smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1cc(Cl)c(CN2CCC[N@H+](C)CC2)cc1OC ZINC000820491556 1091624467 /nfs/dbraw/zinc/62/44/67/1091624467.db2.gz MIAROTUOSASXPP-UHFFFAOYSA-N 1 0 324.852 3.051 50 30 DGEARO C=C(C)COc1ccc(NC(=O)[C@H]2CCCCC[N@H+]2C)cc1 ZINC000820530617 1091625456 /nfs/dbraw/zinc/62/54/56/1091625456.db2.gz NCQAOWGDRZNGJA-QGZVFWFLSA-N 1 0 302.418 3.454 50 30 DGEARO CC(=O)Nc1ccc2nc(CN3CCC[C@@](C)(C#N)C3)ccc2c1 ZINC000826679649 1091756106 /nfs/dbraw/zinc/75/61/06/1091756106.db2.gz IFPVOQTZGMPWAN-IBGZPJMESA-N 1 0 322.412 3.319 50 30 DGEARO Cc1c[nH+]c(C2CC2)n1[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581808516 1092280208 /nfs/dbraw/zinc/28/02/08/1092280208.db2.gz XGOIQDCEQCYVAE-QGZVFWFLSA-N 1 0 320.396 3.028 50 30 DGEARO CC[C@@H](CC#N)[NH2+]C[C@@H](CC(F)(F)F)NC(=O)OC(C)(C)C ZINC000585086309 1094982991 /nfs/dbraw/zinc/98/29/91/1094982991.db2.gz STDAPIFPOHXLSU-WDEREUQCSA-N 1 0 323.359 3.114 50 30 DGEARO N#Cc1cc(C[N@H+](C[C@H]2CCCO2)[C@@H]2CCSC2)ccc1F ZINC000089952658 185271337 /nfs/dbraw/zinc/27/13/37/185271337.db2.gz SJKIBMATILFUHT-HZPDHXFCSA-N 1 0 320.433 3.184 50 30 DGEARO CC[C@H](CO)[N@H+](Cc1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000063881595 432007627 /nfs/dbraw/zinc/00/76/27/432007627.db2.gz RBANPEKPMNGOSF-LJQANCHMSA-N 1 0 312.388 3.470 50 30 DGEARO N#Cc1c(F)cccc1NCC1([NH+]2CCCCC2)CCOCC1 ZINC000072290788 191108129 /nfs/dbraw/zinc/10/81/29/191108129.db2.gz CPLSAGIECFTKSP-UHFFFAOYSA-N 1 0 317.408 3.144 50 30 DGEARO CCC[NH+]1CCC(Cc2noc(-c3ccc(C#N)cc3)n2)CC1 ZINC000067588127 432032873 /nfs/dbraw/zinc/03/28/73/432032873.db2.gz OBZNUGXKGCAWBB-UHFFFAOYSA-N 1 0 310.401 3.273 50 30 DGEARO Cc1ccc[n+](CC(=O)C=C2N(C)c3ccccc3C2(C)C)c1C ZINC000003220741 180993253 /nfs/dbraw/zinc/99/32/53/180993253.db2.gz OIDQLJGGAFJEQG-DEDYPNTBSA-N 1 0 321.444 3.472 50 30 DGEARO O[C@@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000004819719 181156817 /nfs/dbraw/zinc/15/68/17/181156817.db2.gz DQFQFRBUYJPXKR-FQEVSTJZSA-N 1 0 309.384 3.161 50 30 DGEARO N#Cc1ccccc1NC(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000005176195 181213460 /nfs/dbraw/zinc/21/34/60/181213460.db2.gz WLOVIZXJWOAASB-UHFFFAOYSA-N 1 0 309.413 3.055 50 30 DGEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1cccs1 ZINC000005899755 181294591 /nfs/dbraw/zinc/29/45/91/181294591.db2.gz JCAWHUGUHQBVBL-UHFFFAOYSA-N 1 0 308.382 3.150 50 30 DGEARO C=C(C)CN(C)C(=O)NC1CC[NH+]([C@@H](C)c2ccccc2)CC1 ZINC000181128647 199255446 /nfs/dbraw/zinc/25/54/46/199255446.db2.gz SKTATGGCQYREHM-INIZCTEOSA-N 1 0 315.461 3.430 50 30 DGEARO C[N@@H+]1CCc2nc(SCc3ccc(F)cc3)c(C#N)cc2C1 ZINC000019852753 182157177 /nfs/dbraw/zinc/15/71/77/182157177.db2.gz YDLOAXZDAMCJQB-UHFFFAOYSA-N 1 0 313.401 3.373 50 30 DGEARO C=CCNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022064230 182307883 /nfs/dbraw/zinc/30/78/83/182307883.db2.gz MNIZLSQGPAFYOQ-UHFFFAOYSA-N 1 0 306.409 3.161 50 30 DGEARO N#Cc1ccccc1CN1CCC[N@H+](Cc2ccccc2)CC1 ZINC000022807579 182335899 /nfs/dbraw/zinc/33/58/99/182335899.db2.gz VATCWFLXBBOXSJ-UHFFFAOYSA-N 1 0 305.425 3.266 50 30 DGEARO COc1cccc([C@H](CNc2ncccc2C#N)[NH+]2CCCC2)c1 ZINC000040160637 183041527 /nfs/dbraw/zinc/04/15/27/183041527.db2.gz MOZVJYGHVKFSKX-SFHVURJKSA-N 1 0 322.412 3.211 50 30 DGEARO N#Cc1nccnc1Oc1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000065589915 184369213 /nfs/dbraw/zinc/36/92/13/184369213.db2.gz TWENJBWUUHVCHI-UHFFFAOYSA-N 1 0 324.384 3.005 50 30 DGEARO Cc1ccc(C[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)cc1F ZINC000067121400 400147250 /nfs/dbraw/zinc/14/72/50/400147250.db2.gz DGRFPNHHLBWZDG-UHFFFAOYSA-N 1 0 324.403 3.159 50 30 DGEARO CC[NH+](CC)CCN(Cc1ccccc1)c1ncccc1C#N ZINC000079076459 400845507 /nfs/dbraw/zinc/84/55/07/400845507.db2.gz VZNQEZSAHPREFC-UHFFFAOYSA-N 1 0 308.429 3.302 50 30 DGEARO CC1(C)Cc2c(C#N)c(=S)[nH]c([NH+]3CCCCC3)c2CO1 ZINC000000495566 431193837 /nfs/dbraw/zinc/19/38/37/431193837.db2.gz JCBNJHSSZAOTIF-UHFFFAOYSA-N 1 0 303.431 3.457 50 30 DGEARO Cc1ccc(C)c(C(=O)C[n+]2cccc(Br)c2)c1 ZINC000001668836 431236258 /nfs/dbraw/zinc/23/62/58/431236258.db2.gz ULAPBNPDHDBYPN-UHFFFAOYSA-N 1 0 305.195 3.236 50 30 DGEARO CCC[NH+](CC#C[C@@](O)(c1ccccc1)c1cccnc1)CCC ZINC000002270261 431247244 /nfs/dbraw/zinc/24/72/44/431247244.db2.gz KZOADQRVVFSXQY-OAQYLSRUSA-N 1 0 322.452 3.443 50 30 DGEARO N#CC1(Nc2cccc(N)c2)CC[NH+](CCc2ccccc2)CC1 ZINC000071784934 431288300 /nfs/dbraw/zinc/28/83/00/431288300.db2.gz RFCBQHYUXGHZQT-UHFFFAOYSA-N 1 0 320.440 3.282 50 30 DGEARO C[NH2+]CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 ZINC000005996324 431315214 /nfs/dbraw/zinc/31/52/14/431315214.db2.gz PTJADDMMFYXMMG-LJQANCHMSA-N 1 0 310.372 3.471 50 30 endogenous,world DGEARO Cc1ccsc1C[N@H+](C)CCC(=O)Nc1sccc1C#N ZINC000008985044 431418261 /nfs/dbraw/zinc/41/82/61/431418261.db2.gz PPFQQUCWDZBTRP-UHFFFAOYSA-N 1 0 319.455 3.450 50 30 DGEARO C[NH+](C)C1(CNc2ccc([N+](=O)[O-])cc2C#N)CCCCC1 ZINC000008050571 431377040 /nfs/dbraw/zinc/37/70/40/431377040.db2.gz OOXCZSMSXCFWDW-UHFFFAOYSA-N 1 0 302.378 3.143 50 30 DGEARO C[NH+](C)[C@@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccco1 ZINC000027664466 431692384 /nfs/dbraw/zinc/69/23/84/431692384.db2.gz DQPIESNRAHYUSP-LBPRGKRZSA-N 1 0 302.378 3.152 50 30 DGEARO N#Cc1cccc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000028162965 431701359 /nfs/dbraw/zinc/70/13/59/431701359.db2.gz FJJZMEBVLUWYSZ-UHFFFAOYSA-N 1 0 305.381 3.406 50 30 DGEARO C[N@H+](CC(=O)Nc1ccc(C#N)cc1)[C@H]1CCc2ccccc21 ZINC000029483277 431724619 /nfs/dbraw/zinc/72/46/19/431724619.db2.gz ASPZUNVGZIQDTH-SFHVURJKSA-N 1 0 305.381 3.116 50 30 DGEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H](C)c2ccc(C)s2)CC1 ZINC000089656297 431873663 /nfs/dbraw/zinc/87/36/63/431873663.db2.gz HMJVNVZFLRRALT-CQSZACIVSA-N 1 0 321.490 3.457 50 30 DGEARO CC1(C)C(c2cccs2)[N+](=O)[C@]2(CCCCC/C2=N\O)N1O ZINC000013098289 280889643 /nfs/dbraw/zinc/88/96/43/280889643.db2.gz GZMXHZVHUJMUKG-XYGUXCPDSA-N 1 0 323.418 3.022 50 30 DGEARO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCCC3)sc2C1 ZINC000054423518 431971616 /nfs/dbraw/zinc/97/16/16/431971616.db2.gz SFQMFIJMPWQODA-GFCCVEGCSA-N 1 0 317.458 3.169 50 30 DGEARO C=CCn1cc(C[N@H+](CCCCO)Cc2ccccc2)c(C)n1 ZINC000055060930 431975161 /nfs/dbraw/zinc/97/51/61/431975161.db2.gz MKHYMGXGQUBRTM-UHFFFAOYSA-N 1 0 313.445 3.152 50 30 DGEARO CC[N@@H+](Cc1cccc(C#N)c1)C[C@@H]1COc2ccccc2O1 ZINC000096403140 431945192 /nfs/dbraw/zinc/94/51/92/431945192.db2.gz FYCWFFKJLDSNJQ-QGZVFWFLSA-N 1 0 308.381 3.220 50 30 DGEARO Cc1csc(C(C)(C)[NH2+]CCOc2ccc(CC#N)cc2)n1 ZINC000096443391 431949979 /nfs/dbraw/zinc/94/99/79/431949979.db2.gz XKEYRGOQYTUOEC-UHFFFAOYSA-N 1 0 315.442 3.421 50 30 DGEARO CNC(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)=[NH+]C ZINC000058405053 431996278 /nfs/dbraw/zinc/99/62/78/431996278.db2.gz RCXAGIFQRVXMEI-MDAWKPQNSA-N 1 0 305.425 3.079 50 30 DGEARO C[C@H]([NH2+][C@@H](C)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)N(C)C ZINC000328587175 533976016 /nfs/dbraw/zinc/97/60/16/533976016.db2.gz CWELDEDXLIUPFA-GJZGRUSLSA-N 1 0 321.424 3.353 50 30 DGEARO C#CCN(CC(=O)Nc1cccc(F)c1)[C@@H]1CCc2ccccc21 ZINC000032935654 518256020 /nfs/dbraw/zinc/25/60/20/518256020.db2.gz WILAOFACEONCPS-LJQANCHMSA-N 1 0 322.383 3.387 50 30 DGEARO C#CCN(CC(=O)N[C@@H]1CCCC[C@H]1C)[C@@H]1CCc2ccccc21 ZINC000036394469 518256328 /nfs/dbraw/zinc/25/63/28/518256328.db2.gz QSDIHVSSEMHBBK-NSISKUIASA-N 1 0 324.468 3.304 50 30 DGEARO C=CCC[C@@H](C[N@@H+](C)Cc1cccnc1)Oc1ccc(C)nn1 ZINC000067804229 518709972 /nfs/dbraw/zinc/70/99/72/518709972.db2.gz MAKMHZWVOJGGGH-KRWDZBQOSA-N 1 0 312.417 3.026 50 30 DGEARO C=CCn1cc(C[NH2+]Cc2sc(CCC)nc2C)c(C)n1 ZINC000055244810 519280092 /nfs/dbraw/zinc/28/00/92/519280092.db2.gz VGRWHARQRYLHRP-UHFFFAOYSA-N 1 0 304.463 3.385 50 30 DGEARO CCCOc1ccc(C(=O)ON=C2[C@H](C)C[N@@H+](C)C[C@@H]2C)cc1 ZINC000004948638 520338308 /nfs/dbraw/zinc/33/83/08/520338308.db2.gz NWXCDLDVVVRHIC-OKILXGFUSA-N 1 0 318.417 3.206 50 30 DGEARO CCCOc1ccc(C(=O)O/N=C2\C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000004350622 520338511 /nfs/dbraw/zinc/33/85/11/520338511.db2.gz SZLKYLKGKTXXLR-OTSFIGDKSA-N 1 0 318.417 3.348 50 30 DGEARO CCc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 ZINC000023375011 524061969 /nfs/dbraw/zinc/06/19/69/524061969.db2.gz LSRXLABQVYMXPM-UHFFFAOYSA-N 1 0 305.195 3.182 50 30 DGEARO Cc1cc[n+](CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000035606855 525700954 /nfs/dbraw/zinc/70/09/54/525700954.db2.gz LBVUZKDSIIYPMP-UYRXBGFRSA-N 1 0 307.417 3.163 50 30 DGEARO C=CCc1cc(CN(C)C[C@@]2(C)CC[N@H+](C)C2)ccc1OC ZINC000952961345 1096789570 /nfs/dbraw/zinc/78/95/70/1096789570.db2.gz HODJHYQOHOJYHZ-IBGZPJMESA-N 1 0 302.462 3.197 50 30 DGEARO N#Cc1ccc(F)c(C[N@H+](C[C@@H]2CCCO2)[C@@H]2CCSC2)c1 ZINC000095444981 185367297 /nfs/dbraw/zinc/36/72/97/185367297.db2.gz LINYSSZDXIRISD-CVEARBPZSA-N 1 0 320.433 3.184 50 30 DGEARO Cc1c(C[N@H+](C)Cc2cccc(-n3cccn3)c2)cc(C#N)n1C ZINC000072429225 191163445 /nfs/dbraw/zinc/16/34/45/191163445.db2.gz VBIKJVBAKRCVCG-UHFFFAOYSA-N 1 0 319.412 3.023 50 30 DGEARO C=CC[NH2+]Cc1cc(OC)c(OCC=C)cc1Br ZINC000004839788 181160631 /nfs/dbraw/zinc/16/06/31/181160631.db2.gz QZAQKMKWQZPHDV-UHFFFAOYSA-N 1 0 312.207 3.298 50 30 DGEARO CC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000005613561 181264118 /nfs/dbraw/zinc/26/41/18/181264118.db2.gz VOSSQHVFUMVRHK-UHFFFAOYSA-N 1 0 309.172 3.366 50 30 DGEARO N#Cc1ccc(F)c(C[N@H+](C[C@@H]2CCCO2)[C@H]2CCSC2)c1 ZINC000108072043 283150622 /nfs/dbraw/zinc/15/06/22/283150622.db2.gz LINYSSZDXIRISD-HOTGVXAUSA-N 1 0 320.433 3.184 50 30 DGEARO CCC#CC[NH+]1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1 ZINC000091635548 193082094 /nfs/dbraw/zinc/08/20/94/193082094.db2.gz QRTPAQBELKKIQH-UHFFFAOYSA-N 1 0 324.468 3.305 50 30 DGEARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)Nc2ccc(C#N)cc2)C1 ZINC000040145661 183040119 /nfs/dbraw/zinc/04/01/19/183040119.db2.gz JSOZNXZOMAKGIW-GJZGRUSLSA-N 1 0 314.433 3.048 50 30 DGEARO COc1cccc(-c2cc[n+](CC(=O)c3ccc(F)cc3)cn2)c1 ZINC000005671135 256519433 /nfs/dbraw/zinc/51/94/33/256519433.db2.gz QDKHYPKILIREQQ-UHFFFAOYSA-N 1 0 323.347 3.067 50 30 DGEARO CC[C@H](CC#N)[NH2+][C@@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1 ZINC000400978788 400290615 /nfs/dbraw/zinc/29/06/15/400290615.db2.gz UBXHFGUEEUGSNN-QKPAOTATSA-N 1 0 321.465 3.304 50 30 DGEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@H]3C[C@H]12 ZINC000253488018 276877502 /nfs/dbraw/zinc/87/75/02/276877502.db2.gz VMSHHLDIVCLEKR-ZQOJQMTGSA-N 1 0 303.446 3.396 50 30 DGEARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]Cc2cn3ccccc3c2C#N)c1 ZINC000069629514 431206343 /nfs/dbraw/zinc/20/63/43/431206343.db2.gz PJKSMRAGABRBBW-GJZGRUSLSA-N 1 0 307.401 3.055 50 30 DGEARO N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071764297 279496420 /nfs/dbraw/zinc/49/64/20/279496420.db2.gz UQLJIIRVFMOJEF-WCQYABFASA-N 1 0 316.364 3.298 50 30 DGEARO C=CCc1ccccc1OC[C@H](O)C[NH+]1[C@@H](C)CCC[C@@H]1C ZINC000002597477 431258766 /nfs/dbraw/zinc/25/87/66/431258766.db2.gz WKGNRPVVXGGWCM-XYJFISCASA-N 1 0 303.446 3.418 50 30 DGEARO C=CCc1ccc(OC(=O)C[N+](CC)(CC)CC)c(OC)c1 ZINC000003130529 431283761 /nfs/dbraw/zinc/28/37/61/431283761.db2.gz NABAOOPTUXVYIO-UHFFFAOYSA-N 1 0 306.426 3.206 50 30 DGEARO N#Cc1cccc(C[NH2+]C[C@H]2CCN(c3ccc(F)cc3)C2)c1 ZINC000071825401 431294444 /nfs/dbraw/zinc/29/44/44/431294444.db2.gz ZKMHZOSQJALLLA-QGZVFWFLSA-N 1 0 309.388 3.313 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2cccnc2N2CCCCC2)c1 ZINC000071832875 431295315 /nfs/dbraw/zinc/29/53/15/431295315.db2.gz MMTKDEKEHQURRI-UHFFFAOYSA-N 1 0 306.413 3.233 50 30 DGEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccccc2Cl)cc1 ZINC000004191419 431296235 /nfs/dbraw/zinc/29/62/35/431296235.db2.gz DIVTZONAQQDOKN-UHFFFAOYSA-N 1 0 318.760 3.020 50 30 DGEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H](C)c2ccccc2)CC1 ZINC000071879650 431304801 /nfs/dbraw/zinc/30/48/01/431304801.db2.gz VTCHKNSAAVUVJX-HNNXBMFYSA-N 1 0 301.434 3.087 50 30 DGEARO C=CCOc1cc(Br)c(C[NH2+]CC)cc1OC ZINC000002885243 431275112 /nfs/dbraw/zinc/27/51/12/431275112.db2.gz KMKICJNJLZNUTK-UHFFFAOYSA-N 1 0 300.196 3.132 50 30 DGEARO Cc1ccccc1C[N@H+](C)CCC(=O)Nc1sccc1C#N ZINC000008943074 431418808 /nfs/dbraw/zinc/41/88/08/431418808.db2.gz OSLWTGWDDLXITG-UHFFFAOYSA-N 1 0 313.426 3.389 50 30 DGEARO N#Cc1ccc(COCC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000075156601 431457456 /nfs/dbraw/zinc/45/74/56/431457456.db2.gz JFUSBXNKWHPFFX-UHFFFAOYSA-N 1 0 321.424 3.382 50 30 DGEARO CC(C)(CCC#N)C[NH2+]C[C@@H](c1cccs1)N1CCOCC1 ZINC000076042600 431517775 /nfs/dbraw/zinc/51/77/75/431517775.db2.gz BLKIZPRCTZDWCB-HNNXBMFYSA-N 1 0 321.490 3.041 50 30 DGEARO CC[C@@H](CO)[N@H+](Cc1ccc(F)cc1)Cc1ccc(C#N)cc1 ZINC000055271317 280147429 /nfs/dbraw/zinc/14/74/29/280147429.db2.gz BOWBLDSQDMJOSQ-IBGZPJMESA-N 1 0 312.388 3.470 50 30 DGEARO C[N@H+](CC(=O)Nc1ccccc1C#N)[C@H]1CCc2ccccc21 ZINC000029482509 431725105 /nfs/dbraw/zinc/72/51/05/431725105.db2.gz YFCRKKWEUXHNTL-SFHVURJKSA-N 1 0 305.381 3.116 50 30 DGEARO C[NH+](C)CCNc1nc(C2CCCCC2)c2c(c1C#N)CCC2 ZINC000031816854 431765173 /nfs/dbraw/zinc/76/51/73/431765173.db2.gz HTYXNQOHIKJLAM-UHFFFAOYSA-N 1 0 312.461 3.463 50 30 DGEARO COc1ccc([N+](=O)[O-])cc1CSC(=[NH2+])NC1CCCC1 ZINC000029473604 431721925 /nfs/dbraw/zinc/72/19/25/431721925.db2.gz ALYRLWPPVBTRBW-UHFFFAOYSA-N 1 0 309.391 3.094 50 30 DGEARO C=C(C)CN1CCC([NH2+][C@@H]2CCCc3nc(C)sc32)CC1 ZINC000095422058 431925609 /nfs/dbraw/zinc/92/56/09/431925609.db2.gz CHBUEWQDHJEXTG-MRXNPFEDSA-N 1 0 305.491 3.459 50 30 DGEARO CC[C@H](C)[N@H+](CC#Cc1ccccc1)Cc1cnc2nccn2c1 ZINC000055211253 431978252 /nfs/dbraw/zinc/97/82/52/431978252.db2.gz HPJRIOMVGXDNNB-KRWDZBQOSA-N 1 0 318.424 3.382 50 30 DGEARO CC[N@@H+](Cc1cccc(C#N)c1)C[C@H]1COc2ccccc2O1 ZINC000096403141 431945431 /nfs/dbraw/zinc/94/54/31/431945431.db2.gz FYCWFFKJLDSNJQ-KRWDZBQOSA-N 1 0 308.381 3.220 50 30 DGEARO C[C@H]([NH2+]Cc1cccc(Cn2cncn2)c1)c1cccc(C#N)c1 ZINC000097034425 431956053 /nfs/dbraw/zinc/95/60/53/431956053.db2.gz KDSYCSRKWDFAIP-HNNXBMFYSA-N 1 0 317.396 3.049 50 30 DGEARO OCC#Cc1csc(C[N@@H+]2CC[C@H](c3ccc(F)cc3)C2)c1 ZINC000097532450 431970364 /nfs/dbraw/zinc/97/03/64/431970364.db2.gz HQDGVJITARGXMP-INIZCTEOSA-N 1 0 315.413 3.221 50 30 DGEARO C=CC[N@@H+](Cc1csc(-c2cnn(C)c2)n1)C1CCCC1 ZINC000060479068 431999895 /nfs/dbraw/zinc/99/98/95/431999895.db2.gz GVFULKPNSAHFNP-UHFFFAOYSA-N 1 0 302.447 3.474 50 30 DGEARO Cc1ccc(CN2CCN(N=C/C=C/c3ccco3)CC2)cc1 ZINC000254495191 432402769 /nfs/dbraw/zinc/40/27/69/432402769.db2.gz KAIZNBGVGBCMFQ-PZGUYWPUSA-N 1 0 309.413 3.405 50 30 DGEARO C[C@H]([NH2+][C@@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1 ZINC000330440776 432910514 /nfs/dbraw/zinc/91/05/14/432910514.db2.gz PYMGMKPJOKZKDN-WMLDXEAASA-N 1 0 313.445 3.246 50 30 DGEARO CCn1cc(-c2ccc([C@H](C)[NH+]3CCOCC3)cc2)cc1C#N ZINC000426485614 433511176 /nfs/dbraw/zinc/51/11/76/433511176.db2.gz LUACCLFMKDAJIH-HNNXBMFYSA-N 1 0 309.413 3.440 50 30 DGEARO C=CCN1CCN(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)CC1 ZINC000534672964 334321299 /nfs/dbraw/zinc/32/12/99/334321299.db2.gz SMHMVAFSYRODSR-INIZCTEOSA-N 1 0 315.461 3.384 50 30 DGEARO C#Cc1ccc(C[N@@H+](CCO)Cc2ccc(SC)cc2)cc1 ZINC000055326489 518358587 /nfs/dbraw/zinc/35/85/87/518358587.db2.gz UVBPAWJJQOSRDC-UHFFFAOYSA-N 1 0 311.450 3.384 50 30 DGEARO C=CC[NH+](CC=C)CCOCCOc1ccccc1OCC ZINC000004845548 518768980 /nfs/dbraw/zinc/76/89/80/518768980.db2.gz FTMMAUJVULDOSC-UHFFFAOYSA-N 1 0 305.418 3.155 50 30 DGEARO C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3ccoc3)C2)n1C ZINC000019227986 519091139 /nfs/dbraw/zinc/09/11/39/519091139.db2.gz SPQAVTXNNSDOQT-CQSZACIVSA-N 1 0 318.446 3.066 50 30 DGEARO C=CCn1cc(CN2CC[NH+](Cc3cccc(C)c3)CC2)c(C)n1 ZINC000055387415 519277684 /nfs/dbraw/zinc/27/76/84/519277684.db2.gz ATNPUYMENKNNCQ-UHFFFAOYSA-N 1 0 324.472 3.004 50 30 DGEARO C=CCn1cc(CN2CCCC[C@H]2CC[NH+]2CCCC2)c(C)n1 ZINC000055281846 519278519 /nfs/dbraw/zinc/27/85/19/519278519.db2.gz MDSBKAYGUMVXKS-IBGZPJMESA-N 1 0 316.493 3.218 50 30 DGEARO N#CCCCOc1cccc(C[NH2+][C@H]2c3ccccc3C[C@H]2O)c1 ZINC000085333453 526446694 /nfs/dbraw/zinc/44/66/94/526446694.db2.gz QOQQLLXWHGYBPF-UXHICEINSA-N 1 0 322.408 3.117 50 30 DGEARO Nc1cc(N)[nH+]c(SCCC(=O)Nc2cccc(Cl)c2)n1 ZINC000032871076 527456785 /nfs/dbraw/zinc/45/67/85/527456785.db2.gz MURDSPZOQVCDRP-UHFFFAOYSA-N 1 0 323.809 3.065 50 30 DGEARO C=C(Cl)CN1CCC[C@H](c2ncc(Br)cn2)C1 ZINC000952994243 662210926 /nfs/dbraw/zinc/21/09/26/662210926.db2.gz NNJFEXPQWBGNOJ-JTQLQIEISA-N 1 0 316.630 3.171 50 30 DGEARO CC(C)c1ccc(C#N)c(N(C)CC[N@H+](C)C2CCCC2)n1 ZINC001704280002 1202518088 /nfs/dbraw/zinc/51/80/88/1202518088.db2.gz FYRDWEDAFYULFC-UHFFFAOYSA-N 1 0 300.450 3.387 50 30 DGEARO CC(C)(C)[NH2+]CCCNC=C1C(=O)CC2(CCCCC2)CC1=O ZINC000103840860 432012742 /nfs/dbraw/zinc/01/27/42/432012742.db2.gz ILXZQUMWXHGICS-UHFFFAOYSA-N 1 0 320.477 3.121 50 30 DGEARO N#Cc1cc(C(F)(F)F)ccc1N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000104263581 432016743 /nfs/dbraw/zinc/01/67/43/432016743.db2.gz WJYRBOMUKAWSOE-CQSZACIVSA-N 1 0 307.319 3.028 50 30 DGEARO C=CC[NH2+]Cc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1 ZINC000067673886 432034259 /nfs/dbraw/zinc/03/42/59/432034259.db2.gz JLSSZXCZLQXDIJ-UHFFFAOYSA-N 1 0 301.411 3.033 50 30 DGEARO CCOC(=O)C[n+]1c(Cc2ccccc2)sc2ccccc21 ZINC000002870893 180965388 /nfs/dbraw/zinc/96/53/88/180965388.db2.gz PYWJIDYCUDJIAZ-UHFFFAOYSA-N 1 0 312.414 3.343 50 30 DGEARO C=C(C)CN(C)C(=O)NC1CC[NH+]([C@H](C)c2ccccc2)CC1 ZINC000181128664 199255202 /nfs/dbraw/zinc/25/52/02/199255202.db2.gz SKTATGGCQYREHM-MRXNPFEDSA-N 1 0 315.461 3.430 50 30 DGEARO CC(C)Cc1nc(NCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000006760295 181384854 /nfs/dbraw/zinc/38/48/54/181384854.db2.gz YNANLPGGFHDEEI-UHFFFAOYSA-N 1 0 300.450 3.004 50 30 DGEARO C[C@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000095950748 193455878 /nfs/dbraw/zinc/45/58/78/193455878.db2.gz KJCJMOQHMXRZRC-SMDDNHRTSA-N 1 0 305.809 3.318 50 30 DGEARO CC[NH+](CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000019796953 182150632 /nfs/dbraw/zinc/15/06/32/182150632.db2.gz PLQCQYJFTKQHLT-UHFFFAOYSA-N 1 0 305.447 3.169 50 30 DGEARO C=CCNC(=O)C1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000020720841 182243547 /nfs/dbraw/zinc/24/35/47/182243547.db2.gz MMFTWFMPDHAZJT-UHFFFAOYSA-N 1 0 306.409 3.010 50 30 DGEARO OC[C@H]1CCCC[C@H]1[NH2+]CC#Cc1ccc(C(F)(F)F)cc1 ZINC000095941247 285289987 /nfs/dbraw/zinc/28/99/87/285289987.db2.gz ZQPOFNFRYLCGAM-GDBMZVCRSA-N 1 0 311.347 3.198 50 30 DGEARO CC(C)[C@H]1CCC[N@@H+]([C@H](C)C(=O)NC2(C#N)CCCCC2)CC1 ZINC000225432709 256595626 /nfs/dbraw/zinc/59/56/26/256595626.db2.gz OBLRNUNVODUUJA-SJORKVTESA-N 1 0 319.493 3.476 50 30 DGEARO C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H]([NH3+])c1ccnc2ccc(OC)cc21 ZINC000252448032 257214938 /nfs/dbraw/zinc/21/49/38/257214938.db2.gz RIEKOKLABHBCGI-BBNYVJOESA-N 1 0 323.440 3.140 50 30 DGEARO CCCC[N@H+](C[C@@H](O)COc1ccc(C#N)cc1)[C@H](C)CC ZINC000003456649 400082785 /nfs/dbraw/zinc/08/27/85/400082785.db2.gz DFLIOLBUTSRIFA-NVXWUHKLSA-N 1 0 304.434 3.199 50 30 DGEARO C[NH+]=C(NCc1ccccc1)NCc1nccc2ccccc21 ZINC000072271868 400376787 /nfs/dbraw/zinc/37/67/87/400376787.db2.gz OQEDSSQXSXKUCP-UHFFFAOYSA-N 1 0 304.397 3.100 50 30 DGEARO Cc1cc(C#N)cc(NC2CC[NH+]([C@@H](C)c3ccncc3)CC2)n1 ZINC000591822265 400563009 /nfs/dbraw/zinc/56/30/09/400563009.db2.gz VKKDKOKPLFBROU-HNNXBMFYSA-N 1 0 321.428 3.294 50 30 DGEARO Cn1c(Cl)cnc1/C=C\C(=O)c1cccc(C[NH+](C)C)c1 ZINC000606445639 400914642 /nfs/dbraw/zinc/91/46/42/400914642.db2.gz YJKMVJFHHAFDKW-FPLPWBNLSA-N 1 0 303.793 3.031 50 30 DGEARO Cc1cnn([C@H](C)[C@H](C)[NH2+]Cc2cn3ccccc3c2C#N)c1 ZINC000069629517 431204565 /nfs/dbraw/zinc/20/45/65/431204565.db2.gz PJKSMRAGABRBBW-LSDHHAIUSA-N 1 0 307.401 3.055 50 30 DGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@H]3C[C@H]12 ZINC000001280569 431217550 /nfs/dbraw/zinc/21/75/50/431217550.db2.gz VMSHHLDIVCLEKR-VYIWNADRSA-N 1 0 303.446 3.396 50 30 biogenic DGEARO C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1 ZINC000001253279 431218075 /nfs/dbraw/zinc/21/80/75/431218075.db2.gz RFFJDSXWABTUKD-UHFFFAOYSA-N 1 0 306.429 3.166 50 30 DGEARO Cc1ccc[n+](CC(=O)C=C2N(C)c3ccccc3C2(C)C)c1 ZINC000003220744 431286825 /nfs/dbraw/zinc/28/68/25/431286825.db2.gz SCNQRICOMZMIBC-XDHOZWIPSA-N 1 0 307.417 3.163 50 30 DGEARO C[C@H]([NH2+][C@@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 ZINC000012998330 431540147 /nfs/dbraw/zinc/54/01/47/431540147.db2.gz HWFQMJOZHOSZOS-SCLBCKFNSA-N 1 0 305.381 3.162 50 30 DGEARO C=CCSc1nnc([C@H]2CCC[N@@H+](C/C(C)=C/C)C2)n1C ZINC000014953603 431597907 /nfs/dbraw/zinc/59/79/07/431597907.db2.gz QZUPVGZLKYVCCA-BLXFFLACSA-N 1 0 306.479 3.239 50 30 DGEARO C[N@H+](Cc1cccc(C#N)c1)Cc1ccccc1N1CCOCC1 ZINC000016424450 431612188 /nfs/dbraw/zinc/61/21/88/431612188.db2.gz PNAXLJDCYCLRDN-UHFFFAOYSA-N 1 0 321.424 3.027 50 30 DGEARO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)C[C@H](C)O ZINC000035840602 431832981 /nfs/dbraw/zinc/83/29/81/431832981.db2.gz PNHVTDVLNHICMT-HNNXBMFYSA-N 1 0 302.393 3.044 50 30 DGEARO C[N@H+](CC#CCNC(=O)Nc1cccs1)Cc1ccccc1 ZINC000085470641 431839639 /nfs/dbraw/zinc/83/96/39/431839639.db2.gz BFMXCTVHAJGIFN-UHFFFAOYSA-N 1 0 313.426 3.005 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2ccc(Cn3cccn3)cc2)c1 ZINC000048301151 431923191 /nfs/dbraw/zinc/92/31/91/431923191.db2.gz BBSRUBDYVJHGJY-UHFFFAOYSA-N 1 0 302.381 3.093 50 30 DGEARO C=CCn1cc(C[N@@H+](Cc2ccsc2)[C@H](CC)CO)c(C)n1 ZINC000055386552 431980780 /nfs/dbraw/zinc/98/07/80/431980780.db2.gz TVVKSARWAPTUTB-QGZVFWFLSA-N 1 0 319.474 3.212 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2cccc(Cn3cccn3)c2)c1 ZINC000055172058 431977681 /nfs/dbraw/zinc/97/76/81/431977681.db2.gz XBRPKXLJSBNXFN-UHFFFAOYSA-N 1 0 302.381 3.093 50 30 DGEARO C#CC[C@H](C)[NH2+][C@@H](C)CC(=O)N(C)Cc1cccc(Cl)c1 ZINC000095968750 431929866 /nfs/dbraw/zinc/92/98/66/431929866.db2.gz REXSWMDYSIOPDZ-KBPBESRZSA-N 1 0 306.837 3.078 50 30 DGEARO N#Cc1ccc(C[NH+]2CCC(OCc3ccccn3)CC2)cc1 ZINC000215820518 432645379 /nfs/dbraw/zinc/64/53/79/432645379.db2.gz USONCFLYFXJLMD-UHFFFAOYSA-N 1 0 307.397 3.134 50 30 DGEARO COc1ccc(C(=O)C2CC[NH+]([C@H]3CC[C@@H](C#N)C3)CC2)cc1 ZINC000225846227 432700735 /nfs/dbraw/zinc/70/07/35/432700735.db2.gz LNNLSNUONWFIIR-PBHICJAKSA-N 1 0 312.413 3.282 50 30 DGEARO CCn1cc(-c2ccc([C@@H](C)[NH+]3CCOCC3)cc2)cc1C#N ZINC000426485616 433513273 /nfs/dbraw/zinc/51/32/73/433513273.db2.gz LUACCLFMKDAJIH-OAHLLOKOSA-N 1 0 309.413 3.440 50 30 DGEARO Cc1c(-c2ccc([C@@H](C)[NH+]3CCOCC3)cc2)cc(C#N)n1C ZINC000426472747 433507327 /nfs/dbraw/zinc/50/73/27/433507327.db2.gz MOXJWMOIGRXKGH-CQSZACIVSA-N 1 0 309.413 3.265 50 30 DGEARO C[NH+](C)CC(C)(C)NC(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426621797 433541983 /nfs/dbraw/zinc/54/19/83/433541983.db2.gz SWDRKUBSDOJSMC-UHFFFAOYSA-N 1 0 321.424 3.295 50 30 DGEARO C[C@@H](C[N@H+]1C[C@H](C)C[C@H](C)C1)NC(=O)c1occc1CN(C)C ZINC000328590165 434286733 /nfs/dbraw/zinc/28/67/33/434286733.db2.gz ZAJMVRHGQCJBQF-ZNMIVQPWSA-N 1 0 321.465 3.012 50 30 DGEARO C=CC[N@@H+](CCC(=O)Nc1cc(C)on1)Cc1cccs1 ZINC000032738517 518774640 /nfs/dbraw/zinc/77/46/40/518774640.db2.gz AWKBNMHAKYXEIM-UHFFFAOYSA-N 1 0 305.403 3.061 50 30 DGEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1cccc(C)c1 ZINC000036098682 518990384 /nfs/dbraw/zinc/99/03/84/518990384.db2.gz DHCCMCWXJUCSLT-SFHVURJKSA-N 1 0 315.413 3.154 50 30 DGEARO CN(CCC#N)C(=O)CC[N@@H+]1CCC[C@H]1c1cccc(Cl)c1 ZINC000092794406 522667593 /nfs/dbraw/zinc/66/75/93/522667593.db2.gz DEBJFVROIQBANX-INIZCTEOSA-N 1 0 319.836 3.239 50 30 DGEARO [NH2+]=C(NC[C@H](c1ccco1)N1CCCCC1)Nc1ccccc1 ZINC000057752077 526813317 /nfs/dbraw/zinc/81/33/17/526813317.db2.gz PXRPQJXZZFCZHN-MRXNPFEDSA-N 1 0 312.417 3.043 50 30 DGEARO Cc1nc(N(C)CC[N@H+](C)C2CCCC2)c(C#N)c(C)c1C ZINC001529178873 1187539227 /nfs/dbraw/zinc/53/92/27/1187539227.db2.gz SFLAFZQLGOIOGP-UHFFFAOYSA-N 1 0 300.450 3.189 50 30 DGEARO CC[C@H](CC#N)[NH2+]C[C@@H](CC(F)(F)F)NC(=O)OC(C)(C)C ZINC000585086306 1094983124 /nfs/dbraw/zinc/98/31/24/1094983124.db2.gz STDAPIFPOHXLSU-GHMZBOCLSA-N 1 0 323.359 3.114 50 30 DGEARO C[Si](C)(C)C#CCCC[NH+]1CCC(OC[C@H]2CCOC2)CC1 ZINC000585116935 1095010531 /nfs/dbraw/zinc/01/05/31/1095010531.db2.gz MTIDYDSMFNABJZ-KRWDZBQOSA-N 1 0 323.553 3.165 50 30 DGEARO C[NH+](C)CCNC(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 ZINC000097052076 185403927 /nfs/dbraw/zinc/40/39/27/185403927.db2.gz KXRVFNWPLTYCFR-UHFFFAOYSA-N 1 0 324.384 3.034 50 30 DGEARO C[C@@H]1CC[C@H](C)[N@H+]1[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000064725954 432009544 /nfs/dbraw/zinc/00/95/44/432009544.db2.gz XIMUHVLUTQNFDZ-DAYGRLMNSA-N 1 0 311.429 3.036 50 30 DGEARO C[N@H+](CCCC1(C#N)CCOCC1)Cc1cc(F)cc(F)c1 ZINC000225629176 186284994 /nfs/dbraw/zinc/28/49/94/186284994.db2.gz QIEUQLJQAIMFMD-UHFFFAOYSA-N 1 0 308.372 3.497 50 30 DGEARO Cc1ccc(C[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)c(C)c1 ZINC000067011124 432026126 /nfs/dbraw/zinc/02/61/26/432026126.db2.gz NPFIIZIJMUXKSH-UHFFFAOYSA-N 1 0 320.440 3.329 50 30 DGEARO C[NH+](C)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N ZINC000003644699 181043477 /nfs/dbraw/zinc/04/34/77/181043477.db2.gz IAGSPPNEMBPKMI-UHFFFAOYSA-N 1 0 304.781 3.230 50 30 aggregator DGEARO CCN(CC)[P+](C)(c1c(C)nc2ccccn21)N(CC)CC ZINC000004531169 181119951 /nfs/dbraw/zinc/11/99/51/181119951.db2.gz HASMMKSGEOCZTL-UHFFFAOYSA-N 1 0 321.429 3.429 50 30 DGEARO CCOc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1 ZINC000004740710 181145526 /nfs/dbraw/zinc/14/55/26/181145526.db2.gz NVOZYHNLUPZWFN-UHFFFAOYSA-N 1 0 321.194 3.018 50 30 DGEARO O[C@](C#CC[NH+]1CCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000004819720 181156508 /nfs/dbraw/zinc/15/65/08/181156508.db2.gz DQFQFRBUYJPXKR-HXUWFJFHSA-N 1 0 309.384 3.161 50 30 DGEARO C[C@H](Cc1ccsc1)[N@H+](C)Cc1cnc2ccc(C#N)cn12 ZINC000093705679 193295593 /nfs/dbraw/zinc/29/55/93/193295593.db2.gz OASPQKFVUARFCE-CYBMUJFWSA-N 1 0 310.426 3.330 50 30 DGEARO C[C@H]1CCC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1 ZINC000022197672 182312485 /nfs/dbraw/zinc/31/24/85/182312485.db2.gz RLKZMMSVABUIKM-LBPRGKRZSA-N 1 0 317.458 3.169 50 30 DGEARO CCCCCCCCCCS(=O)(=O)CCSC(N)=[NH2+] ZINC000097966190 193771915 /nfs/dbraw/zinc/77/19/15/193771915.db2.gz IUEVCQRWROZQCJ-UHFFFAOYSA-N 1 0 308.513 3.169 50 30 DGEARO COc1ccccc1[C@@H](C)[NH2+][C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000057679369 184046001 /nfs/dbraw/zinc/04/60/01/184046001.db2.gz DTWJPDQTCYPAQU-KGLIPLIRSA-N 1 0 323.396 3.245 50 30 DGEARO COc1ccccc1[C@@H](C)[NH2+][C@H](C)C(=O)Nc1ccccc1C#N ZINC000057679409 184046022 /nfs/dbraw/zinc/04/60/22/184046022.db2.gz VLNSERAETLKFLW-ZIAGYGMSSA-N 1 0 323.396 3.245 50 30 DGEARO C=CCN(CC#Cc1ccccc1)C(=O)C1CC[NH+](C(C)C)CC1 ZINC000065408813 184339306 /nfs/dbraw/zinc/33/93/06/184339306.db2.gz VRSDZZCYVRDZCZ-UHFFFAOYSA-N 1 0 324.468 3.173 50 30 DGEARO CC[NH+]=C(NCc1nc(C)c(C)s1)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000095974946 256550234 /nfs/dbraw/zinc/55/02/34/256550234.db2.gz IAVJSKRPOLYDHH-GASCZTMLSA-N 1 0 320.506 3.347 50 30 DGEARO N#Cc1ccc(F)c(C[N@H+](C[C@H]2CCCO2)[C@H]2CCSC2)c1 ZINC000241277715 256603172 /nfs/dbraw/zinc/60/31/72/256603172.db2.gz LINYSSZDXIRISD-JKSUJKDBSA-N 1 0 320.433 3.184 50 30 DGEARO N#Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000014120121 257233634 /nfs/dbraw/zinc/23/36/34/257233634.db2.gz PNOMXHXYMTVHAI-UHFFFAOYSA-N 1 0 305.381 3.406 50 30 DGEARO Cn1cc(-c2ccc(Br)cc2)[o+]c1-c1cccs1 ZINC000334157689 400187608 /nfs/dbraw/zinc/18/76/08/400187608.db2.gz ARLYPIDSWUIJJT-YPKPFQOOSA-N 1 0 321.219 3.333 50 30 DGEARO COC(=O)[C@@H](C)[C@H]([NH2+]Cc1ccc(C#N)cc1)c1ccccc1 ZINC000079937360 400907588 /nfs/dbraw/zinc/90/75/88/400907588.db2.gz YJDAMBICRLPGQI-KSSFIOAISA-N 1 0 308.381 3.198 50 30 DGEARO CCN(CC)C(=[NH2+])NCc1cc(Oc2ccc(F)cc2)ccn1 ZINC000195535121 400924439 /nfs/dbraw/zinc/92/44/39/400924439.db2.gz YDUULTGPPBVSCU-UHFFFAOYSA-N 1 0 316.380 3.170 50 30 DGEARO CCNC(NCc1sc(-c2ccccc2)nc1C)=[NH+]CC ZINC000252484471 401094727 /nfs/dbraw/zinc/09/47/27/401094727.db2.gz FXJHSPJDNVZZKH-UHFFFAOYSA-N 1 0 302.447 3.194 50 30 DGEARO [NH2+]=C(NCc1ccc(Cl)nc1)Nc1ccc2c(c1)CCC2 ZINC000069529006 226821018 /nfs/dbraw/zinc/82/10/18/226821018.db2.gz BROJBZOQTCKMIV-UHFFFAOYSA-N 1 0 300.793 3.151 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000000000688 431111428 /nfs/dbraw/zinc/11/14/28/431111428.db2.gz LOUPRKONTZGTKE-NIHZBZNOSA-N 1 0 324.424 3.173 50 30 world DGEARO N=C(NOC(=O)c1ccccc1-c1ccccc1)c1ccncc1 ZINC000005013721 431303386 /nfs/dbraw/zinc/30/33/86/431303386.db2.gz ISCRXEQYCZIFPR-UHFFFAOYSA-N 1 0 317.348 3.226 50 30 DGEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccs1 ZINC000004802286 431305222 /nfs/dbraw/zinc/30/52/22/431305222.db2.gz DENNSFYXNIEZBU-GPILYODUSA-N 1 0 312.485 3.302 50 30 DGEARO COc1cccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c1 ZINC000005671072 431312289 /nfs/dbraw/zinc/31/22/89/431312289.db2.gz OCBLJFLMCBRGOH-UHFFFAOYSA-N 1 0 318.396 3.456 50 30 DGEARO N#Cc1ccccc1NC(=O)C[NH2+][C@@H]1CCCc2ccccc21 ZINC000006890492 431322444 /nfs/dbraw/zinc/32/24/44/431322444.db2.gz ZUJUDADZZWDIQN-GOSISDBHSA-N 1 0 305.381 3.164 50 30 DGEARO Cc1c2cc(C)ccc2oc1-c1c(C#N)c(N)nc2c1C[NH2+]CC2 ZINC000072157919 431330751 /nfs/dbraw/zinc/33/07/51/431330751.db2.gz OALCYOGZWVJKSY-UHFFFAOYSA-N 1 0 318.380 3.211 50 30 DGEARO C=CC(C)(C)OC[C@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000012381798 431504033 /nfs/dbraw/zinc/50/40/33/431504033.db2.gz UAWSHYSQIUMDJE-LJQANCHMSA-N 1 0 317.473 3.283 50 30 DGEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCc3sccc3C2)cc1 ZINC000026343775 431672683 /nfs/dbraw/zinc/67/26/83/431672683.db2.gz HFHPSISIYIEQDR-UHFFFAOYSA-N 1 0 311.410 3.007 50 30 DGEARO C[NH+](C)[C@@H](CNc1oc(-c2ccco2)nc1C#N)c1ccco1 ZINC000027740739 431695351 /nfs/dbraw/zinc/69/53/51/431695351.db2.gz IEMURDOABCZMSG-LBPRGKRZSA-N 1 0 312.329 3.114 50 30 DGEARO CC[NH+]=C(NCc1nc(C)c(C)s1)N1C[C@@H]2CCCC[C@H]2C1 ZINC000095974948 280843167 /nfs/dbraw/zinc/84/31/67/280843167.db2.gz IAVJSKRPOLYDHH-GJZGRUSLSA-N 1 0 320.506 3.347 50 30 DGEARO N#Cc1ccc(C[NH2+]Cc2ccc(Cn3cccn3)cc2)cc1 ZINC000048301145 431922845 /nfs/dbraw/zinc/92/28/45/431922845.db2.gz SCLGZNYYLFCLHK-UHFFFAOYSA-N 1 0 302.381 3.093 50 30 DGEARO N#Cc1csc(C[NH2+][C@@H]2CCN(c3ncccc3Cl)C2)c1 ZINC000089773227 431878384 /nfs/dbraw/zinc/87/83/84/431878384.db2.gz JVSMRRJTOUIBST-GFCCVEGCSA-N 1 0 318.833 3.037 50 30 DGEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@@H](O)c1ccc(F)cc1F ZINC000051322598 431950930 /nfs/dbraw/zinc/95/09/30/431950930.db2.gz OHQYIAXOOUMSBJ-QGZVFWFLSA-N 1 0 302.324 3.002 50 30 DGEARO CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[N@H+](CCC(C)(C)C#N)CC2 ZINC000096494244 431954340 /nfs/dbraw/zinc/95/43/40/431954340.db2.gz ZEHXHOVQPJVXGO-CABCVRRESA-N 1 0 321.465 3.400 50 30 DGEARO COc1ccc(C[NH2+][C@@H](C)c2cccc(C#N)c2)cc1NC(C)=O ZINC000097034493 431956140 /nfs/dbraw/zinc/95/61/40/431956140.db2.gz CZARBLSDJLINGH-ZDUSSCGKSA-N 1 0 323.396 3.376 50 30 DGEARO CCOC(=O)N(C)C1CC[NH+]([C@H](C)c2cccc(C#N)c2)CC1 ZINC000225457355 432690759 /nfs/dbraw/zinc/69/07/59/432690759.db2.gz GOUARIPQWNIDHF-CQSZACIVSA-N 1 0 315.417 3.172 50 30 DGEARO C=CCn1c(C[NH2+]C)nnc1SCC1CCC(F)(F)CC1 ZINC000426547580 433529607 /nfs/dbraw/zinc/52/96/07/433529607.db2.gz HCJYMPILFHLVTM-UHFFFAOYSA-N 1 0 316.421 3.101 50 30 DGEARO C=CCC[C@@H](C[N@@H+](C)Cc1cccnc1)Oc1ccc(C#N)nc1 ZINC000067688646 518710002 /nfs/dbraw/zinc/71/00/02/518710002.db2.gz XGSVXCBHXORPED-IBGZPJMESA-N 1 0 322.412 3.194 50 30 DGEARO C=CCC[C@@H](O)C[N@H+](Cc1ccc(OC)c(OC)c1)CC(C)C ZINC000036095649 518719587 /nfs/dbraw/zinc/71/95/87/518719587.db2.gz LDUNAIJSTHLOPA-QGZVFWFLSA-N 1 0 321.461 3.489 50 30 DGEARO CCCOc1ccc(C(=O)O/N=C2\C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000004350620 520337436 /nfs/dbraw/zinc/33/74/36/520337436.db2.gz SZLKYLKGKTXXLR-JOUJLLDFSA-N 1 0 318.417 3.348 50 30 DGEARO CCCOc1ccc(C(=O)ON=C2[C@H](C)C[NH+](C)C[C@H]2C)cc1 ZINC000004948642 520338368 /nfs/dbraw/zinc/33/83/68/520338368.db2.gz NWXCDLDVVVRHIC-ZIAGYGMSSA-N 1 