smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H]1CCc2ccc(C(F)(F)F)cc2N1 217606111 MNTYVFMTCAXZPD-ZETCQYMHSA-N 215.218 3.452 70 40 BGIB C[C@H](CCl)C[Si](C)(Cl)Cl 195771788 JEISLJAYCUUJDU-RXMQYKEDSA-N 205.588 3.411 70 40 BGIB CC(C)(C)[Si](C)(C)C#C[B-](F)(F)F 1776011410 NQEYJZVPSMGNJS-UHFFFAOYSA-N 207.100 3.424 70 40 BGIB Cc1ccccc1-c1noc(-c2ccco2)n1 216781354 YTJNMODJYNQOCL-UHFFFAOYSA-N 226.235 3.305 70 40 BGIB C[C@@H](CCl)C[Si](C)(Cl)Cl 195771790 JEISLJAYCUUJDU-YFKPBYRVSA-N 205.588 3.411 70 40 BGIB C=C(CBr)c1ccc(OC)cc1 33834556 WALHALINXCYLOF-UHFFFAOYSA-N 227.101 3.103 70 40 BGIB CSCCC(=O)c1ccccc1OC(C)C 161494411 ZPEBNVLXXUMYEH-UHFFFAOYSA-N 238.352 3.410 70 40 BGIB Cc1ccc(C(=O)CCn2cnc(C)c2C)cc1 159664280 OPPNPALRYIMTNR-UHFFFAOYSA-N 242.322 3.081 70 40 BGIB CC(C)c1ccc(C2=NN=C(O)[C@H]3C[C@H]23)cc1 217829384 QKQULPWYGATHHM-RYUDHWBXSA-N 228.295 3.120 70 40 BGIB C[C@H](C#N)CC[Si](Cl)(Cl)Cl 217453913 IXQSAPPTZCILEB-YFKPBYRVSA-N 216.571 3.191 70 40 BGIB Cl[Si](Cl)(Cl)CCBr 197655092 BIRKEHBNMHSEHT-UHFFFAOYSA-N 242.403 3.037 70 40 BGIB Clc1ncnc(NC2CC2)c1-c1ccccc1 217688288 XEMMFHNBNDJEJH-UHFFFAOYSA-N 245.713 3.371 70 40 BGIB Fc1cccc(-n2ccc([C@@H]3OCCS3)c2)c1 216703772 OYLARSWWIJKCKJ-CYBMUJFWSA-N 249.310 3.378 70 40 BGIB CC(C)Cc1ccc(C2=NN=C(O)[C@@H]3C[C@@H]23)cc1 217830201 SIBNVZHYHKSHDB-CHWSQXEVSA-N 242.322 3.195 70 40 BGIB Cc1ccc(-c2ncc(-c3cccnc3)[nH]2)cc1 216628026 BSKFNXLQUQGWQA-UHFFFAOYSA-N 235.290 3.447 70 40 BGIB Cc1cccc(Cn2ccc(-c3ccco3)n2)c1 216690409 BWPQKUFEZXVKPE-UHFFFAOYSA-N 238.290 3.500 70 40 BGIB Fc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 216703823 OYLARSWWIJKCKJ-ZDUSSCGKSA-N 249.310 3.378 70 40 BGIB CC(C)(C)N=C=N[N+](C)(C)Cc1ccccc1 17020312 MSABSAUMTWUKGK-UHFFFAOYSA-N 232.351 3.150 70 40 BGIB FC1(F)[C@@H](Cl)[C@H](Cl)C(F)(F)C1(F)F 59258250 JOHBOPZZWOWUHM-LWMBPPNESA-N 246.965 3.121 70 40 BGIB O=C(CCC1CCCC1)N1[C@H]2C=CC[C@H]1CC2 218745820 CJUTVOZFJDULSL-KBPBESRZSA-N 233.355 3.276 70 40 BGIB C#CCCCCCCI 141874911 VXWVPOUMFOAVML-UHFFFAOYSA-N 236.096 3.005 70 40 BGIB CC[N+](C)(CC)CCC[C@H](C)N=C=NC(C)C 32628110 VWGSTPHSNHXKFU-AWEZNQCLSA-N 240.415 3.224 70 40 BGIB Cl[SiH2]C(c1ccccc1)c1ccccc1 199669720 FHCIILYMWWRNIZ-UHFFFAOYSA-N 232.786 3.099 70 40 BGIB [N-]=[N+]=N[SiH2]C(c1ccccc1)c1ccccc1 