smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=Cc1cc2ccccc2c2ccccc12 1078794 KTPLMACSFXCPHL-UHFFFAOYSA-N 204.272 4.636 5 40 BJBB in-vitro c1ccc2c(c1)cc(N1CCCC1)c1ccccc12 1019531 BJKJQECURDMJAG-UHFFFAOYSA-N 247.341 4.593 5 40 BJBB c1ccc2c(c1)sc1c3cnccc3ccc21 13284391 DLIRCADEYLIGEJ-UHFFFAOYSA-N 235.311 4.603 5 40 BJBB Cc1ccc2c(ccc3c(C)c(C)ccc32)c1 2558894 YAJODSBSLFHRPN-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB c1ccc2c(c1)ccc1ccc3scnc3c12 991445 YASDDKMNKPXQKA-UHFFFAOYSA-N 235.311 4.603 5 40 BJBB c1ccc2c(c1)sc1cc3ccncc3cc12 1715014 IRZQXMAQSQQBSJ-UHFFFAOYSA-N 235.311 4.603 5 40 BJBB Cc1c2cnccc2c(C)c2c1oc1ccccc12 4824761 SEKXDDMDWFIHJO-UHFFFAOYSA-N 247.297 4.751 5 40 BJBB c1ccc2c(c1)sc1ccc3[nH]ccc3c12 500861 LTKDHUGAZSOPSN-UHFFFAOYSA-N 223.300 4.536 5 40 BJBB Cc1cccc2c(Cl)c3cccc(C)c3nc12 5743149 GQDRENUGZUYWHK-UHFFFAOYSA-N 241.721 4.658 5 40 BJBB c1ccc2c(c1)[nH]c1c3ccccc3[s+]cc21 5105345 YKKZWATWUFFFQE-UHFFFAOYSA-N 236.319 4.817 5 40 BJBB CC1=Cc2c(c3ccccc3c3ccccc23)C1 59313540 YODBCXSJSTXEIB-UHFFFAOYSA-N 230.310 4.952 5 40 BJBB in-vitro CCCc1nc2c(ccc3ccccc32)cc1CC 37866204 TZADNQRCIVSRSJ-UHFFFAOYSA-N 249.357 4.903 5 40 BJBB biogenic Sc1c2ccccc2c(S)c2ccccc12 384011 QHWTVIYSEHVEKU-UHFFFAOYSA-N 242.368 4.570 5 40 BJBB Cc1ccc2c(ccc3cccc(C)c32)c1C 83326965 YIKVOVLEPLBRND-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB CCc1c2ccccc2cc2ccccc12 1634268 ZFBBPVJBVIJQCE-UHFFFAOYSA-N 206.288 4.555 5 40 BJBB Clc1ccc2nc3ccccc3c(Cl)c2c1 39203621 AKJOYVDLIRSMCB-UHFFFAOYSA-N 248.112 4.695 5 40 BJBB Clc1ccc2nc(Cl)c3ccccc3c2c1 1722491 BTISIQJTOTUWFG-UHFFFAOYSA-N 248.112 4.695 5 40 BJBB Cc1cc(C)c2cc3ccccc3cc2c1 2558809 YPGZWANKCCQIBY-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Oc1cccc2ccc3c4ccccc4ccc3c12 2032122 CZCGRCFUEPALNV-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB biogenic,in-vitro Nc1ccc2c(ccc3c4ccccc4ccc23)c1 1653219 KSDIHKMNSYWRFB-UHFFFAOYSA-N 243.309 4.728 5 40 BJBB in-vitro Clc1ccc2c(ccc3ccccc32)c1 2014696 HJNAELFLZXCHQK-UHFFFAOYSA-N 212.679 4.646 5 40 BJBB in-vitro Cc1ccc2c(ccc3ccc(C)cc32)c1 2558890 AJKWYSBGCXYEDN-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB in-vitro c1ccc2cc3c(ccc4ncccc43)cc2c1 1593355 AWIZFKXFPHTRHN-UHFFFAOYSA-N 229.282 4.541 5 40 BJBB C[C@@H](O)c1ccc2ccc3cccc4ccc1c2c34 2143354 LFCWFVPSUMBNQM-LLVKDONJSA-N 246.309 4.637 5 40 BJBB in-vitro c1ccc2c(c1)cnc1c3ccccc3ccc21 1593776 