smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 13281668 JFGCBMQXGWFESU-UHFFFAOYSA-N 248.329 4.306 10 50 BICA Cc1ccc(/N=N/c2c(C)noc2C)cc1 100508209 YXPIBSZLTCUYQF-BUHFOSPRSA-N 215.256 4.015 10 50 BICA COc1ccc(/N=N/c2cc(C)ccc2O)cc1 13125802 PJOMBGVJOKGTBT-FOCLMDBBSA-N 242.278 4.125 10 50 BICA Cc1cc(O)cc(C)c1/N=N/c1ccccc1 4545053 XZJZXPFFLHBNGJ-FOCLMDBBSA-N 226.279 4.424 10 50 BICA O=[N+]([O-])c1cccc(N=Nc2ccccc2)c1 254842085 YDVWTPOYERGSCU-UHFFFAOYSA-N 227.223 4.010 10 50 BICA COc1ccccc1/N=N/c1cc(C)ccc1O 4828632 NGKLXCVKOHCAII-FOCLMDBBSA-N 242.278 4.125 10 50 BICA Cc1cc(C=O)c(C)n1-c1ccc2ccccc2c1 449669 RQNRDDLLJCHDFK-UHFFFAOYSA-N 249.313 4.060 10 50 BICA Cc1ccc(O)c(/N=N/c2ccccc2)c1 100026793 NJOXSODFMZIZJD-CCEZHUSRSA-N 212.252 4.116 10 50 BICA COc1ccc(O)c(/N=N/c2ccccc2C)c1 4989946 POEVBPFRQOJGBR-FOCLMDBBSA-N 242.278 4.125 10 50 BICA CC(=O)Oc1ccc(N=Nc2ccccc2)cc1 254876539 QOHYVYQZOGGMRN-UHFFFAOYSA-N 240.262 4.027 10 50 BICA CC(=O)Nc1ccc(N=Nc2ccccc2)cc1 254609095 WSHHPNYAXLDUTG-UHFFFAOYSA-N 239.278 4.060 10 50 BICA Nc1ccc(/N=N\c2ccccc2)c2cccnc12 100427607 GKWYJSSQUCGNJB-HNENSFHCSA-N 248.289 4.232 10 50 BICA Cc1cc(/N=N/c2ccccc2)c(C)cc1O 4506704 OZBDUTKSQPNBAG-FOCLMDBBSA-N 226.279 4.424 10 50 BICA CN(C)c1ccc(/N=N/c2ccccc2)cc1 3852714 JCYPECIVGRXBMO-FOCLMDBBSA-N 225.295 4.168 10 50 BICA in-vitro Cc1ccc(/N=N/c2cc(C)ccc2O)cc1 4821924 URSCSFZTBPKRQX-FOCLMDBBSA-N 226.279 4.424 10 50 BICA Cc1nc2ccccc2nc1/N=N/c1ccccc1 521836462 HUXPPDSCOMVLMY-VHEBQXMUSA-N 248.289 4.354 10 50 BICA O/[N+](=N\c1ccccc1C1CC1)c1ccccc1 225307722 ANHPNCXRAHWXAF-UHFFFAOYSA-N 239.298 4.381 10 50 BICA Cc1ccc(C)n1-c1ccc2ccccc2c1 1107800 PTFPPZOORGLQTD-UHFFFAOYSA-N 221.303 4.247 10 50 BICA c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 228756 XBIHZOVRMJOAEQ-UHFFFAOYSA-N 246.313 4.376 10 50 BICA biogenic Cc1cccc(/N=N/N(C)c2ccccc2)c1 3898527 WZQUKEYNINDZON-FOCLMDBBSA-N 225.295 4.130 10 50 BICA Cc1cc(N)cc(C)c1N=Nc1ccccc1 254756529 RZXFJQNRAWHUEQ-UHFFFAOYSA-N 225.295 4.301 10 50 BICA Cc1cc(N=Nc2ccccc2)ccc1O 254303838 YJHZQWSSAFUAIG-UHFFFAOYSA-N 212.252 4.116 10 50 BICA Cc1ccc(/N=[N+](\[O-])c2ccc(C)cc2)cc1 4582680 SDCOJRCIBWCATN-NXVVXOECSA-N 226.279 4.229 10 50 BICA COc1ccc(/N=N/c2ccc(OC)cc2)cc1 18099014 ICHNIWWYEHETFJ-FOCLMDBBSA-N 242.278 4.119 10 50 BICA Cc1ccc(O)c(N=Nc2ccccc2)c1 254403499 NJOXSODFMZIZJD-UHFFFAOYSA-N 212.252 4.116 10 50 BICA Cc1cc(C(C)(C)CC(C)(C)C)cc(O)c1O 393768 OKBGUIZGNSPYGU-UHFFFAOYSA-N 236.355 4.120 10 50 BICA