smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CC[NH+]1CCCC1)N1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000001624827 557277069 /nfs/dbraw/zinc/27/70/69/557277069.db2.gz MQKOVQRHVUBDFD-QFFDILLMSA-N 1 0 400.522 4.051 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 ZINC000024672003 568512851 /nfs/dbraw/zinc/51/28/51/568512851.db2.gz AVWVQVZGMPJXSA-QFIPXVFZSA-N 1 0 416.562 4.272 40 30 HIEBRO Cc1cc(C)c(NC(=O)C[N+](C)(C)C[C@@H](O)COc2cccc3ccccc32)c(C)c1 ZINC000002017809 569151283 /nfs/dbraw/zinc/15/12/83/569151283.db2.gz NZIABLNBSAKBCW-JOCHJYFZSA-O 1 0 421.561 4.220 40 30 HIEBRO CS(=O)(=O)c1ccc(C(=O)C[n+]2ccc(CCCC3CCCCC3)cc2)cc1 ZINC000001694387 557281000 /nfs/dbraw/zinc/28/10/00/557281000.db2.gz SKGQCFFNJOGRBX-UHFFFAOYSA-N 1 0 400.564 4.164 40 30 HIEBRO CC[N@@H+]1CCC[C@H](Nc2cc(C)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)C1 ZINC000005650377 557666623 /nfs/dbraw/zinc/66/66/23/557666623.db2.gz ULEFBGMSKLBBKF-AWEZNQCLSA-N 1 0 422.364 4.046 40 30 HIEBRO C[NH+]=C(NCc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000017747688 560869797 /nfs/dbraw/zinc/86/97/97/560869797.db2.gz UMGGIKPQVRWVBR-INIZCTEOSA-N 1 0 422.337 4.134 40 30 HIEBRO COc1ccccc1N1CC[NH+](C[C@H](S)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000247882432 569315719 /nfs/dbraw/zinc/31/57/19/569315719.db2.gz RLRPQSHQFUGEOP-UFYCRDLUSA-N 1 0 406.636 4.347 40 30 HIEBRO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[NH2+]CCO ZINC000006415715 560631271 /nfs/dbraw/zinc/63/12/71/560631271.db2.gz JREAFELZSSHHGP-FPVCRCAZSA-N 1 0 403.563 4.246 40 30 HIEBRO COc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC ZINC000019682455 568823103 /nfs/dbraw/zinc/82/31/03/568823103.db2.gz IYDBMPBYOUDBSS-IMRQLAEWSA-N 1 0 413.521 4.425 40 30 HIEBRO C[C@@H](CCc1ccco1)[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004084816 560598558 /nfs/dbraw/zinc/59/85/58/560598558.db2.gz RFDZLHQISAXUIQ-YTRVSVCQSA-N 1 0 401.547 4.060 40 30 HIEBRO N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCC[N@H+]2Cc2cc(F)ccc2F)CC1 ZINC000585100341 568742129 /nfs/dbraw/zinc/74/21/29/568742129.db2.gz DKWSHFQLNZIDTH-XMMPIXPASA-N 1 0 409.480 4.497 40 30 HIEBRO COc1ccccc1N1CC[NH+](C[C@@H](S)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000057600762 568927809 /nfs/dbraw/zinc/92/78/09/568927809.db2.gz RLRPQSHQFUGEOP-VAMGGRTRSA-N 1 0 406.636 4.347 40 30 HIEBRO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@@H+]3Cc3cccc4[nH]ccc43)cn2)cn1 ZINC000585294091 571305455 /nfs/dbraw/zinc/30/54/55/571305455.db2.gz NOFCAYWVRRHXSN-HSZRJFAPSA-N 1 0 409.497 4.695 40 30 HIEBRO C[NH+](C)Cc1cc(/C=C\C(=O)c2ccc(Br)cc2)cc(C[NH+](C)C)c1[O-] ZINC000005843074 557677276 /nfs/dbraw/zinc/67/72/76/557677276.db2.gz KHLXXSIJHPFZPM-YHYXMXQVSA-N 1 0 417.347 4.174 40 30 HIEBRO N#Cc1ccccc1C(=O)N1CCC[C@]2(CCC[N@H+]2Cc2cc(F)ccc2F)CC1 ZINC000585100340 568742170 /nfs/dbraw/zinc/74/21/70/568742170.db2.gz DKWSHFQLNZIDTH-DEOSSOPVSA-N 1 0 409.480 4.497 40 30 HIEBRO N#Cc1ccccc1C[NH+]1CCC(c2nnc3ccc(-c4ccccc4F)nn32)CC1 ZINC000306123799 569386103 /nfs/dbraw/zinc/38/61/03/569386103.db2.gz AXCBRRMALNMUHF-UHFFFAOYSA-N 1 0 412.472 4.182 40 30 HIEBRO N#Cc1ccc(Nc2nc([C@H]3CCC[N@H+](Cc4cc5ccccc5[nH]4)C3)cs2)cn1 ZINC000585295446 571305445 /nfs/dbraw/zinc/30/54/45/571305445.db2.gz ZNXDTZAESJNVSV-KRWDZBQOSA-N 1 0 414.538 5.014 40 30 HIEBRO Cc1ccc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccc(C)c(Cl)c3)n2)cc1 ZINC000013634060 558552995 /nfs/dbraw/zinc/55/29/95/558552995.db2.gz IQHZHIGWDZRBRG-UHFFFAOYSA-N 1 0 413.934 4.391 40 30 HIEBRO C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[NH2+]CCO ZINC000006415744 560631227 /nfs/dbraw/zinc/63/12/27/560631227.db2.gz JREAFELZSSHHGP-ZXHYAQOVSA-N 1 0 403.563 4.246 40 30 HIEBRO COc1ccc2c(c1)C[C@@H](C1CCOCC1)[N@@H+](Cc1ccc(C#CC(C)(C)O)cc1)C2 ZINC000019080867 569017673 /nfs/dbraw/zinc/01/76/73/569017673.db2.gz XTSYPLRYYGDBCB-SANMLTNESA-N 1 0 419.565 4.171 40 30 HIEBRO C=CCn1cc(C[NH+]2CCC(c3nnsc3-c3onc(C)c3CC)CC2)c(C)n1 ZINC000019521800 569018132 /nfs/dbraw/zinc/01/81/32/569018132.db2.gz FMZRVBRHTHFUFH-UHFFFAOYSA-N 1 0 412.563 4.134 40 30 HIEBRO O=C(COc1cccc(Br)c1)/N=C1\N=C2C=CC=CN2Cc2ccccc21 ZINC000102941741 569042166 /nfs/dbraw/zinc/04/21/66/569042166.db2.gz XOOJBABXISZPLO-FLFQWRMESA-N 1 0 422.282 4.099 40 30 HIEBRO N#Cc1ccccc1C[NH+]1CCC(c2nnc3ccc(-c4cccs4)nn32)CC1 ZINC000306143206 569386338 /nfs/dbraw/zinc/38/63/38/569386338.db2.gz XWDYUONHBBITED-UHFFFAOYSA-N 1 0 400.511 4.104 40 30 HIEBRO N#Cc1ccc(Nc2nc(C3CC[NH+](Cc4cc5ccccc5[nH]4)CC3)cs2)cn1 ZINC000585294912 571305443 /nfs/dbraw/zinc/30/54/43/571305443.db2.gz LKIZNZGQAIJXTG-UHFFFAOYSA-N 1 0 414.538 5.014 40 30 HIEBRO CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc1ccco1)C2 ZINC000049171717 519346898 /nfs/dbraw/zinc/34/68/98/519346898.db2.gz NBCGGQWNHLRMCW-VXKWHMMOSA-N 1 0 403.526 4.176 40 30 biogenic,in-vitro HIEBRO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)C2 ZINC000004027729 557505814 /nfs/dbraw/zinc/50/58/14/557505814.db2.gz NBZXMBPRBWXSSQ-BFRZSBEKSA-N 1 0 401.591 4.414 40 30 HIEBRO O=C(CC[NH+]1CCCC1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000005722826 557670760 /nfs/dbraw/zinc/67/07/60/557670760.db2.gz MQKOVQRHVUBDFD-GJHDBBOXSA-N 1 0 400.522 4.051 40 30 HIEBRO C=CCSc1nnc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1 ZINC000224879307 559260638 /nfs/dbraw/zinc/26/06/38/559260638.db2.gz XTQDCWBUZQPRAP-UHFFFAOYSA-N 1 0 408.980 4.320 40 30 HIEBRO C=CCOc1cccc(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000225773541 559272327 /nfs/dbraw/zinc/27/23/27/559272327.db2.gz FATOMMSGVXSGNU-UHFFFAOYSA-N 1 0 411.571 4.211 40 30 HIEBRO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH2+]CCO ZINC000006417146 560631255 /nfs/dbraw/zinc/63/12/55/560631255.db2.gz JREAFELZSSHHGP-IVGWJTKZSA-N 1 0 403.563 4.246 40 30 HIEBRO O=C(CN1CC[n+]2c(-c3ccc(Br)cc3)csc21)c1ccccc1 ZINC000020509036 560885810 /nfs/dbraw/zinc/88/58/10/560885810.db2.gz JXSWDGUQFNZNAB-UHFFFAOYSA-N 1 0 400.321 4.061 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1OC ZINC000024672031 568512783 /nfs/dbraw/zinc/51/27/83/568512783.db2.gz HICFVSPZBQYKKS-QFIPXVFZSA-N 1 0 416.562 4.272 40 30 HIEBRO COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3cccc(C#N)c3)C2)cc1 ZINC000020503166 575369268 /nfs/dbraw/zinc/36/92/68/575369268.db2.gz MLZUPIUTHRVNEU-RBBKRZOGSA-N 1 0 411.505 4.015 40 30 biogenic,in-vitro HIEBRO C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038855719 518942147 /nfs/dbraw/zinc/94/21/47/518942147.db2.gz WFIWBICZJRRGLW-GOSISDBHSA-N 1 0 411.933 4.107 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 ZINC000024672008 568512835 /nfs/dbraw/zinc/51/28/35/568512835.db2.gz AVWVQVZGMPJXSA-JOCHJYFZSA-N 1 0 416.562 4.272 40 30 HIEBRO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@@H+]3Cc3ccc4[nH]ccc4c3)cn2)cn1 ZINC000585292826 571305360 /nfs/dbraw/zinc/30/53/60/571305360.db2.gz AWFIVJJHWJCIAM-HSZRJFAPSA-N 1 0 