0 318.417 3.206 50 30 DGEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccc(C)c3)nc2)cc1 ZINC000006317622 523594395 /nfs/dbraw/zinc/59/43/95/523594395.db2.gz XPZOEUFYQYQYGW-UHFFFAOYSA-N 1 0 319.384 3.236 50 30 DGEARO Cc1ccc(C[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C(C)C)s1 ZINC000058147675 524403992 /nfs/dbraw/zinc/40/39/92/524403992.db2.gz JLLIDUKNOBGNGS-KRWDZBQOSA-N 1 0 319.474 3.075 50 30 DGEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)C=Cc1ccccc1 ZINC000004886985 526814755 /nfs/dbraw/zinc/81/47/55/526814755.db2.gz NWURZDZPOXUCMD-DHZHZOJOSA-N 1 0 314.772 3.411 50 30 DGEARO C=CCn1cc(C[NH2+]CCc2nc3ccccc3n2CC)c(C)n1 ZINC000055108765 527372441 /nfs/dbraw/zinc/37/24/41/527372441.db2.gz YJXZRSVWWJTDSS-UHFFFAOYSA-N 1 0 323.444 3.079 50 30 DGEARO C[C@@H](CC#N)[NH2+]CCC(=O)Nc1cc(Cl)ccc1Cl ZINC000585116233 547024815 /nfs/dbraw/zinc/02/48/15/547024815.db2.gz MWYASXGCFQGVNP-VIFPVBQESA-N 1 0 300.189 3.214 50 30 DGEARO N#Cc1ccccc1NC1CC[NH+](CCc2ccncc2)CC1 ZINC000584906615 575938051 /nfs/dbraw/zinc/93/80/51/575938051.db2.gz HRTXUOXGXIMBME-UHFFFAOYSA-N 1 0 306.413 3.072 50 30 DGEARO C=CCC(=O)N1CC[C@]2(C1)CCC[N@H+](CCc1ccccc1)C2 ZINC000012708433 657570872 /nfs/dbraw/zinc/57/08/72/657570872.db2.gz GOXWPKYNPKSMRM-HXUWFJFHSA-N 1 0 312.457 3.120 50 30 DGEARO COC[C@H](C)[N@H+](Cc1c[nH]c(C#N)c1)Cc1cccc(F)c1 ZINC000952988474 662210847 /nfs/dbraw/zinc/21/08/47/662210847.db2.gz RKNUCVLWICODJV-ZDUSSCGKSA-N 1 0 301.365 3.063 50 30 DGEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1F)c1ccc([S@@](C)=O)cc1 ZINC000095421991 185360966 /nfs/dbraw/zinc/36/09/66/185360966.db2.gz OQTVSXZPNANJPU-YTEVENLXSA-N 1 0 316.401 3.286 50 30 DGEARO CCn1cc(CN2CC[NH+](Cc3cccc(C)c3)CC2)cc1C#N ZINC000072166251 191064940 /nfs/dbraw/zinc/06/49/40/191064940.db2.gz KQNLIOFUUMHDEW-UHFFFAOYSA-N 1 0 322.456 3.006 50 30 DGEARO COc1cc(Oc2ncccc2C#N)ccc1C[NH+]1CCCC1 ZINC000067740083 432038436 /nfs/dbraw/zinc/03/84/36/432038436.db2.gz XGCQTCXXSNGDCP-UHFFFAOYSA-N 1 0 309.369 3.350 50 30 DGEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc(C)cc2Cl)cc1 ZINC000004682701 181136563 /nfs/dbraw/zinc/13/65/63/181136563.db2.gz VGWZLJJPLHKPFP-UHFFFAOYSA-N 1 0 302.761 3.434 50 30 DGEARO CCc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)o1 ZINC000067834380 432043205 /nfs/dbraw/zinc/04/32/05/432043205.db2.gz NFSZTIXZOSKIAY-IINYFYTJSA-N 1 0 308.385 3.049 50 30 DGEARO Cc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000004831571 181158573 /nfs/dbraw/zinc/15/85/73/181158573.db2.gz CYFAAOKVTJAJJO-UHFFFAOYSA-N 1 0 307.329 3.227 50 30 DGEARO C=CCc1cc(OC)ccc1OCCCC[NH2+]CCCOC ZINC000004845052 181162518 /nfs/dbraw/zinc/16/25/18/181162518.db2.gz ABXPLYOTNDWTQU-UHFFFAOYSA-N 1 0 307.434 3.209 50 30 DGEARO Cc1ccc2nc(C3C(O)=CN(C4CCCCCC4)C3=[NH2+])[nH]c2c1 ZINC000005182905 181214207 /nfs/dbraw/zinc/21/42/07/181214207.db2.gz JFBINPFGDZAGQN-UHFFFAOYSA-N 1 0 324.428 3.106 50 30 DGEARO C[NH+](C)CCCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2 ZINC000006669796 181368698 /nfs/dbraw/zinc/36/86/98/181368698.db2.gz YJTRHPBYYHAWHZ-UHFFFAOYSA-N 1 0 324.428 3.456 50 30 DGEARO O=C1OC(c2ccccc2)[N+](=O)C1=Cc1c[nH]c2ccccc12 ZINC000019702039 182137810 /nfs/dbraw/zinc/13/78/10/182137810.db2.gz SQESNXUIHUOFFB-YBEGLDIGSA-N 1 0 304.305 3.023 50 30 DGEARO Cc1nnc(NC2CC[NH+](Cc3ccccc3)CC2)c(C#N)c1C ZINC000024052696 182373622 /nfs/dbraw/zinc/37/36/22/182373622.db2.gz QZCIKVZPNQRTHZ-UHFFFAOYSA-N 1 0 321.428 3.042 50 30 DGEARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)Nc2ccc(C#N)cc2)C1 ZINC000040145662 183040003 /nfs/dbraw/zinc/04/00/03/183040003.db2.gz JSOZNXZOMAKGIW-HUUCEWRRSA-N 1 0 314.433 3.048 50 30 DGEARO N#Cc1cccc(C[NH2+]CCc2cnn(-c3ccccc3)c2)c1 ZINC000042206892 183242742 /nfs/dbraw/zinc/24/27/42/183242742.db2.gz UPWNOAVBSCQBNK-UHFFFAOYSA-N 1 0 302.381 3.076 50 30 DGEARO CCC[NH+]=C(NCCc1csc(C)n1)NCc1cccs1 ZINC000075138407 400562602 /nfs/dbraw/zinc/56/26/02/400562602.db2.gz ZRTDJVYAEBDBGI-UHFFFAOYSA-N 1 0 322.503 3.201 50 30 DGEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(C)cc2Cl)cc1 ZINC000004755300 274105388 /nfs/dbraw/zinc/10/53/88/274105388.db2.gz QUHWSJSDQPRSNF-UHFFFAOYSA-N 1 0 318.760 3.134 50 30 DGEARO COc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4[NH+]=C3C2)cc1 ZINC000005342770 277927018 /nfs/dbraw/zinc/92/70/18/277927018.db2.gz QYPRBYLRUZASNE-WBAXXEDZSA-N 1 0 324.424 3.381 50 30 DGEARO CC1CC[NH+](Cc2cccc(CNC(=O)C(C)(C)C#N)c2)CC1 ZINC000069895115 431229281 /nfs/dbraw/zinc/22/92/81/431229281.db2.gz DTZWOFILZAEAQN-UHFFFAOYSA-N 1 0 313.445 3.084 50 30 DGEARO COc1cc2c(cc1OC)C(CCCC#N)=[N+](C)C(C)(C)C2 ZINC000001820700 431239457 /nfs/dbraw/zinc/23/94/57/431239457.db2.gz DTVJLUUQSZVJKD-UHFFFAOYSA-N 1 0 301.410 3.164 50 30 biogenic DGEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1ccccc1 ZINC000003363436 431293811 /nfs/dbraw/zinc/29/38/11/431293811.db2.gz PAOIZDCWRQWLCC-UHFFFAOYSA-O 1 0 303.385 3.204 50 30 DGEARO C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccccc1 ZINC000004828760 431302695 /nfs/dbraw/zinc/30/26/95/431302695.db2.gz FEMOCSLIXIJWDV-GPLLRDDGSA-N 1 0 306.456 3.240 50 30 DGEARO Cc1ccccc1C[n+]1ccc(/C=C2/Cn3cccc3C2=O)cc1 ZINC000009498973 431435806 /nfs/dbraw/zinc/43/58/06/431435806.db2.gz HWVHXZWAVIFSGB-UYRXBGFRSA-N 1 0 315.396 3.412 50 30 DGEARO C[N@H+](Cc1ccc(C#N)cc1)Cc1ccccc1N1CCOCC1 ZINC000012545438 431516716 /nfs/dbraw/zinc/51/67/16/431516716.db2.gz ZQKDQQZVSJHHRB-UHFFFAOYSA-N 1 0 321.424 3.027 50 30 DGEARO C[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000013042169 431543982 /nfs/dbraw/zinc/54/39/82/431543982.db2.gz FKKIZTIWKYSTHI-RYUDHWBXSA-N 1 0 305.809 3.128 50 30 DGEARO CC(C)c1nc(OCCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000013693108 431566121 /nfs/dbraw/zinc/56/61/21/431566121.db2.gz XUAHRNAUZDKSRZ-UHFFFAOYSA-N 1 0 301.434 3.286 50 30 DGEARO CC(=O)C1=C(C)[NH+]=C2Nc3ccccc3N2[C@H]1c1ccccn1 ZINC000015108037 431604020 /nfs/dbraw/zinc/60/40/20/431604020.db2.gz LWSZYFSVZXFOQQ-KRWDZBQOSA-N 1 0 304.353 3.287 50 30 DGEARO C[NH+]1CCC(C#CC(O)(c2ccccc2)c2ccccc2)CC1 ZINC000016134210 431609168 /nfs/dbraw/zinc/60/91/68/431609168.db2.gz MBKPZXKCWLKVFC-UHFFFAOYSA-N 1 0 305.421 3.268 50 30 DGEARO CC(C)Cc1nc(C#N)c(NC[C@H](c2ccccc2)[NH+](C)C)o1 ZINC000027990776 431701330 /nfs/dbraw/zinc/70/13/30/431701330.db2.gz VEJGLVIOTABZET-MRXNPFEDSA-N 1 0 312.417 3.460 50 30 DGEARO Fc1ccc(CN=C2Nc3ccccc3NC23CC[NH2+]CC3)cc1 ZINC000032918745 431801732 /nfs/dbraw/zinc/80/17/32/431801732.db2.gz RWFIDHLHJQGQAC-UHFFFAOYSA-N 1 0 324.403 3.384 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2cccc(NC(=O)C3CC3)c2)c1 ZINC000048355052 431924749 /nfs/dbraw/zinc/92/47/49/431924749.db2.gz DUDZKWZCILNMPW-UHFFFAOYSA-N 1 0 305.381 3.197 50 30 DGEARO N#Cc1ccccc1C[N@H+]1CCCN(c2ccc(F)cc2)CC1 ZINC000097679868 431973719 /nfs/dbraw/zinc/97/37/19/431973719.db2.gz OBEQHKBRLATNMY-UHFFFAOYSA-N 1 0 309.388 3.410 50 30 DGEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@@H](O)c1cc(F)ccc1F ZINC000051322601 431950925 /nfs/dbraw/zinc/95/09/25/431950925.db2.gz QSNOLPWVMXBVRQ-QGZVFWFLSA-N 1 0 302.324 3.002 50 30 DGEARO CC(C)c1nnc(NC(=O)[C@@H]2CC[N@@H+](C3CCCCC3)C2)[nH]1 ZINC000096452083 431951000 /nfs/dbraw/zinc/95/10/00/431951000.db2.gz XJFZRCKFAQBIAM-GFCCVEGCSA-N 1 0 305.426 3.171 50 30 DGEARO C[C@H]([NH2+]C[C@@H]1CC(=O)Nc2ccccc21)c1cccc(C#N)c1 ZINC000097034621 431956810 /nfs/dbraw/zinc/95/68/10/431956810.db2.gz LXSKBDCZOKHPTD-BBRMVZONSA-N 1 0 305.381 3.335 50 30 DGEARO C[C@H]([NH2+]C[C@H]1CC(=O)Nc2ccccc21)c1cccc(C#N)c1 ZINC000097034623 431957321 /nfs/dbraw/zinc/95/73/21/431957321.db2.gz LXSKBDCZOKHPTD-XJKSGUPXSA-N 1 0 305.381 3.335 50 30 DGEARO CC[NH+]1CCN(c2ccc(N=Cc3ccccc3O)cc2)CC1 ZINC000252634230 432385094 /nfs/dbraw/zinc/38/50/94/432385094.db2.gz WLFWOPUZPHXQQU-UHFFFAOYSA-N 1 0 309.413 3.285 50 30 DGEARO N#Cc1ccc(NC(=O)CC[NH+]2C[C@@H]3CCC[C@H]3C2)cc1Cl ZINC000153343468 432401104 /nfs/dbraw/zinc/40/11/04/432401104.db2.gz XBQZCHYXUILZNB-KBPBESRZSA-N 1 0 317.820 3.272 50 30 DGEARO N#Cc1ccnc(NCc2nccn2CCCc2ccccc2)c1 ZINC000330032583 432890115 /nfs/dbraw/zinc/89/01/15/432890115.db2.gz PJPADSSXZRCFOS-UHFFFAOYSA-N 1 0 317.396 3.395 50 30 DGEARO Cc1ccccc1CN(CC[NH+](C)C)Cc1cccc(C#N)c1 ZINC000055401237 302098777 /nfs/dbraw/zinc/09/87/77/302098777.db2.gz INGDRBGHOOVQCP-UHFFFAOYSA-N 1 0 307.441 3.431 50 30 DGEARO C=CCC[C@H](C[N@@H+](C)Cc1cccnc1)Oc1ccc(C)nn1 ZINC000067804230 518721286 /nfs/dbraw/zinc/72/12/86/518721286.db2.gz MAKMHZWVOJGGGH-QGZVFWFLSA-N 1 0 312.417 3.026 50 30 DGEARO C=CCOc1ccccc1OCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000020652641 519072383 /nfs/dbraw/zinc/07/23/83/519072383.db2.gz FGIOIGOZSVBXRB-HZPDHXFCSA-N 1 0 305.418 3.130 50 30 DGEARO C=CCc1cc(Cl)ccc1OCCCN1CC[NH+](C)CC1 ZINC000020118162 519132803 /nfs/dbraw/zinc/13/28/03/519132803.db2.gz AFTZEHUHCDRJRF-UHFFFAOYSA-N 1 0 308.853 3.085 50 30 DGEARO C=CCc1ccccc1OCC[NH+]1CCC(C(=O)OCC)CC1 ZINC000006729035 519143951 /nfs/dbraw/zinc/14/39/51/519143951.db2.gz VQBXIWFXZNFZIN-UHFFFAOYSA-N 1 0 317.429 3.069 50 30 DGEARO COc1ccc(-c2c[n+](CC(=O)C(C)(C)C)c3n2CCC3)cc1 ZINC000016974775 523082181 /nfs/dbraw/zinc/08/21/81/523082181.db2.gz GALDIDHDVVCFAI-UHFFFAOYSA-N 1 0 313.421 3.013 50 30 DGEARO Cc1c(C[N@H+](C)Cc2c[nH]nc2-c2ccccc2)cc(C#N)n1C ZINC000670460773 547758344 /nfs/dbraw/zinc/75/83/44/547758344.db2.gz MYWNUVOEIBQNKI-UHFFFAOYSA-N 1 0 319.412 3.227 50 30 DGEARO Cc1cccc[n+]1CC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000032666063 620612776 /nfs/dbraw/zinc/61/27/76/620612776.db2.gz SAXTWMMCBHDUBN-UYRXBGFRSA-N 1 0 307.417 3.163 50 30 DGEARO C[C@H](CC(C)(C)C#N)[NH2+]C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000864088074 621735645 /nfs/dbraw/zinc/73/56/45/621735645.db2.gz XAGZZAVGODBHSB-KGLIPLIRSA-N 1 0 309.454 3.161 50 30 DGEARO CC[NH+]=C(NCc1ccsc1)NCc1cc(C(C)C)no1 ZINC000080880147 662154960 /nfs/dbraw/zinc/15/49/60/662154960.db2.gz HZVDULZHFMDEEU-UHFFFAOYSA-N 1 0 306.435 3.115 50 30 DGEARO C=C(C)COc1ccc(NC(=O)[C@@H]([NH3+])C2CCCCC2)cc1 ZINC001506412315 1186224091 /nfs/dbraw/zinc/22/40/91/1186224091.db2.gz WPCLJVXJAOHFFH-KRWDZBQOSA-N 1 0 302.418 3.488 50 30 DGEARO N#Cc1nccnc1NCC[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC001506419710 1186225664 /nfs/dbraw/zinc/22/56/64/1186225664.db2.gz VNQCBXNPPGTEDK-QGZVFWFLSA-N 1 0 321.428 3.205 50 30 DGEARO C=CCN1C[C@@H](C)[N@@H+](Cc2cccc(Cn3cccn3)c2)C[C@H]1C ZINC000820478037 1091624818 /nfs/dbraw/zinc/62/48/18/1091624818.db2.gz HLIRVMDJFSLATI-QZTJIDSGSA-N 1 0 324.472 3.012 50 30 DGEARO COc1ccc(C[NH+]2CCC(C3CCOCC3)CC2)cc1C#N ZINC000095434329 185364293 /nfs/dbraw/zinc/36/42/93/185364293.db2.gz ILMWIXUTBYTNFP-UHFFFAOYSA-N 1 0 314.429 3.205 50 30 DGEARO N#C[C@H]1CC[C@@H]([NH+]2CCC(CN3CCc4ccccc43)CC2)C1 ZINC000225677829 186288818 /nfs/dbraw/zinc/28/88/18/186288818.db2.gz QWVWECKROXZVOQ-PKOBYXMFSA-N 1 0 309.457 3.453 50 30 DGEARO N#Cc1cccnc1N[C@@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000072458192 191173273 /nfs/dbraw/zinc/17/32/73/191173273.db2.gz YUHFFLGSIXTBTO-LJQANCHMSA-N 1 0 320.440 3.462 50 30 DGEARO Cc1ccc(Cl)cc1NC(=O)C[n+]1cn(C)c2ccccc21 ZINC000003301966 181002385 /nfs/dbraw/zinc/00/23/85/181002385.db2.gz XZQOSCRGQDEXSK-UHFFFAOYSA-O 1 0 314.796 3.066 50 30 DGEARO C=CCc1c(C)nc(C)nc1[N-][NH+]=Cc1ccc(N(C)C)cc1 ZINC000004117250 181075182 /nfs/dbraw/zinc/07/51/82/181075182.db2.gz ZNQJYLXCHYRDNX-XDHOZWIPSA-N 1 0 309.417 3.334 50 30 DGEARO CCC1[N+](=O)[C@](C)(C(C)N=Nc2ccccc2)N(O)C1(C)C ZINC000004498667 181115578 /nfs/dbraw/zinc/11/55/78/181115578.db2.gz PPTGDLSKZSBMHI-BQGMYUGNSA-N 1 0 304.394 3.035 50 30 DGEARO CC[NH+]1CCC(n2nccc2NCc2ccc(C#N)cc2)CC1 ZINC000236924997 202074128 /nfs/dbraw/zinc/07/41/28/202074128.db2.gz LBIGQGQPLRNNLE-UHFFFAOYSA-N 1 0 309.417 3.024 50 30 DGEARO C[C@@H](Cc1ccsc1)[N@H+](C)Cc1cnc2ccc(C#N)cn12 ZINC000093705678 193295710 /nfs/dbraw/zinc/29/57/10/193295710.db2.gz OASPQKFVUARFCE-ZDUSSCGKSA-N 1 0 310.426 3.330 50 30 DGEARO CC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 ZINC000016956549 182065855 /nfs/dbraw/zinc/06/58/55/182065855.db2.gz OXSYDJXSODRJSX-UHFFFAOYSA-N 1 0 310.204 3.285 50 30 DGEARO CCC1[N+](=O)[C@@](C)(C(C)N=Nc2ccccc2)N(O)C1(C)C ZINC000020036493 182181972 /nfs/dbraw/zinc/18/19/72/182181972.db2.gz PPTGDLSKZSBMHI-WISAJEAXSA-N 1 0 304.394 3.035 50 30 DGEARO N#Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1 ZINC000024855903 182393370 /nfs/dbraw/zinc/39/33/70/182393370.db2.gz NGBXMYHCENVQAX-UHFFFAOYSA-N 1 0 319.408 3.409 50 30 DGEARO COc1ccc([C@H](CNc2cccc(F)c2C#N)[NH+](C)C)cc1 ZINC000039978732 183026563 /nfs/dbraw/zinc/02/65/63/183026563.db2.gz OAOUMXNJFOZHAZ-SFHVURJKSA-N 1 0 313.376 3.421 50 30 DGEARO Cc1ccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)[NH+](C)C)cc1 ZINC000058167916 184083890 /nfs/dbraw/zinc/08/38/90/184083890.db2.gz NQGSJEWEBZHHPB-SFHVURJKSA-N 1 0 322.412 3.291 50 30 DGEARO C=C(C)COc1ccccc1C[NH2+]Cc1ccc(C(=O)NC)cc1 ZINC000065462136 184349016 /nfs/dbraw/zinc/34/90/16/184349016.db2.gz JIOOMAYMJXRCIQ-UHFFFAOYSA-N 1 0 324.424 3.291 50 30 DGEARO CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(C#N)o2)C1 ZINC000131368980 400549083 /nfs/dbraw/zinc/54/90/83/400549083.db2.gz ZSJPYICUGGCOQJ-CHWSQXEVSA-N 1 0 319.405 3.077 50 30 DGEARO O[C@](C#CC[NH+]1CCCCCC1)(c1ccccc1)c1cccnc1 ZINC000000355780 296587551 /nfs/dbraw/zinc/58/75/51/296587551.db2.gz CTPWWYHGDGXRIC-OAQYLSRUSA-N 1 0 320.436 3.197 50 30 DGEARO C[C@H]1CC(C)(C)C[C@@H]1[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000252483477 401094847 /nfs/dbraw/zinc/09/48/47/401094847.db2.gz FCFBLBROTPVUBS-YOEHRIQHSA-N 1 0 312.461 3.336 50 30 DGEARO C[C@@H]1CC[C@@H](C)[NH+]1[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000248127607 228628322 /nfs/dbraw/zinc/62/83/22/228628322.db2.gz XIMUHVLUTQNFDZ-RKVPGOIHSA-N 1 0 311.429 3.036 50 30 DGEARO C=C(C)C[NH+]1CCN(c2ncnc3sc(C)c(C)c32)CC1 ZINC000006760309 273483522 /nfs/dbraw/zinc/48/35/22/273483522.db2.gz FCHUHPSTQPUADE-UHFFFAOYSA-N 1 0 302.447 3.006 50 30 DGEARO C[C@@H]1CCC[C@@H](C)[NH+]1CC#CCN1C(=O)CCc2ccccc21 ZINC000067319197 274293828 /nfs/dbraw/zinc/29/38/28/274293828.db2.gz FUZKCGHDPOFQKV-IAGOWNOFSA-N 1 0 310.441 3.232 50 30 DGEARO C[N@@H+]1Cc2c(c(C#N)c(N)n(-c3ccccc3)c2=S)CC1(C)C ZINC000024983628 277207778 /nfs/dbraw/zinc/20/77/78/277207778.db2.gz UQCWFHGWKKOMLP-UHFFFAOYSA-N 1 0 324.453 3.427 50 30 DGEARO CC(C)(C)[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1ccccc1 ZINC000053617991 278492849 /nfs/dbraw/zinc/49/28/49/278492849.db2.gz WFKUUUXQBFTMNH-HKUYNNGSSA-N 1 0 313.445 3.172 50 30 DGEARO [NH2+]=C(NC[C@H](c1cccs1)N1CCCC1)Nc1ccccc1 ZINC000069350348 431176841 /nfs/dbraw/zinc/17/68/41/431176841.db2.gz JDNHCIWILRRGDT-OAHLLOKOSA-N 1 0 314.458 3.121 50 30 DGEARO CCCN(CC#N)C(=O)c1ccc(C[N@H+](CC)C(C)C)cc1 ZINC000069416957 431184553 /nfs/dbraw/zinc/18/45/53/431184553.db2.gz MCXGJNDUXGHPHO-UHFFFAOYSA-N 1 0 301.434 3.293 50 30 DGEARO Cc1cc(-c2cc(C3CC[NH2+]CC3)c(C#N)c(N)n2)c(C)s1 ZINC000071551720 431284937 /nfs/dbraw/zinc/28/49/37/431284937.db2.gz FTGKURXJHFKYFE-UHFFFAOYSA-N 1 0 312.442 3.348 50 30 DGEARO N#Cc1ccc(NC(=O)C[NH+]2CCCCCCC2)cc1Cl ZINC000002655032 431260587 /nfs/dbraw/zinc/26/05/87/431260587.db2.gz SCNYTPOMKUEQJZ-UHFFFAOYSA-N 1 0 305.809 3.416 50 30 DGEARO CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO ZINC000008437018 431399481 /nfs/dbraw/zinc/39/94/81/431399481.db2.gz AERBNCYCJBRYDG-KSZLIROESA-N 1 0 317.514 3.119 50 30 endogenous,in-man DGEARO N#Cc1cccc(C[NH2+]C2CCN(Cc3ccccc3)CC2)c1 ZINC000011035535 431472350 /nfs/dbraw/zinc/47/23/50/431472350.db2.gz ISEORPMZOKFMOC-UHFFFAOYSA-N 1 0 305.425 3.312 50 30 DGEARO C=CCCC(=O)N(CCc1ccccc1)C[C@H]1CCC[N@@H+](C)C1 ZINC000012702945 431521906 /nfs/dbraw/zinc/52/19/06/431521906.db2.gz IXDIJSKEXRLOMU-IBGZPJMESA-N 1 0 314.473 3.366 50 30 DGEARO C=CCCC(=O)N(CCc1ccccc1)C[C@@H]1CCC[N@@H+](C)C1 ZINC000012702939 431522492 /nfs/dbraw/zinc/52/24/92/431522492.db2.gz IXDIJSKEXRLOMU-LJQANCHMSA-N 1 0 314.473 3.366 50 30 DGEARO CCC(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+](C)C ZINC000012760414 431525465 /nfs/dbraw/zinc/52/54/65/431525465.db2.gz IHROYLQGXXNQNU-INIZCTEOSA-N 1 0 304.394 3.245 50 30 DGEARO C[C@@H]([NH2+][C@@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 ZINC000012998328 431542052 /nfs/dbraw/zinc/54/20/52/431542052.db2.gz HWFQMJOZHOSZOS-FZKQIMNGSA-N 1 0 305.381 3.162 50 30 DGEARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000013042166 431542937 /nfs/dbraw/zinc/54/29/37/431542937.db2.gz FKKIZTIWKYSTHI-VXGBXAGGSA-N 1 0 305.809 3.128 50 30 DGEARO C[NH+](C)[C@H](CNC(=O)Nc1ccc(C#N)cc1)c1ccsc1 ZINC000024741477 431641608 /nfs/dbraw/zinc/64/16/08/431641608.db2.gz JMSNIOCEYUHNKU-OAHLLOKOSA-N 1 0 314.414 3.044 50 30 DGEARO Cc1ccc(NC(=S)NN=C2CC[NH+](C(C)C)CC2)cc1 ZINC000055095197 431976112 /nfs/dbraw/zinc/97/61/12/431976112.db2.gz QQAQSIZEKNCNQE-UHFFFAOYSA-N 1 0 304.463 3.142 50 30 DGEARO C=CCn1cc(C[NH2+][C@@H](C)CCc2ccc(OC)cc2)c(C)n1 ZINC000055108501 431977260 /nfs/dbraw/zinc/97/72/60/431977260.db2.gz QRXRXFFFZNPGEO-HNNXBMFYSA-N 1 0 313.445 3.497 50 30 DGEARO C=CCn1cc(C[NH2+][C@@H](Cn2ccnc2)c2ccccc2)c(C)n1 ZINC000055183433 431978708 /nfs/dbraw/zinc/97/87/08/431978708.db2.gz JLWLJQVJZXTMAB-IBGZPJMESA-N 1 0 321.428 3.105 50 30 DGEARO C=CCNc1ccccc1C(=O)N1CCC[N@@H+](CC(C)C)CC1 ZINC000055325114 431980341 /nfs/dbraw/zinc/98/03/41/431980341.db2.gz LUOJDKOMUUERSF-UHFFFAOYSA-N 1 0 315.461 3.088 50 30 DGEARO CC(C)(C)[C@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1ccccc1 ZINC000053617988 431964587 /nfs/dbraw/zinc/96/45/87/431964587.db2.gz WFKUUUXQBFTMNH-MJGOQNOKSA-N 1 0 313.445 3.172 50 30 DGEARO CCCC[N@H+](C[C@H](O)COc1ccc(C#N)cc1)[C@H](C)CC ZINC000102324928 431992947 /nfs/dbraw/zinc/99/29/47/431992947.db2.gz DFLIOLBUTSRIFA-WBVHZDCISA-N 1 0 304.434 3.199 50 30 DGEARO CCCOc1ccc(C(=O)ON=C2C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000252628850 432384959 /nfs/dbraw/zinc/38/49/59/432384959.db2.gz SZLKYLKGKTXXLR-KBPBESRZSA-N 1 0 318.417 3.348 50 30 DGEARO CC[NH+](CC)Cc1cccc(NC(=O)N2CCC[C@H](C#N)C2)c1 ZINC000426651381 433553634 /nfs/dbraw/zinc/55/36/34/433553634.db2.gz SGZFSMFDFTXBNW-MRXNPFEDSA-N 1 0 314.433 3.296 50 30 DGEARO Cc1ccc([C@@H]2C[C@@H](C)[N@@H+](CCCC(=O)NC(N)=O)C2)cc1 ZINC000328587687 434283430 /nfs/dbraw/zinc/28/34/30/434283430.db2.gz FENXAFKHGBYQNH-UKRRQHHQSA-N 1 0 303.406 3.402 50 30 DGEARO CC[NH+]1C[C@H](C)N(CC(=O)NCc2ccc(Cl)cc2)[C@@H](C)C1 ZINC000328593633 434288350 /nfs/dbraw/zinc/28/83/50/434288350.db2.gz QVWQHUDFASOVDJ-KBPBESRZSA-N 1 0 323.868 3.211 50 30 DGEARO C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000000236141 518591278 /nfs/dbraw/zinc/59/12/78/518591278.db2.gz OWCHEZUZTVVZOI-UHFFFAOYSA-N 1 0 316.445 3.029 50 30 DGEARO C=C(C)CN(CC)C(=O)C1CC[NH+](C[C@H]2CC=CCC2)CC1 ZINC000000236134 518592343 /nfs/dbraw/zinc/59/23/43/518592343.db2.gz IMZCAJQNKJICOQ-KRWDZBQOSA-N 1 0 304.478 3.479 50 30 DGEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)o1)Cc1ccccc1 ZINC000036097686 518988873 /nfs/dbraw/zinc/98/88/73/518988873.db2.gz UMHZQEFQOLIGTO-SFHVURJKSA-N 1 0 315.413 3.154 50 30 DGEARO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1cccc(C)c1 ZINC000036098684 518995556 /nfs/dbraw/zinc/99/55/56/518995556.db2.gz DHCCMCWXJUCSLT-GOSISDBHSA-N 1 0 315.413 3.154 50 30 DGEARO CCCOc1ccc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1 ZINC000007668808 520337359 /nfs/dbraw/zinc/33/73/59/520337359.db2.gz RMNNVHLMQQDBFQ-UHFFFAOYSA-N 1 0 312.369 3.261 50 30 DGEARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)Nc1ccc(CC#N)cc1 ZINC000071904957 523169532 /nfs/dbraw/zinc/16/95/32/523169532.db2.gz LPGRJAJXONEUQF-QGZVFWFLSA-N 1 0 314.433 3.139 50 30 DGEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc3ccccc3c2)cc1 ZINC000004725398 523371288 /nfs/dbraw/zinc/37/12/88/523371288.db2.gz ASVDSYYKCIAVKN-UHFFFAOYSA-N 1 0 320.348 3.326 50 30 DGEARO N#CCCCOc1cccc(CN2CC[N@@H+]3CCCC[C@@H]3C2)c1 ZINC000092616062 526445993 /nfs/dbraw/zinc/44/59/93/526445993.db2.gz UITYPMATZUQFRV-GOSISDBHSA-N 1 0 313.445 3.039 50 30 DGEARO N#CCCC[N@@H+](CCCO)Cc1ccc(Cl)c(Cl)c1 ZINC000068831268 526446709 /nfs/dbraw/zinc/44/67/09/526446709.db2.gz CSLDWVULFPNNHQ-UHFFFAOYSA-N 1 0 301.217 3.482 50 30 DGEARO Cc1ccccc1NC(=[NH2+])NC[C@@H](C)N1CCc2ccccc2C1 ZINC000095948334 657492819 /nfs/dbraw/zinc/49/28/19/657492819.db2.gz IKUVYHNCFOWBLN-MRXNPFEDSA-N 1 0 322.456 3.168 50 30 DGEARO C=C(C)C[NH+]1CCN(Cc2cc(Cl)c(OC)c(OC)c2)CC1 ZINC001704354422 1202522454 /nfs/dbraw/zinc/52/24/54/1202522454.db2.gz BZPYDCCHTJWBOX-UHFFFAOYSA-N 1 0 324.852 3.051 50 30 DGEARO CC[C@@H](C[NH+](C)C)NC(=O)c1cccc(-c2cccc(C#N)c2)c1 ZINC000426409176 529471286 /nfs/dbraw/zinc/47/12/86/529471286.db2.gz BYZPJTDWKMCPTL-IBGZPJMESA-N 1 0 321.424 3.295 50 30 DGEARO N#C[C@H]1CC[C@H]([NH+]2CCC(CN3CCc4ccccc43)CC2)C1 ZINC000225677770 186288563 /nfs/dbraw/zinc/28/85/63/186288563.db2.gz QWVWECKROXZVOQ-HKUYNNGSSA-N 1 0 309.457 3.453 50 30 DGEARO C[NH+](C)C1(C#CC(O)(c2ccccc2)c2ccccc2)CCC1 ZINC000067192396 432028327 /nfs/dbraw/zinc/02/83/27/432028327.db2.gz RAVDCCKEITVTIX-UHFFFAOYSA-N 1 0 305.421 3.410 50 30 DGEARO N#Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000008429907 181557438 /nfs/dbraw/zinc/55/74/38/181557438.db2.gz MSVFMRTYQGCGPH-UHFFFAOYSA-N 1 0 319.408 3.084 50 30 DGEARO O=C(CN1CC[n+]2c(-c3ccccc3)csc21)c1ccccc1 ZINC000017180055 182078840 /nfs/dbraw/zinc/07/88/40/182078840.db2.gz NUPMMZWBUBCXBZ-UHFFFAOYSA-N 1 0 321.425 3.299 50 30 DGEARO CCNC(NCc1cccnc1Oc1cccc(F)c1)=[NH+]CC ZINC000066243059 184398459 /nfs/dbraw/zinc/39/84/59/184398459.db2.gz UMBCOUHMQXDNOR-UHFFFAOYSA-N 1 0 316.380 3.088 50 30 DGEARO C[C@H]([NH2+]C1(CNC(=O)C(C)(C)C#N)CCCC1)c1ccccc1 ZINC000264644853 257237698 /nfs/dbraw/zinc/23/76/98/257237698.db2.gz YQNMKIODCSHLLN-HNNXBMFYSA-N 1 0 313.445 3.316 50 30 DGEARO C[C@@H](C#CC[NH+]1CCCCC1)OCCOCc1ccccc1 ZINC000002182883 257262626 /nfs/dbraw/zinc/26/26/26/257262626.db2.gz VBBJXPHTOKZIFV-SFHVURJKSA-N 1 0 301.430 3.098 50 30 DGEARO Cc1nn(C)c(C)c1[C@H]1OCC[C@H]1C[NH2+]CC(C)(C)CCC#N ZINC000076042688 400629046 /nfs/dbraw/zinc/62/90/46/400629046.db2.gz HMXAWNMUSPLGOI-RDJZCZTQSA-N 1 0 318.465 3.034 50 30 DGEARO CC(C)(C)OC(=O)[C@H]1[C@H](CN(CC#N)C2CCCC2)C1(C)C ZINC000170616048 400766458 /nfs/dbraw/zinc/76/64/58/400766458.db2.gz NMFVTFFTTKYTFS-LSDHHAIUSA-N 1 0 306.450 3.368 50 30 DGEARO C[C@H](C[NH2+]C1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1 ZINC000225583506 400958646 /nfs/dbraw/zinc/95/86/46/400958646.db2.gz UJBBGBQRNCGEFV-MRXNPFEDSA-N 1 0 320.440 3.315 50 30 DGEARO CN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000000070528 431119888 /nfs/dbraw/zinc/11/98/88/431119888.db2.gz LTGCEMOOHHLWIT-FSKGUYTJSA-N 1 0 314.863 3.337 50 30 DGEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H](C)c2ccc(F)cc2)CC1 ZINC000069590453 431202698 /nfs/dbraw/zinc/20/26/98/431202698.db2.gz WUUPFXLXOPPEIU-CQSZACIVSA-N 1 0 319.424 3.226 50 30 DGEARO COc1ccc(C(=O)C[n+]2cn(C(F)F)c3ccccc32)cc1 ZINC000001468262 431228649 /nfs/dbraw/zinc/22/86/49/431228649.db2.gz PRYOESJEMBHJQL-UHFFFAOYSA-N 1 0 317.315 3.215 50 30 DGEARO O=C(C[n+]1cccc(C(=O)Nc2ccccc2)c1)c1ccccc1 ZINC000001771880 431239716 /nfs/dbraw/zinc/23/97/16/431239716.db2.gz SFEMSAYNEIGFCH-UHFFFAOYSA-O 1 0 317.368 3.109 50 30 DGEARO CCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000002940947 431279234 /nfs/dbraw/zinc/27/92/34/431279234.db2.gz DFQSQTDEQOWULR-OAHLLOKOSA-N 1 0 306.381 3.018 50 30 DGEARO C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+](C)CCCOc1ccccc1 ZINC000071844475 431298206 /nfs/dbraw/zinc/29/82/06/431298206.db2.gz ANJGUQFXVWANDN-QGZVFWFLSA-N 1 0 318.461 3.200 50 30 DGEARO C=CCCC(=O)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000071885787 431307634 /nfs/dbraw/zinc/30/76/34/431307634.db2.gz JGDNYBBMJAAARZ-UHFFFAOYSA-N 1 0 304.409 3.120 50 30 DGEARO N#Cc1ccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000009691768 431444840 /nfs/dbraw/zinc/44/48/40/431444840.db2.gz RGGNWDZUQZVQRL-LJQANCHMSA-N 1 0 319.408 3.125 50 30 DGEARO CCSc1ccccc1C(=O)NCC#CC[NH+]1CCCCC1 ZINC000075164776 431460501 /nfs/dbraw/zinc/46/05/01/431460501.db2.gz YUNICCMGCUAPSG-UHFFFAOYSA-N 1 0 316.470 3.018 50 30 DGEARO O=C(C#Cc1ccccc1)N[C@H]1CCC[N@@H+](C2CCCCCC2)C1 ZINC000012703050 431521978 /nfs/dbraw/zinc/52/19/78/431521978.db2.gz ZDHJDQOEQNKTAR-IBGZPJMESA-N 1 0 324.468 3.342 50 30 DGEARO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)c1ccccc1 ZINC000013777417 431569380 /nfs/dbraw/zinc/56/93/80/431569380.db2.gz XHZUPCFMKBQGCC-UHFFFAOYSA-N 1 0 321.375 3.411 50 30 DGEARO Cc1nc(C#N)c(NC[C@@H](c2cccs2)[NH+]2CCCC2)o1 ZINC000027992911 431700625 /nfs/dbraw/zinc/70/06/25/431700625.db2.gz SXULJHAVPPESCC-ZDUSSCGKSA-N 1 0 302.403 3.165 50 30 DGEARO C=C[C@](C)(O)C[N@@H+](CCC(C)C)Cc1ccc(OC)c(OC)c1 ZINC000036115452 431837500 /nfs/dbraw/zinc/83/75/00/431837500.db2.gz MVLVZDXWHYHFIJ-IBGZPJMESA-N 1 0 321.461 3.489 50 30 DGEARO Cc1ccccc1C[NH+]1CCC(Nc2ccc(C#N)cn2)CC1 ZINC000048290359 431922528 /nfs/dbraw/zinc/92/25/28/431922528.db2.gz GJWCOLZVQSOIII-UHFFFAOYSA-N 1 0 306.413 3.338 50 30 DGEARO C=CCn1cc(C[NH2+]C[C@@H](c2sccc2C)N(C)C)c(C)n1 ZINC000055166642 431977018 /nfs/dbraw/zinc/97/70/18/431977018.db2.gz BFKBNXYOFPLNHD-INIZCTEOSA-N 1 0 318.490 3.140 50 30 DGEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@H](O)c1cc(F)ccc1F ZINC000051322600 431950720 /nfs/dbraw/zinc/95/07/20/431950720.db2.gz QSNOLPWVMXBVRQ-KRWDZBQOSA-N 1 0 302.324 3.002 50 30 DGEARO N#Cc1cccc(C[NH2+]C[C@H](c2ccco2)N2CCCCC2)c1 ZINC000053095672 431960472 /nfs/dbraw/zinc/96/04/72/431960472.db2.gz MRSBUUKJEJQGHR-GOSISDBHSA-N 1 0 309.413 3.468 50 30 DGEARO C[C@@H]1CC[C@@H](C)[NH+]1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000248109877 432269410 /nfs/dbraw/zinc/26/94/10/432269410.db2.gz QLWNQKXBVTWZEX-RKVPGOIHSA-N 1 0 311.429 3.036 50 30 DGEARO CC(C)[C@@H]1CCC[N@@H+]([C@H](C)C(=O)NC2(C#N)CCCCC2)CC1 ZINC000252515853 432383045 /nfs/dbraw/zinc/38/30/45/432383045.db2.gz OBLRNUNVODUUJA-IAGOWNOFSA-N 1 0 319.493 3.476 50 30 DGEARO Cc1cc(C)cc(NC(=O)N(CCC#N)CCC[NH+](C)C)c1 ZINC000075105211 301226301 /nfs/dbraw/zinc/22/63/01/301226301.db2.gz VJGDZDUXTGPVSA-UHFFFAOYSA-N 1 0 302.422 3.003 50 30 DGEARO CC[NH+](CC)Cc1cc(C(=O)N2CCC(C)(C#N)CC2)c(C)o1 ZINC000221184217 333401178 /nfs/dbraw/zinc/40/11/78/333401178.db2.gz JRGBZCSQXZPRHG-UHFFFAOYSA-N 1 0 317.433 3.196 50 30 DGEARO C[NH+]=C(NC[C@H](c1cccc(OC)c1)N(C)C)c1cccs1 ZINC000057991439 518568935 /nfs/dbraw/zinc/56/89/35/518568935.db2.gz OCVPLNDJODRSIL-OAHLLOKOSA-N 1 0 317.458 3.026 50 30 DGEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1ccc(OC)c(OC)c1 ZINC000036095979 518723540 /nfs/dbraw/zinc/72/35/40/518723540.db2.gz MQBIVIYHMJKWKB-INIZCTEOSA-N 1 0 307.434 3.243 50 30 DGEARO C=CCn1cc(CN2CCCC[C@@H]2CC[NH+]2CCCC2)c(C)n1 ZINC000055281843 519276785 /nfs/dbraw/zinc/27/67/85/519276785.db2.gz MDSBKAYGUMVXKS-LJQANCHMSA-N 1 0 316.493 3.218 50 30 DGEARO C=CCn1cc(C[NH2+]Cc2cc3cc(OC)ccc3[nH]2)c(C)n1 ZINC000055254659 519281220 /nfs/dbraw/zinc/28/12/20/519281220.db2.gz PZECECSFRGMHDS-UHFFFAOYSA-N 1 0 310.401 3.157 50 30 DGEARO C=CCn1cc(C[NH2+][C@H](C)c2c(C)nn(CC)c2C)c(C)n1 ZINC000055198623 519282211 /nfs/dbraw/zinc/28/22/11/519282211.db2.gz LFJNSOOIMXCRDD-CYBMUJFWSA-N 1 0 301.438 3.062 50 30 DGEARO C[NH+](C)CCO/N=C(\c1ccc(Cl)cc1)c1cccnc1 ZINC000003153381 521793286 /nfs/dbraw/zinc/79/32/86/521793286.db2.gz MHGGJIQRTDFCBC-KNTRCKAVSA-N 1 0 303.793 3.066 50 30 DGEARO CN(CCC#N)C(=O)CC[N@@H+]1CCC[C@@H]1c1cccc(Cl)c1 ZINC000092794405 522669440 /nfs/dbraw/zinc/66/94/40/522669440.db2.gz DEBJFVROIQBANX-MRXNPFEDSA-N 1 0 319.836 3.239 50 30 DGEARO Cc1ccsc1C[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C(C)C ZINC000058134883 525842645 /nfs/dbraw/zinc/84/26/45/525842645.db2.gz IJXKRUJYCBXINO-KRWDZBQOSA-N 1 0 319.474 3.075 50 30 DGEARO Cc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000007421303 545648498 /nfs/dbraw/zinc/64/84/98/545648498.db2.gz YNKHLKOSRQMXFA-HNNXBMFYSA-N 1 0 307.397 3.326 50 30 DGEARO CC1(C#N)CC[NH+](C2CCN(c3ccccc3F)CC2)CC1 ZINC000670448194 547756302 /nfs/dbraw/zinc/75/63/02/547756302.db2.gz VBGJEYHSHNLQRX-UHFFFAOYSA-N 1 0 301.409 3.420 50 30 DGEARO COc1cccc(N2CCC([N@@H+]3CCC[C@](C)(C#N)C3)CC2)c1 ZINC000670459781 547758045 /nfs/dbraw/zinc/75/80/45/547758045.db2.gz MQPCFIKCZOXTPF-LJQANCHMSA-N 1 0 313.445 3.290 50 30 DGEARO C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)[C@H]1CCOC(C)(C)C1 ZINC000823668487 1091697120 /nfs/dbraw/zinc/69/71/20/1091697120.db2.gz XNPBBRYPWSAPIO-AWEZNQCLSA-N 1 0 321.486 3.260 50 30 DGEARO N#Cc1nccnc1NC[C@@H](c1ccccc1)[NH+]1CCCCCC1 ZINC000952870217 1096783013 /nfs/dbraw/zinc/78/30/13/1096783013.db2.gz XZEKFHWZBGDBML-SFHVURJKSA-N 1 0 321.428 3.377 50 30 DGEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1cccs1 ZINC000003180821 180988878 /nfs/dbraw/zinc/98/88/78/180988878.db2.gz WOSUQKBEKQZXLS-UHFFFAOYSA-N 1 0 309.414 3.333 50 30 DGEARO CCc1nc(NCC[NH+](CC)CC)c(C#N)c2c1CCCC2 ZINC000003628083 181043011 /nfs/dbraw/zinc/04/30/11/181043011.db2.gz XUHWAPIHJSDBJK-UHFFFAOYSA-N 1 0 300.450 3.148 50 30 DGEARO N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071613723 283077810 /nfs/dbraw/zinc/07/78/10/283077810.db2.gz XGQFIWQMWBOWSG-WCQYABFASA-N 1 0 310.788 3.205 50 30 DGEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2nc3ccccc3n2CC)C1 ZINC000091593485 193077163 /nfs/dbraw/zinc/07/71/63/193077163.db2.gz RNJNMOUIFSQQSL-LJQANCHMSA-N 1 0 313.445 3.207 50 30 DGEARO Cc1cc(NC(=O)[C@H](C)[n+]2ccc(Cc3ccccc3)cc2)no1 ZINC000015455847 182002953 /nfs/dbraw/zinc/00/29/53/182002953.db2.gz IWHOAQUEYZZKKS-HNNXBMFYSA-O 1 0 322.388 3.061 50 30 DGEARO CC1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000022198208 182312715 /nfs/dbraw/zinc/31/27/15/182312715.db2.gz BJWPTTRNOSEPQP-UHFFFAOYSA-N 1 0 317.458 3.169 50 30 DGEARO COc1nccc(-c2ccc([C@H](C)[NH+]3CCOCC3)cc2)c1C#N ZINC000065393745 184334294 /nfs/dbraw/zinc/33/42/94/184334294.db2.gz BWVDAVNZHAPQEO-AWEZNQCLSA-N 1 0 323.396 3.022 50 30 DGEARO C=C(Cl)COc1ccc([C@H](C)[NH2+]Cc2cnn(C)c2)cc1 ZINC000095967413 256550186 /nfs/dbraw/zinc/55/01/86/256550186.db2.gz VCVYQPCCEMOBRA-ZDUSSCGKSA-N 1 0 305.809 3.402 50 30 DGEARO C[C@@H]([NH2+]C1(CNC(=O)C(C)(C)C#N)CCCC1)c1ccccc1 ZINC000264644857 257238127 /nfs/dbraw/zinc/23/81/27/257238127.db2.gz YQNMKIODCSHLLN-OAHLLOKOSA-N 1 0 313.445 3.316 50 30 DGEARO C[C@H](C#CC[NH+]1CCCCC1)OCCOCc1ccccc1 ZINC000002182884 257262211 /nfs/dbraw/zinc/26/22/11/257262211.db2.gz VBBJXPHTOKZIFV-GOSISDBHSA-N 1 0 301.430 3.098 50 30 DGEARO CCCC[N+](CC#CCO)(CC#Cc1ccccc1)CCCC ZINC000001748588 257262264 /nfs/dbraw/zinc/26/22/64/257262264.db2.gz OKMGNOVOYCVMEK-UHFFFAOYSA-N 1 0 312.477 3.451 50 30 DGEARO Cc1ccc(C#N)cc1NC1CC[NH+](Cc2cccnc2)CC1 ZINC000097371117 400284298 /nfs/dbraw/zinc/28/42/98/400284298.db2.gz IPVKGBCKRSYQLL-UHFFFAOYSA-N 1 0 306.413 3.338 50 30 DGEARO Cc1cccc[n+]1CC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000003164934 274805042 /nfs/dbraw/zinc/80/50/42/274805042.db2.gz SAXTWMMCBHDUBN-CPNJWEJPSA-N 1 0 307.417 3.163 50 30 DGEARO COc1ccc(/N=C/c2ccccc2N2CC[NH+](C)CC2)cc1 ZINC000000112658 431128849 /nfs/dbraw/zinc/12/88/49/431128849.db2.gz PDZIAYMPHXDGHX-HMMYKYKNSA-N 1 0 309.413 3.198 50 30 DGEARO N#Cc1cccc(NC(=O)N2CCC[C@@H]2C[NH+]2CCCCC2)c1 ZINC000069221120 431171989 /nfs/dbraw/zinc/17/19/89/431171989.db2.gz PDPHBYWLPCRGLW-QGZVFWFLSA-N 1 0 312.417 3.040 50 30 DGEARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]Cc2cn3ccccc3c2C#N)c1 ZINC000069629511 431206503 /nfs/dbraw/zinc/20/65/03/431206503.db2.gz PJKSMRAGABRBBW-CABCVRRESA-N 1 0 307.401 3.055 50 30 DGEARO N#Cc1cccc(C(=O)NCC2=CC[N@@H+]([C@@H]3C=CCCC3)CC2)c1 ZINC000071278514 431276460 /nfs/dbraw/zinc/27/64/60/431276460.db2.gz GFMDGJDOGOCTCW-LJQANCHMSA-N 1 0 321.424 3.029 50 30 DGEARO Cc1n(C)c2ccccc2[n+]1CC(=O)N(c1ccccc1)C(C)C ZINC000003243496 431290951 /nfs/dbraw/zinc/29/09/51/431290951.db2.gz WDOHKTMMRKDVHK-UHFFFAOYSA-N 1 0 322.432 3.216 50 30 DGEARO C=C(C)CN(CC)C(=O)[C@H](C)[N@H+](C)CCCOc1ccccc1 ZINC000071844476 431298821 /nfs/dbraw/zinc/29/88/21/431298821.db2.gz ANJGUQFXVWANDN-KRWDZBQOSA-N 1 0 318.461 3.200 50 30 DGEARO C=CCc1cc(OC)ccc1OCCOCC[NH2+][C@H](C)CC ZINC000002822334 431272394 /nfs/dbraw/zinc/27/23/94/431272394.db2.gz CKPMLXUKTSZWTF-OAHLLOKOSA-N 1 0 307.434 3.207 50 30 DGEARO O=C(C[n+]1ccc2ccccc2c1)N[C@H]1CCCc2ccccc21 ZINC000007714326 431363021 /nfs/dbraw/zinc/36/30/21/431363021.db2.gz ZSUSUTMXQKZGHT-FQEVSTJZSA-O 1 0 317.412 