smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features c1ccc2cc3c(cc2c1)oc1ccc2ccccc2c13 2583668 KIOUONCGDXYZNB-UHFFFAOYSA-N 268.315 5.892 5 30 CKBC O=[N+]([O-])c1ccccc1Oc1ccccc1C1CCCCC1 95932287 PCZBQUIOWBIOCV-UHFFFAOYSA-N 297.354 5.435 5 30 CKBC Cc1cc2c(F)cccc2c2ccc3ccccc3c12 95818204 LGHAGIHRVWRJMX-UHFFFAOYSA-N 260.311 5.594 5 30 CKBC Clc1ccc2ccc3c(Cl)ccc4ccc1c2c43 85629625 QSWWVQQLTGBNDL-UHFFFAOYSA-N 271.146 5.891 5 30 CKBC in-vitro O=Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1 77034514 ZPJWKNWQEOWWRE-UHFFFAOYSA-N 282.342 5.473 5 30 CKBC CCc1ccc2nc3c(ccc4ccccc43)c(C)c2c1 5317283 INZZMLDHBIWPNS-UHFFFAOYSA-N 271.363 5.412 5 30 CKBC Clc1cc2c3ccccc3ccc2c2ccccc12 95818218 LVKLJLYFIFXBKM-UHFFFAOYSA-N 262.739 5.800 5 30 CKBC O=Nc1ccc2ccc3c4ccccc4ccc3c2c1 33639530 CQZZESXMYMNTMF-UHFFFAOYSA-N 257.292 5.544 5 30 CKBC c1ccc2c(c1)sc1cc3c(cc12)sc1ccccc13 32272584 ICDSCKCHUNSGRV-UHFFFAOYSA-N 290.412 6.422 5 30 CKBC c1ccc2c(c1)ccc1[nH]c3c4cccnc4ccc3c12 13209085 DUKZIBGVTVIFRZ-UHFFFAOYSA-N 268.319 5.023 5 30 CKBC COc1c2ccccc2cc2c1ccc1ccccc12 5732333 HJZXAMRDNRIFQW-UHFFFAOYSA-N 258.320 5.155 5 30 CKBC Cn1c2ccc3ccccc3c2c2c3ccccc3c(O)cc21 5161540 GLCFQTIVXGLNGF-UHFFFAOYSA-N 297.357 5.344 5 30 CKBC Cc1ccc(C)c2c(C)c3ccc4ccccc4c3nc12 5781266 YKOVEYACLTYAIW-UHFFFAOYSA-N 271.363 5.466 5 30 CKBC O=[N+]([O-])c1ccc(Oc2ccc(C3CCCCC3)cc2)cc1 6092821 YFHWGRVPEWMRLY-UHFFFAOYSA-N 297.354 5.435 5 30 CKBC CCCCCC[N+](CCCC)(CCCC)CCCC 59549751 FJAPXHMQWAFWMW-UHFFFAOYSA-N 270.525 5.784 5 30 CKBC Cc1ccc2cc3ccc4c(F)cccc4c3cc2c1 95852056 CDINAQYMBJWKKQ-UHFFFAOYSA-N 260.311 5.594 5 30 CKBC Nc1ccc2c3ccccc3c3cccc4ccc1c2c43 2539181 SHJOBNJGNHQEPJ-UHFFFAOYSA-N 267.331 5.319 5 30 CKBC c1ccc2c(c1)ccc1[nH]c3ccc4ncccc4c3c12 96334017 DSJVXWFOOPJZQN-UHFFFAOYSA-N 268.319 5.023 5 30 CKBC Clc1nc(-c2ccccc2)c2ccc3ccccc3c2n1 953057855 HGPVPXXVBLDHPA-UHFFFAOYSA-N 290.753 5.103 5 30 CKBC Cc1c2ccc(Cl)cc2cc2c1ccc1ccccc12 90493781 JUWMMXBWSDLPQJ-UHFFFAOYSA-N 276.766 6.108 5 30 CKBC CCc1c2cc(C)ccc2nc2c1ccc1ccccc12 5317221 CMDIHSKBZAUELP-UHFFFAOYSA-N 271.363 5.412 5 30 CKBC O=Cc1cccc(-c2c3ccccc3cc3ccccc23)c1 142747321 HHTGBHLXBGMFGF-UHFFFAOYSA-N 282.342 5.473 5 30 CKBC Cc1cc2ccc(F)cc2c2ccc3ccccc3c12 95818203 AMIHJYBUKVNSFM-UHFFFAOYSA-N 260.311 5.594 5 30 CKBC Fc1cc2ccccc2c2cc3ccc4ccccc4c3cc12 95811421 ZVPJORXGYQZBIO-UHFFFAOYSA-N 