smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1CCN(N=Nc2cccc(C(F)(F)F)c2)N1 2265276306 PVADLVZKNFJEJP-UHFFFAOYSA-N 258.203 2.441 10 30 CECC COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)cc1C2=O 6070415 FKTPLNFTYJEAAB-UHFFFAOYSA-N 284.267 2.190 10 30 CECC biogenic O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1 33384362 CIBSDTJVSDOTJL-KAMYIIQDSA-N 263.300 2.109 10 30 CECC CCCOC(=O)c1sc(C(=O)OCCC)c(O)c1O 1846265 GUFHWUFYAOUKTI-UHFFFAOYSA-N 288.321 2.293 10 30 CECC in-man [N-]=[N+]=NS(=O)(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265381537 RQCOUDGAKFIKNK-CHIWXEEVSA-N 256.331 2.100 10 30 CECC NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O 4637270 SUHGRZPINGKYNV-HUUCEWRRSA-N 271.316 2.412 10 30 CECC in-vivo CCOC(=O)CSC(=S)NCc1ccc(F)cc1 4371707 FXAVQQKERHOYIM-UHFFFAOYSA-N 287.381 2.497 10 30 CECC COc1cc(O)cc2c1C(=O)c1ccccc1C2=O 13481207 DUOHXWPFZBYSNM-UHFFFAOYSA-N 254.241 2.176 10 30 CECC COc1c(C)cc2c(c1O)C(=O)c1ccccc1C2=O 13334362 ZBKOHWLGXDAPHN-UHFFFAOYSA-N 268.268 2.485 10 30 CECC COc1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O 14814116 BLMAIJHWIJUATI-UHFFFAOYSA-N 284.267 2.190 10 30 CECC COc1cc(O)c2c(=O)c3cc(O)c(O)cc3oc2c1 6483558 IFNAQIAMTNJLIF-UHFFFAOYSA-N 274.228 2.072 10 30 CECC in-vitro CC[N+](C)(CC)c1c(O)c(O)cc2ccc(=O)oc12 223772599 GSVRGDGUVLVDHA-UHFFFAOYSA-O 264.301 2.181 10 30 CECC O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(O)c(O)c21 6093206 NPLTVGMLNDMOQE-NSHDSACASA-N 288.255 2.216 10 30 CECC in-vitro c1ccc2c(c1)nnn2Cc1ccc(N2CCOCC2)cc1 2379625 AERQMAGPCZDTIG-UHFFFAOYSA-N 294.358 2.316 10 30 CECC COC(=O)c1ccc(C(=O)Nc2ccc(N)cc2)cc1 813317 HLIKQJBXPFXPSZ-UHFFFAOYSA-N 270.288 2.308 10 30 CECC Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 225960 JFHBTDZUTSWGRK-UHFFFAOYSA-N 257.249 2.429 10 30 CECC [N-]=[N+]=N[C@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 39952218 MCMIVURICADVMC-QWRGUYRKSA-N 290.279 2.161 10 30 CECC CCOC(=O)CSC(=S)NCc1ccccc1 4371704 PNHXAKPIJFJANL-UHFFFAOYSA-N 269.391 2.357 10 30 CECC COc1c(O)c(C)cc2c1C(=O)c1ccccc1C2=O 6070310 WCRMDMYSQWZTSF-UHFFFAOYSA-N 268.268 2.485 10 30 CECC biogenic,in-vitro Cc1nn(C)c(O)c1/N=N/c1ccc(S(C)(=O)=O)cc1 13125381 MRDJXKYPRTWTFN-BUHFOSPRSA-N 294.336 2.253 10 30 CECC COc1cc(O)cc2oc3cc(O)c(O)cc3c(=O)c12 14764520 NHQMTEDPFLHWEG-UHFFFAOYSA-N 274.228 2.072 10 30 CECC CC1(C)OC(=O)C(=CC=Cc2ccccc2)C(=O)O1 2265270108 WYTKQBHTNPYWEO-UHFFFAOYSA-N 258.273 2.462 10 30 CECC COc1ccc(/C=C2\N=C(c3ccccc3)NNC2=O)cc1 1036619 DJXRUZNCINQKPH-PTNGSMBKSA-N 293.326 2.117 10 30 CECC Cc1ccc(/C=C2/N=C(c3ccccc3)NNC2=O)cc1 1036606 CBYADBMAQMPHAZ-RVDMUPIBSA-N 277.327 2.417 10 30 CECC CSc1ccc(C=C2SC(NO)=NC2=O)cc1 2265269934 SIDFIPNVMXIWFL-UHFFFAOYSA-N 266.347 2.358 10 30 CECC Oc1ccc(Sc2nnnn2-c2ccccc2)cc1O 38614211 PJZVGBUGVGILFO-UHFFFAOYSA-N 286.316 2.225 10 30 CECC