smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])C1=Cc2c3ccccc3cc3c2c1cc1ccccc13 6118148 HDQFZOSJSIKPFA-UHFFFAOYSA-N 297.313 5.234 5 1 CKBF C=Cc1c(C)c(OC)cc2ccc3c(C)c(OC)ccc3c12 13485157 RPQQDJRIZQZQDN-UHFFFAOYSA-N 292.378 5.270 5 1 CKBF biogenic,in-vitro c1ccc2c(c1)c1ccccc1c1[nH]c(C3CCC3)nc21 586884199 LKFUAWWAXWDZSV-UHFFFAOYSA-N 272.351 5.137 5 1 CKBF C1=Cc2c3cccc4c3c(c3cccc(c23)C1)CC=C4 72170637 ZCLRWHBMOSHKNV-UHFFFAOYSA-N 254.332 5.132 5 1 CKBF C(=C1CCC1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587965045 MRZNWYVLIRTUOT-UHFFFAOYSA-N 284.362 5.437 5 1 CKBF CC[C@]1(C)CCc2c1ccc1c2ccc2ccc(C)cc21 85642656 PTHUGQTWDVUIBQ-OAQYLSRUSA-N 274.407 5.915 5 1 CKBF c1ccc2c(c1)ccc1cc3c(nc12)[nH]c1ccccc13 103180581 JSUVLMUHZAPZLH-UHFFFAOYSA-N 268.319 5.023 5 1 CKBF C[N+]1(CC[C@H](C2=CCCCC2)c2ccccc2)CCCCC1 1481843 BYATXHJLKDIAQU-NRFANRHFSA-N 298.494 5.291 5 1 CKBF in-man Clc1ccc2c(Cl)c3c(nc2c1)[nH]c1ccccc13 40900175 OCNLFILIKUBRMX-UHFFFAOYSA-N 287.149 5.176 5 1 CKBF Cc1coc2c1c(=S)oc1c3ccccc3ccc21 45355956 PLPVNSAGRZWATA-UHFFFAOYSA-N 266.321 5.370 5 1 CKBF O=[N+]([O-])C1=Cc2cccc3c2c1cc1cc2ccccc2cc13 27875940 PIDVUZSFXWIJPU-UHFFFAOYSA-N 297.313 5.234 5 1 CKBF CCN(CC)Cc1ccc2ccc3cccc4ccc1c2c34 26480749 KJKUJBPQAUQFTG-UHFFFAOYSA-N 287.406 5.426 5 1 CKBF Cc1c2ccccc2c(C)c2c3c(ccc12)C=CCC3 44280683 FOLBQIIBISWEKI-UHFFFAOYSA-N 258.364 5.569 5 1 CKBF c1ccc(-c2c3ccccc3nc3[nH]c4ccccc4c23)cc1 8692092 KPPCVMBPGWESIM-UHFFFAOYSA-N 294.357 5.536 5 3 CKBF aggregator c1ccc(-c2cccc3c2[nH]c2ccc4ccccc4c23)cc1 14945695 RFRQJGCYHDMOOG-UHFFFAOYSA-N 293.369 6.141 5 1 CKBF O=[N+]([O-])c1ccccc1-c1ccccc1Nc1ccccc1 1857616088 RQTJNXVWMWDNET-UHFFFAOYSA-N 290.322 5.005 5 1 CKBF Cc1cccn2c1cc1c3ccccc3nc(-c3ccco3)c12 1857630317 KHPKBMJBFRPIMH-UHFFFAOYSA-N 298.345 5.209 5 1 CKBF S=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 196583303 WPHXPBUWDGXTJO-UHFFFAOYSA-N 288.371 5.982 5 1 CKBF O=[N+]([O-])C1=Cc2cc3cc4ccccc4cc3c3cccc1c23 6118939 QGFCPLWCJSTRSV-UHFFFAOYSA-N 297.313 5.234 5 1 CKBF c1ccc2c(c1)nc1cccc3c4cccc5c4n(c2c13)CC5 29135200 VNAFAKUKJMBXNX-UHFFFAOYSA-N 294.357 5.052 5 1 CKBF Cc1ccc2[nH]c3c4ccccc4nc4cccc(c2c1)c43 29335221 AQMBXQWMIYUHBT-UHFFFAOYSA-N 