296.344 6.439 5 30 CKBC Cc1c2ccc3ccccc3c2cc2cccc(Cl)c12 1673906 XAYRDRGETQOZJZ-UHFFFAOYSA-N 276.766 6.108 5 30 CKBC CCn1c2ccccc2c2ccc3nc(Cl)ccc3c21 33902061 QMSCTDWMWZHLAQ-UHFFFAOYSA-N 280.758 5.016 5 30 CKBC Oc1cccc2c1ccc1nc3ccc4ccccc4c3cc12 5162895 JSLKCRAKWKHEMT-UHFFFAOYSA-N 295.341 5.400 5 30 CKBC COc1c2ccccc2c(OC)c2c1ccc1ccccc12 5732328 PTYJZLYGAHHXDM-UHFFFAOYSA-N 288.346 5.163 5 30 CKBC Cc1c2cc(F)ccc2cc2c1ccc1ccccc12 1602132 HERZIRSHNUDONE-UHFFFAOYSA-N 260.311 5.594 5 30 CKBC C1=Cc2c(cc3ccc4cccc5ccc2c3c45)CC1 95842460 PDZWPBIJXRAPEW-UHFFFAOYSA-N 254.332 5.543 5 30 CKBC Cc1c([N+](=O)[O-])c2ccccc2c2ccc3ccccc3c12 1846917 BRHWSCIEJDCELY-UHFFFAOYSA-N 287.318 5.363 5 30 CKBC Nc1ccc(/C=C/c2c3ccccc3nc3ccccc23)cc1 5162760 KIYQJAYCIBPURM-SDNWHVSQSA-N 296.373 5.141 5 30 CKBC CCC(C)(C)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1 33611332 GEJOEGDFPKMVEQ-UHFFFAOYSA-N 285.343 5.075 5 30 CKBC c1ccc(-n2c3ccccc3c3[nH]c4ccccc4c32)cc1 225439256 STNNPBPKUZWTIE-UHFFFAOYSA-N 282.346 5.265 5 30 CKBC Cc1c2ccccc2c(C)c2c3c(cc(F)c12)CCCC3 95852039 FWATUVNMVBJVHQ-UHFFFAOYSA-N 278.370 5.628 5 30 CKBC Oc1cc2cc3c(ccc4ccccc43)cc2c2ccccc12 5935207 BBWOMDVXOOZFBE-UHFFFAOYSA-N 294.353 6.005 5 30 CKBC COc1c2ccccc2c(C)c2c1ccc1ccccc12 5765057 NYOGCOVCKPOSCX-UHFFFAOYSA-N 272.347 5.463 5 30 CKBC CCc1c2ccccc2cc2c1cc(OC)c1ccccc12 5688549 XXPLOVQYXLTUEV-UHFFFAOYSA-N 286.374 5.717 5 30 CKBC C[C@H]1Cc2cccc3cc4c(c5c(c6ccccc64)O5)c1c23 200482206 XHBFIAMZOFKIOC-NSHDSACASA-N 282.342 5.912 5 30 CKBC C1=Cc2c3ccc4ccccc4c3cc3cccc1c23 43411675 OSKRAISUPBTHCP-UHFFFAOYSA-N 252.316 5.630 5 30 CKBC in-vitro Fc1ccc2ccc3cc4ccccc4c4ccc1c2c34 90558518 VHALAGXODIENSE-UHFFFAOYSA-N 270.306 5.876 5 30 CKBC Oc1c2ccccc2c2ccc3cccc4ccc1c2c43 1661491 MGTMTTGZMPDIQS-UHFFFAOYSA-N 268.315 5.443 5 30 CKBC biogenic,in-vitro c1cc2ccc3sc4ccc5cccc6c(c1)c2c3c4c56 38612146 BBANANIMTSEOOP-UHFFFAOYSA-N 282.367 6.390 5 30 CKBC Clc1c2ccccc2c2ccc3cccc4ccc1c2c43 95842469 YBIBTKJSLUJSSJ-UHFFFAOYSA-N 286.761 6.391 5 30 CKBC COc1cccc2cc3c(ccc4ccccc43)cc12 2032117 FIMRAZGXNOUPTR-UHFFFAOYSA-N 258.320 5.155 5 30 CKBC c1ccc(-c2ccnc3c2ccc2ccccc23)cc1 204976600 UBLRLKKVCDNNTK-UHFFFAOYSA-N 255.320 5.055 5 30 CKBC c1ccc2c(c1)oc1cc3c(cc12)oc1ccccc13 2583669 RVAFAAJAGUSYCC-UHFFFAOYSA-N 258.276 5.485 5 30 CKBC Clc1c2ccccc2cc2c1ccc1ccccc12 95852077 SBPAFMRNDOFNLB-UHFFFAOYSA-N 