205000258 QTBUYFOMOYNJIN-UHFFFAOYSA-N 239.354 3.170 70 40 BGIB C1=Cc2cscc2C=CB1c1ccccc1 195801430 LIPRKOHHCYGHFO-UHFFFAOYSA-N 222.121 3.269 70 40 BGIB O=S(=O)(F)c1ccccc1-c1ccccc1 60096989 JKTYIIAAAZPIFQ-UHFFFAOYSA-N 236.267 3.012 70 40 BGIB CC[N+](C)(CC)CCC[C@@H](C)N=C=NC(C)C 32628107 VWGSTPHSNHXKFU-CQSZACIVSA-N 240.415 3.224 70 40 BGIB COC(=O)c1scc(-c2cccc(C)c2)c1N 218442272 GLDUZOWLEKFSRZ-UHFFFAOYSA-N 247.319 3.092 70 40 BGIB COC(=O)c1scc(-c2ccccc2C)c1N 218442169 IOJUKCRRKDNUBL-UHFFFAOYSA-N 247.319 3.092 70 40 BGIB C=C(C)C(=O)OCCC[Si](C)(Cl)Cl 195767149 QXKMQBOTKLTKOE-UHFFFAOYSA-N 241.190 3.045 70 40 BGIB C[C@H](F)COc1cccc(Br)c1 216751638 MCSDDTYAUBYTBS-ZETCQYMHSA-N 233.080 3.186 70 40 BGIB C[C@@H](F)COc1cccc(Br)c1 216751677 MCSDDTYAUBYTBS-SSDOTTSWSA-N 233.080 3.186 70 40 BGIB CCc1cccc(C(=O)CCSC)c1 161503036 IRFRJEJMYVKFGF-UHFFFAOYSA-N 208.326 3.185 70 40 BGIB Cc1c(S(=O)(=O)Cl)sc2ccccc12 78062239 ZYWPTEYCYRLUSL-UHFFFAOYSA-N 246.740 3.137 70 40 BGIB Cc1ccc(-c2cnc(-c3coc(C)n3)[nH]2)cc1 216627220 ZPZZWKAVKCTDSI-UHFFFAOYSA-N 239.278 3.349 70 40 BGIB CSc1nc(C(C)=O)cc2c1CCCCC2 218260072 CMOJXTYVKOMUBK-UHFFFAOYSA-N 235.352 3.275 70 40 BGIB Cc1ccc(-c2cnc(-c3ccncc3)[nH]2)cc1 216624830 YSXWKEZCKKWFCR-UHFFFAOYSA-N 235.290 3.447 70 40 BGIB CCc1ccccc1-n1ccc(C2OCCO2)c1 216701119 XGTAOOHKHIKWKN-UHFFFAOYSA-N 243.306 3.085 70 40 BGIB CC(C)c1ccc(C2=NN=C(O)[C@@H]3C[C@@H]23)cc1 217829165 QKQULPWYGATHHM-VXGBXAGGSA-N 228.295 3.120 70 40 BGIB c1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 216701515 GEZOGDDWLSEJQC-ZDUSSCGKSA-N 231.320 3.239 70 40 BGIB Fc1ccccc1-n1ccc([C@@H]2OCCS2)c1 216702212 VFQJNGIXLCKOIV-CYBMUJFWSA-N 249.310 3.378 70 40 BGIB Cc1ccccc1Cn1ccc(-c2ccncc2)n1 216694427 PBPDMJZMVANRCJ-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB CNC(=S)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2 217755971 FCZMLOGQUVAEKU-CDJYRKNRSA-N 243.803 3.111 70 40 BGIB Cl[Si](Cl)(Cl)CCc1ccncc1 195766927 NVJJTRUXKICBGN-UHFFFAOYSA-N 240.593 3.279 70 40 BGIB CC(C)(O)c1cccc(Cl)c1Br 217991384 KQYMCJFIVKJBDN-UHFFFAOYSA-N 249.535 3.330 70 40 BGIB O=C(c1ccccc1Cl)N1[C@H]2C=CC[C@H]1CC2 218726076 HUSGGGUSCWFBHO-QWRGUYRKSA-N 247.725 3.273 70 40 BGIB Cc1ccc(Cn2ccc(-c3cccnc3)n2)cc1 216693457 