XPDJLGHACUMTKU-UHFFFAOYSA-N 229.282 4.541 5 40 BJBB O=C1CCCc2cc3c(ccc4ccccc43)cc21 1641715 XIWBRGAUYFQUEQ-UHFFFAOYSA-N 246.309 4.512 5 40 BJBB Cc1ccc2cc3ccccc3cc2c1C 2011665 PLPFBVXTEJUIIT-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB O=C(c1cc2ccccc2c2ccccc12)C1CC1 575359132 VANZBKLOMAQLQV-UHFFFAOYSA-N 246.309 4.586 5 40 BJBB Cc1ccc2[nH]c3c4ccccc4ccc3c2c1 2539108 ZABDXPYMQDDAFD-UHFFFAOYSA-N 231.298 4.783 5 40 BJBB in-vitro Cc1ccc2ccc3cccc(C)c3c2c1 83326990 HGDFCVITIILLDC-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Cc1ccc2c(C)cc3ccccc3c2c1 2558893 AFMJHHLNGATZLL-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Cc1ccc2c(c1)c(C)cc1ccccc12 1841188 ZHPOCIJQBBUJJG-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB FC(F)c1cc2ccccc2c2ccccc12 77012044 MHDIZQVBSLSBJO-UHFFFAOYSA-N 228.241 4.931 5 40 BJBB Cc1c2ccccc2nc2ccc3ccccc3c12 4117021 IIPYOAZDUATCMJ-UHFFFAOYSA-N 243.309 4.850 5 40 BJBB Oc1ccc2c(ccc3c4ccccc4ccc23)c1 1845050 RSBSTIBFPNNSTH-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB biogenic,in-vitro CCCc1cc2ccccc2c2ccccc12 1578126 PIWHTUVAMGYSIC-UHFFFAOYSA-N 220.315 4.946 5 40 BJBB CC(C)C(=O)c1c2ccccc2cc2ccccc12 206827578 QBFSEDQTTFTBPP-UHFFFAOYSA-N 248.325 4.832 5 40 BJBB Cc1c(C)c2ccccc2c2ccccc12 1845994 JUEORGSHIXFSSI-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB c1cc2ccc3ccc([C@@H]4CO4)c4ccc(c1)c2c34 1565417 SWMBSMJCJWZRNR-INIZCTEOSA-N 244.293 4.655 5 40 BJBB Cc1ccc2ccc3ccccc3c2c1C 2558888 MVKMRUGPOSSXNO-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Cc1cccc2[nH]c3c4ccccc4ccc3c12 242522144 IIPGCEXITIWWSN-UHFFFAOYSA-N 231.298 4.783 5 40 BJBB C1=Cc2ccc(cc2)C=Cc2ccc1cc2 3136908 YLCDUOJDMCMBJY-UHFFFAOYSA-N 204.272 4.341 5 40 BJBB biogenic Cc1cc2cc3ccccc3cc2cc1C 1510108 OGVRJXPGSVLDRD-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB biogenic,in-vitro c1ccc2c(c1)ccc1c3ccncc3ccc21 1707112 ACIUFBMENRNYHI-UHFFFAOYSA-N 229.282 4.541 5 40 BJBB Oc1ccc2ccc3c4ccccc4ccc3c2c1 2032123 PULKTNQKGZNFNB-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB biogenic,in-vitro Cc1cc2c(C)cccc2c2ccccc12 2011666 UGZLIZPBSLIKKG-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Nc1ccc2c3ccccc3c3ccccc3c2c1 5604904 BUGSVQIIKLXYBM-UHFFFAOYSA-N 243.309 4.728 5 40 BJBB Cc1ccc2c(c1)cc(C)c1ccccc12 2558891 UBHFDMXPUHEOGF-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Cc1ccc2c(c1)[nH]c1ccc3ccccc3c12 2539106 OCNMJXBWHHIIGW-UHFFFAOYSA-N 