smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(COc2ccc(C(=O)NN=CC=Cc3ccccc3)cc2)cc1 2265270024 YUOMFXDGUWICCH-UHFFFAOYSA-N 370.452 5.003 50 30 FKGC CC(C)(C)c1ccc(NNC(=O)c2sc3ccccc3c2Cl)cc1 1033379 SBQSFJFJCLBFAV-UHFFFAOYSA-N 358.894 5.609 50 30 FKGC Cc1csc2sc(/C=C(\C#N)C(=O)c3ccc(Cl)cc3)c(C)c12 4349822 XYBOBRGWWHUVBE-NTUHNPAUSA-N 357.887 6.023 50 30 FKGC CCCCCCCCCCCCOOCCCCCCCCCCCC 100141508 LGJCFVYMIJLQJO-UHFFFAOYSA-N 370.662 8.776 50 30 FKGC CC(C)(C)c1cc(C=NNC(=O)Nc2ccccc2)cc(C(C)(C)C)c1O 254912320 UNJDNVXDOXCXCM-UHFFFAOYSA-N 367.493 5.143 50 30 FKGC N#C/C(=C\c1sccc1Oc1ccccc1)C(=O)c1ccc(Cl)cc1 4351683 GQHIAOHWMDATLG-NTCAYCPXSA-N 365.841 5.984 50 30 FKGC CCCCCC[C@@H](Cl)CSSC[C@H](Cl)CCCCCC 5820576 XVSUBHTWVKBFEH-HZPDHXFCSA-N 359.472 7.523 50 30 FKGC N#C/C(=C(/Oc1ccc(Cl)cc1Cl)C(F)(F)F)c1ccccc1 3119018 ZOOLZPGXPZVKAB-QINSGFPZSA-N 358.146 5.869 50 30 FKGC Cc1c(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)sc2ccccc12 1040593 RLPSFHYWIANELY-XNTDXEJSSA-N 373.886 5.202 50 30 FKGC C[C@H](CCOC(=O)OOC(=O)OCC[C@H](C)CC(C)(C)C)CC(C)(C)C 201153086 JWPFNTOBGIULTQ-IYBDPMFKSA-N 374.518 6.133 50 30 FKGC CC(C)(C)c1ccc(O)c(SSc2cc(C(C)(C)C)ccc2O)c1 5439829 RCJCYNBHXJMNSO-UHFFFAOYSA-N 362.560 6.492 50 30 FKGC CSc1sc(C(=O)/C(C#N)=C/c2ccc(Cl)cc2)c2c1C=CCC2 4351445 MAMWDADNIGFTLB-JLHYYAGUSA-N 371.914 5.873 50 30 FKGC C/C=C/C(=O)Oc1cc([C@@H](C)CCCCCC)c([N+](=O)[O-])cc1[N+](=O)[O-] 111889119 UNIFEYJRGZNGBP-NEXMIYJRSA-N 364.398 5.058 50 30 FKGC CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](CCl)O1 111463381 RASFPEUANGURHA-SFTDATJTSA-N 361.010 7.228 50 30 FKGC CCCC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Cl 5821664 LRKLDHJJKJBSIP-IBGZPJMESA-N 366.973 6.765 50 30 FKGC Cc1cccc(/C=C(\C#N)C(=O)c2cc(-c3ccc(Cl)cc3)oc2C)c1 4390681 RJGXBWQFYNRQNS-WOJGMQOQSA-N 361.828 6.007 50 30 FKGC Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C/c1cccs1 4390682 DPGJGJBQKFBMKN-NTEUORMPSA-N 353.830 5.760 50 30 FKGC Br[C@@H]1C[C@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 90548795 VLTQDLHIBNGGAL-IFMALSPDSA-N 363.298 6.520 50 30 FKGC CN(C)C(=S)SSC(=S)N(c1ccccc1)c1ccccc1 87492650 XGIRPAMHNJKZIJ-UHFFFAOYSA-N 364.586 5.338 50 30 FKGC C#C[C@@]1(O[Si](C)(C)C)CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 575231908 XUMYPJFULCJTDX-FAQXLEIZSA-N 368.593 5.128 50 30 FKGC