ARXMMOMRNFFSOB-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB CCN1CCCCC[C@@H]1CC(=O)c1ccco1 217462389 WNOYQFSDATVPML-GFCCVEGCSA-N 235.327 3.117 70 40 BGIB Cl[SiH2]C=C(c1ccccc1)c1ccccc1 204946444 UINIMPYKZATLIK-UHFFFAOYSA-N 244.797 3.398 70 40 BGIB Cc1cc(C(C)C)cc(C)c1S(=O)(=O)Cl 104082340 DOWVXIUMXWOPSG-UHFFFAOYSA-N 246.759 3.354 70 40 BGIB FC(F)(F)c1cccc2nc(CCl)cn12 113426260 MWVONNVIUSTTFO-UHFFFAOYSA-N 234.608 3.092 70 40 BGIB CCCc1ccc(CC)cc1S(=O)(=O)Cl 104083212 VGNLAOAWZILWDI-UHFFFAOYSA-N 246.759 3.129 70 40 BGIB Fc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 216702379 PPOJCROCMIWKCY-ZDUSSCGKSA-N 249.310 3.378 70 40 BGIB N#CCCC[Si](Cl)(Cl)c1ccccc1 195763187 NNDVJVQRHQFKNA-UHFFFAOYSA-N 244.197 3.117 70 40 BGIB C[C@@H](C#N)CC[Si](Cl)(Cl)Cl 217453981 IXQSAPPTZCILEB-RXMQYKEDSA-N 216.571 3.191 70 40 BGIB CCN1CCCCC[C@H]1CC(=O)c1ccco1 217462453 WNOYQFSDATVPML-LBPRGKRZSA-N 235.327 3.117 70 40 BGIB C/C=C/C(=O)N1CCCC[C@H](c2ccccc2)C1 217287322 CJJUTUGXZBFPBI-FTPZRKARSA-N 243.350 3.359 70 40 BGIB Fc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 216702333 PPOJCROCMIWKCY-CYBMUJFWSA-N 249.310 3.378 70 40 BGIB Fc1ccc(Cn2ccc(-c3ccco3)n2)cc1 216690750 FIBCYBXMYMCBBD-UHFFFAOYSA-N 242.253 3.331 70 40 BGIB FC1(F)[C@H](Cl)[C@H](Cl)C(F)(F)C1(F)F 59258248 JOHBOPZZWOWUHM-XIXRPRMCSA-N 246.965 3.121 70 40 BGIB Cl[Si](Cl)(Cl)Cc1ccccc1 195763092 GONOPSZTUGRENK-UHFFFAOYSA-N 225.578 3.424 70 40 BGIB CCCCCOc1ccc(C(C)=O)c(O)c1 217907370 YCYASFBGKKLZFX-UHFFFAOYSA-N 222.284 3.164 70 40 BGIB Cc1ccccc1Cn1ccc(-c2ccco2)n1 216690342 OGBRVAUDVRWWHI-UHFFFAOYSA-N 238.290 3.500 70 40 BGIB COc1cc(C)c(C(=O)C(F)(F)Cl)cc1C 159783955 LPSUXIDLVLJNBD-UHFFFAOYSA-N 248.656 3.326 70 40 BGIB Cc1ccc(Cn2ccc(-c3ccccn3)n2)cc1 216692527 WRBORJIJQVKDMX-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB Cc1ccc(C(=O)N2[C@H]3C=CC[C@H]2CC3)cc1C 218737088 ZODXQUJOOYMSPS-GJZGRUSLSA-N 241.334 3.237 70 40 BGIB C=C(CN(C)C1CCCCC1)[B-](F)(F)F 200975820 QCRMDBZTQQTTSP-UHFFFAOYSA-N 220.067 3.194 70 40 BGIB Cc1nc(-c2ncc(-c3ccccc3F)[nH]2)co1 216627417 PBYYXZMCHKRFGG-UHFFFAOYSA-N 243.241 3.179 70 40 BGIB CC(C)c1ccc(C2=NN=C(O)[C@@H]3C[C@H]23)cc1 217829318 QKQULPWYGATHHM-NWDGAFQWSA-N 228.295 3.120 70 40 BGIB F[B-](F)(F)Nc1ccc(N[B-](F)(F)F)cc1 