262.739 5.800 5 30 CKBC Cc1cc2ccccc2c2ccc3c(F)cccc3c12 95818207 XEMHABFHBIXNKT-UHFFFAOYSA-N 260.311 5.594 5 30 CKBC O=[N+]([O-])c1ccc2c3ccccc3c3cccc4ccc1c2c43 2383036 KUIZRZFISMTDJY-UHFFFAOYSA-N 297.313 5.645 5 30 CKBC c1ccc2c(c1)ccc1nc3c4c(ccc3cc12)CCCC4 22066821 LUBXPQHUZPTKSQ-UHFFFAOYSA-N 283.374 5.420 5 30 CKBC in-vitro Fc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 95842450 VKRYSASHEJWBIM-UHFFFAOYSA-N 270.306 5.876 5 30 CKBC Nc1ccc2c3cccc4cccc(c5cccc1c52)c43 6095015 IQEWYVIHLJJXKR-UHFFFAOYSA-N 267.331 5.319 5 30 CKBC O=[N+]([O-])c1ccc2c3c(cccc13)-c1cc3ccccc3cc1-2 6118814 SOJSECJEJPKNFV-UHFFFAOYSA-N 297.313 5.549 5 30 CKBC c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 1459399 DULAFGGSBLJMNV-UHFFFAOYSA-N 294.357 5.536 5 30 CKBC c1ccc2c(c1)ccc1c3csc4ccccc4c-3nc12 32271755 HZXMJZLBUZRINK-UHFFFAOYSA-N 285.371 5.708 5 30 CKBC C[C@@H]1Cc2cccc3cc4c(c5c(c6ccccc64)O5)c1c23 200482171 XHBFIAMZOFKIOC-LLVKDONJSA-N 282.342 5.912 5 30 CKBC Nc1c2ccccc2c2ccc3cccc4ccc1c2c43 2037018 CZURZERLMHKKGV-UHFFFAOYSA-N 267.331 5.319 5 30 CKBC c1ccc2cc3c(cc2c1)oc1c2ccccc2ccc31 2583667 BTFMGNUTUKSEES-UHFFFAOYSA-N 268.315 5.892 5 30 CKBC Cc1ccc(C)c(-c2c3ccccc3[n+](C)c3ccccc23)c1 44069427 PZMQDVRKZQISGY-UHFFFAOYSA-N 298.409 5.101 5 30 CKBC CC(=O)c1cc2c3ccccc3ccc2c2ccccc12 1040100 BBPSABLIKDZQNK-UHFFFAOYSA-N 270.331 5.349 5 30 CKBC OCc1c2ccccc2c2ccc3cccc4ccc1c2c43 2016256 FJQLVOHCPDYIFE-UHFFFAOYSA-N 282.342 5.230 5 30 CKBC CCc1c2ccccc2nc2c1ccc1ccccc12 5317225 FALZKLYLJBGJRR-UHFFFAOYSA-N 257.336 5.104 5 30 CKBC Cc1c(F)c2ccccc2c2ccc3ccccc3c12 95818205 QVIRRVBPWMIWKD-UHFFFAOYSA-N 260.311 5.594 5 30 CKBC c1cc2ccc3nc4cccc5ccc6nc(c1)c2c3c6c54 6094651 QJFHKSYOIDHBGD-UHFFFAOYSA-N 278.314 5.118 5 30 CKBC Cc1cccc2nc3c(ccc4ccccc43)c(C)c12 5782737 UGIFIIRRDSIAQG-UHFFFAOYSA-N 257.336 5.158 5 30 CKBC C1=Cc2c(c3ccccc3c3cc4ccccc4cc23)CC1 96333663 KGGXFWJOQMBRQR-UHFFFAOYSA-N 280.370 6.106 5 30 CKBC C=Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1 114353496 SRQDLBGXVVUKSU-UHFFFAOYSA-N 280.370 6.303 5 30 CKBC c1ccc2c(c1)cc1ccc3ccc4ccc5cc2c1c3c45 90755146 VBFJBGBONHVYNN-UHFFFAOYSA-N 276.338 6.328 5 30 CKBC c1ccc2c(c1)ccc1c2[nH]c2ccc3ncccc3c21 1847627 GOVPECSAQFXLOD-UHFFFAOYSA-N 268.319 5.023 5 30 CKBC COc1cccc2cc3c(ccc4ccccc43)c(C)c12 5765051 KLTNCIFNUYQMON-UHFFFAOYSA-N 272.347 5.463 5 30 CKBC