smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c(OC)c1 ZINC000005098066 204110880 /nfs/dbraw/zinc/11/08/80/204110880.db2.gz KSKBHFWWHCAJBF-NRFANRHFSA-N 1 0 397.519 3.337 10 10 GGCERO CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)[NH+]2CCCC2)cc1 ZINC000005098077 204111112 /nfs/dbraw/zinc/11/11/12/204111112.db2.gz FIHJWTAPVRWKJA-LJQANCHMSA-N 1 0 381.476 3.048 10 10 GGCERO COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c1OC ZINC000005097934 204111128 /nfs/dbraw/zinc/11/11/28/204111128.db2.gz UFOZIWFMNZGNBB-HXUWFJFHSA-N 1 0 397.519 3.337 10 10 GGCERO COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1 ZINC000005097895 204111259 /nfs/dbraw/zinc/11/12/59/204111259.db2.gz RKVLQZVPCHEEIV-JOCHJYFZSA-N 1 0 381.520 3.257 10 10 GGCERO COc1ccccc1[C@H](C[NH2+]Cc1ccc(N2CCOCC2)cc1)N1CCCC1 ZINC000022924732 204792733 /nfs/dbraw/zinc/79/27/33/204792733.db2.gz STENGRZCXLOTJL-QHCPKHFHSA-N 1 0 395.547 3.459 10 10 GGCERO COc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298230 205228190 /nfs/dbraw/zinc/22/81/90/205228190.db2.gz YEDAFTJZJPYTCX-HXUWFJFHSA-N 1 0 395.503 3.355 10 10 biogenic GGCERO C[C@@H]([NH2+]C1CCN(c2ncccn2)CC1)c1ccc(Br)cc1O ZINC000185023727 565172990 /nfs/dbraw/zinc/17/29/90/565172990.db2.gz ZMRSGMLEGGAWPQ-GFCCVEGCSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@H]([NH2+][C@@H]1CCCN(c2ncccn2)C1)c1cc(Br)ccc1O ZINC000185060659 565175182 /nfs/dbraw/zinc/17/51/82/565175182.db2.gz NBNTVUNFQSBYNC-GXTWGEPZSA-N 1 0 377.286 3.264 10 10 GGCERO CC[C@H]([NH2+][C@H]1CCCn2nc(COC)nc21)c1cc(Br)ccc1O ZINC000185213898 565187106 /nfs/dbraw/zinc/18/71/06/565187106.db2.gz JWKRRNHJWDEHNY-KBPBESRZSA-N 1 0 395.301 3.468 10 10 GGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc(Br)cc1O ZINC000185775901 565220105 /nfs/dbraw/zinc/22/01/05/565220105.db2.gz FEIIRAILNRGXJE-MFKMUULPSA-N 1 0 381.274 3.078 10 10 GGCERO C[C@@H]([NH2+][C@H]1CCCN(c2cccnn2)C1)c1cc(Br)ccc1O ZINC000186050512 565237163 /nfs/dbraw/zinc/23/71/63/565237163.db2.gz FXORNUPTOLQBBN-OCCSQVGLSA-N 1 0 377.286 3.264 10 10 GGCERO Cc1cc(Br)cc([C@H](C)[NH2+]Cc2cccnc2-n2cncn2)c1O ZINC000187005796 565301382 /nfs/dbraw/zinc/30/13/82/565301382.db2.gz IUDJGNRAINUSMR-LBPRGKRZSA-N 1 0 388.269 3.290 10 10 GGCERO C[C@H]([NH2+]C[C@@H]1CCC2(CCOCC2)[C@@H]1O)c1ccc(Br)cc1O ZINC000374799568 565355851 /nfs/dbraw/zinc/35/58/51/565355851.db2.gz SBVFUAADCMMQRY-GDZNZVCISA-N 1 0 384.314 3.373 10 10 GGCERO C[C@H]([NH2+]C[C@H]1CCC2(CCOCC2)[C@@H]1O)c1cc(Br)ccc1O ZINC000282685161 565792488 /nfs/dbraw/zinc/79/24/88/565792488.db2.gz AIWMKPFDSVFUIZ-OGHNNQOOSA-N 1 0 384.314 3.373 10 10 GGCERO Cc1cc(Br)cc(C[NH2+]C[C@@H]2CCC3(CCOCC3)[C@H]2O)c1O ZINC000282912890 565803368 /nfs/dbraw/zinc/80/33/68/565803368.db2.gz DPIQLXGVRWYCCD-GUYCJALGSA-N 1 0 384.314 3.120 10 10 GGCERO Cc1cc(Cl)cc(C[NH2+][C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)c1O ZINC000180085513 566031544 /nfs/dbraw/zinc/03/15/44/566031544.db2.gz JQRKOBSBXNNEQH-ZDUSSCGKSA-N 1 0 382.913 3.455 10 10 GGCERO CO[C@H]1C[C@@H](c2nc(C)no2)N(Cc2cc(Br)cc(C)c2O)C1 ZINC000248806102 566089962 /nfs/dbraw/zinc/08/99/62/566089962.db2.gz BFMAYFRIKZHSPT-KBPBESRZSA-N 1 0 382.258 3.117 10 10 GGCERO CC1(C)CN(C(=O)c2cn[nH]c2[C@H]2CC[NH2+]C2)c2cc(Br)ccc21 ZINC000662693746 567457850 /nfs/dbraw/zinc/45/78/50/567457850.db2.gz XCUUWBIYOKWPJS-NSHDSACASA-N 1 0 389.297 3.187 10 10 GGCERO Cc1cc(Br)cc(C[NH2+]C[C@H]2c3ccccc3C(=O)N2C)c1O ZINC000529670340 567539303 /nfs/dbraw/zinc/53/93/03/567539303.db2.gz SKHHXYPQKJVJKX-INIZCTEOSA-N 1 0 375.266 3.380 10 10 GGCERO COc1ccc(O)c(C2=NC3(CC[NH+](C)CC3)N[C@H](c3ccccc3O)C2)c1 ZINC000015830407 570268652 /nfs/dbraw/zinc/26/86/52/570268652.db2.gz SXRIMSRUFDEAFG-SFHVURJKSA-N 1 0 381.476 3.052 10 10 GGCERO O=C(CN1CC[NH+](Cc2c(O)ccc3ccccc32)CC1)N1CCCCCC1 ZINC000022788261 570327841 /nfs/dbraw/zinc/32/78/41/570327841.db2.gz WAOIYHZKELBISC-UHFFFAOYSA-N 1 0 381.520 3.066 10 10 GGCERO CC[NH+](CC)CC(=O)N1N=C(c2cccc(OC)c2O)C[C@@H]1c1cccs1 ZINC000170615201 570873760 /nfs/dbraw/zinc/87/37/60/570873760.db2.gz QRSKCAZGOPVPIB-MRXNPFEDSA-N 1 0 387.505 3.482 10 10 GGCERO COCc1cc(C[NH+]2CCN(c3ccccc3OC)CC2)c(O)c2ncccc12 ZINC000002485154 1398311928 /nfs/dbraw/zinc/31/19/28/1398311928.db2.gz FTOSDVIYPDVFJB-UHFFFAOYSA-N 1 0 393.487 3.418 10 10 GGCERO CC(C)(C)OC(=O)N1CCC[C@H]([NH2+]Cc2ccc(N3CCOCC3)cc2)C1 ZINC000090201487 1410063724 /nfs/dbraw/zinc/06/37/24/1410063724.db2.gz YRFOAEATPSWSLA-SFHVURJKSA-N 1 0 375.513 3.012 10 10 GGCERO COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3C[NH+](C)C)CC2)cc1 ZINC000114221847 1412394795 /nfs/dbraw/zinc/39/47/95/1412394795.db2.gz GLSFDGMSBFNZSF-UHFFFAOYSA-N 1 0 393.487 3.465 10 10 GGCERO CCN(Cc1cc(Br)ccc1O)C(=O)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000121495857 1414149889 /nfs/dbraw/zinc/14/98/89/1414149889.db2.gz HDAYLZLKDOEWJM-QGZVFWFLSA-N 1 0 389.293 3.218 10 10 GGCERO CCN(Cc1cc(Br)ccc1O)C(=O)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000121495660 1414150013 /nfs/dbraw/zinc/15/00/13/1414150013.db2.gz HDAYLZLKDOEWJM-KRWDZBQOSA-N 1 0 389.293 3.218 10 10 GGCERO Oc1ccc2cc(Br)ccc2c1C[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000172961574 1426284924 /nfs/dbraw/zinc/28/49/24/1426284924.db2.gz WVKHYGZKCKZRKF-MRXNPFEDSA-N 1 0 391.309 3.214 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@@H](C)[C@@H](n3ccnc3)C2)c1O ZINC000180608322 1429930465 /nfs/dbraw/zinc/93/04/65/1429930465.db2.gz DRERKLKYEBXORD-DOMZBBRYSA-N 1 0 380.286 3.443 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@H](C)[C@@H](n3ccnc3)C2)c1O ZINC000180608341 1429930575 /nfs/dbraw/zinc/93/05/75/1429930575.db2.gz DRERKLKYEBXORD-WFASDCNBSA-N 