CCCCCC[C@H](O)C[C@@H](Cl)[C@H](Cl)CCCCCCCC(=O)O 5820468 AODBHFIRNOOMDL-GVDBMIGSSA-N 369.373 5.738 50 30 FKGC C[C@@H](OCBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 38307112 NUIVKNWZGLUSHN-ZCFIWIBFSA-N 351.084 5.154 50 30 FKGC CCCCCCCCCCCCSSc1n[nH]c(=S)s1 100050663 JGKULQMKNNNNKK-UHFFFAOYSA-N 350.644 6.862 50 30 FKGC N#C/C(=C\c1ccc(Cl)cc1)C(=O)c1ccc(OC(F)(F)F)cc1 4351193 REBPWFDDDMXPFI-UKTHLTGXSA-N 351.711 5.028 50 30 FKGC CCCCCCCCCCCCCCCCCCOC[C@H](O)CCl 100123910 QHHAXEWGDRYRCY-OAQYLSRUSA-N 363.026 6.864 50 30 FKGC Cc1cccc2c(C[C@@H](Cl)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)coc12 1565503773 SFXSOFTWVZWDOJ-BKXHUWGXSA-N 372.701 5.159 50 30 FKGC N#C/C(=C\c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)c(Cl)c1 1040808 VLWDHTHGMSXACK-RMKNXTFCSA-N 369.610 5.332 50 30 FKGC CCCCCCCCCCCCOC(=O)Nc1ccc(C)c(N=C=O)c1 60249201 HBPPVBFDVNBDMA-UHFFFAOYSA-N 360.498 6.432 50 30 FKGC CC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1 195879747 QBMRSKHHBWAVDB-KRWDZBQOSA-N 365.590 5.144 50 30 FKGC Fc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1[C@@H]2CCCCl 6093991 BRWGHNMSDBLZLJ-GFCCVEGCSA-N 360.803 6.460 50 30 FKGC CC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C(Cl)Cl 1026225 GCIXARYIPYMOJD-UHFFFAOYSA-N 362.665 5.013 50 30 FKGC N#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)c1csc2ccccc12 4371336 HNSIBCDXPCAHFJ-UKTHLTGXSA-N 357.356 5.710 50 30 FKGC Br[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 90548797 VLTQDLHIBNGGAL-RBBKRZOGSA-N 363.298 6.520 50 30 FKGC Cc1ccc(/C(=C\C=C(C#N)C#N)Sc2nc3ccccc3s2)cc1 12339450 OLTJFLPYMRERFI-WOJGMQOQSA-N 359.479 5.711 50 30 FKGC CCCCCC[C@H](O)C[C@H](Cl)[C@H](Cl)CCCCCCCC(=O)O 5820467 AODBHFIRNOOMDL-BBWFWOEESA-N 369.373 5.738 50 30 FKGC CCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCC 113538241 QNVACCYMILONCX-UHFFFAOYSA-N 370.574 7.049 50 30 FKGC N#C/C(=C\c1ccc(C#Cc2ccccc2)cc1)C(=O)c1ccc(Cl)cc1 4362661 JOEQTAQEBCNCQH-CJLVFECKSA-N 367.835 5.530 50 30 FKGC Br[C@H]1C[C@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 90548799 VLTQDLHIBNGGAL-IRLDBZIGSA-N 363.298 6.520 50 30 FKGC CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CCl)O1 111463384 RASFPEUANGURHA-NHCUHLMSSA-N 361.010 7.228 50 30 FKGC CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CBr 2558955 ZVEPYMVWPAGTKY-QIRCYJPOSA-N 