409.497 4.695 40 30 HIEBRO C#CC[NH2+]C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@H]1C(C)C ZINC000030883370 518287559 /nfs/dbraw/zinc/28/75/59/518287559.db2.gz QWRFZWZHXUJQOH-ZJOUEHCJSA-N 1 0 408.502 4.265 40 30 biogenic,in-vitro HIEBRO Cc1[nH]c(NC(=[NH2+])Nc2ccc(Cl)c(Cl)c2)nc(=O)c1Cc1ccccc1 ZINC000031717217 525400555 /nfs/dbraw/zinc/40/05/55/525400555.db2.gz JDUFEMHVRCHKDV-UHFFFAOYSA-N 1 0 402.285 4.034 40 30 HIEBRO Cc1ccc(-c2c[n+](CC(=O)Nc3ccc(Br)cc3)c3n2CCC3)cc1 ZINC000027753730 525712395 /nfs/dbraw/zinc/71/23/95/525712395.db2.gz YPSUFCUDURVSRW-UHFFFAOYSA-O 1 0 411.323 4.098 40 30 HIEBRO COc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(OC)c1 ZINC000019808342 558286041 /nfs/dbraw/zinc/28/60/41/558286041.db2.gz ZXSQYSLSXKOQFO-IMRQLAEWSA-N 1 0 413.521 4.425 40 30 HIEBRO N#CCc1ccc(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000408864972 560648352 /nfs/dbraw/zinc/64/83/52/560648352.db2.gz BINYIGSGAHPZKL-UHFFFAOYSA-N 1 0 410.521 4.327 40 30 HIEBRO Cc1ccc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3cccc(Cl)c3C)n2)cc1 ZINC000020503592 568432494 /nfs/dbraw/zinc/43/24/94/568432494.db2.gz OAKNJUIPAUTDMS-UHFFFAOYSA-N 1 0 413.934 4.391 40 30 HIEBRO C=CCOc1c(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cccc1OC ZINC000012344883 568994766 /nfs/dbraw/zinc/99/47/66/568994766.db2.gz YWVTWGRASIWZKA-UHFFFAOYSA-N 1 0 412.505 4.027 40 30 HIEBRO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3cc4ccccc4[nH]3)n2)s1 ZINC000585294368 571305432 /nfs/dbraw/zinc/30/54/32/571305432.db2.gz QGTZDEURNXOYJJ-HXUWFJFHSA-N 1 0 400.511 4.972 40 30 HIEBRO C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc1ccccn1)C2 ZINC000049171872 519283235 /nfs/dbraw/zinc/28/32/35/519283235.db2.gz JEBPALWVXCDSHC-VXKWHMMOSA-N 1 0 402.542 4.140 40 30 biogenic,in-vitro HIEBRO CC[NH+](CC)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000001624178 557276866 /nfs/dbraw/zinc/27/68/66/557276866.db2.gz XFNBSBJDRCRHLM-QFFDILLMSA-N 1 0 402.538 4.297 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1 ZINC000035164384 557490837 /nfs/dbraw/zinc/49/08/37/557490837.db2.gz ORNNQXGJUHUUKO-NRFANRHFSA-N 1 0 404.526 4.402 40 30 HIEBRO C=CCNc1ncc(-c2ccc(F)cc2)c(-c2cnc(C3CC[NH2+]CC3)nc2C)n1 ZINC000019552678 569018217 /nfs/dbraw/zinc/01/82/17/569018217.db2.gz PBGIHFMKRKDYAJ-UHFFFAOYSA-N 1 0 404.493 4.113 40 30 HIEBRO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCC[C@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293313 571310231 /nfs/dbraw/zinc/31/02/31/571310231.db2.gz FBHNGIAOWZWEAI-FQEVSTJZSA-N 1 0 421.574 4.885 40 30 HIEBRO CC[NH+](CC)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000005722234 557670800 /nfs/dbraw/zinc/67/08/00/557670800.db2.gz XFNBSBJDRCRHLM-GJHDBBOXSA-N 1 0 402.538 4.297 40 30 HIEBRO COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc[nH+]cc4)c3C)S2)cc1 ZINC000408960617 560657915 /nfs/dbraw/zinc/65/79/15/560657915.db2.gz HHARRHFKAZAGEN-DEDYPNTBSA-N 1 0 404.495 4.389 40 30 HIEBRO COc1cc(OC)c(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c(OC)c1 ZINC000019882221 560876765 /nfs/dbraw/zinc/87/67/65/560876765.db2.gz LTQOQUMAKDNOGK-YZSQISJMSA-N 1 0 419.525 4.017 40 30 HIEBRO C=CCOc1c(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cccc1OC ZINC000012238110 568994305 /nfs/dbraw/zinc/99/43/05/568994305.db2.gz MNUGOMCEASOBHK-KEVCNVLYSA-N 1 0 409.526 4.283 40 30 HIEBRO Cc1cc(C)c(NC(=O)C[N+](C)(C)C[C@H](O)COc2cccc3ccccc32)c(C)c1 ZINC000002017808 569151251 /nfs/dbraw/zinc/15/12/51/569151251.db2.gz NZIABLNBSAKBCW-QFIPXVFZSA-O 1 0 421.561 4.220 40 30 HIEBRO COc1ccc(OC)c(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000019682311 569428422 /nfs/dbraw/zinc/42/84/22/569428422.db2.gz BLQNAGQSLBMBRN-IMRQLAEWSA-N 1 0 413.521 4.425 40 30 HIEBRO CN(C)c1ccc(C[NH+]2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)cc1 ZINC000585294870 571304821 /nfs/dbraw/zinc/30/48/21/571304821.db2.gz KXDCJGSXDFCPDE-UHFFFAOYSA-N 1 0 418.570 4.599 40 30 HIEBRO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@@H+]3Cc3cccc4[nH]ccc43)cn2)cn1 ZINC000585294092 571305392 /nfs/dbraw/zinc/30/53/92/571305392.db2.gz NOFCAYWVRRHXSN-QHCPKHFHSA-N 1 0 409.497 4.695 40 30 HIEBRO COc1ccccc1N1CC[NH+](C[C@H](S)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000026781474 524556659 /nfs/dbraw/zinc/55/66/59/524556659.db2.gz RLRPQSHQFUGEOP-AABGKKOBSA-N 1 0 406.636 4.347 40 30 HIEBRO COCc1ccc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)o1 ZINC000585293567 559126036 /nfs/dbraw/zinc/12/60/36/559126036.db2.gz JCIGMNQDWPWJLI-UHFFFAOYSA-N 1 0 403.486 4.211 40 30 HIEBRO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000004084974 560598617 /nfs/dbraw/zinc/59/86/17/560598617.db2.gz FQUGTMQIPAOEGK-NSWATTKLSA-N 1 0 423.597 4.468 40 30 HIEBRO C=CCOc1c(Br)cc(C[NH2+][C@@H](C)[C@H](O)c2ccccc2)cc1OC ZINC000022076657 568473654 /nfs/dbraw/zinc/47/36/54/568473654.db2.gz YUXGLRBWMRCTJB-LIRRHRJNSA-N 1 0 406.320 4.234 40 30 HIEBRO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3cc4ccccc4[nH]3)n2)s1 ZINC000585294367 571305422 /nfs/dbraw/zinc/30/54/22/571305422.db2.gz QGTZDEURNXOYJJ-FQEVSTJZSA-N 1 0 400.511 4.972 40 30 HIEBRO N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](CCCc3ccccc3)C2)c1 ZINC000005413613 291269161 /nfs/dbraw/zinc/26/91/61/291269161.db2.gz CPJRYGCAQMWMTJ-LADGPHEKSA-N 1 0 409.533 4.439 40 30 biogenic,in-vitro HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 ZINC000035164380 557490758 /nfs/dbraw/zinc/49/07/58/557490758.db2.gz WKVFSFFSTIBSKV-NRFANRHFSA-N 1 0 404.526 4.402 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000035164378 557490817 /nfs/dbraw/zinc/49/08/17/557490817.db2.gz WKVFSFFSTIBSKV-OAQYLSRUSA-N 1 0 404.526 4.402 40 30 HIEBRO N#CCc1ccc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000059401492 568705510 /nfs/dbraw/zinc/70/55/10/568705510.db2.gz WHOLGJMPEOEPCR-UHFFFAOYSA-N 1 0 424.548 4.323 40 30 HIEBRO COc1ccccc1N1CC[NH+](C[C@@H](S)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000057600756 568927875 /nfs/dbraw/zinc/92/78/75/568927875.db2.gz RLRPQSHQFUGEOP-HSALFYBXSA-N 1 0 406.636 4.347 40 30 HIEBRO N#Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c(F)c1 ZINC000017089866 569273372 /nfs/dbraw/zinc/27/33/72/569273372.db2.gz KRKUAVVNTWSRIB-UHFFFAOYSA-N 1 0 414.484 4.272 40 30 HIEBRO O=C(CC[NH+]1CCCCC1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000005722235 557670813 /nfs/dbraw/zinc/67/08/13/557670813.db2.gz FQEUNMBWPCOHCF-SIHVKLMXSA-N 1 0 414.549 4.441 40 30 HIEBRO CCN=C(Nc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000101536764 559147253 /nfs/dbraw/zinc/14/72/53/559147253.db2.gz ZSNILNJTTWVDJE-MRXNPFEDSA-N 1 0 405.882 4.141 40 30 HIEBRO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@@H+]3Cc3ccc4[nH]ccc4c3)cn2)cn1 ZINC000585292836 571305387 /nfs/dbraw/zinc/30/53/87/571305387.db2.gz AWFIVJJHWJCIAM-QHCPKHFHSA-N 1 0 409.497 4.695 40 30 HIEBRO