QANXBJOUHJGMID-UHFFFAOYSA-N 1 0 308.385 2.154 50 30 DEEARO CC[N@H+]1[C@H](C)CN(C(=O)[C@H](C#N)Cc2ccc(C#N)cc2)C[C@@H]1C ZINC000585126955 790320249 /nfs/dbraw/zinc/32/02/49/790320249.db2.gz MCMODFHYPACJDM-DAYGRLMNSA-N 1 0 324.428 2.182 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC3(C2)CC[NH+](C)CC3)N=N1 ZINC000952879704 792793434 /nfs/dbraw/zinc/79/34/34/792793434.db2.gz GMYUPRRULQEHDU-UHFFFAOYSA-N 1 0 302.422 2.286 50 30 DEEARO N#Cc1ccc(NC[C@@H]2CCCC[C@@H]2[NH+]2CCOCC2)nc1 ZINC000952993854 792856075 /nfs/dbraw/zinc/85/60/75/792856075.db2.gz KZOYFEDXULOQNG-HOTGVXAUSA-N 1 0 300.406 2.256 50 30 DEEARO CC[NH+]=C(NCCc1nc(C)no1)N(C)Cc1cccs1 ZINC000095959582 1088881428 /nfs/dbraw/zinc/88/14/28/1088881428.db2.gz QPFSCRQWMVQPMD-UHFFFAOYSA-N 1 0 307.423 2.080 50 30 DEEARO C[NH+]=C(NCc1ccc(C)cc1OC[C@@H]1CCCO1)N(C)C ZINC000097229918 1089516947 /nfs/dbraw/zinc/51/69/47/1089516947.db2.gz UKXUVOZANGTDAQ-HNNXBMFYSA-N 1 0 305.422 2.190 50 30 DEEARO C[C@H](NC(NCC(=O)N(C)C)=[NH+]C1CCCC1)c1ccccc1 ZINC000095405069 185355594 /nfs/dbraw/zinc/35/55/94/185355594.db2.gz DAZOXFXDFKYOKW-AWEZNQCLSA-N 1 0 316.449 2.314 50 30 DEEARO CCC(CC)[C@@H]1CCN(C(NCc2nncn2CC)=[NH+]C)C1 ZINC000095407166 185356182 /nfs/dbraw/zinc/35/61/82/185356182.db2.gz MSWRJQNTMTUWGZ-CQSZACIVSA-N 1 0 306.458 2.132 50 30 DEEARO CCOCc1ccc(CNC(NCCOC)=[NH+]C2CC2)cc1 ZINC000069699443 190805451 /nfs/dbraw/zinc/80/54/51/190805451.db2.gz CALNPTPMCWPGPD-UHFFFAOYSA-N 1 0 305.422 2.067 50 30 DEEARO Cc1cccc(OCCC(=O)NC2(C#N)CC[NH+](C)CC2)c1C ZINC000071882364 354897879 /nfs/dbraw/zinc/89/78/79/354897879.db2.gz ZDDMVMCLGYUCCL-UHFFFAOYSA-N 1 0 315.417 2.177 50 30 DEEARO C=CCc1cc(C(=O)N2CC[C@@H](C[NH+](C)C)C2)ccc1OC ZINC000584889779 357327088 /nfs/dbraw/zinc/32/70/88/357327088.db2.gz MQWDHAMZCXSPIP-AWEZNQCLSA-N 1 0 302.418 2.447 50 30 DEEARO C[C@H]([NH2+][C@@H]1CCCC[C@H]1NS(C)(=O)=O)c1ccc(C#N)cc1 ZINC000252516638 299371041 /nfs/dbraw/zinc/37/10/41/299371041.db2.gz VMXVKEUVFFFOEW-APHBMKBZSA-N 1 0 321.446 2.069 50 30 DEEARO C[NH+]1CCC(=NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000017056668 182074033 /nfs/dbraw/zinc/07/40/33/182074033.db2.gz VWAYBBWHXVLAHX-UHFFFAOYSA-N 1 0 323.462 2.344 50 30 DEEARO OCC[C@@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1C1CCCC1 ZINC000019220806 182108052 /nfs/dbraw/zinc/10/80/52/182108052.db2.gz XUZRTPJHZJENOI-HXUWFJFHSA-N 1 0 312.457 2.349 50 30 DEEARO N#Cc1ccc(CSCC(=O)N[C@H]2CC[N@@H+](C3CC3)C2)cc1 ZINC000058179469 184085006 /nfs/dbraw/zinc/08/50/06/184085006.db2.gz BPSSVSUBAUYOIS-HNNXBMFYSA-N 1 0 315.442 2.144 50 30 DEEARO Cc1noc(C)c1C[N@@H+]1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000065512244 184357530 /nfs/dbraw/zinc/35/75/30/184357530.db2.gz AHRJAVQYGDOKHQ-HNNXBMFYSA-N 1 0 311.389 2.492 50 30 DEEARO C[C@H](CCn1cccn1)[NH2+]C1CCN(c2ncccc2C#N)CC1 ZINC000065409281 134824057 /nfs/dbraw/zinc/82/40/57/134824057.db2.gz INXCBBSRTXEAQG-OAHLLOKOSA-N 1 0 324.432 2.187 50 30 DEEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000012421466 401785867 /nfs/dbraw/zinc/78/58/67/401785867.db2.gz UPMWKRCNVAHMBF-YJBOKZPZSA-N 1 0 311.466 2.180 50 30 DEEARO COc1cc(C#N)ccc1OCC[N@@H+]1CCC[C@@H]1CCCO ZINC000077655397 401824065 /nfs/dbraw/zinc/82/40/65/401824065.db2.gz CBWQFLXGPQRXSJ-OAHLLOKOSA-N 1 0 304.390 2.183 50 30 DEEARO CNC(N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)=[NH+]C ZINC000095964373 402037933 /nfs/dbraw/zinc/03/79/33/402037933.db2.gz RWSUVZHYOBXBJC-CYBMUJFWSA-N 1 0 314.355 2.075 50 30 DEEARO N#Cc1cc(N2CCN(c3cc[nH+]cc3)CC2)ccc1[N+](=O)[O-] ZINC000097144340 402111605 /nfs/dbraw/zinc/11/16/05/402111605.db2.gz NIEUNAUNCNFRIQ-UHFFFAOYSA-N 1 0 309.329 2.188 50 30 DEEARO N#Cc1ccc(CN2CCC([NH2+][C@@H]3C=C[C@H](CO)C3)CC2)cc1 ZINC000097237708 402119657 /nfs/dbraw/zinc/11/96/57/402119657.db2.gz DVYYCSAYCVFUDL-PKOBYXMFSA-N 1 0 311.429 2.049 50 30 DEEARO OCC#Cc1csc(C[NH+]2CCC(Cn3ccnc3)CC2)c1 ZINC000097711658 402131079 /nfs/dbraw/zinc/13/10/79/402131079.db2.gz WZXNRCMWOLBQCR-UHFFFAOYSA-N 1 0 315.442 2.201 50 30 DEEARO CC(C)c1nc(CN2CCC[N@H+](CCCCC#N)CC2)no1 ZINC000069950733 402252567 /nfs/dbraw/zinc/25/25/67/402252567.db2.gz OZNPSWBYGLCLNO-UHFFFAOYSA-N 1 0 305.426 2.395 50 30 DEEARO CN(C(=O)c1cc(C#N)cn1C)[C@H](C[NH+](C)C)c1ccccc1 ZINC000215328345 402281677 /nfs/dbraw/zinc/28/16/77/402281677.db2.gz CJUJJPBATDSPKD-QGZVFWFLSA-N 1 0 310.401 2.272 50 30 DEEARO Cc1ccc(C#N)c(NC2CC[NH+](C[C@H]3CCOC3)CC2)n1 ZINC000161505240 402389759 /nfs/dbraw/zinc/38/97/59/402389759.db2.gz ZHXZBDWMGQDSIQ-CQSZACIVSA-N 1 0 300.406 2.175 50 30 DEEARO N#Cc1c(F)cccc1N1CCC[C@@H]1C[N@H+]1CCC[C@H]1CO ZINC000252671644 402660406 /nfs/dbraw/zinc/66/04/06/402660406.db2.gz NVZQWRFWUMFZLV-KGLIPLIRSA-N 1 0 303.381 2.123 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CCCO1 ZINC000253373219 402663042 /nfs/dbraw/zinc/66/30/42/402663042.db2.gz ICMKXSJWVSNZGD-ZWKOTPCHSA-N 1 0 305.418 2.231 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CCCO1 ZINC000253373218 402663052 /nfs/dbraw/zinc/66/30/52/402663052.db2.gz ICMKXSJWVSNZGD-QZTJIDSGSA-N 1 0 305.418 2.231 50 30 DEEARO COc1cnc(NC(=O)N2CC[C@H]([NH+]3CCCC3)[C@H]2C)s1 ZINC000329247409 404277760 /nfs/dbraw/zinc/27/77/60/404277760.db2.gz RUBNHQPLDOIPSM-MNOVXSKESA-N 1 0 310.423 2.256 50 30 DEEARO CN(C(=[NH2+])NCCOc1ncc(Cl)cc1Cl)C1CC1 ZINC000225574578 225208267 /nfs/dbraw/zinc/20/82/67/225208267.db2.gz UTZOMNIWDXMJDE-UHFFFAOYSA-N 1 0 303.193 2.176 50 30 DEEARO Cn1cc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)c2cc(F)ccc21 ZINC000072144165 279323367 /nfs/dbraw/zinc/32/33/67/279323367.db2.gz VPMZDKSAPVIJNA-UHFFFAOYSA-N 1 0 321.359 2.479 50 30 DEEARO C#CC[NH+]1CCC(C(=O)NCc2nc(C(C)(C)C)cs2)CC1 ZINC000069892602 518268370 /nfs/dbraw/zinc/26/83/70/518268370.db2.gz NPSKXWWXLQOLCB-UHFFFAOYSA-N 1 0 319.474 2.402 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@H](C)COc2ccc(F)cc2)CC1 ZINC000058290654 518269475 /nfs/dbraw/zinc/26/94/75/518269475.db2.gz LLBWTKBKHMTUDE-CQSZACIVSA-N 1 0 318.392 2.054 50 30 DEEARO C=CCn1cc(C[NH2+]Cc2ccccc2-n2cncn2)c(C)n1 ZINC000055309866 519280191 /nfs/dbraw/zinc/28/01/91/519280191.db2.gz TUVSGESPRCZISF-UHFFFAOYSA-N 1 0 308.389 2.248 50 30 DEEARO C[NH+]=C(NCCc1cn2cccc(C)c2n1)N1CCC[C@H](C)C1 ZINC000086564081 639041536 /nfs/dbraw/zinc/04/15/36/639041536.db2.gz GIXTXIIDDRECJY-AWEZNQCLSA-N 1 0 313.449 2.493 50 30 DEEARO CCNC(=[NH2+])N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000097021795 641615930 /nfs/dbraw/zinc/61/59/30/641615930.db2.gz AFYWPPWOWIWXHG-GFCCVEGCSA-N 1 0 301.312 2.413 50 30 DEEARO CCC[NH+]=C(NCCCOCC)NCCc1csc(C)n1 ZINC000089958995 185271601 /nfs/dbraw/zinc/27/16/01/185271601.db2.gz VVMPOQXVZIGOJZ-UHFFFAOYSA-N 1 0 312.483 2.366 50 30 DEEARO COc1ccc(C[NH2+]C[C@@H]2COC3(CCCC3)O2)cc1C#N ZINC000095459512 185370562 /nfs/dbraw/zinc/37/05/62/185370562.db2.gz KYVZPSOXBGWUNK-OAHLLOKOSA-N 1 0 302.374 2.342 50 30 DEEARO C[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)[C@H]1CCc2ccccc2C1 ZINC000252477129 529837196 /nfs/dbraw/zinc/83/71/96/529837196.db2.gz IRIVYHWEEZUTSY-PKOBYXMFSA-N 1 0 311.429 2.284 50 30 DEEARO Cc1c(C[N@H+]2CCC[C@H](CCC(=O)N(C)C)C2)cc(C#N)n1C ZINC000072170020 191067906 /nfs/dbraw/zinc/06/79/06/191067906.db2.gz AVCJWWJSIPUWIL-OAHLLOKOSA-N 1 0 316.449 2.286 50 30 DEEARO C[NH+]=C(NCc1ncnn1C)N[C@@H](C)c1cccc2ccccc21 ZINC000086652172 355503757 /nfs/dbraw/zinc/50/37/57/355503757.db2.gz PRMHVYHVJLACIJ-ZDUSSCGKSA-N 1 0 322.416 2.395 50 30 DEEARO CC[C@@H](CNC(=[NH2+])N(C)C1CC1)N1CCc2ccccc2C1 ZINC000195559294 356257047 /nfs/dbraw/zinc/25/70/47/356257047.db2.gz SGSWJNJBYATTMT-INIZCTEOSA-N 1 0 300.450 2.232 50 30 DEEARO CC[NH+]1CCN(c2cc(CNc3ccc(C#N)cn3)ccn2)CC1 ZINC000064550387 134815305 /nfs/dbraw/zinc/81/53/05/134815305.db2.gz HIRZKEAESDHLPD-UHFFFAOYSA-N 1 0 322.416 2.102 50 30 DEEARO Cc1ccc(N2CC[C@@H](OCC[NH+]3CCCCC3)C2)nc1C#N ZINC000195576770 292137393 /nfs/dbraw/zinc/13/73/93/292137393.db2.gz VESJYSNCXNSHAY-MRXNPFEDSA-N 1 0 314.433 2.343 50 30 DEEARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2 ZINC000001867620 401711052 /nfs/dbraw/zinc/71/10/52/401711052.db2.gz ZJMONDWELKSROR-IXDOHACOSA-N 1 0 309.474 2.136 50 30 DEEARO C[C@@H]1C[N@@H+](CCCCNC(=O)C#Cc2ccccc2)C[C@H](C)O1 ZINC000085455752 401917023 /nfs/dbraw/zinc/91/70/23/401917023.db2.gz RORMFZFDSSXPDW-CALCHBBNSA-N 1 0 314.429 2.044 50 30 DEEARO C=CCNC(=O)NC(=O)C[NH2+][C@H](C)c1ccc(F)c(Cl)c1 ZINC000095984589 402042750 /nfs/dbraw/zinc/04/27/50/402042750.db2.gz VNAJIZDYMFCAAK-SECBINFHSA-N 1 0 313.760 2.142 50 30 DEEARO C=CCNC(=O)N1CCC(CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000096455556 402091444 /nfs/dbraw/zinc/09/14/44/402091444.db2.gz BLLYGDBDDVCHKA-GASCZTMLSA-N 1 0 309.454 2.093 50 30 DEEARO Cc1ccc(O)c(C[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)n1 ZINC000103345141 402185350 /nfs/dbraw/zinc/18/53/50/402185350.db2.gz RFEGYUJDWUQOSX-UHFFFAOYSA-N 1 0 323.400 2.121 50 30 DEEARO N#Cc1c(F)cccc1N1CCC[C@H]1C[N@H+]1CCC[C@H]1CO ZINC000106924724 402222960 /nfs/dbraw/zinc/22/29/60/402222960.db2.gz NVZQWRFWUMFZLV-KBPBESRZSA-N 1 0 303.381 2.123 50 30 DEEARO COc1cc(Br)ccc1CCCNC(=[NH2+])N(C)C ZINC000170594108 402505741 /nfs/dbraw/zinc/50/57/41/402505741.db2.gz IREDWYPTBKIJBV-UHFFFAOYSA-N 1 0 314.227 2.267 50 30 DEEARO CC(C)[NH2+]C[C@@H](O)CON=C(c1ccccc1)c1ccccn1 ZINC000252598978 402659033 /nfs/dbraw/zinc/65/90/33/402659033.db2.gz DFZVTZBHTMXELY-MRXNPFEDSA-N 1 0 313.401 2.210 50 30 DEEARO C[N@@H+]1CCO[C@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@@H]21 ZINC000127200024 277131013 /nfs/dbraw/zinc/13/10/13/277131013.db2.gz XCGKGLAZVWNBLB-KBPBESRZSA-N 1 0 311.307 2.096 50 30 DEEARO C[N@@H+]1CCO[C@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@H]21 ZINC000230217327 277131457 /nfs/dbraw/zinc/13/14/57/277131457.db2.gz GIXIBSFKMZFZIC-KGLIPLIRSA-N 1 0 311.307 2.096 50 30 DEEARO CC1(C)C(c2ccc(F)cc2)[N+](=O)[C@]2(CCCCC2=O)N1O ZINC000001778592 278183711 /nfs/dbraw/zinc/18/37/11/278183711.db2.gz TYJXZQQAPBGZAW-MRXNPFEDSA-N 1 0 306.337 2.448 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CCCO1 ZINC000036097025 518987796 /nfs/dbraw/zinc/98/77/96/518987796.db2.gz ICMKXSJWVSNZGD-ROUUACIJSA-N 1 0 305.418 2.231 50 30 DEEARO CC[NH+]=C(NCc1ccc(C)cc1O[C@@H]1CCOC1)NC1CC1 ZINC000097021961 684054660 /nfs/dbraw/zinc/05/46/60/684054660.db2.gz ROPSOSCPJNXXJP-MRXNPFEDSA-N 1 0 317.433 2.380 50 30 DEEARO COc1ccc(CCCNC(=[NH2+])N2CCCCC2)cc1OC ZINC000097001338 684054954 /nfs/dbraw/zinc/05/49/54/684054954.db2.gz CGWSFBZDPATKIL-UHFFFAOYSA-N 1 0 305.422 2.437 50 30 DEEARO N#Cc1ccc(C[NH+]2CCC(Cn3cnccc3=O)CC2)cc1 ZINC000585637566 791835562 /nfs/dbraw/zinc/83/55/62/791835562.db2.gz GBQUMKHVTVXEOW-UHFFFAOYSA-N 1 0 308.385 2.027 50 30 DEEARO C#CCCC1(CCC(=O)N[C@H]2CCC[N@@H+]3CCCC[C@H]23)N=N1 ZINC000952881154 792796369 /nfs/dbraw/zinc/79/63/69/792796369.db2.gz LAJWLGLGLACNLF-LSDHHAIUSA-N 1 0 302.422 2.475 50 30 DEEARO CC(C)N1CC[C@@H]([NH2+][C@H](C)c2ccc(OCC#N)cc2)C1=O ZINC000095406477 185355860 /nfs/dbraw/zinc/35/58/60/185355860.db2.gz AOGKSPGLWQIGSB-CZUORRHYSA-N 1 0 301.390 2.249 50 30 DEEARO N#Cc1c[nH]c(C(=O)N[C@@H]2CC[N@@H+](C3CCCCCC3)C2)c1 ZINC000097011602 185396997 /nfs/dbraw/zinc/39/69/97/185396997.db2.gz JPIWTCYQNJQARO-CQSZACIVSA-N 1 0 300.406 2.413 50 30 DEEARO CC(C)(C)[C@@H](O)C[NH+]1CCN(Cc2cccc(C#N)c2)CC1 ZINC000069930109 190840210 /nfs/dbraw/zinc/84/02/10/190840210.db2.gz WRHXCJWEUCSJBL-KRWDZBQOSA-N 1 0 301.434 2.083 50 30 DEEARO CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C[C@@H](C#N)CCC#N ZINC000229559538 356282106 /nfs/dbraw/zinc/28/21/06/356282106.db2.gz XWFASICDFNIDJX-OWCLPIDISA-N 1 0 302.422 2.295 50 30 DEEARO C[NH+]=C(NCc1ccco1)NC[C@H]1CCN(c2ccccc2)C1 ZINC000252501356 356334661 /nfs/dbraw/zinc/33/46/61/356334661.db2.gz UEYQQATXBHKMJC-OAHLLOKOSA-N 1 0 312.417 2.471 50 30 DEEARO C#C[C@H](C)NC(=O)NCC1CC[NH+](Cc2cccs2)CC1 ZINC000187726943 200149985 /nfs/dbraw/zinc/14/99/85/200149985.db2.gz GMHQRRNRKFGGTM-ZDUSSCGKSA-N 1 0 305.447 2.281 50 30 DEEARO C[NH+](C)CCn1ccnc1C1CCN(c2cccc(C#N)n2)CC1 ZINC000091860475 193118775 /nfs/dbraw/zinc/11/87/75/193118775.db2.gz HNYISBNYACTWOY-UHFFFAOYSA-N 1 0 324.432 2.095 50 30 DEEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000019882031 182159986 /nfs/dbraw/zinc/15/99/86/182159986.db2.gz KBTUFFYQUCWPRJ-AWEZNQCLSA-N 1 0 322.792 2.186 50 30 DEEARO CC(C)(C)c1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(F)cc2F)n1 ZINC000020286563 182202889 /nfs/dbraw/zinc/20/28/89/182202889.db2.gz ZHZIMJXNAHRLSF-UHFFFAOYSA-N 1 0 321.331 2.404 50 30 DEEARO CS(=O)(=O)Nc1cccc(C[NH2+]Cc2cccc(C#N)c2)c1 ZINC000040040196 183029347 /nfs/dbraw/zinc/02/93/47/183029347.db2.gz RQZDJSGZFQQFDC-UHFFFAOYSA-N 1 0 315.398 2.220 50 30 DEEARO C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)Nc1ccc(C#N)cc1 ZINC000058161886 184082811 /nfs/dbraw/zinc/08/28/11/184082811.db2.gz PRCYQDFHEKPXSN-MRXNPFEDSA-N 1 0 316.405 2.133 50 30 DEEARO N#CCN(CC#N)C(=O)CC[N@@H+]1CCC[C@@H]1C1CCCCC1 ZINC000069438263 184514887 /nfs/dbraw/zinc/51/48/87/184514887.db2.gz UDYOLHBZHIYDNJ-MRXNPFEDSA-N 1 0 302.422 2.297 50 30 DEEARO [NH2+]=C(NCc1cc(Cl)ccc1OC(F)F)N1CCOCC1 ZINC000097011891 224541257 /nfs/dbraw/zinc/54/12/57/224541257.db2.gz SOLUOZSMPCBDCX-UHFFFAOYSA-N 1 0 319.739 2.088 50 30 DEEARO CC[NH+]=C(NCc1ccc(COC)cc1)NC1CCC(O)CC1 ZINC000072283447 401706043 /nfs/dbraw/zinc/70/60/43/401706043.db2.gz RKBKHQIXWPSXGG-UHFFFAOYSA-N 1 0 319.449 2.192 50 30 DEEARO Cc1cc(C)nc(NC(=[NH2+])NCCc2c[nH]c3ccccc23)n1 ZINC000013556129 401800916 /nfs/dbraw/zinc/80/09/16/401800916.db2.gz LRXTUBHKBZJFDW-UHFFFAOYSA-N 1 0 308.389 2.353 50 30 biogenic DEEARO C[N@H+](CC#CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1 ZINC000075172925 401753770 /nfs/dbraw/zinc/75/37/70/401753770.db2.gz HLYCJMKXSWKNHW-UHFFFAOYSA-N 1 0 318.376 2.418 50 30 DEEARO COc1ccnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000009389968 401762439 /nfs/dbraw/zinc/76/24/39/401762439.db2.gz ONNYGLYKWVLFEI-UHFFFAOYSA-N 1 0 323.400 2.069 50 30 DEEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CC)C2 ZINC000014745245 401813159 /nfs/dbraw/zinc/81/31/59/401813159.db2.gz ZKESYRIFFVVNSF-CQSZACIVSA-N 1 0 316.449 2.162 50 30 DEEARO C=CCn1cc(C[NH+]2CCC(Oc3ncccn3)CC2)c(C)n1 ZINC000055168194 402077328 /nfs/dbraw/zinc/07/73/28/402077328.db2.gz PTTYARCQBWEAKS-UHFFFAOYSA-N 1 0 313.405 2.211 50 30 DEEARO CC1([C@@H]2CCC[N@H+](CCOc3cccc(C#N)c3)C2)OCCO1 ZINC000097086624 402105793 /nfs/dbraw/zinc/10/57/93/402105793.db2.gz PTJKZPKOIQFENB-MRXNPFEDSA-N 1 0 316.401 2.412 50 30 DEEARO Cc1sc(NC(=O)C[NH2+][C@H](C)[C@H]2CCCO2)c(C#N)c1C ZINC000097374164 402123067 /nfs/dbraw/zinc/12/30/67/402123067.db2.gz MJQMSIHYPVRPAN-ZWNOBZJWSA-N 1 0 307.419 2.332 50 30 DEEARO C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000153844899 402174432 /nfs/dbraw/zinc/17/44/32/402174432.db2.gz XGZUBSKOEVLUJQ-UONOGXRCSA-N 1 0 303.362 2.237 50 30 DEEARO CN(CCCNC(=[NH2+])NCCc1ccccc1)CC(F)(F)F ZINC000069921337 402251132 /nfs/dbraw/zinc/25/11/32/402251132.db2.gz KQHNHILXCJTNBR-UHFFFAOYSA-N 1 0 316.371 2.018 50 30 DEEARO Cn1cc(C[NH2+][C@H]2CCCN(c3ccc(C#N)cc3F)C2)cn1 ZINC000068991065 402210939 /nfs/dbraw/zinc/21/09/39/402210939.db2.gz MDRMOBYHGWIHBH-HNNXBMFYSA-N 1 0 313.380 2.189 50 30 DEEARO CC(=NNC(=S)NC(C)C)c1ccc(-n2ccnc2)cc1 ZINC000254397898 402670573 /nfs/dbraw/zinc/67/05/73/402670573.db2.gz JUCYUZOBYVIZFK-UHFFFAOYSA-N 1 0 301.419 2.469 50 30 aggregator DEEARO CN(C(=[NH2+])NCCc1cc(Cl)c2c(c1)OCCO2)C1CC1 ZINC000195559280 402851007 /nfs/dbraw/zinc/85/10/07/402851007.db2.gz UUERWFZWUFWPFP-UHFFFAOYSA-N 1 0 309.797 2.063 50 30 DEEARO CN(C(=[NH2+])NCCOc1ccc(Br)cc1)C1CC1 ZINC000195559338 402851050 /nfs/dbraw/zinc/85/10/50/402851050.db2.gz JBFIXKMYMLGWTO-UHFFFAOYSA-N 1 0 312.211 2.237 50 30 DEEARO CN(Cc1ncccn1)[C@@H]1CCN(c2ccc(F)cc2C#N)C1 ZINC000278855505 402878296 /nfs/dbraw/zinc/87/82/96/402878296.db2.gz XUWKTWAKSMYLST-OAHLLOKOSA-N 1 0 311.364 2.198 50 30 DEEARO C[NH+](C)[C@@H]1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)C1 ZINC000426506671 405365161 /nfs/dbraw/zinc/36/51/61/405365161.db2.gz MIYMDGDEFXLHDV-QGZVFWFLSA-N 1 0 320.396 2.396 50 30 DEEARO Cc1ccc(CNC(=[NH2+])N(C)C2CC2)c(OC[C@@H]2CCCO2)c1 ZINC000195559370 225206476 /nfs/dbraw/zinc/20/64/76/225206476.db2.gz AUTQSCJQQBBHRL-INIZCTEOSA-N 1 0 317.433 2.462 50 30 DEEARO C=CC[NH+](CC=C)C[C@@H](O)COCc1ccc(OC)c(OC)c1 ZINC000040459237 518771460 /nfs/dbraw/zinc/77/14/60/518771460.db2.gz DRLWEPXTURVZHR-MRXNPFEDSA-N 1 0 321.417 2.255 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(F)cc1 ZINC000036095478 518984216 /nfs/dbraw/zinc/98/42/16/518984216.db2.gz KLNPDEJUZGGEGZ-KRWDZBQOSA-N 1 0 311.397 2.228 50 30 DEEARO C=CCc1ccccc1OCCOCCN1CC[NH+](C)CC1 ZINC000020118273 519144292 /nfs/dbraw/zinc/14/42/92/519144292.db2.gz JDVUQOHNTKVSGV-UHFFFAOYSA-N 1 0 304.434 2.058 50 30 DEEARO C=CCNC(=O)CC[N@H+]1CCCN(c2ccc(F)cc2)CC1 ZINC000244858507 526526197 /nfs/dbraw/zinc/52/61/97/526526197.db2.gz VMNIVHZOAYOJMM-UHFFFAOYSA-N 1 0 305.397 2.030 50 30 DEEARO C=CCn1c(SC[C@@H]2CCCO2)nnc1C1CC[NH2+]CC1 ZINC000426582892 527341957 /nfs/dbraw/zinc/34/19/57/527341957.db2.gz UPGMXYWSCULJFT-ZDUSSCGKSA-N 1 0 308.451 2.202 50 30 DEEARO CC(C)(C)C[N@@H+]1CCN(CC#Cc2ccccc2)C[C@@H]1CCO ZINC000020995232 683859484 /nfs/dbraw/zinc/85/94/84/683859484.db2.gz DLJPAIPAHXZAGR-IBGZPJMESA-N 1 0 314.473 2.453 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC[C@]3(CC[N@@H+](C)C3)C2)N=N1 ZINC000952881722 792797525 /nfs/dbraw/zinc/79/75/25/792797525.db2.gz QZLGOFMFECHJDV-MRXNPFEDSA-N 1 0 302.422 2.286 50 30 DEEARO c1coc(CNC(NCCCOC[C@H]2CCCO2)=[NH+]C2CC2)c1 ZINC000095948106 1088865964 /nfs/dbraw/zinc/86/59/64/1088865964.db2.gz LPXZOCNTCGWMFZ-MRXNPFEDSA-N 1 0 321.421 2.063 50 30 DEEARO CCC[N@@H+]1CCCn2nc(CNc3cccc(C#N)n3)cc2C1 ZINC000082126578 192359488 /nfs/dbraw/zinc/35/94/88/192359488.db2.gz CQWJHQATICHQBW-UHFFFAOYSA-N 1 0 310.405 2.378 50 30 DEEARO N#Cc1ccccc1C[N@H+]1C[C@H]2CC[C@@H](C1)C(=O)N2CC1CC1 ZINC000095389250 185351201 /nfs/dbraw/zinc/35/12/01/185351201.db2.gz KQCYOLKVJNIWKB-ZWKOTPCHSA-N 1 0 309.413 2.391 50 30 DEEARO COc1ccc([C@H]2[C@@H](CNc3nccnc3C#N)CC[N@@H+]2C)cc1 ZINC000095397632 185353133 /nfs/dbraw/zinc/35/31/33/185353133.db2.gz JONICFQYFHJMFP-PBHICJAKSA-N 1 0 323.400 2.462 50 30 DEEARO N#Cc1cccc(OCCC[N@H+]2CCCC[C@@H]2CC(N)=O)c1 ZINC000095418509 185359513 /nfs/dbraw/zinc/35/95/13/185359513.db2.gz HIJRESUWPTWJMP-OAHLLOKOSA-N 1 0 301.390 2.057 50 30 DEEARO COC(=NC(=O)c1ccccc1F)NCC[NH+]1CCCCC1 ZINC000035817102 354164424 /nfs/dbraw/zinc/16/44/24/354164424.db2.gz JQFRXPBRCDAOTG-UHFFFAOYSA-N 1 0 307.369 2.044 50 30 DEEARO CCNC(NCC1CCN(c2ccccc2C#N)CC1)=[NH+]CC ZINC000195531869 356254934 /nfs/dbraw/zinc/25/49/34/356254934.db2.gz MAHWWOJQYKIYJO-UHFFFAOYSA-N 1 0 313.449 2.350 50 30 DEEARO C[N@@H+]1CCCC[C@@H](CNC(=O)NCc2ccc(C#N)c(F)c2)C1 ZINC000599069919 359395660 /nfs/dbraw/zinc/39/56/60/359395660.db2.gz CDEMUXIZAVLSDI-AWEZNQCLSA-N 1 0 318.396 2.228 50 30 DEEARO CN(CC1([NH+](C)C)CCC1)C(=O)NCc1ccc(C#N)cc1F ZINC000187152556 200069077 /nfs/dbraw/zinc/06/90/77/200069077.db2.gz ILQRAMPYLPGCMB-UHFFFAOYSA-N 1 0 318.396 2.323 50 30 DEEARO Cc1c(C[NH2+]C2CCN(Cc3ccncc3)CC2)cc(C#N)n1C ZINC000058017123 184067779 /nfs/dbraw/zinc/06/77/79/184067779.db2.gz RCWIFBVECSSQHF-UHFFFAOYSA-N 1 0 323.444 2.354 50 30 DEEARO Cc1noc(C)c1C[N@@H+]1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065474185 184351537 /nfs/dbraw/zinc/35/15/37/184351537.db2.gz AUMBSUWTZGZFKO-CQSZACIVSA-N 1 0 311.389 2.492 50 30 DEEARO C=C[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 ZINC000004019421 401725526 /nfs/dbraw/zinc/72/55/26/401725526.db2.gz ALNKTVLUDWIWIH-PXHWLCEJSA-N 1 0 312.413 2.313 50 30 DEEARO Cc1ccc(NC(=[NH2+])NC[C@@H](C(C)C)N2CCOCC2)cc1 ZINC000072272421 401705447 /nfs/dbraw/zinc/70/54/47/401705447.db2.gz YPMRJNKQOCSAIN-INIZCTEOSA-N 1 0 304.438 2.078 50 30 DEEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H](C)c2cccnc2)CC1 ZINC000078787813 401866188 /nfs/dbraw/zinc/86/61/88/401866188.db2.gz MYWAYOFOICEXAS-AWEZNQCLSA-N 1 0 302.422 2.482 50 30 DEEARO C[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)[N@@H+]1CCCC[C@H]1C ZINC000032440976 401878680 /nfs/dbraw/zinc/87/86/80/401878680.db2.gz STQGUWGLXYGXJY-KGLIPLIRSA-N 1 0 321.446 2.099 50 30 DEEARO Cc1nnc(NC2CC[NH+](Cc3ccccn3)CC2)c(C#N)c1C ZINC000044976577 401952547 /nfs/dbraw/zinc/95/25/47/401952547.db2.gz CUADVZJFQIQFME-UHFFFAOYSA-N 1 0 322.416 2.437 50 30 DEEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2c2ccc[nH]2)cc1 ZINC000044977877 401953208 /nfs/dbraw/zinc/95/32/08/401953208.db2.gz BMWSQQNNVNNUDT-YJBOKZPZSA-N 1 0 311.385 2.463 50 30 DEEARO Cc1cc(NC(=O)Nc2sc3c(c2C#N)CC[NH2+]C3)no1 ZINC000050076297 402025039 /nfs/dbraw/zinc/02/50/39/402025039.db2.gz IVPDBHTWPOADQQ-UHFFFAOYSA-N 1 0 303.347 2.206 50 30 DEEARO C=CCNC(=O)N1CCC(CC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000096455558 402091401 /nfs/dbraw/zinc/09/14/01/402091401.db2.gz BLLYGDBDDVCHKA-HUUCEWRRSA-N 1 0 309.454 2.093 50 30 DEEARO CSCC[N@H+](C)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000097048466 402102859 /nfs/dbraw/zinc/10/28/59/402102859.db2.gz