1 0 380.286 3.443 10 10 GGCERO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc4sccc4[nH]3)CC2)cc1 ZINC000188471197 1431887075 /nfs/dbraw/zinc/88/70/75/1431887075.db2.gz UKRJMTJHYHRKBX-UHFFFAOYSA-N 1 0 398.532 3.180 10 10 GGCERO CCOc1ccc(O)c(C[NH2+]CCCN2CCN(c3ccc(OC)cc3)CC2)c1 ZINC000237071206 1433387910 /nfs/dbraw/zinc/38/79/10/1433387910.db2.gz ICUOBJKZQQYABE-UHFFFAOYSA-N 1 0 399.535 3.101 10 10 GGCERO COc1cccc(C[NH2+][C@@]2(CO)CCc3cc(Br)ccc3C2)c1O ZINC000858241088 1126112749 /nfs/dbraw/zinc/11/27/49/1126112749.db2.gz WXXLNCYFRJCQAF-IBGZPJMESA-N 1 0 392.293 3.173 10 10 GGCERO CCN1C(=O)N(C)C(=O)C12CC[NH+](Cc1ccc3c(c1)CCCN3C(C)C)CC2 ZINC000014745772 207028222 /nfs/dbraw/zinc/02/82/22/207028222.db2.gz PWPYYIXVJCYGNC-UHFFFAOYSA-N 1 0 398.551 3.096 10 10 GGCERO CNC(=O)C1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000025046243 207300493 /nfs/dbraw/zinc/30/04/93/207300493.db2.gz QLTAZIZRRNZYCH-UHFFFAOYSA-N 1 0 377.282 3.266 10 10 GGCERO COC(=O)c1cc2ccccc2c(C[N@H+](C)Cc2ccc(C(N)=O)cc2)c1O ZINC000032770227 207406194 /nfs/dbraw/zinc/40/61/94/207406194.db2.gz WODDCJYIJSAJLE-UHFFFAOYSA-N 1 0 378.428 3.063 10 10 GGCERO CN(C)c1ccc(CN(C)C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000040104070 132396008 /nfs/dbraw/zinc/39/60/08/132396008.db2.gz YPHDYKGHPSCQNG-UHFFFAOYSA-N 1 0 381.524 3.168 10 10 GGCERO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)s2)[NH+](C)C)cc1 ZINC000005098893 564212631 /nfs/dbraw/zinc/21/26/31/564212631.db2.gz DBPXMNQTLLXLIW-AWEZNQCLSA-N 1 0 387.958 3.049 10 10 GGCERO CN(C)C(=O)[C@@H]1CCC[N@@H+]1Cc1c(O)ccc2cc(Br)ccc21 ZINC000012819912 564271605 /nfs/dbraw/zinc/27/16/05/564271605.db2.gz KEGCNQOAGXNOTB-INIZCTEOSA-N 1 0 377.282 3.361 10 10 GGCERO Cc1occc1C(=O)NC1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000093009735 564884118 /nfs/dbraw/zinc/88/41/18/564884118.db2.gz IOTBHICEUIMUTO-UHFFFAOYSA-N 1 0 393.281 3.451 10 10 GGCERO CN(c1cccnn1)C1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000093272388 564885622 /nfs/dbraw/zinc/88/56/22/564885622.db2.gz FKZLOJMBEQPXCY-UHFFFAOYSA-N 1 0 377.286 3.046 10 10 GGCERO CC[C@@H]([NH2+]Cc1cccnc1-n1cncn1)c1cc(Br)ccc1O ZINC000155154920 565062859 /nfs/dbraw/zinc/06/28/59/565062859.db2.gz OSZNYVLFGASSHY-OAHLLOKOSA-N 1 0 388.269 3.371 10 10 GGCERO C[C@@H]([NH2+]C1CCN(c2ncccn2)CC1)c1cc(Br)ccc1O ZINC000185023516 565173138 /nfs/dbraw/zinc/17/31/38/565173138.db2.gz HFMLSSSDYSIXFR-GFCCVEGCSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@@H]([NH2+][C@@H]1CCCN(c2ncccn2)C1)c1ccc(Br)cc1O ZINC000185061177 565175317 /nfs/dbraw/zinc/17/53/17/565175317.db2.gz ZOIALBXQVWDQSR-TZMCWYRMSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@H]([NH2+][C@H]1CCCN(c2ncccn2)C1)c1cc(Br)ccc1O ZINC000185060701 565175593 /nfs/dbraw/zinc/17/55/93/565175593.db2.gz NBNTVUNFQSBYNC-JSGCOSHPSA-N 1 0 377.286 3.264 10 10 GGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1cc(Br)cc(C)c1O ZINC000187306277 565321736 /nfs/dbraw/zinc/32/17/36/565321736.db2.gz CEBWYLGTJSDSAJ-SMDDNHRTSA-N 1 0 395.301 3.387 10 10 GGCERO C[C@H]([NH2+]Cc1cccc(N2CCOCC2)n1)c1ccc(Br)cc1O ZINC000274799337 565381491 /nfs/dbraw/zinc/38/14/91/565381491.db2.gz UOZJOPUELAMYHH-ZDUSSCGKSA-N 1 0 392.297 3.237 10 10 GGCERO C[N@H+](Cc1cc(Br)ccc1O)C1CCN(c2cnccn2)CC1 ZINC000378559704 565533638 /nfs/dbraw/zinc/53/36/38/565533638.db2.gz LLVLKUCLIOQOKB-UHFFFAOYSA-N 1 0 377.286 3.046 10 10 GGCERO Cc1cc(Br)cc(C[NH2+]C[C@H]2CCC3(CCOCC3)[C@H]2O)c1O ZINC000282912860 565803004 /nfs/dbraw/zinc/80/30/04/565803004.db2.gz DPIQLXGVRWYCCD-DYVFJYSZSA-N 1 0 384.314 3.120 10 10 GGCERO Cc1cc(Cl)cc(C[NH2+][C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)c1O ZINC000180085532 566031885 /nfs/dbraw/zinc/03/18/85/566031885.db2.gz JQRKOBSBXNNEQH-CYBMUJFWSA-N 1 0 382.913 3.455 10 10 GGCERO COc1cc(O)c(C[NH2+][C@@](C)(CO)c2ccc(Br)cc2)cc1OC ZINC000289190930 566111016 /nfs/dbraw/zinc/11/10/16/566111016.db2.gz AUOBEEIZQCOKJT-SFHVURJKSA-N 1 0 396.281 3.169 10 10 GGCERO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)[NH+]2CCCC2)cc1 ZINC000005098977 570416208 /nfs/dbraw/zinc/41/62/08/570416208.db2.gz LRFFYYJAYDVPCP-HXUWFJFHSA-N 1 0 391.512 3.007 10 10 GGCERO COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005097705 570417048 /nfs/dbraw/zinc/41/70/48/570417048.db2.gz RRHLLBYPFWPPGG-SFHVURJKSA-N 1 0 375.900 3.447 10 10 GGCERO CCOc1cccc(CN2CC[N@H+](CCCc3ccccc3)[C@H](CCO)C2)c1O ZINC000036379973 570564009 /nfs/dbraw/zinc/56/40/09/570564009.db2.gz YEIYNXGJTDZSBJ-JOCHJYFZSA-N 1 0 398.547 3.292 10 10 GGCERO COc1cccc(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3cccc(OC)c3O)C2)c1 ZINC000065298266 570787613 /nfs/dbraw/zinc/78/76/13/570787613.db2.gz CYKMUQSCBFPZEC-HXUWFJFHSA-N 1 0 395.503 3.355 10 10 biogenic GGCERO COc1ccc(N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@H]3C)CC2)cc1 ZINC000032776780 570799169 /nfs/dbraw/zinc/79/91/69/570799169.db2.gz FVLRXAMJNQIGPU-QGZVFWFLSA-N 1 0 399.560 3.415 10 10 GGCERO CC[NH+](CC)CC(=O)N1N=C(c2cccc(OC)c2O)C[C@H]1c1cccs1 ZINC000170615200 570873850 /nfs/dbraw/zinc/87/38/50/570873850.db2.gz QRSKCAZGOPVPIB-INIZCTEOSA-N 1 0 387.505 3.482 10 10 GGCERO CC(C)c1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000049740693 1405403661 /nfs/dbraw/zinc/40/36/61/1405403661.db2.gz CEONTVQYWSIQKG-UHFFFAOYSA-N 1 0 387.549 3.040 10 10 GGCERO CC(C)(C)OC(=O)NC[C@H]1CCCC[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000092585978 1410174905 /nfs/dbraw/zinc/17/49/05/1410174905.db2.gz DXJHSDCTNPHCNY-HXUWFJFHSA-N 1 0 389.540 3.402 10 10 GGCERO CC(C)(C)OC(=O)NC[C@@H]1CCC[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000093757518 