smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1Nc2ccccc2B(O)N1c1ccccc1 195033261 NWEVGXOPORMXMR-UHFFFAOYSA-N 238.055 1.426 70 1 BDIF Fc1ccc2c(c1)CCOB2c1ccccc1 195312718 IUJMYOIVZXJKRJ-UHFFFAOYSA-N 226.059 1.504 70 1 BDIF C[C@@]12CC=C3NC(=O)CC[C@@H]3[C@@H]1CCC2=O 217755986 CJZICAWJGHHGAR-VYUIOLGVSA-N 219.284 1.786 70 1 BDIF Fc1cccc(B2OCc3ccccc32)c1 195156319 OLZHSVNIEAYSLM-UHFFFAOYSA-N 212.032 1.462 70 1 BDIF O=S(=O)(F)/C=C/c1ccccc1O 1857583718 JDWXCRWYRSLADB-AATRIKPKSA-N 202.206 1.662 70 1 BDIF OB1OCc2ccc(Oc3cccc(O)c3)cc21 195440134 GQNOOLYZVDQBAR-UHFFFAOYSA-N 242.039 1.402 70 1 BDIF [N-]=[N+]=NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1 64633597 LCUOYPYFNHPVSH-UHFFFAOYSA-N 222.160 1.680 70 1 BDIF in-vitro O=C(On1nnc2ccccc21)c1ccoc1 1911573161 ZGTRCAADDMNQGO-UHFFFAOYSA-N 229.195 1.293 70 1 BDIF O=C(On1nnc2ccccc21)c1ccc[nH]1 1911573206 HDRGSXBHSFXBOV-UHFFFAOYSA-N 228.211 1.028 70 1 BDIF Fc1ccc([B-]2(c3ccccc3)NCCO2)cc1 170186654 HPCASAMDHMWXOH-UHFFFAOYSA-N 242.082 1.002 70 1 BDIF OB1OCc2ccc(OCC3CCCCC3)cc21 195380828 GLUBIFLETOCGRA-UHFFFAOYSA-N 246.115 1.863 70 1 BDIF Cc1ccc([B-]2(c3ccccc3)NCCO2)s1 170186635 NJBPTFHNJRAHEQ-UHFFFAOYSA-N 244.148 1.233 70 1 BDIF Fc1ccc(B2OCc3cc(F)ccc32)cc1 195165920 QYNOMSGBLWOQHI-UHFFFAOYSA-N 230.022 1.601 70 1 BDIF c1ccc([B-]2(c3ccccc3)NCCS2)cc1 170186686 GRZQFAKSIPVLRN-UHFFFAOYSA-N 240.160 1.579 70 1 BDIF N#Cc1ccc(/C=C/S(=O)(=O)F)cc1 1857572340 NZIBEYMWGHUSCT-AATRIKPKSA-N 211.217 1.828 70 1 BDIF O=S(=O)(F)/C=C/c1cccc(O)c1 1857551829 KVUOZJWYHCUOMD-SNAWJCMRSA-N 202.206 1.662 70 1 BDIF COc1ccc2[nH]cc(Cc3n[nH]c(=O)o3)c2c1 218661733 DGTHCJFNSOZKMO-UHFFFAOYSA-N 245.238 1.444 70 1 BDIF Cc1ccc(B2OCc3cc(F)ccc32)cc1 195165740 BCQNYGJHUBNAMG-UHFFFAOYSA-N 226.059 1.770 70 1 BDIF O=Cc1ccccc1/C=C/S(=O)(=O)F 1857601397 OWNMDUNALIWHAC-AATRIKPKSA-N 214.217 1.769 70 1 BDIF O=Cc1cccc(/C=C/S(=O)(=O)F)c1 1857605325 QMWRVUWJDCSNRU-SNAWJCMRSA-N 214.217 1.769 70 1 BDIF O=Cc1ccc(/C=C/S(=O)(=O)F)o1 1857553590 QYQZYHXECKGDLG-ONEGZZNKSA-N 204.178 1.362 70 1 BDIF O=Cc1cc2c(cc1[B-](F)(F)F)OCO2 195291924 IBDIGMDRCOTOIL-UHFFFAOYSA-N 216.931 1.282 70 3 BDIF COc1cccc(/C=C/S(=O)(=O)F)c1 1857587821 NTOSSKGGBHMZFJ-AATRIKPKSA-N 216.233 1.965 70 1 BDIF COc1ccc(/C=C/S(=O)(=O)F)cc1 1857608680 NYZZOHKXAZAIRU-VOTSOKGWSA-N 