195782502 QVVWELGDMNGJQU-UHFFFAOYSA-N 241.740 3.199 70 40 BGIB O=S(=O)(F)c1ccc(C2CCCCC2)cc1 105421675 VZWOIUYFDWRECR-UHFFFAOYSA-N 242.315 3.393 70 40 BGIB c1ccc(B2Nc3cccc4cccc(c34)N2)cc1 225242387 XTWVTOCUUKJRLQ-UHFFFAOYSA-N 244.106 3.073 70 40 BGIB in-vitro CCOC(=O)N1CCCC[C@H](c2ccccc2)C1 217287689 PDLPCCHOPWNZHO-AWEZNQCLSA-N 247.338 3.413 70 40 BGIB Cl[Si](Cl)(Cl)CCc1ccccn1 195766926 GNXIZLXABHCZPO-UHFFFAOYSA-N 240.593 3.279 70 40 BGIB CC(C)Cc1ccc(C2=NN=C(O)[C@@H]3C[C@H]23)cc1 217830351 SIBNVZHYHKSHDB-QWHCGFSZSA-N 242.322 3.195 70 40 BGIB Cc1ccccc1Cn1ccc(-c2ccccn2)n1 216692393 CGIHQNFBXRALNP-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB CC(C)c1ccc(C2=NN=C(O)[C@H]3C[C@@H]23)cc1 217829243 QKQULPWYGATHHM-NEPJUHHUSA-N 228.295 3.120 70 40 BGIB Cc1cccc(Cn2ccc(-c3ccccn3)n2)c1 216692456 WRDMMNPFEHTEHY-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)F 105423299 IGDDKXDIECBELX-UHFFFAOYSA-N 244.331 3.259 70 40 BGIB CC(C)Cc1ccc(C2=NN=C(O)[C@H]3C[C@H]23)cc1 217830423 SIBNVZHYHKSHDB-STQMWFEESA-N 242.322 3.195 70 40 BGIB Cc1nc(-c2ncc(-c3ccc(F)cc3)[nH]2)co1 216627480 AMWHVZMPSULFOE-UHFFFAOYSA-N 243.241 3.179 70 40 BGIB Cc1cccc(-c2ncc(-c3cccnc3)[nH]2)c1 216627949 NIBIQDUSYIIEIL-UHFFFAOYSA-N 235.290 3.447 70 40 BGIB Fc1ccccc1-n1ccc([C@H]2OCCS2)c1 216702264 VFQJNGIXLCKOIV-ZDUSSCGKSA-N 249.310 3.378 70 40 BGIB C[Si](Cl)(Cl)c1ccc(Cl)cc1 195783844 MEBWZAUGQIWSFT-UHFFFAOYSA-N 225.578 3.097 70 40 BGIB Cc1c(OCCCCl)ccnc1CCl 80828788 XAZPURCRJDKOKU-UHFFFAOYSA-N 234.126 3.137 70 40 BGIB CCc1ccc(-n2ccc(C3OCCO3)c2)cc1 216700927 DBXCZLMZSIHRST-UHFFFAOYSA-N 243.306 3.085 70 40 BGIB C[SiH](C)O[Si](C)(C)CCc1ccccc1 408723049 ZCSOMUGYXLEUGZ-UHFFFAOYSA-N 238.479 3.434 70 40 BGIB FC(F)c1nnc(SCc2ccccc2)[nH]1 216901917 BKXWEKKDACDGRI-UHFFFAOYSA-N 241.266 3.035 70 40 BGIB CCOC(=O)N1CCCC[C@@H](c2ccccc2)C1 217287690 PDLPCCHOPWNZHO-CQSZACIVSA-N 247.338 3.413 70 40 BGIB [N-]=[N+]=NC(=O)C12CC3CC(CC(C3)C1)C2 32689261 KBKWTMLCUVHHQO-UHFFFAOYSA-N 205.261 3.040 70 40 BGIB Cc1ccccc1Cn1ccc(-c2cccnc2)n1 216693336 LOIRAXLQHAYEOD-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB COc1ccc(-c2cnc(-c3ccco3)[nH]2)cc1 216626816 QJADMCSMFPULKG-UHFFFAOYSA-N 240.262 3.345 70 40 BGIB c1ccc2c(c1)NB(c1cccc3ccccc13)N2 195756779 