1410263733 /nfs/dbraw/zinc/26/37/33/1410263733.db2.gz ZRRBWWQLNBDJQC-IBGZPJMESA-N 1 0 375.513 3.012 10 10 GGCERO COc1ccc(CN2CC[NH+](Cc3cc(C)ccc3O)CC2)c(OC)c1OC ZINC000121071800 1413996340 /nfs/dbraw/zinc/99/63/40/1413996340.db2.gz IOXUNPPEDGUISP-UHFFFAOYSA-N 1 0 386.492 3.044 10 10 GGCERO CC(=O)Nc1ccc(O)c(C(=O)Nc2cccc(N3CC[NH+](C(C)C)CC3)c2)c1 ZINC000123298432 1414691158 /nfs/dbraw/zinc/69/11/58/1414691158.db2.gz GJZBWQNAPCFMNL-UHFFFAOYSA-N 1 0 396.491 3.133 10 10 GGCERO CCN(CC)c1ccc(C[NH2+]Cc2cccc(N3CCCS3(=O)=O)c2)cc1 ZINC000185100206 1431061266 /nfs/dbraw/zinc/06/12/66/1431061266.db2.gz CQHKWJICYYNZMU-UHFFFAOYSA-N 1 0 387.549 3.363 10 10 GGCERO CN(C)C(=O)[C@H]1CCC[N@@H+]1Cc1c(O)ccc2cc(Br)ccc21 ZINC000012819916 210015282 /nfs/dbraw/zinc/01/52/82/210015282.db2.gz KEGCNQOAGXNOTB-MRXNPFEDSA-N 1 0 377.282 3.361 10 10 GGCERO COC(=O)c1cc2ccccc2c(C[NH+]2CCC(C(=O)N3CCCC3)CC2)c1O ZINC000012810712 210012490 /nfs/dbraw/zinc/01/24/90/210012490.db2.gz SMESGGHUZCCCFW-UHFFFAOYSA-N 1 0 396.487 3.166 10 10 GGCERO CC[NH+]1CCN(/C=C2\SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)CC1 ZINC000020608760 210352296 /nfs/dbraw/zinc/35/22/96/210352296.db2.gz KDOPTJGIRPMYDQ-PTNGSMBKSA-N 1 0 381.954 3.492 10 10 GGCERO COc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000058217464 136155016 /nfs/dbraw/zinc/15/50/16/136155016.db2.gz VYHFSOXLCUNOHD-UHFFFAOYSA-N 1 0 378.476 3.212 10 10 GGCERO Cc1cc(NC(=O)C2CC[NH+](Cc3cc(Br)ccc3O)CC2)no1 ZINC000123380442 564446678 /nfs/dbraw/zinc/44/66/78/564446678.db2.gz NEHZGESSCMHMBQ-UHFFFAOYSA-N 1 0 394.269 3.302 10 10 GGCERO COc1cc(Br)cc(C[NH+]2CCC(c3ccnn3C)CC2)c1O ZINC000092810287 564881086 /nfs/dbraw/zinc/88/10/86/564881086.db2.gz KIQXYWNQWGMGTP-UHFFFAOYSA-N 1 0 380.286 3.276 10 10 GGCERO CC[C@H]([NH2+]Cc1cccnc1-n1cncn1)c1cc(Br)ccc1O ZINC000155154819 565062928 /nfs/dbraw/zinc/06/29/28/565062928.db2.gz OSZNYVLFGASSHY-HNNXBMFYSA-N 1 0 388.269 3.371 10 10 GGCERO C[C@@H]([NH2+][C@@H]1CCCN(c2ncccn2)C1)c1cc(Br)ccc1O ZINC000185060680 565175200 /nfs/dbraw/zinc/17/52/00/565175200.db2.gz NBNTVUNFQSBYNC-TZMCWYRMSA-N 1 0 377.286 3.264 10 10 GGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc(Br)cc1O ZINC000185775878 565220659 /nfs/dbraw/zinc/22/06/59/565220659.db2.gz FEIIRAILNRGXJE-GWCFXTLKSA-N 1 0 381.274 3.078 10 10 GGCERO C[C@@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1cc(Br)ccc1O ZINC000186050474 565237177 /nfs/dbraw/zinc/23/71/77/565237177.db2.gz FXORNUPTOLQBBN-TZMCWYRMSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@H]([NH2+][C@H]1CCCN(c2cccnn2)C1)c1ccc(Br)cc1O ZINC000186051429 565237347 /nfs/dbraw/zinc/23/73/47/565237347.db2.gz CFFXUYWWWFGTGW-JSGCOSHPSA-N 1 0 377.286 3.264 10 10 GGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1cc(Br)cc(C)c1O ZINC000187306262 565322080 /nfs/dbraw/zinc/32/20/80/565322080.db2.gz CEBWYLGTJSDSAJ-BXUZGUMPSA-N 1 0 395.301 3.387 10 10 GGCERO C[C@@H]([NH2+]Cc1cccc(N2CCOCC2)n1)c1ccc(Br)cc1O ZINC000274799334 565382095 /nfs/dbraw/zinc/38/20/95/565382095.db2.gz UOZJOPUELAMYHH-CYBMUJFWSA-N 1 0 392.297 3.237 10 10 GGCERO C[C@H]([NH2+]C[C@H]1CCC2(CCOCC2)[C@H]1O)c1cc(Br)ccc1O ZINC000282685152 565791801 /nfs/dbraw/zinc/79/18/01/565791801.db2.gz AIWMKPFDSVFUIZ-AHIWAGSCSA-N 1 0 384.314 3.373 10 10 GGCERO Cc1cc(Br)cc(C[N@H+]2CCC[C@H]([C@@H](O)c3nccn3C)C2)c1O ZINC000245942043 566012102 /nfs/dbraw/zinc/01/21/02/566012102.db2.gz UQUDHIQXWVNEAW-SUMWQHHRSA-N 1 0 394.313 3.142 10 10 GGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1cc(Br)ccc1O ZINC000181017353 566106248 /nfs/dbraw/zinc/10/62/48/566106248.db2.gz TXZPCKNAQARJIV-GWCFXTLKSA-N 1 0 381.274 3.078 10 10 GGCERO COc1cc(O)c(C[NH2+][C@](C)(CO)c2ccc(Br)cc2)cc1OC ZINC000289190927 566111205 /nfs/dbraw/zinc/11/12/05/566111205.db2.gz AUOBEEIZQCOKJT-GOSISDBHSA-N 1 0 396.281 3.169 10 10 GGCERO COc1cc(Br)cc(C[NH2+]C[C@@H]2c3ccccc3C(=O)N2C)c1O ZINC000527806120 567375342 /nfs/dbraw/zinc/37/53/42/567375342.db2.gz LFGUSUYXFPYLFE-OAHLLOKOSA-N 1 0 391.265 3.080 10 10 GGCERO Cc1cc(Br)c([O-])c(C[NH+]2CCC(CO[C@@H]3CC[NH2+]C3)CC2)c1 ZINC000530248516 567587729 /nfs/dbraw/zinc/58/77/29/567587729.db2.gz LRGUWRBHDCVQLA-MRXNPFEDSA-N 1 0 383.330 3.054 10 10 GGCERO COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c1 ZINC000005097906 570417166 /nfs/dbraw/zinc/41/71/66/570417166.db2.gz HZKPRYHUVGURIV-QFIPXVFZSA-N 1 0 397.519 3.337 10 10 GGCERO COc1cccc([C@@H]2CC(c3ccc(F)cc3)=NC3(CC[NH+](C)CC3)N2)c1O ZINC000065298188 570787339 /nfs/dbraw/zinc/78/73/39/570787339.db2.gz MOZWLZHPRQHTON-IBGZPJMESA-N 1 0 383.467 3.486 10 10 biogenic GGCERO COc1ccc(N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@@H]3C)CC2)cc1 ZINC000032776779 570798980 /nfs/dbraw/zinc/79/89/80/570798980.db2.gz FVLRXAMJNQIGPU-KRWDZBQOSA-N 1 0 399.560 3.415 10 10 GGCERO Cc1nc([N+](=O)[O-])c(N[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)n1C ZINC000101101403 570813259 /nfs/dbraw/zinc/81/32/59/570813259.db2.gz SCZGIWFQAPKJPK-CQSZACIVSA-N 1 0 379.848 3.072 10 10 GGCERO O=C([C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)oc2c3CCCC2)C1)N1CCOCC1 ZINC000054447851 570942266 /nfs/dbraw/zinc/94/22/66/570942266.db2.gz IEUBLUSUNVNVDB-MRXNPFEDSA-N 1 0 398.503 3.088 10 10 GGCERO COc1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)[nH+]3)c2C)cc1 ZINC000007654908 571012192 /nfs/dbraw/zinc/01/21/92/571012192.db2.gz XHSJYUNUFKWACV-UHFFFAOYSA-N 1 0 383.477 3.032 10 10 GGCERO O=C(NC1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1)C1CCCCC1 ZINC000092644710 1410182640 /nfs/dbraw/zinc/18/26/40/1410182640.db2.gz XKKCQMPVHMLVHZ-UHFFFAOYSA-N 1 0 385.552 3.184 10 10 GGCERO CN(C(=O)OC(C)(C)C)C1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000093282997 