COc1ccccc1N1CC[NH+](C[C@H](S)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000026781472 524556281 /nfs/dbraw/zinc/55/62/81/524556281.db2.gz RLRPQSHQFUGEOP-AQNXPRMDSA-N 1 0 406.636 4.347 40 30 HIEBRO O=C(CC[NH+]1CCCCC1)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000001624183 557276853 /nfs/dbraw/zinc/27/68/53/557276853.db2.gz FQEUNMBWPCOHCF-GJEUYDLNSA-N 1 0 414.549 4.441 40 30 HIEBRO CCCCn1cc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295018 559137985 /nfs/dbraw/zinc/13/79/85/559137985.db2.gz YENJMWSQVPJORT-QFIPXVFZSA-N 1 0 416.533 4.129 40 30 HIEBRO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]31)C2 ZINC000012658953 558444666 /nfs/dbraw/zinc/44/46/66/558444666.db2.gz NBZXMBPRBWXSSQ-AVBLFOHTSA-N 1 0 401.591 4.414 40 30 HIEBRO C=CCc1cc(C[NH+]2CCC(c3[nH]nc4ncccc43)CC2)cc(OC)c1OCC ZINC000012221249 568993961 /nfs/dbraw/zinc/99/39/61/568993961.db2.gz QFUVREHGYRWCFN-UHFFFAOYSA-N 1 0 406.530 4.473 40 30 HIEBRO Cc1c2ccccc2[nH]c1C[N@@H+]1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294140 571305557 /nfs/dbraw/zinc/30/55/57/571305557.db2.gz OQULBIWLWITNGC-QHCPKHFHSA-N 1 0 409.497 4.614 40 30 HIEBRO Cn1cc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c2ccccc21 ZINC000585294058 571310656 /nfs/dbraw/zinc/31/06/56/571310656.db2.gz NGIKUKBWTCQNTA-NRFANRHFSA-N 1 0 414.538 4.982 40 30 HIEBRO C=CCOc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1OCC ZINC000008254468 560753570 /nfs/dbraw/zinc/75/35/70/560753570.db2.gz SVKZJZXLLBSHTA-UHFFFAOYSA-N 1 0 405.882 4.413 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(OC)c1 ZINC000024672016 568512782 /nfs/dbraw/zinc/51/27/82/568512782.db2.gz RRKOXCRCZRXKNG-QFIPXVFZSA-N 1 0 416.562 4.272 40 30 HIEBRO CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)nc(NCCC[NH+](C)C)n2)cc1 ZINC000329044917 571306732 /nfs/dbraw/zinc/30/67/32/571306732.db2.gz SYRVHANDAJIVHC-UHFFFAOYSA-N 1 0 404.518 4.859 40 30 HIEBRO C[NH+](C)Cc1cc(C(=O)/C=C/c2ccc(Br)cc2)cc(C[NH+](C)C)c1[O-] ZINC000016958809 558810410 /nfs/dbraw/zinc/81/04/10/558810410.db2.gz XNYDDMGPBXTGGX-JXMROGBWSA-N 1 0 417.347 4.174 40 30 HIEBRO N#Cc1cc(N)c(N2CC[NH+](Cc3ccccc3)CC2)n1Cc1cccc2ccccc21 ZINC000225872247 568783805 /nfs/dbraw/zinc/78/38/05/568783805.db2.gz DNXYATHHNTXKNO-UHFFFAOYSA-N 1 0 421.548 4.466 40 30 HIEBRO C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063412 569342472 /nfs/dbraw/zinc/34/24/72/569342472.db2.gz YCXQLVHHERYFIU-UHFFFAOYSA-N 1 0 411.933 4.107 40 30 HIEBRO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3cccc4[nH]ccc43)n2)s1 ZINC000585293269 571305343 /nfs/dbraw/zinc/30/53/43/571305343.db2.gz DSFOUCZPDOZZOG-FQEVSTJZSA-N 1 0 400.511 4.972 40 30 HIEBRO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCC[C@@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293318 571310240 /nfs/dbraw/zinc/31/02/40/571310240.db2.gz FBHNGIAOWZWEAI-HXUWFJFHSA-N 1 0 421.574 4.885 40 30 HIEBRO C[NH+](C)Cc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(C[NH+](C)C)c1[O-] ZINC000006437182 557702255 /nfs/dbraw/zinc/70/22/55/557702255.db2.gz KHLXXSIJHPFZPM-BJMVGYQFSA-N 1 0 417.347 4.174 40 30 HIEBRO COc1cccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1OC ZINC000012464048 558419805 /nfs/dbraw/zinc/41/98/05/558419805.db2.gz MWMAVHOXJNWEST-IMRQLAEWSA-N 1 0 413.521 4.425 40 30 HIEBRO Cc1ccc(-c2ccc3nnc(C4CC[NH+](Cc5ccccc5C#N)CC4)n3n2)cc1 ZINC000306141750 569386270 /nfs/dbraw/zinc/38/62/70/569386270.db2.gz WFIAXMXINJTQER-UHFFFAOYSA-N 1 0 408.509 4.351 40 30 HIEBRO