231.298 4.783 5 40 BJBB Cc1cc(C)c2c(ccc3ccccc32)c1 2558889 MOSJDDFSMXUNCW-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Cc1cc2cccc3ccc4cccc1c4c32 2012367 IXAFAYIIDHDJHN-UHFFFAOYSA-N 216.283 4.892 5 40 BJBB biogenic C1=CC2=CC=C3C=CC=CC4=C3CC2=C(C=C1)C=C4 68568443 WGZMIYGUZYJANA-UHFFFAOYSA-N 242.321 4.658 5 40 BJBB CCCC(=O)c1c2ccccc2cc2ccccc12 575242763 KQNMTRDJCSWIBI-UHFFFAOYSA-N 248.325 4.976 5 40 BJBB Cc1ccc2ccc3c(C)cccc3c2c1 2558887 YQMHHSZADKJARE-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB in-vitro Cc1cc2ccc3cccc4ccc(c1)c2c34 2026712 VIRFPLJXRDHVEI-UHFFFAOYSA-N 216.283 4.892 5 40 BJBB biogenic c1nc2c(ccc3c2ccc2ccsc23)s1 730779 FPUOPIVAUGRVMX-UHFFFAOYSA-N 241.340 4.664 5 40 BJBB Cc1cccc2c1ccc1c(C)cccc12 2040374 LPHQUKCANLSJRU-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB biogenic Oc1ccc2c(ccc3cc4ccccc4cc32)c1 6118922 MRRWKFVZIOCJBS-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB biogenic,in-vitro C=Cc1ccc2cc3ccccc3cc2c1 2580648 JYBJXKVJBAHQNF-UHFFFAOYSA-N 204.272 4.636 5 40 BJBB in-vitro c1ccc2oc3cc4ccccc4c-3cc2c1 1041127 HYVCFGOTQRVWPN-UHFFFAOYSA-N 218.255 4.691 5 40 BJBB COc1ccc2oc3cc4ccccc4c-3cc2c1 96306358 HNAAUYKZFHSJOJ-UHFFFAOYSA-N 248.281 4.699 5 40 BJBB O=Cc1c2oc3ccccc3cc-2c2ccccc12 162407 IZRZXVDMBPQFJV-UHFFFAOYSA-N 246.265 4.503 5 40 BJBB CC(C)C(=O)c1cc2ccccc2c2ccccc12 39020944 FNYQZYPPDBWBGS-UHFFFAOYSA-N 248.325 4.832 5 40 BJBB c1ccc2c(c1)c1cccc3c4ccccc4n2c13 5590209 SZLNOBJKCVERBJ-UHFFFAOYSA-N 241.293 4.837 5 40 BJBB in-vitro FC(F)c1c2ccccc2cc2ccccc12 1857793752 FNBYWDMLAAYIOK-UHFFFAOYSA-N 228.241 4.931 5 40 BJBB Cc1cc2ccccc2c2c(C)cccc12 95720791 GNTFYOZHQKNINL-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Sc1ccc2ccc3cccc4ccc1c2c34 79132111 ZLJXXSDJRKUBQX-UHFFFAOYSA-N 234.323 4.873 5 40 BJBB Oc1c2ccccc2cc2c1ccc1ccccc12 1722238 OUYRHARBBPTNLB-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB Cc1cccc2ccc3cccc(C)c3c12 1600707 GWWHAAHVHHLOQW-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB biogenic Cc1cc2cccc(C)c2c2ccccc12 83317181 INEVTIBHCBCQAP-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Oc1ccc2c3ccccc3c3ccccc3c2c1 33506501 ISSUAOIVROKZGI-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB Clc1ccc2ccc3ccccc3c2c1 66349382 BVFJTESUEYBUOL-UHFFFAOYSA-N 212.679 4.646 5 40 BJBB Cc1ccc2c(ccc3cc(C)ccc32)c1 1600000 BKPXLOGIVVCOHT-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Fc1ccc2c(c1)[nH]c1c3ccccc3ccc21 