CC1=NNC(=O)[C@H]1/N=N/c1ccc(Cl)cc1[N+](=O)[O-] 111395296 GXJHLTQHSDRTBV-IIAYEXGSSA-N 281.659 2.206 10 30 CECC CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@@]1(C)C(=O)O 95930122 LRZXNAUNCVHTGD-CPCISQLKSA-N 270.289 2.149 10 30 CECC Cc1c([N+](=O)[O-])ccc2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21 105833751 KXGBLGQACSLGDU-VYUIOLGVSA-N 274.276 2.442 10 30 CECC Nc1ccc(O)c2c1C(=O)c1cccc(Cl)c1C2=O 3874027 QAZNDGDSNIGKLU-UHFFFAOYSA-N 273.675 2.403 10 30 CECC NCc1ccc(N2CCOCC2)c(C(F)(F)F)c1 93966204 HUMNJNOLSMIJRU-UHFFFAOYSA-N 260.259 2.001 10 30 CECC O=C1NC(=S)S/C1=C\c1ccc([N+](=O)[O-])s1 12339028 MKKRMSXOQAWSBY-HYXAFXHYSA-N 272.332 2.145 10 30 CECC COC(=O)c1cc(C=C2C(=O)Nc3ccccc32)cn1C 2265239494 ZRTLCWIPASDAAQ-UHFFFAOYSA-N 282.299 2.304 10 30 CECC CN1CCc2cc(O)c(O)c3c2[C@@H]1Cc1cc(O)c(O)cc1-3 14725281 RMMKCAKVLLJONG-NSHDSACASA-N 299.326 2.261 10 30 CECC COc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O 96332337 PSMHJGPLUKERJQ-UHFFFAOYSA-N 254.241 2.176 10 30 CECC CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])C=C(Cl)[C@H]2OC(C)(C)O[C@H]21 39173999 RFYUQHUFMUWIMC-SGIHWFKDSA-N 287.703 2.253 10 30 CECC CC(=O)Oc1ccc(C=C2SC(=S)NC2=O)cc1 2265272025 HKHCIEHUYXZTHL-UHFFFAOYSA-N 279.342 2.101 10 30 CECC Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 20327168 NFGHWVUTZLBVJE-UHFFFAOYSA-N 256.261 2.250 10 30 CECC CC(C)(C)OC(=O)N1Cc2cc(O)c(O)cc2C1 136529772 KQWRHBSEVFOOCI-UHFFFAOYSA-N 251.282 2.349 10 30 CECC Nc1ccc(CN2CCN(c3nccs3)CC2)cc1 19267791 QIWPARBSRUYMFD-UHFFFAOYSA-N 274.393 2.048 10 30 CECC in-vitro O=C1NC(=S)SC1=Cc1ccccc1-n1cccn1 2265278805 OFKHXKCQAZRBHJ-UHFFFAOYSA-N 287.369 2.361 10 30 CECC Oc1nc(O)c(N=Nc2ccc(F)cc2F)c(O)n1 602987240 QUMIURNALXDRRX-UHFFFAOYSA-N 268.179 2.287 10 30 CECC CCCOc1cc(N2CCC(O)CC2)ccc1N 98095738 BHYAFYUUKPWFQI-UHFFFAOYSA-N 250.342 2.019 10 30 CECC in-vitro COC(=O)/C=C1\SC(Cc2ccc(C)cc2)=NC1=O 12339196 JVSZGRCPFADYFM-FLIBITNWSA-N 275.329 2.266 10 30 CECC COc1cc2c(cc1O)C(=O)c1ccccc1C2=O 13481214 WVXLHZPODFZEHS-UHFFFAOYSA-N 254.241 2.176 10 30 CECC O=C(O)[C@H](Cc1ccccc1)NCc1ccccc1O 80982 SEFJOAZEIDRHSW-AWEZNQCLSA-N 271.316 2.178 10 30 CECC NC[C@@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O 6885604 SUHGRZPINGKYNV-CABCVRRESA-N 271.316 2.412 10 30 CECC in-vitro NC[C@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O 6885549 SUHGRZPINGKYNV-LSDHHAIUSA-N 271.316 2.412 10 30 CECC in-vitro Nc1cc2c(cc1S)C(=O)c1ccccc1C2=O 4522751 FUNXHHVUDRIHKJ-UHFFFAOYSA-N 255.298 2.333 10 30 CECC CN(C)/C=C1/C(=O)N(c2ccccc2)N=C1C(F)(F)F 33285979 ZKBSLPLEAZYVLF-CSKARUKUSA-N 283.253 2.397 10 30 CECC CN1CCc2cc(O)c(O)c3c2[C@H]1Cc1cc(O)c(O)cc1-3 14725280 RMMKCAKVLLJONG-LLVKDONJSA-N 299.326 2.261 10 30 CECC CCOCc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O 5650760 VRARPPQMEQUQET-UHFFFAOYSA-N 298.294 2.410 10 30 CECC