3.321 50 30 DGEARO CC(C)[NH+](CC#CCNC(=O)c1cccc(Cl)c1)C(C)C ZINC000075164457 431461394 /nfs/dbraw/zinc/46/13/94/431461394.db2.gz PZZUFRPVPIVQQX-UHFFFAOYSA-N 1 0 306.837 3.192 50 30 DGEARO C=CC(C)(C)OC[C@@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000012381799 431502371 /nfs/dbraw/zinc/50/23/71/431502371.db2.gz UAWSHYSQIUMDJE-IBGZPJMESA-N 1 0 317.473 3.283 50 30 DGEARO C=C(C)c1cccc(C(C)(C)NC(=O)NCC[NH+]2CCCC2)c1 ZINC000012859545 431532480 /nfs/dbraw/zinc/53/24/80/431532480.db2.gz OCNADYAKPWWBTM-UHFFFAOYSA-N 1 0 315.461 3.350 50 30 DGEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc(F)cc1 ZINC000013759163 431569596 /nfs/dbraw/zinc/56/95/96/431569596.db2.gz UXOLQSRZFCHONO-UHFFFAOYSA-N 1 0 321.375 3.411 50 30 DGEARO C#CC[NH+]1CCC(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)CC1 ZINC000048265028 431922524 /nfs/dbraw/zinc/92/25/24/431922524.db2.gz GXUJICPVZGILMY-MRXNPFEDSA-N 1 0 312.457 3.332 50 30 DGEARO C[C@H]1COC2(CC[NH+](Cc3ccccc3C(C)(C)C#N)CC2)O1 ZINC000089941321 431886391 /nfs/dbraw/zinc/88/63/91/431886391.db2.gz NRKIJDICGRWOQW-HNNXBMFYSA-N 1 0 314.429 3.215 50 30 DGEARO C#CC[NH+]1CCC(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@@H]2C)CC1 ZINC000096423456 431947328 /nfs/dbraw/zinc/94/73/28/431947328.db2.gz JBXSNUZRMWUHFQ-FUHIMQAGSA-N 1 0 324.468 3.125 50 30 DGEARO CC[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)[C@@H](C)c1ccc(F)cc1 ZINC000053088141 431960125 /nfs/dbraw/zinc/96/01/25/431960125.db2.gz IICWJOFODBBTAH-SCLBCKFNSA-N 1 0 317.408 3.017 50 30 DGEARO Cc1cc(C)c(C#N)c(NCCC[N@@H+]2CCc3ccccc3C2)n1 ZINC000097220630 431965258 /nfs/dbraw/zinc/96/52/58/431965258.db2.gz ZPLWBIAAQXOGGR-UHFFFAOYSA-N 1 0 320.440 3.430 50 30 DGEARO N#Cc1ccc(OC2CCC([NH2+][C@@H]3CCCSC3)CC2)nc1 ZINC000097370873 431968209 /nfs/dbraw/zinc/96/82/09/431968209.db2.gz BTJPPBLTJCEAMV-HWOWSKLDSA-N 1 0 317.458 3.128 50 30 DGEARO N#Cc1ccccc1-c1ccc(CN2CCc3n[nH]cc3C2)o1 ZINC000216519755 432651646 /nfs/dbraw/zinc/65/16/46/432651646.db2.gz CFPREXTYNUDWLZ-UHFFFAOYSA-N 1 0 304.353 3.100 50 30 DGEARO N#Cc1cc(C[N@H+](C[C@H]2CCCO2)[C@H]2CCSC2)ccc1F ZINC000245919570 432870506 /nfs/dbraw/zinc/87/05/06/432870506.db2.gz SJKIBMATILFUHT-JKSUJKDBSA-N 1 0 320.433 3.184 50 30 DGEARO C[C@H](C[N@H+]1C[C@H](C)C[C@H](C)C1)NC(=O)c1occc1CN(C)C ZINC000328590164 434288885 /nfs/dbraw/zinc/28/88/85/434288885.db2.gz ZAJMVRHGQCJBQF-QLFBSQMISA-N 1 0 321.465 3.012 50 30 DGEARO CC(C)(C)[C@@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)c1ccccc1 ZINC000053617996 500598796 /nfs/dbraw/zinc/59/87/96/500598796.db2.gz WFKUUUXQBFTMNH-PKOBYXMFSA-N 1 0 313.445 3.172 50 30 DGEARO C[NH+]=C(NCc1csc(C2CC2)n1)N[C@@H](C)c1ccc(C)o1 ZINC000085056363 518568923 /nfs/dbraw/zinc/56/89/23/518568923.db2.gz LNJXVEIRPKBBTN-NSHDSACASA-N 1 0 318.446 3.348 50 30 DGEARO C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H]1CCCCC[N@@H+]1C ZINC000055359303 518784039 /nfs/dbraw/zinc/78/40/39/518784039.db2.gz SEYCZHZPTXOQIL-SFHVURJKSA-N 1 0 316.445 3.084 50 30 DGEARO C=CCOC[C@@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000036096859 518988656 /nfs/dbraw/zinc/98/86/56/518988656.db2.gz JZFILVXDGURHJM-FQEVSTJZSA-N 1 0 311.425 3.252 50 30 DGEARO C=CCOc1ccccc1OCCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000016488923 519073378 /nfs/dbraw/zinc/07/33/78/519073378.db2.gz FGIOIGOZSVBXRB-IYBDPMFKSA-N 1 0 305.418 3.130 50 30 DGEARO C=CCc1ccc(OCCCCC[NH+]2CCOCC2)c(OC)c1 ZINC000020038040 519136484 /nfs/dbraw/zinc/13/64/84/519136484.db2.gz JYBFMCHYBOJBGL-UHFFFAOYSA-N 1 0 319.445 3.305 50 30 biogenic DGEARO C=CCn1cc(C[NH2+][C@H](Cn2cccn2)c2ccccc2)c(C)n1 ZINC000055385027 519282865 /nfs/dbraw/zinc/28/28/65/519282865.db2.gz YMIBZTUGUAHFQM-LJQANCHMSA-N 1 0 321.428 3.105 50 30 DGEARO C=CCn1cc(C[NH2+][C@@H](C)c2c(C)nn(CC)c2C)c(C)n1 ZINC000055198629 519283336 /nfs/dbraw/zinc/28/33/36/519283336.db2.gz LFJNSOOIMXCRDD-ZDUSSCGKSA-N 1 0 301.438 3.062 50 30 DGEARO CC(C)([NH2+]CCCOc1ccc(C#N)cc1)c1nccs1 ZINC000084370451 545788487 /nfs/dbraw/zinc/78/84/87/545788487.db2.gz IAXVMKXJEJRMEV-UHFFFAOYSA-N 1 0 301.415 3.309 50 30 DGEARO CC[C@H]([NH2+]CCC1CC[NH+](C)CC1)c1cccc(C#N)c1[O-] ZINC000888099066 618625727 /nfs/dbraw/zinc/62/57/27/618625727.db2.gz UXNKMMPIPYIQTH-KRWDZBQOSA-N 1 0 301.434 3.036 50 30 DGEARO C[C@H](CC(C)(C)C#N)[NH2+]C[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000864088076 621735486 /nfs/dbraw/zinc/73/54/86/621735486.db2.gz XAGZZAVGODBHSB-ZIAGYGMSSA-N 1 0 309.454 3.161 50 30 DGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 ZINC000004649464 626778436 /nfs/dbraw/zinc/77/84/36/626778436.db2.gz SWUJZPBOVFEUQT-LHHVKLHASA-N 1 0 324.424 3.173 50 30 DGEARO [NH2+]=C(NCCCn1cnc2ccccc21)NC1CCCCCC1 ZINC000092276913 656094788 /nfs/dbraw/zinc/09/47/88/656094788.db2.gz FJINERKMIKJEFG-UHFFFAOYSA-N 1 0 313.449 3.054 50 30 DGEARO C[NH+]=C(NC[C@@H](C)c1ccccc1OC)N1CCc2ccccc21 ZINC000097212306 657615671 /nfs/dbraw/zinc/61/56/71/657615671.db2.gz CTAJMSXIILCIEC-OAHLLOKOSA-N 1 0 323.440 3.437 50 30 DGEARO C=C(C)CC[C@H](C)[NH+]1CCC(CCOC)(C(=O)OCC)CC1 ZINC000014959901 658004858 /nfs/dbraw/zinc/00/48/58/658004858.db2.gz CZTLHKIAKGKNLZ-INIZCTEOSA-N 1 0 311.466 3.413 50 30 DGEARO C=CCC1(CC=C)CCCC[N@@H+]1CC[C@@H]1CCS(=O)(=O)C1 ZINC001704330011 1202521366 /nfs/dbraw/zinc/52/13/66/1202521366.db2.gz SSBCHPWCIHDYFZ-MRXNPFEDSA-N 1 0 311.491 3.188 50 30 DGEARO N#CCc1cccc(C(=O)Nc2c[nH+]ccc2N2CCCCC2)c1 ZINC000079041096 185148176 /nfs/dbraw/zinc/14/81/76/185148176.db2.gz FZVRGTCTLFFTJC-UHFFFAOYSA-N 1 0 320.396 3.390 50 30 DGEARO COc1ccc(C[NH+]2CCCC2)cc1Oc1cccc(C#N)n1 ZINC000067895143 190731592 /nfs/dbraw/zinc/73/15/92/190731592.db2.gz YOFLWYUJJWGZAU-UHFFFAOYSA-N 1 0 309.369 3.350 50 30 DGEARO C[N@H+](Cc1ccccc1)[C@@H]1CCCN(c2ccc(C#N)cn2)C1 ZINC000072123991 191041856 /nfs/dbraw/zinc/04/18/56/191041856.db2.gz RBKHAXGINIJAHA-GOSISDBHSA-N 1 0 306.413 3.054 50 30 DGEARO CS[C@@H]1CC[C@@H]([N@H+](C)CCC(=O)Nc2ccccc2C#N)C1 ZINC000107145897 432028709 /nfs/dbraw/zinc/02/87/09/432028709.db2.gz FALMGYAFFSLWQA-HUUCEWRRSA-N 1 0 317.458 3.103 50 30 DGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 ZINC000004649463 181132311 /nfs/dbraw/zinc/13/23/11/181132311.db2.gz SWUJZPBOVFEUQT-FEBSWUBLSA-N 1 0 324.424 3.173 50 30 DGEARO CC(=NNC1=[NH+]CCN1Cc1ccccc1)c1ccc(F)cc1 ZINC000004693113 181138011 /nfs/dbraw/zinc/13/80/11/181138011.db2.gz SWYSBKJFDRTHCZ-KGENOOAVSA-N 1 0 310.376 3.011 50 30 DGEARO CC(C)[NH+](CC#CCNC(=O)c1ccccc1Cl)C(C)C ZINC000075164454 191437019 /nfs/dbraw/zinc/43/70/19/191437019.db2.gz RRRYZLNWOBRLEX-UHFFFAOYSA-N 1 0 306.837 3.192 50 30 DGEARO C[N@@H+]1CCCC[C@@H]1C#CC(O)(c1ccccc1)c1ccccc1 ZINC000005092226 181203329 /nfs/dbraw/zinc/20/33/29/181203329.db2.gz QPSGWSBZUFXGMK-HXUWFJFHSA-N 1 0 305.421 3.410 50 30 DGEARO C[NH+](C)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1 ZINC000005688260 181272571 /nfs/dbraw/zinc/27/25/71/181272571.db2.gz MGKZWTDSFJZBQQ-QGZVFWFLSA-N 1 0 310.357 3.181 50 30 DGEARO N#Cc1csc(C[N@@H+]2CCC[C@@H](c3nnc4ccccn43)C2)c1 ZINC000179781017 432069926 /nfs/dbraw/zinc/06/99/26/432069926.db2.gz LLQDESMBQCKJFG-CQSZACIVSA-N 1 0 323.425 3.042 50 30 DGEARO CN(Cc1ccc(C[NH+](C)C)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000058232227 184092625 /nfs/dbraw/zinc/09/26/25/184092625.db2.gz FDHLFMZFYSEFHV-UHFFFAOYSA-N 1 0 322.412 3.284 50 30 DGEARO CCNC(N[C@@H](CC1CCOCC1)c1ccccc1)=[NH+]CC ZINC000097237153 400284403 /nfs/dbraw/zinc/28/44/03/400284403.db2.gz UJYPKVCJYCCHNG-KRWDZBQOSA-N 1 0 303.450 3.119 50 30 DGEARO C[NH+](C)CCCCC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000071921777 400372949 /nfs/dbraw/zinc/37/29/49/400372949.db2.gz XYLILKPJYXAWGY-KRWDZBQOSA-N 1 0 315.461 3.397 50 30 DGEARO COc1ccc(NC(=[NH2+])NCCc2ccc(O)cc2)cc1Cl ZINC000072272440 400376832 /nfs/dbraw/zinc/37/68/32/400376832.db2.gz KWHRMWLZOIKNCC-UHFFFAOYSA-N 1 0 319.792 3.024 50 30 DGEARO C=C(C)c1cccc(C(C)(C)NC(=O)NCCC[NH+](C)C)c1 ZINC000002919869 431276675 /nfs/dbraw/zinc/27/66/75/431276675.db2.gz VRXJMWBAXZMPIG-UHFFFAOYSA-N 1 0 303.450 3.206 50 30 DGEARO CSc1ccccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071754495 431287501 /nfs/dbraw/zinc/28/75/01/431287501.db2.gz FZKBRSKGLQXQCZ-GXFFZTMASA-N 1 0 322.437 3.274 50 30 DGEARO COc1cccc(N2CCC([NH2+]Cc3ccc(C#N)cc3)CC2)c1 ZINC000071841240 431299772 /nfs/dbraw/zinc/29/97/72/431299772.db2.gz TVWVGPHNRPNOGK-UHFFFAOYSA-N 1 0 321.424 3.325 50 30 DGEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccccc1 ZINC000004828759 431304493 /nfs/dbraw/zinc/30/44/93/431304493.db2.gz FEMOCSLIXIJWDV-MFVBVHDHSA-N 1 0 306.456 3.240 50 30 DGEARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1cccc(C#N)c1 ZINC000007946090 431372123 /nfs/dbraw/zinc/37/21/23/431372123.db2.gz SIVLHGJTXJHBNL-UHFFFAOYSA-N 1 0 321.424 3.330 50 30 DGEARO C[N@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)C1CCCCC1 ZINC000007786665 431363767 /nfs/dbraw/zinc/36/37/67/431363767.db2.gz AMLLMORKSUSTAG-UHFFFAOYSA-N 1 0 317.458 3.311 50 30 DGEARO C[NH+](C)CCCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N ZINC000008654548 431401980 /nfs/dbraw/zinc/40/19/80/431401980.db2.gz KUIZITHRYLOFOI-RMKNXTFCSA-N 1 0 314.364 3.219 50 30 DGEARO CC1(C)CC(Nc2ccc([N+](=O)[O-])cc2C#N)CC(C)(C)[NH2+]1 ZINC000008703002 431404648 /nfs/dbraw/zinc/40/46/48/431404648.db2.gz LDWXERNINWPHAB-UHFFFAOYSA-N 1 0 302.378 3.188 50 30 DGEARO N#CCSCCCN1CCC[N@H+](CC2CCCCC2)CC1 ZINC000074982055 431443399 /nfs/dbraw/zinc/44/33/99/431443399.db2.gz RCSPNWYMMZLTBG-UHFFFAOYSA-N 1 0 309.523 3.221 50 30 DGEARO CC1(C)CO[C@H](c2ccccc2)C[N@@H+]1CCCSCC#N ZINC000074990134 431449193 /nfs/dbraw/zinc/44/91/93/431449193.db2.gz VUVWQFOASCCQFC-INIZCTEOSA-N 1 0 304.459 3.485 50 30 DGEARO C[C@@H]1C[C@H](C)C[N@@H+](CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000013042168 431542835 /nfs/dbraw/zinc/54/28/35/431542835.db2.gz FKKIZTIWKYSTHI-TXEJJXNPSA-N 1 0 305.809 3.128 50 30 DGEARO Cc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)oc1C ZINC000067804534 280284581 /nfs/dbraw/zinc/28/45/81/280284581.db2.gz OCLKIPSOYBVFBC-SMDDNHRTSA-N 1 0 308.385 3.104 50 30 DGEARO Cc1ccccc1C[NH+]1CCN(c2cccc(F)c2C#N)CC1 ZINC000026227112 431673134 /nfs/dbraw/zinc/67/31/34/431673134.db2.gz XWUPAPMEHJQDLP-UHFFFAOYSA-N 1 0 309.388 3.328 50 30 DGEARO C=C(C)COc1ccc(NC(=O)NCC[C@H]2CCC[N@H+]2C)cc1 ZINC000096139538 431939870 /nfs/dbraw/zinc/93/98/70/431939870.db2.gz FKHONSNUCQGMGU-MRXNPFEDSA-N 1 0 317.433 3.247 50 30 DGEARO C=C(C)CN1CCC([NH2+][C@H](C)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096477252 431953336 /nfs/dbraw/zinc/95/33/36/431953336.db2.gz IUEGMKJBBSWVPH-CQSZACIVSA-N 1 0 303.406 3.286 50 30 DGEARO COc1ccc(C[NH2+][C@H](C)c2cccc(C#N)c2)cc1NC(C)=O ZINC000097034494 431956232 /nfs/dbraw/zinc/95/62/32/431956232.db2.gz CZARBLSDJLINGH-CYBMUJFWSA-N 1 0 323.396 3.376 50 30 DGEARO N#Cc1ccc(C[NH2+]C2CCN(Cc3ccccc3)CC2)cc1 ZINC000052635920 431957200 /nfs/dbraw/zinc/95/72/00/431957200.db2.gz QFZQDXRJXXWQTR-UHFFFAOYSA-N 1 0 305.425 3.312 50 30 DGEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@@H]2CCCC[C@H]2C(F)(F)F)C1 ZINC000252515042 432383350 /nfs/dbraw/zinc/38/33/50/432383350.db2.gz GETVCDPVRHHLSB-FRRDWIJNSA-N 1 0 305.388 3.402 50 30 DGEARO N#Cc1ccc(NC(=O)CC[N@@H+]2C[C@@H]3CCC[C@@H]3C2)cc1Cl ZINC000153343246 432401401 /nfs/dbraw/zinc/40/14/01/432401401.db2.gz XBQZCHYXUILZNB-OKILXGFUSA-N 1 0 317.820 3.272 50 30 DGEARO CCN([NH+]=Cc1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1 ZINC000254507861 432403576 /nfs/dbraw/zinc/40/35/76/432403576.db2.gz OPBVBRUMDWNZAN-UHFFFAOYSA-N 1 0 307.401 3.489 50 30 DGEARO COc1ccc(C(=O)C2CC[NH+]([C@@H]3CC[C@H](C#N)C3)CC2)cc1 ZINC000225846280 432700390 /nfs/dbraw/zinc/70/03/90/432700390.db2.gz LNNLSNUONWFIIR-WMLDXEAASA-N 1 0 312.413 3.282 50 30 DGEARO N#Cc1ccc(N2CCC([NH2+]C3CC(C(F)(F)F)C3)CC2)cc1 ZINC000554145689 314668893 /nfs/dbraw/zinc/66/88/93/314668893.db2.gz VFKUDJLVOLZHMV-UHFFFAOYSA-N 1 0 323.362 3.458 50 30 DGEARO C#Cc1cccc(NC(=O)N2CC[C@@H](C[NH+]3CCCCC3)C2)c1 ZINC000097101086 337382105 /nfs/dbraw/zinc/38/21/05/337382105.db2.gz XUBCJQUELVIHIN-KRWDZBQOSA-N 1 0 311.429 3.008 50 30 DGEARO C=C(C)COc1c(C[NH2+]C[C@@H]2CC(CC)=NO2)cccc1OC ZINC000055225130 518609567 /nfs/dbraw/zinc/60/95/67/518609567.db2.gz PVUXLGHAZKEKDP-INIZCTEOSA-N 1 0 318.417 3.295 50 30 DGEARO C=CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1 ZINC000036100365 518984238 /nfs/dbraw/zinc/98/42/38/518984238.db2.gz IYBZGFWLQKOJMY-SFHVURJKSA-N 1 0 321.461 3.107 50 30 DGEARO C=CCc1ccc(OCCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(OC)c1 ZINC000020168490 519135562 /nfs/dbraw/zinc/13/55/62/519135562.db2.gz HSLHUZWYQFMWTG-HZPDHXFCSA-N 1 0 319.445 3.302 50 30 DGEARO C=C[C@@](C)(O)C[N@H+](Cc1ccc(OC)c(OC)c1)CC(C)C ZINC000036115428 519299298 /nfs/dbraw/zinc/29/92/98/519299298.db2.gz JVKKZRSAOYZQAV-GOSISDBHSA-N 1 0 307.434 3.099 50 30 DGEARO CC[N@H+](C)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000077242423 545740071 /nfs/dbraw/zinc/74/00/71/545740071.db2.gz GXXZOXXOTJLJCS-LLVKDONJSA-N 1 0 305.447 3.167 50 30 DGEARO CC[C@@H]([NH2+]CCC1CC[NH+](C)CC1)c1cccc(C#N)c1[O-] ZINC000888099067 618625775 /nfs/dbraw/zinc/62/57/75/618625775.db2.gz UXNKMMPIPYIQTH-QGZVFWFLSA-N 1 0 301.434 3.036 50 30 DGEARO CC(C)(C)NC(=[NH2+])SCc1ccc(C(=O)N2CCCC2)cc1 ZINC000084139957 662199432 /nfs/dbraw/zinc/19/94/32/662199432.db2.gz FQSVXIPRLJJNKN-UHFFFAOYSA-N 1 0 319.474 3.269 50 30 DGEARO Cc1ccc(C[N@H+](CCCO)Cc2ccc(C#N)cc2)s1 ZINC000063845826 432007670 /nfs/dbraw/zinc/00/76/70/432007670.db2.gz XQCCWZHGMKSTTR-UHFFFAOYSA-N 1 0 300.427 3.313 50 30 DGEARO CCn1cc(C[N@H+](C)Cc2ccc(-n3cccn3)cc2)cc1C#N ZINC000072151602 191056470 /nfs/dbraw/zinc/05/64/70/191056470.db2.gz GRORCCJUIKWIEV-UHFFFAOYSA-N 1 0 319.412 3.197 50 30 DGEARO Cc1ccc(C[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)cc1C ZINC000067011113 432025611 /nfs/dbraw/zinc/02/56/11/432025611.db2.gz JCNGKQMGNFDTMZ-UHFFFAOYSA-N 1 0 320.440 3.329 50 30 DGEARO C[NH+](C)CCCNc1oc(/C=C/c2cccs2)nc1C#N ZINC000004840723 181160446 /nfs/dbraw/zinc/16/04/46/181160446.db2.gz PRPMJBIEADEWPY-VOTSOKGWSA-N 1 0 302.403 3.142 50 30 DGEARO Cc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000004903155 181170842 /nfs/dbraw/zinc/17/08/42/181170842.db2.gz PEWTWWYSJNFHLE-UHFFFAOYSA-N 1 0 307.329 3.227 50 30 DGEARO CC[NH+](CC)Cc1cccc(C(=O)Nc2ccc(C#N)nc2)c1 ZINC000067908952 432044966 /nfs/dbraw/zinc/04/49/66/432044966.db2.gz AENRPXIBLFMDGT-UHFFFAOYSA-N 1 0 308.385 3.047 50 30 DGEARO C/C(=N/OCCSC(N)=[NH2+])c1ccc(Cl)c(Cl)c1 ZINC000005282407 181226052 /nfs/dbraw/zinc/22/60/52/181226052.db2.gz SPPAEEIDPHMWJG-APSNUPSMSA-N 1 0 306.218 3.361 50 30 DGEARO C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N(C)Cc1ccc(C#N)o1 ZINC000093318817 193232434 /nfs/dbraw/zinc/23/24/34/193232434.db2.gz BBKRPTYKAMVLCT-UZLBHIALSA-N 1 0 323.440 3.494 50 30 DGEARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)Nc2ccc(C#N)cc2)C1 ZINC000040145660 183040107 /nfs/dbraw/zinc/04/01/07/183040107.db2.gz JSOZNXZOMAKGIW-GASCZTMLSA-N 1 0 314.433 3.048 50 30 DGEARO C[C@@H]1CC[C@H](C)[N@H+]1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000106515579 194222597 /nfs/dbraw/zinc/22/25/97/194222597.db2.gz QLWNQKXBVTWZEX-DAYGRLMNSA-N 1 0 311.429 3.036 50 30 DGEARO Cc1ncccc1C[NH2+][C@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351765 194259107 /nfs/dbraw/zinc/25/91/07/194259107.db2.gz MOCHXRMOHSIFNR-KRWDZBQOSA-N 1 0 324.403 3.159 50 30 DGEARO CC(C)([NH2+]Cc1cc(C#N)ccc1F)c1ccc2c(c1)OCO2 ZINC000058298194 184102554 /nfs/dbraw/zinc/10/25/54/184102554.db2.gz HOUWLNNCXBDROC-UHFFFAOYSA-N 1 0 312.344 3.451 50 30 DGEARO Cn1cc(-c2ccccc2C[NH2+]Cc2cccc(C#N)c2)cn1 ZINC000362677912 257236147 /nfs/dbraw/zinc/23/61/47/257236147.db2.gz XEOUUSBOLMCHGS-UHFFFAOYSA-N 1 0 302.381 3.249 50 30 DGEARO CC(C)(C)OC(=O)[C@H]1[C@@H](CN(CC#N)C2CCCC2)C1(C)C ZINC000170616047 400766373 /nfs/dbraw/zinc/76/63/73/400766373.db2.gz NMFVTFFTTKYTFS-HUUCEWRRSA-N 1 0 306.450 3.368 50 30 DGEARO N#Cc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000071825257 274922873 /nfs/dbraw/zinc/92/28/73/274922873.db2.gz NVHFGZHQWXSFSV-UHFFFAOYSA-N 1 0 309.388 3.456 50 30 DGEARO CC1(C)Cc2c(C#N)c(=S)[nH]c([NH+]3CCOCC3)c2CS1 ZINC000000055397 431118042 /nfs/dbraw/zinc/11/80/42/431118042.db2.gz YNXHIKKBLQSDQN-UHFFFAOYSA-N 1 0 321.471 3.020 50 30 DGEARO CC[NH+](CC)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000142825 431134791 /nfs/dbraw/zinc/13/47/91/431134791.db2.gz LPQKCZLKPZYUGW-NSHDSACASA-N 1 0 305.447 3.025 50 30 DGEARO O=C(C[n+]1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000001884666 431242776 /nfs/dbraw/zinc/24/27/76/431242776.db2.gz AZYCOENDAMKCPO-UHFFFAOYSA-O 1 0 317.368 3.109 50 30 DGEARO CC(=O)ON1[C@H](c2ccccc2)[N+](=O)C(c2ccccc2)C1(C)C ZINC000003145612 431284635 /nfs/dbraw/zinc/28/46/35/431284635.db2.gz ZRAMCYVRXQQHPT-GOSISDBHSA-N 1 0 324.380 3.257 50 30 DGEARO C=C(C)C[NH+]1CCC(NC(=O)N(C)Cc2ccccc2C)CC1 ZINC000071879952 431303809 /nfs/dbraw/zinc/30/38/09/431303809.db2.gz CAIXLYKEBRTORK-UHFFFAOYSA-N 1 0 315.461 3.177 50 30 DGEARO C[N@@H+]1CCCC[C@H]1C#CC(O)(c1ccccc1)c1ccccc1 ZINC000005092229 431309606 /nfs/dbraw/zinc/30/96/06/431309606.db2.gz QPSGWSBZUFXGMK-FQEVSTJZSA-N 1 0 305.421 3.410 50 30 DGEARO O=C(C[n+]1ccc2ccccc2c1)N[C@@H]1CCCc2ccccc21 ZINC000007714324 431362965 /nfs/dbraw/zinc/36/29/65/431362965.db2.gz ZSUSUTMXQKZGHT-HXUWFJFHSA-O 1 0 317.412 3.321 50 30 DGEARO CCN(CCC#N)c1ccc(C[NH2+]C2CCC(O)CC2)c(C)c1 ZINC000008165952 431385915 /nfs/dbraw/zinc/38/59/15/431385915.db2.gz UGQRSTCTSPXFMD-UHFFFAOYSA-N 1 0 315.461 3.128 50 30 DGEARO C=CC[N@@H+](C)Cc1ccc(C(=O)N2CCn3cccc3[C@@H]2C)cc1 ZINC000075138202 431458409 /nfs/dbraw/zinc/45/84/09/431458409.db2.gz KTCSDRLMLIZREA-INIZCTEOSA-N 1 0 323.440 3.323 50 30 DGEARO Cc1ccc(C(=O)NCC#CC[N@@H+](C)Cc2ccccc2)cc1C ZINC000075165118 431460315 /nfs/dbraw/zinc/46/03/15/431460315.db2.gz PTXSKQUYCGIFSO-UHFFFAOYSA-N 1 0 320.436 3.169 50 30 DGEARO CC(=O)C1=C(C)[NH+]=C2Nc3ccccc3N2[C@@H]1c1cccnc1 ZINC000015107074 431603855 /nfs/dbraw/zinc/60/38/55/431603855.db2.gz UMKAEUOYMUVOEN-QGZVFWFLSA-N 1 0 304.353 3.287 50 30 DGEARO C[NH+](C)[C@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccco1 ZINC000027664467 431693335 /nfs/dbraw/zinc/69/33/35/431693335.db2.gz DQPIESNRAHYUSP-GFCCVEGCSA-N 1 0 302.378 3.152 50 30 DGEARO CC[NH+](CC)[C@H](CNc1nnc(C)c(C)c1C#N)CC(C)C ZINC000029523549 431724042 /nfs/dbraw/zinc/72/40/42/431724042.db2.gz FBPWMRYUSPOAOB-HNNXBMFYSA-N 1 0 303.454 3.134 50 30 DGEARO C=CCn1cc(C[NH2+]C[C@H](c2sccc2C)N(C)C)c(C)n1 ZINC000055166637 431977378 /nfs/dbraw/zinc/97/73/78/431977378.db2.gz BFKBNXYOFPLNHD-MRXNPFEDSA-N 1 0 318.490 3.140 50 30 DGEARO CC(C)(C)[C@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1cccs1 ZINC000052838483 431958061 /nfs/dbraw/zinc/95/80/61/431958061.db2.gz HYCVJAXOYLFPFA-WBVHZDCISA-N 1 0 319.474 3.233 50 30 DGEARO C=CC[N@@H+](Cc1cc([N+](=O)[O-])cc2c1OCOC2)C1CCCC1 ZINC000053316513 431962022 /nfs/dbraw/zinc/96/20/22/431962022.db2.gz CFAYVIBBUAQLOH-UHFFFAOYSA-N 1 0 318.373 3.392 50 30 DGEARO Cn1cc(C=Nc2ccc(N3CC[NH2+]CC3)cc2)c2ccccc21 ZINC000252615353 432384517 /nfs/dbraw/zinc/38/45/17/432384517.db2.gz JRJVLLKWUFZWBZ-UHFFFAOYSA-N 1 0 318.424 3.339 50 30 DGEARO C[C@@H]1C[N@H+](Cc2ccccn2)CC[C@H]1Nc1cccc(F)c1C#N ZINC000252671168 432386913 /nfs/dbraw/zinc/38/69/13/432386913.db2.gz MWTRZQPDQLFVPO-RDTXWAMCSA-N 1 0 324.403 3.415 50 30 DGEARO Clc1ccc(CSc2nncn2[NH+]=C[C@@H]2CCOC2)cc1 ZINC000254430621 432403157 /nfs/dbraw/zinc/40/31/57/432403157.db2.gz WUBZDHXCAJZZDN-LBPRGKRZSA-N 1 0 322.821 3.094 50 30 DGEARO C#CC[NH+]1CCC(C(=O)N2[C@H](C)C[C@H](c3ccccc3)[C@H]2C)CC1 ZINC000230097389 432725662 /nfs/dbraw/zinc/72/56/62/432725662.db2.gz JBXSNUZRMWUHFQ-HLIPFELVSA-N 1 0 324.468 3.125 50 30 DGEARO CC[C@H](CC#N)[NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1C ZINC000496080691 435208631 /nfs/dbraw/zinc/20/86/31/435208631.db2.gz JOCWBQVTOLZYNH-RBSFLKMASA-N 1 0 309.454 3.304 50 30 DGEARO CN(C)c1ccc(C[NH+]2CCC(C#N)(c3ccccc3)CC2)cn1 ZINC000215353921 333386017 /nfs/dbraw/zinc/38/60/17/333386017.db2.gz UGZRMXBICGJSJO-UHFFFAOYSA-N 1 0 320.440 3.205 50 30 DGEARO CC(C)[N@@H+]1CC[C@@H](CN2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000299798373 334258163 /nfs/dbraw/zinc/25/81/63/334258163.db2.gz SRAWJUMIBUAJFC-SFHVURJKSA-N 1 0 311.473 3.274 50 30 DGEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1ccc(C)cc1 ZINC000036101777 518305298 /nfs/dbraw/zinc/30/52/98/518305298.db2.gz RSFMYHPVFPAWDS-NRFANRHFSA-N 1 0 323.436 3.008 50 30 DGEARO C=CCCC(=O)N[C@@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000012573707 518695804 /nfs/dbraw/zinc/69/58/04/518695804.db2.gz UFBMQGOQJRQUTO-GOSISDBHSA-N 1 0 300.446 3.166 50 30 DGEARO C=CCSc1nnc([C@H]2CCC[N@H+](Cc3ccoc3)C2)n1C ZINC000019227988 519092531 /nfs/dbraw/zinc/09/25/31/519092531.db2.gz SPQAVTXNNSDOQT-AWEZNQCLSA-N 1 0 318.446 3.066 50 30 DGEARO C=C[C@](C)(O)C[N@H+](Cc1ccc(OC)c(OC)c1)CC(C)C ZINC000036115429 519304576 /nfs/dbraw/zinc/30/45/76/519304576.db2.gz JVKKZRSAOYZQAV-SFHVURJKSA-N 1 0 307.434 3.099 50 30 DGEARO CC(C)([NH2+]CCOc1ccc(CC#N)cc1)c1nccs1 ZINC000078950057 519322631 /nfs/dbraw/zinc/32/26/31/519322631.db2.gz KJDUXQFKSWUWMO-UHFFFAOYSA-N 1 0 301.415 3.113 50 30 DGEARO C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1CCCOc1ccc(C(N)=O)cc1 ZINC001529100784 1187532443 /nfs/dbraw/zinc/53/24/43/1187532443.db2.gz ZKTDYTWAJBQOGL-NVXWUHKLSA-N 1 0 314.429 3.150 50 30 DGEARO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@@H+]1Cc1cc(=O)[nH]c(=O)[nH]1 ZINC001529127071 1187534838 /nfs/dbraw/zinc/53/48/38/1187534838.db2.gz ZTRWSKZKCFBGTM-SJORKVTESA-N 1 0 323.396 3.336 50 30 DGEARO C=CCN1CC[C@@H]([NH+]2CCC(c3ccccc3)CC2)CCC1=O ZINC000200598989 1081979343 /nfs/dbraw/zinc/97/93/43/1081979343.db2.gz AVNGLBWESCJXJX-IBGZPJMESA-N 1 0 312.457 3.433 50 30 DGEARO C=C(C)COc1ccccc1NC(=O)[C@H]1CCCCC[N@H+]1C ZINC000820530607 1091624764 /nfs/dbraw/zinc/62/47/64/1091624764.db2.gz APSZCCSMPSILHG-MRXNPFEDSA-N 1 0 302.418 3.454 50 30 DGEARO Cc1ccc(C#N)c(N2CCC[C@@H]([N@H+](C)Cc3ccccc3)C2)n1 ZINC000072141951 191049540 /nfs/dbraw/zinc/04/95/40/191049540.db2.gz NLHQDYAMRNRWDB-LJQANCHMSA-N 1 0 320.440 3.363 50 30 DGEARO N#Cc1cccc(C[N@@H+]2CCC[C@@H](c3noc(C4CC4)n3)C2)c1 ZINC000072299854 191114121 /nfs/dbraw/zinc/11/41/21/191114121.db2.gz RKSMBNRLPNMIDT-MRXNPFEDSA-N 1 0 308.385 3.198 50 30 DGEARO C=CCc1cc(OC)ccc1OCCOCC[NH2+]C(C)(C)C ZINC000003460999 181023501 /nfs/dbraw/zinc/02/35/01/181023501.db2.gz DDUYCMOASFRQGL-UHFFFAOYSA-N 1 0 307.434 3.207 50 30 DGEARO COc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1OC ZINC000004655531 181132734 /nfs/dbraw/zinc/13/27/34/181132734.db2.gz JKWSVJSBRWGWHL-UHFFFAOYSA-N 1 0 308.357 3.027 50 30 DGEARO CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1 ZINC000004671219 181134752 /nfs/dbraw/zinc/13/47/52/181134752.db2.gz HYGFHCMHDKEVAK-UHFFFAOYSA-N 1 0 306.385 3.281 50 30 DGEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccccc1 ZINC000004785744 283315940 /nfs/dbraw/zinc/31/59/40/283315940.db2.gz FNWSPVBNFUQUJK-GPLLRDDGSA-N 1 0 308.472 3.464 50 30 DGEARO Cc1ccsc1C[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000237772179 202351169 /nfs/dbraw/zinc/35/11/69/202351169.db2.gz JQCCCURYACUAIE-UHFFFAOYSA-N 1 0 312.442 3.082 50 30 DGEARO C[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N(C)Cc1ccc(C#N)o1 ZINC000093318818 193232145 /nfs/dbraw/zinc/23/21/45/193232145.db2.gz BBKRPTYKAMVLCT-JXFKEZNVSA-N 1 0 323.440 3.494 50 30 DGEARO C[NH+]1CCN(CC#CC=C(c2ccccc2)c2ccccc2)CC1 ZINC000019371866 182120008 /nfs/dbraw/zinc/12/00/08/182120008.db2.gz AJHKVQASSXVDNL-UHFFFAOYSA-N 1 0 316.448 3.369 50 30 DGEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1C[NH+](C)C ZINC000024812567 182391857 /nfs/dbraw/zinc/39/18/57/182391857.db2.gz CEKMGCITFXZHEE-CQSZACIVSA-N 1 0 323.396 3.026 50 30 DGEARO COC[C@@H](C)NC(=[NH2+])SCc1c(Cl)ccc2cccnc21 ZINC000055062112 183961046 /nfs/dbraw/zinc/96/10/46/183961046.db2.gz FFWWLNZBLOXNLE-SNVBAGLBSA-N 1 0 323.849 3.471 50 30 DGEARO N#Cc1ccccc1NC(=O)CC[N@H+](Cc1ccco1)C1CC1 ZINC000058440720 184119074 /nfs/dbraw/zinc/11/90/74/184119074.db2.gz LIAIFBSKCKDQDD-UHFFFAOYSA-N 1 0 309.369 3.144 50 30 DGEARO Cc1ccccc1C[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000067011090 184445550 /nfs/dbraw/zinc/44/55/50/184445550.db2.gz BALOCAVSNVKMEV-UHFFFAOYSA-N 1 0 306.413 3.020 50 30 DGEARO C(#CC[NH+]1CCCCC1)COCCCOCc1ccccc1 ZINC000002311161 257262843 /nfs/dbraw/zinc/26/28/43/257262843.db2.gz DWCBATBWYXLYPH-UHFFFAOYSA-N 1 0 301.430 3.099 50 30 DGEARO CCN(CC)[P+](C)(c1nc2ccccc2n1C)N(CC)CC ZINC000005072604 400085905 /nfs/dbraw/zinc/08/59/05/400085905.db2.gz IATZFHVQCOGYGR-UHFFFAOYSA-N 1 0 321.429 3.360 50 30 DGEARO C[NH+]=C(NCC1(c2ccccc2)CC1)N(C)Cc1ccccc1 ZINC000072271866 400377053 /nfs/dbraw/zinc/37/70/53/400377053.db2.gz DEQDNYDRHXBFDW-UHFFFAOYSA-N 1 0 307.441 3.426 50 30 DGEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@H]2CCCC[C@@H]2C(F)(F)F)C1 ZINC000170652264 400768192 /nfs/dbraw/zinc/76/81/92/400768192.db2.gz GETVCDPVRHHLSB-UPJWGTAASA-N 1 0 305.388 3.402 50 30 DGEARO COC(=O)[C@@H](C)[C@@H]([NH2+]Cc1ccc(C#N)cc1)c1ccccc1 ZINC000079937366 400907435 /nfs/dbraw/zinc/90/74/35/400907435.db2.gz YJDAMBICRLPGQI-KBXCAEBGSA-N 1 0 308.381 3.198 50 30 DGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000001319234 431218986 /nfs/dbraw/zinc/21/89/86/431218986.db2.gz LOUPRKONTZGTKE-AFHBHXEDSA-N 1 0 324.424 3.173 50 30 biogenic,world DGEARO Cc1ccc[n+]([C@H](C)C(=O)c2ccc(Br)cc2)c1 ZINC000003131051 431285391 /nfs/dbraw/zinc/28/53/91/431285391.db2.gz IDWWVBLQRGUFNY-GFCCVEGCSA-N 1 0 305.195 3.489 50 30 DGEARO C=CCOc1ccccc1C[N@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000002893869 431274234 /nfs/dbraw/zinc/27/42/34/431274234.db2.gz OHOMNOQXIKBNGR-MRXNPFEDSA-N 1 0 303.402 3.027 50 30 DGEARO N#Cc1cccc(C(=O)NCC2=CC[N@@H+]([C@H]3C=CCCC3)CC2)c1 ZINC000071278513 431275483 /nfs/dbraw/zinc/27/54/83/431275483.db2.gz GFMDGJDOGOCTCW-IBGZPJMESA-N 1 0 321.424 3.029 50 30 DGEARO COc1cccc(N2CC[C@H](C[NH2+]Cc3cccc(C#N)c3)C2)c1 ZINC000071924592 431320125 /nfs/dbraw/zinc/32/01/25/431320125.db2.gz XDHKLWKJACAHPO-GOSISDBHSA-N 1 0 321.424 3.183 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2ccccc2Cn2ccnc2)c1 ZINC000030651631 431745715 /nfs/dbraw/zinc/74/57/15/431745715.db2.gz RCIZBJSJBSWAPF-UHFFFAOYSA-N 1 0 302.381 3.093 50 30 DGEARO C=CCn1cc(C[N@H+](Cc2ccsc2)C(C)(C)CO)c(C)n1 ZINC000055100507 431977656 /nfs/dbraw/zinc/97/76/56/431977656.db2.gz QYXJUHABLHOQEU-UHFFFAOYSA-N 1 0 319.474 3.212 50 30 DGEARO C=CCc1cc(OCC)cc(C[N@@H+]2CC[C@]3(CCOC3)C2)c1O ZINC000095964961 431929217 /nfs/dbraw/zinc/92/92/17/431929217.db2.gz MKTRYSUJDADGHP-IBGZPJMESA-N 1 0 317.429 3.132 50 30 DGEARO C=C(C)COc1ccc(NC(=O)NCC[C@@H]2CCC[N@H+]2C)cc1 ZINC000096139537 431939942 /nfs/dbraw/zinc/93/99/42/431939942.db2.gz FKHONSNUCQGMGU-INIZCTEOSA-N 1 0 317.433 3.247 50 30 DGEARO C=C(C)CN1CCC([NH2+][C@@H](C)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096477250 431952937 /nfs/dbraw/zinc/95/29/37/431952937.db2.gz IUEGMKJBBSWVPH-AWEZNQCLSA-N 1 0 303.406 3.286 50 30 DGEARO C=C(C)CN(C)C(=O)NC[C@@H]1C[C@@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000096497036 431954401 /nfs/dbraw/zinc/95/44/01/431954401.db2.gz CCYGJWAUVXVKBF-AEFFLSMTSA-N 1 0 315.461 3.115 50 30 DGEARO N#Cc1ccc(C[N@H+]2CCC[C@@H]2CCCO)c(Br)c1 ZINC000096496389 431954500 /nfs/dbraw/zinc/95/45/00/431954500.db2.gz QKMGVNDXEOUCNN-CQSZACIVSA-N 1 0 323.234 3.058 50 30 DGEARO Cc1ccccc1C[NH+]1CCC(Nc2ncccc2C#N)CC1 ZINC000052406900 431955574 /nfs/dbraw/zinc/95/55/74/431955574.db2.gz ZFNDNJVWCUGSSO-UHFFFAOYSA-N 1 0 306.413 3.338 50 30 DGEARO C[C@@H]([NH2+]C[C@@H]1CC(=O)Nc2ccccc21)c1cccc(C#N)c1 ZINC000097034622 431957016 /nfs/dbraw/zinc/95/70/16/431957016.db2.gz LXSKBDCZOKHPTD-CJNGLKHVSA-N 1 0 305.381 3.335 50 30 DGEARO CCCCCCCCNC(=[NH2+])NCCc1nccn1C(F)F ZINC000100841781 431983190 /nfs/dbraw/zinc/98/31/90/431983190.db2.gz WFULBINURBRRPA-UHFFFAOYSA-N 1 0 315.412 3.086 50 30 DGEARO CCCOc1ccc(C(=O)ON=C2C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000252628851 432385103 /nfs/dbraw/zinc/38/51/03/432385103.db2.gz SZLKYLKGKTXXLR-KGLIPLIRSA-N 1 0 318.417 3.348 50 30 DGEARO CCN(CC)C(=O)C1CC[NH+]([C@H](C)c2cccc(C#N)c2)CC1 ZINC000225457266 432691735 /nfs/dbraw/zinc/69/17/35/432691735.db2.gz TUSXBPQWUPVLKP-OAHLLOKOSA-N 1 0 313.445 3.200 50 30 DGEARO C=C(C)COc1ccc(C(=O)N(C)C[C@H]2CCCC[N@@H+]2C)cc1 ZINC000055393474 518613702 /nfs/dbraw/zinc/61/37/02/518613702.db2.gz PZYNYXXIDKEJFR-QGZVFWFLSA-N 1 0 316.445 3.198 50 30 DGEARO C=CCc1ccccc1OC[C@H](C[NH+]1CCCCC1)OC(C)=O ZINC000004015351 519146369 /nfs/dbraw/zinc/14/63/69/519146369.db2.gz HNMXRGSFHXPKGG-SFHVURJKSA-N 1 0 317.429 3.212 50 30 DGEARO CCNC(NCc1ccc(Oc2cccnc2)c(F)c1)=[NH+]CC ZINC000066244698 520203463 /nfs/dbraw/zinc/20/34/63/520203463.db2.gz RSMDSNULUQPQKA-UHFFFAOYSA-N 1 0 316.380 3.088 50 30 DGEARO Cc1c(C[NH2+]CCSCc2ccccc2F)cc(C#N)n1C ZINC000078421940 545748666 /nfs/dbraw/zinc/74/86/66/545748666.db2.gz VJIRGZUGLREZIV-UHFFFAOYSA-N 1 0 317.433 3.367 50 30 DGEARO CC1(C)C(c2cccs2)[N+](=O)[C@@]2(CCCCCC2=NO)N1O ZINC000885977603 627075126 /nfs/dbraw/zinc/07/51/26/627075126.db2.gz GZMXHZVHUJMUKG-HNNXBMFYSA-N 1 0 323.418 3.022 50 30 DGEARO C/[NH+]=C(/c1ccccc1)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000097998530 656004510 /nfs/dbraw/zinc/00/45/10/656004510.db2.gz SUZRQNSFZVNBOF-RFPINYTOSA-N 1 0 319.452 3.394 50 30 DGEARO C=CCC(=O)N1CC[C@@]2(C1)CCC[N@H+](CCc1ccccc1)C2 ZINC000012708438 657571296 /nfs/dbraw/zinc/57/12/96/657571296.db2.gz GOXWPKYNPKSMRM-FQEVSTJZSA-N 1 0 312.457 3.120 50 30 DGEARO C[C@]1([N+](=O)Cc2ccc(Br)cc2)CCCCC1=O ZINC000001818267 180897617 /nfs/dbraw/zinc/89/76/17/180897617.db2.gz GJGBNIYRWJKXID-FBKCMUNRSA-N 1 0 310.191 3.280 50 30 DGEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccnc1 ZINC000004785809 181152348 /nfs/dbraw/zinc/15/23/48/181152348.db2.gz PWDOPTJOMBQTSY-FHNWIRHTSA-N 1 0 323.487 3.249 50 30 DGEARO C[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1 ZINC000005688259 181272840 /nfs/dbraw/zinc/27/28/40/181272840.db2.gz MGKZWTDSFJZBQQ-KRWDZBQOSA-N 1 0 310.357 3.181 50 30 DGEARO O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccc(F)cc1 ZINC000005717640 181276096 /nfs/dbraw/zinc/27/60/96/181276096.db2.gz ITJVTWPESDODGT-UHFFFAOYSA-N 1 0 311.311 3.197 50 30 DGEARO C[N@@H+]1C[C@@H]2CC[C@H](C1)N(Cc1ccc(-c3ccccc3C#N)o1)C2 ZINC000092078382 193154108 /nfs/dbraw/zinc/15/41/08/193154108.db2.gz YQUXYBCBFFXNMK-DOTOQJQBSA-N 1 0 321.424 3.344 50 30 DGEARO CC1(C)CC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000012557851 181776761 /nfs/dbraw/zinc/77/67/61/181776761.db2.gz FBHLYEINWUFAEA-UHFFFAOYSA-N 1 0 302.378 3.188 50 30 DGEARO C=CCc1cc(C[NH2+][C@H](C)Cc2cnccn2)ccc1OCC ZINC000055227579 183973083 /nfs/dbraw/zinc/97/30/83/183973083.db2.gz LBBVWFPSXOSLBW-OAHLLOKOSA-N 1 0 311.429 3.325 50 30 DGEARO COc1ccccc1[C@H](C)[NH2+][C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000057679373 184045939 /nfs/dbraw/zinc/04/59/39/184045939.db2.gz DTWJPDQTCYPAQU-UONOGXRCSA-N 1 0 323.396 3.245 50 30 DGEARO C[C@@H]1CC[C@@H](C)[NH+]1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000058393608 184112503 /nfs/dbraw/zinc/11/25/03/184112503.db2.gz QLWNQKXBVTWZEX-IIDMSEBBSA-N 1 0 311.429 3.036 50 30 DGEARO C[N@H+](Cc1cccc(C#N)c1)Cc1ccccc1-n1cccn1 ZINC000065489294 184352983 /nfs/dbraw/zinc/35/29/83/184352983.db2.gz PWRTWXBCLPAROB-UHFFFAOYSA-N 1 0 302.381 3.376 50 30 DGEARO N#Cc1ccccc1C[NH+]1CCC([C@H](O)Cc2ccccc2)CC1 ZINC000065531900 184361593 /nfs/dbraw/zinc/36/15/93/184361593.db2.gz CMIJNTZRTJTUSP-OAQYLSRUSA-N 1 0 320.436 3.374 50 30 DGEARO C[C@@H]([NH2+][C@@H](C)C(=O)N(C)C)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587174 533494490 /nfs/dbraw/zinc/49/44/90/533494490.db2.gz CWELDEDXLIUPFA-CABCVRRESA-N 1 0 321.424 3.353 50 30 DGEARO Cn1cc(-c2ccc(Br)cc2)[o+]c1-c1cccs1 ZINC000334157687 400187589 /nfs/dbraw/zinc/18/75/89/400187589.db2.gz ARLYPIDSWUIJJT-BUHFOSPRSA-N 1 0 321.219 3.333 50 30 DGEARO Cc1ccccc1C[N@@H+]1CCCN(CCCSCC#N)CC1 ZINC000074981156 400552016 /nfs/dbraw/zinc/55/20/16/400552016.db2.gz DFBRTAWLOXIWED-UHFFFAOYSA-N 1 0 317.502 3.150 50 30 DGEARO O=C(C#CC1CCC1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000170593832 400763913 /nfs/dbraw/zinc/76/39/13/400763913.db2.gz ZYSMZGUWBSVQEX-UHFFFAOYSA-N 1 0 310.441 3.092 50 30 DGEARO COC(=O)[C@H](C)[C@@H]([NH2+]Cc1ccc(C#N)cc1)c1ccccc1 