242390277 AHZOLAGGBRCZLC-UHFFFAOYSA-N 235.261 4.613 5 40 BJBB in-vitro Cc1ccc2c(ccc3c(C)cccc32)c1C 1597572 WWSRSGUHNCVWLP-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB Cc1cc(C)c2cc3ccccc3cc2c1C 2558811 KOSVJVKOCMOLKU-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB Cc1ccc2cc(C)c3ccccc3c2c1 2558892 MXXOWAVGWFQJHQ-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Cc1ccc2c(ccc3c(C)cccc32)c1 1846641 NZCMUISOTIPJAM-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB in-vitro Cc1ccc2ccc3c(C)c(C)ccc3c2c1 2558895 MYWOJODOMFBVCB-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB c1ccc2c(c1)c1ccccc1c1scnc21 101841895 WTOHUVMCHOJPDV-UHFFFAOYSA-N 235.311 4.603 5 40 BJBB CCc1ccc2ccc3ccccc3c2c1 2558898 DMORSDDZFWLSNI-UHFFFAOYSA-N 206.288 4.555 5 40 BJBB c1cc2ccc3ccc([C@H]4CO4)c4ccc(c1)c2c34 5432470 SWMBSMJCJWZRNR-MRXNPFEDSA-N 244.293 4.655 5 40 BJBB O=C(c1c2ccccc2cc2ccccc12)C1CC1 83230229 AMBRIBNLXFUZIS-UHFFFAOYSA-N 246.309 4.586 5 40 BJBB Oc1cccc2c1ccc1c3ccccc3ccc21 2032126 ISHBWEUQYFEVES-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB biogenic,in-vitro C1=Cc2c(c3ccccc3c3ccccc23)C1 72099233 YQDSWSPIWVQKBC-UHFFFAOYSA-N 216.283 4.562 5 40 BJBB in-vitro c1ccc2c(c1)oc1cccc3cccc2c31 1570216 QKOSFCWXOIAFTO-UHFFFAOYSA-N 218.255 4.739 5 40 BJBB biogenic CCC(=O)c1c2ccccc2cc2ccccc12 196866798 MBEOWRZFVLGCAH-UHFFFAOYSA-N 234.298 4.586 5 40 BJBB c1ccc2c(c1)[nH]c1c3ccccc3sc21 1609078 FPQLXWGSGNEDCF-UHFFFAOYSA-N 223.300 4.536 5 40 BJBB Cc1cc(C)c2ccc3ccccc3c2c1 2558886 UJUUQKOWULNFNG-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Cc1cccc2c1ccc1cccc(C)c12 95868357 IEIXYWLBBKHPSQ-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Oc1cc2c3ccccc3ccc2c2ccccc12 2008037 VXFDOYXVHRYCGS-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB biogenic,in-vitro Nc1ccc2c(ccc3ccc4ccccc4c32)c1 1632850 LCFRRGUSWQKBIE-UHFFFAOYSA-N 243.309 4.728 5 40 BJBB c1ccc2c(C3CC3)c3ccccc3cc2c1 196129562 YRPJEFPAWJPKAX-UHFFFAOYSA-N 218.299 4.870 5 40 BJBB Cc1ccc2ccc3ccc(C)c4c3c2c1C4 1722239 QMCFBPGHKCYZQU-UHFFFAOYSA-N 218.299 4.514 5 40 BJBB Cc1ccc2[nH]c3ccc4ccccc4c3c2c1 2383019 OIQBTHLPYKZRDF-UHFFFAOYSA-N 231.298 4.783 5 40 BJBB Cc1cc(C)c2ccc3ccccc3c2c1C 2572493 GGQWQWFKALGQDT-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB Cc1c2cnccc2cc2c1sc1ccccc12 13284365 WCHKFCJHZPOZPD-UHFFFAOYSA-N 249.338 4.911 5 40 BJBB Cc1c2ccncc2c(C)c2c1oc1ccccc12 