OAJAEQVBYHGZSM-OAHLLOKOSA-N 1 0 303.431 2.348 50 30 DEEARO C[N@@H+](CC#CCC1(O)c2ccccc2-c2ccccc21)CCO ZINC000067319200 402156386 /nfs/dbraw/zinc/15/63/86/402156386.db2.gz ZTIBOAPHLCDONG-UHFFFAOYSA-N 1 0 307.393 2.221 50 30 DEEARO C[C@@H]1CCCC[N@@H+]1C1CN(Cc2ccc(C#CCO)s2)C1 ZINC000067771307 402172290 /nfs/dbraw/zinc/17/22/90/402172290.db2.gz JFNFKECAHOCENG-CQSZACIVSA-N 1 0 304.459 2.151 50 30 DEEARO C[C@@H]1CN(c2ccc(C#N)cn2)CC[N@@H+]1C[C@H](O)c1ccccc1 ZINC000069738850 402241825 /nfs/dbraw/zinc/24/18/25/402241825.db2.gz HFWSWSYULWDHEM-QAPCUYQASA-N 1 0 322.412 2.197 50 30 DEEARO CCN1CC[NH+](C[C@H](C)CNc2ccc(F)cc2C#N)CC1 ZINC000189447260 402537649 /nfs/dbraw/zinc/53/76/49/402537649.db2.gz ZZHNPOWAGDUXKK-CQSZACIVSA-N 1 0 304.413 2.383 50 30 DEEARO CN(C(=[NH2+])NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1 ZINC000195559333 402851006 /nfs/dbraw/zinc/85/10/06/402851006.db2.gz WPKRQGZNAOGZCO-GFCCVEGCSA-N 1 0 310.442 2.042 50 30 DEEARO C[NH+](C)[C@H]1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)C1 ZINC000426506669 405365487 /nfs/dbraw/zinc/36/54/87/405365487.db2.gz MIYMDGDEFXLHDV-KRWDZBQOSA-N 1 0 320.396 2.396 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@H](C)Cc2ccccc2F)CC1 ZINC000058290623 518267673 /nfs/dbraw/zinc/26/76/73/518267673.db2.gz PONHMXIQGSOWIN-CQSZACIVSA-N 1 0 302.393 2.218 50 30 DEEARO C=CCNC(=O)NC1CC[NH+](Cc2ccc(OC)c(F)c2)CC1 ZINC000057440806 518909050 /nfs/dbraw/zinc/90/90/50/518909050.db2.gz MHYYVUGHZBBDIR-UHFFFAOYSA-N 1 0 321.396 2.284 50 30 DEEARO C[NH+]=C(NCCCOCc1ccco1)NCc1c(C)noc1C ZINC000095397714 684052822 /nfs/dbraw/zinc/05/28/22/684052822.db2.gz YBMHEEQGEFVVML-UHFFFAOYSA-N 1 0 320.393 2.156 50 30 DEEARO N#Cc1cc2n(n1)CCN(Cc1c[nH]nc1-c1cccc(F)c1)C2 ZINC000826805563 783659212 /nfs/dbraw/zinc/65/92/12/783659212.db2.gz ASAKYSULZQMQRH-UHFFFAOYSA-N 1 0 322.347 2.300 50 30 DEEARO C[NH+]=C(NCc1nccn1CCCc1ccccc1)NC1CC1 ZINC000081525412 355435146 /nfs/dbraw/zinc/43/51/46/355435146.db2.gz GFZXJNWXXLPDGM-UHFFFAOYSA-N 1 0 311.433 2.343 50 30 DEEARO O/N=C\c1cn(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc12 ZINC000005520996 181253361 /nfs/dbraw/zinc/25/33/61/181253361.db2.gz RCHXEHJSGPDKPH-PACYTGELSA-N 1 0 301.390 2.296 50 30 DEEARO C#CCN1CC[NH+](CCCC(=O)Nc2c(C)cccc2C)CC1 ZINC000089946811 192917139 /nfs/dbraw/zinc/91/71/39/192917139.db2.gz FLVWVJVQLZSDSF-UHFFFAOYSA-N 1 0 313.445 2.273 50 30 DEEARO N#Cc1ccc(N2CCN(CC[N@@H+]3C[C@H]4CC[C@@H]3C4)CC2)cc1 ZINC000244874642 202504087 /nfs/dbraw/zinc/50/40/87/202504087.db2.gz XEVBETRRQJFODC-PKOBYXMFSA-N 1 0 310.445 2.165 50 30 DEEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](C[C@H](O)c2ccccc2)C1 ZINC000065531105 184361378 /nfs/dbraw/zinc/36/13/78/184361378.db2.gz MBOSVQPSDKLSQV-QAPCUYQASA-N 1 0 322.412 2.421 50 30 DEEARO C[NH+]=C(NCc1ncnn1C)NCC1(CC(C)C)CCCC1 ZINC000225511634 256596176 /nfs/dbraw/zinc/59/61/76/256596176.db2.gz WGKPKLPUHQOSGY-UHFFFAOYSA-N 1 0 306.458 2.087 50 30 DEEARO CCc1nnc2n1C[C@H](C[NH2+]Cc1ccc(C#N)cc1F)CC2 ZINC000072252964 401704263 /nfs/dbraw/zinc/70/42/63/401704263.db2.gz OFLRBJUYMLSREN-ZDUSSCGKSA-N 1 0 313.380 2.203 50 30 DEEARO CCOC(=O)c1cc[n+](CC(=O)c2ccc(OC)cc2)cc1 ZINC000001951070 401711154 /nfs/dbraw/zinc/71/11/54/401711154.db2.gz CTPBMKXVWDJSDH-UHFFFAOYSA-N 1 0 300.334 2.042 50 30 DEEARO CN(C)C(=[NH+]Cc1ccc(COC2CCOCC2)cc1)N(C)C ZINC000130639013 401836543 /nfs/dbraw/zinc/83/65/43/401836543.db2.gz WRRMQLKIMYYSDA-UHFFFAOYSA-N 1 0 319.449 2.361 50 30 DEEARO N#Cc1cccc(C(=O)NCC[N@@H+]2CCc3ccccc3C2)c1 ZINC000030320041 401862835 /nfs/dbraw/zinc/86/28/35/401862835.db2.gz VRCAEVVXNDHCDI-UHFFFAOYSA-N 1 0 305.381 2.346 50 30 DEEARO C[C@@H](C#N)CN(C)C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000043167273 401937203 /nfs/dbraw/zinc/93/72/03/401937203.db2.gz RPJMUJOPAYCNSF-UONOGXRCSA-N 1 0 304.394 2.218 50 30 DEEARO COc1nccc(N2C[C@H]3CC[C@H](C[N@H+]3CC3CC3)C2)c1C#N ZINC000091906792 401999135 /nfs/dbraw/zinc/99/91/35/401999135.db2.gz XLIBYWYTQLQLNP-HUUCEWRRSA-N 1 0 312.417 2.272 50 30 DEEARO CC[C@H](O)C[NH+]1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000095944356 402035865 /nfs/dbraw/zinc/03/58/65/402035865.db2.gz OXRXKYSOKAGVOW-HNNXBMFYSA-N 1 0 318.377 2.114 50 30 DEEARO COc1cc(C#N)ccc1OC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000095974886 402039924 /nfs/dbraw/zinc/03/99/24/402039924.db2.gz YWFMPDFSCUJUCV-OAHLLOKOSA-N 1 0 304.390 2.038 50 30 DEEARO CCNC(NCCc1ccn(-c2ccc(F)cc2)n1)=[NH+]CC ZINC000097212638 402118327 /nfs/dbraw/zinc/11/83/27/402118327.db2.gz GIUYGVGLENKECJ-UHFFFAOYSA-N 1 0 303.385 2.129 50 30 DEEARO CC[NH+]=C(NCc1ccc(C)cc1O[C@H]1CCOC1)N(C)C ZINC000097229916 402118446 /nfs/dbraw/zinc/11/84/46/402118446.db2.gz GDJJZJZQRZHGEI-HNNXBMFYSA-N 1 0 305.422 2.190 50 30 DEEARO CC[NH+]=C(NCc1ccc(C)cc1O[C@@H]1CCOC1)N(C)C ZINC000097229915 402118877 /nfs/dbraw/zinc/11/88/77/402118877.db2.gz GDJJZJZQRZHGEI-OAHLLOKOSA-N 1 0 305.422 2.190 50 30 DEEARO C=CC[N@@H+](C)C[C@@]1(O)CCCN(CCCc2ccccc2)C1=O ZINC000067643211 402165927 /nfs/dbraw/zinc/16/59/27/402165927.db2.gz VKWYABVLOKCKCB-IBGZPJMESA-N 1 0 316.445 2.091 50 30 DEEARO CC[C@H](C#N)NC(=O)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000069455922 402224921 /nfs/dbraw/zinc/22/49/21/402224921.db2.gz VALALNVKOMVTJM-GOEBONIOSA-N 1 0 303.381 2.456 50 30 DEEARO C=CC[NH+]=C(NCCOc1ccccc1)NCc1cc(C)on1 ZINC000071804111 402279736 /nfs/dbraw/zinc/27/97/36/402279736.db2.gz YPLYECOTTLHOLI-UHFFFAOYSA-N 1 0 314.389 2.283 50 30 DEEARO NC(=[NH2+])N=NC(=CCc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000252617939 402659772 /nfs/dbraw/zinc/65/97/72/402659772.db2.gz LBUZGTJRHVOQEE-IEIWSAMDSA-N 1 0 309.329 2.495 50 30 DEEARO COc1cnc(NC(=O)N2CC[C@@H]([NH+]3CCCC3)[C@H]2C)s1 ZINC000329247408 404277893 /nfs/dbraw/zinc/27/78/93/404277893.db2.gz RUBNHQPLDOIPSM-GHMZBOCLSA-N 1 0 310.423 2.256 50 30 DEEARO C[C@H]1C[NH+](CCC(=O)Nc2cccc(F)c2)C[C@H](C)N1CC#N ZINC000585115952 405869904 /nfs/dbraw/zinc/86/99/04/405869904.db2.gz BBTMGBQWKRERNA-KBPBESRZSA-N 1 0 318.396 2.072 50 30 DEEARO COc1cccc(CN2CCC[C@H](C#N)C2)c1OCC[NH+](C)C ZINC000215586619 333386847 /nfs/dbraw/zinc/38/68/47/333386847.db2.gz HLSAJGNFAVSBAV-OAHLLOKOSA-N 1 0 317.433 2.371 50 30 DEEARO COC[C@@H]1CCC[N@@H+]1CCCC(=O)Nc1ccc(C#N)cc1 ZINC000252508569 563916326 /nfs/dbraw/zinc/91/63/26/563916326.db2.gz XPECPHNFFZNBHB-INIZCTEOSA-N 1 0 301.390 2.388 50 30 DEEARO C[NH+]=C(NCCc1ccc(C)c(OC)c1)NCc1cccnc1 ZINC000095406146 641164291 /nfs/dbraw/zinc/16/42/91/641164291.db2.gz KMQOOUAHRUXUJP-UHFFFAOYSA-N 1 0 312.417 2.306 50 30 DEEARO CC[NH+]=C(NCCc1cccc(F)c1)NC[C@@H](O)c1ccco1 ZINC000095959956 641482972 /nfs/dbraw/zinc/48/29/72/641482972.db2.gz YFTGHPKOVYNALT-OAHLLOKOSA-N 1 0 319.380 2.250 50 30 DEEARO CC[NH+]=C(NCC(=O)OC(C)(C)C)N[C@@H]1CC[C@H](SC)C1 ZINC000085415449 539400246 /nfs/dbraw/zinc/40/02/46/539400246.db2.gz XJMWKXWRCGFUOV-NEPJUHHUSA-N 1 0 315.483 2.167 50 30 DEEARO CC(C)[NH+]1CCN(CCCSc2cc(C#N)ccn2)CC1 ZINC000188297861 200223345 /nfs/dbraw/zinc/22/33/45/200223345.db2.gz MBUUZSJZZZFMIS-UHFFFAOYSA-N 1 0 304.463 2.461 50 30 DEEARO NC(=[NH2+])NN=Cc1ccc2cccc(OCc3ccccc3)c2n1 ZINC000006229314 181321476 /nfs/dbraw/zinc/32/14/76/181321476.db2.gz NHNDYSMOBYHFIK-SRZZPIQSSA-N 1 0 319.368 2.421 50 30 DEEARO CC(C)n1cc(C#N)c(NC(=O)N2C[C@H]3CCC[N@@H+]3C[C@@H]2C)n1 ZINC000093092475 193203263 /nfs/dbraw/zinc/20/32/63/193203263.db2.gz TYFWFOQHCYAQQP-GXTWGEPZSA-N 1 0 316.409 2.036 50 30 DEEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(C)(C)[NH+](C)C ZINC000040472995 183074154 /nfs/dbraw/zinc/07/41/54/183074154.db2.gz HARJRJGKAVBRPX-UHFFFAOYSA-N 1 0 314.389 2.320 50 30 DEEARO Cc1n[nH]cc1C[NH2+][C@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351901 194259582 /nfs/dbraw/zinc/25/95/82/194259582.db2.gz NOGGSORLOCYNTN-HNNXBMFYSA-N 1 0 313.380 2.488 50 30 DEEARO CC(C)C(=O)Nc1ccc(CNC(=[NH2+])NCC(F)(F)F)cc1 ZINC000072270952 401704928 /nfs/dbraw/zinc/70/49/28/401704928.db2.gz LWWZIQMRUPUYTL-UHFFFAOYSA-N 1 0 316.327 2.248 50 30 DEEARO O=C(C[n+]1cccc(Br)c1)c1ccc(O)c(O)c1 ZINC000001668828 401709730 /nfs/dbraw/zinc/70/97/30/401709730.db2.gz FSXDTIDVSHHSHK-UHFFFAOYSA-O 1 0 309.139 2.031 50 30 DEEARO COc1ccc(OC)c(NC(=O)C[n+]2cc3ccccc3cn2)c1 ZINC000002519846 401714850 /nfs/dbraw/zinc/71/48/50/401714850.db2.gz JGPARIUDRWHFLJ-UHFFFAOYSA-O 1 0 324.360 2.178 50 30 DEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 ZINC000019792709 401823163 /nfs/dbraw/zinc/82/31/63/401823163.db2.gz NICKBKUJRHIHPE-MRXNPFEDSA-N 1 0 316.401 2.313 50 30 DEEARO C[C@@H]1C[NH+](CCCCNC(=O)C#Cc2ccccc2)C[C@@H](C)O1 ZINC000085455754 401916975 /nfs/dbraw/zinc/91/69/75/401916975.db2.gz RORMFZFDSSXPDW-IAGOWNOFSA-N 1 0 314.429 2.044 50 30 DEEARO C=CCN(Cc1cc(Br)ccc1F)C(=O)[C@H](C)[NH3+] ZINC000096481225 402094116 /nfs/dbraw/zinc/09/41/16/402094116.db2.gz ONOSLHOIOXRWRZ-VIFPVBQESA-N 1 0 315.186 2.450 50 30 DEEARO C=CCNC(=O)[C@@H](C)N(C)Cc1nc2cc(Cl)ccc2[nH]1 ZINC000244874920 402450720 /nfs/dbraw/zinc/45/07/20/402450720.db2.gz XJOIHMJGAQKGPR-SNVBAGLBSA-N 1 0 306.797 2.339 50 30 DEEARO CCO[C@@H]1C[C@@](CO)([NH2+]Cc2ccc(C#N)cc2F)C1(C)C ZINC000186579869 402444248 /nfs/dbraw/zinc/44/42/48/402444248.db2.gz IZFTVVCVCSFWQG-WBVHZDCISA-N 1 0 306.381 2.353 50 30 DEEARO C[C@H](C1CCN(C(=O)c2cc(C#N)c[nH]2)CC1)[NH+]1CCCC1 ZINC000299782599 403572763 /nfs/dbraw/zinc/57/27/63/403572763.db2.gz TUVZFRHJORUJPE-CYBMUJFWSA-N 1 0 300.406 2.223 50 30 DEEARO N#Cc1c(N2C[C@@H]3C[N@@H+]4CCCC[C@H]4[C@@H]3C2)nc2ccccn12 ZINC000252512641 424888449 /nfs/dbraw/zinc/88/84/49/424888449.db2.gz UCNKPADFFWOSES-ZNMIVQPWSA-N 1 0 307.401 2.126 50 30 DEEARO N#Cc1ccc(NC[C@H](c2cccs2)[NH+]2CCCC2)nc1N ZINC000563419045 424898909 /nfs/dbraw/zinc/89/89/09/424898909.db2.gz XJFCTNCHWRQWNZ-CYBMUJFWSA-N 1 0 313.430 2.846 50 30 DEEARO C=CCS(=O)(=O)NC[C@H]1CC[N@@H+](Cc2ccc(C)c(C)c2)C1 ZINC000067675408 519075821 /nfs/dbraw/zinc/07/58/21/519075821.db2.gz YAYOUFJJNVBYQU-QGZVFWFLSA-N 1 0 322.474 2.231 50 30 DEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(OC)cc2)cc1 ZINC000035671980 523767682 /nfs/dbraw/zinc/76/76/82/523767682.db2.gz AGGVKSPFEVGYON-UHFFFAOYSA-N 1 0 300.314 2.181 50 30 DEEARO N#Cc1cnc(NC[C@H]2CCC[N@@H+](C3CCCCC3)C2)nc1N ZINC000826799229 783659890 /nfs/dbraw/zinc/65/98/90/783659890.db2.gz UCCQCZAFTCNGOA-CYBMUJFWSA-N 1 0 314.437 2.387 50 30 DEEARO CC(C)c1ccc(C#N)c(NCC[N@@H+]2CCCC[C@H]2CO)n1 ZINC000952971290 792829966 /nfs/dbraw/zinc/82/99/66/792829966.db2.gz NGNBOAGEJFRYIY-HNNXBMFYSA-N 1 0 302.422 2.335 50 30 DEEARO C[C@@H](C[NH+]1CCCC1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000952971856 792830045 /nfs/dbraw/zinc/83/00/45/792830045.db2.gz ABWNFXSQZGDXPF-HNNXBMFYSA-N 1 0 314.429 2.023 50 30 DEEARO CCNC(NCc1ccc(C)cc1OC[C@@H]1CCCO1)=[NH+]C ZINC000095975813 1088901173 /nfs/dbraw/zinc/90/11/73/1088901173.db2.gz FHYNIWVBLFBCLY-HNNXBMFYSA-N 1 0 305.422 2.238 50 30 DEEARO C[N@@H+]1CCC[C@@H]1CCNC(=O)Nc1cc(F)c(C#N)cc1F ZINC000095518814 185376776 /nfs/dbraw/zinc/37/67/76/185376776.db2.gz HAIQZCBCKGZVMO-LLVKDONJSA-N 1 0 308.332 2.442 50 30 DEEARO C=CCCS(=O)(=O)N1CC[C@@H]([N@H+](C)Cc2ccccc2)C1 ZINC000095420583 185360225 /nfs/dbraw/zinc/36/02/25/185360225.db2.gz QJKHOQNNZRGDJQ-MRXNPFEDSA-N 1 0 308.447 2.099 50 30 DEEARO CN(C)C(=[NH2+])NCc1cc(Br)ccc1OC(F)F ZINC000170914385 197849388 /nfs/dbraw/zinc/84/93/88/197849388.db2.gz SFEZFRIGLNDSAZ-UHFFFAOYSA-N 1 0 322.153 2.427 50 30 DEEARO N#Cc1c(N)nc2c(c1-c1ccc(-c3cc[nH]n3)s1)C[NH2+]CC2 ZINC000072133383 283077687 /nfs/dbraw/zinc/07/76/87/283077687.db2.gz AJXWUNNUUJNFPJ-UHFFFAOYSA-N 1 0 322.397 2.300 50 30 DEEARO C[NH2+]CCCc1[nH]nc(NC(=O)c2ccc(F)cc2C)c1C#N ZINC000089675776 192841473 /nfs/dbraw/zinc/84/14/73/192841473.db2.gz TVCGTTIWUFZNOL-UHFFFAOYSA-N 1 0 315.352 2.133 50 30 DEEARO N#Cc1cccnc1N1CCCO[C@@H](C[NH+]2CCCCC2)C1 ZINC000670437126 540933372 /nfs/dbraw/zinc/93/33/72/540933372.db2.gz OFHITFROMBABFH-INIZCTEOSA-N 1 0 300.406 2.034 50 30 DEEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000017995652 182088808 /nfs/dbraw/zinc/08/88/08/182088808.db2.gz DKBZJNNWRKMSPV-GFCCVEGCSA-N 1 0 305.403 2.037 50 30 DEEARO C=CCOC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020725689 182244099 /nfs/dbraw/zinc/24/40/99/182244099.db2.gz TWBOQJBYCKAUOV-MRXNPFEDSA-N 1 0 310.825 2.026 50 30 DEEARO CCN1CCC[C@H]1C[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000022038381 182305203 /nfs/dbraw/zinc/30/52/03/182305203.db2.gz MXLNWCHCRQYJPM-AWEZNQCLSA-N 1 0 320.824 2.224 50 30 DEEARO CCN1CCC[C@@H]1C[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000022038384 182305511 /nfs/dbraw/zinc/30/55/11/182305511.db2.gz MXLNWCHCRQYJPM-CQSZACIVSA-N 1 0 320.824 2.224 50 30 DEEARO CN(C)C(=[NH+]Cc1cccc(NC(=O)N2CCCC2)c1)N(C)C ZINC000104177147 224559907 /nfs/dbraw/zinc/55/99/07/224559907.db2.gz GOFWHNVCKRLBIQ-UHFFFAOYSA-N 1 0 317.437 2.294 50 30 DEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCCO)[C@H]3C[C@@H]12 ZINC000004073619 401725268 /nfs/dbraw/zinc/72/52/68/401725268.db2.gz PXEBPWGMOBBRIV-XLKGFZLASA-N 1 0 307.434 2.273 50 30 biogenic DEEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC(=O)N(CCOC)CC2)CC1 ZINC000014983009 401814645 /nfs/dbraw/zinc/81/46/45/401814645.db2.gz IOEBATANFHMBQM-QGZVFWFLSA-N 1 0 306.450 2.470 50 30 DEEARO N#Cc1ccc(C[NH2+]C[C@H](O)COc2ccc(F)cc2)cc1 ZINC000048367640 401998875 /nfs/dbraw/zinc/99/88/75/401998875.db2.gz MMHPWLKNVMBTAS-INIZCTEOSA-N 1 0 300.333 2.227 50 30 DEEARO N#Cc1cccc(S(=O)(=O)CC[N@H+]2C[C@@H]3CC=CC[C@@H]3C2)c1 ZINC000095973832 402039638 /nfs/dbraw/zinc/03/96/38/402039638.db2.gz OCGJVZHNFXRLPU-IYBDPMFKSA-N 1 0 316.426 2.230 50 30 DEEARO CC[N@@H+]1CCC[C@@H](NC(=O)N[C@@H](C)c2ccc(C#N)cc2)C1 ZINC000052548093 402043539 /nfs/dbraw/zinc/04/35/39/402043539.db2.gz BZRJXZWIBDHANP-XJKSGUPXSA-N 1 0 300.406 2.403 50 30 DEEARO C[N@@H+]1CCC[C@@H](N2CCN(c3c(Cl)cccc3C#N)CC2)C1 ZINC000096429514 402085047 /nfs/dbraw/zinc/08/50/47/402085047.db2.gz DPCYDSBUOVBDRL-OAHLLOKOSA-N 1 0 318.852 2.428 50 30 DEEARO C#CCN(Cc1ccco1)C[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063882044 402116693 /nfs/dbraw/zinc/11/66/93/402116693.db2.gz CVLVUXNWEOXAMU-QZTJIDSGSA-N 1 0 302.418 2.094 50 30 DEEARO C=CCn1c(C)nn(CN2CC[NH+](CC(C)C)CC2)c1=S ZINC000070699177 402263522 /nfs/dbraw/zinc/26/35/22/402263522.db2.gz NDSDQTHSEOFGBZ-UHFFFAOYSA-N 1 0 309.483 2.140 50 30 DEEARO C[C@@H]1C[N@@H+](C[C@@H]2CCCN2c2cccc(C#N)n2)C[C@H](C)O1 ZINC000160503221 402348434 /nfs/dbraw/zinc/34/84/34/402348434.db2.gz DHFAZFHWOHMOOW-LZWOXQAQSA-N 1 0 300.406 2.031 50 30 DEEARO CC(=NNC(=S)NC[C@H]1CCCO1)c1ccc(N(C)C)cc1 ZINC000254840266 402671971 /nfs/dbraw/zinc/67/19/71/402671971.db2.gz AAKKFDRCEFAGTK-OAHLLOKOSA-N 1 0 320.462 2.120 50 30 DEEARO COc1ccccc1/C=N/N=C/c1cn(O)c2ccccc2[n+]1=O ZINC000367892120 226999137 /nfs/dbraw/zinc/99/91/37/226999137.db2.gz NEEZIEZPXDPPIE-XOBNHNQQSA-N 1 0 323.332 2.255 50 30 DEEARO Cc1ccc(C(=O)N2CCC[C@@](C)(C#N)C2)cc1OCCC[NH3+] ZINC000299791071 334257924 /nfs/dbraw/zinc/25/79/24/334257924.db2.gz DFZDKYRZDLFLGQ-SFHVURJKSA-N 1 0 315.417 2.489 50 30 DEEARO C=CCOc1c(C[NH2+]CCCN2CCOCC2)cccc1OC ZINC000004504156 519003024 /nfs/dbraw/zinc/00/30/24/519003024.db2.gz JKQNCYHWESUTRU-UHFFFAOYSA-N 1 0 320.433 2.072 50 30 DEEARO N#CCCNC(=O)C[NH+]1CCC(Cc2ccc(F)cc2)CC1 ZINC000058330280 526461318 /nfs/dbraw/zinc/46/13/18/526461318.db2.gz AZYWYBKTHFIYJV-UHFFFAOYSA-N 1 0 303.381 2.110 50 30 DEEARO COCCCCC[NH+]=C(NCc1ccco1)NC1CCOCC1 ZINC000089410212 684023173 /nfs/dbraw/zinc/02/31/73/684023173.db2.gz MVFSYQNYKWVBAZ-UHFFFAOYSA-N 1 0 323.437 2.311 50 30 DEEARO CC(C)c1ccc(C#N)c(NCC[N@@H+]2CCCC[C@@H]2CO)n1 ZINC000952971302 792830305 /nfs/dbraw/zinc/83/03/05/792830305.db2.gz NGNBOAGEJFRYIY-OAHLLOKOSA-N 1 0 302.422 2.335 50 30 DEEARO CC(C)c1ccc(C#N)c(NCC[N@@H+]2CCC[C@H](CO)C2)n1 ZINC000952989774 792871090 /nfs/dbraw/zinc/87/10/90/792871090.db2.gz XASSTWBYPWYCGC-AWEZNQCLSA-N 1 0 302.422 2.193 50 30 DEEARO CC(C)c1ccc(C#N)c(NCC[N@@H+]2CCC[C@@H](CO)C2)n1 ZINC000952989777 792871561 /nfs/dbraw/zinc/87/15/61/792871561.db2.gz XASSTWBYPWYCGC-CQSZACIVSA-N 1 0 302.422 2.193 50 30 DEEARO C=CC1CCN(C(=O)NCCCC[NH+]2CCN(CC)CC2)CC1 ZINC000089977323 185273008 /nfs/dbraw/zinc/27/30/08/185273008.db2.gz WYVAJTJNBHRJLC-UHFFFAOYSA-N 1 0 322.497 2.012 50 30 DEEARO CC[C@H]1CN(C(C)=O)CC[C@H]1[NH2+]Cc1ccc(OC)c(C#N)c1 ZINC000089948872 185270796 /nfs/dbraw/zinc/27/07/96/185270796.db2.gz AWHZCCLSKRWTFZ-DOTOQJQBSA-N 1 0 315.417 2.303 50 30 DEEARO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)nc1 ZINC000095435251 185364601 /nfs/dbraw/zinc/36/46/01/185364601.db2.gz YQDLTXSJJSEOBV-UHFFFAOYSA-N 1 0 322.412 2.466 50 30 DEEARO CCO[C@@H]1C[C@H](NC(NCc2nc(C)no2)=[NH+]C)C1(CC)CC ZINC000095437060 185365270 /nfs/dbraw/zinc/36/52/70/185365270.db2.gz MILCQHDEYMBQOC-QWHCGFSZSA-N 1 0 323.441 2.027 50 30 DEEARO O=C(C[n+]1ccccc1)c1ccc(I)cc1 ZINC000001667002 180885975 /nfs/dbraw/zinc/88/59/75/180885975.db2.gz PYZPELIVKXUDFV-UHFFFAOYSA-N 1 0 324.141 2.462 50 30 DEEARO CC(C)CCC[C@@H](C)NC(=[NH2+])NCc1nnc2ccccn21 ZINC000104156238 355717109 /nfs/dbraw/zinc/71/71/09/355717109.db2.gz YJMHTEKGCMBLND-CYBMUJFWSA-N 1 0 302.426 2.348 50 30 DEEARO Cc1c([C@@H](C)[NH2+]CCc2nnc[nH]2)cnn1-c1ccc(C#N)cc1 ZINC000170593036 355986706 /nfs/dbraw/zinc/98/67/06/355986706.db2.gz TUARZSQFQNLTIJ-GFCCVEGCSA-N 1 0 321.388 2.064 50 30 DEEARO COC1CC[NH+](CCCC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000252485105 202842454 /nfs/dbraw/zinc/84/24/54/202842454.db2.gz GNOMMSGPXOGLNV-UHFFFAOYSA-N 1 0 301.390 2.388 50 30 DEEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000012421468 181760304 /nfs/dbraw/zinc/76/03/04/181760304.db2.gz UPMWKRCNVAHMBF-QAPCUYQASA-N 1 0 311.466 2.180 50 30 DEEARO CC[N@H+](CC(=O)N1CCO[C@H](C)C1)[C@@H](C)c1ccc(C#N)cc1 ZINC000042741818 183304184 /nfs/dbraw/zinc/30/41/84/183304184.db2.gz ZBTSRWHHXHXDLC-CABCVRRESA-N 1 0 315.417 2.188 50 30 DEEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](C[C@@H](O)c3ccccc3)C2)nc1 ZINC000065567006 184367325 /nfs/dbraw/zinc/36/73/25/184367325.db2.gz HQNVHOBNPJHOBD-SJLPKXTDSA-N 1 0 322.412 2.421 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N(CCC)C[C@@H]2CCCCO2)CC1 ZINC000071882995 401691799 /nfs/dbraw/zinc/69/17/99/401691799.db2.gz GSVXXCLSAHFIMM-KRWDZBQOSA-N 1 0 306.450 2.139 50 30 DEEARO C=CCNC(NCc1cc(C)on1)=[NH+]CCCOCC(C)C ZINC000072286340 401706508 /nfs/dbraw/zinc/70/65/08/401706508.db2.gz PWZQCDNNFVKPGB-UHFFFAOYSA-N 1 0 308.426 2.267 50 30 DEEARO CCCc1n(C)c(=O)c2ccccc2[n+]1CC(=O)C(C)(C)C ZINC000002546640 401714808 /nfs/dbraw/zinc/71/48/08/401714808.db2.gz PPLJXXYTDBIYQB-UHFFFAOYSA-N 1 0 301.410 2.394 50 30 DEEARO C#CC[N@@H+]1C[C@H](C)[C@](O)(P(=O)(OCC)OCC)C[C@@H]1C ZINC000020677079 401824726 /nfs/dbraw/zinc/82/47/26/401824726.db2.gz YQHKTBCGKFOUQO-MELADBBJSA-N 1 0 303.339 2.305 50 30 DEEARO Cn1cc(C[NH+]2CCC(C(=O)N3CCCCC3)CC2)cc1C#N ZINC000077386642 401813316 /nfs/dbraw/zinc/81/33/16/401813316.db2.gz ISYVREYTMYEROS-UHFFFAOYSA-N 1 0 314.433 2.121 50 30 DEEARO C[C@H](C#N)CN(C)C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000043167272 401937017 /nfs/dbraw/zinc/93/70/17/401937017.db2.gz RPJMUJOPAYCNSF-ZIAGYGMSSA-N 1 0 304.394 2.218 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N(C)c2cc(-c3ccccc3)[nH]n2)CC1 ZINC000095350580 402026460 /nfs/dbraw/zinc/02/64/60/402026460.db2.gz XHLJQRBOGYSHPO-UHFFFAOYSA-N 1 0 322.412 2.385 50 30 DEEARO N#Cc1cccc(S(=O)(=O)CC[NH+]2C[C@H]3CC=CC[C@@H]3C2)c1 ZINC000095973833 402040001 /nfs/dbraw/zinc/04/00/01/402040001.db2.gz OCGJVZHNFXRLPU-HZPDHXFCSA-N 1 0 316.426 2.230 50 30 DEEARO CC(C)[C@@H]([NH2+][C@H](C)c1ccc(C#N)cc1)C(=O)N1CCOCC1 ZINC000097034649 402100961 /nfs/dbraw/zinc/10/09/61/402100961.db2.gz KEHHRYMHQGBALT-RHSMWYFYSA-N 1 0 315.417 2.092 50 30 DEEARO N#Cc1ccc(OCC[N@@H+]2CCC[C@H](C3OCCO3)C2)cc1 ZINC000069310220 402217725 /nfs/dbraw/zinc/21/77/25/402217725.db2.gz JCSHTFJOSKLMNX-HNNXBMFYSA-N 1 0 302.374 2.022 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N2CCCC[C@@H]2c2cn[nH]c2)CC1 ZINC000182736517 402712361 /nfs/dbraw/zinc/71/23/61/402712361.db2.gz GNJLEKYXDGUBKY-MRXNPFEDSA-N 1 0 317.437 2.297 50 30 DEEARO CC(=NN1CCOCC1)c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000254349670 402670668 /nfs/dbraw/zinc/67/06/68/402670668.db2.gz XYQZJAPDZVXVMF-UHFFFAOYSA-N 1 0 317.433 2.434 50 30 DEEARO N#Cc1c[nH]c(C(=O)NCC[N@@H+]2CC[C@H](c3ccccc3)C2)c1 ZINC000426425528 405359491 /nfs/dbraw/zinc/35/94/91/405359491.db2.gz ZBOHFAHUTCOFPA-INIZCTEOSA-N 1 0 308.385 2.106 50 30 DEEARO N#Cc1ccccc1C[N@H+]1CCC[C@@H](c2ccn(CCO)n2)C1 ZINC000426517558 405366266 /nfs/dbraw/zinc/36/62/66/405366266.db2.gz IYVAKKXGCQMKRB-QGZVFWFLSA-N 1 0 310.401 2.127 50 30 DEEARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CC(=O)Nc2sccc2C#N)c1 ZINC000075133967 274830773 /nfs/dbraw/zinc/83/07/73/274830773.db2.gz RWQAQIHMAQCYFE-NWDGAFQWSA-N 1 0 317.418 2.303 50 30 DEEARO C[N@@H+]1CCO[C@@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@H]21 ZINC000253370848 277124473 /nfs/dbraw/zinc/12/44/73/277124473.db2.gz XCGKGLAZVWNBLB-ZIAGYGMSSA-N 1 0 311.307 2.096 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036095543 518989170 /nfs/dbraw/zinc/98/91/70/518989170.db2.gz GDSNVLBXOJGIFI-ROUUACIJSA-N 1 0 323.408 2.370 50 30 DEEARO CC(C)OC(=O)CCCCC(=NNC(N)=[NH2+])c1ccccc1 ZINC000025662956 519742852 /nfs/dbraw/zinc/74/28/52/519742852.db2.gz PYHOSGXTZQNOID-XMHGGMMESA-N 1 0 304.394 2.386 50 30 DEEARO CC[NH+]=C(NCCOC1CCCCCC1)NCc1nc(C)no1 ZINC000095406008 520203225 /nfs/dbraw/zinc/20/32/25/520203225.db2.gz VBNUSGCYBABAGU-UHFFFAOYSA-N 1 0 323.441 2.173 50 30 DEEARO N#Cc1cc(N2CC[NH+](C[C@H]3CCCO3)CC2)nc2ccccc12 ZINC000075094668 721917913 /nfs/dbraw/zinc/91/79/13/721917913.db2.gz XQIDHZAJHGFGCU-MRXNPFEDSA-N 1 0 322.412 2.407 50 30 DEEARO C[NH+](C)[C@H]1CCc2ccccc2N(C(=O)c2ccc(C#N)cn2)C1 ZINC000585122432 789708718 /nfs/dbraw/zinc/70/87/18/789708718.db2.gz FPAGPZHFHYEBET-INIZCTEOSA-N 1 0 320.396 2.476 50 30 DEEARO N#Cc1cccc(C[C@@H]2CC[C@H](C[NH+]3CCSCC3)O2)n1 ZINC000952854512 792779214 /nfs/dbraw/zinc/77/92/14/792779214.db2.gz CZYYFYZWIDZHJI-JKSUJKDBSA-N 1 0 303.431 2.092 50 30 DEEARO C[NH+]=C(NCc1ccc(C)cc1OCCOC)N[C@@H]1C[C@@H]1C ZINC000095975706 1088899435 /nfs/dbraw/zinc/89/94/35/1088899435.db2.gz DREKGLRGUBBOKS-DZGCQCFKSA-N 1 0 305.422 2.094 50 30 DEEARO CC(C)[C@@H]1CN(Cc2ccc(C#CCO)cc2)C[C@H]1[NH+](C)C ZINC000095504830 185375299 /nfs/dbraw/zinc/37/52/99/185375299.db2.gz WODSGRIEHDZBDN-RBUKOAKNSA-N 1 0 300.446 2.048 50 30 DEEARO N#Cc1ccccc1CN1CC[N@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000095517739 185376656 /nfs/dbraw/zinc/37/66/56/185376656.db2.gz SDCLPMOOSTWVML-HXUWFJFHSA-N 1 0 321.424 2.237 50 30 DEEARO C=C(Cl)C[N@H+](CC)CCC(=O)Nc1ccc(C(N)=O)cc1 ZINC000095431535 185363285 /nfs/dbraw/zinc/36/32/85/185363285.db2.gz ABCDERXRONOXEE-UHFFFAOYSA-N 1 0 309.797 2.189 50 30 DEEARO CCOC(=O)C1CCN(C(NCc2ccccc2)=[NH+]C)CC1 ZINC000075611814 355097102 /nfs/dbraw/zinc/09/71/02/355097102.db2.gz TVOGNRAJDHJIJT-UHFFFAOYSA-N 1 0 303.406 2.037 50 30 DEEARO C=CCOC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020725695 182244315 /nfs/dbraw/zinc/24/43/15/182244315.db2.gz TWBOQJBYCKAUOV-INIZCTEOSA-N 1 0 310.825 2.026 50 30 DEEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](C[C@@H](O)c2ccccc2)C1 ZINC000065531102 184360956 /nfs/dbraw/zinc/36/09/56/184360956.db2.gz MBOSVQPSDKLSQV-CRAIPNDOSA-N 1 0 322.412 2.421 50 30 DEEARO COC(=O)CC[N@@H+](Cc1ccc(C#N)cc1)C[C@H]1CCCO1 ZINC000071908326 401695613 /nfs/dbraw/zinc/69/56/13/401695613.db2.gz PMYSQYQQXZNBQF-MRXNPFEDSA-N 1 0 302.374 2.102 50 30 DEEARO COc1ccccc1CNC(NC1CCC(O)CC1)=[NH+]C1CC1 ZINC000073377258 401717475 /nfs/dbraw/zinc/71/74/75/401717475.db2.gz PKSYOEJELRKHQC-UHFFFAOYSA-N 1 0 317.433 2.196 50 30 DEEARO O=C(Cc1ccc(Cl)cc1)NCC#CC[NH+]1CCCCC1 ZINC000075164767 401753126 /nfs/dbraw/zinc/75/31/26/401753126.db2.gz WVFHLIRILAXYFP-UHFFFAOYSA-N 1 0 304.821 2.488 50 30 DEEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)CCCOc1ccccc1 ZINC000030426900 401863388 /nfs/dbraw/zinc/86/33/88/401863388.db2.gz ZKUBGQQZRZNPFW-GOSISDBHSA-N 1 0 317.433 2.442 50 30 DEEARO COc1ccccc1C(C)(C)[NH2+]CC(=O)NC1(C#N)CCCC1 ZINC000089775539 401962419 /nfs/dbraw/zinc/96/24/19/401962419.db2.gz ZOFLKHYWHVXUGA-UHFFFAOYSA-N 1 0 315.417 2.472 50 30 DEEARO CCc1nc(C)ncc1C(=O)O[C@@H](C)C#CC[NH+](CC)CC ZINC000095429446 402033310 /nfs/dbraw/zinc/03/33/10/402033310.db2.gz HZKCTHRCLKGNDV-ZDUSSCGKSA-N 1 0 303.406 2.238 50 30 DEEARO CNC(N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)=[NH+]C ZINC000095964374 402037674 /nfs/dbraw/zinc/03/76/74/402037674.db2.gz RWSUVZHYOBXBJC-ZDUSSCGKSA-N 1 0 314.355 2.075 50 30 DEEARO C#CCOc1ccccc1C[NH2+][C@H]1CCN(c2ccccn2)C1 ZINC000095990170 402044046 /nfs/dbraw/zinc/04/40/46/402044046.db2.gz TYGSPNWUHBELIU-KRWDZBQOSA-N 1 0 307.397 2.462 50 30 DEEARO CN(CC[N@H+](C)C1CCN(C)CC1)Cc1cc(F)ccc1C#N ZINC000096490446 402095723 /nfs/dbraw/zinc/09/57/23/402095723.db2.gz DIYSYTQSLMOXHI-UHFFFAOYSA-N 1 0 318.440 2.155 50 30 DEEARO Cc1ncsc1C(=O)NCC[NH2+][C@H](C)c1cccc(C#N)c1 ZINC000096493450 402096310 /nfs/dbraw/zinc/09/63/10/402096310.db2.gz OGCNGCFBKYTHDE-LLVKDONJSA-N 1 0 314.414 2.404 50 30 DEEARO Cc1ncsc1C(=O)NCC[NH2+][C@@H](C)c1cccc(C#N)c1 ZINC000096493449 402096507 /nfs/dbraw/zinc/09/65/07/402096507.db2.gz OGCNGCFBKYTHDE-NSHDSACASA-N 1 0 314.414 2.404 50 30 DEEARO CC[C@H]1Oc2ccc(/C(C)=N\O)cc2N(CCC[NH+](C)C)C1=O ZINC000061997436 402108942 /nfs/dbraw/zinc/10/89/42/402108942.db2.gz BKHYUFSMBAEXBQ-PWDRBQJJSA-N 1 0 319.405 2.341 50 30 DEEARO CCO[C@@H]1C[C@H](NC(NCc2noc(C)n2)=[NH+]C)C1(CC)CC ZINC000104315654 402202477 /nfs/dbraw/zinc/20/24/77/402202477.db2.gz RQZSUSSSCZRLOI-QWHCGFSZSA-N 1 0 323.441 2.027 50 30 DEEARO CC[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 ZINC000247962189 402579527 /nfs/dbraw/zinc/57/95/27/402579527.db2.gz PDDMAFIOKRPGPI-IAGOWNOFSA-N 1 0 312.417 2.351 50 30 DEEARO CN(C(=[NH2+])NCc1cc(F)cc(Br)c1)C1CC1 ZINC000181467840 402646766 /nfs/dbraw/zinc/64/67/66/402646766.db2.gz GUNBQTGTDGZPTE-UHFFFAOYSA-N 1 0 300.175 2.497 50 30 DEEARO CCOc1ccccc1OCC#CCN1CC[NH+](CC)CC1 ZINC000023114629 521557757 /nfs/dbraw/zinc/55/77/57/521557757.db2.gz MWHHJPYRRQTLJP-UHFFFAOYSA-N 1 0 302.418 2.105 50 30 DEEARO COc1ccc(C(=[NH2+])NOC(=O)Cc2ccccc2OC)cc1 ZINC000004845520 523367160 /nfs/dbraw/zinc/36/71/60/523367160.db2.gz NFUOEEKPIOSHOC-UHFFFAOYSA-N 1 0 314.341 2.110 50 30 DEEARO N#CCN(CC#N)C(=O)CC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000058134873 526470372 /nfs/dbraw/zinc/47/03/72/526470372.db2.gz CCDVDNONZOBWCZ-UHFFFAOYSA-N 1 0 324.428 2.207 50 30 DEEARO CC[NH+]=C(NCCN1CCC(OC)CC1)NC[C@@H]1CC=CCC1 ZINC000097021581 641615979 /nfs/dbraw/zinc/61/59/79/641615979.db2.gz BZEBVYCDLRDYKC-MRXNPFEDSA-N 1 0 322.497 2.009 50 30 DEEARO CC[NH+](CC)CCNC=C(Br)C(=O)C(F)(F)F ZINC000103419323 799470376 /nfs/dbraw/zinc/47/03/76/799470376.db2.gz CXFPBHKSBCHTGL-FPLPWBNLSA-N 1 0 317.149 2.286 50 30 DEEARO CC[NH+]=C(NCCc1nc(C)no1)NCc1sccc1C ZINC000095964273 1088886311 /nfs/dbraw/zinc/88/63/11/1088886311.db2.gz IKUJLCAMBAEVOS-UHFFFAOYSA-N 1 0 307.423 2.046 50 30 DEEARO Cc1c(C[N@H+]2CCC[C@@H](CCC(=O)N(C)C)C2)cc(C#N)n1C ZINC000072170021 191068701 /nfs/dbraw/zinc/06/87/01/191068701.db2.gz AVCJWWJSIPUWIL-HNNXBMFYSA-N 1 0 316.449 2.286 50 30 DEEARO C[NH+](C)[C@H](CNC(=O)COc1ccccc1C#N)c1ccccc1 ZINC000003382633 181013438 /nfs/dbraw/zinc/01/34/38/181013438.db2.gz DQBLDOLJYDAPJX-QGZVFWFLSA-N 1 0 323.396 2.356 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)NCc2cc(C(C)C)no2)CC1 ZINC000072285092 354900055 /nfs/dbraw/zinc/90/00/55/354900055.db2.gz JYQQHOMQDKTEPJ-UHFFFAOYSA-N 1 0 306.410 2.248 50 30 DEEARO COCC[NH+]=C(NCc1ccccc1)NCc1ccc(C)nc1 ZINC000075127731 355070269 /nfs/dbraw/zinc/07/02/69/355070269.db2.gz GFPZNZPOIBPWRO-UHFFFAOYSA-N 1 0 312.417 2.272 50 30 DEEARO C=CCc1cc(CN2CCOC[C@@H](C[NH+](C)C)C2)ccc1OC ZINC000670434988 540932651 /nfs/dbraw/zinc/93/26/51/540932651.db2.gz JNIYUOLYSZLLCU-KRWDZBQOSA-N 1 0 318.461 2.434 50 30 DEEARO C=CC[C@@]1(CO)CCC[N@H+](Cc2cnc(N3CCCC3)nc2)C1 ZINC000091519407 193067745 /nfs/dbraw/zinc/06/77/45/193067745.db2.gz XQZKHGMHGVLTTB-GOSISDBHSA-N 1 0 316.449 2.227 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C)COc2ccccc2C)CC1 ZINC000065520699 184359037 /nfs/dbraw/zinc/35/90/37/184359037.db2.gz UZMLLTYQPVAMPS-INIZCTEOSA-N 1 0 314.429 2.224 50 30 DEEARO C[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)[C@H](C)n1cccn1 ZINC000069659100 184834119 /nfs/dbraw/zinc/83/41/19/184834119.db2.gz IXSLVRIXGMCLLW-RYUDHWBXSA-N 1 0 317.418 2.384 50 30 DEEARO CCC[N@@H+]1CCC[C@@H]1C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O ZINC000329870477 404477557 /nfs/dbraw/zinc/47/75/57/404477557.db2.gz BQOYQEYTVFTCRL-LSDHHAIUSA-N 1 0 319.380 2.372 50 30 DEEARO Cc1cccc(OCc2nc(C#N)c(NCC[NH+](C)C)o2)c1 ZINC000000108765 401688075 /nfs/dbraw/zinc/68/80/75/401688075.db2.gz RCPZMLIOKSOKKV-UHFFFAOYSA-N 1 0 300.362 2.407 50 30 DEEARO CNC(NCc1cccc(C(=O)OCc2ccccc2)c1)=[NH+]C ZINC000076105894 401782798 /nfs/dbraw/zinc/78/27/98/401782798.db2.gz DUMHTOCGCQVMCT-UHFFFAOYSA-N 1 0 311.385 2.338 50 30 DEEARO C[C@@H]1C[C@@H](C)CCN1CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000078993176 401869021 /nfs/dbraw/zinc/86/90/21/401869021.db2.gz ZDHRNWFLBGNUCG-UONOGXRCSA-N 1 0 306.431 2.452 50 30 DEEARO C=C(C)C[N@@H+](CC)[C@H]1CCc2c(c(C(=O)NC)nn2CC)C1 ZINC000014751130 401813185 /nfs/dbraw/zinc/81/31/85/401813185.db2.gz HVSHEUZULUHERB-ZDUSSCGKSA-N 1 0 304.438 2.018 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N[C@H](C)Cc2c(C)noc2C)CC1 ZINC000096415560 402080893 /nfs/dbraw/zinc/08/08/93/402080893.db2.gz YCJUQYDSDCAKCB-GFCCVEGCSA-N 1 0 320.437 2.172 50 30 DEEARO CCN(CC1CCN(/C(NC)=[NH+]/C)CC1)C(=O)OC(C)(C)C ZINC000097229890 402118496 /nfs/dbraw/zinc/11/84/96/402118496.db2.gz FACOBDTWWQKFTE-UHFFFAOYSA-N 1 0 312.458 2.161 50 30 DEEARO N#Cc1ccc(-n2nc(C3CCOCC3)nc2[C@H]2CC[NH2+]C2)cc1 ZINC000097745145 402131862 /nfs/dbraw/zinc/13/18/62/402131862.db2.gz WNNNDOFKJNSYJR-HNNXBMFYSA-N 1 0 323.400 2.110 50 30 DEEARO C=CC[N@@H+](C)C[C@]1(O)CCCN(CCC2CCCCC2)C1=O ZINC000067804818 402173235 /nfs/dbraw/zinc/17/32/35/402173235.db2.gz MYXHHITUPHVKQX-GOSISDBHSA-N 1 0 308.466 2.428 50 30 DEEARO CC[C@@H](C#N)NC(=O)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000069455920 402224755 /nfs/dbraw/zinc/22/47/55/402224755.db2.gz VALALNVKOMVTJM-HOCLYGCPSA-N 1 0 303.381 2.456 50 30 DEEARO N#Cc1ccc(C[NH2+]CCNC(=O)Cc2cccc(F)c2)cc1 ZINC000069893250 402249132 /nfs/dbraw/zinc/24/91/32/402249132.db2.gz AZFLYTVEGONKCZ-UHFFFAOYSA-N 1 0 311.360 2.146 50 30 DEEARO Cc1ccccc1[C@H]1CC[N@H+](CCNC(=O)c2cc(C#N)c[nH]2)C1 ZINC000299790842 403576048 /nfs/dbraw/zinc/57/60/48/403576048.db2.gz BPIMHTARZABWLH-INIZCTEOSA-N 1 0 322.412 2.414 50 30 DEEARO Cc1nc(CN2CCCN(c3ccnc(C#N)c3)CC2)cs1 ZINC000288000981 403706585 /nfs/dbraw/zinc/70/65/85/403706585.db2.gz SAFVEIQGBJQELK-UHFFFAOYSA-N 1 0 313.430 2.431 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](Cc1cc(OC)cc(OC)c1)C1CC1 ZINC000036095123 518994056 /nfs/dbraw/zinc/99/40/56/518994056.db2.gz IUVODIFKVRRUGL-MRXNPFEDSA-N 1 0 321.417 2.232 50 30 DEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(OCC)cc2)n1 ZINC000020101068 521342628 /nfs/dbraw/zinc/34/26/28/521342628.db2.gz NBSHKMOZBZCKRN-UHFFFAOYSA-N 1 0 315.377 2.179 50 30 DEEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)Cc1cccs1 ZINC000004723509 526814245 /nfs/dbraw/zinc/81/42/45/526814245.db2.gz KEZHOXUIUNYIOY-UHFFFAOYSA-N 1 0 319.342 2.257 50 30 DEEARO CCCCCCCCCCNC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000100443963 528126761 /nfs/dbraw/zinc/12/67/61/528126761.db2.gz PCMPQYVVQCDGLT-UHFFFAOYSA-O 1 0 320.457 2.330 50 30 DEEARO C[NH+]=C(NCCc1ccc(-n2cccn2)cc1)NCc1ccoc1 ZINC000176290911 624707184 /nfs/dbraw/zinc/70/71/84/624707184.db2.gz PWZYJZUDDKWCGV-UHFFFAOYSA-N 1 0 323.400 2.373 50 30 DEEARO CC[NH+]=C(NCc1ncnn1C)N[C@@H](C)c1cccc(Cl)c1 ZINC000086651200 639045712 /nfs/dbraw/zinc/04/57/12/639045712.db2.gz WQDZPIJYALELLC-NSHDSACASA-N 1 0 320.828 2.285 50 30 DEEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1 ZINC000014742889 683849002 /nfs/dbraw/zinc/84/90/02/683849002.db2.gz HXCOFQOFEOBCEL-CQSZACIVSA-N 1 0 316.449 2.162 50 30 DEEARO CCNC(=[NH2+])N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000097021793 684054664 /nfs/dbraw/zinc/05/46/64/684054664.db2.gz AFYWPPWOWIWXHG-LBPRGKRZSA-N 1 0 301.312 2.413 50 30 DEEARO C[NH+](C)[C@@H]1CCc2ccccc2N(C(=O)c2ccc(C#N)cn2)C1 ZINC000585122433 789709385 /nfs/dbraw/zinc/70/93/85/789709385.db2.gz FPAGPZHFHYEBET-MRXNPFEDSA-N 1 0 320.396 2.476 50 30 DEEARO C#CCNC(N[C@H](C)c1cc(OC)ccc1OC)=[NH+]C1CC1 ZINC000095959861 1088885177 /nfs/dbraw/zinc/88/51/77/1088885177.db2.gz AJUVZUXOKRVKDX-GFCCVEGCSA-N 1 0 301.390 2.096 50 30 DEEARO C[NH+](C)C[C@@](C)(O)CNc1ccc(C(F)(F)F)c(C#N)c1 ZINC000097145279 185415880 /nfs/dbraw/zinc/41/58/80/185415880.db2.gz ICSVOCBMLTWQQC-ZDUSSCGKSA-N 1 0 301.312 2.302 50 30 DEEARO C[NH+](C)[C@@H](CNC(=O)COc1ccccc1C#N)c1ccccc1 ZINC000003382631 181013671 /nfs/dbraw/zinc/01/36/71/181013671.db2.gz DQBLDOLJYDAPJX-KRWDZBQOSA-N 1 0 323.396 2.356 50 30 DEEARO Cc1cc(=O)[nH]c(NN=C2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000005072784 181201065 /nfs/dbraw/zinc/20/10/65/181201065.db2.gz XGKSKNGALGEZAF-UHFFFAOYSA-N 1 0 311.389 2.142 50 30 DEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(OC)cc1)[C@@H](C)CC ZINC000169678010 355979515 /nfs/dbraw/zinc/97/95/15/355979515.db2.gz LQUAFKDRGQLOFV-DOTOQJQBSA-N 1 0 305.418 2.306 50 30 DEEARO C=C(C)COc1ccccc1C[N@H+]1[C@@H]2CC[C@H]1CNC(=O)C2 ZINC000065373580 184330502 /nfs/dbraw/zinc/33/05/02/184330502.db2.gz RBNJQJISPJADBJ-CVEARBPZSA-N 1 0 300.402 2.494 50 30 DEEARO C=CCN1C(=O)CC[C@@H]1CC[NH2+]CCOc1ccc(F)cc1 ZINC000012159760 257263485 /nfs/dbraw/zinc/26/34/85/257263485.db2.gz CKMGLRUAAKSBGI-OAHLLOKOSA-N 1 0 306.381 2.361 50 30 DEEARO CC[NH+](CC)CCC[C@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC000006933782 401734437 /nfs/dbraw/zinc/73/44/37/401734437.db2.gz XOBZZPPBXDZSFL-AWEZNQCLSA-N 1 0 323.462 2.347 50 30 DEEARO CCN(CC)C(=[NH2+])NC[C@H](c1ccc(C)cc1)N1CCOCC1 ZINC000075583781 401763467 /nfs/dbraw/zinc/76/34/67/401763467.db2.gz HQATYJONRJGEGW-QGZVFWFLSA-N 1 0 318.465 2.025 50 30 DEEARO CS[C@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@@H]1[NH+](C)C ZINC000095976757 402040224 /nfs/dbraw/zinc/04/02/24/402040224.db2.gz MKRYKPCCNDCBFH-KBPBESRZSA-N 1 0 304.419 2.068 50 30 DEEARO C[N@@H+]1CCC[C@H](N2CCN(c3c(Cl)cccc3C#N)CC2)C1 ZINC000096429513 402085499 /nfs/dbraw/zinc/08/54/99/402085499.db2.gz DPCYDSBUOVBDRL-HNNXBMFYSA-N 1 0 318.852 2.428 50 30 DEEARO N#Cc1cc(N2CC[NH+](C[C@H]3CCCO3)CC2)c2ccccc2n1 ZINC000096453200 402090718 /nfs/dbraw/zinc/09/07/18/402090718.db2.gz FEOJPNBZFZFRHJ-MRXNPFEDSA-N 1 0 322.412 2.407 50 30 DEEARO CC1(C)C[C@@H]([NH2+]CC(=O)Nc2cccc(C#N)c2)C(C)(C)O1 ZINC000097100331 402107269 /nfs/dbraw/zinc/10/72/69/402107269.db2.gz ZOHALOQQUUUVHT-CQSZACIVSA-N 1 0 301.390 2.432 50 30 DEEARO CO[C@](C)(C(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1)C1CC1 ZINC000329672922 404418484 /nfs/dbraw/zinc/41/84/84/404418484.db2.gz SRBICTGQRQUDRJ-DYVFJYSZSA-N 1 0 310.438 2.259 50 30 DEEARO C=C[C@H]1CCN(C(=O)c2cc(OC)ccc2OCCC[NH3+])C1 ZINC000426397340 405356874 /nfs/dbraw/zinc/35/68/74/405356874.db2.gz DGJLZXRHMAXRHW-ZDUSSCGKSA-N 1 0 304.390 2.071 50 30 DEEARO C=CC[N@@H+](CCCN1C(=O)NC(C)(C)C1=O)Cc1cccs1 ZINC000041626076 518774928 /nfs/dbraw/zinc/77/49/28/518774928.db2.gz GHOCSNOSQGTMNK-UHFFFAOYSA-N 1 0 321.446 2.457 50 30 DEEARO C=CC[NH2+][C@@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000026465583 518958945 /nfs/dbraw/zinc/95/89/45/518958945.db2.gz XEIABBVVEZJLGY-OAHLLOKOSA-N 1 0 302.374 2.273 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1cccc(C)c1 ZINC000036100533 518990969 /nfs/dbraw/zinc/99/09/69/518990969.db2.gz SALLGYKWJZIAQV-GOSISDBHSA-N 1 0 307.434 2.397 50 30 DEEARO C=CCOc1ccc(C[NH2+]CCCSc2nnnn2C)cc1 ZINC000004993809 519034204 /nfs/dbraw/zinc/03/42/04/519034204.db2.gz ADJKKQYQVLEUMP-UHFFFAOYSA-N 1 0 319.434 2.047 50 30 DEEARO C[NH+]=C(NCCCN(C)c1ccccc1)NCc1cc(C)on1 ZINC000083844035 684000389 /nfs/dbraw/zinc/00/03/89/684000389.db2.gz KYBGEMFTXVDNCD-UHFFFAOYSA-N 1 0 315.421 2.175 50 30 DEEARO CC[C@H](CC#N)[NH2+][C@@H](C)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000585117457 789706227 /nfs/dbraw/zinc/70/62/27/789706227.db2.gz DQRVFWXFMVUIKE-MJBXVCDLSA-N 1 0 311.426 2.293 50 30 DEEARO CC[C@H](CC#N)[NH2+][C@H](C)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000585117456 789706541 /nfs/dbraw/zinc/70/65/41/789706541.db2.gz DQRVFWXFMVUIKE-MGPQQGTHSA-N 1 0 311.426 2.293 50 30 DEEARO CC[C@H](CNC(NCc1ccon1)=[NH+]C)Oc1ccccc1 ZINC000095965034 1088889072 /nfs/dbraw/zinc/88/90/72/1088889072.db2.gz WTNWFXZOIMYYBG-CQSZACIVSA-N 1 0 302.378 2.197 50 30 DEEARO N#Cc1c(N)sc2c1CCN(C(=O)c1ccn3c[nH+]cc3c1)C2 ZINC000095449051 185368487 /nfs/dbraw/zinc/36/84/87/185368487.db2.gz HCEUAAFYUQQBEG-UHFFFAOYSA-N 1 0 323.381 2.048 50 30 DEEARO C=CCc1cc(C[NH+]2CCC(NC(C)=O)CC2)cc(OC)c1O ZINC000092669542 539427846 /nfs/dbraw/zinc/42/78/46/539427846.db2.gz SUVTXTAYKWJEFH-UHFFFAOYSA-N 1 0 318.417 2.230 50 30 DEEARO C[NH+]1CCC(C#N)(NC(=O)/C=C/c2ccc(Cl)cc2)CC1 ZINC000072269956 191092694 /nfs/dbraw/zinc/09/26/94/191092694.db2.gz UXSOMXHOBMHXQX-QPJJXVBHSA-N 1 0 303.793 2.457 50 30 DEEARO Cc1ccn(-c2ccccc2CNC(=[NH2+])N2CCSCC2)n1 ZINC000128781856 355830205 /nfs/dbraw/zinc/83/02/05/355830205.db2.gz ZFOKFCMQKYYHSM-UHFFFAOYSA-N 1 0 315.446 2.044 50 30 DEEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](C[C@H](O)c2ccccc2)C1 ZINC000225218651 356275670 /nfs/dbraw/zinc/27/56/70/356275670.db2.gz MBOSVQPSDKLSQV-YJBOKZPZSA-N 1 0 322.412 2.421 50 30 DEEARO N#Cc1cccc(C[NH2+]C[C@@H](O)COc2ccc(F)cc2)c1 ZINC000048367646 183651766 /nfs/dbraw/zinc/65/17/66/183651766.db2.gz UFLDAGLOMFXIHT-MRXNPFEDSA-N 1 0 300.333 2.227 50 30 DEEARO C[C@@H](C(=O)N(CC#N)CC#N)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000071896111 533182970 /nfs/dbraw/zinc/18/29/70/533182970.db2.gz DNURHAWPLZUBDM-INIZCTEOSA-N 1 0 324.428 2.205 50 30 DEEARO COc1ccc(CC[NH+]2CCN(c3ncccc3C#N)CC2)cc1 ZINC000071873518 401690266 /nfs/dbraw/zinc/69/02/66/401690266.db2.gz WTOMILUGFMSLKM-UHFFFAOYSA-N 1 0 322.412 2.327 50 30 DEEARO CC(C)Cc1cc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)n[nH]1 ZINC000072151115 401703429 /nfs/dbraw/zinc/70/34/29/401703429.db2.gz YZBHSKDTHKSQDW-UHFFFAOYSA-N 1 0 310.405 2.112 50 30 DEEARO C=CC[NH+]=C(NCc1nnc2n1CCC2)N[C@@H](C)c1ccccc1 ZINC000072271861 401705713 /nfs/dbraw/zinc/70/57/13/401705713.db2.gz HNTMONAOHYRCCC-AWEZNQCLSA-N 1 0 324.432 2.207 50 30 DEEARO C=CCn1c(SCC[NH2+]CCO)nnc1C1CCCCC1 ZINC000002638956 401716073 /nfs/dbraw/zinc/71/60/73/401716073.db2.gz FQPAZEFUGNZZQA-UHFFFAOYSA-N 1 0 310.467 2.186 50 30 DEEARO CNc1cc(N2CCC[C@H]2C[NH2+]Cc2cccc(C#N)c2)ncn1 ZINC000075128726 401750565 /nfs/dbraw/zinc/75/05/65/401750565.db2.gz GSRXOBGSAQCQEH-INIZCTEOSA-N 1 0 322.416 2.149 50 30 DEEARO O=C(NCC#CC[NH+]1CCCCCC1)c1ccc2c(c1)OCO2 ZINC000075164810 401753461 /nfs/dbraw/zinc/75/34/61/401753461.db2.gz POYQIDOJYGRYJG-UHFFFAOYSA-N 1 0 314.385 2.025 50 30 DEEARO Cc1nnc(N2CC[NH+](CCc3ccccc3)CC2)c(C#N)c1C ZINC000024055423 401828946 /nfs/dbraw/zinc/82/89/46/401828946.db2.gz LGSIFVLGLZTSFR-UHFFFAOYSA-N 1 0 321.428 2.330 50 30 DEEARO N#Cc1cccc(C[NH2+]C[C@@H](O)CN2CCc3ccccc3C2)c1 ZINC000030903517 401867343 /nfs/dbraw/zinc/86/73/43/401867343.db2.gz PMWPWMBZQPIJBK-HXUWFJFHSA-N 1 0 321.424 2.067 50 30 DEEARO N#Cc1ccc(C[NH2+]C[C@@H](O)CN2CCc3ccccc3C2)cc1 ZINC000048711458 402006822 /nfs/dbraw/zinc/00/68/22/402006822.db2.gz OJWSTQMTMFEPMG-HXUWFJFHSA-N 1 0 321.424 2.067 50 30 DEEARO CCO[C@H]1C[C@@H]([N@H+](C)CC(=O)N(C)CCC#N)C12CCCC2 ZINC000096419746 402082222 /nfs/dbraw/zinc/08/22/22/402082222.db2.gz METGOMVMJZDURX-CABCVRRESA-N 1 0 307.438 2.028 50 30 DEEARO N#Cc1ccccc1N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000069347795 402219024 /nfs/dbraw/zinc/21/90/24/402219024.db2.gz NULWOEQVNTZRQL-IBGZPJMESA-N 1 0 307.397 2.414 50 30 DEEARO CC[C@H](C#N)NC(=O)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000069455918 402224819 /nfs/dbraw/zinc/22/48/19/402224819.db2.gz VALALNVKOMVTJM-GDBMZVCRSA-N 1 0 303.381 2.456 50 30 DEEARO CN(C)C(=[NH+]CCC1CCN(CC(F)(F)F)CC1)N(C)C ZINC000225455882 402317752 /nfs/dbraw/zinc/31/77/52/402317752.db2.gz OKQJCIBWYSNXLM-UHFFFAOYSA-N 1 0 308.392 2.130 50 30 DEEARO C[C@@H]1C[N@H+](CCCC(=O)Nc2ccc(C#N)cc2)CCCO1 ZINC000243893752 402446478 /nfs/dbraw/zinc/44/64/78/402446478.db2.gz ATTCESDDHGLAPQ-CQSZACIVSA-N 1 0 301.390 2.388 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccccc1F)C[C@H]1CCCO1 ZINC000245326122 402453436 /nfs/dbraw/zinc/45/34/36/402453436.db2.gz DFTFQIMCPQICJV-IAGOWNOFSA-N 1 0 323.408 2.370 50 30 DEEARO CCN1CC[NH+](C[C@H](C)CNc2ccc(C#N)cc2F)CC1 ZINC000189445785 402537686 /nfs/dbraw/zinc/53/76/86/402537686.db2.gz BTULBGTYXWWIRO-CQSZACIVSA-N 1 0 304.413 2.383 50 30 DEEARO C[C@]1(O)CCOC2(CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000257189276 402701419 /nfs/dbraw/zinc/70/14/19/402701419.db2.gz IDGRSQYKTORPCQ-KRWDZBQOSA-N 1 0 300.402 2.454 50 30 DEEARO C[C@@H]1C[N@@H+](CCC(=O)Nc2cccc(F)c2)C[C@H](C)N1CC#N ZINC000585115953 405870266 /nfs/dbraw/zinc/87/02/66/405870266.db2.gz BBTMGBQWKRERNA-OKILXGFUSA-N 1 0 318.396 2.072 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@H](C)COc2cccc(C)c2)CC1 ZINC000058290818 518267395 /nfs/dbraw/zinc/26/73/95/518267395.db2.gz ZWNUIMRJUNDOHG-MRXNPFEDSA-N 1 0 314.429 2.224 50 30 DEEARO C#CCOc1ccccc1C[NH2+]CCc1nnc2ccccn21 ZINC000023732034 518333088 /nfs/dbraw/zinc/33/30/88/518333088.db2.gz SRSKWIPJTYZAKS-UHFFFAOYSA-N 1 0 306.369 2.074 50 30 DEEARO C=CCS(=O)(=O)NC[C@@H]1CC[N@@H+](Cc2ccc(C)c(C)c2)C1 ZINC000067675409 519076237 /nfs/dbraw/zinc/07/62/37/519076237.db2.gz YAYOUFJJNVBYQU-KRWDZBQOSA-N 1 0 322.474 2.231 50 30 DEEARO CC[NH+]=C(NCc1noc(C)n1)N(C)Cc1sccc1C ZINC000088923303 684019147 /nfs/dbraw/zinc/01/91/47/684019147.db2.gz QDWMQUBAQYQWFD-UHFFFAOYSA-N 1 0 307.423 2.345 50 30 DEEARO CCCNC(NCc1cccc(COCCOCC)c1)=[NH+]C ZINC000095397051 684052945 /nfs/dbraw/zinc/05/29/45/684052945.db2.gz VKJZQPXKIDAVNI-UHFFFAOYSA-N 1 0 307.438 2.315 50 30 DEEARO