ZINC000079937367 400907402 /nfs/dbraw/zinc/90/74/02/400907402.db2.gz YJDAMBICRLPGQI-RDTXWAMCSA-N 1 0 308.381 3.198 50 30 DGEARO C=CCC[C@@H](C)[NH2+]C1CCN(C(=O)NC2CCCCC2)CC1 ZINC000195561724 400925458 /nfs/dbraw/zinc/92/54/58/400925458.db2.gz BBNDRVSUKDUUFC-OAHLLOKOSA-N 1 0 307.482 3.437 50 30 DGEARO CC(C)(C)[NH+]1CCC(=NNC(=S)NC2CCCCC2)CC1 ZINC000060799146 401135220 /nfs/dbraw/zinc/13/52/20/401135220.db2.gz AJWZQXUSMRBQEM-UHFFFAOYSA-N 1 0 310.511 3.034 50 30 DGEARO COc1ccc([C@@H]2NC(=[NH2+])SC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004502343 286364636 /nfs/dbraw/zinc/36/46/36/286364636.db2.gz OAWIVOKLQFIVCK-HNNXBMFYSA-N 1 0 316.426 3.441 50 30 DGEARO CC[NH+](CC)CCNc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000000058729 431117794 /nfs/dbraw/zinc/11/77/94/431117794.db2.gz MIKCSNKEGXOTPE-UHFFFAOYSA-N 1 0 321.428 3.421 50 30 DGEARO [NH2+]=C(NC[C@@H](c1cccs1)N1CCCC1)Nc1ccccc1 ZINC000069350347 431177644 /nfs/dbraw/zinc/17/76/44/431177644.db2.gz JDNHCIWILRRGDT-HNNXBMFYSA-N 1 0 314.458 3.121 50 30 DGEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H](C)c2ccc(F)cc2)CC1 ZINC000069590452 431202370 /nfs/dbraw/zinc/20/23/70/431202370.db2.gz WUUPFXLXOPPEIU-AWEZNQCLSA-N 1 0 319.424 3.226 50 30 DGEARO CC(C)=CC[NH+]1CCC(NC(=O)Nc2cccc(C#N)c2)CC1 ZINC000069705387 431212270 /nfs/dbraw/zinc/21/22/70/431212270.db2.gz QNQSVNDGEBGSHP-UHFFFAOYSA-N 1 0 312.417 3.110 50 30 DGEARO C=CCOc1ccccc1C[NH+]1CCC(C(=O)OCC)CC1 ZINC000002479887 431255570 /nfs/dbraw/zinc/25/55/70/431255570.db2.gz JKOJNEHECQWUHD-UHFFFAOYSA-N 1 0 303.402 3.027 50 30 DGEARO Cc1cc[n+](CC(=O)C=C2N(C)c3ccccc3C2(C)C)c(C)c1 ZINC000003220739 431287625 /nfs/dbraw/zinc/28/76/25/431287625.db2.gz OLOAVZYVOCEOBX-DEDYPNTBSA-N 1 0 321.444 3.472 50 30 DGEARO N#Cc1cccc(C[NH2+]CCc2ccn(-c3ccccc3)n2)c1 ZINC000071792586 431288241 /nfs/dbraw/zinc/28/82/41/431288241.db2.gz LNXLQPFQPZBHEP-UHFFFAOYSA-N 1 0 302.381 3.076 50 30 DGEARO COc1cccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)c1 ZINC000004171318 431297021 /nfs/dbraw/zinc/29/70/21/431297021.db2.gz KIXXRBVAOHCCES-UHFFFAOYSA-N 1 0 318.760 3.020 50 30 DGEARO N#Cc1ccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000009691769 431445285 /nfs/dbraw/zinc/44/52/85/431445285.db2.gz RGGNWDZUQZVQRL-IBGZPJMESA-N 1 0 319.408 3.125 50 30 DGEARO Cc1ccc(NC(=O)NCC#CC[NH+](C(C)C)C(C)C)cc1 ZINC000075164515 431460011 /nfs/dbraw/zinc/46/00/11/431460011.db2.gz VJNQKENBLKVKKZ-UHFFFAOYSA-N 1 0 301.434 3.239 50 30 DGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCC4)[C@H]3C[C@H]12 ZINC000012886049 431532731 /nfs/dbraw/zinc/53/27/31/431532731.db2.gz VMSHHLDIVCLEKR-FSNPWBFUSA-N 1 0 303.446 3.396 50 30 biogenic DGEARO C[C@H]([NH2+][C@@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N ZINC000012797158 431527775 /nfs/dbraw/zinc/52/77/75/431527775.db2.gz GBSSVCRAIKIJOR-SCLBCKFNSA-N 1 0 305.381 3.162 50 30 DGEARO C[C@H]([NH2+]CCC(=O)Nc1ccc(C#N)cc1)c1ccccc1F ZINC000012824398 431531691 /nfs/dbraw/zinc/53/16/91/431531691.db2.gz SPZIUHCMULMVKE-ZDUSSCGKSA-N 1 0 311.360 3.377 50 30 DGEARO C[C@@H]([NH2+][C@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 ZINC000012998331 431542191 /nfs/dbraw/zinc/54/21/91/431542191.db2.gz HWFQMJOZHOSZOS-ACJLOTCBSA-N 1 0 305.381 3.162 50 30 DGEARO Cc1c(-c2ccc([C@H](C)[NH+]3CCOCC3)cc2)cc(C#N)n1C ZINC000426472746 280195347 /nfs/dbraw/zinc/19/53/47/280195347.db2.gz MOXJWMOIGRXKGH-AWEZNQCLSA-N 1 0 309.413 3.265 50 30 DGEARO Cc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)ccc1F ZINC000067446710 280284506 /nfs/dbraw/zinc/28/45/06/280284506.db2.gz JZKYJANLPKXGOK-BLLLJJGKSA-N 1 0 322.387 3.341 50 30 DGEARO CCn1cc(CN2CCC[C@@H](C[NH+]3CCCCC3)C2)cc1C#N ZINC000077319377 431582041 /nfs/dbraw/zinc/58/20/41/431582041.db2.gz WGPPIEWRYYYXPE-KRWDZBQOSA-N 1 0 314.477 3.078 50 30 DGEARO N#Cc1cccc(C[NH2+]CCc2nccn2Cc2ccccc2)c1 ZINC000030664517 431743726 /nfs/dbraw/zinc/74/37/26/431743726.db2.gz XGHGZCCEQPIDMV-UHFFFAOYSA-N 1 0 316.408 3.135 50 30 DGEARO C[N@H+](CC(=O)Nc1ccccc1C#N)[C@@H]1CCc2ccccc21 ZINC000029482506 431723371 /nfs/dbraw/zinc/72/33/71/431723371.db2.gz YFCRKKWEUXHNTL-GOSISDBHSA-N 1 0 305.381 3.116 50 30 DGEARO C[C@H]1CCC[C@H](C)N1C(=O)CSC(=[NH2+])NC1CCCCC1 ZINC000029493784 431723539 /nfs/dbraw/zinc/72/35/39/431723539.db2.gz SGCTUYWJYKWPCZ-STQMWFEESA-N 1 0 311.495 3.157 50 30 DGEARO CCCC[N@H+](Cc1ccco1)Cc1cc(C#CCO)cs1 ZINC000055060609 431975507 /nfs/dbraw/zinc/97/55/07/431975507.db2.gz FCEQPGHHHOXBGF-UHFFFAOYSA-N 1 0 303.427 3.487 50 30 DGEARO CC(C)C[N@@H+]1Cc2cccc(NC(=O)c3cc(C#N)c[nH]3)c2C1 ZINC000095979257 431931066 /nfs/dbraw/zinc/93/10/66/431931066.db2.gz UZMNYLJJBDTZOA-UHFFFAOYSA-N 1 0 308.385 3.110 50 30 DGEARO C[C@H]([NH2+]CC(=O)NC1(C#N)CCCC1)c1ccc(F)c(Cl)c1 ZINC000095984584 431931792 /nfs/dbraw/zinc/93/17/92/431931792.db2.gz LWLXCKYPOKKULS-NSHDSACASA-N 1 0 323.799 3.082 50 30 DGEARO C[NH+](C)CCON=C(c1ccc(Cl)cc1)c1cccnc1 ZINC000252620586 432384625 /nfs/dbraw/zinc/38/46/25/432384625.db2.gz MHGGJIQRTDFCBC-UHFFFAOYSA-N 1 0 303.793 3.066 50 30 DGEARO N#Cc1ccc(-c2cccc(C(=O)NCC[C@H]3CCC[NH2+]3)c2)cc1 ZINC000426420123 433492903 /nfs/dbraw/zinc/49/29/03/433492903.db2.gz LWRFGLSUQZBJFA-LJQANCHMSA-N 1 0 319.408 3.097 50 30 DGEARO CC[N@H+]1C[C@@H](C)N(CC(=O)NCc2ccc(Cl)cc2)[C@@H](C)C1 ZINC000328593634 434287893 /nfs/dbraw/zinc/28/78/93/434287893.db2.gz QVWQHUDFASOVDJ-OKILXGFUSA-N 1 0 323.868 3.211 50 30 DGEARO CC(C)[N@H+](C)C[C@H](C)NC(=O)C=Cc1ccc(F)cc1[N+](=O)[O-] ZINC000328596512 434288423 /nfs/dbraw/zinc/28/84/23/434288423.db2.gz YDMWGMAWSKUELY-WMADIVHISA-N 1 0 323.368 3.432 50 30 DGEARO CC(C)[N@@H+]1CC[C@H](CN2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000299798370 334258167 /nfs/dbraw/zinc/25/81/67/334258167.db2.gz SRAWJUMIBUAJFC-GOSISDBHSA-N 1 0 311.473 3.274 50 30 DGEARO C=C(C)COc1c(C[NH2+]C[C@H]2CC(CC)=NO2)cccc1OC ZINC000055225132 518610010 /nfs/dbraw/zinc/61/00/10/518610010.db2.gz PVUXLGHAZKEKDP-MRXNPFEDSA-N 1 0 318.417 3.295 50 30 DGEARO C=CCc1cc(C)ccc1OCCCC[NH+]1CCN(C)CC1 ZINC000020118211 519129265 /nfs/dbraw/zinc/12/92/65/519129265.db2.gz GQMVVRUTEPRJJO-UHFFFAOYSA-N 1 0 302.462 3.130 50 30 DGEARO C=CCc1ccccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000004834236 519145861 /nfs/dbraw/zinc/14/58/61/519145861.db2.gz NUJCOLBHEVAPPE-SFHVURJKSA-N 1 0 303.446 3.419 50 30 DGEARO CCc1ccc(C(=O)/C=C\[n+]2ccc(N3CCCC3)cc2)cc1 ZINC000033374008 523876591 /nfs/dbraw/zinc/87/65/91/523876591.db2.gz PZQONYGRVFDMLW-WJDWOHSUSA-N 1 0 307.417 3.490 50 30 DGEARO NC(=[NH2+])NN=Cc1ccc(OCc2cccc3ccccc32)cc1 ZINC000033362273 526817264 /nfs/dbraw/zinc/81/72/64/526817264.db2.gz SKTPXAMCYVFMEG-UUYOSTAYSA-N 1 0 318.380 3.236 50 30 DGEARO Cc1cc(C)nc(C[N@H+](C)Cc2ccc(C#CCCO)cc2)c1 ZINC000952964340 662208764 /nfs/dbraw/zinc/20/87/64/662208764.db2.gz PKVYIAYKNRJTJE-UHFFFAOYSA-N 1 0 308.425 3.064 50 30 DGEARO COC[C@@H](C)[N@H+](Cc1c[nH]c(C#N)c1)Cc1cccc(F)c1 ZINC000952988453 662210832 /nfs/dbraw/zinc/21/08/32/662210832.db2.gz RKNUCVLWICODJV-CYBMUJFWSA-N 1 0 301.365 3.063 50 30 DGEARO C=CCn1ncc(C[NH+]2CCC(C#N)(c3ccccc3)CC2)c1C ZINC000820505248 1091625225 /nfs/dbraw/zinc/62/52/25/1091625225.db2.gz FRXGKHCUUWWZSQ-UHFFFAOYSA-N 1 0 320.440 3.435 50 30 DGEARO C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccc(C)c1 ZINC000036100766 119367874 /nfs/dbraw/zinc/36/78/74/119367874.db2.gz VSCOAIZFSBQVKU-LJQANCHMSA-N 1 0 305.462 3.407 50 30 DGEARO CCOc1ccc(/C=C/C(=O)CC[N+](C)(C)C)cc1OCC ZINC000002446855 180924286 /nfs/dbraw/zinc/92/42/86/180924286.db2.gz DTFGZPDTNSFTTK-CSKARUKUSA-N 1 0 306.426 3.163 50 30 DGEARO CC[NH+](CC)CCCNc1oc(-c2ccccc2F)nc1C#N ZINC000002364536 180921088 /nfs/dbraw/zinc/92/10/88/180921088.db2.gz YBBHOZJAPYKZDA-UHFFFAOYSA-N 1 0 316.380 3.496 50 30 DGEARO Cc1cnccc1C[N@H+](C)Cc1ccc(C#CC(C)(C)O)s1 ZINC000067648854 432033648 /nfs/dbraw/zinc/03/36/48/432033648.db2.gz YARRQAFDWFORMQ-UHFFFAOYSA-N 1 0 314.454 3.206 50 30 DGEARO CCOC(=O)CCC[C@@](C#N)(CC[NH+](C)C)c1ccccc1 ZINC000005592149 181261063 /nfs/dbraw/zinc/26/10/63/181261063.db2.gz TWFGFHDRKVOXMB-SFHVURJKSA-N 1 0 302.418 3.133 50 30 DGEARO CCOC(=O)CCC[C@](C#N)(CC[NH+](C)C)c1ccccc1 ZINC000005592148 181261242 /nfs/dbraw/zinc/26/12/42/181261242.db2.gz TWFGFHDRKVOXMB-GOSISDBHSA-N 1 0 302.418 3.133 50 30 DGEARO C[C@@H]1COC2(CC[NH+](Cc3ccccc3C(C)(C)C#N)CC2)O1 ZINC000089941320 192915377 /nfs/dbraw/zinc/91/53/77/192915377.db2.gz NRKIJDICGRWOQW-OAHLLOKOSA-N 1 0 314.429 3.215 50 30 DGEARO C[NH+](C)CCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2 ZINC000006719508 181376628 /nfs/dbraw/zinc/37/66/28/181376628.db2.gz VHNLDJYDKDBUQE-UHFFFAOYSA-N 1 0 310.401 3.066 50 30 DGEARO Cc1cc(C)n(CC2CC[NH+](Cc3cc(C#N)cs3)CC2)n1 ZINC000093273668 193222812 /nfs/dbraw/zinc/22/28/12/193222812.db2.gz ZCWHVNSXWHBOAQ-UHFFFAOYSA-N 1 0 314.458 3.345 50 30 DGEARO CCC[N@H+](CC(=O)Nc1sccc1C#N)Cc1ccccc1 ZINC000021918758 182298111 /nfs/dbraw/zinc/29/81/11/182298111.db2.gz BUJIXOZWGZGXRA-UHFFFAOYSA-N 1 0 313.426 3.470 50 30 DGEARO C[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)C[NH+]1CCCCC1 ZINC000040153869 183040443 /nfs/dbraw/zinc/04/04/43/183040443.db2.gz UCGMZMUQMDJQMD-ZDUSSCGKSA-N 1 0 302.378 3.000 50 30 DGEARO C[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)C[NH+]1CCCCC1 ZINC000040153870 183040550 /nfs/dbraw/zinc/04/05/50/183040550.db2.gz UCGMZMUQMDJQMD-CYBMUJFWSA-N 1 0 302.378 3.000 50 30 DGEARO CCCCN(CC#Cc1ccccc1)C(=O)[C@H]1CC12CC[NH2+]CC2 ZINC000055368985 183982148 /nfs/dbraw/zinc/98/21/48/183982148.db2.gz WIOVHCVANYIRHM-LJQANCHMSA-N 1 0 324.468 3.057 50 30 DGEARO N#Cc1ccccc1C[N@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1 ZINC000058169676 184083849 /nfs/dbraw/zinc/08/38/49/184083849.db2.gz XWFIDFSQQVHNPY-GOSISDBHSA-N 1 0 319.408 3.409 50 30 DGEARO CCn1cc(C2CC[NH+](Cc3cc(C#N)ccc3F)CC2)cn1 ZINC000065466223 184350138 /nfs/dbraw/zinc/35/01/38/184350138.db2.gz XEMVESQGPRYKNZ-UHFFFAOYSA-N 1 0 312.392 3.293 50 30 DGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000003831404 400083725 /nfs/dbraw/zinc/08/37/25/400083725.db2.gz LOUPRKONTZGTKE-WZBLMQSHSA-N 1 0 324.424 3.173 50 30 biogenic,fda DGEARO COC(=O)[C@H](C)[C@H]([NH2+]Cc1ccc(C#N)cc1)c1ccccc1 ZINC000079937363 400907607 /nfs/dbraw/zinc/90/76/07/400907607.db2.gz YJDAMBICRLPGQI-KDOFPFPSSA-N 1 0 308.381 3.198 50 30 DGEARO C[C@@H]1CC(C)(C)C[C@@H]1[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000252483474 401095126 /nfs/dbraw/zinc/09/51/26/401095126.db2.gz FCFBLBROTPVUBS-PBHICJAKSA-N 1 0 312.461 3.336 50 30 DGEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@@H]3C[C@@H]12 ZINC000253488015 277812452 /nfs/dbraw/zinc/81/24/52/277812452.db2.gz VMSHHLDIVCLEKR-CNMWIUBYSA-N 1 0 303.446 3.396 50 30 DGEARO Cc1ccc(-c2nc(C#N)c(NCC[NH+]3CCCCC3)o2)cc1 ZINC000000071070 431120171 /nfs/dbraw/zinc/12/01/71/431120171.db2.gz HGIZFFRAMZIBOQ-UHFFFAOYSA-N 1 0 310.401 3.420 50 30 DGEARO C[NH+](C)Cc1csc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)c1 ZINC000071498881 431283445 /nfs/dbraw/zinc/28/34/45/431283445.db2.gz UFDSGLUALFCFIN-UHFFFAOYSA-N 1 0 323.425 3.321 50 30 DGEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3cc(C)c(C)o3)c2C1 ZINC000072156441 431331363 /nfs/dbraw/zinc/33/13/63/431331363.db2.gz KXRHIRWRLDDKRR-UHFFFAOYSA-N 1 0 310.401 3.180 50 30 DGEARO CCC(C)(C)[NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000012792535 431527565 /nfs/dbraw/zinc/52/75/65/431527565.db2.gz ROQBKAWBSCFLJT-LLVKDONJSA-N 1 0 319.474 3.461 50 30 DGEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccc(Cl)cc2)cc1 ZINC000013572056 431561780 /nfs/dbraw/zinc/56/17/80/431561780.db2.gz IMJAXUUIIMAWEB-UHFFFAOYSA-N 1 0 318.760 3.020 50 30 DGEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCc1ccccc1Cl ZINC000014960646 431598071 /nfs/dbraw/zinc/59/80/71/431598071.db2.gz LBVSRAHNHVXIAD-OAHLLOKOSA-N 1 0 306.837 3.039 50 30 DGEARO CC[NH+](CC)[C@H](CNc1ncc([N+](=O)[O-])cc1C#N)CC(C)C ZINC000032829344 431797150 /nfs/dbraw/zinc/79/71/50/431797150.db2.gz UPDBOAANZIRVSL-AWEZNQCLSA-N 1 0 319.409 3.030 50 30 DGEARO C#Cc1ccc(C[N@@H+](CCO)Cc2cccc(OCC)c2)cc1 ZINC000055197526 431978566 /nfs/dbraw/zinc/97/85/66/431978566.db2.gz OKLWFZQFXVUKLH-UHFFFAOYSA-N 1 0 309.409 3.061 50 30 DGEARO CC(C)(C)CC[NH+]1CCN(c2snc(Cl)c2C#N)CC1 ZINC000048626180 431929304 /nfs/dbraw/zinc/92/93/04/431929304.db2.gz BPMUEODMRRLGJN-UHFFFAOYSA-N 1 0 312.870 3.226 50 30 DGEARO Cc1cc([C@@H]2CCC[N@@H+]2CCCOc2ccc(C#N)cc2)on1 ZINC000052010713 431953775 /nfs/dbraw/zinc/95/37/75/431953775.db2.gz QKVBIBSKUKHVTG-KRWDZBQOSA-N 1 0 311.385 3.461 50 30 DGEARO CC(C)(C)[C@@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)c1cccs1 ZINC000052838491 431958112 /nfs/dbraw/zinc/95/81/12/431958112.db2.gz HYCVJAXOYLFPFA-DOTOQJQBSA-N 1 0 319.474 3.233 50 30 DGEARO COC(=O)c1scc(-c2ccc(OC)cc2)c1/[NH+]=C/N(C)C ZINC000100025598 431980690 /nfs/dbraw/zinc/98/06/90/431980690.db2.gz RQJPBKDUFDWIAU-LICLKQGHSA-N 1 0 318.398 3.432 50 30 DGEARO CNC(NC[C@H]1CC2c3ccccc3C1c1ccccc12)=[NH+]C ZINC000058405055 431996491 /nfs/dbraw/zinc/99/64/91/431996491.db2.gz RCXAGIFQRVXMEI-XYJCDUHRSA-N 1 0 305.425 3.079 50 30 DGEARO CC[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)[C@H](C)c1ccc(F)cc1 ZINC000252452434 432376542 /nfs/dbraw/zinc/37/65/42/432376542.db2.gz IICWJOFODBBTAH-ACJLOTCBSA-N 1 0 317.408 3.017 50 30 DGEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@H]2CCCC[C@H]2C(F)(F)F)C1 ZINC000253397892 432390305 /nfs/dbraw/zinc/39/03/05/432390305.db2.gz GETVCDPVRHHLSB-JHJVBQTASA-N 1 0 305.388 3.402 50 30 DGEARO COc1ccc(CO[NH+]=Cc2ccc(N(C)C)cc2)cc1F ZINC000254767138 432404747 /nfs/dbraw/zinc/40/47/47/432404747.db2.gz VWSXXUAOGLIMIR-UHFFFAOYSA-N 1 0 302.349 3.451 50 30 DGEARO CCc1ocnc1C(=O)NCC(C)(C)[N@@H+]1CCC[C@@H](CC)C1 ZINC000330859852 432925738 /nfs/dbraw/zinc/92/57/38/432925738.db2.gz RNNGUPOUHYFJAC-CYBMUJFWSA-N 1 0 307.438 3.442 50 30 DGEARO N#Cc1cccc(-c2ccc(C(=O)N3CCC[C@@H]([NH3+])CC3)cc2)c1 ZINC000426436575 433498452 /nfs/dbraw/zinc/49/84/52/433498452.db2.gz OQJZFFYPMJECQE-LJQANCHMSA-N 1 0 319.408 3.179 50 30 DGEARO CC[N@@H+]1CCC[C@H](CN2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000215516119 333386901 /nfs/dbraw/zinc/38/69/01/333386901.db2.gz RVFFLTPLKBWCOB-SFHVURJKSA-N 1 0 311.473 3.276 50 30 DGEARO C=CCN1CCN(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)CC1 ZINC000534672965 334321071 /nfs/dbraw/zinc/32/10/71/334321071.db2.gz SMHMVAFSYRODSR-MRXNPFEDSA-N 1 0 315.461 3.384 50 30 DGEARO C#CCN(CC(=O)Nc1cccc(F)c1)[C@H]1CCc2ccccc21 ZINC000032935655 518255017 /nfs/dbraw/zinc/25/50/17/518255017.db2.gz WILAOFACEONCPS-IBGZPJMESA-N 1 0 322.383 3.387 50 30 DGEARO C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3ccco3)C2)n1C ZINC000020999306 519089974 /nfs/dbraw/zinc/08/99/74/519089974.db2.gz SGRMLPLIHROZJZ-CYBMUJFWSA-N 1 0 318.446 3.066 50 30 DGEARO C=CCc1cc(Cl)ccc1OCCCCN1CC[NH2+]CC1 ZINC000022456438 519132558 /nfs/dbraw/zinc/13/25/58/519132558.db2.gz NIUXFNCYCDORSR-UHFFFAOYSA-N 1 0 308.853 3.133 50 30 DGEARO C=CCc1ccc(OCCC[NH+]2C[C@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000020168486 519136048 /nfs/dbraw/zinc/13/60/48/519136048.db2.gz HSLHUZWYQFMWTG-HOTGVXAUSA-N 1 0 319.445 3.302 50 30 DGEARO C=CCn1cc(C[NH2+]CCOc2ccccc2Cl)c(C)n1 ZINC000055211544 519279981 /nfs/dbraw/zinc/27/99/81/519279981.db2.gz VQWSIZQNKRQBGO-UHFFFAOYSA-N 1 0 305.809 3.200 50 30 DGEARO COc1ccc(C(=O)C[n+]2ccc(C(C)(C)C)cc2)cc1OC ZINC000004542452 523593437 /nfs/dbraw/zinc/59/34/37/523593437.db2.gz NQJLYXMRMFGFAC-UHFFFAOYSA-N 1 0 314.405 3.172 50 30 DGEARO [NH2+]=C(NCc1ccco1)SCc1cc(F)cc2c1OCOC2 ZINC000015456929 526805000 /nfs/dbraw/zinc/80/50/00/526805000.db2.gz QZGBOKFXIHSMCG-UHFFFAOYSA-N 1 0 322.361 3.033 50 30 DGEARO COC[C@H](C)NC(=[NH2+])SCc1c(Cl)ccc2cccnc21 ZINC000055062111 658072643 /nfs/dbraw/zinc/07/26/43/658072643.db2.gz FFWWLNZBLOXNLE-JTQLQIEISA-N 1 0 323.849 3.471 50 30 DGEARO CC(C)[N@H+](CCC(=O)Nc1ccc(C#N)cc1)Cc1cccnc1 ZINC000095446675 185367507 /nfs/dbraw/zinc/36/75/07/185367507.db2.gz MKYKUVWKRWOEIA-UHFFFAOYSA-N 1 0 322.412 3.192 50 30 DGEARO N#Cc1ccc(C[N@@H+]2CCC[C@@H](c3noc(C4CC4)n3)C2)cc1 ZINC000072299942 191113995 /nfs/dbraw/zinc/11/39/95/191113995.db2.gz GOCKREMBXUNZBC-MRXNPFEDSA-N 1 0 308.385 3.198 50 30 DGEARO CS[C@@H]1CC[C@H]([N@H+](C)CCC(=O)Nc2ccccc2C#N)C1 ZINC000107145894 432028615 /nfs/dbraw/zinc/02/86/15/432028615.db2.gz FALMGYAFFSLWQA-LSDHHAIUSA-N 1 0 317.458 3.103 50 30 DGEARO COc1cc(Oc2ccc(C#N)cn2)ccc1C[NH+]1CCCC1 ZINC000067587114 432033017 /nfs/dbraw/zinc/03/30/17/432033017.db2.gz VGAUGNUGHCBBLZ-UHFFFAOYSA-N 1 0 309.369 3.350 50 30 DGEARO C=CCc1ccccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000004834237 181159404 /nfs/dbraw/zinc/15/94/04/181159404.db2.gz NUJCOLBHEVAPPE-GOSISDBHSA-N 1 0 303.446 3.419 50 30 DGEARO C=CCN(CC=C)C(=O)C[NH2+][C@@H]1CCC[C@H]1Cc1ccccc1 ZINC000170607290 432073856 /nfs/dbraw/zinc/07/38/56/432073856.db2.gz BUODLXGUSCLTDA-RBUKOAKNSA-N 1 0 312.457 3.188 50 30 DGEARO C[C@@H]1CCC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1 ZINC000022197671 182313041 /nfs/dbraw/zinc/31/30/41/182313041.db2.gz RLKZMMSVABUIKM-GFCCVEGCSA-N 1 0 317.458 3.169 50 30 DGEARO N#Cc1ccc(N[C@H]2CC[N@H+](Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000023075031 182346483 /nfs/dbraw/zinc/34/64/83/182346483.db2.gz SONUUTWJYAOJOR-INIZCTEOSA-N 1 0 322.368 3.153 50 30 DGEARO C=CCC(O)(CC=C)C[NH2+]Cc1c[nH]nc1-c1ccc(F)cc1 ZINC000055098941 183964249 /nfs/dbraw/zinc/96/42/49/183964249.db2.gz RXEJLBDKPHLTGY-UHFFFAOYSA-N 1 0 315.392 3.189 50 30 DGEARO Cc1nccn1-c1ccc(C[NH2+]Cc2cccc(C#N)c2)cc1F ZINC000058114079 184076186 /nfs/dbraw/zinc/07/61/86/184076186.db2.gz QOOQNPPGWSBLMO-UHFFFAOYSA-N 1 0 320.371 3.481 50 30 DGEARO N#Cc1ccc(NC2CC[NH+](Cc3ccccn3)CC2)c(F)c1 ZINC000069517802 184521782 /nfs/dbraw/zinc/52/17/82/184521782.db2.gz ILVZSUCRMLVYLX-UHFFFAOYSA-N 1 0 310.376 3.169 50 30 DGEARO CCCC[C@H](ON=C(C)C)C(=O)N1CCC([NH+]2CCCC2)CC1 ZINC000095468842 257272075 /nfs/dbraw/zinc/27/20/75/257272075.db2.gz LRKOPKCRTRRWSL-KRWDZBQOSA-N 1 0 323.481 3.044 50 30 DGEARO Cc1cccc(N2CC[NH+](Cc3cccc(C#N)c3)CC2)c1C ZINC000057289940 134781488 /nfs/dbraw/zinc/78/14/88/134781488.db2.gz VPEQVXJNLCEPEW-UHFFFAOYSA-N 1 0 305.425 3.497 50 30 DGEARO C[C@H]1CC(C)(C)C[C@H]1[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000252483476 401095135 /nfs/dbraw/zinc/09/51/35/401095135.db2.gz FCFBLBROTPVUBS-WMLDXEAASA-N 1 0 312.461 3.336 50 30 DGEARO N#Cc1cccc(NC(=O)N2CCC[C@H]2C[NH+]2CCCCC2)c1 ZINC000069221121 431172044 /nfs/dbraw/zinc/17/20/44/431172044.db2.gz PDPHBYWLPCRGLW-KRWDZBQOSA-N 1 0 312.417 3.040 50 30 DGEARO C[C@@]1([N+](=O)Cc2ccc(Br)cc2)CCCCC1=O ZINC000001818265 431238198 /nfs/dbraw/zinc/23/81/98/431238198.db2.gz GJGBNIYRWJKXID-KWZJRMENSA-N 1 0 310.191 3.280 50 30 DGEARO Cc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000001955980 431242241 /nfs/dbraw/zinc/24/22/41/431242241.db2.gz WPQHWKGFQCQWRA-UHFFFAOYSA-N 1 0 307.329 3.227 50 30 DGEARO Cc1ccc[n+]([C@@H](C)C(=O)c2ccc(Br)cc2)c1 ZINC000003131050 431283225 /nfs/dbraw/zinc/28/32/25/431283225.db2.gz IDWWVBLQRGUFNY-LBPRGKRZSA-N 1 0 305.195 3.489 50 30 DGEARO Cc1c(C[N@@H+]2CCC[C@H](C(=O)c3ccccc3)C2)cc(C#N)n1C ZINC000072457043 431335682 /nfs/dbraw/zinc/33/56/82/431335682.db2.gz FYBSOIBWPCMKPG-KRWDZBQOSA-N 1 0 321.424 3.300 50 30 DGEARO O=C(C#Cc1ccccc1)N[C@@H]1CCC[N@@H+](C2CCCCCC2)C1 ZINC000012703044 431522294 /nfs/dbraw/zinc/52/22/94/431522294.db2.gz ZDHJDQOEQNKTAR-LJQANCHMSA-N 1 0 324.468 3.342 50 30 DGEARO C=C(C)CN(C)C(=O)C1([NH+]2CCCCC2)Cc2ccccc2C1 ZINC000012718733 431525932 /nfs/dbraw/zinc/52/59/32/431525932.db2.gz USUVMIQMYUUAHR-UHFFFAOYSA-N 1 0 312.457 3.044 50 30 DGEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCc1ccc(Cl)cc1 ZINC000012194083 431495942 /nfs/dbraw/zinc/49/59/42/431495942.db2.gz BBBXFNJELCUCRL-MRXNPFEDSA-N 1 0 306.837 3.039 50 30 DGEARO C=CCC(O)(CC=C)C[NH2+][C@@H](C)CCc1ccc(OC)cc1 ZINC000032537375 431781752 /nfs/dbraw/zinc/78/17/52/431781752.db2.gz UBUDEBUBTLCOTP-INIZCTEOSA-N 1 0 303.446 3.489 50 30 DGEARO CC[C@H](c1ccc(F)cc1)[N@H+](C)CCCc1[nH]nc(N)c1C#N ZINC000089943776 431887537 /nfs/dbraw/zinc/88/75/37/431887537.db2.gz BULKZKHSNBFMJY-MRXNPFEDSA-N 1 0 315.396 3.018 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2ccc(N3CCSCC3)cc2)c1 ZINC000048745550 431931357 /nfs/dbraw/zinc/93/13/57/431931357.db2.gz FFATZZDEBXRFAM-UHFFFAOYSA-N 1 0 323.465 3.401 50 30 DGEARO CC[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H](C)c1ccc(F)cc1 ZINC000053088139 431960839 /nfs/dbraw/zinc/96/08/39/431960839.db2.gz IICWJOFODBBTAH-UGSOOPFHSA-N 1 0 317.408 3.017 50 30 DGEARO Cc1cc(C)c(C#N)c(NC[C@H](C)[N@@H+]2CCc3ccccc3C2)n1 ZINC000097205241 431965069 /nfs/dbraw/zinc/96/50/69/431965069.db2.gz VTLYMFGPXVBYFK-INIZCTEOSA-N 1 0 320.440 3.429 50 30 DGEARO CCCOc1ccc(C(=O)ON=C2C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000252628853 432384384 /nfs/dbraw/zinc/38/43/84/432384384.db2.gz SZLKYLKGKTXXLR-ZIAGYGMSSA-N 1 0 318.417 3.348 50 30 DGEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@@H]3C[C@H]12 ZINC000253488017 432399514 /nfs/dbraw/zinc/39/95/14/432399514.db2.gz VMSHHLDIVCLEKR-WAXPSYRMSA-N 1 0 303.446 3.396 50 30 DGEARO CCN(CC)C(=O)C1CC[NH+]([C@@H](C)c2cccc(C#N)c2)CC1 ZINC000225457302 432691429 /nfs/dbraw/zinc/69/14/29/432691429.db2.gz TUSXBPQWUPVLKP-HNNXBMFYSA-N 1 0 313.445 3.200 50 30 DGEARO CCCCCCCC(=O)N1CCC[C@@H]([NH+]2CCOCC2)CC1 ZINC000521394140 333081645 /nfs/dbraw/zinc/08/16/45/333081645.db2.gz UTEQDIQXTKWWEC-QGZVFWFLSA-N 1 0 310.482 3.060 50 30 DGEARO CCCCCCCC(=O)N1CCC[C@H]([NH+]2CCOCC2)CC1 ZINC000521394139 333081706 /nfs/dbraw/zinc/08/17/06/333081706.db2.gz UTEQDIQXTKWWEC-KRWDZBQOSA-N 1 0 310.482 3.060 50 30 DGEARO C#CCN(CC=C)C(=O)c1ccc([C@H](C)[NH+]2CCCCC2)o1 ZINC000055358022 518257824 /nfs/dbraw/zinc/25/78/24/518257824.db2.gz AGLLMKCGLLYZNP-HNNXBMFYSA-N 1 0 300.402 3.088 50 30 DGEARO C=CC[NH+]1CCC(NC(=O)N(C)[C@H](C)c2ccccc2F)CC1 ZINC000072270226 518860202 /nfs/dbraw/zinc/86/02/02/518860202.db2.gz NLUVWPRICOFVIG-CQSZACIVSA-N 1 0 319.424 3.179 50 30 DGEARO CCCOc1ccc(C(=O)ON=C2[C@@H](C)C[NH+](C)C[C@@H]2C)cc1 ZINC000004948639 520337590 /nfs/dbraw/zinc/33/75/90/520337590.db2.gz NWXCDLDVVVRHIC-KBPBESRZSA-N 1 0 318.417 3.206 50 30 DGEARO Cc1ccc[n+](CC(=O)OCC23CC4CC(CC(C4)C2)C3)c1 ZINC000004714713 524103440 /nfs/dbraw/zinc/10/34/40/524103440.db2.gz COEZZCKLPWDUKF-UHFFFAOYSA-N 1 0 300.422 3.042 50 30 DGEARO N#Cc1cccc(-c2ccc(C(=O)N3CCC[C@H]([NH3+])CC3)cc2)c1 ZINC000426436574 534799417 /nfs/dbraw/zinc/79/94/17/534799417.db2.gz OQJZFFYPMJECQE-IBGZPJMESA-N 1 0 319.408 3.179 50 30 DGEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccccc1 ZINC000003145565 527195368 /nfs/dbraw/zinc/19/53/68/527195368.db2.gz HBLUQHWLMPSCQD-UHFFFAOYSA-N 1 0 302.353 3.088 50 30 DGEARO COc1cccc(N2CCC([N@@H+]3CCC[C@@](C)(C#N)C3)CC2)c1 ZINC000670459780 547756934 /nfs/dbraw/zinc/75/69/34/547756934.db2.gz MQPCFIKCZOXTPF-IBGZPJMESA-N 1 0 313.445 3.290 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000002020519 627102599 /nfs/dbraw/zinc/10/25/99/627102599.db2.gz LOUPRKONTZGTKE-BBNYVJOESA-N 1 0 324.424 3.173 50 30 biogenic,world DGEARO C/[NH+]=C(/c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000006584377 627566162 /nfs/dbraw/zinc/56/61/62/627566162.db2.gz SUZRQNSFZVNBOF-PBLJXFDZSA-N 1 0 319.452 3.394 50 30 DGEARO C[NH+](C)CCn1ccnc1-c1ccc(-c2ccccc2C#N)o1 ZINC000067691794 190713802 /nfs/dbraw/zinc/71/38/02/190713802.db2.gz FIQGAUVWPNVVKZ-UHFFFAOYSA-N 1 0 306.369 3.243 50 30 DGEARO Cc1ccc(C#N)c(N2CCC[C@H]([N@H+](C)Cc3ccccc3)C2)n1 ZINC000072141949 191050095 /nfs/dbraw/zinc/05/00/95/191050095.db2.gz NLHQDYAMRNRWDB-IBGZPJMESA-N 1 0 320.440 3.363 50 30 DGEARO C[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1Nc1cccc(F)c1C#N ZINC000106930618 432025431 /nfs/dbraw/zinc/02/54/31/432025431.db2.gz MWTRZQPDQLFVPO-KBXCAEBGSA-N 1 0 324.403 3.415 50 30 DGEARO N#C[C@@H]1CC[C@@H]([NH+]2CCC(CN3CCc4ccccc43)CC2)C1 ZINC000225677800 186288814 /nfs/dbraw/zinc/28/88/14/186288814.db2.gz QWVWECKROXZVOQ-IEBWSBKVSA-N 1 0 309.457 3.453 50 30 DGEARO C[NH+]1CCC(=NOC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000000171158 180713888 /nfs/dbraw/zinc/71/38/88/180713888.db2.gz WWRWCZMUUSODGC-UHFFFAOYSA-N 1 0 315.295 3.336 50 30 DGEARO COc1cc(Oc2cccc(C#N)n2)ccc1C[NH+]1CCCC1 ZINC000067692067 432036399 /nfs/dbraw/zinc/03/63/99/432036399.db2.gz MKBJYFBUHPDDKY-UHFFFAOYSA-N 1 0 309.369 3.350 50 30 DGEARO C=CCOc1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000004842224 181161012 /nfs/dbraw/zinc/16/10/12/181161012.db2.gz FVAITFJSGXDFBI-UHFFFAOYSA-N 1 0 316.445 3.290 50 30 DGEARO Cc1ccc[n+](/C=C/C(=O)c2ccc(Br)cc2)c1 ZINC000005218556 181218583 /nfs/dbraw/zinc/21/85/83/181218583.db2.gz BQODLDNWGMIWKT-CSKARUKUSA-N 1 0 303.179 3.399 50 30 DGEARO CCCC[N@H+](C[C@H](O)COc1ccc(C#N)cc1)[C@@H](C)CC ZINC000006111138 181313497 /nfs/dbraw/zinc/31/34/97/181313497.db2.gz DFLIOLBUTSRIFA-RDJZCZTQSA-N 1 0 304.434 3.199 50 30 DGEARO CC[N+](C)(CC)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000006542347 181352907 /nfs/dbraw/zinc/35/29/07/181352907.db2.gz XIMGWOPMLCTLIR-UHFFFAOYSA-N 1 0 308.445 3.412 50 30 DGEARO C=CCOc1ccc(C[NH2+]C[C@H](O)c2ccccc2)cc1OC ZINC000019872182 182159377 /nfs/dbraw/zinc/15/93/77/182159377.db2.gz GRYYLOLBMBYLBN-KRWDZBQOSA-N 1 0 313.397 3.083 50 30 DGEARO C=CCc1cc(C)c(OCCC[NH+]2CCN(C)CC2)c(C)c1 ZINC000020652656 182241863 /nfs/dbraw/zinc/24/18/63/182241863.db2.gz NXULWLODKXVHOU-UHFFFAOYSA-N 1 0 302.462 3.048 50 30 DGEARO C[NH+](C)C1(CNC(=O)c2cccc(CC#N)c2)CCCCCC1 ZINC000042397088 183263683 /nfs/dbraw/zinc/26/36/83/183263683.db2.gz HYECLZIHMRWYPY-UHFFFAOYSA-N 1 0 313.445 3.137 50 30 DGEARO N#Cc1ccc(C[NH2+]CC2(c3ccccc3)CCOCC2)cc1 ZINC000065474154 184351261 /nfs/dbraw/zinc/35/12/61/184351261.db2.gz SHWNFZDGVNKRSH-UHFFFAOYSA-N 1 0 306.409 3.396 50 30 DGEARO Cn1c(Cl)cnc1/C=C/C(=O)c1cccc(C[NH+](C)C)c1 ZINC000585136262 400127396 /nfs/dbraw/zinc/12/73/96/400127396.db2.gz YJKMVJFHHAFDKW-BQYQJAHWSA-N 1 0 303.793 3.031 50 30 DGEARO N#Cc1ccc(C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000585141941 400129128 /nfs/dbraw/zinc/12/91/28/400129128.db2.gz JKSZASXQZNOKKF-UHFFFAOYSA-N 1 0 322.368 3.241 50 30 DGEARO CC[C@@H](C)c1ccc(NC(=[NH2+])NCCCc2cnn(C)c2)cc1 ZINC000072272571 400376859 /nfs/dbraw/zinc/37/68/59/400376859.db2.gz DYTNYQQJBCYVNE-CQSZACIVSA-N 1 0 313.449 3.293 50 30 DGEARO CC[NH+](CC)CC[C@](C#N)(C(=O)c1ccccn1)c1ccccc1 ZINC000075286772 400570291 /nfs/dbraw/zinc/57/02/91/400570291.db2.gz ANDOJLMJTCPPBZ-HXUWFJFHSA-N 1 0 321.424 3.458 50 30 DGEARO C[C@@H]1CC(C)(C)C[C@H]1[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000252483475 401094586 /nfs/dbraw/zinc/09/45/86/401094586.db2.gz FCFBLBROTPVUBS-RHSMWYFYSA-N 1 0 312.461 3.336 50 30 DGEARO N#Cc1ccc(C[NH2+]Cc2cc(Cl)c3c(c2)OCCO3)cc1 ZINC000069566317 431197685 /nfs/dbraw/zinc/19/76/85/431197685.db2.gz GCLKDXWOHVSGGG-UHFFFAOYSA-N 1 0 314.772 3.273 50 30 DGEARO O=C(C[n+]1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000001665231 431236581 /nfs/dbraw/zinc/23/65/81/431236581.db2.gz UJOYADRUALBLBA-UHFFFAOYSA-N 1 0 311.586 3.273 50 30 DGEARO N#CCc1ccc(NC(=O)C[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)cc1 ZINC000007919898 431370662 /nfs/dbraw/zinc/37/06/62/431370662.db2.gz AOUINLGHNFSYKA-DLBZAZTESA-N 1 0 311.429 3.203 50 30 DGEARO C=CCSc1nnc([C@@H]2CCC[N@@H+](C/C(C)=C/C)C2)n1C ZINC000014953599 431597233 /nfs/dbraw/zinc/59/72/33/431597233.db2.gz QZUPVGZLKYVCCA-YGLIYXGISA-N 1 0 306.479 3.239 50 30 DGEARO CC(C)Cc1nc(C#N)c(NC[C@H](c2ccco2)[NH+](C)C)o1 ZINC000027664464 431693084 /nfs/dbraw/zinc/69/30/84/431693084.db2.gz HHIIDELHROYNGI-CYBMUJFWSA-N 1 0 302.378 3.053 50 30 DGEARO CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccccc2)[NH+](C)C)o1 ZINC000027990781 431700213 /nfs/dbraw/zinc/70/02/13/431700213.db2.gz VEJGLVIOTABZET-INIZCTEOSA-N 1 0 312.417 3.460 50 30 DGEARO Cc1nc(C#N)c(NC[C@H](c2ccccc2)[NH+]2CCCCC2)o1 ZINC000028251155 431703587 /nfs/dbraw/zinc/70/35/87/431703587.db2.gz MPLDIBRDJSHTCI-QGZVFWFLSA-N 1 0 310.401 3.494 50 30 DGEARO C[N@H+](CC(=O)Nc1cccc(C#N)c1)[C@@H]1CCc2ccccc21 ZINC000029482712 431725358 /nfs/dbraw/zinc/72/53/58/431725358.db2.gz UHQFARDEUURQOO-GOSISDBHSA-N 1 0 305.381 3.116 50 30 DGEARO C[NH+](C)CCN(CCOc1ccc(C#N)cc1)c1ccccc1 ZINC000089314278 431863353 /nfs/dbraw/zinc/86/33/53/431863353.db2.gz FBBCICMGQWAOLZ-UHFFFAOYSA-N 1 0 309.413 3.005 50 30 DGEARO C=CCn1cc(C[NH+]2CCC(c3cccc(O)c3)CC2)c(C)n1 ZINC000055280827 431978991 /nfs/dbraw/zinc/97/89/91/431978991.db2.gz CSOUHWZEPFXXSF-UHFFFAOYSA-N 1 0 311.429 3.463 50 30 DGEARO COC(=O)/C=C/c1sc2nc(C)cc(C)c2c1/[NH+]=C/N(C)C ZINC000100917055 431982922 /nfs/dbraw/zinc/98/29/22/431982922.db2.gz RIMHJWNZVJUABC-GQJAYTKNSA-N 1 0 317.414 3.321 50 30 DGEARO C=CCc1ccccc1OCC[N@@H+](C)Cc1nc(C)ccc1O ZINC000055404897 431981435 /nfs/dbraw/zinc/98/14/35/431981435.db2.gz XLPVKEBPNCLJCZ-UHFFFAOYSA-N 1 0 312.413 3.335 50 30 DGEARO Cc1cncc(NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000183190772 432267632 /nfs/dbraw/zinc/26/76/32/432267632.db2.gz LHELKKUHYHMSFM-UHFFFAOYSA-N 1 0 306.413 3.338 50 30 DGEARO N#CC1(c2ccccc2)CCN(CC[N@@H+]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000244608549 432822016 /nfs/dbraw/zinc/82/20/16/432822016.db2.gz FEMBTLAMUMGGCF-PKOBYXMFSA-N 1 0 309.457 3.028 50 30 DGEARO C[C@@H]([NH2+][C@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1 ZINC000330440774 432910151 /nfs/dbraw/zinc/91/01/51/432910151.db2.gz PYMGMKPJOKZKDN-PBHICJAKSA-N 1 0 313.445 3.246 50 30 DGEARO C=CCN1CC[N@H+](Cc2ccc(-c3ccco3)cc2)CCC1=O ZINC000299774584 433383325 /nfs/dbraw/zinc/38/33/25/433383325.db2.gz HKPCICZIFSBMMI-UHFFFAOYSA-N 1 0 310.397 3.167 50 30 DGEARO CN(C(=O)c1cccc(-c2cccc(C#N)c2)c1)[C@@H]1CC[N@H+](C)C1 ZINC000426739610 433577616 /nfs/dbraw/zinc/57/76/16/433577616.db2.gz DMWDALRVXJEPHS-LJQANCHMSA-N 1 0 319.408 3.001 50 30 DGEARO COCCCC[NH+]1CCC(NC(=O)c2cccc(C)c2)CC1 ZINC000328590017 434289367 /nfs/dbraw/zinc/28/93/67/434289367.db2.gz VYPBGVXMAOMBKK-UHFFFAOYSA-N 1 0 304.434 3.191 50 30 DGEARO COc1ccc([C@H]2NC(=[NH2+])SC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004502344 295250594 /nfs/dbraw/zinc/25/05/94/295250594.db2.gz OAWIVOKLQFIVCK-OAHLLOKOSA-N 1 0 316.426 3.441 50 30 DGEARO C[C@@H](CC#N)NC(=O)C1([NH+](C)C)CCC(c2ccccc2)CC1 ZINC000408517953 434584662 /nfs/dbraw/zinc/58/46/62/434584662.db2.gz QKKPJKTUEMUPFK-DMKPSLHHSA-N 1 0 313.445 3.063 50 30 DGEARO Cc1cc(F)ccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)[N@H+]1C ZINC000067673132 301307316 /nfs/dbraw/zinc/30/73/16/301307316.db2.gz CFEOFGOAOLVNIP-BLLLJJGKSA-N 1 0 322.387 3.341 50 30 DGEARO N#Cc1c(N)nc2c(c1-c1ccccc1-c1ccco1)C[NH2+]CC2 ZINC000072134262 303177025 /nfs/dbraw/zinc/17/70/25/303177025.db2.gz UUVKHEAHQSDLTA-UHFFFAOYSA-N 1 0 316.364 3.108 50 30 DGEARO N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)C[NH2+]CC2 ZINC000072150491 303177334 /nfs/dbraw/zinc/17/73/34/303177334.db2.gz JBEMZEUWUSHAPG-UHFFFAOYSA-N 1 0 319.195 3.155 50 30 DGEARO C=CCOC[C@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000036096857 518996360 /nfs/dbraw/zinc/99/63/60/518996360.db2.gz JZFILVXDGURHJM-HXUWFJFHSA-N 1 0 311.425 3.252 50 30 DGEARO CC[NH+](CC)Cc1cccc(CNC(=O)C2(C#N)CCCC2)c1 ZINC000069892456 520755101 /nfs/dbraw/zinc/75/51/01/520755101.db2.gz NLMBTDPGKVJWML-UHFFFAOYSA-N 1 0 313.445 3.229 50 30 DGEARO Cc1ccc(C(=[NH2+])NOC(=O)Cc2ccc(Cl)cc2)cc1 ZINC000004685113 525942229 /nfs/dbraw/zinc/94/22/29/525942229.db2.gz TURDEZNVHZCTPG-UHFFFAOYSA-N 1 0 302.761 3.055 50 30 DGEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]Cc2cccnc2)c1=O ZINC000299761664 546434587 /nfs/dbraw/zinc/43/45/87/546434587.db2.gz YVBXWVMRFVDBJE-UHFFFAOYSA-N 1 0 319.408 3.181 50 30 DGEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CCC(=O)NC3)CC2)CC1 ZINC000670450285 547755518 /nfs/dbraw/zinc/75/55/18/547755518.db2.gz ZSAJQQWYXNBVQZ-QGZVFWFLSA-N 1 0 302.462 3.281 50 30 DGEARO C/[NH+]=C(\c1ccccc1)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000102890283 625570501 /nfs/dbraw/zinc/57/05/01/625570501.db2.gz SUZRQNSFZVNBOF-YDICPTGQSA-N 1 0 319.452 3.394 50 30 DGEARO Cc1c(CNC(=[NH2+])NCc2ccco2)oc2ccc(F)cc12 ZINC000095939051 658680157 /nfs/dbraw/zinc/68/01/57/658680157.db2.gz IOIVMVABTAIOSV-UHFFFAOYSA-N 1 0 301.321 3.078 50 30 DGEARO COC[C@@H](C)NC(=[NH2+])SCc1ccc(Cl)c2cccnc12 ZINC000055062108 658911407 /nfs/dbraw/zinc/91/14/07/658911407.db2.gz QOUAMUQFIMOEJR-SNVBAGLBSA-N 1 0 323.849 3.471 50 30 DGEARO