216.233 1.965 70 1 BDIF COc1nc(N2CCCCC2)nc(OC)c1O 218521283 AQQYBPDLTDRFGF-UHFFFAOYSA-N 239.275 1.190 70 1 BDIF COc1c2c(nc3c(OC)cccc13)OCO2 216804180 CFUCIRVWWMWUQN-UHFFFAOYSA-N 233.223 1.981 70 1 BDIF O=C(On1nnc2ccccc21)c1cc[nH]c1 1911576815 PNKVRKKJLPVSKP-UHFFFAOYSA-N 228.211 1.028 70 1 BDIF O=S(=O)(F)/C=C/c1ccc(O)cc1 1857585672 MALTULQOZLFGRX-AATRIKPKSA-N 202.206 1.662 70 1 BDIF COc1ccccc1/C=C/S(=O)(=O)F 1857564594 WPLSDBHRSYANSV-VOTSOKGWSA-N 216.233 1.965 70 1 BDIF OB1c2sccc2C=NN1Cc1ccccc1 202679360 HSTIRJHBTZBFIS-UHFFFAOYSA-N 242.112 1.285 70 1 BDIF Cc1ccc([B-]2(c3ccccc3)NCCO2)cc1 170186646 GSUDFYWFUSWPHD-UHFFFAOYSA-N 238.119 1.171 70 1 BDIF Cc1cccc(B2OCc3cc(F)ccc32)c1 195196918 SORQWILTNCTTHR-UHFFFAOYSA-N 226.059 1.770 70 1 BDIF Cc1cscc1B1OCc2cc(F)ccc21 195191613 QOTDKDXOHZXZSE-UHFFFAOYSA-N 232.088 1.832 70 1 BDIF O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)F)c1 1857593262 QRSBFWXZHPFVNY-SNAWJCMRSA-N 231.204 1.865 70 1 BDIF Cc1ccccc1[B-]1(c2ccccc2)NCCO1 170186651 QWWZOEGRRGZFNF-UHFFFAOYSA-N 238.119 1.171 70 1 BDIF O=Cc1ccc(/C=C/S(=O)(=O)F)cc1 1857610751 OGGFNEFYVXZBQY-AATRIKPKSA-N 214.217 1.769 70 1 BDIF OB1OCc2cc(Oc3ccc(F)cc3)ccc21 195093253 SIKNVGUOEOIBEX-UHFFFAOYSA-N 244.030 1.836 70 1 BDIF O=S(=O)(F)/C=C/c1cc(O)cc(O)c1 1857573757 PUKOBJFLSUJOHP-OWOJBTEDSA-N 218.205 1.368 70 1 BDIF C[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@@H]1F 218540457 XUCLIDDQVSTUHA-WDEREUQCSA-N 241.241 1.306 70 1 BDIF CCCCN1B(O)c2ccccc2NC1=O 195382253 VLYLGEOXSXGQFV-UHFFFAOYSA-N 218.065 1.022 70 1 BDIF COC(=S)c1cccc(C(=O)SC)n1 217735657 OORMIHRPTHHZJT-UHFFFAOYSA-N 227.310 1.907 70 1 BDIF OB1OCc2ccc(-n3ccc4ccccc43)cc21 197428028 XVPXZCXOWJOLDC-UHFFFAOYSA-N 249.078 1.848 70 1 BDIF Fc1ccc(B2OCc3ccccc32)cc1 195183990 BFLMAEOEXPXWGZ-UHFFFAOYSA-N 212.032 1.462 70 1 BDIF COc1cc(/C=C/S(=O)(=O)F)cc(OC)c1 1857569195 SBGZIXQUJMWZGL-ONEGZZNKSA-N 246.259 1.974 70 1 BDIF Fc1cccc(B2OCc3cc(F)ccc32)c1 195188211 RRPNRSBLHVMWGM-UHFFFAOYSA-N 230.022 1.601 70 1 BDIF c1ccc(B2OCCc3ccccc32)cc1 195191419 VHXQOTONQHOYAZ-UHFFFAOYSA-N 208.069 1.365 70 1 BDIF O=C(O)c1ccc(/C=C/S(=O)(=O)F)cc1 1857587904 RWXDEOSKIMOFDZ-AATRIKPKSA-N 230.216 1.655 70 1 BDIF O=C(On1nnc2ccccc21)c1ccsc1 1911584340 HUOFGVVBIPSSCI-UHFFFAOYSA-N 245.263 1.762 70 1 BDIF