1410230137 /nfs/dbraw/zinc/23/01/37/1410230137.db2.gz BGCOHQZJEBEKBG-UHFFFAOYSA-N 1 0 389.540 3.355 10 10 GGCERO CC(C)(C)OC(=O)NC1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000154862998 1423059215 /nfs/dbraw/zinc/05/92/15/1423059215.db2.gz BLXSUSFBUPUUIO-UHFFFAOYSA-N 1 0 375.513 3.012 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@@H](C(=O)OC(C)(C)C)C2)c1O ZINC000179959713 1429663167 /nfs/dbraw/zinc/66/31/67/1429663167.db2.gz UXSZXQJMTFYCSN-LLVKDONJSA-N 1 0 386.286 3.327 10 10 GGCERO Oc1ccc2cc(Br)ccc2c1C[N@@H+]1CC[C@H](N2CCOCC2)C1 ZINC000172961565 1426284647 /nfs/dbraw/zinc/28/46/47/1426284647.db2.gz WVKHYGZKCKZRKF-INIZCTEOSA-N 1 0 391.309 3.214 10 10 GGCERO COc1ccc(O)c(C[NH2+][C@]2(CO)CCc3cc(Br)ccc3C2)c1 ZINC000862480117 1126112938 /nfs/dbraw/zinc/11/29/38/1126112938.db2.gz NZIKLYZNASCKIF-LJQANCHMSA-N 1 0 392.293 3.173 10 10 GGCERO CC(=O)c1cc(F)cc(C[NH2+][C@@H](Cc2ccccc2)[C@H](O)C(F)(F)F)c1O ZINC001473750817 1126198815 /nfs/dbraw/zinc/19/88/15/1126198815.db2.gz ZKFHQGNSCADMEL-WMZOPIPTSA-N 1 0 385.357 3.358 10 10 GGCERO O=C1NC2(CCCC2)C(=O)N1CCC[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000015184428 221333451 /nfs/dbraw/zinc/33/34/51/221333451.db2.gz FPWPCQDHHMRYPH-UHFFFAOYSA-N 1 0 384.524 3.021 10 10 GGCERO COc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298227 222122129 /nfs/dbraw/zinc/12/21/29/222122129.db2.gz YEDAFTJZJPYTCX-FQEVSTJZSA-N 1 0 395.503 3.355 10 10 biogenic GGCERO COc1cccc([C@H]2CC(c3ccc(F)cc3)=NC3(CC[NH+](C)CC3)N2)c1O ZINC000065298191 222122328 /nfs/dbraw/zinc/12/23/28/222122328.db2.gz MOZWLZHPRQHTON-LJQANCHMSA-N 1 0 383.467 3.486 10 10 biogenic GGCERO Cc1cc(C[N@@H+](C)CCNC(=O)N(C)C)c(C)n1-c1ccc(F)c(F)c1F ZINC000095997200 222369429 /nfs/dbraw/zinc/36/94/29/222369429.db2.gz SJUHESKTUJQUBS-UHFFFAOYSA-N 1 0 382.430 3.214 10 10 GGCERO CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)o2)[NH+](C)C)cc1 ZINC000005097763 564212252 /nfs/dbraw/zinc/21/22/52/564212252.db2.gz IAIOKRHFQHFIEZ-AWEZNQCLSA-N 1 0 380.286 3.141 10 10 GGCERO COc1cc(Br)cc(C[NH+]2CCC(Nc3cccnn3)CC2)c1O ZINC000120281413 564312696 /nfs/dbraw/zinc/31/26/96/564312696.db2.gz SBJYZAQBDFSNBW-UHFFFAOYSA-N 1 0 393.285 3.030 10 10 GGCERO COc1cc(Br)cc(C[NH+]2CCC(Cc3nccn3C)CC2)c1O ZINC000121761487 564385804 /nfs/dbraw/zinc/38/58/04/564385804.db2.gz GULHDYKLDUFOLX-UHFFFAOYSA-N 1 0 394.313 3.352 10 10 GGCERO C[C@@H]([NH2+][C@H]1CCCN(c2ncccn2)C1)c1ccc(Br)cc1O ZINC000185061209 565174983 /nfs/dbraw/zinc/17/49/83/565174983.db2.gz ZOIALBXQVWDQSR-OCCSQVGLSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccc(Br)cc1O ZINC000186051396 565237401 /nfs/dbraw/zinc/23/74/01/565237401.db2.gz CFFXUYWWWFGTGW-GXTWGEPZSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@H]([NH2+]C[C@H]1CCC2(CCOCC2)[C@H]1O)c1ccc(Br)cc1O ZINC000374799566 565355628 /nfs/dbraw/zinc/35/56/28/565355628.db2.gz SBVFUAADCMMQRY-AHIWAGSCSA-N 1 0 384.314 3.373 10 10 GGCERO C[C@H]([NH2+]C[C@@H]1CCC2(CCOCC2)[C@H]1O)c1cc(Br)ccc1O ZINC000282685155 565791944 /nfs/dbraw/zinc/79/19/44/565791944.db2.gz AIWMKPFDSVFUIZ-DCGLDWPTSA-N 1 0 384.314 3.373 10 10 GGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1cc(Br)ccc1O ZINC000181017312 566105372 /nfs/dbraw/zinc/10/53/72/566105372.db2.gz TXZPCKNAQARJIV-GXFFZTMASA-N 1 0 381.274 3.078 10 10 GGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1cc(Br)ccc1O ZINC000181017372 566106116 /nfs/dbraw/zinc/10/61/16/566106116.db2.gz TXZPCKNAQARJIV-MFKMUULPSA-N 1 0 381.274 3.078 10 10 GGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1cc(Br)ccc1O ZINC000181017332 566106230 /nfs/dbraw/zinc/10/62/30/566106230.db2.gz TXZPCKNAQARJIV-ZWNOBZJWSA-N 1 0 381.274 3.078 10 10 GGCERO CC1(C)CN(C(=O)c2cn[nH]c2[C@@H]2CC[NH2+]C2)c2cc(Br)ccc21 ZINC000662693745 567457552 /nfs/dbraw/zinc/45/75/52/567457552.db2.gz XCUUWBIYOKWPJS-LLVKDONJSA-N 1 0 389.297 3.187 10 10 GGCERO Cc1cc(Br)cc(C[NH+]2CCC(C)(N3CCOCC3)CC2)c1O ZINC000529663327 567537253 /nfs/dbraw/zinc/53/72/53/567537253.db2.gz JROAMEZFVYESFA-UHFFFAOYSA-N 1 0 383.330 3.150 10 10 GGCERO COc1ccc([C@H](C[NH2+]Cc2ccc(N3CCOCC3)cc2)N2CCCC2)cc1 ZINC000024981494 570401482 /nfs/dbraw/zinc/40/14/82/570401482.db2.gz ATTHIIHJDFMVOU-DEOSSOPVSA-N 1 0 395.547 3.459 10 10 GGCERO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)[NH+]2CCCC2)cc1 ZINC000005098978 570416018 /nfs/dbraw/zinc/41/60/18/570416018.db2.gz LRFFYYJAYDVPCP-FQEVSTJZSA-N 1 0 391.512 3.007 10 10 GGCERO Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c(C)c1 ZINC000005098838 570416139 /nfs/dbraw/zinc/41/61/39/570416139.db2.gz QYYXIPPEYXLQHY-FQEVSTJZSA-N 1 0 389.565 3.259 10 10 GGCERO COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c1OC ZINC000005097936 570417066 /nfs/dbraw/zinc/41/70/66/570417066.db2.gz UFOZIWFMNZGNBB-FQEVSTJZSA-N 1 0 397.519 3.337 10 10 GGCERO CC[N@H+](CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(N(C)C)cc1 ZINC000007363039 570834311 /nfs/dbraw/zinc/83/43/11/570834311.db2.gz CFOYIHUXWGASTL-UHFFFAOYSA-N 1 0 394.519 3.105 10 10 GGCERO CC(C)(C)OC(=O)NC1CC[NH+](Cc2cc3c(cc2O)CCCC(=O)N3)CC1 ZINC000170591378 570848958 /nfs/dbraw/zinc/84/89/58/570848958.db2.gz GESHSCLHIKJHIH-UHFFFAOYSA-N 1 0 389.496 3.156 10 10 GGCERO C[C@H](NC(=O)CCCc1ccc(O)c(F)c1)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000170604975 570862164 /nfs/dbraw/zinc/86/21/64/570862164.db2.gz GIHNCEYGWXNCES-KRWDZBQOSA-N 1 0 399.510 3.483 10 10 GGCERO CN1CCCc2cc(CNC(=O)NCc3ccc(OCC[NH+](C)C)cc3)ccc21 ZINC000058562484 1407844834 /nfs/dbraw/zinc/84/48/34/1407844834.db2.gz BLFCCUQPQYCGKL-UHFFFAOYSA-N 1 0 396.535 3.009 10 10 GGCERO CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000092585977 1410175763 /nfs/dbraw/zinc/17/57/63/1410175763.db2.gz DXJHSDCTNPHCNY-FQEVSTJZSA-N 1 0 389.540 3.402 10 10 GGCERO Oc1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cccnn2)CC1 ZINC000170638936 1425270311 /nfs/dbraw/zinc/27/03/11/1425270311.db2.gz SLDIAKWFSLCAGF-UHFFFAOYSA-N 1 0 399.292 3.420 10 10 GGCERO CCOc1ccc(O)c(C[NH2+]Cc2ccc(S(=O)(=O)N(CC)CC)cc2)c1 ZINC000237052489 1433387334 /nfs/dbraw/zinc/38/73/34/1433387334.db2.gz HEUOYDSGGNOPCY-UHFFFAOYSA-N 1 0 392.521 3.111 10 10 GGCERO CC(=O)c1cc(F)cc(C[NH2+][C@H](Cc2ccccc2)[C@H](O)C(F)(F)F)c1O ZINC001473750814 1126198886 /nfs/dbraw/zinc/19/88/86/1126198886.db2.gz ZKFHQGNSCADMEL-AEFFLSMTSA-N 1 0 385.357 3.358 10 10 GGCERO Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)c(C)c1 ZINC000005098839 204110663 /nfs/dbraw/zinc/11/06/63/204110663.db2.gz QYYXIPPEYXLQHY-HXUWFJFHSA-N 1 0 389.565 3.259 10 10 GGCERO COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005097704 204111138 /nfs/dbraw/zinc/11/11/38/204111138.db2.gz RRHLLBYPFWPPGG-GOSISDBHSA-N 1 0 375.900 3.447 10 10 GGCERO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1 ZINC000005098947 204111696 /nfs/dbraw/zinc/11/16/96/204111696.db2.gz PSCPJLFNGLQHGM-NRFANRHFSA-N 1 0 387.549 3.176 10 10 GGCERO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000008427915 204276229 /nfs/dbraw/zinc/27/62/29/204276229.db2.gz OIUJEOKWXMDBNC-UHFFFAOYSA-N 1 0 394.471 3.460 10 10 GGCERO COc1ccccc1[C@@H](C[NH2+]Cc1ccc(N2CCOCC2)cc1)N1CCCC1 ZINC000022924727 204794353 /nfs/dbraw/zinc/79/43/53/204794353.db2.gz STENGRZCXLOTJL-HSZRJFAPSA-N 1 0 395.547 3.459 10 10 GGCERO C[C@H]([NH2+][C@@H]1CCCN(c2ncccn2)C1)c1ccc(Br)cc1O ZINC000185061157 565175210 /nfs/dbraw/zinc/17/52/10/565175210.db2.gz ZOIALBXQVWDQSR-GXTWGEPZSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@@H]([NH2+][C@H]1CCCN(c2ncccn2)C1)c1cc(Br)ccc1O ZINC000185060720 565175649 /nfs/dbraw/zinc/17/56/49/565175649.db2.gz NBNTVUNFQSBYNC-OCCSQVGLSA-N 1 0 377.286 3.264 10 10 GGCERO CC[C@@H]([NH2+][C@@H]1CCCn2nc(COC)nc21)c1cc(Br)ccc1O ZINC000185213880 565186749 /nfs/dbraw/zinc/18/67/49/565186749.db2.gz JWKRRNHJWDEHNY-ZIAGYGMSSA-N 1 0 395.301 3.468 10 10 GGCERO CC[C@H]([NH2+][C@@H]1CCCn2nc(COC)nc21)c1cc(Br)ccc1O ZINC000185213864 565187015 /nfs/dbraw/zinc/18/70/15/565187015.db2.gz JWKRRNHJWDEHNY-UONOGXRCSA-N 1 0 395.301 3.468 10 10 GGCERO C[C@H]([NH2+][C@H]1CCCN(c2cccnn2)C1)c1cc(Br)ccc1O ZINC000186050491 565237255 /nfs/dbraw/zinc/23/72/55/565237255.db2.gz FXORNUPTOLQBBN-JSGCOSHPSA-N 1 0 377.286 3.264 10 10 GGCERO Cc1cc(Br)cc([C@@H](C)[NH2+]Cc2cccnc2-n2cncn2)c1O ZINC000187005779 565301470 /nfs/dbraw/zinc/30/14/70/565301470.db2.gz IUDJGNRAINUSMR-GFCCVEGCSA-N 1 0 388.269 3.290 10 10 GGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1cc(Br)cc(C)c1O ZINC000187306310 565321430 /nfs/dbraw/zinc/32/14/30/565321430.db2.gz CEBWYLGTJSDSAJ-FZMZJTMJSA-N 1 0 395.301 3.387 10 10 GGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1cc(Br)cc(C)c1O ZINC000187306297 565321601 /nfs/dbraw/zinc/32/16/01/565321601.db2.gz CEBWYLGTJSDSAJ-RISCZKNCSA-N 1 0 395.301 3.387 10 10 GGCERO C[C@H]([NH2+]C[C@H]1CCC2(CCOCC2)[C@@H]1O)c1ccc(Br)cc1O ZINC000374799569 565355633 /nfs/dbraw/zinc/35/56/33/565355633.db2.gz SBVFUAADCMMQRY-OGHNNQOOSA-N 1 0 384.314 3.373 10 10 GGCERO C[C@@H]([NH2+]Cc1cccc(N2CCOCC2)n1)c1cc(Br)ccc1O ZINC000274752545 565378974 /nfs/dbraw/zinc/37/89/74/565378974.db2.gz BFLCWPNSZYGRNT-CYBMUJFWSA-N 1 0 392.297 3.237 10 10 GGCERO COc1cc(Br)cc(C[N@H+]2CC=C(c3ccnn3C)CC2)c1O ZINC000377714978 565494101 /nfs/dbraw/zinc/49/41/01/565494101.db2.gz IYJCQHQXMVASHZ-UHFFFAOYSA-N 1 0 378.270 3.186 10 10 GGCERO COc1ccc(O)c(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3ccccc3O)C2)c1 ZINC000015830405 570268742 /nfs/dbraw/zinc/26/87/42/570268742.db2.gz SXRIMSRUFDEAFG-GOSISDBHSA-N 1 0 381.476 3.052 10 10 GGCERO Cc1ccc(NC(=O)CN2CC[NH+](Cc3c(O)ccc4ccncc43)CC2)cc1 ZINC000021970710 570300511 /nfs/dbraw/zinc/30/05/11/570300511.db2.gz WGLZCOCDZUEFLT-UHFFFAOYSA-N 1 0 390.487 3.005 10 10 GGCERO Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c1 ZINC000022417387 570889903 /nfs/dbraw/zinc/88/99/03/570889903.db2.gz CMACDFKBACHLFV-QHCPKHFHSA-N 1 0 394.563 3.088 10 10 GGCERO O=c1[nH]c2ccccc2n1C1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000121801810 1414261818 /nfs/dbraw/zinc/26/18/18/1414261818.db2.gz ZJSBIKDZASGHTB-UHFFFAOYSA-N 1 0 392.503 3.003 10 10 GGCERO COc1cc(O)c(C[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC ZINC000179433508 1429374222 /nfs/dbraw/zinc/37/42/22/1429374222.db2.gz PQIKAITYTJFNKE-UHFFFAOYSA-N 1 0 397.397 3.145 10 10 GGCERO O=C(C1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1)N1CCCCCC1 ZINC000179753102 1429539907 /nfs/dbraw/zinc/53/99/07/1429539907.db2.gz AGNPBPNPOPTESK-UHFFFAOYSA-N 1 0 385.552 3.138 10 10 GGCERO C[NH+](C)C[C@H]1CN(Cc2c(O)ccc3cc(Br)ccc32)CCO1 ZINC000152969802 1422311894 /nfs/dbraw/zinc/31/18/94/1422311894.db2.gz RHNSUYNHIFDAFY-HNNXBMFYSA-N 1 0 379.298 3.070 10 10 GGCERO O=[N+]([O-])c1cc(C[NH2+]C2(CO)Cc3ccccc3C2)ccc1N1CCCCC1 ZINC000734845812 1126106860 /nfs/dbraw/zinc/10/68/60/1126106860.db2.gz HPTNGXOHBHGADG-UHFFFAOYSA-N 1 0 381.476 3.205 10 10 GGCERO CC(=O)c1cc(F)cc(C[NH2+][C@@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)c1O ZINC001473750815 1126198831 /nfs/dbraw/zinc/19/88/31/1126198831.db2.gz ZKFHQGNSCADMEL-FUHWJXTLSA-N 1 0 385.357 3.358 10 10 GGCERO Cc1cc(C)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c1 ZINC000022417389 207253138 /nfs/dbraw/zinc/25/31/38/207253138.db2.gz CMACDFKBACHLFV-HSZRJFAPSA-N 1 0 394.563 3.088 10 10 GGCERO