COc1ccc2c3c1O[C@@H]1C[C@@H](O)CC[C@]31CCN2C 936069128 STNBBMQRGYDCMX-OWRWGESLSA-N 275.348 2.079 10 30 CECC Cc1cccc(C(=O)C(=O)c2ccc3c(c2)OCO3)n1 201507827 LPAPKMWNCWXGCP-UHFFFAOYSA-N 269.256 2.184 10 30 CECC CC(=O)C(/N=N/c1ccc2c(c1)COCO2)C(C)=O 95704683 NLVBBQZPRKTUJH-CCEZHUSRSA-N 262.265 2.183 10 30 CECC O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccoc1 173016 JSTLPXORCLRMLN-UHFFFAOYSA-N 262.261 2.423 10 30 CECC Oc1ccc2ccc(O)c(CN3CCOCC3)c2c1 33607038 OXSKDKWXVKZOAT-UHFFFAOYSA-N 259.305 2.083 10 30 CECC C[C@@H](N)c1ccc(C(=O)Nc2ccncc2)cc1O 39073331 WPEYXEBZTVBZQI-SECBINFHSA-N 257.293 2.059 10 30 CECC Cc1ccc([N+](=O)[O-])c2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21 105833774 MDIZWWWSVVGOAJ-VYUIOLGVSA-N 274.276 2.442 10 30 CECC Cc1cc(O)c2c(c1)C(=O)c1c(O)cccc1C2=O 13334394 IYNJGYCVIYBFBS-UHFFFAOYSA-N 254.241 2.182 10 30 CECC biogenic,in-vitro COc1ccc2c3c1O[C@@H]1C[C@H](O)CC[C@]31CCN2C 936069127 STNBBMQRGYDCMX-CKUKBARFSA-N 275.348 2.079 10 30 CECC Nc1ccc(CCCN2C(=O)c3ccccc3C2=O)cc1 19726942 MVLIZNUCTKLMKG-UHFFFAOYSA-N 280.327 2.498 10 30 CECC N=c1nc(-c2cccnc2)c2c([nH]1)CN(c1ccccc1)C2 536558969 QYKGGSNOOIYOBV-UHFFFAOYSA-N 289.342 2.471 10 30 CECC [N-]=[N+]=NCCCNCCCCNCCCN=[N+]=[N-] 616581029 OZRXHZIUQXHTGP-UHFFFAOYSA-N 254.342 2.347 10 30 CECC Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)s1 109533 IUNNKPLYFKDMBG-UHFFFAOYSA-N 252.291 2.276 10 30 CECC O=C1C[C@H](c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O 13660046 ZPVNWCMRCGXRJD-CYBMUJFWSA-N 288.255 2.216 10 30 CECC biogenic Nc1ccc(CCS(=O)(=O)c2ccccc2)cc1 35677487 GTOBMLOOZUMYGG-UHFFFAOYSA-N 261.346 2.285 10 30 CECC CC1=NNC(=O)[C@@H]1/N=N/c1ccc(Cl)cc1[N+](=O)[O-] 111395291 GXJHLTQHSDRTBV-MAEIDHKBSA-N 281.659 2.206 10 30 CECC CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O 3901227 ICVRBKCRXNVOJC-UHFFFAOYSA-N 252.273 2.086 10 30 CECC Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(O)n1 263601739 LLMGLYHILGXNSE-UHFFFAOYSA-N 264.676 2.415 10 30 CECC CCN1C(=O)/C(=C\C=C2/SCCN2C)SC1=S 31391416 WBOILOFIBGGYFC-HXGSSHHBSA-N 286.447 2.271 10 30 CECC CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@H](N=[N+]=[N-])C1 33963684 ZVXCZNLVOFIJMG-UPJWGTAASA-N 297.355 2.493 10 30 CECC O=C1NC(=S)SC1=Cc1coc2ccccc2c1=O 2265279790 VOQKYYMMDXMDIG-UHFFFAOYSA-N 289.337 2.282 10 30 CECC Cc1ccc2c(c1O)C(=O)c1ccc(O)cc1C2=O 6071442 BSKQISPKMLYNTK-UHFFFAOYSA-N 254.241 2.182 10 30 CECC biogenic,in-vitro O=C1NN=C(c2ccccc2)C1=CNCc1cccs1 2265269914 IGBMBSPKEDAJEK-UHFFFAOYSA-N 283.356 2.256 10 30 CECC O=C(O)[C@@H](Cc1ccccc1)NCc1ccccc1O 19038 SEFJOAZEIDRHSW-CQSZACIVSA-N 271.316 2.178 10 30 CECC O=c1cc(-c2ccccc2)[nH]c2cc(O)c(O)c(O)c12 72194123 NSDNCABQNXLOOI-UHFFFAOYSA-N 269.256 2.312 10 30 CECC in-vitro CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])C[C@@]1(C)C(=O)O 263584184 LRZXNAUNCVHTGD-HQJQHLMTSA-N 270.289 2.149 10 30 CECC