CC[C@H]([NH2+]Cc1cc(C#CCO)cs1)c1nc(C)c(C)s1 ZINC001506403460 1186223375 /nfs/dbraw/zinc/22/33/75/1186223375.db2.gz PAZXNASJYBVZKD-HNNXBMFYSA-N 1 0 320.483 3.406 50 30 DGEARO C=C(C)COc1ccc(NC(=O)[C@@H]2CCCCC[N@H+]2C)cc1 ZINC000820530616 1091625758 /nfs/dbraw/zinc/62/57/58/1091625758.db2.gz NCQAOWGDRZNGJA-KRWDZBQOSA-N 1 0 302.418 3.454 50 30 DGEARO C#CCCC1(CCC(=O)NCC2([NH+](C)C)CCCCCC2)N=N1 ZINC000952880109 1096785275 /nfs/dbraw/zinc/78/52/75/1096785275.db2.gz CDHOLTRFOOKIMF-UHFFFAOYSA-N 1 0 318.465 3.113 50 30 DGEARO CC(C)(C)OC(=O)NC(C)(C)C[NH2+]Cc1cc(C#N)cs1 ZINC000083475293 192370626 /nfs/dbraw/zinc/37/06/26/192370626.db2.gz AZCNZMWDGWLOIO-UHFFFAOYSA-N 1 0 309.435 3.013 50 30 DGEARO C#CCOc1ccc(C[NH2+]CCc2ccccc2)cc1OCC ZINC000002863717 180964572 /nfs/dbraw/zinc/96/45/72/180964572.db2.gz NYASVHLYSVHPIJ-UHFFFAOYSA-N 1 0 309.409 3.430 50 30 DGEARO CCCc1nc(NCCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000006719730 181376977 /nfs/dbraw/zinc/37/69/77/181376977.db2.gz RZJJBNPTAXXGKX-UHFFFAOYSA-N 1 0 300.450 3.148 50 30 DGEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2nc3ccccc3n2CC)C1 ZINC000091593486 193076241 /nfs/dbraw/zinc/07/62/41/193076241.db2.gz RNJNMOUIFSQQSL-IBGZPJMESA-N 1 0 313.445 3.207 50 30 DGEARO CC[NH+]=C(NCCCCSC)N[C@@H]1CCOc2ccccc21 ZINC000096461897 193658116 /nfs/dbraw/zinc/65/81/16/193658116.db2.gz KSTVONMCVLTJAP-OAHLLOKOSA-N 1 0 321.490 3.209 50 30 DGEARO C[N@@H+]1CCc2nc(SCc3ccccc3F)c(C#N)cc2C1 ZINC000019597399 182132726 /nfs/dbraw/zinc/13/27/26/182132726.db2.gz AYSYGINBUFHXJH-UHFFFAOYSA-N 1 0 313.401 3.373 50 30 DGEARO C[C@@H](C#N)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022795889 182334872 /nfs/dbraw/zinc/33/48/72/182334872.db2.gz JWLACSPNZBHEMG-KRWDZBQOSA-N 1 0 305.425 3.306 50 30 DGEARO COc1ccc(C[N@@H+]2CCCN(c3ccccc3C#N)CC2)cc1 ZINC000024990590 182397462 /nfs/dbraw/zinc/39/74/62/182397462.db2.gz HBLBQZKTNOGZLR-UHFFFAOYSA-N 1 0 321.424 3.279 50 30 DGEARO N#Cc1ccccc1-c1ccc(CN2[C@@H]3CC[C@H]2C[NH2+]CC3)o1 ZINC000065426769 184342831 /nfs/dbraw/zinc/34/28/31/184342831.db2.gz MJQUZXDULIHEJL-CVEARBPZSA-N 1 0 307.397 3.145 50 30 DGEARO N#Cc1ccccc1C[NH+]1CCC([C@@H](O)Cc2ccccc2)CC1 ZINC000065531897 184361918 /nfs/dbraw/zinc/36/19/18/184361918.db2.gz CMIJNTZRTJTUSP-NRFANRHFSA-N 1 0 320.436 3.374 50 30 DGEARO N#CCC[C@@H]([NH2+]C1CCC2(CC1)OCCO2)c1ccccc1 ZINC000156840831 197143893 /nfs/dbraw/zinc/14/38/93/197143893.db2.gz IPPLVJVOSIFNDT-QGZVFWFLSA-N 1 0 300.402 3.307 50 30 DGEARO COc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@H]4[NH+]=C3C2)cc1 ZINC000239402672 286360251 /nfs/dbraw/zinc/36/02/51/286360251.db2.gz QYPRBYLRUZASNE-BMGDILEWSA-N 1 0 324.424 3.381 50 30 DGEARO CN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000000070521 277022036 /nfs/dbraw/zinc/02/20/36/277022036.db2.gz LTGCEMOOHHLWIT-OUZNOSRWSA-N 1 0 314.863 3.337 50 30 DGEARO N#Cc1c2nc3ccccc3n2c(-n2ccnc2)c2c1CCCC2 ZINC000000083769 431122558 /nfs/dbraw/zinc/12/25/58/431122558.db2.gz PILVSMGIETVYJK-UHFFFAOYSA-N 1 0 313.364 3.424 50 30 DGEARO N#CC1(NCCc2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000000171189 431138750 /nfs/dbraw/zinc/13/87/50/431138750.db2.gz MQUFFRANJBKKLP-UHFFFAOYSA-N 1 0 319.452 3.377 50 30 DGEARO CN(c1cccc(F)c1C#N)C1CC[NH+](Cc2ccncc2)CC1 ZINC000069518581 431196993 /nfs/dbraw/zinc/19/69/93/431196993.db2.gz FRUDGBPZSWDXFQ-UHFFFAOYSA-N 1 0 324.403 3.193 50 30 DGEARO CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1 ZINC000001542002 431230098 /nfs/dbraw/zinc/23/00/98/431230098.db2.gz KKGQTZUTZRNORY-UHFFFAOYSA-N 1 0 307.478 3.204 50 30 biogenic,fda DGEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccco1 ZINC000002260885 431249071 /nfs/dbraw/zinc/24/90/71/431249071.db2.gz UKKRSPJWILADCX-YUSFRKCESA-N 1 0 312.460 3.447 50 30 DGEARO Cc1cc[n+]([C@H](C)C(=O)c2ccc(Br)cc2)cc1 ZINC000003131058 431285407 /nfs/dbraw/zinc/28/54/07/431285407.db2.gz RMMSEILYIXMBOX-GFCCVEGCSA-N 1 0 305.195 3.489 50 30 DGEARO COc1ccccc1N1CC[C@@H](C[NH2+]Cc2cccc(C#N)c2)C1 ZINC000071851724 431298130 /nfs/dbraw/zinc/29/81/30/431298130.db2.gz HAQXBMJGVBDODM-SFHVURJKSA-N 1 0 321.424 3.183 50 30 DGEARO N#Cc1ccc(Cl)cc1NC(=O)C[NH2+]Cc1cccs1 ZINC000002645173 431260444 /nfs/dbraw/zinc/26/04/44/431260444.db2.gz PMPHPLOZAMJZNA-UHFFFAOYSA-N 1 0 305.790 3.001 50 30 DGEARO CC1(C)CO[C@@H](c2ccccc2)C[N@@H+]1CCCSCC#N ZINC000074990135 431448544 /nfs/dbraw/zinc/44/85/44/431448544.db2.gz VUVWQFOASCCQFC-MRXNPFEDSA-N 1 0 304.459 3.485 50 30 DGEARO CC(C)[N@@H+](Cc1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000025305956 431651697 /nfs/dbraw/zinc/65/16/97/431651697.db2.gz RLKYYARBSAXETE-IBGZPJMESA-N 1 0 324.424 3.209 50 30 DGEARO CC[NH+](CC)[C@@H](CNc1ncc([N+](=O)[O-])cc1C#N)CC(C)C ZINC000032829340 431796227 /nfs/dbraw/zinc/79/62/27/431796227.db2.gz UPDBOAANZIRVSL-CQSZACIVSA-N 1 0 319.409 3.030 50 30 DGEARO Cc1ccc(C(=[NH2+])NOC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004538640 280750822 /nfs/dbraw/zinc/75/08/22/280750822.db2.gz BEARBXLNRSDPSM-UHFFFAOYSA-N 1 0 312.413 3.375 50 30 DGEARO C=CCn1cc(C[NH2+][C@H](Cn2ccnc2)c2ccccc2)c(C)n1 ZINC000055183434 431978550 /nfs/dbraw/zinc/97/85/50/431978550.db2.gz JLWLJQVJZXTMAB-LJQANCHMSA-N 1 0 321.428 3.105 50 30 DGEARO C=CCn1cc(C[N@H+]2CCC[C@H]2c2c(C)noc2C)c(C)n1 ZINC000055242419 431978559 /nfs/dbraw/zinc/97/85/59/431978559.db2.gz AELBTAPUUFHNNP-INIZCTEOSA-N 1 0 300.406 3.319 50 30 DGEARO Cc1cc[n+](CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000096405120 431945555 /nfs/dbraw/zinc/94/55/55/431945555.db2.gz LBVUZKDSIIYPMP-CPNJWEJPSA-N 1 0 307.417 3.163 50 30 DGEARO COc1cccc(NC(=O)CC[N@H+](C)Cc2ccc(C#N)cc2)c1 ZINC000096435715 431949067 /nfs/dbraw/zinc/94/90/67/431949067.db2.gz ACEHEHKKBINMBJ-UHFFFAOYSA-N 1 0 323.396 3.027 50 30 DGEARO CC(C)(C)[C@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)c1cccs1 ZINC000052838489 431958801 /nfs/dbraw/zinc/95/88/01/431958801.db2.gz HYCVJAXOYLFPFA-NVXWUHKLSA-N 1 0 319.474 3.233 50 30 DGEARO CC(C)(C)[C@H]([NH2+]CC(=O)NC1(C#N)CCCC1)c1cccs1 ZINC000054417307 431970466 /nfs/dbraw/zinc/97/04/66/431970466.db2.gz HTRAUTKUERGNGZ-OAHLLOKOSA-N 1 0 319.474 3.377 50 30 DGEARO CCCOc1ccc(C(=O)ON=C2C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000252628852 432384746 /nfs/dbraw/zinc/38/47/46/432384746.db2.gz SZLKYLKGKTXXLR-UONOGXRCSA-N 1 0 318.417 3.348 50 30 DGEARO CCc1ocnc1C(=O)NCC(C)(C)[N@@H+]1CCC[C@H](CC)C1 ZINC000330859853 432926282 /nfs/dbraw/zinc/92/62/82/432926282.db2.gz RNNGUPOUHYFJAC-ZDUSSCGKSA-N 1 0 307.438 3.442 50 30 DGEARO CC[N@@H+]1CCC[C@@H](CN2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000215516167 333386856 /nfs/dbraw/zinc/38/68/56/333386856.db2.gz RVFFLTPLKBWCOB-GOSISDBHSA-N 1 0 311.473 3.276 50 30 DGEARO C[N@@H+]1CCCC[C@H]1CCN1CCC(C#N)(c2ccccc2)CC1 ZINC000299773965 334257895 /nfs/dbraw/zinc/25/78/95/334257895.db2.gz HAWKMFCJENWZET-IBGZPJMESA-N 1 0 311.473 3.418 50 30 DGEARO C=CC[N@@H+](Cc1ccccc1C)Cc1ccccc1OCC(N)=O ZINC000055308766 518786135 /nfs/dbraw/zinc/78/61/35/518786135.db2.gz MBZHENGBPUYVID-UHFFFAOYSA-N 1 0 324.424 3.047 50 30 DGEARO C[C@@H](CC(C)(C)C#N)[NH2+]C[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000864088075 621735583 /nfs/dbraw/zinc/73/55/83/621735583.db2.gz XAGZZAVGODBHSB-UONOGXRCSA-N 1 0 309.454 3.161 50 30 DGEARO CC1(C)C(c2cccs2)[N+](=O)[C@]2(CCCCCC2=NO)N1O ZINC000885977604 627074713 /nfs/dbraw/zinc/07/47/13/627074713.db2.gz GZMXHZVHUJMUKG-OAHLLOKOSA-N 1 0 323.418 3.022 50 30 DGEARO OCC#Cc1csc(C[N@@H+]2CCC[C@@H](c3ccccc3)C2)c1 ZINC000828644546 1091840033 /nfs/dbraw/zinc/84/00/33/1091840033.db2.gz CEPIIACWAPFSFQ-GOSISDBHSA-N 1 0 311.450 3.472 50 30 DGEARO CC[C@@H](CC#N)[NH2+]C[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C ZINC000585086308 1094983009 /nfs/dbraw/zinc/98/30/09/1094983009.db2.gz STDAPIFPOHXLSU-QWRGUYRKSA-N 1 0 323.359 3.114 50 30 DGEARO C[Si](C)(C)C#CCCC[NH+]1CCC(OC[C@@H]2CCOC2)CC1 ZINC000585116936 1095009463 /nfs/dbraw/zinc/00/94/63/1095009463.db2.gz MTIDYDSMFNABJZ-QGZVFWFLSA-N 1 0 323.553 3.165 50 30 DGEARO CC[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)[C@H](C)c1ccc(F)cc1 ZINC000106112295 432020827 /nfs/dbraw/zinc/02/08/27/432020827.db2.gz IICWJOFODBBTAH-FZKQIMNGSA-N 1 0 317.408 3.017 50 30 DGEARO C[N@H+](Cc1ccccc1)[C@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000072144003 191051933 /nfs/dbraw/zinc/05/19/33/191051933.db2.gz WYDRHCGDCPPXAB-SFHVURJKSA-N 1 0 306.413 3.054 50 30 DGEARO 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C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccs1 ZINC000004802304 431304555 /nfs/dbraw/zinc/30/45/55/431304555.db2.gz DENNSFYXNIEZBU-PDICVPPASA-N 1 0 312.485 3.302 50 30 DGEARO COCCC[NH+]1CCC(Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000071894385 431309338 /nfs/dbraw/zinc/30/93/38/431309338.db2.gz TXMGJSBKVOKSBH-UHFFFAOYSA-N 1 0 307.825 3.124 50 30 DGEARO COc1cccc(C(=O)C[n+]2ccc(-c3ccc(C)cc3)nc2)c1 ZINC000005683892 431312391 /nfs/dbraw/zinc/31/23/91/431312391.db2.gz LCLRUXKTTFQDSZ-UHFFFAOYSA-N 1 0 319.384 3.236 50 30 DGEARO COc1ccccc1-c1cc[n+](CC(=O)c2ccc(C)cc2)cn1 ZINC000005682491 431313088 /nfs/dbraw/zinc/31/30/88/431313088.db2.gz KLEABOBTCASKHV-UHFFFAOYSA-N 1 0 319.384 3.236 50 30 DGEARO Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1C ZINC000002854272 431273348 /nfs/dbraw/zinc/27/33/48/431273348.db2.gz AYRUVEWBEHBRPO-UHFFFAOYSA-N 1 0 305.195 3.236 50 30 DGEARO C[C@H]1C[N@H+](Cc2ccccn2)CC[C@@H]1Nc1cccc(F)c1C#N ZINC000075140117 431456902 /nfs/dbraw/zinc/45/69/02/431456902.db2.gz MWTRZQPDQLFVPO-KSSFIOAISA-N 1 0 324.403 3.415 50 30 DGEARO N#Cc1ccc(COCC2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000075156600 431457532 /nfs/dbraw/zinc/45/75/32/431457532.db2.gz SMAWOAVANVJIDD-UHFFFAOYSA-N 1 0 321.424 3.382 50 30 DGEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCc1cccc(Cl)c1 ZINC000012245715 431498832 /nfs/dbraw/zinc/49/88/32/431498832.db2.gz PFTIBUZHAPIPKQ-MRXNPFEDSA-N 1 0 306.837 3.039 50 30 DGEARO COc1ccccc1[C@@H](CNc1ccc(C#N)cn1)[NH+]1CCCC1 ZINC000013016517 431544693 /nfs/dbraw/zinc/54/46/93/431544693.db2.gz IEICTUXNBPYSFY-QGZVFWFLSA-N 1 0 322.412 3.211 50 30 DGEARO C=CCNC(=O)CC[N@@H+]1Cc2ccccc2O[C@H](CCCC)C1 ZINC000014889154 431596855 /nfs/dbraw/zinc/59/68/55/431596855.db2.gz GRGPARSGEAZDLL-QGZVFWFLSA-N 1 0 316.445 3.132 50 30 DGEARO C[N@H+](CC(=O)Nc1ccc(C#N)cc1)[C@@H]1CCc2ccccc21 ZINC000029483275 431724228 /nfs/dbraw/zinc/72/42/28/431724228.db2.gz ASPZUNVGZIQDTH-GOSISDBHSA-N 1 0 305.381 3.116 50 30 DGEARO COc1ccc(C[NH2+]Cc2cccc(C#N)c2)cc1OC(F)F ZINC000030633228 431740955 /nfs/dbraw/zinc/74/09/55/431740955.db2.gz 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CCOC(=O)/C(=C/C=C(\c1ccccc1)[NH+](CC)CC)C(C)=O ZINC000022339755 655672303 /nfs/dbraw/zinc/67/23/03/655672303.db2.gz ISXHJBDYXPCBSS-HBKJEHTGSA-N 1 0 315.413 3.448 50 30 DGEARO N#Cc1ccccc1C[NH+]1CCC(Cc2ccc(=O)[nH]c2)CC1 ZINC001772707263 1176674389 /nfs/dbraw/zinc/67/43/89/1176674389.db2.gz ULTDTZJWLICYIL-UHFFFAOYSA-N 1 0 307.397 3.114 50 30 DGEARO CC[C@@H]([NH2+]Cc1cc(C#CCO)cs1)c1nc(C)c(C)s1 ZINC001506403468 1186222950 /nfs/dbraw/zinc/22/29/50/1186222950.db2.gz PAZXNASJYBVZKD-OAHLLOKOSA-N 1 0 320.483 3.406 50 30 DGEARO Cn1cc(C#N)cc1C(=O)Nc1ccccc1C[NH+]1CCCCC1 ZINC000826798865 1091758111 /nfs/dbraw/zinc/75/81/11/1091758111.db2.gz LWTBCIWPEYQQPO-UHFFFAOYSA-N 1 0 322.412 3.135 50 30 DGEARO N#Cc1cccc(CN(c2ccccn2)[C@H]2CC[C@H]([NH3+])CC2)c1 ZINC000585116635 1095009824 /nfs/dbraw/zinc/00/98/24/1095009824.db2.gz CZAZXYOVWNNDKL-IYARVYRRSA-N 1 0 306.413 3.230 50 30 DGEARO C=CCOc1cc(C(=O)NCC[NH+](CC)CC)cc2occc21 ZINC000072240265 191084016 /nfs/dbraw/zinc/08/40/16/191084016.db2.gz QINNCEPWEPJNMO-UHFFFAOYSA-N 1 0 316.401 3.069 50 30 DGEARO O=C(C[n+]1ccccc1)c1ccc(Cl)c(Br)c1 ZINC000004531854 181120222 /nfs/dbraw/zinc/12/02/22/181120222.db2.gz ULHULQFFXRVPCW-UHFFFAOYSA-N 1 0 311.586 3.273 50 30 DGEARO CC(C)c1cc(-c2ccccc2OCC[NH+](C)C)c(C#N)c(N)n1 ZINC000067955739 432047703 /nfs/dbraw/zinc/04/77/03/432047703.db2.gz HVJVMRSZAOYDRQ-UHFFFAOYSA-N 1 0 324.428 3.266 50 30 DGEARO COc1ccccc1N1CC[C@@H](C[NH2+]Cc2ccc(C#N)cc2)C1 ZINC000058213866 184089223 /nfs/dbraw/zinc/08/92/23/184089223.db2.gz PAKIMCLHVLPWFY-SFHVURJKSA-N 1 0 321.424 3.183 50 30 DGEARO N#Cc1cccnc1NCC1CC[NH+](Cc2ccccc2)CC1 ZINC000058441760 184119016 /nfs/dbraw/zinc/11/90/16/184119016.db2.gz SVBBWPKUQMSRAT-UHFFFAOYSA-N 1 0 306.413 3.277 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1cnc2ccc(OC)cc2c1 ZINC000252628746 257106359 /nfs/dbraw/zinc/10/63/59/257106359.db2.gz SWUJZPBOVFEUQT-RYMBOPBQSA-N 1 0 324.424 3.173 50 30 DGEARO COc1cccc(N2CCC([NH2+]Cc3cccc(C#N)c3)CC2)c1 ZINC000071841242 184865220 /nfs/dbraw/zinc/86/52/20/184865220.db2.gz UNSNRBZLPWJHLA-UHFFFAOYSA-N 1 0 321.424 3.325 50 30 DGEARO CC[C@H](CC#N)[NH2+][C@@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1 ZINC000400978787 400290580 /nfs/dbraw/zinc/29/05/80/400290580.db2.gz UBXHFGUEEUGSNN-KLHDSHLOSA-N 1 0 321.465 3.304 50 30 DGEARO CC[C@H](CC#N)[NH2+][C@@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1 ZINC000400978786 400290603 /nfs/dbraw/zinc/29/06/03/400290603.db2.gz UBXHFGUEEUGSNN-CAOSSQGBSA-N 1 0 321.465 3.304 50 30 DGEARO N#Cc1cccc(NC(=O)C[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000072306845 400381553 /nfs/dbraw/zinc/38/15/53/400381553.db2.gz JKGQNFKAVJDCBU-SFHVURJKSA-N 1 0 319.408 3.409 50 30 DGEARO CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]([NH2+]Cc2ccc(C#N)o2)C1 ZINC000131368561 400549400 /nfs/dbraw/zinc/54/94/00/400549400.db2.gz ZSJPYICUGGCOQJ-QWHCGFSZSA-N 1 0 319.405 3.077 50 30 DGEARO CC[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(SC)cc3)c2C1 ZINC000071752121 276236518 /nfs/dbraw/zinc/23/65/18/276236518.db2.gz XAYPUOKDHIGCRN-UHFFFAOYSA-N 1 0 324.453 3.302 50 30 DGEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+](C)C ZINC000000083734 431121953 /nfs/dbraw/zinc/12/19/53/431121953.db2.gz SSUCICNGYRUZSE-UHFFFAOYSA-N 1 0 321.428 3.204 50 30 DGEARO O[C@@](C#CC[NH+]1CCCCCC1)(c1ccccc1)c1cccnc1 ZINC000000355776 431169985 /nfs/dbraw/zinc/16/99/85/431169985.db2.gz CTPWWYHGDGXRIC-NRFANRHFSA-N 1 0 320.436 3.197 50 30 DGEARO OC(CC#CC[NH+]1CCCC1)(c1ccccc1)c1ccccc1 ZINC000001747511 431237897 /nfs/dbraw/zinc/23/78/97/431237897.db2.gz MMXLGUVWSIZHSL-UHFFFAOYSA-N 1 0 305.421 3.412 50 30 DGEARO O=C(C=[N+]1CCn2cccc2C1c1ccccc1)c1ccccc1 ZINC000002171836 431245707 /nfs/dbraw/zinc/24/57/07/431245707.db2.gz PZYYAGNMFFIMIK-UHFFFAOYSA-N 1 0 315.396 3.235 50 30 DGEARO CC[NH+](CC)CCCNc1oc(-c2ccc(F)cc2)nc1C#N ZINC000002363455 431252992 /nfs/dbraw/zinc/25/29/92/431252992.db2.gz PQIOAMQDZONWIC-UHFFFAOYSA-N 1 0 316.380 3.496 50 30 DGEARO C[C@@H](c1cccnc1)[N@@H+]1CCCN(c2ccc(C#N)cc2)CC1 ZINC000071819444 431293668 /nfs/dbraw/zinc/29/36/68/431293668.db2.gz NJEULTSOXGOMLD-INIZCTEOSA-N 1 0 306.413 3.227 50 30 DGEARO N#Cc1nc(-c2cccs2)oc1NCC[NH+]1CCCCC1 ZINC000008917325 431417247 /nfs/dbraw/zinc/41/72/47/431417247.db2.gz RGLGDWHBGXJADG-UHFFFAOYSA-N 1 0 302.403 3.173 50 30 DGEARO CC(C)[NH+](CC#CCNC(=O)Cc1ccccc1Cl)C(C)C ZINC000075164493 431461365 /nfs/dbraw/zinc/46/13/65/431461365.db2.gz MVWMAUWVKIBEES-UHFFFAOYSA-N 1 0 320.864 3.121 50 30 DGEARO CCC1CCC([NH2+]CCCCCc2[nH]nc(N)c2C#N)CC1 ZINC000009378185 431433632 /nfs/dbraw/zinc/43/36/32/431433632.db2.gz AABYHVYSCZDUDF-UHFFFAOYSA-N 1 0 303.454 3.135 50 30 DGEARO CCCCc1nc(NCC[NH3+])c(C#N)c2c1CSC(C)(C)C2 ZINC000022862688 431636175 /nfs/dbraw/zinc/63/61/75/431636175.db2.gz KWRVXQSMJWOJQK-UHFFFAOYSA-N 1 0 318.490 3.234 50 30 DGEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H](C)c2ccc(C)s2)CC1 ZINC000089656299 431873709 /nfs/dbraw/zinc/87/37/09/431873709.db2.gz HMJVNVZFLRRALT-AWEZNQCLSA-N 1 0 321.490 3.457 50 30 DGEARO CC(C)C1CCC([NH+]2CCN(C[C@@H](C#N)CCC#N)CC2)CC1 ZINC000084680590 431832577 /nfs/dbraw/zinc/83/25/77/431832577.db2.gz RIEJENHNVMUYKK-LMDPOFIKSA-N 1 0 316.493 3.262 50 30 DGEARO N#Cc1ccc(OC2CCC([NH2+][C@H]3CCCSC3)CC2)nc1 ZINC000097370874 431967579 /nfs/dbraw/zinc/96/75/79/431967579.db2.gz BTJPPBLTJCEAMV-PCKAHOCUSA-N 1 0 317.458 3.128 50 30 DGEARO C=CCN1CC[N@H+](Cc2cccc(-c3ccco3)c2)CCC1=O ZINC000299803125 433389742 /nfs/dbraw/zinc/38/97/42/433389742.db2.gz XMRSNWZJSHVBNV-UHFFFAOYSA-N 1 0 310.397 3.167 50 30 DGEARO C[NH+](C)[C@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1 ZINC000426726732 433575277 /nfs/dbraw/zinc/57/52/77/433575277.db2.gz HZCHOKWUTYQRCW-SFHVURJKSA-N 1 0 319.408 3.001 50 30 DGEARO CC[C@@H](CC#N)[NH2+]CC(C)(C)C(=O)NCc1ccccc1Cl ZINC000583651864 435244601 /nfs/dbraw/zinc/24/46/01/435244601.db2.gz UYAMOFVETPTBHY-AWEZNQCLSA-N 1 0 321.852 3.264 50 30 DGEARO Cc1cc2c(cc1C)NC1(CC[NH2+]CC1)C(=NC(C)(C)C)N2 ZINC000032918780 301437754 /nfs/dbraw/zinc/43/77/54/301437754.db2.gz ZRDBXFSTCZIHPP-UHFFFAOYSA-N 1 0 300.450 3.460 50 30 DGEARO N#CCc1ccc(NC2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000097139335 332193191 /nfs/dbraw/zinc/19/31/91/332193191.db2.gz GRDPSSOXXYJQRM-UHFFFAOYSA-N 1 0 306.413 3.224 50 30 DGEARO C=C(C)CN(CC)C(=O)C1CC[NH+](C[C@@H]2CC=CCC2)CC1 ZINC000000236133 518591203 /nfs/dbraw/zinc/59/12/03/518591203.db2.gz IMZCAJQNKJICOQ-QGZVFWFLSA-N 1 0 304.478 3.479 50 30 DGEARO C=CCN(c1cc(C2CC[NH2+]CC2)nc(C)n1)C1CCCC1 ZINC000067459721 518803672 /nfs/dbraw/zinc/80/36/72/518803672.db2.gz VIVNKOSBGPKVMJ-UHFFFAOYSA-N 1 0 300.450 3.187 50 30 DGEARO C=CCNc1ccccc1C(=O)NCc1ccccc1C[NH+](C)C ZINC000055575938 518963279 /nfs/dbraw/zinc/96/32/79/518963279.db2.gz ANXACLJYPGAICL-UHFFFAOYSA-N 1 0 323.440 3.276 50 30 DGEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1F)[C@@H](C)CC ZINC000036104156 518989380 /nfs/dbraw/zinc/98/93/80/518989380.db2.gz UFGHOZZHJIHDMW-BBRMVZONSA-N 1 0 313.388 3.129 50 30 DGEARO C=CCOc1ccccc1OCCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000020652647 519073087 /nfs/dbraw/zinc/07/30/87/519073087.db2.gz FGIOIGOZSVBXRB-HOTGVXAUSA-N 1 0 305.418 3.130 50 30 DGEARO C=CCc1ccccc1OC[C@@H](C[NH+]1CCCCC1)OC(C)=O ZINC000004015352 519145271 /nfs/dbraw/zinc/14/52/71/519145271.db2.gz HNMXRGSFHXPKGG-GOSISDBHSA-N 1 0 317.429 3.212 50 30 DGEARO CC[C@@H](C(=O)ONC(=[NH2+])c1ccc(OC)cc1)c1ccccc1 ZINC000004845282 521885237 /nfs/dbraw/zinc/88/52/37/521885237.db2.gz IXCOKPQXOSBIOP-MRXNPFEDSA-N 1 0 312.369 3.053 50 30 DGEARO CC[C@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1ccc(C)cc1 ZINC000004685119 522890468 /nfs/dbraw/zinc/89/04/68/522890468.db2.gz IIGQIJNZWDDYTH-INIZCTEOSA-N 1 0 312.369 3.016 50 30 DGEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)cc1 ZINC000004535921 523768740 /nfs/dbraw/zinc/76/87/40/523768740.db2.gz QVAOYGKHWDLBJZ-UHFFFAOYSA-N 1 0 318.760 3.020 50 30 DGEARO OCC#Cc1csc(C[NH2+]CCCn2ccc3ccccc32)c1 ZINC000952971248 662209225 /nfs/dbraw/zinc/20/92/25/662209225.db2.gz MWLMSNBYDNNRII-UHFFFAOYSA-N 1 0 324.449 3.227 50 30 DGEARO Cc1cnccc1C[N@H+](C)Cc1ccc(C#CC(C)(C)O)cc1 ZINC001506404758 1186223272 /nfs/dbraw/zinc/22/32/72/1186223272.db2.gz IRZWPIPNMQFTIT-UHFFFAOYSA-N 1 0 308.425 3.144 50 30 DGEARO C=CCC1(CC=C)CCCC[N@@H+]1CC[C@H]1CCS(=O)(=O)C1 ZINC001704330010 1202521520 /nfs/dbraw/zinc/52/15/20/1202521520.db2.gz SSBCHPWCIHDYFZ-INIZCTEOSA-N 1 0 311.491 3.188 50 30 DGEARO CC(=O)Nc1ccc2nc(CN3CCC[C@](C)(C#N)C3)ccc2c1 ZINC000826679650 1091756268 /nfs/dbraw/zinc/75/62/68/1091756268.db2.gz IFPVOQTZGMPWAN-LJQANCHMSA-N 1 0 322.412 3.319 50 30 DGEARO OCC#Cc1csc(C[N@@H+]2CCCC[C@@H]2c2ccccn2)c1 ZINC000828644683 1091838584 /nfs/dbraw/zinc/83/85/84/1091838584.db2.gz ZKGRYDZNQICLKT-GOSISDBHSA-N 1 0 312.438 3.214 50 30 DGEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1F)c1ccc([S@@](C)=O)cc1 ZINC000095421992 185360742 /nfs/dbraw/zinc/36/07/42/185360742.db2.gz OQTVSXZPNANJPU-IPQOISQHSA-N 1 0 316.401 3.286 50 30 DGEARO CCC[N@H+](CC#Cc1ccccc1)Cc1cc(C#CCO)cs1 ZINC000063848948 432007456 /nfs/dbraw/zinc/00/74/56/432007456.db2.gz XXELICFISCDYIY-UHFFFAOYSA-N 1 0 323.461 3.356 50 30 DGEARO Cc1cccc(Cl)c1NC(=O)C[n+]1cc2ccccc2cn1 ZINC000002532626 180932662 /nfs/dbraw/zinc/93/26/62/180932662.db2.gz ZGEDUIVQRQXZAA-UHFFFAOYSA-O 1 0 312.780 3.123 50 30 DGEARO Cc1cccc(NC[C@@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)n1 ZINC000237748146 202346274 /nfs/dbraw/zinc/34/62/74/202346274.db2.gz ISORVXAKJQYEBL-SFHVURJKSA-N 1 0 306.413 3.196 50 30 DGEARO C[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000095950745 193456110 /nfs/dbraw/zinc/45/61/10/193456110.db2.gz KJCJMOQHMXRZRC-RISCZKNCSA-N 1 0 305.809 3.318 50 30 DGEARO COc1ccc(OCC#CC[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020272749 182202282 /nfs/dbraw/zinc/20/22/82/182202282.db2.gz YZESVIHIAXJFLN-UHFFFAOYSA-N 1 0 307.393 3.136 50 30 DGEARO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCCCCC1)CCC2 ZINC000040024979 183028087 /nfs/dbraw/zinc/02/80/87/183028087.db2.gz UBEXTMASNDKWLO-UHFFFAOYSA-N 1 0 317.458 3.313 50 30 DGEARO COc1ccc(NC(=O)CC[N@H+](C)Cc2cccc(C#N)c2)cc1 ZINC000055901778 184000006 /nfs/dbraw/zinc/00/00/06/184000006.db2.gz WPWGKCFGPANEOA-UHFFFAOYSA-N 1 0 323.396 3.027 50 30 DGEARO N#Cc1ccccc1C[N@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000058169678 184084047 /nfs/dbraw/zinc/08/40/47/184084047.db2.gz XWFIDFSQQVHNPY-SFHVURJKSA-N 1 0 319.408 3.409 50 30 DGEARO C=C(C)CNC(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000119094294 194972063 /nfs/dbraw/zinc/97/20/63/194972063.db2.gz BVJDXCOOFTXSFM-AYHJJNSGSA-N 1 0 313.445 3.057 50 30 DGEARO CC[NH+](CC)Cc1cccc(NC(=O)c2cnccc2C#N)c1 ZINC000341691061 253855524 /nfs/dbraw/zinc/85/55/24/253855524.db2.gz DTFITIASYGJVTE-UHFFFAOYSA-N 1 0 308.385 3.047 50 30 DGEARO C=CCc1ccc(OCCOCC[NH2+]C(C)(C)C)c(OC)c1 ZINC000005520683 257265978 /nfs/dbraw/zinc/26/59/78/257265978.db2.gz PKNBRCGGJPVAPS-UHFFFAOYSA-N 1 0 307.434 3.207 50 30 DGEARO COc1ccc(-c2ccc([C@@H]3OCC[NH2+][C@H]3C)cc2)c(C#N)c1 ZINC000600792152 400157502 /nfs/dbraw/zinc/15/75/02/400157502.db2.gz WOHOEZMSRRWQOR-ORAYPTAESA-N 1 0 308.381 3.283 50 30 DGEARO N#CCc1ccc(NC(=O)C[N@@H+]2CC[C@@H]3CCCC[C@H]3C2)cc1 ZINC000247702095 401061116 /nfs/dbraw/zinc/06/11/16/401061116.db2.gz AOUINLGHNFSYKA-IRXDYDNUSA-N 1 0 311.429 3.203 50 30 DGEARO N#Cc1ccnc(N2CC[NH+]([C@H]3CCCc4ccccc43)CC2)c1 ZINC000058014137 274929045 /nfs/dbraw/zinc/92/90/45/274929045.db2.gz FFUAHIHCDKAKJH-IBGZPJMESA-N 1 0 318.424 3.153 50 30 DGEARO CC[C@H](CC#N)[NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1C ZINC000496080865 287810879 /nfs/dbraw/zinc/81/08/79/287810879.db2.gz JOCWBQVTOLZYNH-RRFJBIMHSA-N 1 0 309.454 3.304 50 30 DGEARO C=CCN1C(=O)CS/C1=C/c1sc2ccccc2[n+]1CC ZINC000000850582 431211151 /nfs/dbraw/zinc/21/11/51/431211151.db2.gz KTEAAWYKHAYNMV-UHFFFAOYSA-N 1 0 317.459 3.269 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2ccnc(N3CCCCC3)c2)c1 ZINC000069711139 431217210 /nfs/dbraw/zinc/21/72/10/431217210.db2.gz ZXTFVRIDNFMIBS-UHFFFAOYSA-N 1 0 306.413 3.233 50 30 DGEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1 ZINC000071831070 431294614 /nfs/dbraw/zinc/29/46/14/431294614.db2.gz XOACCHYSIPRFDQ-INIZCTEOSA-N 1 0 321.424 3.246 50 30 DGEARO CC[N@H+](C)Cc1cccc(CNc2nnc(C)c(C)c2C#N)c1 ZINC000071827961 431296987 /nfs/dbraw/zinc/29/69/87/431296987.db2.gz CGNOWDWEIHUCGU-UHFFFAOYSA-N 1 0 309.417 3.029 50 30 DGEARO COc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1OC ZINC000004167332 431298016 /nfs/dbraw/zinc/29/80/16/431298016.db2.gz BBWCRHGEYHOVSR-UHFFFAOYSA-N 1 0 308.357 3.027 50 30 DGEARO C[N@H+](Cc1ccccc1)[C@H]1CCCN(c2ccc(C#N)cn2)C1 ZINC000072123992 431332950 /nfs/dbraw/zinc/33/29/50/431332950.db2.gz RBKHAXGINIJAHA-SFHVURJKSA-N 1 0 306.413 3.054 50 30 DGEARO C=CCOc1nc2ccc(C)cc2cc1C[NH2+]C[C@@H]1CCCO1 ZINC000011786032 431481187 /nfs/dbraw/zinc/48/11/87/431481187.db2.gz MDKUWNWUEHQKRJ-KRWDZBQOSA-N 1 0 312.413 3.377 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000009212424 431426693 /nfs/dbraw/zinc/42/66/93/431426693.db2.gz LOUPRKONTZGTKE-RYMBOPBQSA-N 1 0 324.424 3.173 50 30 world DGEARO O=C1Nc2ccccc2/C1=N/C1CC[NH+](Cc2ccccc2)CC1 ZINC000013467600 431557844 /nfs/dbraw/zinc/55/78/44/431557844.db2.gz QBDARKJDSJPODP-UHFFFAOYSA-N 1 0 319.408 3.092 50 30 DGEARO CC(=O)C1=C(C)[NH+]=C2Nc3ccccc3N2[C@@H]1c1ccccn1 ZINC000015108034 431604601 /nfs/dbraw/zinc/60/46/01/431604601.db2.gz LWSZYFSVZXFOQQ-QGZVFWFLSA-N 1 0 304.353 3.287 50 30 DGEARO CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccco2)[NH+](C)C)o1 ZINC000027664465 431693487 /nfs/dbraw/zinc/69/34/87/431693487.db2.gz HHIIDELHROYNGI-ZDUSSCGKSA-N 1 0 302.378 3.053 50 30 DGEARO N#Cc1cccc(C(=O)N[C@H](C[NH+]2CCCC2)c2ccccc2)c1 ZINC000029177797 431717444 /nfs/dbraw/zinc/71/74/44/431717444.db2.gz QCEOGFNPGNFXIM-LJQANCHMSA-N 1 0 319.408 3.125 50 30 DGEARO OC(C#C[C@@H]1CC2CC[NH+]1CC2)(c1ccccc1)c1ccccc1 ZINC000033882959 431816655 /nfs/dbraw/zinc/81/66/55/431816655.db2.gz OJEGFDOUTKDUCF-OAQYLSRUSA-N 1 0 317.432 3.410 50 30 DGEARO COc1cc2cccnc2c(N[C@H](C)CCC/[NH+]=C/N(C)C)c1 ZINC000095918060 431926688 /nfs/dbraw/zinc/92/66/88/431926688.db2.gz ZRGJEIQZKOYPCK-NFECSFHCSA-N 1 0 314.433 3.414 50 30 DGEARO C#CC[C@@H](C)[NH2+][C@H](C)CC(=O)N(C)Cc1cccc(Cl)c1 ZINC000095968753 431929733 /nfs/dbraw/zinc/92/97/33/431929733.db2.gz REXSWMDYSIOPDZ-ZIAGYGMSSA-N 1 0 306.837 3.078 50 30 DGEARO C=C(C)COc1ccccc1NC(=O)NC[C@H]1CCC[N@H+]1CC ZINC000096133740 431939446 /nfs/dbraw/zinc/93/94/46/431939446.db2.gz CMVKMPUAOYDOFH-OAHLLOKOSA-N 1 0 317.433 3.247 50 30 DGEARO C=C(C)CN(C)C(=O)NC[C@H]1C[C@@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000096497032 431954601 /nfs/dbraw/zinc/95/46/01/431954601.db2.gz CCYGJWAUVXVKBF-SJLPKXTDSA-N 1 0 315.461 3.115 50 30 DGEARO N#Cc1cccc(C[NH2+]C[C@@H](c2ccco2)N2CCCCC2)c1 ZINC000053095669 431960885 /nfs/dbraw/zinc/96/08/85/431960885.db2.gz MRSBUUKJEJQGHR-SFHVURJKSA-N 1 0 309.413 3.468 50 30 DGEARO C[C@@H](c1ccc2ccccc2c1)[N@H+](CC(=O)NCCC#N)C1CC1 ZINC000058201645 431995364 /nfs/dbraw/zinc/99/53/64/431995364.db2.gz DTADWQIZDNUIAI-HNNXBMFYSA-N 1 0 321.424 3.395 50 30 DGEARO C=CCc1cc(C)cc(C)c1OCCCCN1CC[NH2+]CC1 ZINC000020272535 519130510 /nfs/dbraw/zinc/13/05/10/519130510.db2.gz SHVNVCDXOKEGLL-UHFFFAOYSA-N 1 0 302.462 3.096 50 30 DGEARO CC(C)[C@H]1CCC[N@@H+]([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC1 ZINC000170627035 527777969 /nfs/dbraw/zinc/77/79/69/527777969.db2.gz OBLRNUNVODUUJA-IRXDYDNUSA-N 1 0 319.493 3.476 50 30 DGEARO C=CCC[C@@H](C)[N@H+](CC)CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000091508080 545836819 /nfs/dbraw/zinc/83/68/19/545836819.db2.gz VDRFELKKSCHGSL-CQSZACIVSA-N 1 0 317.433 3.260 50 30 DGEARO N#Cc1nccnc1NC[C@H](c1ccccc1)[NH+]1CCCCCC1 ZINC000952870216 1096783226 /nfs/dbraw/zinc/78/32/26/1096783226.db2.gz XZEKFHWZBGDBML-GOSISDBHSA-N 1 0 321.428 3.377 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1[C@H]([C@@H](O)c1ccnc3ccc(OC)cc31)C2 ZINC000004686940 119337021 /nfs/dbraw/zinc/33/70/21/119337021.db2.gz AQMBZJFAYLBACQ-XAMZUMDUSA-N 1 0 324.424 3.031 50 30 biogenic DGEARO C/[NH+]=C(\c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000025571436 190652531 /nfs/dbraw/zinc/65/25/31/190652531.db2.gz SUZRQNSFZVNBOF-LYZPMASCSA-N 1 0 319.452 3.394 50 30 DGEARO C=CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1F)[C@H](C)CC ZINC000104973611 432018059 /nfs/dbraw/zinc/01/80/59/432018059.db2.gz UFGHOZZHJIHDMW-CZUORRHYSA-N 1 0 313.388 3.129 50 30 DGEARO N#CCCCC[NH+]1CCC(c2nc(-c3ccccc3)n[nH]2)CC1 ZINC000066831217 432022097 /nfs/dbraw/zinc/02/20/97/432022097.db2.gz HCFKMLATVWJEJB-UHFFFAOYSA-N 1 0 309.417 3.345 50 30 DGEARO CCN(/[NH+]=C/c1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1 ZINC000005072400 181201002 /nfs/dbraw/zinc/20/10/02/181201002.db2.gz OPBVBRUMDWNZAN-CPNJWEJPSA-N 1 0 307.401 3.489 50 30 DGEARO COc1ccc(C(=O)C[n+]2csc3ccccc32)cc1OC ZINC000005676091 181270631 /nfs/dbraw/zinc/27/06/31/181270631.db2.gz UHNJNOQULSJOEY-UHFFFAOYSA-N 1 0 314.386 3.089 50 30 DGEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccccc1 ZINC000004785745 283315915 /nfs/dbraw/zinc/31/59/15/283315915.db2.gz FNWSPVBNFUQUJK-MFVBVHDHSA-N 1 0 308.472 3.464 50 30 DGEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(O)cc1 ZINC000004826652 283315964 /nfs/dbraw/zinc/31/59/64/283315964.db2.gz TULYGCPWHJOEDR-OMJMQIJPSA-N 1 0 324.471 3.170 50 30 DGEARO N#Cc1ccccc1CN1C[C@H]2CC[C@H](C[N@H+]2CC2CCC2)C1 ZINC000091391449 193050233 /nfs/dbraw/zinc/05/02/33/193050233.db2.gz 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C=CCc1ccccc1OC[C@@H](O)C[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000000166927 431135585 /nfs/dbraw/zinc/13/55/85/431135585.db2.gz WKGNRPVVXGGWCM-JZXOWHBKSA-N 1 0 303.446 3.418 50 30 DGEARO COc1ccccc1NC(=[NH2+])NCCCOCc1ccccc1 ZINC000069528936 431195308 /nfs/dbraw/zinc/19/53/08/431195308.db2.gz NQCHTCLXHWFWBS-UHFFFAOYSA-N 1 0 313.401 3.029 50 30 DGEARO COc1ccc(CC/[NH+]=C\c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000002895801 431275950 /nfs/dbraw/zinc/27/59/50/431275950.db2.gz LMBMXYXQVBPKHJ-PDGQHHTCSA-N 1 0 314.341 3.274 50 30 DGEARO N#Cc1cccc(C[NH2+]C[C@H](O)c2ccccc2C(F)(F)F)c1 ZINC000071832865 431296247 /nfs/dbraw/zinc/29/62/47/431296247.db2.gz PEFLNOWRBSLYQL-INIZCTEOSA-N 1 0 320.314 3.400 50 30 DGEARO C=CC[NH+]1CCC(NCc2ccc(OC)c(OC)c2Cl)CC1 ZINC000071885901 431307494 /nfs/dbraw/zinc/30/74/94/431307494.db2.gz NTWRAENCOJLRQO-UHFFFAOYSA-N 1 0 324.852 3.097 50 30 DGEARO C[C@@H]1C[N@H+](Cc2ccccn2)CC[C@@H]1Nc1cccc(F)c1C#N ZINC000075140115 431457424 /nfs/dbraw/zinc/45/74/24/431457424.db2.gz MWTRZQPDQLFVPO-KDOFPFPSSA-N 1 0 324.403 3.415 50 30 DGEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)CC1 ZINC000048265030 431922461 /nfs/dbraw/zinc/92/24/61/431922461.db2.gz GXUJICPVZGILMY-INIZCTEOSA-N 1 0 312.457 3.332 50 30 DGEARO C=CCN(Cc1ccccc1C)C(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000055182917 431977482 /nfs/dbraw/zinc/97/74/82/431977482.db2.gz WTVMDIQPZVKGNU-IBGZPJMESA-N 1 0 308.425 3.080 50 30 DGEARO C=CCn1cc(C[N@@H+](CCCO)Cc2ccc(C)s2)c(C)n1 ZINC000055244263 431977917 /nfs/dbraw/zinc/97/79/17/431977917.db2.gz AZIBNMIRQJCYIR-UHFFFAOYSA-N 1 0 319.474 3.132 50 30 DGEARO N#Cc1cccc(C[NH2+]C2CCN(Cc3ccccc3F)CC2)c1 ZINC000048750895 431932136 /nfs/dbraw/zinc/93/21/36/431932136.db2.gz HRRFREBPBHRWRX-UHFFFAOYSA-N 1 0 323.415 3.452 50 30 DGEARO CN1CCN(c2ccc(C(=O)/C=C\c3ccccc3F)cc2)CC1 ZINC000096765650 431956296 /nfs/dbraw/zinc/95/62/96/431956296.db2.gz YGQUEUBTGQMPJH-FLIBITNWSA-N 1 0 324.399 3.474 50 30 DGEARO Cc1cccc[n+]1CC(=O)OCC12CC3CC(CC(C3)C1)C2 ZINC000004714714 281326946 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CC(C)(C)OC(=O)C[n+]1cn(Cc2ccccc2)c2ccccc21 ZINC000005567151 331491789 /nfs/dbraw/zinc/49/17/89/331491789.db2.gz PIKKILFTAOEBRU-UHFFFAOYSA-N 1 0 323.416 3.319 50 30 DGEARO C#CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccc(C)cc1 ZINC000036101779 518312659 /nfs/dbraw/zinc/31/26/59/518312659.db2.gz RSFMYHPVFPAWDS-OAQYLSRUSA-N 1 0 323.436 3.008 50 30 DGEARO C=CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cccc(C)c1 ZINC000036100763 518984095 /nfs/dbraw/zinc/98/40/95/518984095.db2.gz VSCOAIZFSBQVKU-IBGZPJMESA-N 1 0 305.462 3.407 50 30 DGEARO C=CCc1cc(C)cc(C)c1OCCCC[NH+]1CCN(C)CC1 ZINC000020652831 519130104 /nfs/dbraw/zinc/13/01/04/519130104.db2.gz DLBDZVSCAJYLOE-UHFFFAOYSA-N 1 0 316.489 3.438 50 30 DGEARO C=CCc1ccc(OCCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000016247833 519136594 /nfs/dbraw/zinc/13/65/94/519136594.db2.gz HSLHUZWYQFMWTG-IYBDPMFKSA-N 1 0 319.445 3.302 50 30 DGEARO CC[C@H](C(=O)ONC(=[NH2+])c1ccc(OC)cc1)c1ccccc1 ZINC000004845281 523811402 /nfs/dbraw/zinc/81/14/02/523811402.db2.gz 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N#Cc1cccnc1NC[C@H]1CCC[N@H+](Cc2cccs2)C1 ZINC000058222788 184090203 /nfs/dbraw/zinc/09/02/03/184090203.db2.gz SKQNHAWNUAFRRQ-CQSZACIVSA-N 1 0 312.442 3.339 50 30 DGEARO N#Cc1nc(-c2ccccc2F)oc1NCC[NH+]1CCCCC1 ZINC000334162087 257262611 /nfs/dbraw/zinc/26/26/11/257262611.db2.gz JFJNZEVOTNHKJL-UHFFFAOYSA-N 1 0 314.364 3.250 50 30 DGEARO Cc1cc(C#N)cc(NC2CC[NH+]([C@H](C)c3ccncc3)CC2)n1 ZINC000591822276 400562981 /nfs/dbraw/zinc/56/29/81/400562981.db2.gz VKKDKOKPLFBROU-OAHLLOKOSA-N 1 0 321.428 3.294 50 30 DGEARO Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C[NH2+]CC(C)(C)CCC#N ZINC000076042691 400628872 /nfs/dbraw/zinc/62/88/72/400628872.db2.gz HMXAWNMUSPLGOI-WBVHZDCISA-N 1 0 318.465 3.034 50 30 DGEARO C=CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1F)[C@@H](C)CC ZINC000169679618 400758972 /nfs/dbraw/zinc/75/89/72/400758972.db2.gz UFGHOZZHJIHDMW-XJKSGUPXSA-N 1 0 313.388 3.129 50 30 DGEARO