353.388 7.527 50 30 FKGC in-vitro CS/C(Nc1cccc(Cl)c1Cl)=C(/C#N)C(=O)c1cccs1 4322777 ASRQOECKTTYAGJ-DHDCSXOGSA-N 369.298 5.448 50 30 FKGC Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C/Nc1ccccc1 13659205 WXQLUOLQAOAEIR-DTQAZKPQSA-N 362.816 5.611 50 30 FKGC CC(C)(C)OOC(=O)CCCCCCCCCCC(=O)OOC(C)(C)C 200296401 QDBJHJSINHUTIM-UHFFFAOYSA-N 374.518 5.434 50 30 FKGC O=C=Nc1ccc(N(c2ccc(N=C=O)cc2)c2ccc(N=C=O)cc2)cc1 72400678 IIJYXXMUZSBGGR-UHFFFAOYSA-N 368.352 5.058 50 30 FKGC in-vitro CCCCCCCCN(CCCCCCCC)C(=O)CBr 78740461 XEFDAMQSIJLBRD-UHFFFAOYSA-N 362.396 5.931 50 30 FKGC CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](CCl)O1 111463379 RASFPEUANGURHA-LEWJYISDSA-N 361.010 7.228 50 30 FKGC CCCCCC[C@H](Cl)CSSC[C@@H](Cl)CCCCCC 5820466 XVSUBHTWVKBFEH-HOTGVXAUSA-N 359.472 7.523 50 30 FKGC CCCCCCCCCC(C)(C)SSC(Cl)(Cl)Cl 104800379 HQMWYXQYQCOBOU-UHFFFAOYSA-N 351.836 7.615 50 30 FKGC OCCSSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 44712456 WNDIXJLBXHYTBK-UHFFFAOYSA-N 358.526 5.686 50 30 FKGC BrCc1ccc(Cc2ccc(CBr)cc2)cc1 2558069 LHVCMBBFMLZYJL-UHFFFAOYSA-N 354.085 5.067 50 30 FKGC in-vitro CCCC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Cl 5821989 LRKLDHJJKJBSIP-LJQANCHMSA-N 366.973 6.765 50 30 FKGC Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)C(C#N)=C1SCCS1 1046787 NPBDGDQTSVLUEV-UHFFFAOYSA-N 361.875 5.306 50 30 FKGC O=C(NNc1c(Cl)cccc1Cl)c1sc2ccccc2c1Cl 4325269 UGOJRYICLSSCFP-UHFFFAOYSA-N 371.676 5.618 50 30 FKGC Fc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1[C@H]2CCCCl 6093993 BRWGHNMSDBLZLJ-LBPRGKRZSA-N 360.803 6.460 50 30 FKGC O=C(NNc1cc(Cl)cc(Cl)c1)c1sc2ccccc2c1Cl 4325271 IHFRZSLNYKAQGJ-UHFFFAOYSA-N 371.676 5.618 50 30 FKGC COc1ccc(/C=C(/C#N)C(=O)c2sc3ccc(Cl)cc3c2C)cc1 13466618 NIZHZDCNDTVBHS-ZROIWOOFSA-N 367.857 5.662 50 30 FKGC CCCCCC[C@H](Cl)CSSC[C@H](Cl)CCCCCC 100293318 XVSUBHTWVKBFEH-IYBDPMFKSA-N 359.472 7.523 50 30 FKGC c1ccc(N=P(Nc2ccccc2)(c2ccccc2)c2ccccc2)cc1 64624324 WRDXCFNVTFJMDS-UHFFFAOYSA-N 368.420 6.197 50 30 FKGC in-vitro COc1ccc(N=c2scc(CCl)n2[C@H](C)c2ccccc2)cc1 263630839 LXLXMZJXZVEKJT-CQSZACIVSA-N 358.894 5.139 50 30 FKGC N#C/C(=C\Nc1ccc(C(F)(F)F)cc1Cl)C(=O)c1ccsc1 2155136 HSEDUKKJOFAFQP-JXMROGBWSA-N 356.756 5.123 50 30 FKGC CCCCCCCCCCCCCCCCCC(=O)N(CC(C)C)N=O 137161904 KAPVBPNLVNYMMK-UHFFFAOYSA-N 368.606 