CCN(CC)[C@H](CNC(=[NH2+])N1CCSCC1)c1ccco1 ZINC000097001327 684054896 /nfs/dbraw/zinc/05/48/96/684054896.db2.gz CSZYGVXDYWCDHH-CYBMUJFWSA-N 1 0 310.467 2.026 50 30 DEEARO C[NH+]=C(NCc1cc(OC)ccc1OC(F)F)NCC1CC1 ZINC000097021937 684054939 /nfs/dbraw/zinc/05/49/39/684054939.db2.gz ZAQWMKCTTROFEU-UHFFFAOYSA-N 1 0 313.348 2.372 50 30 DEEARO C[NH+]=C(NCc1ccc(C)cc1OCCOC)N[C@@H]1C[C@H]1C ZINC000095975708 1088899571 /nfs/dbraw/zinc/89/95/71/1088899571.db2.gz DREKGLRGUBBOKS-UKRRQHHQSA-N 1 0 305.422 2.094 50 30 DEEARO C=CCn1ncc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]cn3)C2)c1C ZINC000820505274 1090550497 /nfs/dbraw/zinc/55/04/97/1090550497.db2.gz LCOPYESHRKBDGO-CQSZACIVSA-N 1 0 313.405 2.253 50 30 DEEARO CCC#CC[NH+]1CCC(CNC(=O)c2oc(C)nc2C)CC1 ZINC000822523030 1090634990 /nfs/dbraw/zinc/63/49/90/1090634990.db2.gz LVDZPZHPPJLXKL-UHFFFAOYSA-N 1 0 303.406 2.147 50 30 DEEARO C=CC[N@H+]1CCCN(C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000072252709 191086950 /nfs/dbraw/zinc/08/69/50/191086950.db2.gz ZJKQJHRPFGQELC-UHFFFAOYSA-N 1 0 304.390 2.038 50 30 DEEARO C[NH+](C)Cc1ccccc1CNC(=O)N1CCC(C#N)CC1 ZINC000060977450 354622391 /nfs/dbraw/zinc/62/23/91/354622391.db2.gz LLLKLGPCKJVTKE-UHFFFAOYSA-N 1 0 300.406 2.193 50 30 DEEARO CCCN1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1ccccc1C ZINC000004961991 181180053 /nfs/dbraw/zinc/18/00/53/181180053.db2.gz NHFKPYBBBQNBMN-SFHVURJKSA-O 1 0 324.404 2.215 50 30 DEEARO CC(C)(C)Sc1cc(CNC(=[NH2+])N2CCOCC2)ccn1 ZINC000097232832 355703093 /nfs/dbraw/zinc/70/30/93/355703093.db2.gz KXARWFNOSYRORN-UHFFFAOYSA-N 1 0 308.451 2.119 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)NC[C@@](C)(O)C2CCCCC2)CC1 ZINC000188692422 200289314 /nfs/dbraw/zinc/28/93/14/200289314.db2.gz DMDBGUKPOVWCGN-GOSISDBHSA-N 1 0 323.481 2.267 50 30 DEEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Cl)cc2Cl)n1 ZINC000018128691 182094064 /nfs/dbraw/zinc/09/40/64/182094064.db2.gz ZIAUOHQKAVWXQM-UHFFFAOYSA-N 1 0 312.160 2.443 50 30 DEEARO [NH2+]=C(Nc1ccc(Cl)cc1)Nc1nc2c(c(=O)[nH]1)CCCC2 ZINC000020064252 182184826 /nfs/dbraw/zinc/18/48/26/182184826.db2.gz LVQSTYWRPNNVPL-UHFFFAOYSA-N 1 0 317.780 2.360 50 30 DEEARO CN(c1ncccc1C#N)C1CC[NH+](CCc2ccccn2)CC1 ZINC000058310941 184103742 /nfs/dbraw/zinc/10/37/42/184103742.db2.gz OCFSWPQGILDCBM-UHFFFAOYSA-N 1 0 321.428 2.492 50 30 DEEARO Cc1noc(C)c1C[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065474187 184351306 /nfs/dbraw/zinc/35/13/06/184351306.db2.gz AUMBSUWTZGZFKO-AWEZNQCLSA-N 1 0 311.389 2.492 50 30 DEEARO N#Cc1cccc(OCC[N@@H+]2CCCC[C@H]2Cn2cncn2)c1 ZINC000071876403 401690738 /nfs/dbraw/zinc/69/07/38/401690738.db2.gz ADJQARSCDMRQHO-INIZCTEOSA-N 1 0 311.389 2.083 50 30 DEEARO C=CCNC(=O)C[N@@H+](C)C1CCN(c2ccc(F)cc2)CC1 ZINC000072666670 401711542 /nfs/dbraw/zinc/71/15/42/401711542.db2.gz OBNSAUCDPIFUCT-UHFFFAOYSA-N 1 0 305.397 2.029 50 30 DEEARO C=CC(C)(C)OC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012421369 401785830 /nfs/dbraw/zinc/78/58/30/401785830.db2.gz DERYLFOZHMDXEH-QGZVFWFLSA-N 1 0 304.434 2.151 50 30 DEEARO C=CCNc1ccc(C(=O)NCC[C@@H]2CCCC[N@H+]2C)cn1 ZINC000015070348 401815695 /nfs/dbraw/zinc/81/56/95/401815695.db2.gz CRIAKINDFOGEBF-HNNXBMFYSA-N 1 0 302.422 2.284 50 30 DEEARO C=C(C)C[NH+]1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000050507722 402028566 /nfs/dbraw/zinc/02/85/66/402028566.db2.gz VXFDUTKRIXJONJ-UHFFFAOYSA-N 1 0 320.433 2.406 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N[C@H](C)C[C@@H](O)c2ccco2)CC1 ZINC000096468917 402092982 /nfs/dbraw/zinc/09/29/82/402092982.db2.gz ZJOSRJXNTBFTEF-UKRRQHHQSA-N 1 0 321.421 2.041 50 30 DEEARO Cc1ncsc1C[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000096489675 402096021 /nfs/dbraw/zinc/09/60/21/402096021.db2.gz CUZOHDARVQUIQK-UHFFFAOYSA-N 1 0 313.430 2.431 50 30 DEEARO CC[N@H+](CCC(=O)N(CC#N)CC#N)[C@@H](C)c1ccc(F)cc1 ZINC000058342397 402100386 /nfs/dbraw/zinc/10/03/86/402100386.db2.gz MNEMLJMIBRXUQH-AWEZNQCLSA-N 1 0 316.380 2.474 50 30 DEEARO C=C(C)C[NH+]1CCC(NC(=O)Nc2ccc(N(C)C)nc2)CC1 ZINC000069658696 402236920 /nfs/dbraw/zinc/23/69/20/402236920.db2.gz BOJKSDXRGYREHJ-UHFFFAOYSA-N 1 0 317.437 2.310 50 30 DEEARO C=CCNC(NCc1cccc(C(=O)N2CCCC2)c1)=[NH+]CC ZINC000071804101 402280000 /nfs/dbraw/zinc/28/00/00/402280000.db2.gz JJDUXIVLXLHPDE-UHFFFAOYSA-N 1 0 314.433 2.164 50 30 DEEARO C[C@H]1CN(c2ccc(C#N)cn2)CC[N@@H+]1C[C@@H](O)c1ccccc1 ZINC000229336694 402342060 /nfs/dbraw/zinc/34/20/60/402342060.db2.gz HFWSWSYULWDHEM-MAUKXSAKSA-N 1 0 322.412 2.197 50 30 DEEARO CCO[C@@H]1C[C@](CO)([NH2+]Cc2ccc(C#N)cc2F)C1(C)C ZINC000186579907 402443771 /nfs/dbraw/zinc/44/37/71/402443771.db2.gz IZFTVVCVCSFWQG-NVXWUHKLSA-N 1 0 306.381 2.353 50 30 DEEARO N=C(N)NN=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000254571133 402671154 /nfs/dbraw/zinc/67/11/54/402671154.db2.gz RCXPUJWOBYOJJW-UHFFFAOYSA-N 1 0 310.386 2.418 50 30 DEEARO COC[C@]1(C(=O)OC)CCCCN1Cc1ccc(C#N)cc1 ZINC000585133398 405875053 /nfs/dbraw/zinc/87/50/53/405875053.db2.gz GYMSRVOSIIINFW-KRWDZBQOSA-N 1 0 302.374 2.102 50 30 DEEARO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)cc1OC ZINC000018222891 274103479 /nfs/dbraw/zinc/10/34/79/274103479.db2.gz ISZGXSVHELKOIV-UHFFFAOYSA-N 1 0 324.384 2.208 50 30 DEEARO C=CCN1CC2(CCC1=O)CC[NH+](C[C@@H]1CCCCO1)CC2 ZINC000091745928 275427334 /nfs/dbraw/zinc/42/73/34/275427334.db2.gz LZSDEAWIDMEERJ-INIZCTEOSA-N 1 0 306.450 2.446 50 30 DEEARO CCN1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1c(C)cccc1C ZINC000004961990 276146067 /nfs/dbraw/zinc/14/60/67/276146067.db2.gz QXWGXAZZEIICQI-GOSISDBHSA-O 1 0 324.404 2.133 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C)Cc2ccccc2F)CC1 ZINC000058290621 518269376 /nfs/dbraw/zinc/26/93/76/518269376.db2.gz PONHMXIQGSOWIN-AWEZNQCLSA-N 1 0 302.393 2.218 50 30 DEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(OC)cc1)[C@H](C)CC ZINC000036102261 518303852 /nfs/dbraw/zinc/30/38/52/518303852.db2.gz LQUAFKDRGQLOFV-WBVHZDCISA-N 1 0 305.418 2.306 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccccc1F ZINC000036096282 518984779 /nfs/dbraw/zinc/98/47/79/518984779.db2.gz LTDHRBZEYPSMRE-INIZCTEOSA-N 1 0 311.397 2.228 50 30 DEEARO CC[N@@H+](CC#C[C@@](O)(c1ccccc1)C1CCCC1)CCO ZINC000067319138 520297627 /nfs/dbraw/zinc/29/76/27/520297627.db2.gz WTJOTEHMBAIEPN-LJQANCHMSA-N 1 0 301.430 2.382 50 30 DEEARO CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C[n+]1ccccc1 ZINC000008394332 523185673 /nfs/dbraw/zinc/18/56/73/523185673.db2.gz XTAVTXFUNRCPDN-UHFFFAOYSA-N 1 0 320.756 2.194 50 30 DEEARO COc1cccc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)c1OC ZINC000006064053 525838286 /nfs/dbraw/zinc/83/82/86/525838286.db2.gz LHFCIXQEOXOEBN-UHFFFAOYSA-N 1 0 314.341 2.490 50 30 DEEARO CO[C@@H](C(=O)NCC1([NH+]2CCCCC2)CCOCC1)C1CC1 ZINC000328588958 563929758 /nfs/dbraw/zinc/92/97/58/563929758.db2.gz VDCKZLMAJVKGSY-OAHLLOKOSA-N 1 0 310.438 2.403 50 30 DEEARO Cc1ccc(C2[N+](=O)[C@@]3(CCCCC3=NO)N(O)C2(C)C)o1 ZINC000885816329 691944787 /nfs/dbraw/zinc/94/47/87/691944787.db2.gz DRHZEMHEGIGUOT-HNNXBMFYSA-N 1 0 307.350 2.471 50 30 DEEARO N#Cc1cc(N2CC[NH+](C[C@@H]3CCCO3)CC2)nc2ccccc12 ZINC000075094667 721917549 /nfs/dbraw/zinc/91/75/49/721917549.db2.gz XQIDHZAJHGFGCU-INIZCTEOSA-N 1 0 322.412 2.407 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC3(CCC[N@H+]3C)CC2)N=N1 ZINC000952880199 792794651 /nfs/dbraw/zinc/79/46/51/792794651.db2.gz JMZRTWRMNRASPO-UHFFFAOYSA-N 1 0 302.422 2.429 50 30 DEEARO C#CCCC1(CCC(=O)N2CCCC23CC[NH+](C)CC3)N=N1 ZINC000952880775 792794763 /nfs/dbraw/zinc/79/47/63/792794763.db2.gz IERKAJTUULVAGK-UHFFFAOYSA-N 1 0 302.422 2.429 50 30 DEEARO C#CCCC1(CCC(=O)N[C@H]2CCC[N@@H+]3CCCC[C@@H]23)N=N1 ZINC000952881149 792796023 /nfs/dbraw/zinc/79/60/23/792796023.db2.gz LAJWLGLGLACNLF-GJZGRUSLSA-N 1 0 302.422 2.475 50 30 DEEARO C[C@@H]([NH2+]C1CCN(c2ccc(C#N)cn2)CC1)C1CCOCC1 ZINC000095421721 185360830 /nfs/dbraw/zinc/36/08/30/185360830.db2.gz BOVDYIFNTWTBDP-CQSZACIVSA-N 1 0 314.433 2.327 50 30 DEEARO C[NH+]=C(NCc1ccco1)NCc1cccc2c1OCCCO2 ZINC000241634642 530039149 /nfs/dbraw/zinc/03/91/49/530039149.db2.gz PNZGKTDTGGYRBO-UHFFFAOYSA-N 1 0 315.373 2.306 50 30 DEEARO O=C(C[n+]1ccccc1)c1cccc(I)c1 ZINC000001885716 180900654 /nfs/dbraw/zinc/90/06/54/180900654.db2.gz VTEVBDCBGWFQIQ-UHFFFAOYSA-N 1 0 324.141 2.462 50 30 DEEARO CC[NH+]=C(NCc1noc(C)n1)NCc1ccc(C)c(F)c1 ZINC000083151185 355463737 /nfs/dbraw/zinc/46/37/37/355463737.db2.gz FFBMXGHPCWLKQM-UHFFFAOYSA-N 1 0 305.357 2.081 50 30 DEEARO O/N=C\c1cn(C[C@H](O)C[NH+]2CCCCC2)c2ccccc12 ZINC000005520995 181253213 /nfs/dbraw/zinc/25/32/13/181253213.db2.gz RCHXEHJSGPDKPH-YQYFLZKSSA-N 1 0 301.390 2.296 50 30 DEEARO CN(C(=[NH2+])NC[C@H]1CCCCN1C(=O)OC(C)(C)C)C1CC1 ZINC000225574420 356276604 /nfs/dbraw/zinc/27/66/04/356276604.db2.gz WUAFONFOJKSHKZ-CYBMUJFWSA-N 1 0 310.442 2.185 50 30 DEEARO Cc1cc(C#N)c(NCCC[N@@H+]2CCC[C@@H](CO)C2)nc1C ZINC000670455252 540936433 /nfs/dbraw/zinc/93/64/33/540936433.db2.gz RLIZPSLYIQQAGB-OAHLLOKOSA-N 1 0 302.422 2.076 50 30 DEEARO O=C(C[n+]1ccc2ccccc2c1)c1ccc2c(c1)NC(=O)CO2 ZINC000006671077 181368688 /nfs/dbraw/zinc/36/86/88/181368688.db2.gz JYOUZGVUXCYSPF-UHFFFAOYSA-O 1 0 319.340 2.341 50 30 DEEARO CC(C)n1cc(C#N)c(NC(=O)N2C[C@H]3CCC[N@@H+]3C[C@H]2C)n1 ZINC000093092472 193203563 /nfs/dbraw/zinc/20/35/63/193203563.db2.gz TYFWFOQHCYAQQP-TZMCWYRMSA-N 1 0 316.409 2.036 50 30 DEEARO N#Cc1ccc(CSCC(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)cc1 ZINC000058179468 184084788 /nfs/dbraw/zinc/08/47/88/184084788.db2.gz BPSSVSUBAUYOIS-OAHLLOKOSA-N 1 0 315.442 2.144 50 30 DEEARO CC(C)[NH2+]C1CCN([C@H](C)C(=O)Nc2ccccc2C#N)CC1 ZINC000058429661 184117276 /nfs/dbraw/zinc/11/72/76/184117276.db2.gz XZEJIFOKJXPWTG-CQSZACIVSA-N 1 0 314.433 2.348 50 30 DEEARO C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)CN1CCC[N@@H+](C)CC1 ZINC000065395550 184335219 /nfs/dbraw/zinc/33/52/19/184335219.db2.gz MTVFIIXIVCDYIJ-QZTJIDSGSA-N 1 0 317.477 2.302 50 30 DEEARO Cc1noc(C)c1C[N@@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000065512243 184357604 /nfs/dbraw/zinc/35/76/04/184357604.db2.gz AHRJAVQYGDOKHQ-OAHLLOKOSA-N 1 0 311.389 2.492 50 30 DEEARO COc1ccccc1CNC(=O)C[n+]1ccc2ccccc2c1 ZINC000003301985 401723984 /nfs/dbraw/zinc/72/39/84/401723984.db2.gz YKPKHEUVKCKJFW-UHFFFAOYSA-O 1 0 307.373 2.452 50 30 DEEARO C[N@@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)CCO ZINC000006546299 401731631 /nfs/dbraw/zinc/73/16/31/401731631.db2.gz PBFHUYOPSYOOOF-UHFFFAOYSA-N 1 0 309.409 2.240 50 30 DEEARO N#CCCN(CCC#N)C(=O)C[N@@H+]1CCS[C@@H]2CCCC[C@@H]21 ZINC000075108149 401749517 /nfs/dbraw/zinc/74/95/17/401749517.db2.gz ZIPDLWIQAXBIGL-LSDHHAIUSA-N 1 0 320.462 2.002 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N(C)[C@@H](C)c2cccnc2)CC1 ZINC000071882569 401691614 /nfs/dbraw/zinc/69/16/14/401691614.db2.gz HXADZJUFZHKTBB-AWEZNQCLSA-N 1 0 302.422 2.434 50 30 DEEARO c1nnc2ccc(N=NC3CC[NH+](Cc4ccccc4)CC3)nn12 ZINC000000550011 401701218 /nfs/dbraw/zinc/70/12/18/401701218.db2.gz CFJDDWPPQTYMLG-UHFFFAOYSA-N 1 0 321.388 2.188 50 30 DEEARO Cc1ccc(NC(=[NH2+])NC[C@H](C(C)C)N2CCOCC2)cc1 ZINC000072272422 401705715 /nfs/dbraw/zinc/70/57/15/401705715.db2.gz YPMRJNKQOCSAIN-MRXNPFEDSA-N 1 0 304.438 2.078 50 30 DEEARO CCN(CC)C(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1 ZINC000001726171 401710486 /nfs/dbraw/zinc/71/04/86/401710486.db2.gz OUBXVLDXPSBLFM-UHFFFAOYSA-O 1 0 312.393 2.095 50 30 DEEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000012421467 401785898 /nfs/dbraw/zinc/78/58/98/401785898.db2.gz UPMWKRCNVAHMBF-MAUKXSAKSA-N 1 0 311.466 2.180 50 30 DEEARO N#Cc1cccnc1NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000025280618 401832457 /nfs/dbraw/zinc/83/24/57/401832457.db2.gz CXHNGURSTGHQLA-UHFFFAOYSA-N 1 0 321.428 2.183 50 30 DEEARO N#Cc1cccc(C[NH2+]Cc2cccnc2N2CCOCC2)c1 ZINC000030901541 401866449 /nfs/dbraw/zinc/86/64/49/401866449.db2.gz CPIPZOBNCAVQIJ-UHFFFAOYSA-N 1 0 308.385 2.080 50 30 DEEARO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)c1cccc(O)c1 ZINC000097236561 402119086 /nfs/dbraw/zinc/11/90/86/402119086.db2.gz LZAXUENPCCQHRK-UHFFFAOYSA-N 1 0 323.396 2.468 50 30 DEEARO CCO[C@@H]1C[C@@H](NC(NCc2noc(C)n2)=[NH+]C)C1(CC)CC ZINC000104315649 402202827 /nfs/dbraw/zinc/20/28/27/402202827.db2.gz RQZSUSSSCZRLOI-CHWSQXEVSA-N 1 0 323.441 2.027 50 30 DEEARO C=CCn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)cn1 ZINC000071750046 402276338 /nfs/dbraw/zinc/27/63/38/402276338.db2.gz OJNXJICSRWMWEB-SWLSCSKDSA-N 1 0 320.400 2.276 50 30 DEEARO N#Cc1cccc(CNC(=O)N2CCC[C@@H]2C[NH+]2CCCC2)c1 ZINC000071857244 402288760 /nfs/dbraw/zinc/28/87/60/402288760.db2.gz LZUIYPRELRMJIQ-QGZVFWFLSA-N 1 0 312.417 2.328 50 30 DEEARO C=CCNC(=O)[C@H](C)N(C)Cc1nc2cc(Cl)ccc2[nH]1 ZINC000244874919 402451173 /nfs/dbraw/zinc/45/11/73/402451173.db2.gz XJOIHMJGAQKGPR-JTQLQIEISA-N 1 0 306.797 2.339 50 30 DEEARO N#Cc1ccccc1C[N@H+]1CCC[C@H](c2ccn(CCO)n2)C1 ZINC000426517557 405365842 /nfs/dbraw/zinc/36/58/42/405365842.db2.gz IYVAKKXGCQMKRB-KRWDZBQOSA-N 1 0 310.401 2.127 50 30 DEEARO N#Cc1ccc(NCCN2CC[NH+](Cc3ccccc3)CC2)nc1 ZINC000028740088 262525421 /nfs/dbraw/zinc/52/54/21/262525421.db2.gz ZDIGQBLTCKFVLL-UHFFFAOYSA-N 1 0 321.428 2.183 50 30 DEEARO C[NH+]=C(NCCCOC1CCCCC1)NC[C@@H](O)c1ccco1 ZINC000095397712 684052807 /nfs/dbraw/zinc/05/28/07/684052807.db2.gz DLCYOUTWJDVAMY-OAHLLOKOSA-N 1 0 323.437 2.217 50 30 DEEARO C=CC[N@@H+]1CC[C@@H](CNC(=O)CCn2cnc3ccccc32)C1 ZINC000952961074 792806170 /nfs/dbraw/zinc/80/61/70/792806170.db2.gz HAQXWVMICRIZOR-HNNXBMFYSA-N 1 0 312.417 2.051 50 30 DEEARO c1coc(CNC(NCCCOC[C@@H]2CCCO2)=[NH+]C2CC2)c1 ZINC000095948105 1088865987 /nfs/dbraw/zinc/86/59/87/1088865987.db2.gz LPXZOCNTCGWMFZ-INIZCTEOSA-N 1 0 321.421 2.063 50 30 DEEARO C[NH+](C)CCCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 ZINC000009184126 282087857 /nfs/dbraw/zinc/08/78/57/282087857.db2.gz MVFGJZQWWXOYBK-UHFFFAOYSA-N 1 0 320.462 2.474 50 30 DEEARO CC[NH+]=C(NCCCOCC)NCc1c(C)nn(CC)c1C ZINC000095397050 185353222 /nfs/dbraw/zinc/35/32/22/185353222.db2.gz XAVRRQLCAJTLBK-UHFFFAOYSA-N 1 0 309.458 2.002 50 30 DEEARO C=C(Br)CN(C)C1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000095431997 185363400 /nfs/dbraw/zinc/36/34/00/185363400.db2.gz IHAHZFYABJQOSV-CYBMUJFWSA-N 1 0 317.271 2.328 50 30 DEEARO Cc1oc(NC(=O)C[NH2+][C@H](C)[C@H](C)n2cccn2)c(C#N)c1C ZINC000084061182 539392487 /nfs/dbraw/zinc/39/24/87/539392487.db2.gz HPUGSLZKSIMFJI-NEPJUHHUSA-N 1 0 315.377 2.142 50 30 DEEARO CC[C@@H](C)NC(=O)c1cccc(C[NH+]=C(N(C)C)N(C)C)c1 ZINC000072272478 191095783 /nfs/dbraw/zinc/09/57/83/191095783.db2.gz VMWIDXQVNQQTJG-CYBMUJFWSA-N 1 0 304.438 2.194 50 30 DEEARO CNc1cc(N2CCC[C@H]2C[NH2+]Cc2ccc(C#N)cc2)ncn1 ZINC000072276610 191098772 /nfs/dbraw/zinc/09/87/72/191098772.db2.gz RXLROIGDBISPLO-INIZCTEOSA-N 1 0 322.416 2.149 50 30 DEEARO CC12CN3CC(C[N@H+](C1)CC3)C2=NN=Cc1ccc(Cl)cc1 ZINC000000993544 353990610 /nfs/dbraw/zinc/99/06/10/353990610.db2.gz FNCVLORTOQACTM-UHFFFAOYSA-N 1 0 316.836 2.382 50 30 DEEARO C=CCc1cc(OC)ccc1OCCOCC[NH2+]CCCOC ZINC000004845525 181162558 /nfs/dbraw/zinc/16/25/58/181162558.db2.gz RQOWKEAPLMJRRE-UHFFFAOYSA-N 1 0 323.433 2.445 50 30 DEEARO COc1ccc(CC(=O)NCC#CC[NH+](C(C)C)C(C)C)cc1 ZINC000075164476 191437189 /nfs/dbraw/zinc/43/71/89/191437189.db2.gz PBBZVZNCZFIGGD-UHFFFAOYSA-N 1 0 316.445 2.476 50 30 DEEARO CCNC(N[C@H]1CCN(c2ccccc2OC(F)F)C1)=[NH+]C ZINC000170656258 355991044 /nfs/dbraw/zinc/99/10/44/355991044.db2.gz BITRDGPHIAWUES-NSHDSACASA-N 1 0 312.364 2.052 50 30 DEEARO Cc1[nH]c(C[NH+]2CCC3(CC2)CCNC(=O)CC3)cc1C#N ZINC000584888290 357326326 /nfs/dbraw/zinc/32/63/26/357326326.db2.gz WEALYFKPYXFEHW-UHFFFAOYSA-N 1 0 300.406 2.077 50 30 DEEARO CNC(=[NH2+])SCc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000007286481 181452203 /nfs/dbraw/zinc/45/22/03/181452203.db2.gz XRLVGSHMQVKIRK-ZETCQYMHSA-N 1 0 322.459 2.287 50 30 DEEARO N#CCCN(CCC#N)C(=O)C[N@@H+]1CCS[C@@H]2CCCC[C@H]21 ZINC000075108144 401749170 /nfs/dbraw/zinc/74/91/70/401749170.db2.gz ZIPDLWIQAXBIGL-HUUCEWRRSA-N 1 0 320.462 2.002 50 30 DEEARO C=CCCC(=O)N[C@H](C)C[NH+]1CCN(c2ccccc2)CC1 ZINC000072295388 401707877 /nfs/dbraw/zinc/70/78/77/401707877.db2.gz DIJJMJAUVCGBOE-MRXNPFEDSA-N 1 0 301.434 2.280 50 30 DEEARO N#CC1(c2ccccc2)CCC([NH2+][C@H]2CCS(=O)(=O)C2)CC1 ZINC000008328874 401752035 /nfs/dbraw/zinc/75/20/35/401752035.db2.gz PNBGXURHEOBTIP-CGZBRXJRSA-N 1 0 318.442 2.167 50 30 DEEARO COc1nccc(N2CCCN(c3cc[nH+]c(C)c3)CC2)c1C#N ZINC000077388002 401813550 /nfs/dbraw/zinc/81/35/50/401813550.db2.gz MIIBEXFYSKVUCH-UHFFFAOYSA-N 1 0 323.400 2.382 50 30 DEEARO CSc1nc(N)nc(SCC[NH+]2CCCCC2)c1C#N ZINC000039932443 401924483 /nfs/dbraw/zinc/92/44/83/401924483.db2.gz DBBLAFLJQRLOPK-UHFFFAOYSA-N 1 0 309.464 2.230 50 30 DEEARO C[C@@](C#N)(NC(=O)C[N@H+](C[C@@H]1CCCO1)C1CCCC1)C1CC1 ZINC000089368577 401943305 /nfs/dbraw/zinc/94/33/05/401943305.db2.gz ONLLNZBSUUKRFP-WMZOPIPTSA-N 1 0 319.449 2.218 50 30 DEEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCc3sccc3C2)cc1 ZINC000071793320 402277962 /nfs/dbraw/zinc/27/79/62/402277962.db2.gz UNAJYCKWVVYZLT-OAHLLOKOSA-N 1 0 314.410 2.418 50 30 DEEARO CN(C(=O)c1cc(C#N)cn1C)[C@@H](C[NH+](C)C)c1ccccc1 ZINC000215328304 402282220 /nfs/dbraw/zinc/28/22/20/402282220.db2.gz CJUJJPBATDSPKD-KRWDZBQOSA-N 1 0 310.401 2.272 50 30 DEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCc1ccccc1OC ZINC000299775036 403571773 /nfs/dbraw/zinc/57/17/73/403571773.db2.gz KKEDIEDPTIQEIL-INIZCTEOSA-N 1 0 302.418 2.394 50 30 DEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCc1ccccc1OC ZINC000299775038 403571881 /nfs/dbraw/zinc/57/18/81/403571881.db2.gz KKEDIEDPTIQEIL-MRXNPFEDSA-N 1 0 302.418 2.394 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cc(C)ccc1C ZINC000036097365 518985690 /nfs/dbraw/zinc/98/56/90/518985690.db2.gz NCYYBEGYROOPJZ-SFHVURJKSA-N 1 0 307.434 2.315 50 30 DEEARO C[NH+]=C(NCCC1=CCOCC1)NC[C@@H]1CCO[C@@H]1C(C)(C)C ZINC000095437106 526412645 /nfs/dbraw/zinc/41/26/45/526412645.db2.gz FBNCGESCSXBRBP-HOTGVXAUSA-N 1 0 323.481 2.339 50 30 DEEARO CC[C@H](CNC(NCC1(C)COC1)=[NH+]C)Oc1cccc(F)c1 ZINC000097021624 684054840 /nfs/dbraw/zinc/05/48/40/684054840.db2.gz CUVXRCDXZKNAFI-CQSZACIVSA-N 1 0 323.412 2.185 50 30 DEEARO COCC1CC[NH+](CCOc2ccc(C#N)cc2OC)CC1 ZINC000072293943 191110184 /nfs/dbraw/zinc/11/01/84/191110184.db2.gz ALWOUMRHJHJODH-UHFFFAOYSA-N 1 0 304.390 2.304 50 30 DEEARO N#Cc1c(N)[n+](=O)c2cc(NC3CCCCC3)c(F)cc2n1O ZINC000019932287 354045122 /nfs/dbraw/zinc/04/51/22/354045122.db2.gz HPSVXJXHYYFBQL-UHFFFAOYSA-N 1 0 318.332 2.131 50 30 DEEARO C=CCNC(NC[C@@H]1CCN(CC(F)(F)F)C1)=[NH+]CCCC ZINC000075583359 355094830 /nfs/dbraw/zinc/09/48/30/355094830.db2.gz NKTQAGABVQPAQG-ZDUSSCGKSA-N 1 0 320.403 2.392 50 30 DEEARO CCS(=O)(=O)c1ccc(CNC(=[NH2+])N2CCC[C@@H](C)C2)cc1 ZINC000097231454 355703032 /nfs/dbraw/zinc/70/30/32/355703032.db2.gz IYBQNVQZWQDXRP-CYBMUJFWSA-N 1 0 323.462 2.027 50 30 DEEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](c3[nH]ccc3C(N)=O)C2)c1 ZINC000169789281 355983942 /nfs/dbraw/zinc/98/39/42/355983942.db2.gz WRPGEEVYZVHMAS-OAHLLOKOSA-N 1 0 308.385 2.365 50 30 DEEARO C=CCc1cc(C(=O)N2CC[C@H](C[NH+](C)C)C2)ccc1OC ZINC000584889780 357326741 /nfs/dbraw/zinc/32/67/41/357326741.db2.gz MQWDHAMZCXSPIP-CQSZACIVSA-N 1 0 302.418 2.447 50 30 DEEARO CC(C)c1ccc(C#N)c(NCCC[N@@H+]2CCC[C@@H](O)C2)n1 ZINC000670437750 540933286 /nfs/dbraw/zinc/93/32/86/540933286.db2.gz BEPAATJIZZJDGR-OAHLLOKOSA-N 1 0 302.422 2.335 50 30 DEEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2cccc(OCCO)c2)C1 ZINC000091536497 193071098 /nfs/dbraw/zinc/07/10/98/193071098.db2.gz ATYZCKRMQGMVRA-GOSISDBHSA-N 1 0 305.418 2.208 50 30 DEEARO [NH3+]CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000019798256 182150711 /nfs/dbraw/zinc/15/07/11/182150711.db2.gz JIGSKYYDAIMZKR-INIZCTEOSA-N 1 0 322.364 2.224 50 30 DEEARO CC(C)C[NH+]1CCC(NC(=O)NCc2cccc(C#N)c2)CC1 ZINC000045463016 183510254 /nfs/dbraw/zinc/51/02/54/183510254.db2.gz FLDPQBDYBDZBLS-UHFFFAOYSA-N 1 0 314.433 2.478 50 30 DEEARO Cn1nccc1[C@H]1[C@H](C[NH2+]Cc2ccc(C#N)cc2)CCCN1C ZINC000284708892 218144111 /nfs/dbraw/zinc/14/41/11/218144111.db2.gz ZIPNPBITBNLXMN-PKOBYXMFSA-N 1 0 323.444 2.464 50 30 DEEARO Cn1cncc1C[NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351776 194259618 /nfs/dbraw/zinc/25/96/18/194259618.db2.gz ZNNDIULKQJYGTF-CQSZACIVSA-N 1 0 313.380 2.189 50 30 DEEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccccc2C)cc1 ZINC000004191788 401725662 /nfs/dbraw/zinc/72/56/62/401725662.db2.gz IFJDHNCSQBYBLM-UHFFFAOYSA-N 1 0 314.341 2.246 50 30 DEEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@@H]1CCCN1c1cccnn1 ZINC000071859966 401688845 /nfs/dbraw/zinc/68/88/45/401688845.db2.gz ULKARYPHFRBQLT-KRWDZBQOSA-N 1 0 307.401 2.449 50 30 DEEARO C[NH+]=C(NCCCCCC(=O)OC)N[C@@H]1CC[C@@H](SC)C1 ZINC000072792108 401712173 /nfs/dbraw/zinc/71/21/73/401712173.db2.gz HFGJEZLLCPXVIA-CHWSQXEVSA-N 1 0 315.483 2.169 50 30 DEEARO CCOC(=O)C1CCN(C(NCc2ccc(F)cc2)=[NH+]C)CC1 ZINC000073110993 