O=C(CN1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1)Nc1ccccc1Cl ZINC000022795798 207261636 /nfs/dbraw/zinc/26/16/36/207261636.db2.gz ZTRCJZGYHVYNIC-UHFFFAOYSA-N 1 0 399.922 3.291 10 10 GGCERO COC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccccn3)CC2)c1O ZINC000024045507 207286301 /nfs/dbraw/zinc/28/63/01/207286301.db2.gz NKXUNHGYIMLUJN-UHFFFAOYSA-N 1 0 377.444 3.049 10 10 GGCERO COc1ccc([C@@H](C[NH2+]Cc2ccc(N3CCOCC3)cc2)N2CCCC2)cc1 ZINC000024981488 207299068 /nfs/dbraw/zinc/29/90/68/207299068.db2.gz ATTHIIHJDFMVOU-XMMPIXPASA-N 1 0 395.547 3.459 10 10 GGCERO CNC(=O)CN1CCC([NH2+]Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1 ZINC000030905807 207377001 /nfs/dbraw/zinc/37/70/01/207377001.db2.gz HQRQGAAJRGIERF-UHFFFAOYSA-N 1 0 388.943 3.048 10 10 GGCERO Cc1nc(C)n(C[C@H]2CCC[N@H+](Cc3cc(Br)ccc3O)C2)n1 ZINC000121909062 564392543 /nfs/dbraw/zinc/39/25/43/564392543.db2.gz XOLCXFPUDZWEEL-AWEZNQCLSA-N 1 0 379.302 3.275 10 10 GGCERO C[C@H]([NH2+]Cc1cc(Br)ccc1O)c1ccc(NS(C)(=O)=O)cc1 ZINC000069350472 564837977 /nfs/dbraw/zinc/83/79/77/564837977.db2.gz MIGGHTIUURAWQB-NSHDSACASA-N 1 0 399.310 3.377 10 10 GGCERO C[C@@H]([NH2+]Cc1cc(Br)ccc1O)c1ccc(NS(C)(=O)=O)cc1 ZINC000069350473 564838186 /nfs/dbraw/zinc/83/81/86/564838186.db2.gz MIGGHTIUURAWQB-LLVKDONJSA-N 1 0 399.310 3.377 10 10 GGCERO CC[C@@H]([NH2+][C@H]1CCCn2nc(COC)nc21)c1cc(Br)ccc1O ZINC000185213912 565187275 /nfs/dbraw/zinc/18/72/75/565187275.db2.gz JWKRRNHJWDEHNY-KGLIPLIRSA-N 1 0 395.301 3.468 10 10 GGCERO C[C@@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccc(Br)cc1O ZINC000186051413 565237142 /nfs/dbraw/zinc/23/71/42/565237142.db2.gz CFFXUYWWWFGTGW-TZMCWYRMSA-N 1 0 377.286 3.264 10 10 GGCERO O=C(C1CC[NH+](Cc2cc(Br)ccc2O)CC1)N1CCCCC1 ZINC000162632533 565323569 /nfs/dbraw/zinc/32/35/69/565323569.db2.gz QWURBZRLWIAOSV-UHFFFAOYSA-N 1 0 381.314 3.379 10 10 GGCERO C[C@H]([NH2+]Cc1cccc(N2CCOCC2)n1)c1cc(Br)ccc1O ZINC000274752550 565379470 /nfs/dbraw/zinc/37/94/70/565379470.db2.gz BFLCWPNSZYGRNT-ZDUSSCGKSA-N 1 0 392.297 3.237 10 10 GGCERO CCOC(=O)c1csc(CC[NH2+]Cc2cc(Br)ccc2O)n1 ZINC000190342846 565524741 /nfs/dbraw/zinc/52/47/41/565524741.db2.gz MFKQFSYYCBXOOK-UHFFFAOYSA-N 1 0 385.283 3.120 10 10 GGCERO Oc1cc2c(cc1C[NH2+][C@@H]1CCOc3c(Br)cccc31)OCO2 ZINC000281855178 565752470 /nfs/dbraw/zinc/75/24/70/565752470.db2.gz BNLYNAMYVZYXLB-CYBMUJFWSA-N 1 0 378.222 3.497 10 10 GGCERO C[C@H]([NH2+]C[C@@H]1CCC2(CCOCC2)[C@@H]1O)c1cc(Br)ccc1O ZINC000282685158 565792972 /nfs/dbraw/zinc/79/29/72/565792972.db2.gz AIWMKPFDSVFUIZ-GDZNZVCISA-N 1 0 384.314 3.373 10 10 GGCERO Cc1cc(Br)cc(C[NH+]2CCC(c3nnc4n3CCC4)CC2)c1O ZINC000362044435 565975433 /nfs/dbraw/zinc/97/54/33/565975433.db2.gz ZRAJESMEOAAQLY-UHFFFAOYSA-N 1 0 391.313 3.380 10 10 GGCERO COc1cc(Br)cc(C[NH2+]C[C@H](n2cccn2)C(F)(F)F)c1O ZINC000527747674 567371646 /nfs/dbraw/zinc/37/16/46/567371646.db2.gz ZVNSIAQJJVXSSS-LBPRGKRZSA-N 1 0 394.191 3.253 10 10 GGCERO Cc1cc(Br)cc(C[NH2+]C[C@@H]2c3ccccc3C(=O)N2C)c1O ZINC000529670346 567539674 /nfs/dbraw/zinc/53/96/74/567539674.db2.gz SKHHXYPQKJVJKX-MRXNPFEDSA-N 1 0 375.266 3.380 10 10 GGCERO COc1cc(Br)cc(CNc2ccc3c(c2)OCC[NH2+]C3)c1O ZINC000530182049 567579487 /nfs/dbraw/zinc/57/94/87/567579487.db2.gz QPQRGXYAVQYUOG-UHFFFAOYSA-N 1 0 379.254 3.257 10 10 GGCERO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1 ZINC000005098948 570416206 /nfs/dbraw/zinc/41/62/06/570416206.db2.gz PSCPJLFNGLQHGM-OAQYLSRUSA-N 1 0 387.549 3.176 10 10 GGCERO COc1cc(OC)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c1 ZINC000005097905 570417177 /nfs/dbraw/zinc/41/71/77/570417177.db2.gz HZKPRYHUVGURIV-JOCHJYFZSA-N 1 0 397.519 3.337 10 10 GGCERO COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1OC ZINC000005098068 570417389 /nfs/dbraw/zinc/41/73/89/570417389.db2.gz QAJRMKCZWIGBON-FQEVSTJZSA-N 1 0 397.519 3.337 10 10 GGCERO CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)[NH+]2CCCC2)cc1 ZINC000005098078 570417439 /nfs/dbraw/zinc/41/74/39/570417439.db2.gz FIHJWTAPVRWKJA-IBGZPJMESA-N 1 0 381.476 3.048 10 10 GGCERO CCN(CC)c1ccc(CN2CC[C@@H]([NH+](C)C)[C@@H](CCC(=O)OC)C2)cc1 ZINC000012166836 570619517 /nfs/dbraw/zinc/61/95/17/570619517.db2.gz SWPVVFGWSAMUEV-PZJWPPBQSA-N 1 0 375.557 3.238 10 10 GGCERO Cc1nc([N+](=O)[O-])c(N[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)n1C ZINC000101101404 570813048 /nfs/dbraw/zinc/81/30/48/570813048.db2.gz SCZGIWFQAPKJPK-AWEZNQCLSA-N 1 0 379.848 3.072 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@H](Oc3cccnc3)C2)c1O ZINC000093690720 1410260288 /nfs/dbraw/zinc/26/02/88/1410260288.db2.gz RYHWSRWPXOYENC-HNNXBMFYSA-N 1 0 379.254 3.212 10 10 GGCERO CC(=O)N[C@H]1CCC[N@H+](Cc2c(O)ccc3cc(Br)ccc32)C1 ZINC000124062214 1414877980 /nfs/dbraw/zinc/87/79/80/1414877980.db2.gz WKUNBTGZDOUOTJ-HNNXBMFYSA-N 1 0 377.282 3.408 10 10 GGCERO CCOc1ccc(O)c(C[NH+]2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1 ZINC000154742214 1423018640 /nfs/dbraw/zinc/01/86/40/1423018640.db2.gz FIFRHFCSUKDMBB-UHFFFAOYSA-N 1 0 386.467 3.458 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@H](C(=O)OC(C)(C)C)C2)c1O ZINC000179959733 1429662764 /nfs/dbraw/zinc/66/27/64/1429662764.db2.gz UXSZXQJMTFYCSN-NSHDSACASA-N 1 0 386.286 3.327 10 10 GGCERO COc1cc(O)c(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)cc1OC ZINC000159533280 1424511265 /nfs/dbraw/zinc/51/12/65/1424511265.db2.gz DQMWCNLRXAQBMN-UHFFFAOYSA-N 1 0 376.497 3.024 10 10 GGCERO COc1cc(O)c(C[NH+]2CCC(NC(=O)C3CCCCC3)CC2)cc1OC ZINC000159991061 1424560114 /nfs/dbraw/zinc/56/01/14/1424560114.db2.gz OLPHQGHNTIZMLS-UHFFFAOYSA-N 1 0 376.497 3.070 10 10 GGCERO CN(C)c1ccc(C[NH+]2CCN(c3ccc(Br)cn3)CC2)cc1 