C[NH+]1CCC(N=Nc2ncnc3sc4c(c32)CCCC4)CC1 ZINC000000351385 273867898 /nfs/dbraw/zinc/86/78/98/273867898.db2.gz 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/nfs/dbraw/zinc/36/15/53/431361553.db2.gz KZVRDDXSJCXQKC-UHFFFAOYSA-N 1 0 323.460 3.072 50 30 DGEARO N#Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)cc1 ZINC000009479197 431438214 /nfs/dbraw/zinc/43/82/14/431438214.db2.gz DRLANVRLDYMQGT-UHFFFAOYSA-N 1 0 319.408 3.409 50 30 DGEARO C=CCOc1nc2ccc(C)cc2cc1C[NH2+]C[C@H]1CCCO1 ZINC000011786033 431481292 /nfs/dbraw/zinc/48/12/92/431481292.db2.gz MDKUWNWUEHQKRJ-QGZVFWFLSA-N 1 0 312.413 3.377 50 30 DGEARO CCC(CC)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+](C)C ZINC000012760409 431526757 /nfs/dbraw/zinc/52/67/57/431526757.db2.gz IHROYLQGXXNQNU-MRXNPFEDSA-N 1 0 304.394 3.245 50 30 DGEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1ccccc1 ZINC000013768783 431570585 /nfs/dbraw/zinc/57/05/85/431570585.db2.gz LXISDUSHACBOPV-UHFFFAOYSA-O 1 0 318.400 3.028 50 30 DGEARO N#Cc1ccc(C[NH2+]CCc2ccn(-c3ccccc3)n2)cc1 ZINC000078394218 431662667 /nfs/dbraw/zinc/66/26/67/431662667.db2.gz PRWQOBAKVWYUIP-UHFFFAOYSA-N 1 0 302.381 3.076 50 30 DGEARO N#Cc1csc(C[NH2+][C@H]2CCN(c3ncccc3Cl)C2)c1 ZINC000089773225 431878637 /nfs/dbraw/zinc/87/86/37/431878637.db2.gz JVSMRRJTOUIBST-LBPRGKRZSA-N 1 0 318.833 3.037 50 30 DGEARO C[N@H+](Cc1ccc(C#N)cc1)Cc1ccc(-n2cccn2)cc1 ZINC000046528460 431898469 /nfs/dbraw/zinc/89/84/69/431898469.db2.gz XOENJQVUOFEDNX-UHFFFAOYSA-N 1 0 302.381 3.376 50 30 DGEARO N#Cc1cccnc1NC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000052467210 431956708 /nfs/dbraw/zinc/95/67/08/431956708.db2.gz RAGBPOAASDCWON-UHFFFAOYSA-N 1 0 310.376 3.169 50 30 DGEARO CCCCCCCC[NH2+]Cc1ccc2c(c1)n(C)c(=O)n2C ZINC000101350393 431984245 /nfs/dbraw/zinc/98/42/45/431984245.db2.gz KOXCRWNOACEOOW-UHFFFAOYSA-N 1 0 303.450 3.327 50 30 DGEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@H]3C[C@@H]12 ZINC000253488016 432399279 /nfs/dbraw/zinc/39/92/79/432399279.db2.gz VMSHHLDIVCLEKR-QLCXLMDBSA-N 1 0 303.446 3.396 50 30 DGEARO CCCOc1ccc(C(=O)O/N=C2\C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000245232343 432825221 /nfs/dbraw/zinc/82/52/21/432825221.db2.gz SZLKYLKGKTXXLR-MQINBFPNSA-N 1 0 318.417 3.348 50 30 DGEARO C[C@@H](c1cccc(-c2cnc3c(C#N)cnn3c2)c1)[NH+]1CCCC1 ZINC000426489896 433512756 /nfs/dbraw/zinc/51/27/56/433512756.db2.gz JMXAHVARGBBJTQ-AWEZNQCLSA-N 1 0 317.396 3.425 50 30 DGEARO C#CCN(CC(=O)N[C@@H]1CCCC[C@@H]1C)[C@@H]1CCc2ccccc21 ZINC000036394470 518255509 /nfs/dbraw/zinc/25/55/09/518255509.db2.gz QSDIHVSSEMHBBK-PWIZWCRZSA-N 1 0 324.468 3.304 50 30 DGEARO C=CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1ccccc1OC ZINC000036096222 518984445 /nfs/dbraw/zinc/98/44/45/518984445.db2.gz ALBJHVKFJJPSLA-SFHVURJKSA-N 1 0 321.461 3.107 50 30 DGEARO C=CCc1cc(Cl)ccc1OCCCC[NH+]1CCN(C)CC1 ZINC000021669845 519132759 /nfs/dbraw/zinc/13/27/59/519132759.db2.gz YENWMMHBFOTROG-UHFFFAOYSA-N 1 0 322.880 3.475 50 30 DGEARO Cc1ccc(C[N@@H+](CC(=O)N[C@](C)(C#N)C2CC2)C(C)C)s1 ZINC000058147681 524403522 /nfs/dbraw/zinc/40/35/22/524403522.db2.gz JLLIDUKNOBGNGS-QGZVFWFLSA-N 1 0 319.474 3.075 50 30 DGEARO Cc1cc[n+](CC(=O)C=C2N(C)c3ccccc3C2(C)C)c(C)c1 ZINC000032666065 525701953 /nfs/dbraw/zinc/70/19/53/525701953.db2.gz OLOAVZYVOCEOBX-MOSHPQCFSA-N 1 0 321.444 3.472 50 30 DGEARO S=C(NN=C1CC[NH+](C2CCCC2)CC1)NC1CCCCC1 ZINC000084543978 545789918 /nfs/dbraw/zinc/78/99/18/545789918.db2.gz NINUPJGDDUFIFC-UHFFFAOYSA-N 1 0 322.522 3.178 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1cnc2ccc(OC)cc2c1 ZINC000252628744 620835136 /nfs/dbraw/zinc/83/51/36/620835136.db2.gz SWUJZPBOVFEUQT-BBNYVJOESA-N 1 0 324.424 3.173 50 30 DGEARO C[NH+]=C(NC[C@H](C)c1ccccc1OC)N1CCc2ccccc21 ZINC000097212305 657616018 /nfs/dbraw/zinc/61/60/18/657616018.db2.gz CTAJMSXIILCIEC-HNNXBMFYSA-N 1 0 323.440 3.437 50 30 DGEARO CCCCCCCCCCCCOC(=O)CN1CC[NH+]=C1N ZINC001772491246 1197717068 /nfs/dbraw/zinc/71/70/68/1197717068.db2.gz CHQWNKQAOREMRJ-UHFFFAOYSA-N 1 0 311.470 3.290 50 30 DGEARO C=C(C)CN1CCC([NH2+][C@H](C)Cc2ccccc2OC)CC1 ZINC000095422050 185360726 /nfs/dbraw/zinc/36/07/26/185360726.db2.gz BAYPAWVEHVFSGO-MRXNPFEDSA-N 1 0 302.462 3.256 50 30 DGEARO CC[C@@H](CO)[N@H+](Cc1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000063881593 432007634 /nfs/dbraw/zinc/00/76/34/432007634.db2.gz RBANPEKPMNGOSF-IBGZPJMESA-N 1 0 312.388 3.470 50 30 DGEARO C=CCN(CC=C)C(=O)C[NH2+][C@H]1CCC[C@H]1Cc1ccccc1 ZINC000170607291 197788025 /nfs/dbraw/zinc/78/80/25/197788025.db2.gz BUODLXGUSCLTDA-OALUTQOASA-N 1 0 312.457 3.188 50 30 DGEARO CC[NH+]1CCC(n2nccc2NCc2cccc(C#N)c2)CC1 ZINC000236927635 202074682 /nfs/dbraw/zinc/07/46/82/202074682.db2.gz RPFKVCHOTIUPGM-UHFFFAOYSA-N 1 0 309.417 3.024 50 30 DGEARO C=CCN(CC=C)C(=O)C[NH2+][C@H]1CCC[C@@H]1Cc1ccccc1 ZINC000170607289 432073527 /nfs/dbraw/zinc/07/35/27/432073527.db2.gz BUODLXGUSCLTDA-MOPGFXCFSA-N 1 0 312.457 3.188 50 30 DGEARO C=CCN(CC=C)C(=O)C[NH2+][C@@H]1CCC[C@@H]1Cc1ccccc1 ZINC000170607288 432074173 /nfs/dbraw/zinc/07/41/73/432074173.db2.gz BUODLXGUSCLTDA-RTBURBONSA-N 1 0 312.457 3.188 50 30 DGEARO C=CCc1cccc(Cl)c1OCCCN1CC[NH+](C)CC1 ZINC000020653505 182242250 /nfs/dbraw/zinc/24/22/50/182242250.db2.gz XMCLBPJORBIISO-UHFFFAOYSA-N 1 0 308.853 3.085 50 30 DGEARO CC[NH+](CC)CCNC(=O)c1ccc(C#Cc2ccccc2)cc1 ZINC000022704737 182331709 /nfs/dbraw/zinc/33/17/09/182331709.db2.gz GJVQIEMQAVNFKU-UHFFFAOYSA-N 1 0 320.436 3.158 50 30 DGEARO C[C@H](C#N)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022795898 182334669 /nfs/dbraw/zinc/33/46/69/182334669.db2.gz JWLACSPNZBHEMG-QGZVFWFLSA-N 1 0 305.425 3.306 50 30 DGEARO Cc1sc(NC(=O)NC[C@@H](CC(C)C)[NH+](C)C)c(C#N)c1C ZINC000024679937 182386813 /nfs/dbraw/zinc/38/68/13/182386813.db2.gz QUBMYEIXVXWWLM-CYBMUJFWSA-N 1 0 322.478 3.334 50 30 DGEARO CS[C@@H]1CCC[C@@H]1[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000110646527 194345907 /nfs/dbraw/zinc/34/59/07/194345907.db2.gz GMAUTBLCPQHLID-JKSUJKDBSA-N 1 0 317.458 3.103 50 30 DGEARO C=CCc1cc(C[NH2+][C@@H](C)Cc2cnccn2)ccc1OCC ZINC000055227576 183972625 /nfs/dbraw/zinc/97/26/25/183972625.db2.gz LBBVWFPSXOSLBW-HNNXBMFYSA-N 1 0 311.429 3.325 50 30 DGEARO C=CCn1cc(C(=O)NC[C@@H]2CCC[N@H+]2CC)c2ccccc21 ZINC000065538663 184363396 /nfs/dbraw/zinc/36/33/96/184363396.db2.gz KSPLPFIFHSWSPJ-HNNXBMFYSA-N 1 0 311.429 3.041 50 30 DGEARO CCNC(=S)C(C(=O)c1ccc(CC)cc1)[n+]1ccccc1 ZINC000025197091 285149682 /nfs/dbraw/zinc/14/96/82/285149682.db2.gz SGJJIDTXWJBUAK-UHFFFAOYSA-O 1 0 313.446 3.085 50 30 DGEARO C#CC[C@H](C)[NH2+][C@H](C)CC(=O)N(C)Cc1cccc(Cl)c1 ZINC000095968752 256549583 /nfs/dbraw/zinc/54/95/83/256549583.db2.gz REXSWMDYSIOPDZ-UONOGXRCSA-N 1 0 306.837 3.078 50 30 DGEARO C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N(C)Cc1ccc(C#N)o1 ZINC000239591440 257259778 /nfs/dbraw/zinc/25/97/78/257259778.db2.gz BBKRPTYKAMVLCT-OXQOHEQNSA-N 1 0 323.440 3.494 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 ZINC000006533665 400093143 /nfs/dbraw/zinc/09/31/43/400093143.db2.gz SWUJZPBOVFEUQT-NIHZBZNOSA-N 1 0 324.424 3.173 50 30 DGEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@@H]2CCCC[C@@H]2C(F)(F)F)C1 ZINC000170652261 400768767 /nfs/dbraw/zinc/76/87/67/400768767.db2.gz GETVCDPVRHHLSB-AGIUHOORSA-N 1 0 305.388 3.402 50 30 DGEARO C[C@@H]1CCC[C@H](C)[N@H+]1CC#CCN1C(=O)CCc2ccccc21 ZINC000067319190 274295436 /nfs/dbraw/zinc/29/54/36/274295436.db2.gz FUZKCGHDPOFQKV-CALCHBBNSA-N 1 0 310.441 3.232 50 30 DGEARO CC[C@H](CC#N)[NH2+][C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1C ZINC000496080690 287810865 /nfs/dbraw/zinc/81/08/65/287810865.db2.gz JOCWBQVTOLZYNH-KFWWJZLASA-N 1 0 309.454 3.304 50 30 DGEARO Cc1cccc(NC(=S)N/N=C/c2ccc(N(C)C)cc2)c1 ZINC000000027893 431112015 /nfs/dbraw/zinc/11/20/15/431112015.db2.gz FXBGEGYVUMXLDA-LDADJPATSA-N 1 0 312.442 3.382 50 30 DGEARO C[N+](=O)Cc1ccc(O)c(Cc2c(F)cccc2Cl)c1O ZINC000001402764 431222962 /nfs/dbraw/zinc/22/29/62/431222962.db2.gz LAXMFHARBLVSKY-LSCVHKIXSA-N 1 0 309.724 3.040 50 30 DGEARO COc1cc(C[N+](C)=O)ccc1OCc1ccc(Cl)cc1 ZINC000001402981 431227408 /nfs/dbraw/zinc/22/74/08/431227408.db2.gz MBMRRFCOVSNNRN-ZDLGFXPLSA-N 1 0 305.761 3.487 50 30 DGEARO Cc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000003085280 431280253 /nfs/dbraw/zinc/28/02/53/431280253.db2.gz MRUZMCSBIVJNFI-UHFFFAOYSA-N 1 0 307.329 3.227 50 30 DGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000003831405 431292847 /nfs/dbraw/zinc/29/28/47/431292847.db2.gz LOUPRKONTZGTKE-LHHVKLHASA-N 1 0 324.424 3.173 50 30 biogenic,fda DGEARO C=CC[NH2+]Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000002842856 431272033 /nfs/dbraw/zinc/27/20/33/431272033.db2.gz USXCSJROEDQGLS-UHFFFAOYSA-N 1 0 316.426 3.071 50 30 DGEARO COc1ccc(N2CCC([NH2+]Cc3cccc(C#N)c3)CC2)cc1 ZINC000071924587 431319466 /nfs/dbraw/zinc/31/94/66/431319466.db2.gz ITEBMPSKJDCBLN-UHFFFAOYSA-N 1 0 321.424 3.325 50 30 DGEARO COc1cccc(N2CC[C@@H](C[NH2+]Cc3cccc(C#N)c3)C2)c1 ZINC000071924593 431320633 /nfs/dbraw/zinc/32/06/33/431320633.db2.gz XDHKLWKJACAHPO-SFHVURJKSA-N 1 0 321.424 3.183 50 30 DGEARO Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1CCOc1ccccc1C#N ZINC000075132439 431455107 /nfs/dbraw/zinc/45/51/07/431455107.db2.gz XVUHPSFGLLUMOH-KRWDZBQOSA-N 1 0 324.428 3.125 50 30 DGEARO CC(C)[NH+](CC#CCNC(=O)c1ccc2ccccc2n1)C(C)C ZINC000075164418 431461087 /nfs/dbraw/zinc/46/10/87/431461087.db2.gz HPBWKKWDIHIXHC-UHFFFAOYSA-N 1 0 323.440 3.087 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2ccccc2Cn2cccn2)c1 ZINC000011100951 431471155 /nfs/dbraw/zinc/47/11/55/431471155.db2.gz BQOABKQAMQHOGM-UHFFFAOYSA-N 1 0 302.381 3.093 50 30 DGEARO C[C@@H]([NH2+][C@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N ZINC000012797162 431530049 /nfs/dbraw/zinc/53/00/49/431530049.db2.gz GBSSVCRAIKIJOR-ACJLOTCBSA-N 1 0 305.381 3.162 50 30 DGEARO Cc1ccccc1C[n+]1ccc(/C=C2\Cn3cccc3C2=O)cc1 ZINC000013114536 431545997 /nfs/dbraw/zinc/54/59/97/431545997.db2.gz HWVHXZWAVIFSGB-CPNJWEJPSA-N 1 0 315.396 3.412 50 30 DGEARO N#Cc1cccc(C[NH2+]CC2(N3CCSCC3)CCCC2)c1 ZINC000030914557 431751390 /nfs/dbraw/zinc/75/13/90/431751390.db2.gz YGPYAXALTNWRTE-UHFFFAOYSA-N 1 0 315.486 3.009 50 30 DGEARO C#CC[C@H]([NH2+]Cc1cc(OC)c2c(c1)OCCO2)c1ccccc1 ZINC000089426681 431865435 /nfs/dbraw/zinc/86/54/35/431865435.db2.gz LISFMIXEAXWQAL-KRWDZBQOSA-N 1 0 323.392 3.321 50 30 DGEARO C#CC[C@@H]([NH2+]Cc1cc(OC)c2c(c1)OCCO2)c1ccccc1 ZINC000089426684 431865572 /nfs/dbraw/zinc/86/55/72/431865572.db2.gz LISFMIXEAXWQAL-QGZVFWFLSA-N 1 0 323.392 3.321 50 30 DGEARO C[N@H+](CCCc1ccccc1)CC(=O)Nc1cccc(C#N)c1 ZINC000048365214 431924610 /nfs/dbraw/zinc/92/46/10/431924610.db2.gz YNTMMXBDSDGLOX-UHFFFAOYSA-N 1 0 307.397 3.061 50 30 DGEARO C=CCn1cc(C[N@@H+](CCOC)Cc2ccc(C)cc2)c(C)n1 ZINC000055037133 431975429 /nfs/dbraw/zinc/97/54/29/431975429.db2.gz WMCZORLMWNGAJT-UHFFFAOYSA-N 1 0 313.445 3.335 50 30 DGEARO C[C@@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000095950747 431928476 /nfs/dbraw/zinc/92/84/76/431928476.db2.gz KJCJMOQHMXRZRC-BXUZGUMPSA-N 1 0 305.809 3.318 50 30 DGEARO N#Cc1ccc(C[NH2+]Cc2ccc(N3CCSCC3)cc2)cc1 ZINC000048745554 431931209 /nfs/dbraw/zinc/93/12/09/431931209.db2.gz YFBWDNBAAMCPJC-UHFFFAOYSA-N 1 0 323.465 3.401 50 30 DGEARO C=CCc1ccccc1OCC[N@@H+](C)Cc1ccc(CO)o1 ZINC000055344191 431980205 /nfs/dbraw/zinc/98/02/05/431980205.db2.gz LHJKISBKDYARHG-UHFFFAOYSA-N 1 0 301.386 3.011 50 30 DGEARO C#CCOc1ccccc1CN(C)Cc1nc2ccccc2n1C ZINC000097001570 431956633 /nfs/dbraw/zinc/95/66/33/431956633.db2.gz NCJWGCTYEMNVEC-UHFFFAOYSA-N 1 0 319.408 3.217 50 30 DGEARO C=CCOc1ccccc1CN(CC)Cc1ccc(CO)o1 ZINC000055369147 431980622 /nfs/dbraw/zinc/98/06/22/431980622.db2.gz YBWWMBMBUDULCA-UHFFFAOYSA-N 1 0 301.386 3.359 50 30 DGEARO Cc1cc(C)c(C#N)c(NC[C@@H](C)[N@@H+]2CCc3ccccc3C2)n1 ZINC000097205240 431965470 /nfs/dbraw/zinc/96/54/70/431965470.db2.gz VTLYMFGPXVBYFK-MRXNPFEDSA-N 1 0 320.440 3.429 50 30 DGEARO C=CCCOc1cccc(NC(=O)C2CC[NH+](C3CC3)CC2)c1 ZINC000252478628 432377393 /nfs/dbraw/zinc/37/73/93/432377393.db2.gz AQPFAKBHCQGKKZ-UHFFFAOYSA-N 1 0 314.429 3.454 50 30 DGEARO Cc1nccn1CC[N@@H+](C)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215736217 432644454 /nfs/dbraw/zinc/64/44/54/432644454.db2.gz LQXMGULCFQDJFK-UHFFFAOYSA-N 1 0 320.396 3.455 50 30 DGEARO CCN(CCC[NH+]1CCCC1)C(=O)Nc1cccc(C#N)c1C ZINC000189741095 432816633 /nfs/dbraw/zinc/81/66/33/432816633.db2.gz CYGWPFQBTIUBEY-UHFFFAOYSA-N 1 0 314.433 3.206 50 30 DGEARO C[NH+]1CCC(ONC(=O)CCCCC(=O)c2ccccc2)CC1 ZINC000328591451 434289180 /nfs/dbraw/zinc/28/91/80/434289180.db2.gz BILVVGHZNLYZLM-UHFFFAOYSA-N 1 0 318.417 3.412 50 30 DGEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1ccc(OC)c(OC)c1 ZINC000036095977 518712436 /nfs/dbraw/zinc/71/24/36/518712436.db2.gz MQBIVIYHMJKWKB-MRXNPFEDSA-N 1 0 307.434 3.243 50 30 DGEARO C=CCc1cc(C)cc(C)c1OCCN1CC[NH+](CC)CC1 ZINC000020390378 519129716 /nfs/dbraw/zinc/12/97/16/519129716.db2.gz QTFBHXUUPDPEDB-UHFFFAOYSA-N 1 0 302.462 3.048 50 30 DGEARO C=CCc1ccc(OCCOCC[NH2+][C@@H](C)CC)c(OC)c1 ZINC000002824120 519138220 /nfs/dbraw/zinc/13/82/20/519138220.db2.gz CAPOZBKVUVBDLD-HNNXBMFYSA-N 1 0 307.434 3.207 50 30 DGEARO CCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000033353619 520059723 /nfs/dbraw/zinc/05/97/23/520059723.db2.gz DFQSQTDEQOWULR-HNNXBMFYSA-N 1 0 306.381 3.018 50 30 DGEARO Cc1ccc[n+](CC(=O)C=C2N(C)c3ccccc3C2(C)C)c1C ZINC000032666064 524102423 /nfs/dbraw/zinc/10/24/23/524102423.db2.gz OIDQLJGGAFJEQG-MOSHPQCFSA-N 1 0 321.444 3.472 50 30 DGEARO Cc1cccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)c1 ZINC000004599731 524224616 /nfs/dbraw/zinc/22/46/16/524224616.db2.gz VCVQVUNSYLSEHV-UHFFFAOYSA-N 1 0 302.761 3.320 50 30 DGEARO Cc1ccc(NC(=[NH2+])SCc2ccc(C(N)=O)cc2)cc1C ZINC000011166880 525966017 /nfs/dbraw/zinc/96/60/17/525966017.db2.gz KEDIWKHVBCIFLY-UHFFFAOYSA-N 1 0 313.426 3.282 50 30 DGEARO [NH2+]=C(NCCCc1nc2ccccc2[nH]1)NC1CCCCCC1 ZINC000092277512 662329087 /nfs/dbraw/zinc/32/90/87/662329087.db2.gz XCZIIEVEVTVFIU-UHFFFAOYSA-N 1 0 313.449 3.123 50 30 DGEARO Cc1cc(C)n(C[C@@H](C)[NH+]2CCC(C#N)(c3ccccc3)CC2)n1 ZINC001506409797 1186224576 /nfs/dbraw/zinc/22/45/76/1186224576.db2.gz TVLPAZJOYNABLX-GOSISDBHSA-N 1 0 322.456 3.446 50 30 DGEARO C=CCOc1cccc(C[N@H+]2CCC[C@@]3(CCC[C@H]3O)C2)c1 ZINC001704298027 1202519511 /nfs/dbraw/zinc/51/95/11/1202519511.db2.gz BXDSDRVZHCOZPM-MOPGFXCFSA-N 1 0 301.430 3.378 50 30 DGEARO C=C(C)COc1cccc(C[NH2+]Cc2ccc(C(=O)NC)cc2)c1 ZINC000063832567 432006752 /nfs/dbraw/zinc/00/67/52/432006752.db2.gz RIROESLFXOILSW-UHFFFAOYSA-N 1 0 324.424 3.291 50 30 DGEARO N#Cc1cccc(C[N@@H+]2CCC[C@H](c3noc(C4CC4)n3)C2)c1 ZINC000072299853 191114575 /nfs/dbraw/zinc/11/45/75/191114575.db2.gz RKSMBNRLPNMIDT-INIZCTEOSA-N 1 0 308.385 3.198 50 30 DGEARO CS[C@H]1CCC[C@@H]1[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000072896374 191249678 /nfs/dbraw/zinc/24/96/78/191249678.db2.gz GMAUTBLCPQHLID-HOTGVXAUSA-N 1 0 317.458 3.103 50 30 DGEARO N#Cc1ccccc1NC(=O)C[NH2+][C@H]1CCCc2ccccc21 ZINC000003288708 181000965 /nfs/dbraw/zinc/00/09/65/181000965.db2.gz ZUJUDADZZWDIQN-SFHVURJKSA-N 1 0 305.381 3.164 50 30 DGEARO CC(C)[NH+](CC#CCNC(=O)Nc1c(F)cccc1F)C(C)C ZINC000075164523 191436548 /nfs/dbraw/zinc/43/65/48/191436548.db2.gz ZWBCTHRCYNBHLP-UHFFFAOYSA-N 1 0 323.387 3.209 50 30 DGEARO N#Cc1ccc(-c2ccc3c(c2)OC[C@@H]([NH+]2CCCC2)[C@@H]3O)cc1 ZINC000426740464 283118863 /nfs/dbraw/zinc/11/88/63/283118863.db2.gz KAMYCGLBOVQCQT-UYAOXDASSA-N 1 0 320.392 3.115 50 30 DGEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc(F)cc3)cn2)cc1 ZINC000005683882 181271844 /nfs/dbraw/zinc/27/18/44/181271844.db2.gz NGYYXSNFDLOLTC-UHFFFAOYSA-N 1 0 307.348 3.367 50 30 DGEARO Cc1ccc2c(ccc[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000005710515 181275272 /nfs/dbraw/zinc/27/52/72/181275272.db2.gz CPXYBNPLVQDWMH-UHFFFAOYSA-N 1 0 307.329 3.227 50 30 DGEARO C[C@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N ZINC000095950746 193455986 /nfs/dbraw/zinc/45/59/86/193455986.db2.gz KJCJMOQHMXRZRC-FZMZJTMJSA-N 1 0 305.809 3.318 50 30 DGEARO COc1ccc([C@@H](CNc2cccc(F)c2C#N)[NH+](C)C)cc1 ZINC000039978733 183026666 /nfs/dbraw/zinc/02/66/66/183026666.db2.gz OAOUMXNJFOZHAZ-GOSISDBHSA-N 1 0 313.376 3.421 50 30 DGEARO N#Cc1ccc(F)c(C[N@@H+]2CC[C@@H](CNc3ccccn3)C2)c1 ZINC000065463779 184349302 /nfs/dbraw/zinc/34/93/02/184349302.db2.gz FQJIOKGEPJVKFD-HNNXBMFYSA-N 1 0 310.376 3.026 50 30 DGEARO CC[N@H+](C)Cc1cccc(CNC(=NC2CC2)c2ccco2)c1 ZINC000071843662 400370608 /nfs/dbraw/zinc/37/06/08/400370608.db2.gz VESIJKVLENTQHJ-UHFFFAOYSA-N 1 0 311.429 3.430 50 30 DGEARO C[NH+]=C(NCC1(c2ccccc2)CC1)N1CCc2ccccc2C1 ZINC000072271838 400376754 /nfs/dbraw/zinc/37/67/54/400376754.db2.gz AYZARYNFNQOZHI-UHFFFAOYSA-N 1 0 319.452 3.352 50 30 DGEARO C=CC[N@@H+](C)Cc1ccc(C(=O)NCc2cccc(OC)c2)cc1 ZINC000072281963 400377255 /nfs/dbraw/zinc/37/72/55/400377255.db2.gz FDGROMYXWPDIHL-UHFFFAOYSA-N 1 0 324.424 3.243 50 30 DGEARO Cc1nc(-c2ccc(CCNC(=[NH2+])N(C)C3CC3)s2)cs1 ZINC000181461263 228361351 /nfs/dbraw/zinc/36/13/51/228361351.db2.gz SOTCKGIJOUJIKY-UHFFFAOYSA-N 1 0 320.487 3.131 50 30 DGEARO N#Cc1ccnc(N2CC[NH+]([C@@H]3CCCc4ccccc43)CC2)c1 ZINC000058014138 274928961 /nfs/dbraw/zinc/92/89/61/274928961.db2.gz FFUAHIHCDKAKJH-LJQANCHMSA-N 1 0 318.424 3.153 50 30 DGEARO Cc1cc(C)c[n+](CC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)c1 ZINC000001955979 431240669 /nfs/dbraw/zinc/24/06/69/431240669.db2.gz FXDUTFNPINZAKX-UHFFFAOYSA-N 1 0 313.377 3.307 50 30 DGEARO Cc1ccc[n+](CC(=O)C=C2N(C)c3ccccc3C2(C)C)c1 ZINC000003220745 431286077 /nfs/dbraw/zinc/28/60/77/431286077.db2.gz SCNQRICOMZMIBC-UNOMPAQXSA-N 1 0 307.417 3.163 50 30 DGEARO C[C@H](c1cccnc1)[N@@H+]1CCCN(c2ccc(C#N)cc2)CC1 ZINC000071819445 431291893 /nfs/dbraw/zinc/29/18/93/431291893.db2.gz NJEULTSOXGOMLD-MRXNPFEDSA-N 1 0 306.413 3.227 50 30 DGEARO Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1CCOc1ccc(C#N)cc1 ZINC000071876634 431303636 /nfs/dbraw/zinc/30/36/36/431303636.db2.gz QEJVQSJKDGZVJQ-SFHVURJKSA-N 1 0 324.428 3.125 50 30 DGEARO N#Cc1ccc(C[NH2+]C2(c3ccc(F)cc3)CCOCC2)cc1 ZINC000071886847 431308693 /nfs/dbraw/zinc/30/86/93/431308693.db2.gz IGQZJCGKFLHGGS-UHFFFAOYSA-N 1 0 310.372 3.493 50 30 DGEARO COc1cccc(C(=O)C[n+]2ccc(-c3ccccc3F)nc2)c1 ZINC000005671074 431312936 /nfs/dbraw/zinc/31/29/36/431312936.db2.gz XTRYGFXWDHFEOQ-UHFFFAOYSA-N 1 0 323.347 3.067 50 30 DGEARO COc1cccc(N2CC[C@H](C[NH2+]Cc3ccc(C#N)cc3)C2)c1 ZINC000071924590 431319301 /nfs/dbraw/zinc/31/93/01/431319301.db2.gz DRUQHVHTJXSHEL-GOSISDBHSA-N 1 0 321.424 3.183 50 30 DGEARO Cc1ccccc1C[N@@H+](C)[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000007420815 431346191 /nfs/dbraw/zinc/34/61/91/431346191.db2.gz ZWZRIFSCDWRHTH-HNNXBMFYSA-N 1 0 307.397 3.326 50 30 DGEARO N#Cc1nc(C2CC2)oc1N1CC[NH+](CC2CCCCC2)CC1 ZINC000029248226 431716225 /nfs/dbraw/zinc/71/62/25/431716225.db2.gz LYQUQTOPSSTMCL-UHFFFAOYSA-N 1 0 314.433 3.126 50 30 DGEARO Cc1cc(NCC[N@@H+](C)C2CC2)n2c3ccccc3nc2c1C#N ZINC000084109986 431816049 /nfs/dbraw/zinc/81/60/49/431816049.db2.gz ZRSSUTPGLOZWTH-UHFFFAOYSA-N 1 0 319.412 3.174 50 30 DGEARO C=CC[N@@H+]1CC[C@@H](CNC(=O)CC23CC4CC(CC(C4)C2)C3)C1 ZINC000055099103 431976436 /nfs/dbraw/zinc/97/64/36/431976436.db2.gz DFSHWFWZSPTAQY-CCLIWJKGSA-N 1 0 316.489 3.217 50 30 DGEARO C=CCn1cc(C[NH2+]CC2(COc3ccccc3)CC2)c(C)n1 ZINC000055132421 431977203 /nfs/dbraw/zinc/97/72/03/431977203.db2.gz MXQNEPPPSMDJQP-UHFFFAOYSA-N 1 0 311.429 3.326 50 30 DGEARO N#Cc1cccc(C[NH2+]C2CCN(Cc3ccc(F)cc3)CC2)c1 ZINC000048749514 431931543 /nfs/dbraw/zinc/93/15/43/431931543.db2.gz GYTNZGAJSSOZFS-UHFFFAOYSA-N 1 0 323.415 3.452 50 30 DGEARO C=CCNC(=O)Nc1ccc(NC2CC[NH+](C(C)C)CC2)cc1 ZINC000097082124 431959176 /nfs/dbraw/zinc/95/91/76/431959176.db2.gz VYIZSGLJEHAOOG-UHFFFAOYSA-N 1 0 316.449 3.279 50 30 DGEARO Cc1cnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)s1 ZINC000097108517 431960734 /nfs/dbraw/zinc/96/07/34/431960734.db2.gz QPSDMOSWFVTSCL-UHFFFAOYSA-N 1 0 312.442 3.036 50 30 DGEARO COc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4[NH+]=C3C2)cc1 ZINC000102600010 431995428 /nfs/dbraw/zinc/99/54/28/431995428.db2.gz QYPRBYLRUZASNE-QGTPRVQTSA-N 1 0 324.424 3.381 50 30 DGEARO CC[NH+](CC)CCON=C(c1ccc(F)cc1)c1cccnc1 ZINC000252608838 432384781 /nfs/dbraw/zinc/38/47/81/432384781.db2.gz HNVWYGAMWQJSTK-UHFFFAOYSA-N 1 0 315.392 3.332 50 30 DGEARO Cc1ncc(CNC(=O)c2cccc(Cn3ccnc3)c2)s1 ZINC000330032590 432889595 /nfs/dbraw/zinc/88/95/95/432889595.db2.gz PMVXZTIKAXYWSG-UHFFFAOYSA-N 1 0 312.398 3.201 50 30 DGEARO CC[C@H](C[NH+](C)C)NC(=O)c1cccc(-c2cccc(C#N)c2)c1 ZINC000426409178 433489766 /nfs/dbraw/zinc/48/97/66/433489766.db2.gz BYZPJTDWKMCPTL-LJQANCHMSA-N 1 0 321.424 3.295 50 30 DGEARO C[NH+]=C(NC[C@@H](c1cccc(OC)c1)N(C)C)c1cccs1 ZINC000057991437 518570266 /nfs/dbraw/zinc/57/02/66/518570266.db2.gz OCVPLNDJODRSIL-HNNXBMFYSA-N 1 0 317.458 3.026 50 30 DGEARO C=CCC[C@H](O)C[N@H+](Cc1ccc(OC)c(OC)c1)CC(C)C ZINC000036095651 518726620 /nfs/dbraw/zinc/72/66/20/518726620.db2.gz LDUNAIJSTHLOPA-KRWDZBQOSA-N 1 0 321.461 3.489 50 30 DGEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1F)[C@H](C)CC ZINC000036104154 518987953 /nfs/dbraw/zinc/98/79/53/518987953.db2.gz UFGHOZZHJIHDMW-CJNGLKHVSA-N 1 0 313.388 3.129 50 30 DGEARO C=CCn1c(SC[C@@H]2CCC[N@@H+](C)C2)nnc1-c1ccco1 ZINC000070018453 519235848 /nfs/dbraw/zinc/23/58/48/519235848.db2.gz WIOMYRCTZHQMFL-CYBMUJFWSA-N 1 0 318.446 3.158 50 30 DGEARO C=CCn1cc(C[NH2+]Cc2c[nH]nc2-c2cccs2)c(C)n1 ZINC000055393544 519280003 /nfs/dbraw/zinc/28/00/03/519280003.db2.gz KPUVTYIJJCPEKM-UHFFFAOYSA-N 1 0 313.430 3.119 50 30 DGEARO C=CCn1cc(C[NH2+]Cc2ccccc2-n2ccnc2C)c(C)n1 ZINC000055280861 519280308 /nfs/dbraw/zinc/28/03/08/519280308.db2.gz USAXEENDHIJCRR-UHFFFAOYSA-N 1 0 321.428 3.161 50 30 DGEARO C=CCn1cc(C[NH2+][C@@H](Cn2cccn2)c2ccccc2)c(C)n1 ZINC000055385026 519282653 /nfs/dbraw/zinc/28/26/53/519282653.db2.gz YMIBZTUGUAHFQM-IBGZPJMESA-N 1 0 321.428 3.105 50 30 DGEARO Cc1ccc[n+](/C=C\C(=O)c2ccc(Br)cc2)c1 ZINC000033703053 524104236 /nfs/dbraw/zinc/10/42/36/524104236.db2.gz BQODLDNWGMIWKT-NTMALXAHSA-N 1 0 303.179 3.399 50 30 DGEARO C=CCc1cc(CN(C)C[C@]2(C)CC[N@H+](C)C2)ccc1OC ZINC000952961346 1096788928 /nfs/dbraw/zinc/78/89/28/1096788928.db2.gz HODJHYQOHOJYHZ-LJQANCHMSA-N 1 0 302.462 3.197 50 30 DGEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(Cc3nncn3C)CC2)CC1 ZINC000082156974 192362881 /nfs/dbraw/zinc/36/28/81/192362881.db2.gz BMYQJNHMFBXUQN-GOSISDBHSA-N 1 0 314.477 3.372 50 30 DGEARO CCCC[C@@H](ON=C(C)C)C(=O)N1CCC([NH+]2CCCC2)CC1 ZINC000095468843 185372457 /nfs/dbraw/zinc/37/24/57/185372457.db2.gz LRKOPKCRTRRWSL-QGZVFWFLSA-N 1 0 323.481 3.044 50 30 DGEARO N#Cc1ccc(C[N@@H+]2CCC[C@H](c3noc(C4CC4)n3)C2)cc1 ZINC000072299941 191114195 /nfs/dbraw/zinc/11/41/95/191114195.db2.gz GOCKREMBXUNZBC-INIZCTEOSA-N 1 0 308.385 3.198 50 30 DGEARO Cc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C ZINC000002947739 180971301 /nfs/dbraw/zinc/97/13/01/180971301.db2.gz MNXFAHBZZGEGPQ-UHFFFAOYSA-N 1 0 311.224 3.298 50 30 DGEARO Cc1cc(NCCC[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000004095444 181072814 /nfs/dbraw/zinc/07/28/14/181072814.db2.gz MZGDYPYPJYRXIN-UHFFFAOYSA-N 1 0 307.401 3.031 50 30 DGEARO N#Cc1cc(C(F)(F)F)ccc1N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000104263572 283092695 /nfs/dbraw/zinc/09/26/95/283092695.db2.gz WJYRBOMUKAWSOE-AWEZNQCLSA-N 1 0 307.319 3.028 50 30 DGEARO Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1CCOc1ccccc1C#N ZINC000075132441 191426636 /nfs/dbraw/zinc/42/66/36/191426636.db2.gz XVUHPSFGLLUMOH-QGZVFWFLSA-N 1 0 324.428 3.125 50 30 DGEARO N#Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000008011675 283129248 /nfs/dbraw/zinc/12/92/48/283129248.db2.gz CYNTZSYJLOXUJU-UHFFFAOYSA-N 1 0 319.408 3.084 50 30 DGEARO N#Cc1ccc(C[n+]2ccc(C(=O)c3ccccc3)cc2)c(F)c1 ZINC000054359621 283149318 /nfs/dbraw/zinc/14/93/18/283149318.db2.gz UMUQLHRKMBJGJM-UHFFFAOYSA-N 1 0 317.343 3.264 50 30 DGEARO C[NH2+]CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 ZINC000005996320 181304140 /nfs/dbraw/zinc/30/41/40/181304140.db2.gz PTJADDMMFYXMMG-IBGZPJMESA-N 1 0 310.372 3.471 50 30 endogenous,world DGEARO COc1ccc(C(=O)C[n+]2ccc(C)c3ccccc32)cc1OC ZINC000006271552 181324878 /nfs/dbraw/zinc/32/48/78/181324878.db2.gz GBHKXPJVHYLUCO-UHFFFAOYSA-N 1 0 322.384 3.336 50 30 DGEARO Cc1cc(NC(=O)[C@@H](C)[n+]2ccc(Cc3ccccc3)cc2)no1 ZINC000015455848 182002901 /nfs/dbraw/zinc/00/29/01/182002901.db2.gz IWHOAQUEYZZKKS-OAHLLOKOSA-O 1 0 322.388 3.061 50 30 DGEARO COc1ccc(C(=O)C=CNC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000018042434 182090675 /nfs/dbraw/zinc/09/06/75/182090675.db2.gz ZSBWMHREZSOVRB-ZHACJKMWSA-N 1 0 316.445 3.290 50 30 DGEARO Cc1nnc(NCc2ccccc2C[NH+]2CCCC2)c(C#N)c1C ZINC000024055020 182374326 /nfs/dbraw/zinc/37/43/26/182374326.db2.gz SOTQCNMGHOMELV-UHFFFAOYSA-N 1 0 321.428 3.173 50 30 DGEARO CC[NH+](CC)[C@@H](CNc1nnc(C)c(C)c1C#N)CC(C)C ZINC000029523548 182569211 /nfs/dbraw/zinc/56/92/11/182569211.db2.gz FBPWMRYUSPOAOB-OAHLLOKOSA-N 1 0 303.454 3.134 50 30 DGEARO COc1cccc([C@@H](CNc2ncccc2C#N)[NH+]2CCCC2)c1 ZINC000040160636 183041102 /nfs/dbraw/zinc/04/11/02/183041102.db2.gz MOZVJYGHVKFSKX-GOSISDBHSA-N 1 0 322.412 3.211 50 30 DGEARO CN(Cc1ccc(C[NH+](C)C)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000058245049 184093747 /nfs/dbraw/zinc/09/37/47/184093747.db2.gz MEZXFLQDHIBNKQ-UHFFFAOYSA-N 1 0 322.412 3.284 50 30 DGEARO COc1ccccc1N1CC[C@H](C[NH2+]Cc2ccc(C#N)cc2)C1 ZINC000058213865 184089173 /nfs/dbraw/zinc/08/91/73/184089173.db2.gz PAKIMCLHVLPWFY-GOSISDBHSA-N 1 0 321.424 3.183 50 30 DGEARO C[C@@H]1CC[C@H](C)[N@H+]1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000058393606 184112672 /nfs/dbraw/zinc/11/26/72/184112672.db2.gz QLWNQKXBVTWZEX-RVKKMQEKSA-N 1 0 311.429 3.036 50 30 DGEARO CC[NH+](CC)CC[C@@](C#N)(C(=O)c1ccccn1)c1ccccc1 ZINC000075286774 400570141 /nfs/dbraw/zinc/57/01/41/400570141.db2.gz ANDOJLMJTCPPBZ-FQEVSTJZSA-N 1 0 321.424 3.458 50 30 DGEARO CC(C)C[NH+]=C(NCc1cccs1)NCc1ccccn1 ZINC000075583213 400596825 /nfs/dbraw/zinc/59/68/25/400596825.db2.gz WZKMHBLCDITVKI-UHFFFAOYSA-N 1 0 302.447 3.035 50 30 DGEARO CC(C)(C)OC(=O)[C@@H]1[C@H](CN(CC#N)C2CCCC2)C1(C)C ZINC000170616051 400766253 /nfs/dbraw/zinc/76/62/53/400766253.db2.gz NMFVTFFTTKYTFS-GJZGRUSLSA-N 1 0 306.450 3.368 50 30 DGEARO C[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N(C)Cc1ccc(C#N)o1 ZINC000108488390 431145814 /nfs/dbraw/zinc/14/58/14/431145814.db2.gz BBKRPTYKAMVLCT-OXJNMPFZSA-N 1 0 323.440 3.494 50 30 DGEARO CCOC(=O)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1 ZINC000005027195 431308910 /nfs/dbraw/zinc/30/89/10/431308910.db2.gz GQTIMZCNUYIVKB-UHFFFAOYSA-N 1 0 320.368 3.187 50 30 DGEARO N#CCc1ccc(NC(=O)C[N@@H+]2CC[C@H]3CCCC[C@@H]3C2)cc1 ZINC000007919901 431371130 /nfs/dbraw/zinc/37/11/30/431371130.db2.gz AOUINLGHNFSYKA-IAGOWNOFSA-N 1 0 311.429 3.203 50 30 DGEARO N#CCSCCC[NH+]1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000074990305 431449041 /nfs/dbraw/zinc/44/90/41/431449041.db2.gz OYTKBMLVAQPAOU-UHFFFAOYSA-N 1 0 315.442 3.048 50 30 DGEARO C=CC[N@@H+](C)Cc1ccc(C(=O)N2CCn3cccc3[C@H]2C)cc1 ZINC000075138201 431457824 /nfs/dbraw/zinc/45/78/24/431457824.db2.gz KTCSDRLMLIZREA-MRXNPFEDSA-N 1 0 323.440 3.323 50 30 DGEARO CC(C)[NH+](CC#CCNC(=O)c1ccc2cc[nH]c2c1)C(C)C ZINC000075164507 431461204 /nfs/dbraw/zinc/46/12/04/431461204.db2.gz ZGCJIRYQPZWRCO-UHFFFAOYSA-N 1 0 311.429 3.020 50 30 DGEARO C=CCc1ccccc1OC[C@H](O)C[NH+]1[C@H](C)CCC[C@H]1C ZINC000011612217 431477241 /nfs/dbraw/zinc/47/72/41/431477241.db2.gz WKGNRPVVXGGWCM-JFIYKMOQSA-N 1 0 303.446 3.418 50 30 DGEARO Cc1nc(-c2ccccc2)nc(SCCC[NH+](C)C)c1C#N ZINC000009418789 431432756 /nfs/dbraw/zinc/43/27/56/431432756.db2.gz LZVDLBHEWNZLBM-UHFFFAOYSA-N 1 0 312.442 3.368 50 30 DGEARO CC(C)(CCC#N)C[NH2+]C[C@H](c1cccs1)N1CCOCC1 ZINC000076042602 431517530 /nfs/dbraw/zinc/51/75/30/431517530.db2.gz BLKIZPRCTZDWCB-OAHLLOKOSA-N 1 0 321.490 3.041 50 30 DGEARO CC(C)c1nc(C#N)c(NC[C@@H](c2cccs2)[NH+](C)C)o1 ZINC000027793396 431696069 /nfs/dbraw/zinc/69/60/69/431696069.db2.gz OLTYSIXCPUWEJB-LBPRGKRZSA-N 1 0 304.419 3.446 50 30 DGEARO C[C@@H]1CCC[C@@H](C)N1C(=O)CSC(=[NH2+])NC1CCCCC1 ZINC000029493780 431723093 /nfs/dbraw/zinc/72/30/93/431723093.db2.gz SGCTUYWJYKWPCZ-CHWSQXEVSA-N 1 0 311.495 3.157 50 30 DGEARO C[NH+](C)C1(CNc2ccc(C#N)cc2[N+](=O)[O-])CCCCC1 ZINC000032717191 431787807 /nfs/dbraw/zinc/78/78/07/431787807.db2.gz AWQJYCBJLIBVCP-UHFFFAOYSA-N 1 0 302.378 3.143 50 30 DGEARO CC(C)(C)OC(=O)NC1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000047539670 431912032 /nfs/dbraw/zinc/91/20/32/431912032.db2.gz RKPTZUCMGFGTAC-UHFFFAOYSA-N 1 0 315.417 3.047 50 30 DGEARO CC(C)[N@H+](CC(=O)N(C)C(C)(C)C#N)Cc1cccc(Cl)c1 ZINC000047958984 431917605 /nfs/dbraw/zinc/91/76/05/431917605.db2.gz LWXHOCJFSJTNDE-UHFFFAOYSA-N 1 0 321.852 3.311 50 30 DGEARO N#Cc1cccc(C[NH2+]C[C@@H](c2ccccc2)N2CCCC2)c1 ZINC000048333691 431923660 /nfs/dbraw/zinc/92/36/60/431923660.db2.gz NLAWAGAXNATGME-FQEVSTJZSA-N 1 0 305.425 3.485 50 30 DGEARO CC(C)(CCC#N)C[NH2+][C@H]1CCN(c2ncccc2Cl)C1 ZINC000089761648 431878050 /nfs/dbraw/zinc/87/80/50/431878050.db2.gz CXSKWWRBPDBALQ-ZDUSSCGKSA-N 1 0 306.841 3.233 50 30 DGEARO CC(C)[N@H+](CCCOc1cccc(C#N)c1)C1CCOCC1 ZINC000089869560 431883206 /nfs/dbraw/zinc/88/32/06/431883206.db2.gz MHUSJBDHSWCMRJ-UHFFFAOYSA-N 1 0 302.418 3.217 50 30 DGEARO C[C@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCCC3)sc2C1 ZINC000054423520 431971610 /nfs/dbraw/zinc/97/16/10/431971610.db2.gz SFQMFIJMPWQODA-LBPRGKRZSA-N 1 0 317.458 3.169 50 30 DGEARO C=CCn1cc(C[N@H+]2CCC[C@@H]2c2c(C)noc2C)c(C)n1 ZINC000055242414 431978329 /nfs/dbraw/zinc/97/83/29/431978329.db2.gz AELBTAPUUFHNNP-MRXNPFEDSA-N 1 0 300.406 3.319 50 30 DGEARO C[NH+](C)[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)Cc1ccccc1 ZINC000095972538 431929701 /nfs/dbraw/zinc/92/97/01/431929701.db2.gz VMFJYZKYTWTFBA-KRWDZBQOSA-N 1 0 324.384 3.051 50 30 DGEARO N#Cc1ccc(C[NH2+]C2CCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000048749519 431931436 /nfs/dbraw/zinc/93/14/36/431931436.db2.gz TXVASMKYMNSQIA-UHFFFAOYSA-N 1 0 323.415 3.452 50 30 DGEARO Cc1cc(C)n(-c2ccc(C[NH2+]Cc3cccc(C#N)c3)cn2)n1 ZINC000048743477 431931666 /nfs/dbraw/zinc/93/16/66/431931666.db2.gz WLUJGASIOJUSQJ-UHFFFAOYSA-N 1 0 317.396 3.046 50 30 DGEARO CC[NH+]=C(NCCCCSC)N[C@H]1CCOc2ccccc21 ZINC000096461898 431952327 /nfs/dbraw/zinc/95/23/27/431952327.db2.gz KSTVONMCVLTJAP-HNNXBMFYSA-N 1 0 321.490 3.209 50 30 DGEARO Cc1[nH+]c(/C=C\C(=O)c2ccc3c(c2)CCO3)c2ccccn12 ZINC000097073509 431959555 /nfs/dbraw/zinc/95/95/55/431959555.db2.gz BVZGXXTZWVJOPT-SREVYHEPSA-N 1 0 304.349 3.474 50 30 DGEARO C#Cc1cccc(NC(=O)N2CC[C@H](C[NH+]3CCCCC3)C2)c1 ZINC000097101084 431961232 /nfs/dbraw/zinc/96/12/32/431961232.db2.gz XUBCJQUELVIHIN-QGZVFWFLSA-N 1 0 311.429 3.008 50 30 DGEARO CCn1cc(C2CC[NH+](CCOc3ccc(C#N)cc3)CC2)cn1 ZINC000097202919 431965482 /nfs/dbraw/zinc/96/54/82/431965482.db2.gz OGVQXIGIJOPEEE-UHFFFAOYSA-N 1 0 324.428 3.033 50 30 DGEARO CCCOc1ccc(C(=O)O/N=C2\C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000245232344 432824583 /nfs/dbraw/zinc/82/45/83/432824583.db2.gz SZLKYLKGKTXXLR-OFGXNVERSA-N 1 0 318.417 3.348 50 30 DGEARO CCc1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1 ZINC000245391836 432826718 /nfs/dbraw/zinc/82/67/18/432826718.db2.gz DOWZIOLVPXYXPC-UHFFFAOYSA-N 1 0 307.441 3.401 50 30 DGEARO CC[NH+](CC)Cc1cccc(NC(=O)N2CCC[C@@H](C#N)C2)c1 ZINC000426651380 433553521 /nfs/dbraw/zinc/55/35/21/433553521.db2.gz SGZFSMFDFTXBNW-INIZCTEOSA-N 1 0 314.433 3.296 50 30 DGEARO C=CC[N@H+](Cc1cccc(OCC(N)=O)c1)Cc1ccccc1C ZINC000055343637 518783463 /nfs/dbraw/zinc/78/34/63/518783463.db2.gz RQFAPOZHVILNHB-UHFFFAOYSA-N 1 0 324.424 3.047 50 30 DGEARO C=CCn1c(SC[C@H]2CCC[N@@H+](C)C2)nnc1-c1ccco1 ZINC000070018450 519237363 /nfs/dbraw/zinc/23/73/63/519237363.db2.gz WIOMYRCTZHQMFL-ZDUSSCGKSA-N 1 0 318.446 3.158 50 30 DGEARO C=CCn1cc(C[N@H+](C)CCc2nc3c(cccc3C)[nH]2)c(C)n1 ZINC000055271464 519275468 /nfs/dbraw/zinc/27/54/68/519275468.db2.gz IHRKQEUWSPWKSM-UHFFFAOYSA-N 1 0 323.444 3.237 50 30 DGEARO CCC(CC)(CCC#N)C[NH2+]CC1(N2CCOCC2)CCCC1 ZINC000032578182 521405552 /nfs/dbraw/zinc/40/55/52/521405552.db2.gz ZVWBXBPVTOVBSY-UHFFFAOYSA-N 1 0 321.509 3.331 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 