282.346 5.331 5 1 CKBF Cc1coc2c1c(=O)oc1c3cccc(C(C)C)c3ccc21 45356949 FZPDQWHAGMIYBF-UHFFFAOYSA-N 292.334 5.124 5 1 CKBF C1=C(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCC1 586883060 FYAXVEHKGBKNNW-UHFFFAOYSA-N 284.362 5.437 5 1 CKBF O=[N+]([O-])c1ccc(-c2ccccc2Nc2ccccc2)cc1 1857591921 HAQPGTSKUDPDMZ-UHFFFAOYSA-N 290.322 5.005 5 1 CKBF Cc1c2c3ccccc3nc-2sc2[nH]c3ccccc3c12 40405498 RTFGFHRDVJIGPA-UHFFFAOYSA-N 288.375 5.344 5 1 CKBF CC(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccc(F)cc1 587645672 HKRVPALOBSSTAY-UHFFFAOYSA-N 298.317 5.006 5 1 CKBF O=[N+]([O-])c1cc(Cl)ccc1-c1cc2ccccc2s1 45351069 JDONEMLNQJESDU-UHFFFAOYSA-N 289.743 5.130 5 1 CKBF CCc1cccc2c1ccc1c3occ(C)c3c(=S)oc21 45355959 UZHIZJCNYZGJHV-UHFFFAOYSA-N 294.375 5.933 5 1 CKBF C1=CC2=CCc3c4ccccc4cc4ccc(c2c34)C1 72172198 QYUQJRSDOZNFFO-UHFFFAOYSA-N 254.332 5.045 5 1 CKBF Oc1cc2ccc3ccc4c5c(cc(c1)c2c35)-c1ccccc1-4 6116860 LPMUWEANWVEMCI-UHFFFAOYSA-N 292.337 5.937 5 1 CKBF biogenic Cc1ccc(-c2cc(C)c3c(c2)c2ccccc2c[n+]3C)cc1 1857538107 JXNGKZKEDNUNCT-UHFFFAOYSA-N 298.409 5.101 5 1 CKBF NC1(c2cc3ccccc3c3ccccc23)CCCCC1 28966630 IWSBZJFFIRZZCJ-UHFFFAOYSA-N 275.395 5.111 5 1 CKBF c1cc2cccc3c4nccc5cccc(c(c1)c23)c54 6095016 HDMSISRTSCLVOX-UHFFFAOYSA-N 253.304 5.132 5 1 CKBF biogenic c1cc2ccc3cccc4c(-n5cccc5)cc(c1)c2c34 82150939 RKQXDBFSQKJXCX-UHFFFAOYSA-N 267.331 5.375 5 1 CKBF C1=C(c2ccc3cc4ccccc4cc3c2)C[C@@H]2CC[C@H]1O2 84617459 OAYRUVPNHCONEV-RTWAWAEBSA-N 286.374 5.328 5 1 CKBF COc1c2ccccc2c2ccc3cccc4ccc1c2c43 5732332 OSXVWSFKNYMAPX-UHFFFAOYSA-N 282.342 5.746 5 1 CKBF C1=CCc2c(ccc3cc4ccc5ccccc5c4cc23)C1 72171930 VOIUXZAROVQHGN-UHFFFAOYSA-N 280.370 5.801 5 1 CKBF COCc1c2ccccc2c2ccc3cccc4ccc1c2c43 28005229 QLNCPROMPVFEQG-UHFFFAOYSA-N 296.369 5.884 5 1 CKBF Cc1cc2nc3c4ccccc4scc-3c2cc1C 32067413 ASJSUVDYJIMCMV-UHFFFAOYSA-N 263.365 5.171 5 1 CKBF CC(C)(Cl)c1nc2c3ccccc3c3ccccc3c2[nH]1 587007742 HJKOCSAMPNBOFV-UHFFFAOYSA-N 294.785 5.343 5 1 CKBF C1=C(c2ccc3cc4ccccc4cc3c2)C[C@H]2CC[C@@H]1O2 84617461 OAYRUVPNHCONEV-LEWJYISDSA-N 286.374 5.328 5 1 CKBF Clc1ccc2c(c1)[nH]c1c2ccc2c3ccccc3[nH]c21 2356787332 USGICQIXTSDXCH-UHFFFAOYSA-N 290.753 5.609 5 1 CKBF