401716219 /nfs/dbraw/zinc/71/62/19/401716219.db2.gz ZXLUIBSRKIEDCG-UHFFFAOYSA-N 1 0 321.396 2.176 50 30 DEEARO C[C@@H]([NH2+]CC(=O)N(C)C1(C#N)CCCCC1)[C@@H](C)n1cccn1 ZINC000089598334 401953614 /nfs/dbraw/zinc/95/36/14/401953614.db2.gz DKLZQEBRLGVHOS-HUUCEWRRSA-N 1 0 317.437 2.107 50 30 DEEARO C=C(C)COc1ccccc1C[NH2+]CCc1cc(=O)[nH]c(C)n1 ZINC000055183116 402077149 /nfs/dbraw/zinc/07/71/49/402077149.db2.gz NIMVFKILKNTTSD-UHFFFAOYSA-N 1 0 313.401 2.366 50 30 DEEARO C#CC[NH+]1CCC(C(=O)NC[C@H](C)Oc2ccccc2C)CC1 ZINC000096426069 402083646 /nfs/dbraw/zinc/08/36/46/402083646.db2.gz NXYCVSBUBJXKBO-INIZCTEOSA-N 1 0 314.429 2.224 50 30 DEEARO COc1ccc(CC[NH+]2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000071821785 402282413 /nfs/dbraw/zinc/28/24/13/402282413.db2.gz MNIXEEJLCHMYGD-UHFFFAOYSA-N 1 0 322.412 2.327 50 30 DEEARO CCN(CC)c1ccc(C=NNC(=S)NC(C)C)c(O)c1 ZINC000254708549 402671439 /nfs/dbraw/zinc/67/14/39/402671439.db2.gz MYJGCPJQTUJRFS-UHFFFAOYSA-N 1 0 308.451 2.445 50 30 DEEARO C=CCn1c(SC[C@H]2CCOC2)nnc1C1CC[NH2+]CC1 ZINC000426387893 405356331 /nfs/dbraw/zinc/35/63/31/405356331.db2.gz PMFJLXSHOGBLGK-LBPRGKRZSA-N 1 0 308.451 2.060 50 30 DEEARO N#C[C@@H]1CCCN(CCN2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000244866682 225217909 /nfs/dbraw/zinc/21/79/09/225217909.db2.gz WAOAEVKDZKSWOU-IBGZPJMESA-N 1 0 312.461 2.040 50 30 DEEARO Cc1cc(C)c(C#N)c(N2CC[C@H]([NH+](C)C)[C@H](CCCO)C2)n1 ZINC000091985877 280380686 /nfs/dbraw/zinc/38/06/86/280380686.db2.gz FBQIWLPCURIWAZ-WBVHZDCISA-N 1 0 316.449 2.099 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1ccc(OC)c(OC)c1 ZINC000036095980 518984491 /nfs/dbraw/zinc/98/44/91/518984491.db2.gz DSQGRSCGFMFGCQ-INIZCTEOSA-N 1 0 323.433 2.479 50 30 DEEARO C=CCc1ccc(OCCN2CC[NH+](CC)CC2)c(OC)c1 ZINC000020389932 519137435 /nfs/dbraw/zinc/13/74/35/519137435.db2.gz LZKBAOVLJNNHFQ-UHFFFAOYSA-N 1 0 304.434 2.440 50 30 DEEARO C=CCn1cc(C[NH2+]CCSCc2[nH]cnc2C)c(C)n1 ZINC000055212140 519280509 /nfs/dbraw/zinc/28/05/09/519280509.db2.gz NVUPCFHKLRTBBN-UHFFFAOYSA-N 1 0 305.451 2.432 50 30 DEEARO C=CCNC(NCc1ncc(C)s1)=[NH+]CCCOCC1CC1 ZINC000075077999 625101959 /nfs/dbraw/zinc/10/19/59/625101959.db2.gz GFZKCPNFBJYXFW-UHFFFAOYSA-N 1 0 322.478 2.489 50 30 DEEARO CN(C)C(=O)C[NH+]=C(NCc1ccccc1)NCc1ccccc1 ZINC000097001167 641615964 /nfs/dbraw/zinc/61/59/64/641615964.db2.gz XWVBSEDBEXJGHG-UHFFFAOYSA-N 1 0 324.428 2.010 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC[C@@H]2C[NH+]2CCCC2)N=N1 ZINC000952883349 792797072 /nfs/dbraw/zinc/79/70/72/792797072.db2.gz WBWWAOVIKGRRLG-OAHLLOKOSA-N 1 0 302.422 2.429 50 30 DEEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000002903135 180969337 /nfs/dbraw/zinc/96/93/37/180969337.db2.gz OYBMWAADGKMVPE-FVQBIDKESA-O 1 0 319.425 2.077 50 30 DEEARO CCCCO[C@@H]1C[C@H](NC(NCc2noc(C)n2)=[NH+]C)C1(C)C ZINC000088982747 355521349 /nfs/dbraw/zinc/52/13/49/355521349.db2.gz PIUDIATZXIPMJU-QWHCGFSZSA-N 1 0 323.441 2.027 50 30 DEEARO CC[NH+]=C(NCC1=COCCO1)N(C)Cc1sccc1C ZINC000195538072 356254900 /nfs/dbraw/zinc/25/49/00/356254900.db2.gz IGGZMQDBZCOUAT-UHFFFAOYSA-N 1 0 309.435 2.342 50 30 DEEARO CC[C@H](CNC(=[NH2+])N(C)C1CC1)N1CCc2ccccc2C1 ZINC000195559295 356256711 /nfs/dbraw/zinc/25/67/11/356256711.db2.gz SGSWJNJBYATTMT-MRXNPFEDSA-N 1 0 300.450 2.232 50 30 DEEARO N#C[C@@H]1CCC[C@@H]([NH2+]CCNC(=O)Cc2cccc(F)c2)C1 ZINC000252508236 356334482 /nfs/dbraw/zinc/33/44/82/356334482.db2.gz XHTKNMIRCJXFES-GDBMZVCRSA-N 1 0 303.381 2.156 50 30 DEEARO Cn1ncc2c1ncnc2ONC(=[NH2+])c1ccc(C(C)(C)C)cc1 ZINC000015923386 182024833 /nfs/dbraw/zinc/02/48/33/182024833.db2.gz HZHKVMFXFWRDBO-UHFFFAOYSA-N 1 0 324.388 2.360 50 30 DEEARO CC(C)CC[N@@H+]1CCN(CC#Cc2ccccc2)C[C@@H]1CCO ZINC000022932863 182342130 /nfs/dbraw/zinc/34/21/30/182342130.db2.gz VAILMVMBKFXHKF-FQEVSTJZSA-N 1 0 314.473 2.453 50 30 DEEARO N=C1NC(=[NH+]c2ccc(N3CCOCC3)cc2)c2ccccc21 ZINC000005687955 401730191 /nfs/dbraw/zinc/73/01/91/401730191.db2.gz KSVUUIHWLGWYPR-UHFFFAOYSA-N 1 0 306.369 2.320 50 30 DEEARO C[C@H](C(=O)N(CC#N)CC#N)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000071896112 401694019 /nfs/dbraw/zinc/69/40/19/401694019.db2.gz DNURHAWPLZUBDM-MRXNPFEDSA-N 1 0 324.428 2.205 50 30 DEEARO C[NH+]=C(NCCc1ccccn1)NCCc1ccccc1F ZINC000073410087 401717449 /nfs/dbraw/zinc/71/74/49/401717449.db2.gz MARBFNUIUNVKIQ-UHFFFAOYSA-N 1 0 300.381 2.171 50 30 DEEARO CC[N@@H+]1CCCC[C@H]1CNC(=O)NCc1cc(C#N)ccc1F ZINC000076086849 401781943 /nfs/dbraw/zinc/78/19/43/401781943.db2.gz SFIHMRMUIGUAEM-HNNXBMFYSA-N 1 0 318.396 2.371 50 30 DEEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccccc2C(F)(F)F)n1 ZINC000012653146 401789490 /nfs/dbraw/zinc/78/94/90/401789490.db2.gz PDFOAAMZYZAWIN-UHFFFAOYSA-N 1 0 311.267 2.155 50 30 DEEARO N#Cc1ccc(OCC[NH+]2CCN(c3ccccc3O)CC2)cc1 ZINC000016481246 401819695 /nfs/dbraw/zinc/81/96/95/401819695.db2.gz MDWDYMDRWWTOSB-UHFFFAOYSA-N 1 0 323.396 2.465 50 30 DEEARO C=CCNC(=O)C1([NH2+]CC(=O)Nc2ccccc2)CCCCC1 ZINC000085909730 401920039 /nfs/dbraw/zinc/92/00/39/401920039.db2.gz QEEOSMJRWTVYAY-UHFFFAOYSA-N 1 0 315.417 2.220 50 30 DEEARO COC(=O)CC[N@H+](Cc1ccc(F)c(C#N)c1)C1CCOCC1 ZINC000095965458 402037638 /nfs/dbraw/zinc/03/76/38/402037638.db2.gz FNVPVURMEWJQNX-UHFFFAOYSA-N 1 0 320.364 2.241 50 30 DEEARO COC(=O)CC[N@H+](Cc1cc(F)ccc1C#N)C1CCOCC1 ZINC000095965744 402038113 /nfs/dbraw/zinc/03/81/13/402038113.db2.gz NAKAHWIOUUJNLH-UHFFFAOYSA-N 1 0 320.364 2.241 50 30 DEEARO C=CCNC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(F)c(Cl)c1 ZINC000095984588 402042500 /nfs/dbraw/zinc/04/25/00/402042500.db2.gz VNAJIZDYMFCAAK-VIFPVBQESA-N 1 0 313.760 2.142 50 30 DEEARO C[C@@H](CCn1cccn1)[NH2+]C1CCN(c2ncccc2C#N)CC1 ZINC000065409280 402125069 /nfs/dbraw/zinc/12/50/69/402125069.db2.gz INXCBBSRTXEAQG-HNNXBMFYSA-N 1 0 324.432 2.187 50 30 DEEARO C=CCOc1ccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1Cl ZINC000066970474 402148522 /nfs/dbraw/zinc/14/85/22/402148522.db2.gz JILHULBNQQYJJH-GFCCVEGCSA-N 1 0 315.822 2.182 50 30 DEEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@H](CC[NH3+])C1 ZINC000067833517 402174261 /nfs/dbraw/zinc/17/42/61/402174261.db2.gz PDQCXUUVCXYNRS-OAHLLOKOSA-N 1 0 324.428 2.409 50 30 DEEARO C[NH+](C)CCN(Cc1cccnc1)C(=O)c1ccc(C#N)cc1 ZINC000069739993 402241936 /nfs/dbraw/zinc/24/19/36/402241936.db2.gz NVYXDARNKSWSMW-UHFFFAOYSA-N 1 0 308.385 2.157 50 30 DEEARO CC[NH+](CC)CCC[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1 ZINC000006561129 279101083 /nfs/dbraw/zinc/10/10/83/279101083.db2.gz KYVFHJDRNVCFSM-CQSZACIVSA-N 1 0 323.462 2.347 50 30 DEEARO CCNC(NCc1ccc(C(=O)N2CCCCC2)cc1)=[NH+]CC ZINC000252491283 337383725 /nfs/dbraw/zinc/38/37/25/337383725.db2.gz LKRYIQOUCREFKI-UHFFFAOYSA-N 1 0 316.449 2.388 50 30 DEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(OC)cc1)[C@@H](C)CC ZINC000036102263 518302408 /nfs/dbraw/zinc/30/24/08/518302408.db2.gz LQUAFKDRGQLOFV-RDJZCZTQSA-N 1 0 305.418 2.306 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](Cc1cc(OC)cc(OC)c1)C(C)C ZINC000036095081 518993355 /nfs/dbraw/zinc/99/33/55/518993355.db2.gz CBTUVHKZYDMQBS-MRXNPFEDSA-N 1 0 323.433 2.478 50 30 DEEARO C[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc2C1 ZINC000079311743 522497788 /nfs/dbraw/zinc/49/77/88/522497788.db2.gz IRIVYHWEEZUTSY-IEBWSBKVSA-N 1 0 311.429 2.284 50 30 DEEARO N#C[C@H]1CCCN(CCN2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000244866683 534748484 /nfs/dbraw/zinc/74/84/84/534748484.db2.gz WAOAEVKDZKSWOU-LJQANCHMSA-N 1 0 312.461 2.040 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC[C@H]2C[NH+]2CCCC2)N=N1 ZINC000952883346 792796895 /nfs/dbraw/zinc/79/68/95/792796895.db2.gz WBWWAOVIKGRRLG-HNNXBMFYSA-N 1 0 302.422 2.429 50 30 DEEARO C[C@H](CCN(C)Cc1ccc(C#CCO)s1)[NH+]1CCCC1 ZINC001506412243 1061953124 /nfs/dbraw/zinc/95/31/24/1061953124.db2.gz ALOKHYBWFYBHDX-OAHLLOKOSA-N 1 0 306.475 2.398 50 30 DEEARO CC(C)[N@@H+]1CCCC[C@H]1C(=O)Nc1ccn(CCCC#N)n1 ZINC000095404324 185355368 /nfs/dbraw/zinc/35/53/68/185355368.db2.gz LJOXNEWQHRGMBC-AWEZNQCLSA-N 1 0 303.410 2.388 50 30 DEEARO Cn1cc([C@H](CNc2nc3c(cc2C#N)CCCC3)[NH+](C)C)cn1 ZINC000095452072 185369095 /nfs/dbraw/zinc/36/90/95/185369095.db2.gz HUHKEFXPRBRSMM-KRWDZBQOSA-N 1 0 324.432 2.280 50 30 DEEARO CC(C)(C)[C@H](O)C[NH+]1CCN(Cc2cccc(C#N)c2)CC1 ZINC000069930106 190839945 /nfs/dbraw/zinc/83/99/45/190839945.db2.gz WRHXCJWEUCSJBL-QGZVFWFLSA-N 1 0 301.434 2.083 50 30 DEEARO CC[NH+]1CCN([C@@H](C)CNc2oc(C(C)(C)C)nc2C#N)CC1 ZINC000072238751 191081689 /nfs/dbraw/zinc/08/16/89/191081689.db2.gz NAJFWYYIYAPOER-ZDUSSCGKSA-N 1 0 319.453 2.282 50 30 DEEARO N#Cc1ccnc(N2CCCO[C@@H](C[NH+]3CCCCC3)C2)c1 ZINC000670439661 540933430 /nfs/dbraw/zinc/93/34/30/540933430.db2.gz IMKSDLLDWIJJNY-INIZCTEOSA-N 1 0 300.406 2.034 50 30 DEEARO C=CC[NH2+]Cc1ccc(OCC(=O)NC(C)(C)C)c(OC)c1 ZINC000006704647 181375450 /nfs/dbraw/zinc/37/54/50/181375450.db2.gz JEAGALLRMDBPER-UHFFFAOYSA-N 1 0 306.406 2.264 50 30 DEEARO C=C(C)CNC(=S)NC[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000040071330 183031404 /nfs/dbraw/zinc/03/14/04/183031404.db2.gz UVSZYKJJPIIRGE-CQSZACIVSA-N 1 0 303.475 2.473 50 30 DEEARO C[N@@H+]1CCCN(c2oc(-c3ccccc3F)nc2C#N)CC1 ZINC000334163212 257262483 /nfs/dbraw/zinc/26/24/83/257262483.db2.gz WWPBJJSNNHCGIZ-UHFFFAOYSA-N 1 0 300.337 2.494 50 30 DEEARO Cc1ccc([C@@H](O)CNC(=[NH2+])NCCc2cccs2)cc1 ZINC000072272504 401705430 /nfs/dbraw/zinc/70/54/30/401705430.db2.gz WFWVPIBAGQLFHE-HNNXBMFYSA-N 1 0 303.431 2.237 50 30 DEEARO C=CC[NH+]=C(NCc1nnc2n1CCC2)N[C@H](C)c1ccccc1 ZINC000072271862 401705707 /nfs/dbraw/zinc/70/57/07/401705707.db2.gz HNTMONAOHYRCCC-CQSZACIVSA-N 1 0 324.432 2.207 50 30 DEEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc3ccccc32)n1 ZINC000013107212 401796622 /nfs/dbraw/zinc/79/66/22/401796622.db2.gz QBVIJPJIGQFGFC-UHFFFAOYSA-N 1 0 323.356 2.128 50 30 DEEARO C[N@H+](CC#CCNC(=O)Cc1ccccc1)Cc1ccccc1 ZINC000085470615 401916884 /nfs/dbraw/zinc/91/68/84/401916884.db2.gz OPNWIWXAQIXIIO-UHFFFAOYSA-N 1 0 306.409 2.481 50 30 DEEARO CC[N@@H+]1CCC[C@H](NC(=O)N[C@@H](C)c2ccc(C#N)cc2)C1 ZINC000052548092 402043718 /nfs/dbraw/zinc/04/37/18/402043718.db2.gz BZRJXZWIBDHANP-BBRMVZONSA-N 1 0 300.406 2.403 50 30 DEEARO CCO[C@@H]1C[C@H]([N@H+](C)CC(=O)N(C)CCC#N)C12CCCC2 ZINC000096419743 402082102 /nfs/dbraw/zinc/08/21/02/402082102.db2.gz METGOMVMJZDURX-LSDHHAIUSA-N 1 0 307.438 2.028 50 30 DEEARO C[NH+]1CCN(c2ccc(NCc3ccc(C#N)cc3)nc2)CC1 ZINC000123251379 402118182 /nfs/dbraw/zinc/11/81/82/402118182.db2.gz ILLUVAFRYANJRG-UHFFFAOYSA-N 1 0 307.401 2.317 50 30 DEEARO C[C@H]1C[C@H]1NC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000071803229 402280083 /nfs/dbraw/zinc/28/00/83/402280083.db2.gz RALBTDQQFCNNTO-WMLDXEAASA-N 1 0 312.417 2.184 50 30 DEEARO COc1cnc(NC(=O)N2CC[C@@H]([NH+]3CCCC3)[C@@H]2C)s1 ZINC000329247411 404277838 /nfs/dbraw/zinc/27/78/38/404277838.db2.gz RUBNHQPLDOIPSM-WDEREUQCSA-N 1 0 310.423 2.256 50 30 DEEARO C=C[C@@H]1CCN(C(=O)c2cc(OC)ccc2OCCC[NH3+])C1 ZINC000426397339 405357016 /nfs/dbraw/zinc/35/70/16/405357016.db2.gz DGJLZXRHMAXRHW-CYBMUJFWSA-N 1 0 304.390 2.071 50 30 DEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCN(C)C)[C@H]3C[C@H]12 ZINC000020112136 277812996 /nfs/dbraw/zinc/81/29/96/277812996.db2.gz YUNFFDLWPMBXIM-VYIWNADRSA-N 1 0 320.477 2.452 50 30 biogenic DEEARO CC(C)c1ccc(C#N)c(NCC[NH+]2CCC(CO)CC2)n1 ZINC000534669034 334319620 /nfs/dbraw/zinc/31/96/20/334319620.db2.gz DQAXDSFGKVVZCI-UHFFFAOYSA-N 1 0 302.422 2.193 50 30 DEEARO C=CCS(=O)(=O)NCC1CC[NH+](Cc2ccccc2C)CC1 ZINC000067975376 519076257 /nfs/dbraw/zinc/07/62/57/519076257.db2.gz CVOTUYZFEVIMCM-UHFFFAOYSA-N 1 0 322.474 2.312 50 30 DEEARO Cc1ccc([C@@H](C)[N@H+](C)CCC(=O)N(CC#N)CC#N)s1 ZINC000058342387 525688665 /nfs/dbraw/zinc/68/86/65/525688665.db2.gz ITPBKALBIQBATD-CYBMUJFWSA-N 1 0 304.419 2.315 50 30 DEEARO CCNC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)=[NH+]CC ZINC000186019276 528828121 /nfs/dbraw/zinc/82/81/21/528828121.db2.gz AKTQCQRGONLDEF-UHFFFAOYSA-N 1 0 310.442 2.129 50 30 DEEARO C=CCNC(NCc1ccc(C)cc1OC[C@H]1CCOC1)=[NH+]C ZINC000097021824 684054735 /nfs/dbraw/zinc/05/47/35/684054735.db2.gz LLYFBCUHVLHQBI-HNNXBMFYSA-N 1 0 317.433 2.261 50 30 DEEARO C#CCCC1(CCC(=O)N2CCC[C@H]3C[N@H+](C)CC[C@H]32)N=N1 ZINC000952879702 792793086 /nfs/dbraw/zinc/79/30/86/792793086.db2.gz ABJPAUZTSRKYTA-LSDHHAIUSA-N 1 0 302.422 2.285 50 30 DEEARO C[C@H]1C[N@@H+](C2CCOCC2)CCN1Cc1ccc(F)c(C#N)c1 ZINC000278768828 214387326 /nfs/dbraw/zinc/38/73/26/214387326.db2.gz WJSGBZNBZSLVFI-AWEZNQCLSA-N 1 0 317.408 2.382 50 30 DEEARO C[NH+]=C(NCCc1ccc(F)c(OC)c1)NCc1ccco1 ZINC000091518228 355599788 /nfs/dbraw/zinc/59/97/88/355599788.db2.gz NZFWLAXRODDRCZ-UHFFFAOYSA-N 1 0 305.353 2.335 50 30 DEEARO COc1ccccc1[C@H](C#N)NC(=O)[C@H](C1CC1)[NH+]1CCCC1 ZINC000097376430 355704708 /nfs/dbraw/zinc/70/47/08/355704708.db2.gz NQILNFRBLHGBNC-RDJZCZTQSA-N 1 0 313.401 2.250 50 30 DEEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(C(F)(F)F)c2)n1 ZINC000005790281 181284402 /nfs/dbraw/zinc/28/44/02/181284402.db2.gz QSNIXWSCVYGZMC-UHFFFAOYSA-N 1 0 311.267 2.155 50 30 DEEARO C[N@H+](Cc1ccccc1)C1CCN(c2nccnc2C#N)CC1 ZINC000670439664 540933232 /nfs/dbraw/zinc/93/32/32/540933232.db2.gz PKTJWTFPYOJTBR-UHFFFAOYSA-N 1 0 307.401 2.449 50 30 DEEARO N#Cc1ccc(CN2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)cc1 ZINC000091603969 193078672 /nfs/dbraw/zinc/07/86/72/193078672.db2.gz ODGYXPYESSTXJV-RTBURBONSA-N 1 0 313.445 2.084 50 30 DEEARO COc1ccccc1OCC(=O)ONC(=[NH2+])c1ccc(C)cc1 ZINC000004192092 401725541 /nfs/dbraw/zinc/72/55/41/401725541.db2.gz DTMJKFDHUHRWRS-UHFFFAOYSA-N 1 0 314.341 2.246 50 30 DEEARO CCNC(NCC1CCN(C(=O)c2ccccc2)CC1)=[NH+]CC ZINC000127254539 401726338 /nfs/dbraw/zinc/72/63/38/401726338.db2.gz JIJIPGOFGXBBSN-UHFFFAOYSA-N 1 0 316.449 2.114 50 30 DEEARO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000013154956 401797307 /nfs/dbraw/zinc/79/73/07/401797307.db2.gz OYBMWAADGKMVPE-KBMXLJTQSA-O 1 0 319.425 2.077 50 30 DEEARO C#Cc1cccc(NC(=O)NCCCC[N@H+]2CCC[C@H]2CO)c1 ZINC000077201341 401806173 /nfs/dbraw/zinc/80/61/73/401806173.db2.gz VKONPCOTGNTILM-KRWDZBQOSA-N 1 0 315.417 2.026 50 30 DEEARO C[C@H]([NH2+]CC(=O)N(C)C1(C#N)CCCCC1)[C@H](C)n1cccn1 ZINC000089598335 401953753 /nfs/dbraw/zinc/95/37/53/401953753.db2.gz DKLZQEBRLGVHOS-GJZGRUSLSA-N 1 0 317.437 2.107 50 30 DEEARO C=CCC[C@@H](O)C[N@@H+]1CCCN(c2nc3ccccc3[nH]2)CC1 ZINC000096473598 402092829 /nfs/dbraw/zinc/09/28/29/402092829.db2.gz UBZXLCKUKJEGDY-OAHLLOKOSA-N 1 0 314.433 2.402 50 30 DEEARO Cc1ccc(O)c(C[N@@H+]2CCCN(c3ncccc3C#N)CC2)n1 ZINC000096489671 402095926 /nfs/dbraw/zinc/09/59/26/402095926.db2.gz PTRYEOUOQSKUDE-UHFFFAOYSA-N 1 0 323.400 2.075 50 30 DEEARO CC[N@H+](CCC(=O)N(CC#N)CC#N)[C@H](C)c1ccc(F)cc1 ZINC000058342398 402100498 /nfs/dbraw/zinc/10/04/98/402100498.db2.gz MNEMLJMIBRXUQH-CQSZACIVSA-N 1 0 316.380 2.474 50 30 DEEARO C[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1C#N)[C@H]1CCCO1 ZINC000097111644 402108597 /nfs/dbraw/zinc/10/85/97/402108597.db2.gz KXDAWXQWQSCSAI-QMTHXVAHSA-N 1 0 307.781 2.307 50 30 DEEARO C=CCOc1ccc(C[NH2+][C@H]2CCS(=O)(=O)C2)cc1Cl ZINC000066970475 402148471 /nfs/dbraw/zinc/14/84/71/402148471.db2.gz JILHULBNQQYJJH-LBPRGKRZSA-N 1 0 315.822 2.182 50 30 DEEARO C[C@@H]1C[N@@H+](C[C@H]2CCCN2c2cccc(C#N)n2)C[C@H](C)O1 ZINC000230145231 402348116 /nfs/dbraw/zinc/34/81/16/402348116.db2.gz DHFAZFHWOHMOOW-IJEWVQPXSA-N 1 0 300.406 2.031 50 30 DEEARO N#CCSCCC[NH+]1CCN(c2cccc(F)c2C#N)CC1 ZINC000074980502 331946586 /nfs/dbraw/zinc/94/65/86/331946586.db2.gz DIZAZFWDUCGBNM-UHFFFAOYSA-N 1 0 318.421 2.466 50 30 DEEARO C#CC[NH+]1CCC(C(=O)NCc2ccccc2OC(C)C)CC1 ZINC000058290656 518268422 /nfs/dbraw/zinc/26/84/22/518268422.db2.gz UNDHOQPWTDCKAZ-UHFFFAOYSA-N 1 0 314.429 2.435 50 30 DEEARO c1ccc(CN2CCS/C2=[NH+]/CCCN2CCOCC2)cc1 ZINC000111258132 684060988 /nfs/dbraw/zinc/06/09/88/684060988.db2.gz LLMMHIQTKFRWQA-ISLYRVAYSA-N 1 0 319.474 2.314 50 30 DEEARO C=C(C)COc1ccc(NC(=O)CN2CCC[N@@H+](C)CC2)cc1 ZINC000952972506 792830813 /nfs/dbraw/zinc/83/08/13/792830813.db2.gz UZPMGJTTZSSXMT-UHFFFAOYSA-N 1 0 317.433 2.218 50 30 DEEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)c2oc(C)nc2C)C1 ZINC000822523055 1090635408 /nfs/dbraw/zinc/63/54/08/1090635408.db2.gz OFOLDGRKSQXXNS-OAHLLOKOSA-N 1 0 303.406 2.147 50 30 DEEARO C=C(Br)CN(C)C1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000095431996 185363535 /nfs/dbraw/zinc/36/35/35/185363535.db2.gz IHAHZFYABJQOSV-ZDUSSCGKSA-N 1 0 317.271 2.328 50 30 DEEARO Cc1cccc[n+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004309961 181095786 /nfs/dbraw/zinc/09/57/86/181095786.db2.gz URUQLDAOVAZPSA-UHFFFAOYSA-O 1 0 306.729 2.483 50 30 DEEARO Cn1n[n+](CC(=O)Nc2ccccc2Cl)c2ccccc21 ZINC000005003969 181189104 /nfs/dbraw/zinc/18/91/04/181189104.db2.gz QQCDEYORSTWIAN-UHFFFAOYSA-O 1 0 301.757 2.153 50 30 DEEARO C=C(C)C[C@@H](NC(C)=O)C(=O)Nc1ccc(CC[NH+](C)C)cc1 ZINC000585102508 540256757 /nfs/dbraw/zinc/25/67/57/540256757.db2.gz VHMDNJALCAAZDJ-QGZVFWFLSA-N 1 0 317.433 2.200 50 30 DEEARO Cc1[nH]c(C[N@@H+]2CCC[C@H](C(=O)N3CCCC3)C2)cc1C#N ZINC000584884506 357325090 /nfs/dbraw/zinc/32/50/90/357325090.db2.gz YOUGGUZTKQEYME-AWEZNQCLSA-N 1 0 300.406 2.029 50 30 DEEARO N#Cc1ccc(CC(=O)N[C@H]2CC[N@@H+](C3CCCCC3)C2)cn1 ZINC000600103021 359648402 /nfs/dbraw/zinc/64/84/02/359648402.db2.gz RQYSLPGSPHQFFD-INIZCTEOSA-N 1 0 312.417 2.019 50 30 DEEARO Cc1c(C[NH2+]CC(=O)N2CCCc3ccccc32)cc(C#N)n1C ZINC000237801815 202357672 /nfs/dbraw/zinc/35/76/72/202357672.db2.gz HBXDJNRDRPGQST-UHFFFAOYSA-N 1 0 322.412 2.274 50 30 DEEARO CCOC1CC(O[NH+]=Cc2ccc(N3CCOCC3)cc2)C1 ZINC000606444110 361008443 /nfs/dbraw/zinc/00/84/43/361008443.db2.gz IPTOSLKEEHQJLW-UHFFFAOYSA-N 1 0 304.390 2.441 50 30 DEEARO N#Cc1c[nH]c(C(=O)NCC2([NH+]3CCCCC3)CCCC2)c1 ZINC000670457657 540936807 /nfs/dbraw/zinc/93/68/07/540936807.db2.gz UWPWOFLGBFZZQG-UHFFFAOYSA-N 1 0 300.406 2.415 50 30 DEEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1Cl ZINC000019882019 182160261 /nfs/dbraw/zinc/16/02/61/182160261.db2.gz UUJWDJTXUIYDQR-AWEZNQCLSA-N 1 0 322.792 2.186 50 30 DEEARO CC(C)=CC[N@@H+]1CCN(CC#Cc2ccccc2)C[C@H]1CCO ZINC000104515599 194013215 /nfs/dbraw/zinc/01/32/15/194013215.db2.gz AVQFTPFWZBDFOL-HXUWFJFHSA-N 1 0 312.457 2.373 50 30 DEEARO Cc1c(C[NH2+]C2CCN(Cc3ccccn3)CC2)cc(C#N)n1C ZINC000057985114 184064643 /nfs/dbraw/zinc/06/46/43/184064643.db2.gz UHIQEUMHSWDCQN-UHFFFAOYSA-N 1 0 323.444 2.354 50 30 DEEARO COc1ccc(C(=O)C[n+]2cn(N)c3cc(C)c(C)cc32)cc1 ZINC000002912411 401720297 /nfs/dbraw/zinc/72/02/97/401720297.db2.gz VHIATQQYYPSEKJ-UHFFFAOYSA-N 1 0 310.377 2.151 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N(CCC)C[C@H]2CCCCO2)CC1 ZINC000071882997 401691654 /nfs/dbraw/zinc/69/16/54/401691654.db2.gz GSVXXCLSAHFIMM-QGZVFWFLSA-N 1 0 306.450 2.139 50 30 DEEARO C[NH+](C)CCCNC(=S)N1CCn2c3ccccc3nc2C1 ZINC000008682822 401754594 /nfs/dbraw/zinc/75/45/94/401754594.db2.gz AMBRSBURGNRVOV-UHFFFAOYSA-N 1 0 317.462 2.089 50 30 DEEARO N#Cc1cc(Cl)ccc1N1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000078404376 401850405 /nfs/dbraw/zinc/85/04/05/401850405.db2.gz AFRNMOCOPCBUFG-ZDUSSCGKSA-N 1 0 305.809 2.370 50 30 DEEARO C[C@H](C(=O)N(CCC#N)C[C@H]1CCOC1)[NH+]1CCCCCC1 ZINC000088428024 401932902 /nfs/dbraw/zinc/93/29/02/401932902.db2.gz PQMVJWVYDDNWOP-HZPDHXFCSA-N 1 0 307.438 2.030 50 30 DEEARO C[C@H]1CN(c2ccc(C[NH2+]Cc3ccc(C#N)cc3)cn2)CCO1 ZINC000048713785 402006861 /nfs/dbraw/zinc/00/68/61/402006861.db2.gz AXPSJJPBVUYOJH-HNNXBMFYSA-N 1 0 322.412 2.468 50 30 DEEARO N#CCSCCC[N@H+]1CCCN(C(=O)c2ccccc2)CC1 ZINC000096444338 402088405 /nfs/dbraw/zinc/08/84/05/402088405.db2.gz XIVHIGOHJFAALG-UHFFFAOYSA-N 1 0 317.458 2.481 50 30 DEEARO CC(C)[C@@H]([NH2+][C@@H](C)c1ccc(C#N)cc1)C(=O)N1CCOCC1 ZINC000097034647 402100633 /nfs/dbraw/zinc/10/06/33/402100633.db2.gz KEHHRYMHQGBALT-WMLDXEAASA-N 1 0 315.417 2.092 50 30 DEEARO CC[N@@H+]1CCC[C@@H]1CN(Cc1ccc(O)cc1)C(=O)CC#N ZINC000097377874 402123469 /nfs/dbraw/zinc/12/34/69/402123469.db2.gz LHSCABLZIXFWPT-OAHLLOKOSA-N 1 0 301.390 2.119 50 30 DEEARO C[N@H+](CCCC(=O)Nc1ccc(C#N)cc1)Cc1cnccn1 ZINC000252505381 402657159 /nfs/dbraw/zinc/65/71/59/402657159.db2.gz VQOHMJYYFDIGRR-UHFFFAOYSA-N 1 0 309.373 2.199 50 30 DEEARO CCc1nn(CC[C@H]2CCCC[N@@H+]2C)c(=O)c(C#N)c1CC ZINC000253416123 402664928 /nfs/dbraw/zinc/66/49/28/402664928.db2.gz SICQHHTVWMQEPZ-CYBMUJFWSA-N 1 0 302.422 2.114 50 30 DEEARO C=CCn1c(SCC[C@H]2CCOC2)nnc1C1CC[NH2+]CC1 ZINC000426490275 405363741 /nfs/dbraw/zinc/36/37/41/405363741.db2.gz VTAWTQPRMCSWTE-CYBMUJFWSA-N 1 0 322.478 2.450 50 30 DEEARO C=CCn1c(SCC[C@@H]2CCOC2)nnc1C1CC[NH2+]CC1 ZINC000426490276 405364092 /nfs/dbraw/zinc/36/40/92/405364092.db2.gz VTAWTQPRMCSWTE-ZDUSSCGKSA-N 1 0 322.478 2.450 50 30 DEEARO C=CCn1c(SC[C@H]2CCCO2)nnc1C1CC[NH2+]CC1 ZINC000426582891 405369796 /nfs/dbraw/zinc/36/97/96/405369796.db2.gz UPGMXYWSCULJFT-CYBMUJFWSA-N 1 0 308.451 2.202 50 30 DEEARO N#Cc1ccc(NC[C@@H](c2cccs2)[NH+]2CCCC2)nc1N ZINC000563419056 424899001 /nfs/dbraw/zinc/89/90/01/424899001.db2.gz XJFCTNCHWRQWNZ-ZDUSSCGKSA-N 