CSEDCCLDKPCARB-UHFFFAOYSA-N 244.106 3.073 70 40 BGIB c1nn(CC2CCCCC2)cc1NC1=NCCC1 217804832 VRDMHAGVEXPWKI-UHFFFAOYSA-N 246.358 3.068 70 40 BGIB Clc1ccc(-n2ccc(C3OCCO3)c2)cc1 216700288 ZSTHTTPTMHDGDW-UHFFFAOYSA-N 249.697 3.176 70 40 BGIB Clc1cccc(-n2ccc(C3OCCO3)c2)c1 216700218 HZUWZVVMEDFUQW-UHFFFAOYSA-N 249.697 3.176 70 40 BGIB Cc1cccc(Cn2ccc(-c3cccnc3)n2)c1 216693400 LYIPELBGLJRPBT-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB Cc1ccc(Cn2ccc(-c3ccncc3)n2)cc1 216694556 LSXAWIFHKRPOPI-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB CCCCn1cc(NC2=NCCCCC2)cn1 217813162 VWIUJVAVSKIRKQ-UHFFFAOYSA-N 234.347 3.068 70 40 BGIB C[C@@H]1CCc2ccc(C(F)(F)F)cc2N1 217606027 MNTYVFMTCAXZPD-SSDOTTSWSA-N 215.218 3.452 70 40 BGIB C/C=C/C(=O)N1CCCC[C@@H](c2ccccc2)C1 217287323 CJJUTUGXZBFPBI-GBVWOXPPSA-N 243.350 3.359 70 40 BGIB C=C(CBr)c1ccccc1F 116196994 NCGAFRYYSTZGHV-UHFFFAOYSA-N 215.065 3.234 70 40 BGIB C1=Cc2ccsc2C=CB1c1ccccc1 195752775 TUDYCSNUPFUVMQ-UHFFFAOYSA-N 222.121 3.269 70 40 BGIB CC(C)(C)Sc1ncncc1C(F)(F)F 218729182 NFXRCCZAHYPESL-UHFFFAOYSA-N 236.262 3.386 70 40 BGIB COc1ccccc1-c1cnc(-c2ccco2)[nH]1 216626882 FYLBPXOCCKTIKT-UHFFFAOYSA-N 240.262 3.345 70 40 BGIB c1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 216701469 GEZOGDDWLSEJQC-CYBMUJFWSA-N 231.320 3.239 70 40 BGIB BrCCCOCCc1ccccc1 34959653 KMKDBZMDKNJTPR-UHFFFAOYSA-N 243.144 3.031 70 40 BGIB FC1(F)[C@H](Cl)[C@@H](Cl)C(F)(F)C1(F)F 59258254 JOHBOPZZWOWUHM-JCYAYHJZSA-N 246.965 3.121 70 40 BGIB COc1cccc(-c2cnc(-c3ccco3)[nH]2)c1 216626748 GERPHWOPMGABEV-UHFFFAOYSA-N 240.262 3.345 70 40 BGIB Cc1ccc(Cn2ccc(-c3ccco3)n2)cc1 216690473 QOEWONXIYBQPJG-UHFFFAOYSA-N 238.290 3.500 70 40 BGIB Oc1ccc(-c2ccc([B-](F)(F)F)cc2)cc1 199701491 XOIQEEVGPKYRTO-UHFFFAOYSA-N 237.009 3.114 70 40 BGIB Cc1cccc(Cn2ccc(-c3ccncc3)n2)c1 216694496 YVEACGOARPNOTR-UHFFFAOYSA-N 249.317 3.302 70 40 BGIB Clc1ccc([Si](Cl)(Cl)Cl)cc1 195755247 ABADVTXFGWCNBV-UHFFFAOYSA-N 245.996 3.202 70 40 BGIB Clc1ccccc1-n1ccc(C2OCCO2)c1 216700157 ZFXCMEOHISGYLY-UHFFFAOYSA-N 249.697 3.176 70 40 BGIB CCc1sc(N)nc1-c1ccc(F)cc1F 218282595 BLNXOOFWWBKHPH-UHFFFAOYSA-N 240.278 3.233 70 40 BGIB CC(C)Cc1ccc(C2=NN=C(O)[C@H]3C[C@@H]23)cc1 217830274 SIBNVZHYHKSHDB-OLZOCXBDSA-N 242.322 3.195 70 40 BGIB