Cc1ccc2c(ccc3cc(C(C)C)c(O)cc32)c1C 6523021 ZMSKUQUFEKLXGK-UHFFFAOYSA-N 264.368 5.439 5 1 CKBF biogenic,in-vitro C1=C(c2ccc3cc4ccccc4cc3c2)C[C@@H]2CC[C@@H]1O2 101501506 OAYRUVPNHCONEV-SFTDATJTSA-N 286.374 5.328 5 1 CKBF Cc1c2cccc3c2c(c2ccc4ccccc4c12)CC3 43677122 PCOGMMKGBNBIQC-UHFFFAOYSA-N 268.359 5.553 5 1 CKBF CC1CCC(c2cc(=O)c3ccc4ccccc4c3o2)CC1 1857599491 KOSWLFBXUSKYHH-UHFFFAOYSA-N 292.378 5.240 5 1 CKBF Cc1ccc(Cc2c3ccccc3nc3ccccc23)cc1 34548601 ODLVBCVSFPSXEE-UHFFFAOYSA-N 283.374 5.287 5 1 CKBF Cn1c2ccccc2c2cccc3nc4ccccc4c1c32 29135248 IEISXPVAPXYJAM-UHFFFAOYSA-N 282.346 5.033 5 1 CKBF C1=Cc2c3ccccc3c3c4c(ccc(c24)C1)CC=C3 72171013 NXMDBBIZGGWERO-UHFFFAOYSA-N 254.332 5.132 5 1 CKBF CCc1c2ccccc2cc2c3c(ccc12)CC=CC3 72170946 QINJSIWLPCZEKL-UHFFFAOYSA-N 258.364 5.210 5 1 CKBF CCc1cccc2c1[nH]c1c(C)c3ccncc3c(C)c12 72116876 UIJOZNUTSDIDFJ-UHFFFAOYSA-N 274.367 5.049 5 1 CKBF Clc1ccc2[nH]c3c(ccc4c5ccccc5[nH]c43)c2c1 13385845 FTMOEUBKRZXYEX-UHFFFAOYSA-N 290.753 5.609 5 1 CKBF C[N+]1(CC[C@@H](C2=CCCCC2)c2ccccc2)CCCCC1 1842888 BYATXHJLKDIAQU-OAQYLSRUSA-N 298.494 5.291 5 1 CKBF in-man CC1=CCc2c3ccccc3c3c4c(ccc1c24)C=CC3 72170945 IMGMYQBAWIRGKU-UHFFFAOYSA-N 268.359 5.522 5 1 CKBF O=[N+]([O-])c1ccc2ccc3cc4ccccc4c4ccc1c2c34 5935141 ICKISBPYFVBVQG-UHFFFAOYSA-N 297.313 5.645 5 1 CKBF Oc1ccc2c(c1)Cc1c-2c2ccccc2c2ccccc12 28761477 AYGBYLBSQPDIQU-UHFFFAOYSA-N 282.342 5.270 5 1 CKBF c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc14 33950505 SARKSIVGGPWEIG-UHFFFAOYSA-N 284.383 6.361 5 1 CKBF in-vitro C1=CCc2c(ccc3cc4c(ccc5ccccc54)cc23)C1 72170789 GZVLNGTZYZKZIV-UHFFFAOYSA-N 280.370 5.801 5 1 CKBF O=[N+]([O-])c1c2c3c(ccc4cccc(c43)CC2)c2ccccc12 1997198 OWKQOIGGVHVVQP-UHFFFAOYSA-N 299.329 5.153 5 1 CKBF CCCCCCc1cc2c(ccc3oc4ccccc4c32)o1 96931844 BGZDFIHVOUHPRN-UHFFFAOYSA-N 292.378 6.455 5 1 CKBF c1ccc2c(c1)nc1cccc3c4ccccc4[nH]c2c13 13002360 RMRACQZLZKPDJI-UHFFFAOYSA-N 268.319 5.023 5 1 CKBF Cc1cccc2c1ccc1c3occ(C)c3c3ncoc3c21 35856486 CIDLIYAUXISOKE-UHFFFAOYSA-N 287.318 5.497 5 1 CKBF Clc1cccc2nc3[nH]c4ccccc4c3c(Cl)c12 40411106 BJJZJHWODHZNBO-UHFFFAOYSA-N 287.149 5.176 5 1 CKBF c1ccc(-c2c3nc4ccccc4c-3[nH]c3ccccc23)cc1 101389968 OAGNWLCMXZKHOK-UHFFFAOYSA-N 