1 0 313.430 2.846 50 30 DEEARO CC[N@H+](CC(=O)N1CCO[C@@H](C)C1)[C@H](C)c1ccc(C#N)cc1 ZINC000242324498 279051345 /nfs/dbraw/zinc/05/13/45/279051345.db2.gz ZBTSRWHHXHXDLC-LSDHHAIUSA-N 1 0 315.417 2.188 50 30 DEEARO C=CCc1cccc(OC)c1OCCCN1CC[NH+](C)CC1 ZINC000020118432 519143973 /nfs/dbraw/zinc/14/39/73/519143973.db2.gz SAORZERUTIYZSX-UHFFFAOYSA-N 1 0 304.434 2.440 50 30 DEEARO [NH2+]=C(NCCc1cnn(-c2ccccc2)c1)Nc1ccccn1 ZINC000069560755 526805200 /nfs/dbraw/zinc/80/52/00/526805200.db2.gz PKRUKUUQTNZDSV-UHFFFAOYSA-N 1 0 306.373 2.237 50 30 DEEARO O=C(C[n+]1cc2ccccc2cn1)Nc1ccc([N+](=O)[O-])cc1 ZINC000025760239 527194458 /nfs/dbraw/zinc/19/44/58/527194458.db2.gz YENVLJGAISNONT-UHFFFAOYSA-O 1 0 309.305 2.069 50 30 DEEARO C[NH+]=C(NCc1ccc(C)cc1OC[C@H]1CCCO1)N(C)C ZINC000097229920 641620239 /nfs/dbraw/zinc/62/02/39/641620239.db2.gz UKXUVOZANGTDAQ-OAHLLOKOSA-N 1 0 305.422 2.190 50 30 DEEARO CC[NH+]=C(NCCN1CCC(OC)CC1)NC[C@H]1CC=CCC1 ZINC000097021579 684055015 /nfs/dbraw/zinc/05/50/15/684055015.db2.gz BZEBVYCDLRDYKC-INIZCTEOSA-N 1 0 322.497 2.009 50 30 DEEARO Cc1ccc(=O)n(CC2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000585502065 791836067 /nfs/dbraw/zinc/83/60/67/791836067.db2.gz BEQLMABWAMQMKE-UHFFFAOYSA-N 1 0 322.412 2.336 50 30 DEEARO COC1(c2nccn2C)CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000952992342 792853138 /nfs/dbraw/zinc/85/31/38/792853138.db2.gz KCXRQEINLUZMII-UHFFFAOYSA-N 1 0 310.401 2.429 50 30 DEEARO C[NH+]=C(NCCc1cccs1)NCc1cccnc1N(C)C ZINC000095959825 1088885518 /nfs/dbraw/zinc/88/55/18/1088885518.db2.gz SYUOYDSXDWLWMM-UHFFFAOYSA-N 1 0 317.462 2.117 50 30 DEEARO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000823771515 1090698020 /nfs/dbraw/zinc/69/80/20/1090698020.db2.gz ZMNZRKOFORLEEX-QGZVFWFLSA-N 1 0 314.429 2.023 50 30 DEEARO C[N@@H+]1CCC[C@H]1CCNC(=O)Nc1cc(F)c(C#N)cc1F ZINC000095518815 185376753 /nfs/dbraw/zinc/37/67/53/185376753.db2.gz HAIQZCBCKGZVMO-NSHDSACASA-N 1 0 308.332 2.442 50 30 DEEARO Cc1ccc(C#N)c(N2CC[N@H+](C3CCCC3)[C@H](CCO)C2)n1 ZINC000072434363 191166696 /nfs/dbraw/zinc/16/66/96/191166696.db2.gz DGNQVUWHANPUPE-QGZVFWFLSA-N 1 0 314.433 2.077 50 30 DEEARO C=CCNC(NC[C@H]1CCN(CC(F)(F)F)C1)=[NH+]CCCC ZINC000075583361 355094961 /nfs/dbraw/zinc/09/49/61/355094961.db2.gz NKTQAGABVQPAQG-CYBMUJFWSA-N 1 0 320.403 2.392 50 30 DEEARO C[NH+]=C(NCc1ccon1)N[C@@H](C)c1cc(OC)ccc1OC ZINC000170660430 355991343 /nfs/dbraw/zinc/99/13/43/355991343.db2.gz PNKBCOPREPMOHU-NSHDSACASA-N 1 0 318.377 2.118 50 30 DEEARO CCn1cc(NC(=O)Nc2sc3c(c2C#N)CC[NH2+]C3)cn1 ZINC000056500667 184013827 /nfs/dbraw/zinc/01/38/27/184013827.db2.gz GTSOQWHEIFYHFZ-UHFFFAOYSA-N 1 0 316.390 2.126 50 30 DEEARO COc1ccc(C[NH2+]CC(=O)Nc2sccc2C#N)cc1 ZINC000058123901 184077678 /nfs/dbraw/zinc/07/76/78/184077678.db2.gz QKWXGJUDWPQGJU-UHFFFAOYSA-N 1 0 301.371 2.357 50 30 DEEARO C=CCc1cc(CNC(=O)[C@@H]2CCCC[NH2+]2)cc(OC)c1OC ZINC000157037521 197157217 /nfs/dbraw/zinc/15/72/17/197157217.db2.gz OONGAXOGJKRBPS-HNNXBMFYSA-N 1 0 318.417 2.191 50 30 DEEARO COc1cccc(CNC(NC[C@@H]2CCCO2)=[NH+]C2CC2)c1 ZINC000072725530 401712226 /nfs/dbraw/zinc/71/22/26/401712226.db2.gz VMQSNOXSTPIZTR-INIZCTEOSA-N 1 0 303.406 2.072 50 30 DEEARO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000013154957 401797270 /nfs/dbraw/zinc/79/72/70/401797270.db2.gz OYBMWAADGKMVPE-BMFZPTHFSA-O 1 0 319.425 2.077 50 30 DEEARO C#CC[NH+]1CCC(C(=O)Nc2nnc(-c3ccco3)s2)CC1 ZINC000075122977 401750275 /nfs/dbraw/zinc/75/02/75/401750275.db2.gz FNMCTIITMWSCRM-UHFFFAOYSA-N 1 0 316.386 2.082 50 30 DEEARO C=C(C)C[NH2+]C[C@]1(O)CCCN(Cc2cccc(C)c2)C1=O ZINC000012429426 401785772 /nfs/dbraw/zinc/78/57/72/401785772.db2.gz DHIWGTYXAHNGBF-GOSISDBHSA-N 1 0 302.418 2.014 50 30 DEEARO C=C(C)C[NH2+]C[C@@]1(O)CCCN(Cc2cccc(C)c2)C1=O ZINC000012429425 401785845 /nfs/dbraw/zinc/78/58/45/401785845.db2.gz DHIWGTYXAHNGBF-SFHVURJKSA-N 1 0 302.418 2.014 50 30 DEEARO CC[NH+]1CCN(c2cc(CNc3ncccc3C#N)ccn2)CC1 ZINC000064550381 402120671 /nfs/dbraw/zinc/12/06/71/402120671.db2.gz ZCPYEWOAFBEHCA-UHFFFAOYSA-N 1 0 322.416 2.102 50 30 DEEARO C[C@@H]1C[N@@H+](CC2CCN(c3ncccc3C#N)CC2)C[C@H](C)O1 ZINC000065562454 402126222 /nfs/dbraw/zinc/12/62/22/402126222.db2.gz DLWQJRGZEXXIKI-GASCZTMLSA-N 1 0 314.433 2.279 50 30 DEEARO C=CC[N@@H+](C)C[C@]1(O)CCCN(CCCc2ccccc2)C1=O ZINC000067643209 402166042 /nfs/dbraw/zinc/16/60/42/402166042.db2.gz VKWYABVLOKCKCB-LJQANCHMSA-N 1 0 316.445 2.091 50 30 DEEARO C[N@@H+]1CCCN(c2ncccc2CNc2ncccc2C#N)CC1 ZINC000067771604 402172458 /nfs/dbraw/zinc/17/24/58/402172458.db2.gz NOEIBFMDPXKGSK-UHFFFAOYSA-N 1 0 322.416 2.102 50 30 DEEARO C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000153844670 402174117 /nfs/dbraw/zinc/17/41/17/402174117.db2.gz XGZUBSKOEVLUJQ-KBPBESRZSA-N 1 0 303.362 2.237 50 30 DEEARO C[NH+](C)CCOc1cccc(CNC(=O)C2(C#N)CCCC2)c1 ZINC000069514161 402228374 /nfs/dbraw/zinc/22/83/74/402228374.db2.gz LOGHFPJBGMVWIP-UHFFFAOYSA-N 1 0 315.417 2.327 50 30 DEEARO N#Cc1ccc(NC(=O)CC[NH+]2CCC(CO)CC2)cc1Cl ZINC000069623830 402235276 /nfs/dbraw/zinc/23/52/76/402235276.db2.gz DOLIBXCAPNPYLA-UHFFFAOYSA-N 1 0 321.808 2.245 50 30 DEEARO N#Cc1ccc(OCCC[N@@H+]2CCC[C@H]2Cn2cncn2)cc1 ZINC000069665176 402237987 /nfs/dbraw/zinc/23/79/87/402237987.db2.gz IREHRERUCKTGMH-INIZCTEOSA-N 1 0 311.389 2.083 50 30 DEEARO CC[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 ZINC000069925592 402251895 /nfs/dbraw/zinc/25/18/95/402251895.db2.gz PDDMAFIOKRPGPI-IRXDYDNUSA-N 1 0 312.417 2.351 50 30 DEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1ccc(OC)c(OC)c1 ZINC000299789604 403575665 /nfs/dbraw/zinc/57/56/65/403575665.db2.gz YMKWCBAEEXCFDB-HNNXBMFYSA-N 1 0 318.417 2.361 50 30 DEEARO C[C@@](C#N)(NC(=O)C[N@H+](C[C@H]1CCCO1)C1CCCC1)C1CC1 ZINC000247534369 225232949 /nfs/dbraw/zinc/23/29/49/225232949.db2.gz ONLLNZBSUUKRFP-AEFFLSMTSA-N 1 0 319.449 2.218 50 30 DEEARO C[C@](C#N)(NC(=O)C[N@H+](C[C@H]1CCCO1)C1CCCC1)C1CC1 ZINC000247534377 225232967 /nfs/dbraw/zinc/23/29/67/225232967.db2.gz ONLLNZBSUUKRFP-SJLPKXTDSA-N 1 0 319.449 2.218 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C)COc2ccc(F)cc2)CC1 ZINC000058290650 518268056 /nfs/dbraw/zinc/26/80/56/518268056.db2.gz LLBWTKBKHMTUDE-AWEZNQCLSA-N 1 0 318.392 2.054 50 30 DEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1F)CC(C)C ZINC000036099660 518311016 /nfs/dbraw/zinc/31/10/16/518311016.db2.gz GULGWMWZGZBQFG-MRXNPFEDSA-N 1 0 311.372 2.434 50 30 DEEARO C=CCNC(=[NH2+])NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1 ZINC000058329410 518683397 /nfs/dbraw/zinc/68/33/97/518683397.db2.gz KLWCSNBUMPLGST-BETUJISGSA-N 1 0 320.412 2.030 50 30 DEEARO CCNC(NCc1cccc(OCC)c1OC(F)F)=[NH+]C ZINC000095975808 641483891 /nfs/dbraw/zinc/48/38/91/641483891.db2.gz YLLNIXZJPYPYOR-UHFFFAOYSA-N 1 0 301.337 2.372 50 30 DEEARO CCC[C@@H]1CN(c2nccc(C)c2C#N)CC[N@@H+]1CCOC ZINC000612090081 361743667 /nfs/dbraw/zinc/74/36/67/361743667.db2.gz YFBATQIWIYMIHX-OAHLLOKOSA-N 1 0 302.422 2.199 50 30 DEEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cc(C(C)=O)cn1C ZINC000089967875 185272258 /nfs/dbraw/zinc/27/22/58/185272258.db2.gz OOZZBMKFKFJCCC-CYBMUJFWSA-N 1 0 304.390 2.118 50 30 DEEARO Cc1ccc(NC(=O)CC[NH+]=C(N(C)C)N(C)C)c(Cl)c1 ZINC000097212335 355702266 /nfs/dbraw/zinc/70/22/66/355702266.db2.gz UQTXODWKQSXOLC-UHFFFAOYSA-N 1 0 310.829 2.456 50 30 DEEARO CCS(=O)(=O)c1ccc(CNC(=[NH2+])N2CCC[C@H](C)C2)cc1 ZINC000097231452 355703370 /nfs/dbraw/zinc/70/33/70/355703370.db2.gz IYBQNVQZWQDXRP-ZDUSSCGKSA-N 1 0 323.462 2.027 50 30 DEEARO CCc1noc(-c2ccc(CCNC(=[NH2+])N(C)C3CC3)cc2)n1 ZINC000181475749 356082630 /nfs/dbraw/zinc/08/26/30/356082630.db2.gz ZFJHJESEXVPVDY-UHFFFAOYSA-N 1 0 313.405 2.250 50 30 DEEARO [NH2+]=C(NCCc1csc(N2CCCC2)n1)N1CCCCCC1 ZINC000195539996 356256034 /nfs/dbraw/zinc/25/60/34/356256034.db2.gz RURSBEJARNPTIU-UHFFFAOYSA-N 1 0 321.494 2.477 50 30 DEEARO CC1(C#N)CCN(C(=O)[C@H]2CCC[N@@H+](C3CCOCC3)C2)CC1 ZINC000670448718 540934886 /nfs/dbraw/zinc/93/48/86/540934886.db2.gz VYNDNVBNGSWOHD-HNNXBMFYSA-N 1 0 319.449 2.030 50 30 DEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(Cl)c2)n1 ZINC000020064257 182184434 /nfs/dbraw/zinc/18/44/34/182184434.db2.gz HHJGRUDFWLMVNG-UHFFFAOYSA-N 1 0 305.769 2.434 50 30 DEEARO C[C@@H]1CN(CCOCCOc2ccccc2C#N)C[C@@H](C)O1 ZINC000020639392 182240882 /nfs/dbraw/zinc/24/08/82/182240882.db2.gz JCQKHYUDESUQGK-HUUCEWRRSA-N 1 0 304.390 2.063 50 30 DEEARO CCOC(=O)C[N+]12CCC(CC1)[C@H](OC(=O)c1ccccc1)C2 ZINC000001831874 401710909 /nfs/dbraw/zinc/71/09/09/401710909.db2.gz ZIAWRMHVMFDACK-NLGTXKQRSA-N 1 0 318.393 2.016 50 30 DEEARO C=CCNC(NC[C@H]1CCN(CC(F)(F)F)C1)=[NH+]CC(C)C ZINC000073316633 401717458 /nfs/dbraw/zinc/71/74/58/401717458.db2.gz KOUHCMGKIJUTDP-CYBMUJFWSA-N 1 0 320.403 2.248 50 30 DEEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)Cc1ccccc1 ZINC000013153935 401797285 /nfs/dbraw/zinc/79/72/85/401797285.db2.gz AZBKXRYJIYMKMM-UHFFFAOYSA-N 1 0 313.313 2.195 50 30 DEEARO Cc1cc(C)c(C#N)c(N2CCC[C@H](C[NH+]3CCOCC3)C2)n1 ZINC000096429491 402085389 /nfs/dbraw/zinc/08/53/89/402085389.db2.gz VAVJZOUJABTUKB-MRXNPFEDSA-N 1 0 314.433 2.119 50 30 DEEARO C=CCC[C@@H](O)C[N@H+]1CCC[C@@H](C(=O)N2CCC(C)CC2)C1 ZINC000096473634 402092965 /nfs/dbraw/zinc/09/29/65/402092965.db2.gz QIAYZXQBELYIIY-IAGOWNOFSA-N 1 0 308.466 2.284 50 30 DEEARO C=CC[N@@H+](CC(=O)Nc1ccccc1C(N)=O)C1CCCC1 ZINC000058210548 402099183 /nfs/dbraw/zinc/09/91/83/402099183.db2.gz HBTAQPHLFNJGFR-UHFFFAOYSA-N 1 0 301.390 2.155 50 30 DEEARO CCOCCCNC(=[NH2+])NCCc1ccc(OC(F)F)cc1 ZINC000069809867 402244680 /nfs/dbraw/zinc/24/46/80/402244680.db2.gz LBWKWLQVRUTHRW-UHFFFAOYSA-N 1 0 315.364 2.161 50 30 DEEARO CCOCCCNC(=[NH2+])NCc1ccc(COC(C)C)cc1 ZINC000069901418 402250290 /nfs/dbraw/zinc/25/02/90/402250290.db2.gz OOUMZMTWCKTKPL-UHFFFAOYSA-N 1 0 307.438 2.443 50 30 DEEARO COc1cccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)c1 ZINC000328579831 336226329 /nfs/dbraw/zinc/22/63/29/336226329.db2.gz BGDGDKKJIPSFKM-BMRADRMJSA-N 1 0 311.386 2.402 50 30 DEEARO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1cc(OC)cc(OC)c1 ZINC000036095046 518714930 /nfs/dbraw/zinc/71/49/30/518714930.db2.gz IGHOFEYMFKMZOG-MRXNPFEDSA-N 1 0 323.433 2.479 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1ccc(OC)c(OC)c1 ZINC000036095981 518992206 /nfs/dbraw/zinc/99/22/06/518992206.db2.gz DSQGRSCGFMFGCQ-MRXNPFEDSA-N 1 0 323.433 2.479 50 30 DEEARO CC[C@@H](CNC(NCC1(C)COC1)=[NH+]C)Oc1cccc(F)c1 ZINC000097021622 641615749 /nfs/dbraw/zinc/61/57/49/641615749.db2.gz CUVXRCDXZKNAFI-AWEZNQCLSA-N 1 0 323.412 2.185 50 30 DEEARO C#CCCC1(CCC(=O)NCC2C[C@H]3CC[C@@H](C2)[N@H+]3C)N=N1 ZINC000952880226 792794808 /nfs/dbraw/zinc/79/48/08/792794808.db2.gz DLEOZOQPJGQEHF-GOOCMWNKSA-N 1 0 302.422 2.331 50 30 DEEARO C=CC[N@H+]1CCC[C@H]1C(=O)N(C)CCCc1c(C)n[nH]c1C ZINC000952961116 792806012 /nfs/dbraw/zinc/80/60/12/792806012.db2.gz LRLKROLHYQRPIG-INIZCTEOSA-N 1 0 304.438 2.068 50 30 DEEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](CNC(=O)c3ccon3)C2)c1 ZINC000952974240 792836374 /nfs/dbraw/zinc/83/63/74/792836374.db2.gz ZABRAORTCKHVET-INIZCTEOSA-N 1 0 324.384 2.188 50 30 DEEARO CN(C(=O)c1cc(C#N)cn1C)[C@@H]1C[C@@H]2C[C@H]([NH+](C)C)C[C@@H]2C1 ZINC001529106270 1070859380 /nfs/dbraw/zinc/85/93/80/1070859380.db2.gz MQHZPGOYNUXQNY-GEEKYZPCSA-N 1 0 314.433 2.088 50 30 DEEARO C=CCC[C@H](O)C[N@H+]1CCC[C@H](C(=O)N2CCC(C)CC2)C1 ZINC000110684237 355744183 /nfs/dbraw/zinc/74/41/83/355744183.db2.gz QIAYZXQBELYIIY-IRXDYDNUSA-N 1 0 308.466 2.284 50 30 DEEARO CNC(NCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2)=[NH+]C ZINC000187118893 356212920 /nfs/dbraw/zinc/21/29/20/356212920.db2.gz ARTUVRKYNLLCQY-UHFFFAOYSA-N 1 0 318.421 2.232 50 30 DEEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](C[C@H](O)c3ccccc3)C2)nc1 ZINC000225218201 356275704 /nfs/dbraw/zinc/27/57/04/356275704.db2.gz HQNVHOBNPJHOBD-WMZOPIPTSA-N 1 0 322.412 2.421 50 30 DEEARO CN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[N@@H+]1C ZINC000670446874 540934468 /nfs/dbraw/zinc/93/44/68/540934468.db2.gz WGFOQAPQQAMCKR-SFHVURJKSA-N 1 0 300.446 2.335 50 30 DEEARO C=CCOc1ccccc1C(=O)N1C[C@H]2CC[C@H](C[N@H+]2C)C1 ZINC000091425036 193054081 /nfs/dbraw/zinc/05/40/81/193054081.db2.gz PEBYVOYUWRNVKL-HUUCEWRRSA-N 1 0 300.402 2.418 50 30 DEEARO OCC[C@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1C1CCCC1 ZINC000019220813 182107894 /nfs/dbraw/zinc/10/78/94/182107894.db2.gz XUZRTPJHZJENOI-FQEVSTJZSA-N 1 0 312.457 2.349 50 30 DEEARO CCC[NH+]1CCC(N=Nc2nc(NCC)nc(NCC)n2)CC1 ZINC000020986822 182257367 /nfs/dbraw/zinc/25/73/67/182257367.db2.gz LMPKYVHTBHURSO-UHFFFAOYSA-N 1 0 320.445 2.009 50 30 DEEARO C=CCN(CC=C)C(=O)C1(Oc2cccnc2C)CC[NH2+]CC1 ZINC000065427900 184343381 /nfs/dbraw/zinc/34/33/81/184343381.db2.gz CPHWINVKOBAAMP-UHFFFAOYSA-N 1 0 315.417 2.092 50 30 DEEARO C#CCOc1ccccc1[C@@H]1NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000007127744 401736890 /nfs/dbraw/zinc/73/68/90/401736890.db2.gz UCYFOZBSADEGSE-MRXNPFEDSA-N 1 0 317.352 2.145 50 30 DEEARO [NH2+]=C(Nc1cccc2ccccc21)Nc1nc2c(c(=O)[nH]1)CCC2 ZINC000002484475 401714113 /nfs/dbraw/zinc/71/41/13/401714113.db2.gz LOFHAVLBSWQMMO-UHFFFAOYSA-N 1 0 319.368 2.470 50 30 DEEARO COc1ccc(Cl)cc1NC(=[NH2+])Nc1nc(C)cc(=O)[nH]1 ZINC000013571151 401801341 /nfs/dbraw/zinc/80/13/41/401801341.db2.gz GXPUESPSSBCHTE-UHFFFAOYSA-N 1 0 307.741 2.211 50 30 DEEARO C[C@@H](C#N)CN(C)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000043167271 401937280 /nfs/dbraw/zinc/93/72/80/401937280.db2.gz RPJMUJOPAYCNSF-KBPBESRZSA-N 1 0 304.394 2.218 50 30 DEEARO C[N@H+](CCCOc1ccccc1)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000048057391 401993290 /nfs/dbraw/zinc/99/32/90/401993290.db2.gz BGLSADPGLMUPCO-SFHVURJKSA-N 1 0 315.417 2.196 50 30 DEEARO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2cccc(C#N)c2)C1 ZINC000095384762 402031098 /nfs/dbraw/zinc/03/10/98/402031098.db2.gz QJBZCXZZEJOZGU-IAGOWNOFSA-N 1 0 312.417 2.136 50 30 DEEARO CS[C@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@H]1[NH+](C)C ZINC000095976756 402040037 /nfs/dbraw/zinc/04/00/37/402040037.db2.gz MKRYKPCCNDCBFH-KGLIPLIRSA-N 1 0 304.419 2.068 50 30 DEEARO CN(C(=O)C[NH2+]C(C)(C)c1ccc2c(c1)OCO2)C(C)(C)C#N ZINC000058343442 402100215 /nfs/dbraw/zinc/10/02/15/402100215.db2.gz ROLHFSRYXJELOR-UHFFFAOYSA-N 1 0 317.389 2.001 50 30 DEEARO C[C@@H]([NH2+]CCNC(=O)c1ccccc1O)c1cccc(C#N)c1 ZINC000097034498 402101111 /nfs/dbraw/zinc/10/11/11/402101111.db2.gz BLEBFNWRYDSBLW-CYBMUJFWSA-N 1 0 309.369 2.344 50 30 DEEARO C[C@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1C#N)[C@@H]1CCCO1 ZINC000097111636 402109012 /nfs/dbraw/zinc/10/90/12/402109012.db2.gz KXDAWXQWQSCSAI-HZMBPMFUSA-N 1 0 307.781 2.307 50 30 DEEARO C[C@@H](Cc1cnccn1)[N@H+](C)Cc1ccc(C#CCCO)cc1 ZINC000097463583 402125731 /nfs/dbraw/zinc/12/57/31/402125731.db2.gz JBIGTYOAHBTSRD-INIZCTEOSA-N 1 0 309.413 2.274 50 30 DEEARO C[C@H]1CCCC[N@@H+]1C1CN(Cc2ccc(C#CCO)s2)C1 ZINC000067771309 402172589 /nfs/dbraw/zinc/17/25/89/402172589.db2.gz JFNFKECAHOCENG-AWEZNQCLSA-N 1 0 304.459 2.151 50 30 DEEARO C[NH+]1CCN(Cc2ccccc2Oc2ncccc2C#N)CC1 ZINC000067850565 402174623 /nfs/dbraw/zinc/17/46/23/402174623.db2.gz VCEVLQCHCRWADD-UHFFFAOYSA-N 1 0 308.385 2.493 50 30 DEEARO C#CC[NH+]1CCC(C(=O)N[C@H]2CCc3cc(F)ccc32)CC1 ZINC000070003837 402254240 /nfs/dbraw/zinc/25/42/40/402254240.db2.gz LAZNNQZUEKHGJN-KRWDZBQOSA-N 1 0 300.377 2.274 50 30 DEEARO CCCNC(=[NH2+])NCC1(c2cc(C)ccc2OC)CCOCC1 ZINC000071847254 402287366 /nfs/dbraw/zinc/28/73/66/402287366.db2.gz IPYZEQBWHULCQL-UHFFFAOYSA-N 1 0 319.449 2.366 50 30 DEEARO C[C@@H](O)C[NH+]1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1 ZINC000275842673 403128026 /nfs/dbraw/zinc/12/80/26/403128026.db2.gz QFUOJBAJTUCYQU-LLVKDONJSA-N 1 0 313.323 2.080 50 30 DEEARO C[NH+]=C(NCc1ccco1)NCc1nc2cc(C)ccc2n1C ZINC000183888963 273482112 /nfs/dbraw/zinc/48/21/12/273482112.db2.gz PBJYPSVNBVYWHV-UHFFFAOYSA-N 1 0 311.389 2.340 50 30 DEEARO COCCNC(=[NH2+])SCc1cc(Cl)cc2c1OCOC2 ZINC000007665667 277482204 /nfs/dbraw/zinc/48/22/04/277482204.db2.gz ZRSAZOIEYXUGGB-UHFFFAOYSA-N 1 0 316.810 2.401 50 30 DEEARO C=CC(C)(C)OC[C@H](O)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022916907 518681648 /nfs/dbraw/zinc/68/16/48/518681648.db2.gz BOPJTFBPRZJEGE-GOSISDBHSA-N 1 0 318.461 2.146 50 30 DEEARO CCNC(NCc1ccc(N2CCCCC2=O)cc1)=[NH+]CC ZINC000195529863 528006644 /nfs/dbraw/zinc/00/66/44/528006644.db2.gz JAVGFGVIQXVEOK-UHFFFAOYSA-N 1 0 302.422 2.279 50 30 DEEARO CN(CC[N@H+](C)C1CCCC1)S(=O)(=O)c1ccccc1C#N ZINC000952972498 635170407 /nfs/dbraw/zinc/17/04/07/635170407.db2.gz FRYGBOMGHFCQOY-UHFFFAOYSA-N 1 0 321.446 2.053 50 30 DEEARO C#CCN1CCC([NH2+][C@@H]2CCCN(Cc3cccs3)C2)CC1 ZINC000820365094 1090546579 /nfs/dbraw/zinc/54/65/79/1090546579.db2.gz QXLDKVXPOOAWCZ-QGZVFWFLSA-N 1 0 317.502 2.400 50 30 DEEARO Cc1oc(NC(=O)C[NH2+][C@H](C)[C@@H](C)n2cccn2)c(C#N)c1C ZINC000084061175 539391845 /nfs/dbraw/zinc/39/18/45/539391845.db2.gz HPUGSLZKSIMFJI-VXGBXAGGSA-N 1 0 315.377 2.142 50 30 DEEARO [NH2+]=C(NCc1nccn1CCCc1ccccc1)N1CCCC1 ZINC000081525422 355435733 /nfs/dbraw/zinc/43/57/33/355435733.db2.gz ZRDBWQMKDLZCPH-UHFFFAOYSA-N 1 0 311.433 2.426 50 30 DEEARO C=C(C)C[C@H](NC(C)=O)C(=O)Nc1ccc(CC[NH+](C)C)cc1 ZINC000585102507 540256753 /nfs/dbraw/zinc/25/67/53/540256753.db2.gz VHMDNJALCAAZDJ-KRWDZBQOSA-N 1 0 317.433 2.200 50 30 DEEARO C=CC[N@H+]1CC[C@H](CNC(=O)N(C)Cc2ccc(CC)cn2)C1 ZINC000584886362 357325513 /nfs/dbraw/zinc/32/55/13/357325513.db2.gz IRQGJJDSIJUZTE-MRXNPFEDSA-N 1 0 316.449 2.293 50 30 DEEARO CCOC(=O)C1CC[NH+](CCOc2ccc(C#N)cc2)CC1 ZINC000006702956 181374479 /nfs/dbraw/zinc/37/44/79/181374479.db2.gz RVXBVDBLFKRRRI-UHFFFAOYSA-N 1 0 302.374 2.212 50 30 DEEARO COc1cccc2cc(C(=O)C[n+]3ccc(C)cc3)c(=O)oc21 ZINC000002956516 401720205 /nfs/dbraw/zinc/72/02/05/401720205.db2.gz NCJCDBPPVIPDSC-UHFFFAOYSA-N 1 0 310.329 2.280 50 30 DEEARO CCc1nnc2n1C[C@@H](C[NH2+]Cc1ccc(C#N)cc1F)CC2 ZINC000072252965 401704258 /nfs/dbraw/zinc/70/42/58/401704258.db2.gz OFLRBJUYMLSREN-CYBMUJFWSA-N 1 0 313.380 2.203 50 30 DEEARO C=CCNC(NCc1cccc(C(=O)NCCC)c1)=[NH+]CC ZINC000072271911 401705612 /nfs/dbraw/zinc/70/56/12/401705612.db2.gz QHYKHPJJVOWXFJ-UHFFFAOYSA-N 1 0 302.422 2.068 50 30 DEEARO C[C@H]1CCCC[C@H]1OCCNC(=[NH2+])NCCc1ccccn1 ZINC000072272489 401705625 /nfs/dbraw/zinc/70/56/25/401705625.db2.gz SQHYQJQLOMZPAA-GOEBONIOSA-N 1 0 304.438 2.124 50 30 DEEARO CCCNC(NCc1ccc(OCC(F)(F)F)nc1)=[NH+]C ZINC000073506643 401718240 /nfs/dbraw/zinc/71/82/40/401718240.db2.gz MCVGRWNYYUIVKD-UHFFFAOYSA-N 1 0 304.316 2.098 50 30 DEEARO C=C(C)C[N@H+](CC)C[C@@H](O)COCc1ccc(OC)c(OC)c1 ZINC000009377468 401762461 /nfs/dbraw/zinc/76/24/61/401762461.db2.gz GIBIEFXULDDALN-MRXNPFEDSA-N 1 0 323.433 2.479 50 30 DEEARO N#Cc1cccc(-c2nnc(C[N@H+]3CCC[C@H]3CCCO)o2)c1 ZINC000096441401 402087663 /nfs/dbraw/zinc/08/76/63/402087663.db2.gz SAYXJNYEUMKMTG-HNNXBMFYSA-N 1 0 312.373 2.345 50 30 DEEARO N#Cc1cc(N2CC[NH+](C[C@@H]3CCCO3)CC2)c2ccccc2n1 ZINC000096453199 402090882 /nfs/dbraw/zinc/09/08/82/402090882.db2.gz FEOJPNBZFZFRHJ-INIZCTEOSA-N 1 0 322.412 2.407 50 30 DEEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](CC3(O)CCCCC3)C2)nc1 ZINC000097203779 402117678 /nfs/dbraw/zinc/11/76/78/402117678.db2.gz YCDLQVOVHUOEPC-MRXNPFEDSA-N 1 0 314.433 2.382 50 30 DEEARO CC[N@@H+]1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)CC#N ZINC000097377875 402123643 /nfs/dbraw/zinc/12/36/43/402123643.db2.gz LHSCABLZIXFWPT-HNNXBMFYSA-N 1 0 301.390 2.119 50 30 DEEARO C[NH+]1CCN(Cc2ccccc2Oc2cccc(C#N)n2)CC1 ZINC000067472736 402160385 /nfs/dbraw/zinc/16/03/85/402160385.db2.gz GJMOBNXRSIYNQF-UHFFFAOYSA-N 1 0 308.385 2.493 50 30 DEEARO C[C@H]1CN(c2ncccc2C#N)CC[N@@H+]1C[C@H](O)c1ccccc1 ZINC000069738074 402241219 /nfs/dbraw/zinc/24/12/19/402241219.db2.gz WEMQJGAIDRVGOJ-YJBOKZPZSA-N 1 0 322.412 2.197 50 30 DEEARO C[C@@H]1CN(c2ncccc2C#N)CC[N@@H+]1C[C@H](O)c1ccccc1 ZINC000069738073 402241321 /nfs/dbraw/zinc/24/13/21/402241321.db2.gz WEMQJGAIDRVGOJ-QAPCUYQASA-N 1 0 322.412 2.197 50 30 DEEARO C=CC[NH+](CC=C)[C@H](CNc1ccc2nncn2n1)C(C)C ZINC000069874352 402249138 /nfs/dbraw/zinc/24/91/38/402249138.db2.gz CEMMJIJKQVXMMT-CQSZACIVSA-N 1 0 300.410 2.235 50 30 DEEARO C[NH+]=C(NCc1ccn(C2CCCC2)n1)NCc1ccco1 ZINC000178996140 402563211 /nfs/dbraw/zinc/56/32/11/402563211.db2.gz HFHYMMCUDJORMJ-UHFFFAOYSA-N 1 0 301.394 2.456 50 30 DEEARO Cc1ccccc1NC(=O)C[n+]1ccc(-c2cccs2)nc1 ZINC000409415848 227253227 /nfs/dbraw/zinc/25/32/27/227253227.db2.gz VRZBPXWRHSUOLW-FOCLMDBBSA-O 1 0 310.402 2.457 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1cccc(OC)c1OC ZINC000036097257 518984314 /nfs/dbraw/zinc/98/43/14/518984314.db2.gz YKJPGWWOYLGXPU-INIZCTEOSA-N 1 0 323.433 2.479 50 30 DEEARO C=CCc1cc(OC)ccc1OCCCN1CC[NH+](C)CC1 ZINC000020118322 519131905 /nfs/dbraw/zinc/13/19/05/519131905.db2.gz BIMNECNYHLQJTG-UHFFFAOYSA-N 1 0 304.434 2.440 50 30 DEEARO CCCCO[C@@H]1C[C@@H](NC(NCc2noc(C)n2)=[NH+]C)C1(C)C ZINC000088982750 520825499 /nfs/dbraw/zinc/82/54/99/520825499.db2.gz PIUDIATZXIPMJU-CHWSQXEVSA-N 1 0 323.441 2.027 50 30 