ZINC000252628745 1087174914 /nfs/dbraw/zinc/17/49/14/1087174914.db2.gz SWUJZPBOVFEUQT-ITHTXLDVSA-N 1 0 324.424 3.173 50 30 DGEARO C=CCN(Cc1ccc(C)s1)C(=O)C[C@H]1CCCC[N@H+]1C ZINC000952960927 1096789186 /nfs/dbraw/zinc/78/91/86/1096789186.db2.gz LVGPDFOOGOIPAG-OAHLLOKOSA-N 1 0 306.475 3.446 50 30 DGEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1 ZINC000095421990 185360973 /nfs/dbraw/zinc/36/09/73/185360973.db2.gz OQTVSXZPNANJPU-VERVWZFWSA-N 1 0 316.401 3.286 50 30 DGEARO CS[C@H]1CCC[C@H]1[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000072896373 191249815 /nfs/dbraw/zinc/24/98/15/191249815.db2.gz GMAUTBLCPQHLID-CVEARBPZSA-N 1 0 317.458 3.103 50 30 DGEARO N#Cc1cccc(C[NH2+]C[C@@H]2CCN(c3ccc(F)cc3)C2)c1 ZINC000071825400 283206695 /nfs/dbraw/zinc/20/66/95/283206695.db2.gz ZKMHZOSQJALLLA-KRWDZBQOSA-N 1 0 309.388 3.313 50 30 DGEARO C=CCc1cc(C)cc(C)c1OCCC[NH+]1CCN(C)CC1 ZINC000020652683 182242373 /nfs/dbraw/zinc/24/23/73/182242373.db2.gz LTRVTBWSFZJKEM-UHFFFAOYSA-N 1 0 302.462 3.048 50 30 DGEARO CC(C)C[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+]1CCCC1 ZINC000024831370 182392328 /nfs/dbraw/zinc/39/23/28/182392328.db2.gz QXTPNQUVTFZMSJ-INIZCTEOSA-N 1 0 316.405 3.389 50 30 DGEARO C=CCC[C@H](C)[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000095459866 335036537 /nfs/dbraw/zinc/03/65/37/335036537.db2.gz RBXWSOMQIXSWBT-HNNXBMFYSA-N 1 0 320.864 3.381 50 30 DGEARO COc1ccc([C@H](CNc2ccc(C#N)cn2)[NH+]2CCCC2)cc1 ZINC000040024809 183028031 /nfs/dbraw/zinc/02/80/31/183028031.db2.gz VXYGSGHZKNYHDG-SFHVURJKSA-N 1 0 322.412 3.211 50 30 DGEARO COc1ccccc1[C@H](C)[NH2+][C@@H](C)C(=O)Nc1ccccc1C#N ZINC000057679400 184045966 /nfs/dbraw/zinc/04/59/66/184045966.db2.gz VLNSERAETLKFLW-KBPBESRZSA-N 1 0 323.396 3.245 50 30 DGEARO CC(=O)N1CCCC[C@H]1C1=CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000065384294 184332665 /nfs/dbraw/zinc/33/26/65/184332665.db2.gz NOMGQTNDCLEJNF-FQEVSTJZSA-N 1 0 323.440 3.091 50 30 DGEARO COc1cccc(NC(=[NH2+])NCc2ccc3ccccc3n2)c1 ZINC000069844829 400345937 /nfs/dbraw/zinc/34/59/37/400345937.db2.gz DPXPWYKNJOJCQN-UHFFFAOYSA-N 1 0 306.369 3.170 50 30 DGEARO C[NH+](C)CCCCC(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000071921776 400373019 /nfs/dbraw/zinc/37/30/19/400373019.db2.gz XYLILKPJYXAWGY-QGZVFWFLSA-N 1 0 315.461 3.397 50 30 DGEARO CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]([NH2+]Cc2ccc(C#N)o2)C1 ZINC000131369176 400549721 /nfs/dbraw/zinc/54/97/21/400549721.db2.gz ZSJPYICUGGCOQJ-OLZOCXBDSA-N 1 0 319.405 3.077 50 30 DGEARO N#Cc1c(N)nc(-c2cc3ccccc3o2)cc1C1CC[NH2+]CC1 ZINC000071754374 274918070 /nfs/dbraw/zinc/91/80/70/274918070.db2.gz APDNAKPHUOOKDL-UHFFFAOYSA-N 1 0 318.380 3.416 50 30 DGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCC4)[C@H]3C[C@@H]12 ZINC000012886045 277812483 /nfs/dbraw/zinc/81/24/83/277812483.db2.gz VMSHHLDIVCLEKR-DIKXUDHVSA-N 1 0 303.446 3.396 50 30 biogenic DGEARO OC1(C#CC[NH+]2CCCCC2)c2ccccc2-c2ccccc21 ZINC000001261634 431216074 /nfs/dbraw/zinc/21/60/74/431216074.db2.gz CSYSCFUFWVWQKH-UHFFFAOYSA-N 1 0 303.405 3.392 50 30 DGEARO O=C(C[n+]1ccc2ccccc2c1)c1cc2ccccc2oc1=O ZINC000001884052 431242475 /nfs/dbraw/zinc/24/24/75/431242475.db2.gz QJCZJRYMWSLSFC-UHFFFAOYSA-N 1 0 316.336 3.117 50 30 biogenic DGEARO COc1ccc(Oc2cccc(C#N)n2)cc1C[NH+]1CCCC1 ZINC000071278558 431275897 /nfs/dbraw/zinc/27/58/97/431275897.db2.gz BDNBKVIXYIHNLD-UHFFFAOYSA-N 1 0 309.369 3.350 50 30 DGEARO COc1cccc(N2CC[C@@H](C[NH2+]Cc3ccc(C#N)cc3)C2)c1 ZINC000071924591 431320804 /nfs/dbraw/zinc/32/08/04/431320804.db2.gz DRUQHVHTJXSHEL-SFHVURJKSA-N 1 0 321.424 3.183 50 30 DGEARO CCOc1ccc(OCCSC(=[NH2+])NC2CCCC2)cc1 ZINC000007665049 431359123 /nfs/dbraw/zinc/35/91/23/431359123.db2.gz JSBRAKZTQDMOBL-UHFFFAOYSA-N 1 0 308.447 3.455 50 30 DGEARO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)Cc1ccccc1 ZINC000008755881 431412041 /nfs/dbraw/zinc/41/20/41/431412041.db2.gz IJDWJUGPXRADCB-INIZCTEOSA-N 1 0 313.445 3.192 50 30 DGEARO C[C@@H]([NH2+]CCC(=O)Nc1ccc(C#N)cc1)c1ccccc1F ZINC000012824396 431532680 /nfs/dbraw/zinc/53/26/80/431532680.db2.gz SPZIUHCMULMVKE-CYBMUJFWSA-N 1 0 311.360 3.377 50 30 DGEARO CC(=O)C1=C(C)[NH+]=C2Nc3ccccc3N2[C@H]1c1cccnc1 ZINC000015107077 431603127 /nfs/dbraw/zinc/60/31/27/431603127.db2.gz UMKAEUOYMUVOEN-KRWDZBQOSA-N 1 0 304.353 3.287 50 30 DGEARO C=CCC(O)(CC=C)C[NH2+][C@H](C)CCc1ccc(OC)cc1 ZINC000032537373 431781286 /nfs/dbraw/zinc/78/12/86/431781286.db2.gz UBUDEBUBTLCOTP-MRXNPFEDSA-N 1 0 303.446 3.489 50 30 DGEARO C=C[C@@](C)(O)C[N@@H+](CCC(C)C)Cc1ccc(OC)c(OC)c1 ZINC000036115451 431836895 /nfs/dbraw/zinc/83/68/95/431836895.db2.gz MVLVZDXWHYHFIJ-LJQANCHMSA-N 1 0 321.461 3.489 50 30 DGEARO C=CC[N@@H+](Cc1ccc(F)cc1)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000055245241 431977939 /nfs/dbraw/zinc/97/79/39/431977939.db2.gz ZUIHZFHHTIOZIS-UHFFFAOYSA-N 1 0 323.375 3.194 50 30 DGEARO C=CCC[NH+]1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 ZINC000095960785 431928093 /nfs/dbraw/zinc/92/80/93/431928093.db2.gz CPKHBOWWUUBNSE-UHFFFAOYSA-N 1 0 308.809 3.272 50 30 DGEARO C[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)Cc1ccccc1 ZINC000095972539 431929885 /nfs/dbraw/zinc/92/98/85/431929885.db2.gz VMFJYZKYTWTFBA-QGZVFWFLSA-N 1 0 324.384 3.051 50 30 DGEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@H](O)c1ccc(F)cc1F ZINC000051322595 431950796 /nfs/dbraw/zinc/95/07/96/431950796.db2.gz OHQYIAXOOUMSBJ-KRWDZBQOSA-N 1 0 302.324 3.002 50 30 DGEARO C=C(C)CN(C)C(=O)NC[C@H]1C[C@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000096497034 431954993 /nfs/dbraw/zinc/95/49/93/431954993.db2.gz CCYGJWAUVXVKBF-FUHWJXTLSA-N 1 0 315.461 3.115 50 30 DGEARO N#Cc1cccnc1NC1CC[NH+](Cc2ccccc2F)CC1 ZINC000052469324 431956656 /nfs/dbraw/zinc/95/66/56/431956656.db2.gz NGJRXCAUXVMZKF-UHFFFAOYSA-N 1 0 310.376 3.169 50 30 DGEARO COc1ccc(/C=N/c2c(C)n(-c3ccccc3)c(=O)n2C)cc1 ZINC000100810671 431983121 /nfs/dbraw/zinc/98/31/21/431983121.db2.gz VRNGKLRCMBNKNK-DEDYPNTBSA-N 1 0 321.380 3.244 50 30 DGEARO C=CCSc1nnc([C@H]2CCC[N@H+](Cc3ccco3)C2)n1C ZINC000020999307 519091204 /nfs/dbraw/zinc/09/12/04/519091204.db2.gz SGRMLPLIHROZJZ-ZDUSSCGKSA-N 1 0 318.446 3.066 50 30 DGEARO CCNC(NCc1ccc(Oc2cccc(F)c2)nc1)=[NH+]CC ZINC000066244371 520203648 /nfs/dbraw/zinc/20/36/48/520203648.db2.gz FJXZJZQHJCMQBK-UHFFFAOYSA-N 1 0 316.380 3.088 50 30 DGEARO CC[C@@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1ccc(C)cc1 ZINC000004685120 523057495 /nfs/dbraw/zinc/05/74/95/523057495.db2.gz IIGQIJNZWDDYTH-MRXNPFEDSA-N 1 0 312.369 3.016 50 30 DGEARO COC[C@H](C)NC(=[NH2+])SCc1ccc(Cl)c2cccnc12 ZINC000055062107 658911246 /nfs/dbraw/zinc/91/12/46/658911246.db2.gz QOUAMUQFIMOEJR-JTQLQIEISA-N 1 0 323.849 3.471 50 30 DGEARO [NH2+]=C(NCc1ccco1)SCc1ccc(-n2cccn2)cc1 ZINC000044793377 658925238 /nfs/dbraw/zinc/92/52/38/658925238.db2.gz IFPPXKANUQRMSR-UHFFFAOYSA-N 1 0 312.398 3.213 50 30 DGEARO CC(=O)C1(c2ccccc2)CC[NH+](Cc2cc(C#N)n(C)c2)CC1 ZINC000072171418 191070189 /nfs/dbraw/zinc/07/01/89/191070189.db2.gz OMZASHTWFICSDD-UHFFFAOYSA-N 1 0 321.424 3.020 50 30 DGEARO CC(C)c1nc(C#N)c(NC[C@@H](c2ccsc2)[NH+](C)C)o1 ZINC000072427640 191162009 /nfs/dbraw/zinc/16/20/09/191162009.db2.gz QXSNPTBPLBVAQH-ZDUSSCGKSA-N 1 0 304.419 3.446 50 30 DGEARO Cc1ccc2c(ccc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000005710509 181275519 /nfs/dbraw/zinc/27/55/19/181275519.db2.gz AGLGXQIXODQPFI-UHFFFAOYSA-N 1 0 307.329 3.227 50 30 DGEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1 ZINC000005899742 181294258 /nfs/dbraw/zinc/29/42/58/181294258.db2.gz GNXNOGGPBXLQKH-UHFFFAOYSA-N 1 0 320.343 3.227 50 30 DGEARO C[NH+](C)[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1 ZINC000426726731 237981168 /nfs/dbraw/zinc/98/11/68/237981168.db2.gz HZCHOKWUTYQRCW-GOSISDBHSA-N 1 0 319.408 3.001 50 30 DGEARO CCCC[N@H+](C[C@@H](O)COc1ccc(C#N)cc1)[C@@H](C)CC ZINC000006111142 181313033 /nfs/dbraw/zinc/31/30/33/181313033.db2.gz DFLIOLBUTSRIFA-DOTOQJQBSA-N 1 0 304.434 3.199 50 30 DGEARO Cc1ccc2c(ccc[n+]2CC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000006450405 181342096 /nfs/dbraw/zinc/34/20/96/181342096.db2.gz KGCSTKXOBBCLJC-UHFFFAOYSA-N 1 0 307.329 3.227 50 30 DGEARO CCCCc1nc(NCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000006760667 181384317 /nfs/dbraw/zinc/38/43/17/181384317.db2.gz PKMWQXPHJFHHMN-UHFFFAOYSA-N 1 0 300.450 3.148 50 30 DGEARO N#Cc1cccc(CN2C[C@H]3CC[C@H](C[N@H+]3CC3CCC3)C2)c1 ZINC000091434794 193055286 /nfs/dbraw/zinc/05/52/86/193055286.db2.gz YYCMQAHTNWHATC-VQTJNVASSA-N 1 0 309.457 3.255 50 30 DGEARO N#Cc1cccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000008430141 181557195 /nfs/dbraw/zinc/55/71/95/181557195.db2.gz JBCBOFNLGZREAA-UHFFFAOYSA-N 1 0 319.408 3.084 50 30 DGEARO C=CCOc1ccc(C[NH2+]C[C@@H](O)c2ccccc2)cc1OC ZINC000019872180 182159289 /nfs/dbraw/zinc/15/92/89/182159289.db2.gz GRYYLOLBMBYLBN-QGZVFWFLSA-N 1 0 313.397 3.083 50 30 DGEARO N#Cc1cccnc1NCC1CC[NH+](Cc2cccs2)CC1 ZINC000057854749 184058068 /nfs/dbraw/zinc/05/80/68/184058068.db2.gz CLQXIZLZMVGJRS-UHFFFAOYSA-N 1 0 312.442 3.339 50 30 DGEARO C=C(C)C[N@@H+](C)Cc1ccc(C(=O)Nc2nnc(C)s2)cc1 ZINC000065463869 184349600 /nfs/dbraw/zinc/34/96/00/184349600.db2.gz WFVHOIMZMGGCQH-UHFFFAOYSA-N 1 0 316.430 3.107 50 30 DGEARO C#CC[C@@H](C)[NH2+][C@@H](C)CC(=O)N(C)Cc1cccc(Cl)c1 ZINC000095968751 256550116 /nfs/dbraw/zinc/55/01/16/256550116.db2.gz REXSWMDYSIOPDZ-KGLIPLIRSA-N 1 0 306.837 3.078 50 30 DGEARO CS[C@H]1CC[C@@H]([N@H+](C)CCC(=O)Nc2ccccc2C#N)C1 ZINC000072776978 400403452 /nfs/dbraw/zinc/40/34/52/400403452.db2.gz FALMGYAFFSLWQA-CABCVRRESA-N 1 0 317.458 3.103 50 30 DGEARO OC[C@@H]1CCCC[C@@H]1[NH2+]CC#Cc1ccc(C(F)(F)F)cc1 ZINC000095941250 275048495 /nfs/dbraw/zinc/04/84/95/275048495.db2.gz ZQPOFNFRYLCGAM-HOCLYGCPSA-N 1 0 311.347 3.198 50 30 DGEARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]Cc2cn3ccccc3c2C#N)c1 ZINC000069629513 431206004 /nfs/dbraw/zinc/20/60/04/431206004.db2.gz PJKSMRAGABRBBW-HUUCEWRRSA-N 1 0 307.401 3.055 50 30 DGEARO C=CCc1ccccc1OC[C@H](O)C[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000001470046 431230595 /nfs/dbraw/zinc/23/05/95/431230595.db2.gz WKGNRPVVXGGWCM-SOLBZPMBSA-N 1 0 303.446 3.418 50 30 DGEARO C[C@H]([NH2+][C@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1 ZINC000330440777 279535087 /nfs/dbraw/zinc/53/50/87/279535087.db2.gz PYMGMKPJOKZKDN-YOEHRIQHSA-N 1 0 313.445 3.246 50 30 DGEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccco1 ZINC000002260883 431247629 /nfs/dbraw/zinc/24/76/29/431247629.db2.gz UKKRSPJWILADCX-KPENOIPVSA-N 1 0 312.460 3.447 50 30 DGEARO COc1ccc(C(=O)[C@H](C)[n+]2ccccc2-c2ccccn2)cc1 ZINC000003098880 431280759 /nfs/dbraw/zinc/28/07/59/431280759.db2.gz FAISXUMSSUQJRT-HNNXBMFYSA-N 1 0 319.384 3.489 50 30 DGEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)CCc1ccccc1 ZINC000005101597 431308802 /nfs/dbraw/zinc/30/88/02/431308802.db2.gz DHMBWBBGJSTDQQ-UHFFFAOYSA-N 1 0 316.788 3.331 50 30 DGEARO O=C(NCC#CC[NH+]1CCCC1)c1ccc(-c2ccccc2)cc1 ZINC000075164605 431460186 /nfs/dbraw/zinc/46/01/86/431460186.db2.gz LNVXTWGSMULZRY-UHFFFAOYSA-N 1 0 318.420 3.183 50 30 DGEARO C[N@H+](CCc1ccccc1)Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000075640266 431488075 /nfs/dbraw/zinc/48/80/75/431488075.db2.gz UMZCIZKTYZBOND-UHFFFAOYSA-N 1 0 318.380 3.283 50 30 DGEARO C[C@H]([NH2+][C@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 ZINC000012998333 431541858 /nfs/dbraw/zinc/54/18/58/431541858.db2.gz HWFQMJOZHOSZOS-UGSOOPFHSA-N 1 0 305.381 3.162 50 30 DGEARO COc1ccccc1[C@H](CNc1ccc(C#N)cn1)[NH+]1CCCC1 ZINC000013016519 431544053 /nfs/dbraw/zinc/54/40/53/431544053.db2.gz IEICTUXNBPYSFY-KRWDZBQOSA-N 1 0 322.412 3.211 50 30 DGEARO C=CCN1CC[N@@H+](Cc2c(OC)ccc3ccccc32)CCC1=O ZINC000014881967 431598802 /nfs/dbraw/zinc/59/88/02/431598802.db2.gz HCLYXNPRWJZNCR-UHFFFAOYSA-N 1 0 324.424 3.069 50 30 DGEARO CCn1cc(CN2CCC[C@H](C[NH+]3CCCCC3)C2)cc1C#N ZINC000077319373 431581819 /nfs/dbraw/zinc/58/18/19/431581819.db2.gz WGPPIEWRYYYXPE-QGZVFWFLSA-N 1 0 314.477 3.078 50 30 DGEARO C[NH+](C)[C@@H](CNC(=O)Nc1ccc(C#N)cc1)c1ccsc1 ZINC000024741473 431643790 /nfs/dbraw/zinc/64/37/90/431643790.db2.gz JMSNIOCEYUHNKU-HNNXBMFYSA-N 1 0 314.414 3.044 50 30 DGEARO CC(C)[N@H+](C)Cc1ccccc1CNC(=O)c1cccc(C#N)c1 ZINC000036392176 431838498 /nfs/dbraw/zinc/83/84/98/431838498.db2.gz GEYIHXAXZRNXPR-UHFFFAOYSA-N 1 0 321.424 3.328 50 30 DGEARO CC(C)(CCC#N)C[NH2+][C@@H]1CCN(c2ncccc2Cl)C1 ZINC000089761647 431877609 /nfs/dbraw/zinc/87/76/09/431877609.db2.gz CXSKWWRBPDBALQ-CYBMUJFWSA-N 1 0 306.841 3.233 50 30 DGEARO N#CCCCOc1cccc(C[NH2+]C[C@H]2CCCn3ccnc32)c1 ZINC000089780701 431879192 /nfs/dbraw/zinc/87/91/92/431879192.db2.gz SYVZHVCACLHNFS-QGZVFWFLSA-N 1 0 324.428 3.233 50 30 DGEARO C=C(C)COc1cccc(C(=O)NCCCC[NH+]2CCCC2)c1 ZINC000055225643 431978546 /nfs/dbraw/zinc/97/85/46/431978546.db2.gz FSRLZSUMDYGINH-UHFFFAOYSA-N 1 0 316.445 3.247 50 30 DGEARO C=CCc1cc(OCC)cc(C[N@@H+]2CC[C@@]3(CCOC3)C2)c1O ZINC000095964962 431929472 /nfs/dbraw/zinc/92/94/72/431929472.db2.gz MKTRYSUJDADGHP-LJQANCHMSA-N 1 0 317.429 3.132 50 30 DGEARO C=C(C)COc1ccccc1NC(=O)NC[C@@H]1CCC[N@H+]1CC ZINC000096133741 431939928 /nfs/dbraw/zinc/93/99/28/431939928.db2.gz CMVKMPUAOYDOFH-HNNXBMFYSA-N 1 0 317.433 3.247 50 30 DGEARO Cc1ccc(C#N)cc1NC1CC[NH+](Cc2ccncc2)CC1 ZINC000097082178 431959396 /nfs/dbraw/zinc/95/93/96/431959396.db2.gz KMNVTOIEQJQNHK-UHFFFAOYSA-N 1 0 306.413 3.338 50 30 DGEARO N#Cc1ccc(C[NH+]2CCC(Nc3cccc(CO)c3)CC2)cc1 ZINC000191946244 432315787 /nfs/dbraw/zinc/31/57/87/432315787.db2.gz SUUIXNDONVOLKN-UHFFFAOYSA-N 1 0 321.424 3.127 50 30 DGEARO Cc1nccn1CCC[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000244594215 432821951 /nfs/dbraw/zinc/82/19/51/432821951.db2.gz DIMITCFYUUSGIK-UHFFFAOYSA-N 1 0 308.429 3.139 50 30 DGEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1cccc2ccccc21 ZINC000299771441 433381307 /nfs/dbraw/zinc/38/13/07/433381307.db2.gz XDXMVCVAKRLRNK-GOSISDBHSA-N 1 0 308.425 3.497 50 30 DGEARO N#Cc1ccccc1-c1ccc2c(c1)OC[C@@H]([NH+]1CCCC1)[C@@H]2O ZINC000426423740 433495607 /nfs/dbraw/zinc/49/56/07/433495607.db2.gz RMGZHNHGIYTFIX-UYAOXDASSA-N 1 0 320.392 3.115 50 30 DGEARO C[C@H](CC#N)NC(=O)C1([NH+](C)C)CCC(c2ccccc2)CC1 ZINC000408517954 434585079 /nfs/dbraw/zinc/58/50/79/434585079.db2.gz QKKPJKTUEMUPFK-LSJNQWAISA-N 1 0 313.445 3.063 50 30 DGEARO [NH3+]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103574613 303374069 /nfs/dbraw/zinc/37/40/69/303374069.db2.gz GJWIRTQEBLHUMP-UHFFFAOYSA-N 1 0 313.110 3.439 50 30 DGEARO C#CCN(CC=C)C(=O)c1ccc([C@@H](C)[NH+]2CCCCC2)o1 ZINC000055358023 518258764 /nfs/dbraw/zinc/25/87/64/518258764.db2.gz AGLLMKCGLLYZNP-OAHLLOKOSA-N 1 0 300.402 3.088 50 30 DGEARO C#CCN1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC000032928758 518270713 /nfs/dbraw/zinc/27/07/13/518270713.db2.gz KTUCNSFAVJXQOR-UHFFFAOYSA-N 1 0 314.429 3.305 50 30 DGEARO C=C(C)COc1ccccc1C[NH2+]Cc1[nH]cc(C)c(=O)c1C ZINC000055269828 518623800 /nfs/dbraw/zinc/62/38/00/518623800.db2.gz BMHCBNMMBQTQCE-UHFFFAOYSA-N 1 0 312.413 3.236 50 30 DGEARO CC1(C)CC(NC=CC(=O)c2ccc(F)cc2)CC(C)(C)[NH2+]1 ZINC000035679134 520282463 /nfs/dbraw/zinc/28/24/63/520282463.db2.gz XVZCUSKUDHLSHL-MDZDMXLPSA-N 1 0 304.409 3.421 50 30 DGEARO CCCCN(CC#Cc1ccccc1)C(=O)[C@@H]1CC12CC[NH2+]CC2 ZINC000055368983 520440562 /nfs/dbraw/zinc/44/05/62/520440562.db2.gz WIOVHCVANYIRHM-IBGZPJMESA-N 1 0 324.468 3.057 50 30 DGEARO CC[N@H+](C)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000077242422 545739738 /nfs/dbraw/zinc/73/97/38/545739738.db2.gz GXXZOXXOTJLJCS-NSHDSACASA-N 1 0 305.447 3.167 50 30 DGEARO Cc1cc(C)n(C[C@H](C)[NH+]2CCC(C#N)(c3ccccc3)CC2)n1 ZINC001506409798 1186223822 /nfs/dbraw/zinc/22/38/22/1186223822.db2.gz TVLPAZJOYNABLX-SFHVURJKSA-N 1 0 322.456 3.446 50 30 DGEARO CC(C)c1ccc(C#N)c(N(C)CC[C@@H](C)[NH+]2CCCC2)n1 ZINC001529172977 1187539492 /nfs/dbraw/zinc/53/94/92/1187539492.db2.gz KGPFLIGMEZNUIF-OAHLLOKOSA-N 1 0 300.450 3.387 50 30 DGEARO C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)[C@@H]1CCOC(C)(C)C1 ZINC000823668488 1091697697 /nfs/dbraw/zinc/69/76/97/1091697697.db2.gz XNPBBRYPWSAPIO-CQSZACIVSA-N 1 0 321.486 3.260 50 30 DGEARO OCC#Cc1csc(C[N@@H+]2CCC[C@H](c3ccccc3)C2)c1 ZINC000828644547 1091839859 /nfs/dbraw/zinc/83/98/59/1091839859.db2.gz CEPIIACWAPFSFQ-SFHVURJKSA-N 1 0 311.450 3.472 50 30 DGEARO C[N@H+](Cc1ccccc1)[C@@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000072144002 191052176 /nfs/dbraw/zinc/05/21/76/191052176.db2.gz WYDRHCGDCPPXAB-GOSISDBHSA-N 1 0 306.413 3.054 50 30 DGEARO CCOC(=O)C[n+]1cn(Cc2ccccc2)c2cc(C)c(C)cc21 ZINC000002519856 180931612 /nfs/dbraw/zinc/93/16/12/180931612.db2.gz FCXMBVSHTCZGHT-UHFFFAOYSA-N 1 0 323.416 3.157 50 30 DGEARO C=CCOc1cccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000004842577 181161904 /nfs/dbraw/zinc/16/19/04/181161904.db2.gz PQZJANMWQINRPR-UHFFFAOYSA-N 1 0 316.445 3.290 50 30 DGEARO CC(C)c1nc(NCCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000006755371 181384202 /nfs/dbraw/zinc/38/42/02/181384202.db2.gz WTLXQYKLIMSRJP-UHFFFAOYSA-N 1 0 300.450 3.319 50 30 DGEARO N#Cc1cccc(C[NH2+]CC2(c3ccccc3)CCOCC2)c1 ZINC000030912642 182602154 /nfs/dbraw/zinc/60/21/54/182602154.db2.gz IMLVFHDYPHJNJX-UHFFFAOYSA-N 1 0 306.409 3.396 50 30 DGEARO CC(C)(C)CC[NH+]1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000056356228 184011634 /nfs/dbraw/zinc/01/16/34/184011634.db2.gz XIRBQRBGLUEBDQ-UHFFFAOYSA-N 1 0 314.433 3.144 50 30 DGEARO C=CC[N@@H+](C)Cc1cccc(C(=O)Nc2ccc(CCO)cc2)c1 ZINC000065454813 184347650 /nfs/dbraw/zinc/34/76/50/184347650.db2.gz FTZWSAQSBIOXEM-UHFFFAOYSA-N 1 0 324.424 3.092 50 30 DGEARO N#Cc1ccc(F)c(C[N@@H+]2CC[C@H](CNc3ccccn3)C2)c1 ZINC000065463783 184349258 /nfs/dbraw/zinc/34/92/58/184349258.db2.gz FQJIOKGEPJVKFD-OAHLLOKOSA-N 1 0 310.376 3.026 50 30 DGEARO CCNC(N[C@H](CC1CCOCC1)c1ccccc1)=[NH+]CC ZINC000097237155 400284785 /nfs/dbraw/zinc/28/47/85/400284785.db2.gz UJYPKVCJYCCHNG-QGZVFWFLSA-N 1 0 303.450 3.119 50 30 DGEARO Cc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1C[NH2+]CC(C)(C)CCC#N ZINC000076042693 400628605 /nfs/dbraw/zinc/62/86/05/400628605.db2.gz HMXAWNMUSPLGOI-NVXWUHKLSA-N 1 0 318.465 3.034 50 30 DGEARO C[C@@H](C[NH2+]C1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1 ZINC000225583491 400958555 /nfs/dbraw/zinc/95/85/55/400958555.db2.gz UJBBGBQRNCGEFV-INIZCTEOSA-N 1 0 320.440 3.315 50 30 DGEARO COc1nccc(-c2ccc([C@@H](C)[NH+]3CCOCC3)cc2)c1C#N ZINC000065393746 286565396 /nfs/dbraw/zinc/56/53/96/286565396.db2.gz BWVDAVNZHAPQEO-CQSZACIVSA-N 1 0 323.396 3.022 50 30 DGEARO Cc1ccc([C@H]2C[C@H](C)[N@@H+](CCCC(=O)NC(N)=O)C2)cc1 ZINC000328587688 228903372 /nfs/dbraw/zinc/90/33/72/228903372.db2.gz FENXAFKHGBYQNH-ZFWWWQNUSA-N 1 0 303.406 3.402 50 30 DGEARO C=CCN1CC2(CCC1=O)CC[NH+](CC[C@@H](C)SC)CC2 ZINC000092078372 276894149 /nfs/dbraw/zinc/89/41/49/276894149.db2.gz OIXQGGJLWBJSFQ-OAHLLOKOSA-N 1 0 310.507 3.019 50 30 DGEARO N#Cc1cc(C[N@H+](C[C@@H]2CCCO2)[C@H]2CCSC2)ccc1F ZINC000108363552 431136678 /nfs/dbraw/zinc/13/66/78/431136678.db2.gz SJKIBMATILFUHT-HOTGVXAUSA-N 1 0 320.433 3.184 50 30 DGEARO Cc1noc(C)c1C[NH+]1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000069812073 431226097 /nfs/dbraw/zinc/22/60/97/431226097.db2.gz IUOQXWABKYWYCW-UHFFFAOYSA-N 1 0 311.385 3.207 50 30 DGEARO CC(C)[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000001904427 431241786 /nfs/dbraw/zinc/24/17/86/431241786.db2.gz QKCKFJODNFMYKD-UHFFFAOYSA-N 1 0 308.445 3.411 50 30 DGEARO N#Cc1cccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)c1 ZINC000071825258 431295676 /nfs/dbraw/zinc/29/56/76/431295676.db2.gz RDQSOJOSJAYKFP-UHFFFAOYSA-N 1 0 309.388 3.456 50 30 DGEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@H]3C[C@@H]12 ZINC000004087970 431296084 /nfs/dbraw/zinc/29/60/84/431296084.db2.gz VMSHHLDIVCLEKR-OGJJZOIMSA-N 1 0 303.446 3.396 50 30 biogenic DGEARO N#CCCn1cc(C[NH2+]Cc2cccnc2)c(-c2ccccc2)n1 ZINC000009613707 431441567 /nfs/dbraw/zinc/44/15/67/431441567.db2.gz PURSDENKRMPZGI-UHFFFAOYSA-N 1 0 317.396 3.149 50 30 DGEARO COCCCC/C(=N/OCC[NH3+])c1ccc(C(F)(F)F)cc1 ZINC000012466082 431511576 /nfs/dbraw/zinc/51/15/76/431511576.db2.gz CJOFXWAVKWHTFT-ZHZULCJRSA-N 1 0 318.339 3.202 50 30 fda DGEARO C=CCNC(=O)CC[N@@H+]1Cc2ccccc2O[C@@H](CCCC)C1 ZINC000014889156 431597060 /nfs/dbraw/zinc/59/70/60/431597060.db2.gz GRGPARSGEAZDLL-KRWDZBQOSA-N 1 0 316.445 3.132 50 30 DGEARO C[C@H]1CCc2c(C#N)c(NC(=O)C[NH2+]C(C)(C)C)sc2C1 ZINC000016473687 431613211 /nfs/dbraw/zinc/61/32/11/431613211.db2.gz FGROSWPDJWXFFN-JTQLQIEISA-N 1 0 305.447 3.071 50 30 DGEARO C[NH+](C)[C@H](CNc1oc(-c2ccco2)nc1C#N)c1ccco1 ZINC000027740745 431695968 /nfs/dbraw/zinc/69/59/68/431695968.db2.gz IEMURDOABCZMSG-GFCCVEGCSA-N 1 0 312.329 3.114 50 30 DGEARO C[N@@H+]1CCCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000082087198 431804236 /nfs/dbraw/zinc/80/42/36/431804236.db2.gz XAYHPBQZWWZFHX-UHFFFAOYSA-N 1 0 316.792 3.009 50 30 DGEARO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)C[C@@H](C)O ZINC000035840604 431834432 /nfs/dbraw/zinc/83/44/32/431834432.db2.gz PNHVTDVLNHICMT-OAHLLOKOSA-N 1 0 302.393 3.044 50 30 DGEARO Cc1cc(C)cc(C(=O)C[n+]2cccc(Br)c2)c1 ZINC000036381163 431838141 /nfs/dbraw/zinc/83/81/41/431838141.db2.gz JFAOFUAYFDVNHO-UHFFFAOYSA-N 1 0 305.195 3.236 50 30 DGEARO CC[C@@H](c1ccc(F)cc1)[N@H+](C)CCCc1[nH]nc(N)c1C#N ZINC000089943775 431887341 /nfs/dbraw/zinc/88/73/41/431887341.db2.gz BULKZKHSNBFMJY-INIZCTEOSA-N 1 0 315.396 3.018 50 30 DGEARO C=CC[NH+]1CCC(NC(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000096182740 431941636 /nfs/dbraw/zinc/94/16/36/431941636.db2.gz BJFSMMQLOKYKAQ-UHFFFAOYSA-N 1 0 312.335 3.086 50 30 DGEARO C=CC[N@H+](Cc1ccc(F)cc1)Cc1cccc(OCCO)c1 ZINC000055342621 431980348 /nfs/dbraw/zinc/98/03/48/431980348.db2.gz XAARFKKWPOYQAQ-UHFFFAOYSA-N 1 0 315.388 3.385 50 30 DGEARO Cc1ccc(CN2CCN(N=C/C=C\c3ccco3)CC2)cc1 ZINC000254495190 432403203 /nfs/dbraw/zinc/40/32/03/432403203.db2.gz KAIZNBGVGBCMFQ-FTXNYEGZSA-N 1 0 309.413 3.405 50 30 DGEARO N#Cc1cccc(C[NH+]2CCC(OCc3cccnc3)CC2)c1 ZINC000216447207 432651563 /nfs/dbraw/zinc/65/15/63/432651563.db2.gz HWJJRWMONFDPDV-UHFFFAOYSA-N 1 0 307.397 3.134 50 30 DGEARO C#CC[NH+]1CCC(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@H]2C)CC1 ZINC000230097399 432724404 /nfs/dbraw/zinc/72/44/04/432724404.db2.gz JBXSNUZRMWUHFQ-MBOZVWFJSA-N 1 0 324.468 3.125 50 30 DGEARO CN(C(=O)c1cccc(-c2cccc(C#N)c2)c1)[C@H]1CC[N@H+](C)C1 ZINC000426739608 433578547 /nfs/dbraw/zinc/57/85/47/433578547.db2.gz DMWDALRVXJEPHS-IBGZPJMESA-N 1 0 319.408 3.001 50 30 DGEARO C=CCc1ccc(OCCOCC[NH2+][C@H](C)CC)c(OC)c1 ZINC000002824119 519137916 /nfs/dbraw/zinc/13/79/16/519137916.db2.gz CAPOZBKVUVBDLD-OAHLLOKOSA-N 1 0 307.434 3.207 50 30 DGEARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)Nc1ccc(CC#N)cc1 ZINC000071904958 523025869 /nfs/dbraw/zinc/02/58/69/523025869.db2.gz LPGRJAJXONEUQF-KRWDZBQOSA-N 1 0 314.433 3.139 50 30 DGEARO COc1ccc(C(=[NH2+])NOC(=O)CCC2CCCCC2)cc1 ZINC000016193400 523366376 /nfs/dbraw/zinc/36/63/76/523366376.db2.gz MVDQNPQANAIISP-UHFFFAOYSA-N 1 0 304.390 3.219 50 30 DGEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccc3ccccc32)cc1 ZINC000004685157 523369724 /nfs/dbraw/zinc/36/97/24/523369724.db2.gz QSBAPHLSYRXZBA-UHFFFAOYSA-N 1 0 320.348 3.326 50 30 DGEARO COc1ccc(C(=O)C[n+]2ccc(-c3ccc(C)cc3)nc2)cc1 ZINC000006277689 523592852 /nfs/dbraw/zinc/59/28/52/523592852.db2.gz QZDLPLJUJZSNBU-UHFFFAOYSA-N 1 0 319.384 3.236 50 30 DGEARO COc1ccc(C(=O)C[n+]2ccc(-c3ccccc3C)nc2)cc1 ZINC000006319283 523594486 /nfs/dbraw/zinc/59/44/86/523594486.db2.gz NJFOUQPNCQKBRX-UHFFFAOYSA-N 1 0 319.384 3.236 50 30 DGEARO C[C@@H](CC(C)(C)C#N)[NH2+]C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000864088073 621735580 /nfs/dbraw/zinc/73/55/80/621735580.db2.gz XAGZZAVGODBHSB-KBPBESRZSA-N 1 0 309.454 3.161 50 30 DGEARO Cc1ccccc1NC(=[NH2+])NC[C@H](C)N1CCc2ccccc2C1 ZINC000095948335 657492584 /nfs/dbraw/zinc/49/25/84/657492584.db2.gz IKUVYHNCFOWBLN-INIZCTEOSA-N 1 0 322.456 3.168 50 30 DGEARO Cc1c[nH+]c(C2CC2)n1[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581808512 1092281277 /nfs/dbraw/zinc/28/12/77/1092281277.db2.gz XGOIQDCEQCYVAE-KRWDZBQOSA-N 1 0 320.396 3.028 50 30 DGEARO N#Cc1cc(C[N@H+](C[C@@H]2CCCO2)[C@@H]2CCSC2)ccc1F ZINC000089952657 185271583 /nfs/dbraw/zinc/27/15/83/185271583.db2.gz SJKIBMATILFUHT-CVEARBPZSA-N 1 0 320.433 3.184 50 30 DGEARO N#Cc1cccnc1N[C@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000072458190 191172338 /nfs/dbraw/zinc/17/23/38/191172338.db2.gz YUHFFLGSIXTBTO-IBGZPJMESA-N 1 0 320.440 3.462 50 30 DGEARO C[NH+](C)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N ZINC000004301906 181094439 /nfs/dbraw/zinc/09/44/39/181094439.db2.gz RAGRANDXUKZFKB-UHFFFAOYSA-N 1 0 304.781 3.230 50 30 DGEARO C=CC[NH2+]Cc1cc(Br)c(OCC=C)c(OC)c1 ZINC000004840261 181160836 /nfs/dbraw/zinc/16/08/36/181160836.db2.gz XQVMOUPPTABFSV-UHFFFAOYSA-N 1 0 312.207 3.298 50 30 DGEARO CC(C)[NH+](CC#CCNC(=O)c1cc2ccccc2o1)C(C)C ZINC000075164485 191436571 /nfs/dbraw/zinc/43/65/71/191436571.db2.gz MEDNWGQYKJIEOV-UHFFFAOYSA-N 1 0 312.413 3.285 50 30 DGEARO Cc1ccccc1-c1cc[n+](CC(=O)c2ccc(F)cc2)cn1 ZINC000005712075 181275569 /nfs/dbraw/zinc/27/55/69/181275569.db2.gz SSYGKJGOKNJCBA-UHFFFAOYSA-N 1 0 307.348 3.367 50 30 DGEARO C=CCOc1c(Br)cc(C[NH2+]C2CC2)cc1OC ZINC000006697823 181371589 /nfs/dbraw/zinc/37/15/89/181371589.db2.gz SRUANNCZZVFYKY-UHFFFAOYSA-N 1 0 312.207 3.275 50 30 DGEARO N#Cc1ccnc(N2C[C@H]3CC[C@H](C[N@H+]3Cc3ccccc3)C2)c1 ZINC000092065207 193151007 /nfs/dbraw/zinc/15/10/07/193151007.db2.gz DREGJQSGEJJJAF-RTBURBONSA-N 1 0 318.424 3.054 50 30 DGEARO N#Cc1cccc(N2C[C@H]3CC[C@H](C[N@H+]3Cc3ccccc3)C2)n1 ZINC000095381322 193440000 /nfs/dbraw/zinc/44/00/00/193440000.db2.gz LDJBGGWSTGFNOO-IEBWSBKVSA-N 1 0 318.424 3.054 50 30 DGEARO N#Cc1cccc(C(=O)Nc2cccc(C[NH+]3CCCC3)c2)c1 ZINC000040086937 183031901 /nfs/dbraw/zinc/03/19/01/183031901.db2.gz PQOQBTSASDSXRQ-UHFFFAOYSA-N 1 0 305.381 3.406 50 30 DGEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1ccccc1 ZINC000040554980 183101602 /nfs/dbraw/zinc/10/16/02/183101602.db2.gz FREYMPQDOPNHDX-UHFFFAOYSA-N 1 0 322.412 3.154 50 30 DGEARO CS[C@@H]1CCC[C@H]1[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000110646532 194345793 /nfs/dbraw/zinc/34/57/93/194345793.db2.gz GMAUTBLCPQHLID-HZPDHXFCSA-N 1 0 317.458 3.103 50 30 DGEARO C[C@H](c1ccc2ccccc2c1)[N@H+](CC(=O)NCCC#N)C1CC1 ZINC000058201646 184087145 /nfs/dbraw/zinc/08/71/45/184087145.db2.gz DTADWQIZDNUIAI-OAHLLOKOSA-N 1 0 321.424 3.395 50 30 DGEARO C=CCc1cc(CN2CCN(c3cc[nH+]cc3)CC2)ccc1OC ZINC000065373609 184330779 /nfs/dbraw/zinc/33/07/79/184330779.db2.gz NIXKZOCSKOXVIJ-UHFFFAOYSA-N 1 0 323.440 3.141 50 30 DGEARO N#CCC[C@H]([NH2+]C1CCC2(CC1)OCCO2)c1ccccc1 ZINC000156840974 197144611 /nfs/dbraw/zinc/14/46/11/197144611.db2.gz IPPLVJVOSIFNDT-KRWDZBQOSA-N 1 0 300.402 3.307 50 30 DGEARO Cc1nn(C)c(C)c1[C@@H]1OCC[C@H]1C[NH2+]CC(C)(C)CCC#N ZINC000076042689 400628985 /nfs/dbraw/zinc/62/89/85/400628985.db2.gz HMXAWNMUSPLGOI-DOTOQJQBSA-N 1 0 318.465 3.034 50 30 DGEARO CC(C)(C)OC(=O)[C@@H]1[C@@H](CN(CC#N)C2CCCC2)C1(C)C ZINC000170616049 400765915 /nfs/dbraw/zinc/76/59/15/400765915.db2.gz NMFVTFFTTKYTFS-CABCVRRESA-N 1 0 306.450 3.368 50 30 DGEARO CC(C)c1cc(NCC[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000000551384 276047781 /nfs/dbraw/zinc/04/77/81/276047781.db2.gz MMYPLMVLRKRNFO-UHFFFAOYSA-N 1 0 321.428 3.456 50 30 DGEARO CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CC[NH+](C)C ZINC000000073584 431118918 /nfs/dbraw/zinc/11/89/18/431118918.db2.gz CIPGQDINWBZFFK-UHFFFAOYSA-N 1 0 322.408 3.047 50 30 DGEARO CC[NH+](CC)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000142829 431133637 /nfs/dbraw/zinc/13/36/37/431133637.db2.gz LPQKCZLKPZYUGW-LLVKDONJSA-N 1 0 305.447 3.025 50 30 DGEARO C=CCOc1ccccc1C[N@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000002893868 431276453 /nfs/dbraw/zinc/27/64/53/431276453.db2.gz OHOMNOQXIKBNGR-INIZCTEOSA-N 1 0 303.402 3.027 50 30 DGEARO N#Cc1ccc(C[NH2+]C[C@H](O)c2ccccc2C(F)(F)F)cc1 ZINC000071832863 431294346 /nfs/dbraw/zinc/29/43/46/431294346.db2.gz BQGJVLDJRKYHJZ-INIZCTEOSA-N 1 0 320.314 3.400 50 30 DGEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1 ZINC000071831071 431294683 /nfs/dbraw/zinc/29/46/83/431294683.db2.gz XOACCHYSIPRFDQ-MRXNPFEDSA-N 1 0 321.424 3.246 50 30 DGEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccnc1 ZINC000004785808 431300032 /nfs/dbraw/zinc/30/00/32/431300032.db2.gz PWDOPTJOMBQTSY-NCUBORBFSA-N 1 0 323.487 3.249 50 30 DGEARO CC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1 ZINC000007828440 431364401 /nfs/dbraw/zinc/36/44/01/431364401.db2.gz FWABLIHOHIADAL-UHFFFAOYSA-N 1 0 321.424 3.330 50 30 DGEARO C=CCOc1ccc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000008704601 431405668 /nfs/dbraw/zinc/40/56/68/431405668.db2.gz YLLWMGWHCTYUEZ-MRXNPFEDSA-N 1 0 319.368 3.098 50 30 DGEARO C=CCN1CC[N@@H+](Cc2ccc(CC(C)C)cc2)CCC1=O ZINC000011870616 431483812 /nfs/dbraw/zinc/48/38/12/431483812.db2.gz SYXWMJYTMBUAAQ-UHFFFAOYSA-N 1 0 300.446 3.105 50 30 DGEARO C=CCCCN(C)C(=O)NC1CC[NH+](CC2CCCC2)CC1 ZINC000076953658 431564085 /nfs/dbraw/zinc/56/40/85/431564085.db2.gz CHHPUMDPVODJKK-UHFFFAOYSA-N 1 0 307.482 3.249 50 30 DGEARO CC(C)[N@@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000025305953 431652302 /nfs/dbraw/zinc/65/23/02/431652302.db2.gz RLKYYARBSAXETE-LJQANCHMSA-N 1 0 324.424 3.209 50 30 DGEARO C[C@@H]1CCc2c(C#N)c(NC(=O)C[NH2+]C(C)(C)C)sc2C1 ZINC000016473685 431613535 /nfs/dbraw/zinc/61/35/35/431613535.db2.gz FGROSWPDJWXFFN-SNVBAGLBSA-N 1 0 305.447 3.071 50 30 DGEARO C[N@H+](Cc1ccc(C(=O)NC2CC2)cc1)Cc1cccc(C#N)c1 ZINC000027289170 431686727 /nfs/dbraw/zinc/68/67/27/431686727.db2.gz PXOLMDRPDPLMTD-UHFFFAOYSA-N 1 0 319.408 3.082 50 30 DGEARO CC(C)c1nc(C#N)c(NC[C@H](c2cccs2)[NH+](C)C)o1 ZINC000027793394 431694166 /nfs/dbraw/zinc/69/41/66/431694166.db2.gz OLTYSIXCPUWEJB-GFCCVEGCSA-N 1 0 304.419 3.446 50 30 DGEARO N#Cc1ccc(NC(=O)CC[NH+]2C[C@H]3CCC[C@@H]3C2)cc1Cl ZINC000153343348 432400442 /nfs/dbraw/zinc/40/04/42/432400442.db2.gz XBQZCHYXUILZNB-ZIAGYGMSSA-N 1 0 317.820 3.272 50 30 DGEARO Cc1ccc([C@@H]2C[C@H](C)[N@@H+](CCCC(=O)NC(N)=O)C2)cc1 ZINC000328587685 434285150 /nfs/dbraw/zinc/28/51/50/434285150.db2.gz FENXAFKHGBYQNH-DZGCQCFKSA-N 1 0 303.406 3.402 50 30 DGEARO CC[C@@H](CC#N)[NH2+]C[C@H]1CCCCN(C(=O)OC(C)(C)C)C1 ZINC000583651177 435243774 /nfs/dbraw/zinc/24/37/74/435243774.db2.gz IRFSMJVMAYNHSB-CABCVRRESA-N 1 0 309.454 3.305 50 30 DGEARO CC[C@H](CC#N)[NH2+]C[C@H]1CCCCN(C(=O)OC(C)(C)C)C1 ZINC000583651183 435244030 /nfs/dbraw/zinc/24/40/30/435244030.db2.gz IRFSMJVMAYNHSB-HUUCEWRRSA-N 1 0 309.454 3.305 50 30 DGEARO CC[C@@H](CC#N)[NH2+]C[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1 ZINC000583651182 435244472 /nfs/dbraw/zinc/24/44/72/435244472.db2.gz IRFSMJVMAYNHSB-GJZGRUSLSA-N 1 0 309.454 3.305 50 30 DGEARO C[N@@H+]1CCCC[C@@H]1CCN1CCC(C#N)(c2ccccc2)CC1 ZINC000299773967 334258052 /nfs/dbraw/zinc/25/80/52/334258052.db2.gz HAWKMFCJENWZET-LJQANCHMSA-N 1 0 311.473 3.418 50 30 DGEARO C#CC[NH+]1CCC(C(=O)N(Cc2ccccc2)CC2CCC2)CC1 ZINC000058419660 518266168 /nfs/dbraw/zinc/26/61/68/518266168.db2.gz QXCGVLNJUFARFZ-UHFFFAOYSA-N 1 0 324.468 3.161 50 30 DGEARO C[NH+]=C(NCc1csc(C2CC2)n1)N[C@H](C)c1ccc(C)o1 ZINC000085056360 518570132 /nfs/dbraw/zinc/57/01/32/518570132.db2.gz LNJXVEIRPKBBTN-LLVKDONJSA-N 1 0 318.446 3.348 50 30 DGEARO C=CCN(Cc1ccccc1C)C(=O)[C@H]([NH3+])C1CCCCC1 ZINC000055368936 518786264 /nfs/dbraw/zinc/78/62/64/518786264.db2.gz PVKPWUVNBJFRTQ-GOSISDBHSA-N 1 0 300.446 3.417 50 30 DGEARO C=CCc1cccc(Cl)c1OCCCC[NH+]1CCN(C)CC1 ZINC000020653257 519142423 /nfs/dbraw/zinc/14/24/23/519142423.db2.gz MUDSLXWNGAQEOJ-UHFFFAOYSA-N 1 0 322.880 3.475 50 30 DGEARO CC#CC[N@@H+]1CCC=C(CCNC(=O)c2ccccc2Cl)C1 ZINC000065404760 519341958 /nfs/dbraw/zinc/34/19/58/519341958.db2.gz YZQMQJQJUJWKEQ-UHFFFAOYSA-N 1 0 316.832 3.115 50 30 DGEARO [NH2+]=C(NC[C@@H](c1ccco1)N1CCCCC1)Nc1ccccc1 ZINC000057752072 526813275 /nfs/dbraw/zinc/81/32/75/526813275.db2.gz PXRPQJXZZFCZHN-INIZCTEOSA-N 1 0 312.417 3.043 50 30 DGEARO C[NH+](C)[C@H](CNc1cccc([N+](=O)[O-])c1C#N)c1ccccc1 ZINC000083847793 545780265 /nfs/dbraw/zinc/78/02/65/545780265.db2.gz XVMGJVMFVGRKSF-QGZVFWFLSA-N 