294.357 5.488 5 1 CKBF O=[N+]([O-])c1oc2ccc3ccccc3c2c1-c1ccccc1 1999937 SHXZBWKIAQDWIH-UHFFFAOYSA-N 289.290 5.161 5 1 CKBF C1=C(c2ccc3cc4ccccc4cc3c2)C[C@H]2CC[C@H]1O2 101501513 OAYRUVPNHCONEV-NHCUHLMSSA-N 286.374 5.328 5 1 CKBF CC[C@]1(C)CCc2c1ccc1c2ccc2cc(C)ccc21 85642667 TUONRTNDMOKYCD-OAQYLSRUSA-N 274.407 5.915 5 1 CKBF c1ccc2c(c1)ccc1c3ccccc3c(-n3cccc3)cc21 73292263 RSKGQLZJZYWMMY-UHFFFAOYSA-N 293.369 5.937 5 1 CKBF c1cncc(-c2cc3ccccc3c3ccccc23)c1 13674478 PNVGXPZDAYDCKZ-UHFFFAOYSA-N 255.320 5.055 5 1 CKBF in-vivo c1ccc2c(c1)c1cccc3c1c1c(cccc21)[C@@H]1O[C@@H]31 101225778 UOOBFMOYDHLMRB-PMACEKPBSA-N 268.315 5.272 5 1 CKBF CC(C)c1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccc(F)cc1 587646040 RGCFQWJABWHOTC-UHFFFAOYSA-N 298.317 5.006 5 1 CKBF O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)cc1 95597427 UAERRXVQMKIJGO-UHFFFAOYSA-N 290.322 5.005 5 1 CKBF c1ccc2c3cc4[nH]c5ccccc5c4sc-3nc2c1 40891575 BQLCMHJUSVTVIO-UHFFFAOYSA-N 274.348 5.036 5 1 CKBF Cc1c2ccccc2c(C)n2c1nc1cc3ccccc3cc12 1638778 WISYHMYRACVPRI-UHFFFAOYSA-N 296.373 5.411 5 1 CKBF Cc1cccc(-c2cc3c(ccc4oc5ccccc5c43)o2)c1 96931834 LGWGZXIDNPDAQX-UHFFFAOYSA-N 298.341 6.308 5 1 CKBF Cn1c2ccccc2c2c(=S)c3ccccc3ccc21 1658504 LSEISMJVAFPVIX-UHFFFAOYSA-N 275.376 5.214 5 1 CKBF Oc1ccc2ccc3c4ccccc4c(O)c4ccc1c2c43 6117900 MNYTULBCYDHGOF-UHFFFAOYSA-N 284.314 5.148 5 1 CKBF O=[N+]([O-])c1cc2ccc3ccc4cccc5cc1c2c3c45 6094843 SQAFYTHBQZQFLZ-UHFFFAOYSA-N 271.275 5.083 5 1 CKBF Cc1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)cc1 96931838 QECFBYGVWJYDLT-UHFFFAOYSA-N 298.341 6.308 5 1 CKBF Clc1cc(Cl)c2nc3[nH]c4ccccc4c3cc2c1 13475330 XTHWJFBYJXSCKI-UHFFFAOYSA-N 287.149 5.176 5 1 CKBF O=[N+]([O-])c1cc2c(cc3ccc4cccc5ccc2c3c45)o1 6094766 WHFLEYTWERSAMD-UHFFFAOYSA-N 287.274 5.238 5 1 CKBF CCCCc1c2ccccc2nc2[nH]c3ccccc3c12 7991702 PBIBSRCFBWWPHP-UHFFFAOYSA-N 274.367 5.212 5 1 CKBF Cc1c2cc(O)ccc2c(C)c2c1ccc1cc(O)ccc12 1996276 LEBYPDLSTJNDGH-UHFFFAOYSA-N 288.346 5.174 5 1 CKBF CCCCn1c(=O)c2ccccc2c2cc(C(C)C)ccc21 49055414 NHAQARSWGHBJSH-UHFFFAOYSA-N 293.410 5.078 5 1 CKBF c1ccc2c3cc4c([nH]c5ccccc54)sc-3nc2c1 40394949 QIVQYEJQPXVKLA-UHFFFAOYSA-N 274.348 5.036 5 1 