DEEARO CCCNC(NCc1ccc(C)cc1OC[C@H]1CCOC1)=[NH+]C ZINC000097021822 684054681 /nfs/dbraw/zinc/05/46/81/684054681.db2.gz UVOGYAZMUFESLK-HNNXBMFYSA-N 1 0 319.449 2.485 50 30 DEEARO CCC#CC[N@H+]1C[C@@H](c2ccc(OC)cc2)[C@H](NC(C)=O)C1 ZINC000095522336 185377391 /nfs/dbraw/zinc/37/73/91/185377391.db2.gz VVLPXDOLRZBOEU-ZWKOTPCHSA-N 1 0 300.402 2.013 50 30 DEEARO N#Cc1c[nH]c(C(=O)NC[C@@H](c2cccc(O)c2)[NH+]2CCCC2)c1 ZINC000095406947 185356211 /nfs/dbraw/zinc/35/62/11/185356211.db2.gz NSSYDJFIOOIKLH-KRWDZBQOSA-N 1 0 324.384 2.159 50 30 DEEARO COc1ccc(C[NH2+]C[C@H]2COC3(CCCC3)O2)cc1C#N ZINC000095459513 185370616 /nfs/dbraw/zinc/37/06/16/185370616.db2.gz KYVZPSOXBGWUNK-HNNXBMFYSA-N 1 0 302.374 2.342 50 30 DEEARO C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)COc1ccc(C#N)cc1 ZINC000106661348 355724295 /nfs/dbraw/zinc/72/42/95/355724295.db2.gz XXHGBSJRMBWCHF-IAGOWNOFSA-N 1 0 313.401 2.022 50 30 DEEARO C=CCNC(NCc1nc(C2CC2)no1)=[NH+][C@H]1CCCSC1 ZINC000195564417 356257955 /nfs/dbraw/zinc/25/79/55/356257955.db2.gz DDTLJVRSAPKMNT-LBPRGKRZSA-N 1 0 321.450 2.064 50 30 DEEARO C=CCc1cc(CN2CCOC[C@H](C[NH+](C)C)C2)ccc1OC ZINC000670434989 540932598 /nfs/dbraw/zinc/93/25/98/540932598.db2.gz JNIYUOLYSZLLCU-QGZVFWFLSA-N 1 0 318.461 2.434 50 30 DEEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](C[C@H](O)c3ccccc3)C2)nc1 ZINC000065567009 184367138 /nfs/dbraw/zinc/36/71/38/184367138.db2.gz HQNVHOBNPJHOBD-AEFFLSMTSA-N 1 0 322.412 2.421 50 30 DEEARO CCC[NH+]=C(NCCCn1cc(C)cn1)N[C@H](C)[C@H]1CCCO1 ZINC000072283475 401706191 /nfs/dbraw/zinc/70/61/91/401706191.db2.gz WIKHOVQFYZMTCB-HZPDHXFCSA-N 1 0 321.469 2.094 50 30 DEEARO N#Cc1cccnc1NC[C@@H](c1ccccc1)N1CCOCC1 ZINC000029525976 401856964 /nfs/dbraw/zinc/85/69/64/401856964.db2.gz ANNRPNKGAJDFRV-KRWDZBQOSA-N 1 0 308.385 2.439 50 30 DEEARO N#Cc1c(N2C[C@@H]3C[N@@H+]4CCCC[C@@H]4[C@@H]3C2)nc2ccccn12 ZINC000096007425 402046398 /nfs/dbraw/zinc/04/63/98/402046398.db2.gz UCNKPADFFWOSES-RRFJBIMHSA-N 1 0 307.401 2.126 50 30 DEEARO N#Cc1ccc(OCC[N@@H+]2CCCC[C@H]2C2OCCO2)cc1 ZINC000069298862 402217503 /nfs/dbraw/zinc/21/75/03/402217503.db2.gz WPDNQHRUDMVIDF-INIZCTEOSA-N 1 0 302.374 2.164 50 30 DEEARO CC1=C(Br)C[N@H+](CCC(=O)N(C)CCC#N)CC1 ZINC000281107871 403058848 /nfs/dbraw/zinc/05/88/48/403058848.db2.gz NASIKHUNZHOPLX-UHFFFAOYSA-N 1 0 314.227 2.123 50 30 DEEARO COCC[NH+]1[C@@H](C)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@@H]1C ZINC000097145270 274033888 /nfs/dbraw/zinc/03/38/88/274033888.db2.gz RVWYQFLEJFSFIW-STQMWFEESA-N 1 0 318.377 2.012 50 30 DEEARO C=CC[NH+](CC=C)C[C@H](O)COCc1ccc(OC)c(OC)c1 ZINC000040459240 518770181 /nfs/dbraw/zinc/77/01/81/518770181.db2.gz DRLWEPXTURVZHR-INIZCTEOSA-N 1 0 321.417 2.255 50 30 DEEARO O=C(C[n+]1ccccc1Br)OCc1ccccc1 ZINC000027752402 527195420 /nfs/dbraw/zinc/19/54/20/527195420.db2.gz MBGIRWVXJCDVJZ-UHFFFAOYSA-N 1 0 307.167 2.480 50 30 DEEARO CCC[C@@H]1C[C@@H]1NC(=[NH+]C)N1CCC(OC[C@H]2CCCO2)CC1 ZINC000240934448 527815827 /nfs/dbraw/zinc/81/58/27/527815827.db2.gz JCCZRAOSJNQZLW-OIISXLGYSA-N 1 0 323.481 2.410 50 30 DEEARO C[NH+]=C(NCCCn1ccnc1)NCc1cc(C)c(F)c(C)c1 ZINC000097021898 684055077 /nfs/dbraw/zinc/05/50/77/684055077.db2.gz UHXFLECTKXLQMN-UHFFFAOYSA-N 1 0 317.412 2.394 50 30 DEEARO CC[C@H](CC#N)[NH2+][C@H](C)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000585117455 789705770 /nfs/dbraw/zinc/70/57/70/789705770.db2.gz DQRVFWXFMVUIKE-MCIONIFRSA-N 1 0 311.426 2.293 50 30 DEEARO CC(C)[N@@H+]1CCCC[C@@H]1C(=O)Nc1ccn(CCCC#N)n1 ZINC000095404323 185355389 /nfs/dbraw/zinc/35/53/89/185355389.db2.gz LJOXNEWQHRGMBC-CQSZACIVSA-N 1 0 303.410 2.388 50 30 DEEARO CNc1cc(N2CCC[C@@H]2C[NH2+]Cc2ccc(C#N)cc2)ncn1 ZINC000072276609 191098072 /nfs/dbraw/zinc/09/80/72/191098072.db2.gz RXLROIGDBISPLO-MRXNPFEDSA-N 1 0 322.416 2.149 50 30 DEEARO N#Cc1cc2n(n1)CCN(C1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000670461433 540937788 /nfs/dbraw/zinc/93/77/88/540937788.db2.gz ZDQSPQCGICZJPM-UHFFFAOYSA-N 1 0 321.428 2.235 50 30 DEEARO C[C@H]1CN(CCOCCOc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000020639675 182241053 /nfs/dbraw/zinc/24/10/53/182241053.db2.gz AEAPCTLHARUWHE-GJZGRUSLSA-N 1 0 304.390 2.063 50 30 DEEARO Cc1c(C[NH2+][C@H](C)c2ccc3c(c2)NC(=O)CO3)cc(C#N)n1C ZINC000065593144 184370407 /nfs/dbraw/zinc/37/04/07/184370407.db2.gz QGAAAEIYTDFLQB-LLVKDONJSA-N 1 0 324.384 2.387 50 30 DEEARO N#Cc1ccc(OCC[N@@H+]2CCCC[C@@H]2Cn2cncn2)cc1 ZINC000071876131 401690500 /nfs/dbraw/zinc/69/05/00/401690500.db2.gz DOEBFUFDYKBMGN-MRXNPFEDSA-N 1 0 311.389 2.083 50 30 DEEARO C[NH+](C)CCNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N ZINC000000528903 401700187 /nfs/dbraw/zinc/70/01/87/401700187.db2.gz FEVLVEIWDADAKR-UHFFFAOYSA-N 1 0 301.306 2.095 50 30 DEEARO C[NH+]=C(NCCc1cccc(O)c1)NCc1ccccc1OC ZINC000073465553 401718239 /nfs/dbraw/zinc/71/82/39/401718239.db2.gz ZQVLZCMCIJWDAU-UHFFFAOYSA-N 1 0 313.401 2.309 50 30 DEEARO C=C1CC[C@H]2[C@@H](C[NH+]3CCCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@]12C ZINC000012661043 401789369 /nfs/dbraw/zinc/78/93/69/401789369.db2.gz UDAYTDZCASOPOV-FCUOWETLSA-N 1 0 317.429 2.384 50 30 biogenic DEEARO N#Cc1ccc(C(=O)N[C@H]2CCC[N@@H+](C3CCCCC3)C2)cn1 ZINC000115377953 401825978 /nfs/dbraw/zinc/82/59/78/401825978.db2.gz POMFOMASTRKRJB-INIZCTEOSA-N 1 0 312.417 2.480 50 30 DEEARO N#Cc1ccc(N2CC[C@@H](C[NH+]3CCOCC3)C2)cc1Cl ZINC000078404358 401850420 /nfs/dbraw/zinc/85/04/20/401850420.db2.gz IRKPIOWEJRMTLS-ZDUSSCGKSA-N 1 0 305.809 2.370 50 30 DEEARO C=CCNc1ccc(C(=O)NCC[C@H]2CCCC[N@H+]2C)cn1 ZINC000015070346 401816144 /nfs/dbraw/zinc/81/61/44/401816144.db2.gz CRIAKINDFOGEBF-OAHLLOKOSA-N 1 0 302.422 2.284 50 30 DEEARO CC[NH+]1CCN([C@@H]2CCN(c3cc(Cl)ccc3C#N)C2)CC1 ZINC000122978621 402104503 /nfs/dbraw/zinc/10/45/03/402104503.db2.gz PUANUTLHADKFFK-MRXNPFEDSA-N 1 0 318.852 2.428 50 30 DEEARO CC(C)C[N@@H+]1CCN(CC#Cc2ccccc2)C[C@H]1CCO ZINC000104469939 402203308 /nfs/dbraw/zinc/20/33/08/402203308.db2.gz OHWKCBKWYJNOHB-LJQANCHMSA-N 1 0 300.446 2.063 50 30 DEEARO COC[C@@]1(C(=O)OC)CCCCN1Cc1ccc(C#N)cc1 ZINC000585133399 405875076 /nfs/dbraw/zinc/87/50/76/405875076.db2.gz GYMSRVOSIIINFW-QGZVFWFLSA-N 1 0 302.374 2.102 50 30 DEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCCO)[C@H]3C[C@@H]12 ZINC000012865927 276877434 /nfs/dbraw/zinc/87/74/34/276877434.db2.gz PXEBPWGMOBBRIV-QYXWGXCQSA-N 1 0 307.434 2.273 50 30 biogenic DEEARO CC[N@@H+](CC#C[C@](O)(c1ccccc1)C1CCCC1)CCO ZINC000067319139 279047342 /nfs/dbraw/zinc/04/73/42/279047342.db2.gz WTJOTEHMBAIEPN-IBGZPJMESA-N 1 0 301.430 2.382 50 30 DEEARO C[C@H](C#N)CN(C)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000043167270 289236696 /nfs/dbraw/zinc/23/66/96/289236696.db2.gz RPJMUJOPAYCNSF-KGLIPLIRSA-N 1 0 304.394 2.218 50 30 DEEARO C[C@H](CNS(=O)(=O)c1cccc(C#N)c1)[N@@H+]1CCCC[C@H]1C ZINC000241869004 534121725 /nfs/dbraw/zinc/12/17/25/534121725.db2.gz STQGUWGLXYGXJY-ZIAGYGMSSA-N 1 0 321.446 2.099 50 30 DEEARO C=CC[N@@H+](CCN1C(=O)NC(C)(C)C1=O)Cc1cccs1 ZINC000026906477 518774239 /nfs/dbraw/zinc/77/42/39/518774239.db2.gz ZPSCIWWVGFGTEV-UHFFFAOYSA-N 1 0 307.419 2.067 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1cc(C)ccc1C ZINC000036097367 518991353 /nfs/dbraw/zinc/99/13/53/518991353.db2.gz NCYYBEGYROOPJZ-GOSISDBHSA-N 1 0 307.434 2.315 50 30 DEEARO C=CCc1cc(Cl)ccc1OCC[NH2+]CCN1CCOCC1 ZINC000020500058 519132421 /nfs/dbraw/zinc/13/24/21/519132421.db2.gz YMTFRHFPJGGJIF-UHFFFAOYSA-N 1 0 324.852 2.369 50 30 DEEARO C/[NH+]=C(\c1ccccc1)N1CCN(CCc2ccccn2)CC1 ZINC000025637446 638575043 /nfs/dbraw/zinc/57/50/43/638575043.db2.gz GBYXXUIFETYOBZ-FMQUCBEESA-N 1 0 308.429 2.318 50 30 DEEARO CSCC[NH+]=C(NCc1ccccc1)NC1CCOCC1 ZINC000095405071 684052941 /nfs/dbraw/zinc/05/29/41/684052941.db2.gz XAFIPXDWUKQJIP-UHFFFAOYSA-N 1 0 307.463 2.264 50 30 DEEARO CCCCCn1cc(CNC(=[NH2+])N2CCSCC2)c(C)n1 ZINC000097032416 684054943 /nfs/dbraw/zinc/05/49/43/684054943.db2.gz WPOBKIWFUWWYQJ-UHFFFAOYSA-N 1 0 309.483 2.245 50 30 DEEARO CCN(C(=O)N(C)C[C@H]1CC[N@H+](C)C1)c1ccc(C#N)cc1 ZINC000089969440 185272246 /nfs/dbraw/zinc/27/22/46/185272246.db2.gz GNWSMVKUPXSQKE-HNNXBMFYSA-N 1 0 300.406 2.388 50 30 DEEARO COc1ccc(C(=O)C[n+]2cc(C)cc(C)c2)cc1[N+](=O)[O-] ZINC000004831589 181158654 /nfs/dbraw/zinc/15/86/54/181158654.db2.gz CSQHDRBUIUXSLJ-UHFFFAOYSA-N 1 0 301.322 2.391 50 30 DEEARO CCC(=O)N1CC[C@@H]([NH2+]Cc2ccc(OC)c(C#N)c2)[C@H](C)C1 ZINC000078897642 355284328 /nfs/dbraw/zinc/28/43/28/355284328.db2.gz TUZUMJCYPOFNKX-CZUORRHYSA-N 1 0 315.417 2.303 50 30 DEEARO C[NH+]=C(NCc1ccco1)NCc1cc(C(=O)OC)ccc1F ZINC000170593856 355986467 /nfs/dbraw/zinc/98/64/67/355986467.db2.gz UHBMLTSUJWQHNO-UHFFFAOYSA-N 1 0 319.336 2.071 50 30 DEEARO CN(C(=[NH2+])NCc1ccnc(N2CCCCCC2)c1)C1CC1 ZINC000170594104 355986989 /nfs/dbraw/zinc/98/69/89/355986989.db2.gz FXFJMWAUONDGPE-UHFFFAOYSA-N 1 0 301.438 2.371 50 30 DEEARO C[NH+]=C(NCc1ccco1)NC[C@@H]1CCN(c2ccccc2)C1 ZINC000252501355 356334505 /nfs/dbraw/zinc/33/45/05/356334505.db2.gz UEYQQATXBHKMJC-HNNXBMFYSA-N 1 0 312.417 2.471 50 30 DEEARO N#Cc1ccnc(N2CCCO[C@H](C[NH+]3CCCCC3)C2)c1 ZINC000670439662 540933239 /nfs/dbraw/zinc/93/32/39/540933239.db2.gz IMKSDLLDWIJJNY-MRXNPFEDSA-N 1 0 300.406 2.034 50 30 DEEARO C=CC[C@]1(CO)CCC[N@H+](CC(=O)NCc2ccccc2F)C1 ZINC000091547422 193071760 /nfs/dbraw/zinc/07/17/60/193071760.db2.gz HEZUVYIGCHMAQE-SFHVURJKSA-N 1 0 320.408 2.093 50 30 DEEARO C[N@@H+]1CCCC[C@@H]1CN1CCN(Cc2cc(C#N)cs2)CC1 ZINC000093148122 193208498 /nfs/dbraw/zinc/20/84/98/193208498.db2.gz SBQUPNJHBALXCS-MRXNPFEDSA-N 1 0 318.490 2.222 50 30 DEEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000095532305 193447100 /nfs/dbraw/zinc/44/71/00/193447100.db2.gz DKBZJNNWRKMSPV-LBPRGKRZSA-N 1 0 305.403 2.037 50 30 DEEARO CC(C)CC[N@@H+]1CCN(CC#Cc2ccccc2)C[C@H]1CCO ZINC000104528557 194013846 /nfs/dbraw/zinc/01/38/46/194013846.db2.gz VAILMVMBKFXHKF-HXUWFJFHSA-N 1 0 314.473 2.453 50 30 DEEARO C/C=C\CCNC(=[NH+]C)N1CCC(OC[C@@H]2CCCO2)CC1 ZINC000221857334 256593683 /nfs/dbraw/zinc/59/36/83/256593683.db2.gz RBKPRFULUVGXGE-QGZUEGPWSA-N 1 0 309.454 2.188 50 30 DEEARO CC1(C)CC(NC(=O)COc2ccc(C#N)cc2)CC(C)(C)[NH2+]1 ZINC000003257819 401723405 /nfs/dbraw/zinc/72/34/05/401723405.db2.gz IASLJHVJULFTTF-UHFFFAOYSA-N 1 0 315.417 2.362 50 30 DEEARO COCC[N@H+](C)CCCNc1nc(C(F)(F)F)ccc1C#N ZINC000071908973 401696045 /nfs/dbraw/zinc/69/60/45/401696045.db2.gz BXVMJONNDHQALQ-UHFFFAOYSA-N 1 0 316.327 2.352 50 30 DEEARO O=C(NCC#CC[NH+]1CCCC1)c1cc(-c2ccccc2)on1 ZINC000075164641 401753152 /nfs/dbraw/zinc/75/31/52/401753152.db2.gz LOKCTHIJFZIJFV-UHFFFAOYSA-N 1 0 309.369 2.171 50 30 DEEARO COc1ccc(CC[NH+]2CCN(c3cc(C#N)ccn3)CC2)cc1 ZINC000029447185 401856442 /nfs/dbraw/zinc/85/64/42/401856442.db2.gz XXCKFIVDROIIGN-UHFFFAOYSA-N 1 0 322.412 2.327 50 30 DEEARO CC(C)Sc1ccc(CC(=O)NCC#CC[NH+](C)C)cc1 ZINC000085470530 401916996 /nfs/dbraw/zinc/91/69/96/401916996.db2.gz LKAWEGWSTMMEBX-UHFFFAOYSA-N 1 0 304.459 2.411 50 30 DEEARO C[NH+]=C(NCCC1=CCOCC1)NC[C@@H]1CCO[C@H]1C(C)(C)C ZINC000095437107 402033031 /nfs/dbraw/zinc/03/30/31/402033031.db2.gz FBNCGESCSXBRBP-JKSUJKDBSA-N 1 0 323.481 2.339 50 30 DEEARO N#Cc1nc(N2CCC[C@@H](C[NH+]3CCOCC3)C2)ccc1Cl ZINC000096429486 402085419 /nfs/dbraw/zinc/08/54/19/402085419.db2.gz FXSCQFZGMGJVRF-ZDUSSCGKSA-N 1 0 320.824 2.155 50 30 DEEARO N#Cc1cc(F)ccc1N1CCC(C[NH+]2CCOCC2)CC1 ZINC000096453503 402090685 /nfs/dbraw/zinc/09/06/85/402090685.db2.gz CZIODZDPQNKIIL-UHFFFAOYSA-N 1 0 303.381 2.246 50 30 DEEARO C[NH+](C)C[C@](C)(O)CNc1ccc(C(F)(F)F)c(C#N)c1 ZINC000097145278 402111516 /nfs/dbraw/zinc/11/15/16/402111516.db2.gz ICSVOCBMLTWQQC-CYBMUJFWSA-N 1 0 301.312 2.302 50 30 DEEARO COCCNC(NCc1ccc(N2CCCC2)cc1)=[NH+]C1CC1 ZINC000071804057 402279781 /nfs/dbraw/zinc/27/97/81/402279781.db2.gz XLMGBNLGHGAEIS-UHFFFAOYSA-N 1 0 316.449 2.131 50 30 DEEARO Cc1ccc(C#N)c(NC2CC[NH+](C[C@@H]3CCOC3)CC2)n1 ZINC000161505123 402389987 /nfs/dbraw/zinc/38/99/87/402389987.db2.gz ZHXZBDWMGQDSIQ-AWEZNQCLSA-N 1 0 300.406 2.175 50 30 DEEARO CC[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 ZINC000247962185 402579623 /nfs/dbraw/zinc/57/96/23/402579623.db2.gz PDDMAFIOKRPGPI-DLBZAZTESA-N 1 0 312.417 2.351 50 30 DEEARO Cc1cnn(CC(=O)NCC2([NH+]3CCCCC3)CCOCC2)c1 ZINC000329432212 225879097 /nfs/dbraw/zinc/87/90/97/225879097.db2.gz IADPAMXWOPAXCW-UHFFFAOYSA-N 1 0 320.437 2.183 50 30 DEEARO C[C@H]([NH2+][C@H]1CCCC[C@H]1NS(C)(=O)=O)c1ccc(C#N)cc1 ZINC000252516639 290044628 /nfs/dbraw/zinc/04/46/28/290044628.db2.gz VMXVKEUVFFFOEW-VBNZEHGJSA-N 1 0 321.446 2.069 50 30 DEEARO C=CCOc1ccc(C[NH2+]Cc2cc(=O)[nH]cn2)cc1CC=C ZINC000065467583 519034858 /nfs/dbraw/zinc/03/48/58/519034858.db2.gz WRPDJJHHVBSFKE-UHFFFAOYSA-N 1 0 311.385 2.353 50 30 DEEARO N#C[C@H]1CC[C@@H](NC(=O)N2CCC([NH+]3CCCCC3)CC2)C1 ZINC000332163462 534752068 /nfs/dbraw/zinc/75/20/68/534752068.db2.gz RABXTNMWOCMAMA-LSDHHAIUSA-N 1 0 304.438 2.339 50 30 DEEARO COc1ccccc1CNC(=[NH2+])NC[C@H](O)C1CCCCC1 ZINC000069654589 524445547 /nfs/dbraw/zinc/44/55/47/524445547.db2.gz HPHRKHXAELQISE-HNNXBMFYSA-N 1 0 305.422 2.041 50 30 DEEARO CCOc1ncccc1CNC(NCc1cccs1)=[NH+]C ZINC000095397073 641163329 /nfs/dbraw/zinc/16/33/29/641163329.db2.gz ZBFAWGZDLRAYNM-UHFFFAOYSA-N 1 0 304.419 2.407 50 30 DEEARO CC[NH+]=C(NCCc1ncc(C)s1)NCCc1cccnc1 ZINC000095964950 1088889986 /nfs/dbraw/zinc/88/99/86/1088889986.db2.gz MMYOTSWWRIFMPF-UHFFFAOYSA-N 1 0 317.462 2.187 50 30 DEEARO CCC[C@H]1CN(c2nccc(C)c2C#N)CC[N@@H+]1CCOC ZINC000612090080 361744009 /nfs/dbraw/zinc/74/40/09/361744009.db2.gz YFBATQIWIYMIHX-HNNXBMFYSA-N 1 0 302.422 2.199 50 30 DEEARO C[C@@H](Nc1ncccc1C#N)C1([NH+]2CCOCC2)CCCC1 ZINC000095411798 185357747 /nfs/dbraw/zinc/35/77/47/185357747.db2.gz WBPVZYGCSOBKAN-CQSZACIVSA-N 1 0 300.406 2.399 50 30 DEEARO [NH2+]=C(NCCc1nc2cc(Cl)ccc2s1)N1CCOCC1 ZINC000097001226 185396182 /nfs/dbraw/zinc/39/61/82/185396182.db2.gz YWVKCNHRTPIWJP-UHFFFAOYSA-N 1 0 324.837 2.139 50 30 DEEARO CCOC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)c1ccccc1)C2 ZINC000001831875 180898033 /nfs/dbraw/zinc/89/80/33/180898033.db2.gz ZIAWRMHVMFDACK-RCDNUKIMSA-N 1 0 318.393 2.016 50 30 DEEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O ZINC000004957365 181179707 /nfs/dbraw/zinc/17/97/07/181179707.db2.gz QAYBFLGNNYPCHJ-CYBMUJFWSA-N 1 0 319.430 2.346 50 30 DEEARO COc1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1OC ZINC000005156411 181211338 /nfs/dbraw/zinc/21/13/38/181211338.db2.gz PNMNHUHMDFNHDZ-UHFFFAOYSA-N 1 0 316.361 2.204 50 30 DEEARO CC(C)c1ccc(C#N)c(NCCC[NH+]2CCC(O)CC2)n1 ZINC000670441772 540934156 /nfs/dbraw/zinc/93/41/56/540934156.db2.gz PSBVYNRNCDMANL-UHFFFAOYSA-N 1 0 302.422 2.335 50 30 DEEARO CNC(=[NH2+])N1CCC(N(CC2CC2)C(=O)OC(C)(C)C)CC1 ZINC000095975399 193470871 /nfs/dbraw/zinc/47/08/71/193470871.db2.gz HSNDIYDMAJCAHY-UHFFFAOYSA-N 1 0 310.442 2.042 50 30 DEEARO COc1ccc(Cl)cc1NC(=[NH2+])Nc1nc(C)c(C)c(=O)[nH]1 ZINC000020018816 182178827 /nfs/dbraw/zinc/17/88/27/182178827.db2.gz CHNKBJSUFMMDCY-UHFFFAOYSA-N 1 0 321.768 2.107 50 30 DEEARO COc1ccccc1/C=C/c1nc(C#N)c(N2CC[NH2+]CC2)o1 ZINC000021799666 182290691 /nfs/dbraw/zinc/29/06/91/182290691.db2.gz GODUGYRGUCAREH-VOTSOKGWSA-N 1 0 310.357 2.135 50 30 DEEARO CN(c1ncccc1C#N)C1CC[NH+](Cc2ccncc2)CC1 ZINC000058280884 184099514 /nfs/dbraw/zinc/09/95/14/184099514.db2.gz BOJAAZHXFWYAPE-UHFFFAOYSA-N 1 0 307.401 2.449 50 30 DEEARO N#CCCN(CCC#N)C(=O)C[N@@H+]1CCS[C@H]2CCCC[C@@H]21 ZINC000075108151 401749319 /nfs/dbraw/zinc/74/93/19/401749319.db2.gz ZIPDLWIQAXBIGL-GJZGRUSLSA-N 1 0 320.462 2.002 50 30 DEEARO C[NH+](C)CCNc1oc(COc2ccc(F)cc2)nc1C#N ZINC000000108784 401688120 /nfs/dbraw/zinc/68/81/20/401688120.db2.gz RDENALXIAPWZFP-UHFFFAOYSA-N 1 0 304.325 2.238 50 30 DEEARO N#CC1(c2ccccc2)CCC([NH2+][C@@H]2CCS(=O)(=O)C2)CC1 ZINC000008328873 401751934 /nfs/dbraw/zinc/75/19/34/401751934.db2.gz PNBGXURHEOBTIP-AQFXKWCLSA-N 1 0 318.442 2.167 50 30 DEEARO C[C@H]1C[NH+](CCCCNC(=O)C#Cc2ccccc2)C[C@H](C)O1 ZINC000085455753 401916910 /nfs/dbraw/zinc/91/69/10/401916910.db2.gz RORMFZFDSSXPDW-IRXDYDNUSA-N 1 0 314.429 2.044 50 30 DEEARO N#Cc1ccc(OCC[NH2+][C@@]2(CO)CCc3ccccc32)cc1 ZINC000089857956 401969022 /nfs/dbraw/zinc/96/90/22/401969022.db2.gz QOPREFBGAUOXKX-LJQANCHMSA-N 1 0 308.381 2.361 50 30 DEEARO CCc1c(C)[nH+]c(N)nc1N1CCN(c2ccc(C#N)cc2)CC1 ZINC000095384520 402030986 /nfs/dbraw/zinc/03/09/86/402030986.db2.gz GNSPIHJTFDLGEY-UHFFFAOYSA-N 1 0 322.416 2.128 50 30 DEEARO N#Cc1nccnc1Nc1cccc(C[NH+]2CCC(O)CC2)c1 ZINC000069737821 402241068 /nfs/dbraw/zinc/24/10/68/402241068.db2.gz XGHGKQCOWPWJAN-UHFFFAOYSA-N 1 0 309.373 2.049 50 30 DEEARO COc1ccc(OC)c(NC(=[NH2+])NCCc2cccc(O)c2)c1 ZINC000070020382 402255406 /nfs/dbraw/zinc/25/54/06/402255406.db2.gz YUOXZXPCVOGXIQ-UHFFFAOYSA-N 1 0 315.373 2.379 50 30 DEEARO C[C@H]1C[N@H+](CCCC(=O)Nc2ccc(C#N)cc2)CCCO1 ZINC000243893751 402446527 /nfs/dbraw/zinc/44/65/27/402446527.db2.gz ATTCESDDHGLAPQ-AWEZNQCLSA-N 1 0 301.390 2.388 50 30 DEEARO N#Cc1ccc(N2CC[NH+](CCCc3cccnc3)CC2)nc1 ZINC000244691877 402448257 /nfs/dbraw/zinc/44/82/57/402448257.db2.gz JKNSCJJQLIZQQB-UHFFFAOYSA-N 1 0 307.401 2.103 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1F)C[C@H]1CCCO1 ZINC000245326119 402453489 /nfs/dbraw/zinc/45/34/89/402453489.db2.gz DFTFQIMCPQICJV-DLBZAZTESA-N 1 0 323.408 2.370 50 30 DEEARO CCO[C@@H]1C[C@@H]([N@H+](C)CC(=O)N(C)CCC#N)C12CCCC2 ZINC000096419745 286245269 /nfs/dbraw/zinc/24/52/69/286245269.db2.gz METGOMVMJZDURX-HUUCEWRRSA-N 1 0 307.438 2.028 50 30 DEEARO C[C@@]1(O)CCOC2(CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000257189279 402701123 /nfs/dbraw/zinc/70/11/23/402701123.db2.gz IDGRSQYKTORPCQ-QGZVFWFLSA-N 1 0 300.402 2.454 50 30 DEEARO Cc1cc(C#N)c(NCCCOC2CC[NH+](C)CC2)nc1C ZINC000534585929 406191550 /nfs/dbraw/zinc/19/15/50/406191550.db2.gz JYMSAYUUSDGXIS-UHFFFAOYSA-N 1 0 302.422 2.483 50 30 DEEARO CC[N@H+](CC(=O)N1CCO[C@H](C)C1)[C@H](C)c1ccc(C#N)cc1 ZINC000106825013 276311969 /nfs/dbraw/zinc/31/19/69/276311969.db2.gz ZBTSRWHHXHXDLC-HUUCEWRRSA-N 1 0 315.417 2.188 50 30 DEEARO C=CCNC(=O)C[NH+]1CCC(CCc2ccc(O)cc2)CC1 ZINC000040050457 518888228 /nfs/dbraw/zinc/88/82/28/518888228.db2.gz AMLNVTMXZZJFMF-UHFFFAOYSA-N 1 0 302.418 2.339 50 30 DEEARO COc1ccc(OCC(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1 ZINC000008553211 524937722 /nfs/dbraw/zinc/93/77/22/524937722.db2.gz WWNNHJDZUZTSAN-UHFFFAOYSA-N 1 0 314.341 2.246 50 30 DEEARO CC[NH+]=C(NCc1ccc(C)cc1O[C@H]1CCOC1)NC1CC1 ZINC000097021963 641615952 /nfs/dbraw/zinc/61/59/52/641615952.db2.gz ROPSOSCPJNXXJP-INIZCTEOSA-N 1 0 317.433 2.380 50 30 DEEARO C[C@H](C[NH+]1CCCC1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000952971867 792830068 /nfs/dbraw/zinc/83/00/68/792830068.db2.gz ABWNFXSQZGDXPF-OAHLLOKOSA-N 1 0 314.429 2.023 50 30 DEEARO C#CCN1CCC([NH2+]CCN2CC[C@@H](c3ccccc3)C2)CC1 ZINC000820365052 1090546050 /nfs/dbraw/zinc/54/60/50/1090546050.db2.gz CWCMUYAQQMOLEW-LJQANCHMSA-N 1 0 311.473 2.163 50 30 DEEARO N#Cc1cccc(S(=O)(=O)Nc2cccc3c2CC[NH2+]C3)c1 ZINC000097014481 185397241 /nfs/dbraw/zinc/39/72/41/185397241.db2.gz ZDXVKRFHLMKSPG-UHFFFAOYSA-N 1 0 313.382 2.005 50 30 DEEARO N#Cc1c(N)nc2c(c1-c1ccccc1OC(F)F)C[NH2+]CC2 ZINC000072166549 191067152 /nfs/dbraw/zinc/06/71/52/191067152.db2.gz VLUBPVCAPHXTRW-UHFFFAOYSA-N 1 0 316.311 2.450 50 30 DEEARO C#CC[NH+]1CCC(C(=O)Nc2ncccc2Br)CC1 ZINC000078994239 355290103 /nfs/dbraw/zinc/29/01/03/355290103.db2.gz VIDNVRDWFXUPDW-UHFFFAOYSA-N 1 0 322.206 2.128 50 30 DEEARO C[NH+](C)CCNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 ZINC000006719598 181376932 /nfs/dbraw/zinc/37/69/32/181376932.db2.gz QOOAFZKTSGEZMH-UHFFFAOYSA-N 1 0 322.434 2.154 50 30 DEEARO C=CC(C)(C)OC[C@@H](O)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022916911 182341018 /nfs/dbraw/zinc/34/10/18/182341018.db2.gz BOPJTFBPRZJEGE-SFHVURJKSA-N 1 0 318.461 2.146 50 30 DEEARO CC(C)[NH2+]C1CCN([C@@H](C)C(=O)Nc2ccccc2C#N)CC1 ZINC000058429659 184116865 /nfs/dbraw/zinc/11/68/65/184116865.db2.gz XZEJIFOKJXPWTG-AWEZNQCLSA-N 1 0 314.433 2.348 50 30 DEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cccs2)cc1OC ZINC000004191616 401725477 /nfs/dbraw/zinc/72/54/77/401725477.db2.gz JCPZFHPTAACXHY-UHFFFAOYSA-N 1 0 320.370 2.437 50 30 DEEARO N#Cc1c(F)cccc1N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000071902778 401695310 /nfs/dbraw/zinc/69/53/10/401695310.db2.gz ACMSALGHZKFMHK-CQSZACIVSA-N 1 0 303.381 2.246 50 30 DEEARO CC(C)[NH+](CC#CCNC(=O)COc1ccccc1F)C(C)C ZINC000075164470 401753203 /nfs/dbraw/zinc/75/32/03/401753203.db2.gz ODWPIGMJCQKUCT-UHFFFAOYSA-N 1 0 320.408 2.443 50 30 DEEARO COc1cccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)c1OC ZINC000018222902 401821789 /nfs/dbraw/zinc/82/17/89/401821789.db2.gz YPGKHYUMOTTXCQ-UHFFFAOYSA-N 1 0 324.384 2.208 50 30 DEEARO COc1cc(C#N)ccc1OCC[N@@H+]1CCC[C@H]1CCCO ZINC000077655398 401823833 /nfs/dbraw/zinc/82/38/33/401823833.db2.gz CBWQFLXGPQRXSJ-HNNXBMFYSA-N 1 0 304.390 2.183 50 30 DEEARO C[C@@H]1CCN(c2nccnc2C#N)CC[N@@H+]1Cc1ccccc1 ZINC000096429855 402085019 /nfs/dbraw/zinc/08/50/19/402085019.db2.gz JEFUWMBAPDRELD-OAHLLOKOSA-N 1 0 307.401 2.449 50 30 DEEARO