C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038855721 518941070 /nfs/dbraw/zinc/94/10/70/518941070.db2.gz WFIWBICZJRRGLW-SFHVURJKSA-N 1 0 411.933 4.107 40 30 HIEBRO O=C(CC[NH+]1CCCCC1)N1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000001624182 557276965 /nfs/dbraw/zinc/27/69/65/557276965.db2.gz FQEUNMBWPCOHCF-ZFQRDYFNSA-N 1 0 414.549 4.441 40 30 HIEBRO C=CCOc1ccc(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000225773517 559272405 /nfs/dbraw/zinc/27/24/05/559272405.db2.gz ABIGNHZTBZAMBR-UHFFFAOYSA-N 1 0 411.571 4.211 40 30 HIEBRO C[C@H](CCc1ccco1)[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004084821 560598580 /nfs/dbraw/zinc/59/85/80/560598580.db2.gz RFDZLHQISAXUIQ-XBNLDRLWSA-N 1 0 401.547 4.060 40 30 HIEBRO CCCCCCCC[NH2+]Cc1cc(Br)c(OCC(N)=O)c(OCC)c1 ZINC000105342687 560738214 /nfs/dbraw/zinc/73/82/14/560738214.db2.gz KUNFXTXWJAAPBV-UHFFFAOYSA-N 1 0 415.372 4.162 40 30 HIEBRO C#CCOc1ccc(C[NH+]2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)cc1OC ZINC000012344319 568994604 /nfs/dbraw/zinc/99/46/04/568994604.db2.gz HYMRDAUPVPEVMQ-UHFFFAOYSA-N 1 0 419.443 4.210 40 30 HIEBRO COc1cccc(/C=N/c2ccc(OC[C@@H](O)C[NH+]3[C@@H](C)CCC[C@@H]3C)cc2)c1O ZINC000004754072 569323220 /nfs/dbraw/zinc/32/32/20/569323220.db2.gz BDVWBPNTQNOQKA-BOBOBANLSA-N 1 0 412.530 4.154 40 30 HIEBRO C=CCOc1c(Br)cc(C[NH2+][C@@H](C)[C@@H](O)c2ccccc2)cc1OC ZINC000022076653 568473716 /nfs/dbraw/zinc/47/37/16/568473716.db2.gz YUXGLRBWMRCTJB-IFXJQAMLSA-N 1 0 406.320 4.234 40 30 HIEBRO COc1ccc2c(c1)C[C@H](C1CCOCC1)[N@@H+](Cc1ccc(C#CC(C)(C)O)cc1)C2 ZINC000019080865 569017714 /nfs/dbraw/zinc/01/77/14/569017714.db2.gz XTSYPLRYYGDBCB-AREMUKBSSA-N 1 0 419.565 4.171 40 30 HIEBRO C#CC[NH2+]C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(N(C)C)cc3)o2)C[C@H]1C(C)C ZINC000035442686 518287576 /nfs/dbraw/zinc/28/75/76/518287576.db2.gz IPYIAAYRMFFFRH-FUDKSRODSA-N 1 0 406.574 4.423 40 30 biogenic,in-vitro HIEBRO C[NH+](C)Cc1cc(C(=O)/C=C\c2ccc(Br)cc2)cc(C[NH+](C)C)c1[O-] ZINC000031870598 521890030 /nfs/dbraw/zinc/89/00/30/521890030.db2.gz XNYDDMGPBXTGGX-YFHOEESVSA-N 1 0 417.347 4.174 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1 ZINC000035164382 557490857 /nfs/dbraw/zinc/49/08/57/557490857.db2.gz ORNNQXGJUHUUKO-OAQYLSRUSA-N 1 0 404.526 4.402 40 30 HIEBRO COc1ccccc1N1CC[NH+](C[C@@H](S)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000057600758 568927827 /nfs/dbraw/zinc/92/78/27/568927827.db2.gz RLRPQSHQFUGEOP-SLFFLAALSA-N 1 0 406.636 4.347 40 30 HIEBRO COc1ccccc1N1CC[NH+](C[C@@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000057600764 568927855 /nfs/dbraw/zinc/92/78/55/568927855.db2.gz RLRPQSHQFUGEOP-XUVXKRRUSA-N 1 0 406.636 4.347 40 30 HIEBRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)c2ccccc12 ZINC000685937801 569383567 /nfs/dbraw/zinc/38/35/67/569383567.db2.gz SHULZDNFVZJWEU-GOSISDBHSA-N 1 0 400.482 4.113 40 30 HIEBRO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3cccc4[nH]ccc43)n2)s1 ZINC000585293273 571305419 /nfs/dbraw/zinc/30/54/19/571305419.db2.gz DSFOUCZPDOZZOG-HXUWFJFHSA-N 1 0 400.511 4.972 40 30 HIEBRO C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063317 569342428 /nfs/dbraw/zinc/34/24/28/569342428.db2.gz OIAYSHUFRAMUSV-UHFFFAOYSA-N 1 0 411.933 4.107 40 30 HIEBRO Cn1cc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c2ccccc21 ZINC000585294060 571310667 /nfs/dbraw/zinc/31/06/67/571310667.db2.gz NGIKUKBWTCQNTA-OAQYLSRUSA-N 1 0 414.538 4.982 40 30 HIEBRO