CC(C)c1ccc(NCc2ccccc2O)cc1 407510 SQWIAVFACXNAKF-UHFFFAOYSA-N 241.334 4.128 10 50 BICA Cc1ccc(C)n1-c1ccc(C(F)(F)F)cc1 106625 UWHVRMCDWMXTOE-UHFFFAOYSA-N 239.240 4.113 10 50 BICA in-vitro Cc1ccc(-c2ccccc2)n1-c1ccccc1O 566433 QVRAAGOOODDPHO-UHFFFAOYSA-N 249.313 4.158 10 50 BICA Cc1ccc(/N=N/c2cc(C)ccc2N)cc1 18143498 BBVUAJTZGSWJDD-WUKNDPDISA-N 225.295 4.301 10 50 BICA in-vitro CC(=O)c1ccc(/N=N/c2ccccc2)cc1 4798948 UYXKSJRBCLSBNE-FOCLMDBBSA-N 224.263 4.305 10 50 BICA C[N+](C)([O-])c1ccc(/N=N/c2ccccc2)cc1 4797616 XHTVNOLAJVJNLK-FOCLMDBBSA-N 241.294 4.167 10 50 BICA Cc1ccc(C)n1-c1cccc(C(F)(F)F)c1 3361024 DVPGIUYXJKUREU-UHFFFAOYSA-N 239.240 4.113 10 50 BICA in-vitro CCCc1cc(/N=N/c2ccncc2)ccc1O 44076071 BBXGFZXXADBYAD-WUKNDPDISA-N 241.294 4.155 10 50 BICA in-vitro Nc1ccc(Oc2ccc3ccccc3c2)cc1 3159907 FLSZEMCAUKGBBK-UHFFFAOYSA-N 235.286 4.214 10 50 BICA Cc1cccc(/N=N/c2ccc(N)cc2C)c1 4772953 IVUQHXKKRQEFBU-WUKNDPDISA-N 225.295 4.301 10 50 BICA CCCCc1ccc(-c2nc(N)sc2C)cc1 2112150 OHFRQNABFFOQCB-UHFFFAOYSA-N 246.379 4.043 10 50 BICA Cc1cc(O)ccc1N=Nc1ccccc1 254578315 AXGXXLOKNNMCHP-UHFFFAOYSA-N 212.252 4.116 10 50 BICA Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 4244754 IPIZWPBCCYXHDW-WUKNDPDISA-N 239.322 4.476 10 50 BICA Oc1c(/N=N/c2ccccn2)ccc2ccccc12 100056197 DKWJRBBUVAQOAC-ISLYRVAYSA-N 249.273 4.356 10 50 BICA Cc1ccccc1/N=N/c1ccc(N(C)C)cc1 100015505 PREOKNMPMCPQQJ-WUKNDPDISA-N 239.322 4.476 10 50 BICA CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1 991354 FHOZTGQNSUZCIN-UHFFFAOYSA-N 241.334 4.359 10 50 BICA CC(=O)c1ccc(N=Nc2ccc(O)cc2)cc1 254509393 WSJNBEDQXYXNRE-UHFFFAOYSA-N 240.262 4.010 10 50 BICA Oc1ccc2ccccc2c1N=Nc1ccccn1 242548449 LLYOXZQVOKALCD-UHFFFAOYSA-N 249.273 4.356 10 50 BICA Cc1cc(O)c(N=Nc2ccccc2)cc1C 254617453 SPEPVWIRTRUBBB-UHFFFAOYSA-N 226.279 4.424 10 50 BICA COc1ccc(/N=N/c2ccccc2)cc1 12359039 LGCRPKOHRIXSEG-CCEZHUSRSA-N 212.252 4.111 10 50 BICA in-vitro Cc1cc(C=O)c(C)n1-c1cccc2ccccc12 1410507 VFVGOFDVIDSZQD-UHFFFAOYSA-N 249.313 4.060 10 50 BICA CC=C1c2ccccc2CCc2ccccc21 71785375 KETTVUAIEJKUCZ-UHFFFAOYSA-N 220.315 4.237 10 50 BICA Oc1ccccc1CNc1cccc2ccccc12 401250 XEDQHQRJZJKBAQ-UHFFFAOYSA-N 249.313 4.158 10 50 BICA Cc1cc(N(C)C)ccc1/N=N/c1ccccc1 86040407 QXTOLYZIJUDOIT-WUKNDPDISA-N 239.322 4.476 10 50 BICA Cc1cc(/N=N/c2ccccc2)cc(C)c1N 18043882 JQCBQKOMEJVLPH-WUKNDPDISA-N 225.295 4.301 10 50 BICA Cc1ccc(N/N=N/c2ccccc2)cc1 18037425 XBDIVOBVOAPQFD-UHFFFAOYSA-N 211.268 4.106 10 50 BICA