CC[C@@H]1Oc2ccc(/C(C)=N\O)cc2N(CCC[NH+](C)C)C1=O ZINC000061997437 402108555 /nfs/dbraw/zinc/10/85/55/402108555.db2.gz BKHYUFSMBAEXBQ-BRYHAGSVSA-N 1 0 319.405 2.341 50 30 DEEARO CCc1nc2n(n1)C[C@@H]([NH2+]Cc1cn3ccccc3c1C#N)CC2 ZINC000069769236 402243098 /nfs/dbraw/zinc/24/30/98/402243098.db2.gz DZBYPDDCRHRUAB-AWEZNQCLSA-N 1 0 320.400 2.069 50 30 DEEARO Cn1cc(C[NH2+][C@@H]2CCCN(c3ccc(C#N)cc3F)C2)cn1 ZINC000068991064 402210802 /nfs/dbraw/zinc/21/08/02/402210802.db2.gz MDRMOBYHGWIHBH-OAHLLOKOSA-N 1 0 313.380 2.189 50 30 DEEARO COCCNC(NCCc1ccccn1)=[NH+]C1CCCCC1 ZINC000071804053 402279641 /nfs/dbraw/zinc/27/96/41/402279641.db2.gz RMBWSGHUOQDTQO-UHFFFAOYSA-N 1 0 304.438 2.138 50 30 DEEARO CCO[C@H]1C[C@](CO)([NH2+]Cc2ccc(C#N)cc2F)C1(C)C ZINC000186579924 402444265 /nfs/dbraw/zinc/44/42/65/402444265.db2.gz IZFTVVCVCSFWQG-DOTOQJQBSA-N 1 0 306.381 2.353 50 30 DEEARO N#Cc1c[nH]c(C(=O)NC[C@H]2CC[N@H+](CCc3ccccc3)C2)c1 ZINC000175566412 402817856 /nfs/dbraw/zinc/81/78/56/402817856.db2.gz OBVCRGWHDOOABP-MRXNPFEDSA-N 1 0 322.412 2.181 50 30 DEEARO O=C(Cc1ccon1)NCC1([NH+]2CCCCC2)CCOCC1 ZINC000329830510 404465819 /nfs/dbraw/zinc/46/58/19/404465819.db2.gz KEGVMZCVAICPHN-UHFFFAOYSA-N 1 0 307.394 2.209 50 30 DEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCN(C)C)[C@H]3C[C@H]12 ZINC000020112138 277812457 /nfs/dbraw/zinc/81/24/57/277812457.db2.gz YUNFFDLWPMBXIM-FSNPWBFUSA-N 1 0 320.477 2.452 50 30 biogenic DEEARO C[NH+]=C(NCc1noc(C)n1)N(C)Cc1cc2ccccc2o1 ZINC000088937532 518570210 /nfs/dbraw/zinc/57/02/10/518570210.db2.gz KXAJYMIQCBNVPL-UHFFFAOYSA-N 1 0 313.361 2.332 50 30 DEEARO C=CCn1c(SC[C@@H]2CCCOC2)nnc1C1CC[NH2+]CC1 ZINC000426535958 527341118 /nfs/dbraw/zinc/34/11/18/527341118.db2.gz VNQXPRRMTUJPCR-CYBMUJFWSA-N 1 0 322.478 2.450 50 30 DEEARO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 ZINC000004019422 560193274 /nfs/dbraw/zinc/19/32/74/560193274.db2.gz ALNKTVLUDWIWIH-MFVLPEOLSA-N 1 0 312.413 2.313 50 30 biogenic,in-vitro DEEARO C=CC[NH+]=C(NCc1cccs1)N1CCC(C(=O)OC)CC1 ZINC000073628401 634556774 /nfs/dbraw/zinc/55/67/74/634556774.db2.gz IWVCAWIWUYQGHT-UHFFFAOYSA-N 1 0 321.446 2.265 50 30 DEEARO C[NH+]=C(NC[C@@H](C)c1cccs1)N(C)Cc1cnn(C)c1 ZINC000089018496 684019137 /nfs/dbraw/zinc/01/91/37/684019137.db2.gz LNNXZGPAYQCBQZ-GFCCVEGCSA-N 1 0 305.451 2.293 50 30 DEEARO CC[N+](CC)(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1OC ZINC000005867363 181291793 /nfs/dbraw/zinc/29/17/93/181291793.db2.gz ZTYWTXWGXRJOBF-UHFFFAOYSA-O 1 0 310.374 2.418 50 30 DEEARO N#Cc1cnc(NCC2([NH+]3CCCCC3)CCCC2)nc1N ZINC000670470236 540938380 /nfs/dbraw/zinc/93/83/80/540938380.db2.gz AQRYJYUJYFIFPR-UHFFFAOYSA-N 1 0 300.410 2.141 50 30 DEEARO N#Cc1ccccc1CN1C[C@H](CO)[C@H](C[NH+]2CCCCC2)C1 ZINC000091441276 193055974 /nfs/dbraw/zinc/05/59/74/193055974.db2.gz YENXHYJGYXQANR-RTBURBONSA-N 1 0 313.445 2.084 50 30 DEEARO N#Cc1cccc(CN2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)c1 ZINC000092039004 193146022 /nfs/dbraw/zinc/14/60/22/193146022.db2.gz YRRMSOHLBJRBKZ-RTBURBONSA-N 1 0 313.445 2.084 50 30 DEEARO C[C@@H]1CN(CCOCCOc2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000020639668 182240561 /nfs/dbraw/zinc/24/05/61/182240561.db2.gz AEAPCTLHARUWHE-HUUCEWRRSA-N 1 0 304.390 2.063 50 30 DEEARO C=CCOC[C@@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000020725125 182244447 /nfs/dbraw/zinc/24/44/47/182244447.db2.gz BLBFWBVJNXFJPT-INIZCTEOSA-N 1 0 324.852 2.334 50 30 DEEARO N#Cc1ccc(C[NH+]2CCC(c3ccnn3CCO)CC2)cc1 ZINC000058308583 184103486 /nfs/dbraw/zinc/10/34/86/184103486.db2.gz SILXUJPXXQPTLU-UHFFFAOYSA-N 1 0 310.401 2.127 50 30 DEEARO c1ccc(CN2CCS/C2=[NH+]\CCCN2CCOCC2)cc1 ZINC000012633009 401789332 /nfs/dbraw/zinc/78/93/32/401789332.db2.gz LLMMHIQTKFRWQA-ZCXUNETKSA-N 1 0 319.474 2.314 50 30 DEEARO Cc1csc2nc(CSC(=[NH2+])NC(C)(C)C)cc(=O)n12 ZINC000029500249 401857076 /nfs/dbraw/zinc/85/70/76/401857076.db2.gz QNIKVKQABJNGFQ-UHFFFAOYSA-N 1 0 310.448 2.411 50 30 DEEARO CCC[N@@H+]1CCCN([C@H](C(=O)OC)c2cccc(C#N)c2)CC1 ZINC000083172026 401900427 /nfs/dbraw/zinc/90/04/27/401900427.db2.gz ZALFMGPKMWTUNG-KRWDZBQOSA-N 1 0 315.417 2.190 50 30 DEEARO N#Cc1cccc(C[NH2+]C[C@H](O)COc2ccc(F)cc2)c1 ZINC000048367644 401998854 /nfs/dbraw/zinc/99/88/54/401998854.db2.gz UFLDAGLOMFXIHT-INIZCTEOSA-N 1 0 300.333 2.227 50 30 DEEARO CN(CCC#N)C(=O)C[N@H+](C)CCCOc1ccc(Cl)cc1 ZINC000052450851 402042120 /nfs/dbraw/zinc/04/21/20/402042120.db2.gz MFFMISIOFAOOIV-UHFFFAOYSA-N 1 0 323.824 2.413 50 30 DEEARO C=CCn1cc(C[NH2+]C[C@@H](O)COC2CCCCC2)c(C)n1 ZINC000055343187 402080496 /nfs/dbraw/zinc/08/04/96/402080496.db2.gz NMUHMOILBIKXLP-MRXNPFEDSA-N 1 0 307.438 2.177 50 30 DEEARO C[C@H]1CCCC[N@@H+]1CCNC(=O)NCc1ccc(C#N)cc1F ZINC000069700359 402239211 /nfs/dbraw/zinc/23/92/11/402239211.db2.gz RZPNNFZLVJLIMM-ZDUSSCGKSA-N 1 0 318.396 2.371 50 30 DEEARO CN(c1ccc(C#N)nc1)C1CC[NH+](CCc2ccccn2)CC1 ZINC000195575141 402273420 /nfs/dbraw/zinc/27/34/20/402273420.db2.gz MPYYORAXYYYQGJ-UHFFFAOYSA-N 1 0 321.428 2.492 50 30 DEEARO C[C@H]1C[C@@H]1NC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000071803227 402280047 /nfs/dbraw/zinc/28/00/47/402280047.db2.gz RALBTDQQFCNNTO-YOEHRIQHSA-N 1 0 312.417 2.184 50 30 DEEARO CCNC(NCC1(c2ccc(OC)cc2)CCOCC1)=[NH+]CC ZINC000252499078 402656737 /nfs/dbraw/zinc/65/67/37/402656737.db2.gz RVFMHDRCVQEQMU-UHFFFAOYSA-N 1 0 319.449 2.318 50 30 DEEARO CCC[N@@H+]1CCCN([C@@H](C(=O)OC)c2cccc(C#N)c2)CC1 ZINC000195536420 402850681 /nfs/dbraw/zinc/85/06/81/402850681.db2.gz ZALFMGPKMWTUNG-QGZVFWFLSA-N 1 0 315.417 2.190 50 30 DEEARO N#Cc1c(N2C[C@@H]3C[N@@H+]4CCCC[C@H]4[C@H]3C2)nc2ccccn12 ZINC000252512639 424888465 /nfs/dbraw/zinc/88/84/65/424888465.db2.gz UCNKPADFFWOSES-KKUMJFAQSA-N 1 0 307.401 2.126 50 30 DEEARO C[N@@H+]1CCO[C@@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@H]21 ZINC000108397569 277124585 /nfs/dbraw/zinc/12/45/85/277124585.db2.gz GIXIBSFKMZFZIC-ZIAGYGMSSA-N 1 0 311.307 2.096 50 30 DEEARO C[NH+]=C(NCCc1csc(C)n1)NCC(C)(C)SC ZINC000095406235 518571563 /nfs/dbraw/zinc/57/15/63/518571563.db2.gz NSONEINQXOLGPL-UHFFFAOYSA-N 1 0 300.497 2.301 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cc(OC)cc(OC)c1)C1CC1 ZINC000036095122 518989465 /nfs/dbraw/zinc/98/94/65/518989465.db2.gz IUVODIFKVRRUGL-INIZCTEOSA-N 1 0 321.417 2.232 50 30 DEEARO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(C#N)cc2)C1 ZINC000091255837 524003519 /nfs/dbraw/zinc/00/35/19/524003519.db2.gz PNBJIMGENKQBSL-IAGOWNOFSA-N 1 0 312.417 2.136 50 30 DEEARO C=CCn1c(SC[C@@H]2CCOC2)nnc1C1CC[NH2+]CC1 ZINC000426387892 527342098 /nfs/dbraw/zinc/34/20/98/527342098.db2.gz PMFJLXSHOGBLGK-GFCCVEGCSA-N 1 0 308.451 2.060 50 30 DEEARO CC(C)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(OCC#N)cc2)C1=O ZINC000095406475 185355848 /nfs/dbraw/zinc/35/58/48/185355848.db2.gz AOGKSPGLWQIGSB-XJKSGUPXSA-N 1 0 301.390 2.249 50 30 DEEARO CN(c1nccnc1C#N)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000080607638 192171692 /nfs/dbraw/zinc/17/16/92/192171692.db2.gz RQVDFIIKURTOES-INIZCTEOSA-N 1 0 307.401 2.449 50 30 DEEARO OCC#Cc1ccc(CN2CCC[N@@H+](C3CCCC3)CC2)cc1 ZINC000071764879 191028180 /nfs/dbraw/zinc/02/81/80/191028180.db2.gz TZDQAEHKKLVOHX-UHFFFAOYSA-N 1 0 312.457 2.481 50 30 DEEARO C=CCNC(NCCCc1nc(C)cs1)=[NH+]CCCOC ZINC000075583322 355094752 /nfs/dbraw/zinc/09/47/52/355094752.db2.gz GDRDLHVDLHHIOT-UHFFFAOYSA-N 1 0 310.467 2.142 50 30 DEEARO C=CC[NH+]=C(NCCCc1ccccc1)NCc1nccn1C ZINC000075611913 355097103 /nfs/dbraw/zinc/09/71/03/355097103.db2.gz GCIYXXRBMQKMKG-UHFFFAOYSA-N 1 0 311.433 2.274 50 30 DEEARO C[NH+]=C(NCc1ncnn1C)N[C@H](C)c1cccc2ccccc21 ZINC000086652173 355504067 /nfs/dbraw/zinc/50/40/67/355504067.db2.gz PRMHVYHVJLACIJ-CYBMUJFWSA-N 1 0 322.416 2.395 50 30 DEEARO CC(C)CCC[C@H](C)NC(=[NH2+])NCc1nnc2ccccn21 ZINC000104156242 355717193 /nfs/dbraw/zinc/71/71/93/355717193.db2.gz YJMHTEKGCMBLND-ZDUSSCGKSA-N 1 0 302.426 2.348 50 30 DEEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(Cl)c2Cl)n1 ZINC000005790280 181284313 /nfs/dbraw/zinc/28/43/13/181284313.db2.gz FOINUYVEUYZMIT-UHFFFAOYSA-N 1 0 312.160 2.443 50 30 DEEARO C=CCOc1ccc(C[NH2+]CCN2CCOCC2)cc1OCC ZINC000019370696 182119840 /nfs/dbraw/zinc/11/98/40/182119840.db2.gz LLYLXMVIBLLZNG-UHFFFAOYSA-N 1 0 320.433 2.072 50 30 DEEARO CC(C)C[NH+]1CCC(NC(=O)NCC#Cc2ccccc2)CC1 ZINC000045430574 183508071 /nfs/dbraw/zinc/50/80/71/183508071.db2.gz ZHEDOOILAJHNQI-UHFFFAOYSA-N 1 0 313.445 2.458 50 30 DEEARO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+]12CCN(CC1)CC2 ZINC000013509726 401800906 /nfs/dbraw/zinc/80/09/06/401800906.db2.gz ZJMONDWELKSROR-ZACQAIPSSA-N 1 0 309.474 2.136 50 30 DEEARO C=CCOc1ccc(C(=O)N2CCOC23CC[NH+](C)CC3)cc1 ZINC000013693176 401803317 /nfs/dbraw/zinc/80/33/17/401803317.db2.gz VFAMNIHNDOBVHQ-UHFFFAOYSA-N 1 0 316.401 2.146 50 30 DEEARO CCn1cc(C[N@@H+]2CCCC[C@@H]2CN2CCOCC2)cc1C#N ZINC000077519352 401818656 /nfs/dbraw/zinc/81/86/56/401818656.db2.gz VTWAWOVYUCPBCG-QGZVFWFLSA-N 1 0 316.449 2.066 50 30 DEEARO CC[C@H]1CN(C(C)=O)CC[C@@H]1[NH2+]Cc1ccc(OC)c(C#N)c1 ZINC000089948870 401976429 /nfs/dbraw/zinc/97/64/29/401976429.db2.gz AWHZCCLSKRWTFZ-RDJZCZTQSA-N 1 0 315.417 2.303 50 30 DEEARO CCc1[nH+]c(N)nc(N2CCN(c3ccccc3C#N)CC2)c1C ZINC000095385147 402031170 /nfs/dbraw/zinc/03/11/70/402031170.db2.gz ZPHSJTHUGSSNTM-UHFFFAOYSA-N 1 0 322.416 2.128 50 30 DEEARO N#Cc1cccnc1N[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000095970999 402039081 /nfs/dbraw/zinc/03/90/81/402039081.db2.gz WDVGZNPCJBTETF-QZTJIDSGSA-N 1 0 322.412 2.248 50 30 DEEARO CS(=O)(=O)Cc1ccc(C[NH2+]Cc2cccc(C#N)c2)cc1 ZINC000048779833 402007374 /nfs/dbraw/zinc/00/73/74/402007374.db2.gz HDYNMQKQENWZTO-UHFFFAOYSA-N 1 0 314.410 2.393 50 30 DEEARO C=CC[NH+]1CCC(NC(=O)N[C@@H](C)C[C@@H](O)c2ccco2)CC1 ZINC000096468914 402092988 /nfs/dbraw/zinc/09/29/88/402092988.db2.gz ZJOSRJXNTBFTEF-DZGCQCFKSA-N 1 0 321.421 2.041 50 30 DEEARO CCC(=[NH2+])NOC(=O)C1(NC(=O)OC(C)(C)C)CCCCC1 ZINC000067244928 402155161 /nfs/dbraw/zinc/15/51/61/402155161.db2.gz RYORLNWJLDXFTG-UHFFFAOYSA-N 1 0 313.398 2.439 50 30 DEEARO C[C@@H]1C[N@@H+](C2CCN(c3cccc(F)c3C#N)CC2)CCO1 ZINC000069442774 402224067 /nfs/dbraw/zinc/22/40/67/402224067.db2.gz GJWKRVNHRFBCDP-CYBMUJFWSA-N 1 0 303.381 2.387 50 30 DEEARO CC[NH+]=C(NCc1ccn(C2CCCC2)n1)NCC(C)(C)OC ZINC000225517420 402319789 /nfs/dbraw/zinc/31/97/89/402319789.db2.gz WXJABKFNYLSSCM-UHFFFAOYSA-N 1 0 321.469 2.478 50 30 DEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245326574 402453305 /nfs/dbraw/zinc/45/33/05/402453305.db2.gz GDSNVLBXOJGIFI-ZWKOTPCHSA-N 1 0 323.408 2.370 50 30 DEEARO N#Cc1cccc(C[N@H+]2CC[C@@](C(N)=O)(c3ccccc3)C2)c1 ZINC000411967807 404036585 /nfs/dbraw/zinc/03/65/85/404036585.db2.gz IOSDENINPLBVEL-IBGZPJMESA-N 1 0 305.381 2.187 50 30 DEEARO C=CCn1c(C[NH2+]C)nnc1SC[C@@H](O)c1ccccc1 ZINC000426691141 405374532 /nfs/dbraw/zinc/37/45/32/405374532.db2.gz GACCOVSYUUJWNP-CYBMUJFWSA-N 1 0 304.419 2.009 50 30 DEEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(NS(C)(=O)=O)CC2)CC1 ZINC000065454774 275739601 /nfs/dbraw/zinc/73/96/01/275739601.db2.gz TYINLNAPSXTSJK-OAHLLOKOSA-N 1 0 312.479 2.303 50 30 DEEARO CCc1nc(N2CC[NH2+]CC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000004480604 276700448 /nfs/dbraw/zinc/70/04/48/276700448.db2.gz QDUMNIXEBJNBCJ-UHFFFAOYSA-N 1 0 316.474 2.493 50 30 DEEARO C#CC[NH+]1CCC(C(=O)NCc2cc(Cl)ccc2OC)CC1 ZINC000057173205 518267997 /nfs/dbraw/zinc/26/79/97/518267997.db2.gz PQOUHSAHSJCVIL-UHFFFAOYSA-N 1 0 320.820 2.310 50 30 DEEARO COc1ccc(CNC(=[NH2+])NCc2cccs2)cc1OC ZINC000083960207 524016825 /nfs/dbraw/zinc/01/68/25/524016825.db2.gz ZBUHPTWIHAJTAX-UHFFFAOYSA-N 1 0 305.403 2.370 50 30 DEEARO CC[NH+]=C(NCc1cc(C)on1)NCc1cccc(OC)c1 ZINC000095397070 641162894 /nfs/dbraw/zinc/16/28/94/641162894.db2.gz UINMIQOCWOQWOJ-UHFFFAOYSA-N 1 0 302.378 2.247 50 30 DEEARO CCN(CC)[C@@H](CNC(=[NH2+])N1CCSCC1)c1ccco1 ZINC000097001324 684054813 /nfs/dbraw/zinc/05/48/13/684054813.db2.gz CSZYGVXDYWCDHH-ZDUSSCGKSA-N 1 0 310.467 2.026 50 30 DEEARO C[NH+]=C(NCc1cc(OC)ccc1OC(F)F)NCC(F)F ZINC000097021939 684054822 /nfs/dbraw/zinc/05/48/22/684054822.db2.gz JRXAAJGXTAJYCD-UHFFFAOYSA-N 1 0 323.290 2.227 50 30 DEEARO CC[NH+]=C(NCCc1cccc(F)c1)NC[C@H](O)c1ccco1 ZINC000095959955 1088885314 /nfs/dbraw/zinc/88/53/14/1088885314.db2.gz YFTGHPKOVYNALT-HNNXBMFYSA-N 1 0 319.380 2.250 50 30 DEEARO CC[NH+]=C(NCc1cccc(N(C)C)n1)N[C@H]1CCCSC1 ZINC000095974614 1088900160 /nfs/dbraw/zinc/90/01/60/1088900160.db2.gz XSPAIWKULSFSMW-AWEZNQCLSA-N 1 0 321.494 2.098 50 30 DEEARO C#CCNC(=[NH+]CC)N1CCO[C@@H](c2ccc(Cl)s2)C1 ZINC000097229895 1089513452 /nfs/dbraw/zinc/51/34/52/1089513452.db2.gz VSBCUKCVXMQKPI-LLVKDONJSA-N 1 0 311.838 2.374 50 30 DEEARO C#CCOc1ccc(C[NH2+][C@@]2(CO)CCOc3ccccc32)cc1 ZINC000225649485 186286566 /nfs/dbraw/zinc/28/65/66/186286566.db2.gz OXJQDNMPFBAYAJ-HXUWFJFHSA-N 1 0 323.392 2.459 50 30 DEEARO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](CC#Cc2ccccc2)C1 ZINC000016037042 354035692 /nfs/dbraw/zinc/03/56/92/354035692.db2.gz IQHFPCLTINTZNG-ZWKOTPCHSA-N 1 0 304.393 2.319 50 30 biogenic DEEARO N#Cc1cc(Br)ccc1NCC[N@@H+]1CCCOCC1 ZINC000188497948 200255854 /nfs/dbraw/zinc/25/58/54/200255854.db2.gz WOROIFWJYANDEM-UHFFFAOYSA-N 1 0 324.222 2.455 50 30 DEEARO CC(C)c1ccc(C#N)c(NCCC[N@@H+]2CCC[C@H](O)C2)n1 ZINC000670437749 540933412 /nfs/dbraw/zinc/93/34/12/540933412.db2.gz BEPAATJIZZJDGR-HNNXBMFYSA-N 1 0 302.422 2.335 50 30 DEEARO C[NH+](C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2 ZINC000008694153 181573291 /nfs/dbraw/zinc/57/32/91/181573291.db2.gz IEBSMYXHBGUZAM-UHFFFAOYSA-N 1 0 323.462 2.379 50 30 DEEARO CCCn1cc(C[N@@H+]2CCCN(c3ccc(C#N)cn3)CC2)cn1 ZINC000105792758 194128587 /nfs/dbraw/zinc/12/85/87/194128587.db2.gz NAHYUYIHUHMTPN-UHFFFAOYSA-N 1 0 324.432 2.272 50 30 DEEARO C#CCN(CC=C)C(=O)C1(Oc2ccc(C)cc2)CC[NH2+]CC1 ZINC000065429536 184343498 /nfs/dbraw/zinc/34/34/98/184343498.db2.gz WHGKUTVXFJQQIY-UHFFFAOYSA-N 1 0 312.413 2.144 50 30 DEEARO Cc1ccc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000004902505 256517580 /nfs/dbraw/zinc/51/75/80/256517580.db2.gz AEHHOVNSBFBSSI-UHFFFAOYSA-O 1 0 306.729 2.483 50 30 DEEARO COCC[N@@H+]1CCN(c2ccc3cc(C#N)ccc3n2)C[C@@H]1C ZINC000089939245 401975711 /nfs/dbraw/zinc/97/57/11/401975711.db2.gz KFLONYSSPWSNIV-AWEZNQCLSA-N 1 0 310.401 2.263 50 30 DEEARO CS[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@@H]1[NH+](C)C ZINC000095976759 402040185 /nfs/dbraw/zinc/04/01/85/402040185.db2.gz MKRYKPCCNDCBFH-UONOGXRCSA-N 1 0 304.419 2.068 50 30 DEEARO CS[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@H]1[NH+](C)C ZINC000095976758 402040485 /nfs/dbraw/zinc/04/04/85/402040485.db2.gz MKRYKPCCNDCBFH-ZIAGYGMSSA-N 1 0 304.419 2.068 50 30 DEEARO C[C@H]([NH2+]CCOc1cccc(C#N)c1)c1nnc2ccccn21 ZINC000097111377 402108624 /nfs/dbraw/zinc/10/86/24/402108624.db2.gz SAAUNGZCONFCRX-ZDUSSCGKSA-N 1 0 307.357 2.331 50 30 DEEARO CC(C)NC(=O)NC[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067956228 402180713 /nfs/dbraw/zinc/18/07/13/402180713.db2.gz ADCZGDFUKILONO-HNNXBMFYSA-N 1 0 314.433 2.478 50 30 DEEARO N#CC1(c2ccccc2)CCN(c2cc(CC[NH3+])ncn2)CC1 ZINC000067884933 402177311 /nfs/dbraw/zinc/17/73/11/402177311.db2.gz CXLXBHROXKVPEZ-UHFFFAOYSA-N 1 0 307.401 2.040 50 30 DEEARO N#Cc1ccccc1N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000069347794 402218950 /nfs/dbraw/zinc/21/89/50/402218950.db2.gz NULWOEQVNTZRQL-LJQANCHMSA-N 1 0 307.397 2.414 50 30 DEEARO N#Cc1c(N)nc2c(c1-c1ccc3nsnc3c1)C[C@H]([NH3+])CC2 ZINC000071388636 402273672 /nfs/dbraw/zinc/27/36/72/402273672.db2.gz MDBMYIPQBINEST-SECBINFHSA-N 1 0 322.397 2.023 50 30 DEEARO C[C@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)c1cc(C#N)c[nH]1 ZINC000215405131 402283171 /nfs/dbraw/zinc/28/31/71/402283171.db2.gz XDLFOUNKNJDGIZ-CYBMUJFWSA-N 1 0 308.385 2.063 50 30 DEEARO N#Cc1cccc(C[N@H+]2CC[C@](C(N)=O)(c3ccccc3)C2)c1 ZINC000411967808 404036692 /nfs/dbraw/zinc/03/66/92/404036692.db2.gz IOSDENINPLBVEL-LJQANCHMSA-N 1 0 305.381 2.187 50 30 DEEARO Cc1nc(-c2ccccc2)sc1CNC(=[NH2+])N1CCOCC1 ZINC000097212334 281805660 /nfs/dbraw/zinc/80/56/60/281805660.db2.gz NBHULHWOFAIYLU-UHFFFAOYSA-N 1 0 316.430 2.265 50 30 DEEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)cc1 ZINC000328579886 336226317 /nfs/dbraw/zinc/22/63/17/336226317.db2.gz KAIUKWHQVNQMHF-ICFOKQHNSA-N 1 0 311.386 2.402 50 30 DEEARO C#CCN(CC(=O)NC1(C#N)CCCC1)Cc1ccc(F)cc1 ZINC000058289253 518255217 /nfs/dbraw/zinc/25/52/17/518255217.db2.gz JWNLWRGEESESLC-UHFFFAOYSA-N 1 0 313.376 2.213 50 30 DEEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1cccc(OC)c1OC ZINC000036097259 518992161 /nfs/dbraw/zinc/99/21/61/518992161.db2.gz YKJPGWWOYLGXPU-MRXNPFEDSA-N 1 0 323.433 2.479 50 30 DEEARO N#CC1CCN(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000264240717 534584632 /nfs/dbraw/zinc/58/46/32/534584632.db2.gz HARTZZWHBFICBF-QGZVFWFLSA-N 1 0 312.417 2.206 50 30 DEEARO CCC[NH+]=C(NCCCc1nc(C)no1)NCc1ccco1 ZINC000095405057 641163353 /nfs/dbraw/zinc/16/33/53/641163353.db2.gz KQDAXNMATKWQDY-UHFFFAOYSA-N 1 0 305.382 2.049 50 30 DEEARO CCn1cnnc1CNC(NC[C@@H](C)c1ccc(C)cc1)=[NH+]C ZINC000095406389 684052872 /nfs/dbraw/zinc/05/28/72/684052872.db2.gz NWZQJQHCNCESPX-CQSZACIVSA-N 1 0 314.437 2.075 50 30 DEEARO CCC#CC[NH+]1CCC(CNC(=O)c2cncc(F)c2)CC1 ZINC000822523013 1090635331 /nfs/dbraw/zinc/63/53/31/1090635331.db2.gz FSFZUKDIEQYEGX-UHFFFAOYSA-N 1 0 303.381 2.076 50 30 DEEARO CN(c1nccnc1C#N)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000080607635 192171123 /nfs/dbraw/zinc/17/11/23/192171123.db2.gz RQVDFIIKURTOES-MRXNPFEDSA-N 1 0 307.401 2.449 50 30 DEEARO CC(C)OC(=NC(=O)c1ccccc1F)NCC[NH+]1CCCC1 ZINC000035817126 354164274 /nfs/dbraw/zinc/16/42/74/354164274.db2.gz VYBYQAUFNRZIGP-UHFFFAOYSA-N 1 0 321.396 2.432 50 30 DEEARO CCOCCCNC(=[NH2+])NCc1cccc(Br)c1 ZINC000075127880 355070096 /nfs/dbraw/zinc/07/00/96/355070096.db2.gz VTCMLJNKFOCZCN-UHFFFAOYSA-N 1 0 314.227 2.280 50 30 DEEARO C=CCNC(NCc1nc(C2CC2)no1)=[NH+][C@@H]1CCCSC1 ZINC000195564415 356258131 /nfs/dbraw/zinc/25/81/31/356258131.db2.gz DDTLJVRSAPKMNT-GFCCVEGCSA-N 1 0 321.450 2.064 50 30 DEEARO Cc1ncccc1C[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000237590288 202294797 /nfs/dbraw/zinc/29/47/97/202294797.db2.gz OVNALZUJLHBAKT-UHFFFAOYSA-N 1 0 307.401 2.415 50 30 DEEARO CN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[N@@H+]1C ZINC000670446873 540934657 /nfs/dbraw/zinc/93/46/57/540934657.db2.gz WGFOQAPQQAMCKR-GOSISDBHSA-N 1 0 300.446 2.335 50 30 DEEARO COc1ccc(OC(F)F)c(C[NH+]=C(N(C)C)N(C)C)c1 ZINC000095964958 193462726 /nfs/dbraw/zinc/46/27/26/193462726.db2.gz SJVTWLWGFADTQQ-UHFFFAOYSA-N 1 0 301.337 2.276 50 30 DEEARO COCCC[N@@H+]1CCCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000065577912 184368159 /nfs/dbraw/zinc/36/81/59/184368159.db2.gz UDIBWYSGKPNVIA-UHFFFAOYSA-N 1 0 316.405 2.134 50 30 DEEARO Cc1c(C[NH2+][C@@H](C)c2ccc3c(c2)NC(=O)CO3)cc(C#N)n1C ZINC000065593142 184370544 /nfs/dbraw/zinc/37/05/44/184370544.db2.gz QGAAAEIYTDFLQB-NSHDSACASA-N 1 0 324.384 2.387 50 30 DEEARO Cn1cc(CCC[NH+]2CCN([C@@H](C#N)c3ccccc3)CC2)cn1 ZINC000089755622 401961214 /nfs/dbraw/zinc/96/12/14/401961214.db2.gz DBZWPKOIRBPLEM-IBGZPJMESA-N 1 0 323.444 2.235 50 30 DEEARO CC(C)[C@H](CCO)[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000097141051 402111116 /nfs/dbraw/zinc/11/11/16/402111116.db2.gz GAHGTEXLBWVVNK-AWEZNQCLSA-N 1 0 309.797 2.147 50 30 DEEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCCN(C(=O)COC)CC2)CC1 ZINC000065421603 402124932 /nfs/dbraw/zinc/12/49/32/402124932.db2.gz KEMMQMFTELGYLK-QGZVFWFLSA-N 1 0 306.450 2.470 50 30 DEEARO N#Cc1ccccc1OCC[N@@H+]1CCCC[C@H]1Cn1cncn1 ZINC000069629846 402235718 /nfs/dbraw/zinc/23/57/18/402235718.db2.gz LAPSSBWNQIUWNI-INIZCTEOSA-N 1 0 311.389 2.083 50 30 DEEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCc3sccc3C2)cc1 ZINC000071793321 402278086 /nfs/dbraw/zinc/27/80/86/402278086.db2.gz UNAJYCKWVVYZLT-HNNXBMFYSA-N 1 0 314.410 2.418 50 30 DEEARO CCN1C(=O)CSC1=Nc1ccc(N2CCOCC2)cc1 ZINC000254594518 402671203 /nfs/dbraw/zinc/67/12/03/402671203.db2.gz SLYHBUCOBHVAGO-UHFFFAOYSA-N 1 0 305.403 2.106 50 30 DEEARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2cc(C#N)ccn2)C1 ZINC000299781137 403573338 /nfs/dbraw/zinc/57/33/38/403573338.db2.gz CKJJLEDKNYDDCA-HNNXBMFYSA-N 1 0 300.406 2.034 50 30 DEEARO C=CCNC(=[NH2+])NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 ZINC000058329414 518684322 /nfs/dbraw/zinc/68/43/22/518684322.db2.gz KLWCSNBUMPLGST-CHWSQXEVSA-N 1 0 320.412 2.030 50 30 DEEARO C=CCNC(=O)[C@H](C)N1CCC[N@H+](Cc2ccc(C)cc2)CC1 ZINC000032892862 518923069 /nfs/dbraw/zinc/92/30/69/518923069.db2.gz BLVQYMHNEMTTAU-KRWDZBQOSA-N 1 0 315.461 2.193 50 30 DEEARO C[NH+]=C(NCCCn1ccnc1)NCCSc1ccccc1 ZINC000095397545 641162292 /nfs/dbraw/zinc/16/22/92/641162292.db2.gz ICNUTFNEJPTBHM-UHFFFAOYSA-N 1 0 317.462 2.231 50 30 DEEARO C=CCNC(NCc1cc(OC)c(OC)c(OC)c1)=[NH+]C1CC1 ZINC000078752017 683967025 /nfs/dbraw/zinc/96/70/25/683967025.db2.gz PHHYXPOVTRDXOT-UHFFFAOYSA-N 1 0 319.405 2.096 50 30 DEEARO