1 0 310.357 3.181 50 30 DGEARO C[NH+]=C(NCCc1cc(Cl)cc(Cl)c1)N1CCCC1 ZINC000095947707 657492650 /nfs/dbraw/zinc/49/26/50/657492650.db2.gz ZWACOKQLDJEEJO-UHFFFAOYSA-N 1 0 300.233 3.207 50 30 DGEARO CC(C)Cc1ccc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)s1 ZINC000072168447 191066622 /nfs/dbraw/zinc/06/66/22/191066622.db2.gz JSVDHUXLZFEZOM-UHFFFAOYSA-N 1 0 312.442 3.108 50 30 DGEARO Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1CCOc1cccc(C#N)c1 ZINC000072253582 191087332 /nfs/dbraw/zinc/08/73/32/191087332.db2.gz CIKYHMLYWZLCFF-GOSISDBHSA-N 1 0 324.428 3.125 50 30 DGEARO CC(C)c1nc(C#N)c(NC[C@H](c2ccsc2)[NH+](C)C)o1 ZINC000072427641 191161669 /nfs/dbraw/zinc/16/16/69/191161669.db2.gz QXSNPTBPLBVAQH-CYBMUJFWSA-N 1 0 304.419 3.446 50 30 DGEARO Cc1c(C[N@@H+]2CCC[C@@H](C(=O)c3ccccc3)C2)cc(C#N)n1C ZINC000072457045 191173293 /nfs/dbraw/zinc/17/32/93/191173293.db2.gz FYBSOIBWPCMKPG-QGZVFWFLSA-N 1 0 321.424 3.300 50 30 DGEARO CCc1cc[n+](CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000003338937 181008341 /nfs/dbraw/zinc/00/83/41/181008341.db2.gz WQYMDWYSCOSPRP-UHFFFAOYSA-O 1 0 310.204 3.482 50 30 DGEARO CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OCC ZINC000004349169 181101313 /nfs/dbraw/zinc/10/13/13/181101313.db2.gz XANIXWWKHUPJAN-UHFFFAOYSA-N 1 0 302.438 3.238 50 30 DGEARO CC[NH+](CC)Cc1cccc(C(=O)Nc2ncc(C#N)s2)c1 ZINC000067954929 432047432 /nfs/dbraw/zinc/04/74/32/432047432.db2.gz RQCIKBGSOJLBEB-UHFFFAOYSA-N 1 0 314.414 3.109 50 30 DGEARO C=CCc1ccc(OCCOCC[NH2+]CCCC)c(OC)c1 ZINC000005042597 181195409 /nfs/dbraw/zinc/19/54/09/181195409.db2.gz CSHAXZZPEKPKQK-UHFFFAOYSA-N 1 0 307.434 3.209 50 30 DGEARO COc1ccc(C(=O)[C@@H](C)[n+]2ccccc2-c2ccccn2)cc1 ZINC000005128414 181207030 /nfs/dbraw/zinc/20/70/30/181207030.db2.gz FAISXUMSSUQJRT-OAHLLOKOSA-N 1 0 319.384 3.489 50 30 DGEARO COc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)c(OC)c1 ZINC000006279281 181325718 /nfs/dbraw/zinc/32/57/18/181325718.db2.gz QAFPBRZRAONOGW-UHFFFAOYSA-N 1 0 322.384 3.336 50 30 DGEARO C=CCc1cc(Cl)ccc1OCCCC[NH2+]CCN(C)C ZINC000020418780 182216101 /nfs/dbraw/zinc/21/61/01/182216101.db2.gz FJOADDUBSIAQNU-UHFFFAOYSA-N 1 0 310.869 3.379 50 30 DGEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1C[NH+](C)C ZINC000024812572 182391241 /nfs/dbraw/zinc/39/12/41/182391241.db2.gz CEKMGCITFXZHEE-AWEZNQCLSA-N 1 0 323.396 3.026 50 30 DGEARO C=CCC[C@@H](C)[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000095459867 335036557 /nfs/dbraw/zinc/03/65/57/335036557.db2.gz RBXWSOMQIXSWBT-OAHLLOKOSA-N 1 0 320.864 3.381 50 30 DGEARO N#Cc1cccc(C[NH2+]C[C@H](c2ccccc2)N2CCCC2)c1 ZINC000048333690 183646119 /nfs/dbraw/zinc/64/61/19/183646119.db2.gz NLAWAGAXNATGME-HXUWFJFHSA-N 1 0 305.425 3.485 50 30 DGEARO Cc1ncccc1C[NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351761 194259670 /nfs/dbraw/zinc/25/96/70/194259670.db2.gz MOCHXRMOHSIFNR-QGZVFWFLSA-N 1 0 324.403 3.159 50 30 DGEARO COc1ccccc1[C@H](C)[NH2+][C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000057679365 184046156 /nfs/dbraw/zinc/04/61/56/184046156.db2.gz DTWJPDQTCYPAQU-KBPBESRZSA-N 1 0 323.396 3.245 50 30 DGEARO COc1ccc(C(=O)C2CC[NH+]([C@H]3CC[C@H](C#N)C3)CC2)cc1 ZINC000225846246 256597673 /nfs/dbraw/zinc/59/76/73/256597673.db2.gz LNNLSNUONWFIIR-YOEHRIQHSA-N 1 0 312.413 3.282 50 30 DGEARO C[C@@H]([NH2+][C@@H](C)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)N(C)C ZINC000328587177 533501758 /nfs/dbraw/zinc/50/17/58/533501758.db2.gz CWELDEDXLIUPFA-LSDHHAIUSA-N 1 0 321.424 3.353 50 30 DGEARO COc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4[NH+]=C3C2)cc1 ZINC000005342765 277927310 /nfs/dbraw/zinc/92/73/10/277927310.db2.gz QYPRBYLRUZASNE-JCGIZDLHSA-N 1 0 324.424 3.381 50 30 DGEARO CC(=O)ON1[C@@H](c2ccccc2)[N+](=O)C(c2ccccc2)C1(C)C ZINC000005003347 278220182 /nfs/dbraw/zinc/22/01/82/278220182.db2.gz ZRAMCYVRXQQHPT-SFHVURJKSA-N 1 0 324.380 3.257 50 30 DGEARO CCC[NH+](CC#C[C@](O)(c1ccccc1)c1cccnc1)CCC ZINC000002270262 431247876 /nfs/dbraw/zinc/24/78/76/431247876.db2.gz KZOADQRVVFSXQY-NRFANRHFSA-N 1 0 322.452 3.443 50 30 DGEARO O=C(C[n+]1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1 ZINC000003362841 431293585 /nfs/dbraw/zinc/29/35/85/431293585.db2.gz SNUKCDAWOQCQOY-UHFFFAOYSA-O 1 0 315.702 3.285 50 30 DGEARO C=C(C)C[NH+]1CCC(NC(=O)N(C)Cc2ccc(C)s2)CC1 ZINC000071879941 431306078 /nfs/dbraw/zinc/30/60/78/431306078.db2.gz WJXVYMMWSDIKON-UHFFFAOYSA-N 1 0 321.490 3.238 50 30 DGEARO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)Cc1ccccc1 ZINC000008755885 431410901 /nfs/dbraw/zinc/41/09/01/431410901.db2.gz IJDWJUGPXRADCB-MRXNPFEDSA-N 1 0 313.445 3.192 50 30 DGEARO N#Cc1cccnc1N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000022097546 431631517 /nfs/dbraw/zinc/63/15/17/431631517.db2.gz PCDCJXIMXWGVBM-UHFFFAOYSA-N 1 0 303.369 3.214 50 30 DGEARO N#Cc1ccccc1CN1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000028170651 431700097 /nfs/dbraw/zinc/70/00/97/431700097.db2.gz ZCGQARZHQUMASS-UHFFFAOYSA-N 1 0 323.415 3.405 50 30 DGEARO Cc1nc(C#N)c(NC[C@H](c2cccs2)[NH+]2CCCC2)o1 ZINC000027992906 431701036 /nfs/dbraw/zinc/70/10/36/431701036.db2.gz SXULJHAVPPESCC-CYBMUJFWSA-N 1 0 302.403 3.165 50 30 DGEARO C[N@H+](CC(=O)Nc1cccc(C#N)c1)[C@H]1CCc2ccccc21 ZINC000029482715 431724688 /nfs/dbraw/zinc/72/46/88/431724688.db2.gz UHQFARDEUURQOO-SFHVURJKSA-N 1 0 305.381 3.116 50 30 DGEARO C=C(Cl)COc1ccc([C@@H](C)[NH2+]Cc2cnn(C)c2)cc1 ZINC000095967414 431928870 /nfs/dbraw/zinc/92/88/70/431928870.db2.gz VCVYQPCCEMOBRA-CYBMUJFWSA-N 1 0 305.809 3.402 50 30 DGEARO C#CC[NH+]1CCC(C(=O)N2[C@H](C)C[C@H](c3ccccc3)[C@@H]2C)CC1 ZINC000096423454 431947582 /nfs/dbraw/zinc/94/75/82/431947582.db2.gz JBXSNUZRMWUHFQ-UWVAXJGDSA-N 1 0 324.468 3.125 50 30 DGEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@@H](O)c1c(F)cccc1F ZINC000051322620 431950700 /nfs/dbraw/zinc/95/07/00/431950700.db2.gz BCUAVSOLNGHVSU-MRXNPFEDSA-N 1 0 302.324 3.002 50 30 DGEARO Cc1csc(CN(C)CCCOc2cccc(C#N)c2)n1 ZINC000096476119 431951903 /nfs/dbraw/zinc/95/19/03/431951903.db2.gz QHAZPCHHFWQBSC-UHFFFAOYSA-N 1 0 301.415 3.224 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2cnn(-c3ccc(F)cc3F)c2)c1 ZINC000052120356 431954747 /nfs/dbraw/zinc/95/47/47/431954747.db2.gz OUXMEROJIBBPDU-UHFFFAOYSA-N 1 0 324.334 3.312 50 30 DGEARO C[N@@H+](Cc1ccc(C#N)cc1Br)CC1CCOCC1 ZINC000097047186 431957688 /nfs/dbraw/zinc/95/76/88/431957688.db2.gz FVKSKUYFKFKYRS-UHFFFAOYSA-N 1 0 323.234 3.179 50 30 DGEARO N#CCc1ccc(NC2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000097139339 431962509 /nfs/dbraw/zinc/96/25/09/431962509.db2.gz ITNSWLNMJNGBBR-UHFFFAOYSA-N 1 0 306.413 3.224 50 30 DGEARO C=CCn1cc(C[N@@H+](Cc2ccsc2)[C@@H](CC)CO)c(C)n1 ZINC000055386548 431981091 /nfs/dbraw/zinc/98/10/91/431981091.db2.gz TVVKSARWAPTUTB-KRWDZBQOSA-N 1 0 319.474 3.212 50 30 DGEARO Clc1ccc(CSc2nncn2[NH+]=C[C@H]2CCOC2)cc1 ZINC000254430619 432403189 /nfs/dbraw/zinc/40/31/89/432403189.db2.gz WUBZDHXCAJZZDN-GFCCVEGCSA-N 1 0 322.821 3.094 50 30 DGEARO CCOC(=O)N(C)C1CC[NH+]([C@@H](C)c2cccc(C#N)c2)CC1 ZINC000225457389 432691809 /nfs/dbraw/zinc/69/18/09/432691809.db2.gz GOUARIPQWNIDHF-AWEZNQCLSA-N 1 0 315.417 3.172 50 30 DGEARO C[C@@H]1C[C@H]2CCCC[C@H]2[N@@H+]1CC(=O)N(C)C1(C#N)CCCCC1 ZINC000242273508 432818293 /nfs/dbraw/zinc/81/82/93/432818293.db2.gz YDFUSFAXXTWTHM-BRWVUGGUSA-N 1 0 317.477 3.324 50 30 DGEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1cccc2ccccc21 ZINC000299771442 433380841 /nfs/dbraw/zinc/38/08/41/433380841.db2.gz XDXMVCVAKRLRNK-SFHVURJKSA-N 1 0 308.425 3.497 50 30 DGEARO C=CCC(=O)NCC1CC[NH+](Cc2ccc3occc3c2)CC1 ZINC000067654789 518686836 /nfs/dbraw/zinc/68/68/36/518686836.db2.gz MKAHLQAIQBMGEU-UHFFFAOYSA-N 1 0 312.413 3.337 50 30 DGEARO C=CCCC(=O)N[C@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000012573715 518697019 /nfs/dbraw/zinc/69/70/19/518697019.db2.gz UFBMQGOQJRQUTO-SFHVURJKSA-N 1 0 300.446 3.166 50 30 DGEARO C=CCC[C@H](C[N@@H+](C)Cc1cccnc1)Oc1ccc(C#N)nc1 ZINC000067688645 518721555 /nfs/dbraw/zinc/72/15/55/518721555.db2.gz XGSVXCBHXORPED-LJQANCHMSA-N 1 0 322.412 3.194 50 30 DGEARO C=CC[NH+]1CCC(NC(=O)N(C)[C@@H](C)c2ccccc2F)CC1 ZINC000072270225 518859908 /nfs/dbraw/zinc/85/99/08/518859908.db2.gz NLUVWPRICOFVIG-AWEZNQCLSA-N 1 0 319.424 3.179 50 30 DGEARO C=CCc1cc(C)c(OCCCC[NH+]2CCN(C)CC2)c(C)c1 ZINC000020639776 519129519 /nfs/dbraw/zinc/12/95/19/519129519.db2.gz RRSNHTPVUJMQBG-UHFFFAOYSA-N 1 0 316.489 3.438 50 30 DGEARO C=CCn1cc(CN(C)CCC[NH+]2CCCCCC2)c(C)n1 ZINC000055226059 519275893 /nfs/dbraw/zinc/27/58/93/519275893.db2.gz HBBYIZJQQPSHNT-UHFFFAOYSA-N 1 0 304.482 3.075 50 30 DGEARO CCOC(=O)[C@H]1CCC[N@H+](CCC(=O)Nc2cccc(C)c2)C1 ZINC000082138146 521298930 /nfs/dbraw/zinc/29/89/30/521298930.db2.gz NSJXBABFOYQLBM-HNNXBMFYSA-N 1 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/nfs/dbraw/zinc/83/82/11/1091838211.db2.gz ZKGRYDZNQICLKT-SFHVURJKSA-N 1 0 312.438 3.214 50 30 DGEARO C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1 ZINC000036100366 119368733 /nfs/dbraw/zinc/36/87/33/119368733.db2.gz IYBZGFWLQKOJMY-GOSISDBHSA-N 1 0 321.461 3.107 50 30 DGEARO C=C(C)CN1CCC([NH2+][C@@H](C)Cc2ccccc2OC)CC1 ZINC000095422049 185360639 /nfs/dbraw/zinc/36/06/39/185360639.db2.gz BAYPAWVEHVFSGO-INIZCTEOSA-N 1 0 302.462 3.256 50 30 DGEARO N#Cc1ccc(F)c(C[N@H+](C[C@H]2CCCO2)[C@@H]2CCSC2)c1 ZINC000095444982 185367332 /nfs/dbraw/zinc/36/73/32/185367332.db2.gz LINYSSZDXIRISD-HZPDHXFCSA-N 1 0 320.433 3.184 50 30 DGEARO CCn1cc(C[N@@H+]2CCCN(c3ccccc3C)CC2)cc1C#N ZINC000072152168 191058306 /nfs/dbraw/zinc/05/83/06/191058306.db2.gz HLGMUGJFYKAIHO-UHFFFAOYSA-N 1 0 322.456 3.400 50 30 DGEARO N#C[C@@H]1CC[C@H]([NH+]2CCC(CN3CCc4ccccc43)CC2)C1 ZINC000225677747 186288943 /nfs/dbraw/zinc/28/89/43/186288943.db2.gz QWVWECKROXZVOQ-MJGOQNOKSA-N 1 0 309.457 3.453 50 30 DGEARO COc1ccc(C(=O)C[n+]2cccc3cc(OC)ccc32)cc1 ZINC000002260724 180917067 /nfs/dbraw/zinc/91/70/67/180917067.db2.gz RJVQFWBGLSECHP-UHFFFAOYSA-N 1 0 308.357 3.027 50 30 DGEARO CCc1ccc(C(=O)/C=C/[n+]2ccc(N3CCCC3)cc2)cc1 ZINC000004276993 181091589 /nfs/dbraw/zinc/09/15/89/181091589.db2.gz PZQONYGRVFDMLW-LFIBNONCSA-N 1 0 307.417 3.490 50 30 DGEARO Cc1cc(F)cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)c1 ZINC000067869253 432044153 /nfs/dbraw/zinc/04/41/53/432044153.db2.gz KHGBJOIKZREQJD-XJKSGUPXSA-N 1 0 322.387 3.341 50 30 DGEARO N#Cc1cnc(NC(=O)c2cccc(C[N@H+]3CC=CCC3)c2)s1 ZINC000067895966 432045859 /nfs/dbraw/zinc/04/58/59/432045859.db2.gz CBBNJMODOPSYNU-UHFFFAOYSA-N 1 0 324.409 3.029 50 30 DGEARO CCOc1ccc(C(=O)C[n+]2ccc(C(F)(F)F)cc2)cc1 ZINC000005593042 181261632 /nfs/dbraw/zinc/26/16/32/181261632.db2.gz HKLDGXIMBQLVPX-UHFFFAOYSA-N 1 0 310.295 3.275 50 30 DGEARO COc1ccccc1[C@H](C)[NH2+][C@H](C)C(=O)Nc1ccccc1C#N ZINC000057679406 184046069 /nfs/dbraw/zinc/04/60/69/184046069.db2.gz VLNSERAETLKFLW-UONOGXRCSA-N 1 0 323.396 3.245 50 30 DGEARO C[C@@H]([NH2+]CC(=O)NC1(C#N)CCCC1)c1ccc(F)c(Cl)c1 ZINC000095984585 256550359 /nfs/dbraw/zinc/55/03/59/256550359.db2.gz LWLXCKYPOKKULS-LLVKDONJSA-N 1 0 323.799 3.082 50 30 DGEARO CC[C@H](CC#N)[NH2+][C@@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1 ZINC000400978790 400289932 /nfs/dbraw/zinc/28/99/32/400289932.db2.gz UBXHFGUEEUGSNN-ZJIFWQFVSA-N 1 0 321.465 3.304 50 30 DGEARO OC(C#CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1 ZINC000001228056 431216898 /nfs/dbraw/zinc/21/68/98/431216898.db2.gz MGWAMKURIHGGNO-UHFFFAOYSA-N 1 0 305.421 3.412 50 30 endogenous,in-man DGEARO CC[NH+](CC)CC#C[C@@](O)(c1ccccc1)c1cccc(F)c1 ZINC000002270514 431248092 /nfs/dbraw/zinc/24/80/92/431248092.db2.gz AMRGNGVPYMRCEU-HXUWFJFHSA-N 1 0 311.400 3.407 50 30 DGEARO N#Cc1ccc(C[NH2+]C[C@@H](O)c2ccccc2C(F)(F)F)cc1 ZINC000071832862 431296498 /nfs/dbraw/zinc/29/64/98/431296498.db2.gz BQGJVLDJRKYHJZ-MRXNPFEDSA-N 1 0 320.314 3.400 50 30 DGEARO Cc1cc(C)c[n+](CC(=O)c2ccc(Br)cc2)c1 ZINC000002848720 431272738 /nfs/dbraw/zinc/27/27/38/431272738.db2.gz DXSPVJLWRWPSCY-UHFFFAOYSA-N 1 0 305.195 3.236 50 30 DGEARO N#Cc1ccc(-c2ccccn2)nc1SCC[NH+]1CCCC1 ZINC000008783392 431415322 /nfs/dbraw/zinc/41/53/22/431415322.db2.gz BYJFWQJIAPDFJB-UHFFFAOYSA-N 1 0 310.426 3.203 50 30 DGEARO C=CC[NH2+]Cc1cc(Br)cc(OC)c1OCC ZINC000010474995 431464454 /nfs/dbraw/zinc/46/44/54/431464454.db2.gz ATSOKHBNQYLNMP-UHFFFAOYSA-N 1 0 300.196 3.132 50 30 DGEARO C[C@@H]([NH2+][C@@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N ZINC000012797154 431528882 /nfs/dbraw/zinc/52/88/82/431528882.db2.gz GBSSVCRAIKIJOR-FZKQIMNGSA-N 1 0 305.381 3.162 50 30 DGEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccccc1 ZINC000013303519 431552155 /nfs/dbraw/zinc/55/21/55/431552155.db2.gz DDQUYAAJJUSUTM-UHFFFAOYSA-N 1 0 303.385 3.272 50 30 DGEARO CC(C)(C[NH2+]Cc1cccc(C#N)c1)N1CCc2ccccc2C1 ZINC000045822302 431889834 /nfs/dbraw/zinc/88/98/34/431889834.db2.gz KJJDSAPJOTVWFZ-UHFFFAOYSA-N 1 0 319.452 3.485 50 30 DGEARO N#Cc1cccnc1N1C[C@H]2CC[C@H](C[N@H+]2Cc2ccccc2)C1 ZINC000091656815 431905227 /nfs/dbraw/zinc/90/52/27/431905227.db2.gz GTXWHZBBXXBGPY-IEBWSBKVSA-N 1 0 318.424 3.054 50 30 DGEARO C=CC[N@@H+]1CC[C@H](CNC(=O)CC23CC4CC(CC(C4)C2)C3)C1 ZINC000055099101 431976228 /nfs/dbraw/zinc/97/62/28/431976228.db2.gz DFSHWFWZSPTAQY-HWWITLHISA-N 1 0 316.489 3.217 50 30 DGEARO C[N@@H+](Cc1cccc(C#N)c1)C[C@H](O)c1c(F)cccc1F ZINC000051322618 431950975 /nfs/dbraw/zinc/95/09/75/431950975.db2.gz BCUAVSOLNGHVSU-INIZCTEOSA-N 1 0 302.324 3.002 50 30 DGEARO COc1cc(C(=O)/C=C\c2ccc(-n3ccnc3)cc2)ccc1O ZINC000096843654 431956146 /nfs/dbraw/zinc/95/61/46/431956146.db2.gz SMQRJEDBMSMVQN-YWEYNIOJSA-N 1 0 320.348 3.483 50 30 DGEARO Cc1cc(C)c(C#N)c(NCC[N@@H+]2CCc3ccccc3C2)n1 ZINC000097150698 431963506 /nfs/dbraw/zinc/96/35/06/431963506.db2.gz ZMZNDEMNYLZFGN-UHFFFAOYSA-N 1 0 306.413 3.040 50 30 DGEARO COc1ccccc1C[NH+]1CCC(Nc2ncccc2C#N)CC1 ZINC000054125262 431968124 /nfs/dbraw/zinc/96/81/24/431968124.db2.gz LANUEZGGQKQGRF-UHFFFAOYSA-N 1 0 322.412 3.038 50 30 DGEARO Cc1ccc(C[NH+]=C(Nc2ccccc2)N2CCN(C)CC2)cc1 ZINC000005541076 331491901 /nfs/dbraw/zinc/49/19/01/331491901.db2.gz FHENVOUBMZMQCP-UHFFFAOYSA-N 1 0 322.456 3.020 50 30 DGEARO C=CCCC(=O)N(Cc1ccccc1F)C1CC[NH+](C)CC1 ZINC000068113697 518691524 /nfs/dbraw/zinc/69/15/24/518691524.db2.gz BMEZPHWYFWVRQZ-UHFFFAOYSA-N 1 0 304.409 3.215 50 30 DGEARO C=CCN(Cc1cccc(OC)c1)C(=O)[C@H]1CCCCC[N@@H+]1C ZINC000055359300 518784966 /nfs/dbraw/zinc/78/49/66/518784966.db2.gz SEYCZHZPTXOQIL-GOSISDBHSA-N 1 0 316.445 3.084 50 30 DGEARO C=CCc1cc(Cl)ccc1OCCCN1CC[NH+](CC)CC1 ZINC000020390150 519132023 /nfs/dbraw/zinc/13/20/23/519132023.db2.gz ICSSTEDNZXNWPN-UHFFFAOYSA-N 1 0 322.880 3.475 50 30 DGEARO C=CCc1cccc(Cl)c1OCCN1CC[NH+](CC)CC1 ZINC000020390532 519142778 /nfs/dbraw/zinc/14/27/78/519142778.db2.gz IZGNZBSTFDQGGP-UHFFFAOYSA-N 1 0 308.853 3.085 50 30 DGEARO CC(NCCC[NH2+]C1CCCCC1)=C1C(=O)CC(C)(C)CC1=O ZINC000100431839 528747386 /nfs/dbraw/zinc/74/73/86/528747386.db2.gz LKHADMSDKKNPKV-UHFFFAOYSA-N 1 0 320.477 3.121 50 30 DGEARO CC(C)c1ccc(C#N)c(N(C)CC[C@H](C)[NH+]2CCCC2)n1 ZINC001529172973 1187539296 /nfs/dbraw/zinc/53/92/96/1187539296.db2.gz KGPFLIGMEZNUIF-HNNXBMFYSA-N 1 0 300.450 3.387 50 30 DGEARO CC[C@H](CC#N)[NH2+]C[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C ZINC000585086307 1094983292 /nfs/dbraw/zinc/98/32/92/1094983292.db2.gz STDAPIFPOHXLSU-MNOVXSKESA-N 1 0 323.359 3.114 50 30 DGEARO C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1ccccc1OC ZINC000036096224 119366814 /nfs/dbraw/zinc/36/68/14/119366814.db2.gz ALBJHVKFJJPSLA-GOSISDBHSA-N 1 0 321.461 3.107 50 30 DGEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1 ZINC000095421989 185360687 /nfs/dbraw/zinc/36/06/87/185360687.db2.gz OQTVSXZPNANJPU-AMXDTQDGSA-N 1 0 316.401 3.286 50 30 DGEARO N#Cc1c(N)nc(C2CC2)cc1-c1cccn1-c1cc[nH+]cc1 ZINC000067435275 432030876 /nfs/dbraw/zinc/03/08/76/432030876.db2.gz OYFJMKYGDHKZAS-UHFFFAOYSA-N 1 0 301.353 3.266 50 30 DGEARO COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1 ZINC000003872605 181050683 /nfs/dbraw/zinc/05/06/83/181050683.db2.gz CJOFXWAVKWHTFT-XSFVSMFZSA-N 1 0 318.339 3.202 50 30 fda DGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000003831403 181047597 /nfs/dbraw/zinc/04/75/97/181047597.db2.gz LOUPRKONTZGTKE-FEBSWUBLSA-N 1 0 324.424 3.173 50 30 world DGEARO CC#CC[N@H+]1CC=C(c2cnn(Cc3cccc(OC)c3)c2)CC1 ZINC000067756205 432040000 /nfs/dbraw/zinc/04/00/00/432040000.db2.gz FUFVBQGIPPDTKW-UHFFFAOYSA-N 1 0 321.424 3.052 50 30 DGEARO Cc1cccc(NC[C@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)n1 ZINC000237749051 202346567 /nfs/dbraw/zinc/34/65/67/202346567.db2.gz ISORVXAKJQYEBL-GOSISDBHSA-N 1 0 306.413 3.196 50 30 DGEARO CC(C)Cc1nc(NCCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000006756525 181384198 /nfs/dbraw/zinc/38/41/98/181384198.db2.gz VIDOVSHTNPNIOU-UHFFFAOYSA-N 1 0 314.477 3.394 50 30 DGEARO C[NH+](C)CCNc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000006760069 181384329 /nfs/dbraw/zinc/38/43/29/181384329.db2.gz ALRCOKZMWNPEMX-UHFFFAOYSA-N 1 0 320.440 3.473 50 30 DGEARO N#Cc1ccc(N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000023075029 182346321 /nfs/dbraw/zinc/34/63/21/182346321.db2.gz SONUUTWJYAOJOR-MRXNPFEDSA-N 1 0 322.368 3.153 50 30 DGEARO N#Cc1cccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c1 ZINC000024189324 182376605 /nfs/dbraw/zinc/37/66/05/182376605.db2.gz QYRJGQAQQFJNRB-UHFFFAOYSA-N 1 0 319.408 3.084 50 30 DGEARO Cc1sc(NC(=O)NC[C@H](CC(C)C)[NH+](C)C)c(C#N)c1C ZINC000024679933 182386926 /nfs/dbraw/zinc/38/69/26/182386926.db2.gz QUBMYEIXVXWWLM-ZDUSSCGKSA-N 1 0 322.478 3.334 50 30 DGEARO N#Cc1cccc(C[NH2+]Cc2cnn(Cc3ccccc3)c2)c1 ZINC000030907650 182602008 /nfs/dbraw/zinc/60/20/08/182602008.db2.gz WPHYEWDYFIDPSY-UHFFFAOYSA-N 1 0 302.381 3.093 50 30 DGEARO C[N@H+](Cc1cn2ccccc2c1C#N)C1Cc2ccccc2C1 ZINC000058355059 184107661 /nfs/dbraw/zinc/10/76/61/184107661.db2.gz ILWZVNXSNLXULV-UHFFFAOYSA-N 1 0 301.393 3.410 50 30 DGEARO C[C@@H]1CC[C@@H](C)[NH+]1[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000058314544 184104030 /nfs/dbraw/zinc/10/40/30/184104030.db2.gz XIMUHVLUTQNFDZ-IIDMSEBBSA-N 1 0 311.429 3.036 50 30 DGEARO CCn1cc(C2CC[NH+](Cc3ccc(C#N)cc3F)CC2)cn1 ZINC000065467310 184350340 /nfs/dbraw/zinc/35/03/40/184350340.db2.gz BUCNWUUUUSBIFT-UHFFFAOYSA-N 1 0 312.392 3.293 50 30 DGEARO C=CCn1cc(C(=O)NC[C@H]2CCC[N@H+]2CC)c2ccccc21 ZINC000065538660 184363077 /nfs/dbraw/zinc/36/30/77/184363077.db2.gz KSPLPFIFHSWSPJ-OAHLLOKOSA-N 1 0 311.429 3.041 50 30 DGEARO COC(=O)c1ccc(C[NH2+][C@H](C)c2ccc(C#N)cc2)cc1F ZINC000330032227 257260966 /nfs/dbraw/zinc/26/09/66/257260966.db2.gz JTJIRYRYVQIWIG-GFCCVEGCSA-N 1 0 312.344 3.335 50 30 DGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000005141311 400086351 /nfs/dbraw/zinc/08/63/51/400086351.db2.gz LOUPRKONTZGTKE-ITHTXLDVSA-N 1 0 324.424 3.173 50 30 world DGEARO CC(C)(C)OC(=O)N[C@H]1CCC[C@H]([NH2+]Cc2ccc(C#N)o2)C1 ZINC000131368771 400549787 /nfs/dbraw/zinc/54/97/87/400549787.db2.gz ZSJPYICUGGCOQJ-STQMWFEESA-N 1 0 319.405 3.077 50 30 DGEARO N#CCc1ccc(NC(=O)C[N@@H+]2CC[C@H]3CCCC[C@H]3C2)cc1 ZINC000247702097 401061078 /nfs/dbraw/zinc/06/10/78/401061078.db2.gz AOUINLGHNFSYKA-SJORKVTESA-N 1 0 311.429 3.203 50 30 DGEARO OC[C@H]1CCCC[C@@H]1[NH2+]CC#Cc1ccc(C(F)(F)F)cc1 ZINC000095941248 275049895 /nfs/dbraw/zinc/04/98/95/275049895.db2.gz ZQPOFNFRYLCGAM-ZBFHGGJFSA-N 1 0 311.347 3.198 50 30 DGEARO CC(C)(C)[C@@H]([NH2+]CC(=O)NC1(C#N)CCCC1)c1cccs1 ZINC000054417309 277227001 /nfs/dbraw/zinc/22/70/01/277227001.db2.gz HTRAUTKUERGNGZ-HNNXBMFYSA-N 1 0 319.474 3.377 50 30 DGEARO CC[NH+](CC)CC#C[C@](O)(c1ccccc1)c1cccc(F)c1 ZINC000002270515 431247965 /nfs/dbraw/zinc/24/79/65/431247965.db2.gz AMRGNGVPYMRCEU-FQEVSTJZSA-N 1 0 311.400 3.407 50 30 DGEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCc1cccc(Cl)c1 ZINC000012245716 431500333 /nfs/dbraw/zinc/50/03/33/431500333.db2.gz PFTIBUZHAPIPKQ-INIZCTEOSA-N 1 0 306.837 3.039 50 30 DGEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCc1ccccc1Cl ZINC000014960650 431598338 /nfs/dbraw/zinc/59/83/38/431598338.db2.gz LBVSRAHNHVXIAD-HNNXBMFYSA-N 1 0 306.837 3.039 50 30 DGEARO Cc1nc(C#N)c(NC[C@@H](c2ccccc2)[NH+]2CCCCC2)o1 ZINC000028251160 431703352 /nfs/dbraw/zinc/70/33/52/431703352.db2.gz MPLDIBRDJSHTCI-KRWDZBQOSA-N 1 0 310.401 3.494 50 30 DGEARO N#Cc1cccc(C(=O)N[C@@H](C[NH+]2CCCC2)c2ccccc2)c1 ZINC000029177796 431716460 /nfs/dbraw/zinc/71/64/60/431716460.db2.gz QCEOGFNPGNFXIM-IBGZPJMESA-N 1 0 319.408 3.125 50 30 DGEARO COc1cc2cccnc2c(N[C@@H](C)CCC/[NH+]=C/N(C)C)c1 ZINC000095918059 431926188 /nfs/dbraw/zinc/92/61/88/431926188.db2.gz ZRGJEIQZKOYPCK-ITRAFESCSA-N 1 0 314.433 3.414 50 30 DGEARO C=C(C)CN1CCC([NH2+][C@H]2CCCc3nc(C)sc32)CC1 ZINC000095422059 431925677 /nfs/dbraw/zinc/92/56/77/431925677.db2.gz CHBUEWQDHJEXTG-INIZCTEOSA-N 1 0 305.491 3.459 50 30 DGEARO N#Cc1ccc(C[NH2+]Cc2ccc(N3CCCCC3)nc2)cc1 ZINC000048714519 431931375 /nfs/dbraw/zinc/93/13/75/431931375.db2.gz XSFIIBPZGRHHPR-UHFFFAOYSA-N 1 0 306.413 3.233 50 30 DGEARO C[C@@H]([NH2+]Cc1cccc(Cn2cncn2)c1)c1cccc(C#N)c1 ZINC000097034426 431956638 /nfs/dbraw/zinc/95/66/38/431956638.db2.gz KDSYCSRKWDFAIP-OAHLLOKOSA-N 1 0 317.396 3.049 50 30 DGEARO C[C@@H]([NH2+]C[C@H]1CC(=O)Nc2ccccc21)c1cccc(C#N)c1 ZINC000097034624 431957263 /nfs/dbraw/zinc/95/72/63/431957263.db2.gz LXSKBDCZOKHPTD-CZUORRHYSA-N 1 0 305.381 3.335 50 30 DGEARO C=CCOc1ccc(C[N@H+]2[C@@H]3CC[C@H]2C[C@@H](O)C3)cc1CC=C ZINC000102876613 431999429 /nfs/dbraw/zinc/99/94/29/431999429.db2.gz FYJZUEJEBCQFNY-BWTSREIZSA-N 1 0 313.441 3.468 50 30 DGEARO COc1ccc(C(=O)C2CC[NH+]([C@@H]3CC[C@@H](C#N)C3)CC2)cc1 ZINC000225846262 432700974 /nfs/dbraw/zinc/70/09/74/432700974.db2.gz LNNLSNUONWFIIR-RHSMWYFYSA-N 1 0 312.413 3.282 50 30 DGEARO C[C@@H]([NH2+][C@@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1 ZINC000330440775 432910401 /nfs/dbraw/zinc/91/04/01/432910401.db2.gz PYMGMKPJOKZKDN-RHSMWYFYSA-N 1 0 313.445 3.246 50 30 DGEARO CCCCCCCC(=O)N1CCC([N@@H+]2CCOC[C@H]2C)CC1 ZINC000408517281 434583540 /nfs/dbraw/zinc/58/35/40/434583540.db2.gz FMUKPCDQHOLKMZ-MRXNPFEDSA-N 1 0 310.482 3.059 50 30 DGEARO CC(=NNC1=[NH+]CCN1Cc1ccccc1)c1ccc(C)cc1 ZINC000000150289 331459464 /nfs/dbraw/zinc/45/94/64/331459464.db2.gz MPBWPVDJVBFFFJ-LTGZKZEYSA-N 1 0 306.413 3.180 50 30 DGEARO C#CCCOc1ccc(C[NH+]2CCC(c3ccnn3C)CC2)cc1 ZINC000092810456 518251471 /nfs/dbraw/zinc/25/14/71/518251471.db2.gz XMMKDNRZIUFFPP-UHFFFAOYSA-N 1 0 323.440 3.202 50 30 DGEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(C)o1)Cc1ccccc1 ZINC000036097687 518993467 /nfs/dbraw/zinc/99/34/67/518993467.db2.gz UMHZQEFQOLIGTO-GOSISDBHSA-N 1 0 315.413 3.154 50 30 DGEARO COc1ccccc1C(=O)ONC(=[NH2+])Cc1ccc(Cl)cc1 ZINC000004599934 524360868 /nfs/dbraw/zinc/36/08/68/524360868.db2.gz GYEATNIFGHOAGY-UHFFFAOYSA-N 1 0 318.760 3.020 50 30 DGEARO C=CCn1cc(C[NH2+][C@H](C)CCc2ccc(OC)cc2)c(C)n1 ZINC000055108503 527374710 /nfs/dbraw/zinc/37/47/10/527374710.db2.gz QRXRXFFFZNPGEO-OAHLLOKOSA-N 1 0 313.445 3.497 50 30 DGEARO CCN(CC)C(=[NH2+])NCc1ccc(Oc2cccc(F)c2)nc1 ZINC000097001355 527982105 /nfs/dbraw/zinc/98/21/05/527982105.db2.gz DCRREXCPLZEDQD-UHFFFAOYSA-N 1 0 316.380 3.170 50 30 DGEARO C[C@]1(C#N)CCC[N@@H+](C2CCN(c3ccc(F)cc3)CC2)C1 ZINC000670450245 547755711 /nfs/dbraw/zinc/75/57/11/547755711.db2.gz ZZELGSZGTGFHKO-GOSISDBHSA-N 1 0 301.409 3.420 50 30 DGEARO C=C(Cl)CN1CCC[C@@H](c2ncc(Br)cn2)C1 ZINC000952994250 662210961 /nfs/dbraw/zinc/21/09/61/662210961.db2.gz NNJFEXPQWBGNOJ-SNVBAGLBSA-N 1 0 316.630 3.171 50 30 DGEARO N#Cc1nccnc1NCC[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC001506419709 1186225760 /nfs/dbraw/zinc/22/57/60/1186225760.db2.gz VNQCBXNPPGTEDK-KRWDZBQOSA-N 1 0 321.428 3.205 50 30 DGEARO C=CCN1CC[C@H]([NH+]2CCC(c3ccccc3)CC2)CCC1=O ZINC000200598955 1081979183 /nfs/dbraw/zinc/97/91/83/1081979183.db2.gz AVNGLBWESCJXJX-LJQANCHMSA-N 1 0 312.457 3.433 50 30 DGEARO C=C(C)COc1ccccc1NC(=O)[C@@H]1CCCCC[N@H+]1C ZINC000820530606 1091625852 /nfs/dbraw/zinc/62/58/52/1091625852.db2.gz APSZCCSMPSILHG-INIZCTEOSA-N 1 0 302.418 3.454 50 30 DGEARO N#Cc1ccc(CN(c2ccccn2)[C@H]2CC[C@H]([NH3+])CC2)cc1 ZINC000585116764 1095010728 /nfs/dbraw/zinc/01/07/28/1095010728.db2.gz HRYJNMKVEFDEEN-IYARVYRRSA-N 1 0 306.413 3.230 50 30 DGEARO C=CCN(Cc1ccc(C)s1)C(=O)C[C@@H]1CCCC[N@H+]1C ZINC000952960926 1096789161 /nfs/dbraw/zinc/78/91/61/1096789161.db2.gz LVGPDFOOGOIPAG-HNNXBMFYSA-N 1 0 306.475 3.446 50 30 DGEARO C[NH+](C)CCNC(=O)Nc1ccc(Oc2ccccc2C#N)cc1 ZINC000097051467 185403766 /nfs/dbraw/zinc/40/37/66/185403766.db2.gz HMSRKKMGZNSREO-UHFFFAOYSA-N 1 0 324.384 3.034 50 30 DGEARO CCc1ccc(-c2c(C#N)c(N)nc3c2C[N@@H+](C(C)C)CC3)o1 ZINC000072153507 191057740 /nfs/dbraw/zinc/05/77/40/191057740.db2.gz INPBPCULEVRVNL-UHFFFAOYSA-N 1 0 310.401 3.124 50 30 DGEARO COCc1cc(C)nc(NC2CC(C)(C)[NH2+]C(C)(C)C2)c1C#N ZINC000004593948 181128192 /nfs/dbraw/zinc/12/81/92/181128192.db2.gz GBGFBQVPTCMOQT-UHFFFAOYSA-N 1 0 316.449 3.129 50 30 DGEARO C=CCc1cc(OC)ccc1OCCOCC[NH2+]CCCC ZINC000004845479 181162315 /nfs/dbraw/zinc/16/23/15/181162315.db2.gz RBPQYAHUYDWXHJ-UHFFFAOYSA-N 1 0 307.434 3.209 50 30 DGEARO CN(C)C(=[NH2+])NCC1(c2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000189055702 200342261 /nfs/dbraw/zinc/34/22/61/200342261.db2.gz GTHJWAYLYSNFMT-UHFFFAOYSA-N 1 0 319.758 3.267 50 30 DGEARO C[NH+]1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000020229051 182199281 /nfs/dbraw/zinc/19/92/81/182199281.db2.gz IBKOFEBLTIVRPC-UHFFFAOYSA-N 1 0 319.452 3.134 50 30 DGEARO CC[C@H](CC#N)[NH2+][C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1C ZINC000496080866 246351193 /nfs/dbraw/zinc/35/11/93/246351193.db2.gz JOCWBQVTOLZYNH-ZNMIVQPWSA-N 1 0 309.454 3.304 50 30 DGEARO N#Cc1c(F)cccc1N1CC[NH+](CCCc2ccccc2)CC1 ZINC000029859112 134675030 /nfs/dbraw/zinc/67/50/30/134675030.db2.gz TZIGPBMRBSIEGW-UHFFFAOYSA-N 1 0 323.415 3.452 50 30 DGEARO CS[C@H]1CC[C@H]([N@H+](C)CCC(=O)Nc2ccccc2C#N)C1 ZINC000072776982 400403169 /nfs/dbraw/zinc/40/31/69/400403169.db2.gz FALMGYAFFSLWQA-GJZGRUSLSA-N 1 0 317.458 3.103 50 30 DGEARO O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccccc1 ZINC000001884566 431242228 /nfs/dbraw/zinc/24/22/28/431242228.db2.gz JWVVQOVWAOELGF-UHFFFAOYSA-O 1 0 317.368 3.493 50 30 DGEARO COc1ccc(CC/N=C/c2ccc3c(c2)OCO3)cc1OC ZINC000002163407 431245738 /nfs/dbraw/zinc/24/57/38/431245738.db2.gz OWMHWZRUJSXTMF-YBFXNURJSA-N 1 0 313.353 3.094 50 30 DGEARO C[NH+](C)CCCNc1oc(-c2ccccc2Cl)nc1C#N ZINC000002368311 431251599 /nfs/dbraw/zinc/25/15/99/431251599.db2.gz NGMLECOTUAHFOL-UHFFFAOYSA-N 1 0 304.781 3.230 50 30 DGEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(C)c(Cl)c2)cc1 ZINC000004171359 431295364 /nfs/dbraw/zinc/29/53/64/431295364.db2.gz RVXYIBPGLBSWDZ-UHFFFAOYSA-N 1 0 318.760 3.134 50 30 DGEARO N#Cc1cccc(C[NH2+]C[C@@H](O)c2ccccc2C(F)(F)F)c1 ZINC000071832864 431295430 /nfs/dbraw/zinc/29/54/30/431295430.db2.gz PEFLNOWRBSLYQL-MRXNPFEDSA-N 1 0 320.314 3.400 50 30 DGEARO N#Cc1ccc(C[NH2+]C[C@@H]2CCN(c3ccc(F)cc3)C2)cc1 ZINC000071825398 431296196 /nfs/dbraw/zinc/29/61/96/431296196.db2.gz FVAQVZZFFIRFQT-KRWDZBQOSA-N 1 0 309.388 3.313 50 30 DGEARO Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1CCOc1ccc(C#N)cc1 ZINC000071876635 431304903 /nfs/dbraw/zinc/30/49/03/431304903.db2.gz QEJVQSJKDGZVJQ-GOSISDBHSA-N 1 0 324.428 3.125 50 30 DGEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H](C)c2ccccc2)CC1 ZINC000071879652 431305821 /nfs/dbraw/zinc/30/58/21/431305821.db2.gz VTCHKNSAAVUVJX-OAHLLOKOSA-N 1 0 301.434 3.087 50 30 DGEARO C=CCc1cc(OC)ccc1OCCOCC[NH2+][C@@H](C)CC ZINC000002822335 431272169 /nfs/dbraw/zinc/27/21/69/431272169.db2.gz CKPMLXUKTSZWTF-HNNXBMFYSA-N 1 0 307.434 3.207 50 30 DGEARO CCC(C)(C)[NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000012792531 431528666 /nfs/dbraw/zinc/52/86/66/431528666.db2.gz ROQBKAWBSCFLJT-NSHDSACASA-N 1 0 319.474 3.461 50 30 DGEARO C[C@H]([NH2+][C@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N ZINC000012797165 431528904 /nfs/dbraw/zinc/52/89/04/431528904.db2.gz GBSSVCRAIKIJOR-UGSOOPFHSA-N 1 0 305.381 3.162 50 30 DGEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCc1ccc(Cl)cc1 ZINC000012194091 431497079 /nfs/dbraw/zinc/49/70/79/431497079.db2.gz BBBXFNJELCUCRL-INIZCTEOSA-N 1 0 306.837 3.039 50 30 DGEARO Cc1ccccc1[C@](C#N)(CCC[NH+]1CCN(C)CC1)C(C)C ZINC000022575391 431635637 /nfs/dbraw/zinc/63/56/37/431635637.db2.gz WBZFOKDFGOKDEL-FQEVSTJZSA-N 1 0 313.489 3.440 50 30 DGEARO C[C@@H]1CCC[C@H](C)N1C(=O)CSC(=[NH2+])NC1CCCCC1 ZINC000029493782 431722954 /nfs/dbraw/zinc/72/29/54/431722954.db2.gz SGCTUYWJYKWPCZ-BETUJISGSA-N 1 0 311.495 3.157 50 30 DGEARO N#CCCCOc1cccc(C[NH2+]C[C@@H]2CCCn3ccnc32)c1 ZINC000089780700 431879334 /nfs/dbraw/zinc/87/93/34/431879334.db2.gz SYVZHVCACLHNFS-KRWDZBQOSA-N 1 0 324.428 3.233 50 30 DGEARO CC[C@@H](C)[N@H+](CC#Cc1ccccc1)Cc1cnc2nccn2c1 ZINC000055211252 431978462 /nfs/dbraw/zinc/97/84/62/431978462.db2.gz HPJRIOMVGXDNNB-QGZVFWFLSA-N 1 0 318.424 3.382 50 30 DGEARO CC[C@H](CO)[N@H+](Cc1ccc(F)cc1)Cc1ccc(C#N)cc1 ZINC000055271319 431979107 /nfs/dbraw/zinc/97/91/07/431979107.db2.gz BOWBLDSQDMJOSQ-LJQANCHMSA-N 1 0 312.388 3.470 50 30 DGEARO N#Cc1ccc(C[NH2+]C2CCN(Cc3ccccc3F)CC2)cc1 ZINC000048750911 431931950 /nfs/dbraw/zinc/93/19/50/431931950.db2.gz DMYGRSLXEGMLET-UHFFFAOYSA-N 1 0 323.415 3.452 50 30 DGEARO Cc1cc([C@H]2CCC[N@@H+]2CCCOc2ccc(C#N)cc2)on1 ZINC000052010716 431954028 /nfs/dbraw/zinc/95/40/28/431954028.db2.gz QKVBIBSKUKHVTG-QGZVFWFLSA-N 1 0 311.385 3.461 50 30 DGEARO N#Cc1ccc(C[N@H+]2CCC[C@H]2CCCO)c(Br)c1 ZINC000096496391 431954412 /nfs/dbraw/zinc/95/44/12/431954412.db2.gz QKMGVNDXEOUCNN-AWEZNQCLSA-N 1 0 323.234 3.058 50 30 DGEARO C=C(C)CN(C)C(=O)NC[C@@H]1C[C@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000096497038 431954459 /nfs/dbraw/zinc/95/44/59/431954459.db2.gz CCYGJWAUVXVKBF-WMZOPIPTSA-N 1 0 315.461 3.115 50 30 DGEARO COc1cccc(C[NH+]2CCC(Nc3ncccc3C#N)CC2)c1 ZINC000052486538 431956177 /nfs/dbraw/zinc/95/61/77/431956177.db2.gz MRTWTTVGFXKCTF-UHFFFAOYSA-N 1 0 322.412 3.038 50 30 DGEARO CC(C)(C)[C@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)c1ccccc1 ZINC000053617993 431964967 /nfs/dbraw/zinc/96/49/67/431964967.db2.gz WFKUUUXQBFTMNH-IEBWSBKVSA-N 1 0 313.445 3.172 50 30 DGEARO Cc1ccc([C@H]2C[C@@H](C)[N@@H+](CCCC(=O)NC(N)=O)C2)cc1 ZINC000328587686 281004869 /nfs/dbraw/zinc/00/48/69/281004869.db2.gz FENXAFKHGBYQNH-HIFRSBDPSA-N 1 0 303.406 3.402 50 30 DGEARO CCN(Cc1ccccc1)c1ccc(C=[NH+]N2CCOCC2)cc1 ZINC000254394563 432401574 /nfs/dbraw/zinc/40/15/74/432401574.db2.gz BSYMLBAUOYPUHG-UHFFFAOYSA-N 1 0 323.440 3.379 50 30 DGEARO C[N@H+](CCn1cccn1)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215945814 432647550 /nfs/dbraw/zinc/64/75/50/432647550.db2.gz JAFZXFJWLOCTFN-UHFFFAOYSA-N 1 0 306.369 3.147 50 30 DGEARO C[C@@H]1C[C@@H]2CCCC[C@H]2[N@@H+]1CC(=O)N(C)C1(C#N)CCCCC1 ZINC000242273509 432818036 /nfs/dbraw/zinc/81/80/36/432818036.db2.gz YDFUSFAXXTWTHM-IXDOHACOSA-N 1 0 317.477 3.324 50 30 DGEARO Cn1cncc1CCC(=O)Nc1nc(-c2cccs2)ns1 ZINC000330032510 432890304 /nfs/dbraw/zinc/89/03/04/432890304.db2.gz OOVOCECWQMOTMI-UHFFFAOYSA-N 1 0 319.415 3.221 50 30 DGEARO CCCCCCCC(=O)N1CCC([N@@H+]2CCOC[C@@H]2C)CC1 ZINC000408517280 434584057 /nfs/dbraw/zinc/58/40/57/434584057.db2.gz FMUKPCDQHOLKMZ-INIZCTEOSA-N 1 0 310.482 3.059 50 30 DGEARO CC(C)(C)[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1cccs1 ZINC000052838485 500598502 /nfs/dbraw/zinc/59/85/02/500598502.db2.gz HYCVJAXOYLFPFA-RDJZCZTQSA-N 1 0 319.474 3.233 50 30 DGEARO C=C(C)COc1ccc(C(=O)N(C)C[C@@H]2CCCC[N@@H+]2C)cc1 ZINC000055393473 518613667 /nfs/dbraw/zinc/61/36/67/518613667.db2.gz PZYNYXXIDKEJFR-KRWDZBQOSA-N 1 0 316.445 3.198 50 30 DGEARO C=CCN(CCSc1ccccc1)C(=O)[C@H]1CC[N@@H+](CC)C1 ZINC000055270585 518774388 /nfs/dbraw/zinc/77/43/88/518774388.db2.gz JGLIZSNHHMVUDJ-INIZCTEOSA-N 1 0 318.486 3.135 50 30 DGEARO CCOC(=O)[C@@H]1CCC[N@H+](CCC(=O)Nc2cccc(C)c2)C1 ZINC000082138145 521112876 /nfs/dbraw/zinc/11/28/76/521112876.db2.gz NSJXBABFOYQLBM-OAHLLOKOSA-N 1 0 318.417 3.248 50 30 DGEARO C=C(C)CC[C@@H](C)[NH+]1CCC(CCOC)(C(=O)OCC)CC1 ZINC000014959905 658004832 /nfs/dbraw/zinc/00/48/32/658004832.db2.gz CZTLHKIAKGKNLZ-MRXNPFEDSA-N 1 0 311.466 3.413 50 30 DGEARO CCC[NH+]=C(NCc1ccc(C)s1)NCc1ccccn1 ZINC000089948066 662250972 /nfs/dbraw/zinc/25/09/72/662250972.db2.gz RIJJSSBXWCOBPU-UHFFFAOYSA-N 1 0 302.447 3.097 50 30 DGEARO