7.414 50 30 FKGC ClP(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl 105317084 OPIFVIONPVPSHF-UHFFFAOYSA-N 363.219 5.226 50 30 FKGC CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](CCl)O1 111463387 RASFPEUANGURHA-RTWAWAEBSA-N 361.010 7.228 50 30 FKGC COc1ccc2c(c1O[Si](C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 197143992 MVGZZDJYTDHDOV-LVOOAJGHSA-N 372.581 5.334 50 30 FKGC CCN1/C(=C/C=C2\Cc3ccccc3C2=C(C#N)C#N)Sc2ccccc21 39440222 LIZIESYQZAPZQM-GHNVFYBOSA-N 367.477 5.443 50 30 FKGC CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC[P@@](=O)(F)OC 14880360 KWKZCGMJGHHOKJ-ZBQLEVTHSA-N 370.489 7.941 50 30 FKGC in-vivo S=C=Nc1ccc(-c2nc3c4ccccc4c4ccccc4c3o2)cc1 2562438 XUKJUVSDNBXHGR-UHFFFAOYSA-N 352.418 6.536 50 30 FKGC N#CC(Nc1ccc(C2CCCCC2)cc1)=C1C(=O)c2ccccc2C1=O 1045961 GMUPPEDTVHUREO-UHFFFAOYSA-N 356.425 5.003 50 30 FKGC CC(C)(C)C(=O)/C(C#N)=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1037560 XXBMPIGTVYBRKO-CMDGGOBGSA-N 364.289 5.159 50 30 FKGC Br[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 90548801 VLTQDLHIBNGGAL-UNMCSNQZSA-N 363.298 6.520 50 30 FKGC N#CC(C#N)=Cc1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1 1043861 DUJQFSPQFKAZNO-UHFFFAOYSA-N 357.118 5.703 50 30 FKGC O=C(NNc1c(Cl)cccc1Cl)c1cc(Cl)cc(Cl)c1 1047256 RLCKEUOHCXECCK-UHFFFAOYSA-N 350.032 5.057 50 30 FKGC COCc1c(C(C)C)nc(C(C)C)c(/C=C/C=O)c1-c1ccc(F)cc1 38463475 HEGITGKZHDOFJZ-VOTSOKGWSA-N 355.453 5.493 50 30 FKGC CCCCCCCCCCCCCCCCCCOC[C@@H](O)CCl 80642832 QHHAXEWGDRYRCY-NRFANRHFSA-N 363.026 6.864 50 30 FKGC CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)O[C@]2(O[Si](C)(C)C(C)(C)C)C1 604970532 LRQWJKNIKNMHNG-LZQZEXGQSA-N 372.698 6.068 50 30 FKGC CCCCC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C 195886850 LTLQAJZGKYDIDX-YLSINNKHSA-N 368.375 5.906 50 30 FKGC O=C(Nc1csc(C(F)(F)F)c1-c1ccccc1)C(Cl)Cl 1039665 LAFRXISIABNGRB-UHFFFAOYSA-N 354.180 5.176 50 30 FKGC Cc1ccc(Cl)c(Nc2ccccc2C(=O)O[Si](C)(C)C)c1Cl 195786873 XAQLUFDVWPMZSK-UHFFFAOYSA-N 368.336 6.037 50 30 FKGC C[C@H](CCOC(=O)OOC(=O)OCC[C@@H](C)CC(C)(C)C)CC(C)(C)C 201153121 JWPFNTOBGIULTQ-HZPDHXFCSA-N 374.518 6.133 50 30 FKGC CCCCCc1ccc(NC(=O)NNc2cc(Cl)ccc2Cl)cc1 3128756 QGGRQAXSQMUIFP-UHFFFAOYSA-N 366.292 5.875 50 30 FKGC Cc1ccc(/C=C(\C#N)C(=O)c2cc(-c3ccc(Cl)cc3)oc2C)cc1 4390680 