4824511 GVAVVQSGNGBMMH-UHFFFAOYSA-N 247.297 4.751 5 40 BJBB C1=Cc2cc3ccc4ccccc4c3cc2C1 584577832 XLJZISQMSYERFO-UHFFFAOYSA-N 216.283 4.562 5 40 BJBB Cc1cccc2c1[nH]c1ccc3ccccc3c12 2539110 KKCRHTVNQUSVDW-UHFFFAOYSA-N 231.298 4.783 5 40 BJBB CCC(=O)c1ccc2ccc3ccccc3c2c1 1577150 QYURRELUAHBKOK-UHFFFAOYSA-N 234.298 4.586 5 40 BJBB Oc1ccc2ccc3ccc4ccccc4c3c2c1 1632847 WCFYKAAKPJSBFZ-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB biogenic,in-vitro C[C@H](O)c1ccc2ccc3cccc4ccc1c2c34 2143353 LFCWFVPSUMBNQM-NSHDSACASA-N 246.309 4.637 5 40 BJBB in-vitro COc1ccc2cc(Cl)c3ccccc3c2c1 1578657 APDRHXDFBFBVDO-UHFFFAOYSA-N 242.705 4.655 5 40 BJBB c1ccc2c(c1)ccc1cc3ccncc3cc12 1705080 JSAVBXYDHOPXFN-UHFFFAOYSA-N 229.282 4.541 5 40 BJBB Cc1nc2c3ccccc3ccc2c2ccccc12 4122646 DQUYYMNEBDITSE-UHFFFAOYSA-N 243.309 4.850 5 40 BJBB CCc1c2ccccc2nc2ccc(Cl)cc12 4661578 ONYBEJCDWHAYIG-UHFFFAOYSA-N 241.721 4.604 5 40 BJBB Cc1ccc(C)c2nc3c(C)ccc(C)c3cc12 4743531 CGKIOPCXNHRFEZ-UHFFFAOYSA-N 235.330 4.622 5 40 BJBB Cc1cccc2cc3c(C)cccc3cc12 2558810 RQXGHBYRZRBUQC-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB Oc1cc2ccccc2c2c1ccc1ccccc12 5064429 RLEHRLAUARITMK-UHFFFAOYSA-N 244.293 4.852 5 40 BJBB CC(C)c1c2ccccc2nc2ccccc12 34303029 HDLFSWMFFDMLRQ-UHFFFAOYSA-N 221.303 4.511 5 40 BJBB c1ccc2c(c1)ccc1c3ccccc3ncc21 1565493 MILBWDCEFBJDDS-UHFFFAOYSA-N 229.282 4.541 5 40 BJBB Cc1cc2cc3ccccc3cc2c(C)c1C 2583662 DSJRHOQVDNQXEX-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB Fc1ccc2ccc3cccc4ccc1c2c34 2539118 IJGKLOPKLNXDDS-UHFFFAOYSA-N 220.246 4.723 5 40 BJBB Cc1ccc2c(ccc3ccccc32)c1C 2558885 ASWRLTWCQYWZFL-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB c1ccc2cc3cc(C4CC4)ccc3cc2c1 231226040 USBQDLPRTRCSNG-UHFFFAOYSA-N 218.299 4.870 5 40 BJBB Cc1ccc2c(c1)cc(C)c1ccc(C)cc12 2572494 DRLHNWKDLXYPDR-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB Cc1ccc2c(cc(C)c3ccccc32)c1C 2558896 LMCDBQYZBIMHMM-UHFFFAOYSA-N 220.315 4.918 5 40 BJBB c1ccc2c(c1)ccc1ccc3ncsc3c12 4656123 DNOWRMPZHVXODS-UHFFFAOYSA-N 235.311 4.603 5 40 BJBB CCC(=O)c1cc2ccccc2c2ccccc12 1758815 SWZSRWSAYAXIBW-UHFFFAOYSA-N 234.298 4.586 5 40 BJBB Cc1ccc(C)c2c1ccc1ccccc12 1849773 DWMAJXVIIUYYOH-UHFFFAOYSA-N 206.288 4.610 5 40 BJBB in-vitro C=Cc1cccc2c1ccc1ccccc12 1000295 UGMRKNAZEKUAQS-UHFFFAOYSA-N 204.272 4.636 5 40 BJBB Nc1cc2ccccc2c2c1ccc1ccccc12 1632852 PBPXAXKVIYCGAW-UHFFFAOYSA-N 243.309 4.728 5 40 BJBB