Cc1cc(O)c(O)c(C(C)(C)CC(C)(C)C)c1 393769 KEUANYXDVWBCRM-UHFFFAOYSA-N 236.355 4.120 10 50 BICA CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 18143508 WSHHPNYAXLDUTG-WUKNDPDISA-N 239.278 4.060 10 50 BICA Cc1ccccc1/N=[N+](\O)c1ccccc1C 148761277 GETZWSYMXLSKEG-UHFFFAOYSA-N 227.287 4.121 10 50 BICA in-vitro [N-]=[N+]=Cc1ccc2ccc3cccc4ccc1c2c34 14983522 PEIBAWRLFPGPAT-UHFFFAOYSA-N 242.281 4.233 10 50 BICA Cc1ccc(N=Nc2cc(C)ccc2N)cc1 253993071 BBVUAJTZGSWJDD-UHFFFAOYSA-N 225.295 4.301 10 50 BICA Cc1ccc(/N=N/c2ccc(O)cc2)cc1 4948010 PLPWYNVDCPPLMM-CCEZHUSRSA-N 212.252 4.116 10 50 BICA COc1ccc(/N=N/c2ccccc2)c(OC)c1 5733082 ILPDRVDQZSFGNG-FOCLMDBBSA-N 242.278 4.119 10 50 BICA Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1 18021896 LVTFSVIRYMXRSR-WUKNDPDISA-N 239.322 4.476 10 50 BICA in-vitro CC(C)Nc1ccc(Nc2ccccc2)cc1 393922 OUBMGJOQLXMSNT-UHFFFAOYSA-N 226.323 4.251 10 50 BICA biogenic,in-vitro CC(=O)c1cccc(/N=N/c2ccccc2)c1 4796017 AJRUHOZJSBSJJL-FOCLMDBBSA-N 224.263 4.305 10 50 BICA O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1 18084630 TZTDJBMGPQLSLI-BUHFOSPRSA-N 227.223 4.010 10 50 BICA in-vitro Oc1ccc2ccccc2c1/N=N/c1ccccn1 100021845 LLYOXZQVOKALCD-ISLYRVAYSA-N 249.273 4.356 10 50 BICA in-vitro Cc1cc(O)c(/N=N/c2ccccc2)cc1C 100052145 SPEPVWIRTRUBBB-FOCLMDBBSA-N 226.279 4.424 10 50 BICA CN(C)c1ccc(N=Nc2ccccc2)cc1 12358939 JCYPECIVGRXBMO-UHFFFAOYSA-N 225.295 4.168 10 50 BICA biogenic,in-vitro Nc1ccc(CSc2ccc(Cl)cc2)cc1 167872 GLWJXRWRWISHMX-UHFFFAOYSA-N 249.766 4.215 10 50 BICA Cc1ccc(/N=N/c2ccc(Cl)cc2)c(N)n1 25665183 DHGVGFXTYNLOHN-WUKNDPDISA-N 246.701 4.041 10 50 BICA COc1ccccc1/N=N/c1ccccc1 17995128 JDNOCURWWICHSA-CCEZHUSRSA-N 212.252 4.111 10 50 BICA Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 180119 WBDSXISQIHMTGL-UHFFFAOYSA-N 234.302 4.052 10 50 BICA CC(C)Nc1c2ccccc2nc2ccccc12 4041599 JOYBZTVNNQJPNJ-UHFFFAOYSA-N 236.318 4.208 10 50 BICA S=C(SCc1ccccc1)c1ccccc1 14982186 ZCKPFAYILJKXAT-UHFFFAOYSA-N 244.384 4.296 10 50 BICA Cc1ccc(/N=N\Nc2ccc(C)cc2)cc1 17824914 XHAYNCDFLBEADB-UHFFFAOYSA-N 225.295 4.414 10 50 BICA CNc1ccc(/N=N/c2cccc(C)c2)cc1 4772935 OXSUISUHALSWMH-WUKNDPDISA-N 225.295 4.452 10 50 BICA ON(N=Nc1ccc(Cl)cc1)c1ccccc1 254005582 HIPYNQOEOFLFTP-UHFFFAOYSA-N 247.685 4.235 10 50 BICA O=[N+]([O-])c1cc(/N=N/c2ccccc2)ccc1F 4829811 BMKSLNDTZAAICN-CCEZHUSRSA-N 245.213 4.149 10 50 BICA Cc1cc(/N=N/c2ccccc2C)ccc1N 3860960 PFRYFZZSECNQOL-WUKNDPDISA-N 225.295 4.301 10 50 BICA in-vitro