ZINC000195569816 1433340086 /nfs/dbraw/zinc/34/00/86/1433340086.db2.gz KHYLELRDPCYSPH-UHFFFAOYSA-N 1 0 375.314 3.232 10 10 GGCERO CCOc1ccc(O)c(C[NH2+]C2CCN(C(=O)Cc3ccccc3OC)CC2)c1 ZINC000237068381 1433387812 /nfs/dbraw/zinc/38/78/12/1433387812.db2.gz FKUGAESOUMFCJN-UHFFFAOYSA-N 1 0 398.503 3.123 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@@H](C)[C@H](n3ccnc3)C2)c1O ZINC000245724916 1433506116 /nfs/dbraw/zinc/50/61/16/1433506116.db2.gz DRERKLKYEBXORD-IUODEOHRSA-N 1 0 380.286 3.443 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@H](C)[C@H](n3ccnc3)C2)c1O ZINC000245724925 1433506291 /nfs/dbraw/zinc/50/62/91/1433506291.db2.gz DRERKLKYEBXORD-SWLSCSKDSA-N 1 0 380.286 3.443 10 10 GGCERO COc1ccc(O)c(C[NH2+][C@@]2(CO)CCc3cc(Br)ccc3C2)c1 ZINC000862480116 1126113052 /nfs/dbraw/zinc/11/30/52/1126113052.db2.gz NZIKLYZNASCKIF-IBGZPJMESA-N 1 0 392.293 3.173 10 10 GGCERO CC(=O)c1cc(F)cc(C[NH2+][C@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)c1O ZINC001473750816 1126198847 /nfs/dbraw/zinc/19/88/47/1126198847.db2.gz ZKFHQGNSCADMEL-SJLPKXTDSA-N 1 0 385.357 3.358 10 10 GGCERO Oc1cc2c(cc1C[N@@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)OCO2 ZINC000014180210 210107742 /nfs/dbraw/zinc/10/77/42/210107742.db2.gz KNDCLPRGHZIYBJ-UHFFFAOYSA-N 1 0 395.381 3.247 10 10 GGCERO C[N@@H+]1CCCN([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000245297600 209218337 /nfs/dbraw/zinc/21/83/37/209218337.db2.gz UJRBMTQUMQJDHR-NVWMPKGRSA-N 1 0 391.475 3.371 10 10 GGCERO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)s2)[NH+](C)C)cc1 ZINC000005098892 564212670 /nfs/dbraw/zinc/21/26/70/564212670.db2.gz DBPXMNQTLLXLIW-CQSZACIVSA-N 1 0 387.958 3.049 10 10 GGCERO Cc1nc(C)n(C[C@@H]2CCC[N@H+](Cc3cc(Br)ccc3O)C2)n1 ZINC000121908902 564392155 /nfs/dbraw/zinc/39/21/55/564392155.db2.gz XOLCXFPUDZWEEL-CQSZACIVSA-N 1 0 379.302 3.275 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CCC[C@H](Cc3noc(C)n3)C2)c1O ZINC000092813783 564881484 /nfs/dbraw/zinc/88/14/84/564881484.db2.gz ISRORWWORIVDQF-GFCCVEGCSA-N 1 0 396.285 3.309 10 10 GGCERO C[C@H]([NH2+]C1CCN(c2ncccn2)CC1)c1cc(Br)ccc1O ZINC000185023498 565172546 /nfs/dbraw/zinc/17/25/46/565172546.db2.gz HFMLSSSDYSIXFR-LBPRGKRZSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@H]([NH2+]C1CCN(c2ncccn2)CC1)c1ccc(Br)cc1O ZINC000185023707 565173275 /nfs/dbraw/zinc/17/32/75/565173275.db2.gz ZMRSGMLEGGAWPQ-LBPRGKRZSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@H]([NH2+][C@H]1CCCN(c2ncccn2)C1)c1ccc(Br)cc1O ZINC000185061190 565175344 /nfs/dbraw/zinc/17/53/44/565175344.db2.gz ZOIALBXQVWDQSR-JSGCOSHPSA-N 1 0 377.286 3.264 10 10 GGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc(Br)cc1O ZINC000185775857 565220066 /nfs/dbraw/zinc/22/00/66/565220066.db2.gz FEIIRAILNRGXJE-ZWNOBZJWSA-N 1 0 381.274 3.078 10 10 GGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc(Br)cc1O ZINC000185775834 565220758 /nfs/dbraw/zinc/22/07/58/565220758.db2.gz FEIIRAILNRGXJE-GXFFZTMASA-N 1 0 381.274 3.078 10 10 GGCERO C[C@@H]([NH2+][C@H]1CCCN(c2cccnn2)C1)c1ccc(Br)cc1O ZINC000186051445 565237546 /nfs/dbraw/zinc/23/75/46/565237546.db2.gz CFFXUYWWWFGTGW-OCCSQVGLSA-N 1 0 377.286 3.264 10 10 GGCERO Oc1cc2c(cc1C[NH2+][C@H]1CCOc3c(Br)cccc31)OCO2 ZINC000281855182 565752968 /nfs/dbraw/zinc/75/29/68/565752968.db2.gz BNLYNAMYVZYXLB-ZDUSSCGKSA-N 1 0 378.222 3.497 10 10 GGCERO Cc1cc(Br)cc(C[NH2+]C[C@@H]2CCC3(CCOCC3)[C@@H]2O)c1O ZINC000282912915 565802952 /nfs/dbraw/zinc/80/29/52/565802952.db2.gz DPIQLXGVRWYCCD-SUMWQHHRSA-N 1 0 384.314 3.120 10 10 GGCERO Oc1ccc(Br)cc1C[NH+]1CCC(c2nnc3n2CCC3)CC1 ZINC000362624430 565981091 /nfs/dbraw/zinc/98/10/91/565981091.db2.gz WCKNBFWLYJRAPN-UHFFFAOYSA-N 1 0 377.286 3.072 10 10 GGCERO Cc1cc(Br)cc(C[NH+]2CCC(c3ccnn3CCO)CC2)c1O ZINC000179982241 566023165 /nfs/dbraw/zinc/02/31/65/566023165.db2.gz JMHILAARUOSMRD-UHFFFAOYSA-N 1 0 394.313 3.032 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CCC[C@H]2Cn2ccnc2C)c1O ZINC000180122204 566033927 /nfs/dbraw/zinc/03/39/27/566033927.db2.gz VOQSMPVAKWAXHM-HNNXBMFYSA-N 1 0 380.286 3.333 10 10 GGCERO CO[C@@H]1C[C@@H](c2nc(C)no2)N(Cc2cc(Br)cc(C)c2O)C1 ZINC000248806108 566090086 /nfs/dbraw/zinc/09/00/86/566090086.db2.gz BFMAYFRIKZHSPT-KGLIPLIRSA-N 1 0 382.258 3.117 10 10 GGCERO COc1cc(Br)cc(C[NH2+]C[C@@H](n2cccn2)C(F)(F)F)c1O ZINC000527747672 567372500 /nfs/dbraw/zinc/37/25/00/567372500.db2.gz ZVNSIAQJJVXSSS-GFCCVEGCSA-N 1 0 394.191 3.253 10 10 GGCERO COc1cc(Br)cc(C[NH2+]C[C@H]2c3ccccc3C(=O)N2C)c1O ZINC000527806116 567375183 /nfs/dbraw/zinc/37/51/83/567375183.db2.gz LFGUSUYXFPYLFE-HNNXBMFYSA-N 1 0 391.265 3.080 10 10 GGCERO CN(C)c1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)[NH+](C)C)cc1 ZINC000005097674 570417115 /nfs/dbraw/zinc/41/71/15/570417115.db2.gz ZRRJZTZKFWZYRQ-IBGZPJMESA-N 1 0 375.900 3.204 10 10 GGCERO COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1 ZINC000005097896 570417189 /nfs/dbraw/zinc/41/71/89/570417189.db2.gz RKVLQZVPCHEEIV-QFIPXVFZSA-N 1 0 381.520 3.257 10 10 GGCERO COc1cccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cccc(OC)c3O)C2)c1 ZINC000065298262 570787358 /nfs/dbraw/zinc/78/73/58/570787358.db2.gz CYKMUQSCBFPZEC-FQEVSTJZSA-N 1 0 395.503 3.355 10 10 biogenic GGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@@H](Oc3cccnc3)C2)c1O ZINC000093690723 1410260136 /nfs/dbraw/zinc/26/01/36/1410260136.db2.gz RYHWSRWPXOYENC-OAHLLOKOSA-N 1 0 379.254 3.212 10 10 GGCERO COc1ccc(CN2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c(OC)c1OC ZINC000121067289 1413994773 /nfs/dbraw/zinc/99/47/73/1413994773.db2.gz GJUANPSEZAEHLA-UHFFFAOYSA-N 