Cc1nc2ccccn2c1/C=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021475659 527176428 /nfs/dbraw/zinc/17/64/28/527176428.db2.gz NZWGFGCMXGFNEM-NHFJDJAPSA-N 1 0 409.537 4.384 40 30 HIEBRO Cc1ccc(C(=O)c2c(NC(=O)C[n+]3ccccc3)sc3c2CCCCC3)cc1 ZINC000004889471 560615051 /nfs/dbraw/zinc/61/50/51/560615051.db2.gz ZVCUTWZSIOAXJT-UHFFFAOYSA-O 1 0 405.543 4.483 40 30 HIEBRO C=CCOc1c(Br)cc(C[NH2+][C@H](C)[C@H](O)c2ccccc2)cc1OC ZINC000022076659 568473670 /nfs/dbraw/zinc/47/36/70/568473670.db2.gz YUXGLRBWMRCTJB-KUHUBIRLSA-N 1 0 406.320 4.234 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1OC ZINC000024672038 568512810 /nfs/dbraw/zinc/51/28/10/568512810.db2.gz HICFVSPZBQYKKS-JOCHJYFZSA-N 1 0 416.562 4.272 40 30 HIEBRO COc1cccc(/C=N/c2ccc(OC[C@@H](O)C[NH+]3[C@H](C)CCC[C@H]3C)cc2)c1O ZINC000004754077 569323262 /nfs/dbraw/zinc/32/32/62/569323262.db2.gz BDVWBPNTQNOQKA-XWFGJIBWSA-N 1 0 412.530 4.154 40 30 HIEBRO C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063226 569342294 /nfs/dbraw/zinc/34/22/94/569342294.db2.gz ZCJYFVJAYZSIGQ-UHFFFAOYSA-N 1 0 411.933 4.107 40 30 HIEBRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)c2ccccc12 ZINC000685937802 569383570 /nfs/dbraw/zinc/38/35/70/569383570.db2.gz SHULZDNFVZJWEU-SFHVURJKSA-N 1 0 400.482 4.113 40 30 HIEBRO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@H+](Cc4ccc5[nH]ccc5c4)C3)cs2)cn1 ZINC000585295124 571305416 /nfs/dbraw/zinc/30/54/16/571305416.db2.gz MNMRMRQWNDKHFH-GOSISDBHSA-N 1 0 414.538 5.014 40 30 HIEBRO Cc1ccc(CCC[NH+]2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)o1 ZINC000585294517 571308154 /nfs/dbraw/zinc/30/81/54/571308154.db2.gz HNDLKMYOIUWBAM-UHFFFAOYSA-N 1 0 407.543 4.867 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F ZINC000035164386 557490807 /nfs/dbraw/zinc/49/08/07/557490807.db2.gz SFSLXRJEYATSSW-OAQYLSRUSA-N 1 0 404.526 4.402 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(OC)c1 ZINC000024672023 568512780 /nfs/dbraw/zinc/51/27/80/568512780.db2.gz RRKOXCRCZRXKNG-JOCHJYFZSA-N 1 0 416.562 4.272 40 30 HIEBRO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@H+](Cc4cccc5[nH]ccc54)C3)cs2)cn1 ZINC000585294770 571305338 /nfs/dbraw/zinc/30/53/38/571305338.db2.gz KACUMXFJECFJEH-QGZVFWFLSA-N 1 0 414.538 5.014 40 30 HIEBRO CC[NH+](CC)CC(C)(C)CN1CCC[C@@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585294634 571307400 /nfs/dbraw/zinc/30/74/00/571307400.db2.gz SQOUFXMLDABLAK-LJQANCHMSA-N 1 0 412.607 4.658 40 30 HIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F ZINC000035164388 557491022 /nfs/dbraw/zinc/49/10/22/557491022.db2.gz SFSLXRJEYATSSW-NRFANRHFSA-N 1 0 404.526 4.402 40 30 HIEBRO N#Cc1ccc(Nc2nc([C@H]3CCC[N@H+](Cc4cccc5[nH]ccc54)C3)cs2)cn1 ZINC000585294769 571305409 /nfs/dbraw/zinc/30/54/09/571305409.db2.gz KACUMXFJECFJEH-KRWDZBQOSA-N 1 0 414.538 5.014 40 30 HIEBRO N#Cc1ccc(Nc2nc(C3CC[NH+](Cc4cccc5[nH]ccc54)CC3)cs2)cn1 ZINC000585295250 571305448 /nfs/dbraw/zinc/30/54/48/571305448.db2.gz RTIFLQVNIJRRBO-UHFFFAOYSA-N 1 0 414.538 5.014 40 30 HIEBRO COc1ccc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cccc(C#N)c3)c4=O)C2)cc1 ZINC000005413595 291266318 /nfs/dbraw/zinc/26/63/18/291266318.db2.gz ZNQGMWRPSWIMRQ-RBBKRZOGSA-N 1 0 411.505 4.015 40 30 biogenic,in-vitro HIEBRO Cc1cc(C[NH+]2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)c(C)n1C ZINC000585295181 568746636 /nfs/dbraw/zinc/74/66/36/568746636.db2.gz OQPHJIJNYNRNAC-UHFFFAOYSA-N 1 0 406.559 4.488 40 30 HIEBRO