CKBF c1ccc2nc3c(ccc4[nH]c5ccccc5c43)cc2c1 5162859 YUHKGJJRRZAXMO-UHFFFAOYSA-N 268.319 5.023 5 1 CKBF biogenic Clc1ccc2nc3[nH]c4ccccc4c3c(Cl)c2c1 40402608 ZAQQCSUQYQFVKW-UHFFFAOYSA-N 287.149 5.176 5 1 CKBF c1ccc2c(c1)c1cccc3c1c1c(cccc21)[C@H]1O[C@@H]31 6117936 UOOBFMOYDHLMRB-BGYRXZFFSA-N 268.315 5.272 5 1 CKBF CC[C@H](C)c1nc2c3ccccc3c3ccccc3c2[nH]1 587956288 QQJCFERSZLTLAW-LBPRGKRZSA-N 274.367 5.383 5 1 CKBF CC[C@]1(C)CCc2c1ccc1c2cc(C)c2ccccc21 85642675 DIDBUKLTPMLEAA-OAQYLSRUSA-N 274.407 5.915 5 1 CKBF O=[N+]([O-])C1=Cc2c3c1cccc3cc1ccc3ccccc3c21 6118358 DJNIJXQGIPMODC-UHFFFAOYSA-N 297.313 5.234 5 1 CKBF c1ccc2c(c1)c1cccc3c1c1c(cccc21)[C@H]1O[C@H]31 101225774 UOOBFMOYDHLMRB-WOJBJXKFSA-N 268.315 5.272 5 1 CKBF Cc1c2ccn(C)cc2c(C)c2c1nc1ccc(Cl)cc12 377437671 VGJDFFFWUKUMJT-UHFFFAOYSA-N 294.785 5.150 5 1 CKBF CCc1ccc([C@@H](C)CCc2ccc([N+](C)(C)C)cc2)cc1 13907156 HGMSJMJPXGGEBP-KRWDZBQOSA-N 296.478 5.182 5 1 CKBF in-man c1ccc(-c2nc3c4ccccc4c4occc4c3[nH]2)cc1 45356687 IPOVDUXLOLXBMH-UHFFFAOYSA-N 284.318 5.129 5 1 CKBF CCc1ccc([C@H](C)CCc2ccc([N+](C)(C)C)cc2)cc1 1481751 HGMSJMJPXGGEBP-QGZVFWFLSA-N 296.478 5.182 5 1 CKBF in-man CC[C@@H](C)c1nc2c3ccccc3c3ccccc3c2[nH]1 587956287 QQJCFERSZLTLAW-GFCCVEGCSA-N 274.367 5.383 5 1 CKBF CCCCn1c2c3ccccc3nc-2cc2ccccc21 139450442 UGUAQFWGPPUWQH-UHFFFAOYSA-N 274.367 5.094 5 1 CKBF COc1cc2c(ccc3c(C)c(C)ccc32)cc1C(C)C 6523022 QSZDTCGHFRXGFB-UHFFFAOYSA-N 278.395 5.742 5 1 CKBF biogenic,in-vitro c1ccc2c(c1)oc1ccc3oc(-c4ccsc4)cc3c12 96931850 VEHQAOYLMIXRLL-UHFFFAOYSA-N 290.343 6.061 5 1 CKBF c1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)cc1 96931832 GVKSXDDZIFLXPE-UHFFFAOYSA-N 284.314 5.999 5 1 CKBF CCCNCc1ccc2ccc3cccc4ccc1c2c34 26486755 IGKHQNBNAWPZEX-UHFFFAOYSA-N 273.379 5.084 5 1 CKBF c1ccc2c(c1)c1cccc3ccc4ccnc2c4c31 6117943 SLOVSGKXWVOCHV-UHFFFAOYSA-N 253.304 5.132 5 1 CKBF biogenic O=[N+]([O-])c1cc2cc3ccc4cccc5ccc(c2o1)c3c45 6094784 VEKWHWNJPFDOBV-UHFFFAOYSA-N 287.274 5.238 5 1 CKBF Cc1cccc2c1ccc1c3c(ccc12)CC[C@@H](C)[C@@H]3C 85949768 YRGQKEXUBMBNGL-HIFRSBDPSA-N 274.407 5.987 5 1 CKBF O=[N+]([O-])c1ccc2occ(-c3cccc4ccccc34)c2c1 1857545268 DKEYBMOANKDTHY-UHFFFAOYSA-N 289.290 5.161 5 1 CKBF