1 0 399.535 3.096 10 10 GGCERO COc1ccc(N2CC[NH+](CCCNC(=O)c3csc(C)c3C)CC2)cc1 ZINC000179659168 1429494965 /nfs/dbraw/zinc/49/49/65/1429494965.db2.gz XUKSHGQVKGWHAR-UHFFFAOYSA-N 1 0 387.549 3.316 10 10 GGCERO CCOc1cccc(C[NH+]2CCN(c3ccc(Br)cn3)CC2)c1O ZINC000180037322 1429707130 /nfs/dbraw/zinc/70/71/30/1429707130.db2.gz FYJMYOZZHUSQIE-UHFFFAOYSA-N 1 0 392.297 3.271 10 10 GGCERO CC[NH+]1CCN(c2ccc(CNC(=O)Nc3ccc4c(c3)CCO4)cc2F)CC1 ZINC000171751303 1425810907 /nfs/dbraw/zinc/81/09/07/1425810907.db2.gz CFSLHBTUSXKBOW-UHFFFAOYSA-N 1 0 398.482 3.224 10 10 GGCERO CC(C)(C)OC(=O)N1CCC([NH2+]Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000236740529 1433377620 /nfs/dbraw/zinc/37/76/20/1433377620.db2.gz IVDMWFMGNFWSJI-UHFFFAOYSA-N 1 0 375.513 3.012 10 10 GGCERO COc1cccc(C[NH2+][C@]2(CO)CCc3cc(Br)ccc3C2)c1O ZINC000858241089 1126112814 /nfs/dbraw/zinc/11/28/14/1126112814.db2.gz WXXLNCYFRJCQAF-LJQANCHMSA-N 1 0 392.293 3.173 10 10 GGCERO O=C([C@H]1CCC[N@@H+](Cc2c3c(ccc2O)oc2c3CCCC2)C1)N1CCOCC1 ZINC000054447849 222014000 /nfs/dbraw/zinc/01/40/00/222014000.db2.gz IEUBLUSUNVNVDB-INIZCTEOSA-N 1 0 398.503 3.088 10 10 GGCERO CCN1C(=O)/C(=C/c2ccc(OC)c(C[NH+]3CCSCC3)c2)SC1=S ZINC000001016006 564182508 /nfs/dbraw/zinc/18/25/08/564182508.db2.gz QSVBSOXHUUSBOQ-WJDWOHSUSA-N 1 0 394.587 3.465 10 10 GGCERO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)o2)[NH+](C)C)cc1 ZINC000005097762 564212277 /nfs/dbraw/zinc/21/22/77/564212277.db2.gz IAIOKRHFQHFIEZ-CQSZACIVSA-N 1 0 380.286 3.141 10 10 GGCERO COc1cc(Br)cc(C[NH+]2CCC(Cn3cccn3)CC2)c1O ZINC000122055112 564398193 /nfs/dbraw/zinc/39/81/93/564398193.db2.gz FAQFRUKKTWYNFJ-UHFFFAOYSA-N 1 0 380.286 3.272 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CCC[C@@H](Cc3noc(C)n3)C2)c1O ZINC000092813782 564881588 /nfs/dbraw/zinc/88/15/88/564881588.db2.gz ISRORWWORIVDQF-LBPRGKRZSA-N 1 0 396.285 3.309 10 10 GGCERO Cc1cc(Cl)cc(C[NH2+]Cc2ccc(N3CCCS3(=O)=O)cc2)c1O ZINC000184429955 565134855 /nfs/dbraw/zinc/13/48/55/565134855.db2.gz WHSJOEIYFQROOU-UHFFFAOYSA-N 1 0 380.897 3.184 10 10 GGCERO C[C@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1cc(Br)ccc1O ZINC000186050453 565237468 /nfs/dbraw/zinc/23/74/68/565237468.db2.gz FXORNUPTOLQBBN-GXTWGEPZSA-N 1 0 377.286 3.264 10 10 GGCERO C[C@H]([NH2+]C[C@@H]1CCC2(CCOCC2)[C@H]1O)c1ccc(Br)cc1O ZINC000374799567 565355904 /nfs/dbraw/zinc/35/59/04/565355904.db2.gz SBVFUAADCMMQRY-DCGLDWPTSA-N 1 0 384.314 3.373 10 10 GGCERO Cc1cc(Br)cc(C[N@@H+](C)C2CCN(c3cnccn3)CC2)c1O ZINC000375917623 565413180 /nfs/dbraw/zinc/41/31/80/565413180.db2.gz CDKAWUBIDFNMLB-UHFFFAOYSA-N 1 0 391.313 3.354 10 10 GGCERO Cc1cc(Br)cc(C[NH2+]C[C@H]2CCC3(CCOCC3)[C@@H]2O)c1O ZINC000282912830 565802895 /nfs/dbraw/zinc/80/28/95/565802895.db2.gz DPIQLXGVRWYCCD-CXAGYDPISA-N 1 0 384.314 3.120 10 10 GGCERO Cc1cc(Br)cc(C[N@H+]2CCC[C@@H]([C@@H](O)c3nccn3C)C2)c1O ZINC000245942040 566012500 /nfs/dbraw/zinc/01/25/00/566012500.db2.gz UQUDHIQXWVNEAW-CXAGYDPISA-N 1 0 394.313 3.142 10 10 GGCERO COc1cc(Br)cc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2C)c1O ZINC000180122222 566034126 /nfs/dbraw/zinc/03/41/26/566034126.db2.gz VOQSMPVAKWAXHM-OAHLLOKOSA-N 1 0 380.286 3.333 10 10 GGCERO Cc1cc(Br)c([O-])c(C[NH+]2CCC(CO[C@H]3CC[NH2+]C3)CC2)c1 ZINC000530248514 567587961 /nfs/dbraw/zinc/58/79/61/567587961.db2.gz LRGUWRBHDCVQLA-INIZCTEOSA-N 1 0 383.330 3.054 10 10 GGCERO CCOc1cccc(CN2CC[N@H+](CCCc3ccccc3)[C@@H](CCO)C2)c1O ZINC000020782923 570280303 /nfs/dbraw/zinc/28/03/03/570280303.db2.gz YEIYNXGJTDZSBJ-QFIPXVFZSA-N 1 0 398.547 3.292 10 10 GGCERO CCCNC(=O)C1CC[NH+](Cc2c(O)c(C(=O)OC)cc3ccccc32)CC1 ZINC000024990955 570402274 /nfs/dbraw/zinc/40/22/74/570402274.db2.gz SVPVRFFQWNWVGO-UHFFFAOYSA-N 1 0 384.476 3.070 10 10 GGCERO CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)[NH+](C)C)cc1 ZINC000005097673 570417123 /nfs/dbraw/zinc/41/71/23/570417123.db2.gz ZRRJZTZKFWZYRQ-LJQANCHMSA-N 1 0 375.900 3.204 10 10 GGCERO COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1OC ZINC000005098067 570417400 /nfs/dbraw/zinc/41/74/00/570417400.db2.gz QAJRMKCZWIGBON-HXUWFJFHSA-N 1 0 397.519 3.337 10 10 GGCERO C[N@@H+]1CCCN([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000022037259 570778831 /nfs/dbraw/zinc/77/88/31/570778831.db2.gz UJRBMTQUMQJDHR-LRVSTDGRSA-N 1 0 391.475 3.371 10 10 GGCERO COc1ccc(N2CCN(C(=O)CC[N@H+](C)Cc3ccc(C)cc3C)CC2)cc1 ZINC000032776750 570799157 /nfs/dbraw/zinc/79/91/57/570799157.db2.gz DJSCIDJZCNKROD-UHFFFAOYSA-N 1 0 395.547 3.483 10 10 GGCERO C[C@@H](NC(=O)CCCc1ccc(O)c(F)c1)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000170604976 570862331 /nfs/dbraw/zinc/86/23/31/570862331.db2.gz GIHNCEYGWXNCES-QGZVFWFLSA-N 1 0 399.510 3.483 10 10 GGCERO COc1ccc(S(=O)(=O)Nc2cccc(C[NH2+]Cc3ccccc3O)c2)cc1 ZINC000115627030 1412738879 /nfs/dbraw/zinc/73/88/79/1412738879.db2.gz HSTMKBADVJJDTL-UHFFFAOYSA-N 1 0 398.484 3.491 10 10 GGCERO CC(=O)N[C@@H]1CCC[N@H+](Cc2c(O)ccc3cc(Br)ccc32)C1 ZINC000124061979 1414878079 /nfs/dbraw/zinc/87/80/79/1414878079.db2.gz WKUNBTGZDOUOTJ-OAHLLOKOSA-N 1 0 377.282 3.408 10 10 GGCERO C[NH+](C)C[C@@H]1CN(Cc2c(O)ccc3cc(Br)ccc32)CCO1 ZINC000152969688 1422311861 /nfs/dbraw/zinc/31/18/61/1422311861.db2.gz RHNSUYNHIFDAFY-OAHLLOKOSA-N 1 0 379.298 3.070 10 10 GGCERO CC(C)(C)OC(=O)N[C@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000154892111 1423070352 /nfs/dbraw/zinc/07/03/52/1423070352.db2.gz FVUPNTVDNFZTAZ-SFHVURJKSA-N 1 0 375.513 3.012 10 10 GGCERO Oc1cc(OCc2ccccc2)ccc1C[NH+]1CCN(c2cccnn2)CC1 ZINC000183033692 1430597430 /nfs/dbraw/zinc/59/74/30/1430597430.db2.gz NCRUFSHJBZGEFO-UHFFFAOYSA-N 1 0 376.460 3.083 10 10 GGCERO