CN(C)c1ccc(C[N@@H+]2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cc1 ZINC000585295240 571304800 /nfs/dbraw/zinc/30/48/00/571304800.db2.gz RJQBSRHWPCFYKN-GOSISDBHSA-N 1 0 418.570 4.599 40 30 HIEBRO N#Cc1ccc(Nc2nc([C@H]3CCC[N@H+](Cc4ccc5[nH]ccc5c4)C3)cs2)cn1 ZINC000585295125 571305304 /nfs/dbraw/zinc/30/53/04/571305304.db2.gz MNMRMRQWNDKHFH-SFHVURJKSA-N 1 0 414.538 5.014 40 30 HIEBRO N#Cc1ccc(Nc2nc(C3CC[NH+](Cc4ccc5[nH]ccc5c4)CC3)cs2)cn1 ZINC000585294737 571305310 /nfs/dbraw/zinc/30/53/10/571305310.db2.gz IQMJBFRMURSPKD-UHFFFAOYSA-N 1 0 414.538 5.014 40 30 HIEBRO C#CCOc1ccc(CN(Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1OC ZINC000036740539 518322699 /nfs/dbraw/zinc/32/26/99/518322699.db2.gz KCCWSVYHOFWXQN-UHFFFAOYSA-N 1 0 421.585 4.414 40 30 HIEBRO C=CCOc1c(Br)cc(C[NH2+]CCc2ccc(OC)cc2)cc1OC ZINC000008474301 519002327 /nfs/dbraw/zinc/00/23/27/519002327.db2.gz IJFWBLZVZHMTGV-UHFFFAOYSA-N 1 0 406.320 4.363 40 30 HIEBRO COC(=O)c1ccccc1NC(CC[NH+]1CCN(c2ccccc2)CC1)=NC(C)(C)C ZINC000005390517 557650351 /nfs/dbraw/zinc/65/03/51/557650351.db2.gz TUQDGEBKIMTVNI-UHFFFAOYSA-N 1 0 422.573 4.104 40 30 HIEBRO COc1ccccc1N1CC[NH+](C[C@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000247882436 569315680 /nfs/dbraw/zinc/31/56/80/569315680.db2.gz RLRPQSHQFUGEOP-ZCNNSNEGSA-N 1 0 406.636 4.347 40 30 HIEBRO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@H+](Cc4cc5ccccc5[nH]4)C3)cs2)cn1 ZINC000585295447 571305451 /nfs/dbraw/zinc/30/54/51/571305451.db2.gz ZNXDTZAESJNVSV-QGZVFWFLSA-N 1 0 414.538 5.014 40 30 HIEBRO CC[NH+](CC)CC(C)(C)CN1CCC[C@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585294633 571307381 /nfs/dbraw/zinc/30/73/81/571307381.db2.gz SQOUFXMLDABLAK-IBGZPJMESA-N 1 0 412.607 4.658 40 30 HIEBRO C#CCOc1ccc(CN(Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1OC ZINC000036740501 518323821 /nfs/dbraw/zinc/32/38/21/518323821.db2.gz MZVZZLHHEMOALE-UHFFFAOYSA-N 1 0 421.585 4.414 40 30 HIEBRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1 ZINC000005807724 557675707 /nfs/dbraw/zinc/67/57/07/557675707.db2.gz JYLZSDOALDKVPO-IBMQNESTSA-N 1 0 421.537 4.072 40 30 HIEBRO CC[NH+](CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000016957342 558810261 /nfs/dbraw/zinc/81/02/61/558810261.db2.gz XFNBSBJDRCRHLM-BOYKQRMESA-N 1 0 402.538 4.297 40 30 HIEBRO C=CCSc1nnc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)s1 ZINC000223296349 559118331 /nfs/dbraw/zinc/11/83/31/559118331.db2.gz VQZSEITVUFSWGR-UHFFFAOYSA-N 1 0 408.980 4.320 40 30 HIEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000004084968 560598573 /nfs/dbraw/zinc/59/85/73/560598573.db2.gz FQUGTMQIPAOEGK-XXCXBFEJSA-N 1 0 423.597 4.468 40 30 HIEBRO C=CCOc1c(Br)cc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)cc1OC ZINC000022076655 568473691 /nfs/dbraw/zinc/47/36/91/568473691.db2.gz YUXGLRBWMRCTJB-AUUYWEPGSA-N 1 0 406.320 4.234 40 30 HIEBRO C=CCOc1c(C[NH+]2CCC(NC(C)=O)(c3ccccc3F)CC2)cccc1OC ZINC000012344877 568994522 /nfs/dbraw/zinc/99/45/22/568994522.db2.gz USBBMRZVOVWDIF-UHFFFAOYSA-N 1 0 412.505 4.027 40 30 HIEBRO CN(C)c1ccc(C[N@@H+]2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cc1 ZINC000585295241 571304894 /nfs/dbraw/zinc/30/48/94/571304894.db2.gz RJQBSRHWPCFYKN-SFHVURJKSA-N 1 0 418.570 4.599 40 30 HIEBRO Cc1c2ccccc2[nH]c1C[N@@H+]1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294138 571305593 /nfs/dbraw/zinc/30/55/93/571305593.db2.gz OQULBIWLWITNGC-HSZRJFAPSA-N 1 0 409.497 4.614 40 30 HIEBRO