HGLVHRCHIADSKZ-WOJGMQOQSA-N 361.828 6.007 50 30 FKGC O=C(Cl)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 2507579 PHMRAWURTKPWFB-UHFFFAOYSA-N 358.828 5.790 50 30 FKGC N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)c1csc2ccccc12 4371338 IIDJMZOJDAPYDK-KPKJPENVSA-N 358.249 5.998 50 30 FKGC CCN1/C(=C/C2=CC3=CC(=C(C#N)C#N)CC[C@H]3CC2)Sc2ccccc21 39440160 GBDVTFIIFNVPIM-NSTHGIQOSA-N 371.509 5.860 50 30 FKGC O=C(OC(=O)c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1 140386168 ROEKRDGVDVCTMS-UHFFFAOYSA-N 364.011 5.297 50 30 FKGC CCN1/C(=C/C2=CC3=CC(=C(C#N)C#N)CC[C@@H]3CC2)Sc2ccccc21 39440159 GBDVTFIIFNVPIM-QWUOEIFBSA-N 371.509 5.860 50 30 FKGC N#Cc1ccc(-c2ccc(C(Br)Br)cc2)cc1 100221725 GHJNTBAQUREHJE-UHFFFAOYSA-N 351.041 5.014 50 30 FKGC CCC[C@H](c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O 5649396 XEBSDNCEYSPGIU-MRXNPFEDSA-N 356.849 5.212 50 30 FKGC in-man O=C(O)CCCCCCCSSCCCCCCCC(=O)O 143379067 VMTVUDJOOMHKPO-UHFFFAOYSA-N 350.546 5.218 50 30 FKGC N#C/C(=C\c1ccccc1Cl)C(=O)c1ccc(OC(F)(F)F)cc1 4351247 IOEDXUFRQJVSRN-UKTHLTGXSA-N 351.711 5.028 50 30 FKGC C[C@@H](CCOC(=O)OOC(=O)OCC[C@H](C)CC(C)(C)C)CC(C)(C)C 201153156 JWPFNTOBGIULTQ-HOTGVXAUSA-N 374.518 6.133 50 30 FKGC C/C=C/C(=O)Oc1cc([C@H](C)CCCCCC)c([N+](=O)[O-])cc1[N+](=O)[O-] 111889113 UNIFEYJRGZNGBP-OMDQHUAHSA-N 364.398 5.058 50 30 FKGC O=C(CCCCCCCCCCBr)NCc1ccccc1 33605891 MFJWNWDVRYECRV-UHFFFAOYSA-N 354.332 5.209 50 30 FKGC C=C1C[C@H](c2ccccc2)C[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@H]1O 536553519 YJFAKDCXDSQXKD-PWRODBHTSA-N 360.614 6.042 50 30 FKGC CC(C)(C)c1ccc(SSc2ccc(C(C)(C)C)cc2O)c(O)c1 38652437 IIODSQVVTNEMIN-UHFFFAOYSA-N 362.560 6.492 50 30 FKGC ClCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 34256217 CRASEQORRPQZAZ-UHFFFAOYSA-N 372.899 5.505 50 30 FKGC COC(=O)CCCCCCCCCCCCCCCCC(Cl)Cl 100124078 UFFPXRZVLKESJQ-UHFFFAOYSA-N 367.401 7.205 50 30 FKGC CCCCCCCCCCCCc1cc(CCl)c(C)c(CCl)c1 111415181 FKRMEMVMXFURIB-UHFFFAOYSA-N 357.409 7.936 50 30 FKGC CCC[C@@H](c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O 5648951 XEBSDNCEYSPGIU-INIZCTEOSA-N 356.849 5.212 50 30 FKGC in-man COc1ccc(N=c2scc(CCl)n2[C@@H](C)c2ccccc2)cc1 263630838 LXLXMZJXZVEKJT-AWEZNQCLSA-N 358.894 5.139 50 30 FKGC CCCCCCCCc1ccc(OCCOCCOCCCl)cc1 95669493 FKZRSAZGVZJHSV-UHFFFAOYSA-N 356.934 5.240 50 30 FKGC