smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[Si](C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)C(F)(F)F)cc1)NC(=O)C(F)(F)F 195794845 VHSNWYDUWJNFEE-NSHDSACASA-N 445.388 3.122 50 30 IGGC CC(C)(C)c1ccc(C(=O)NNC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1 1044989 CASCLURBVVVJRT-UHFFFAOYSA-N 446.433 3.118 50 30 IGGC O=S(=O)(c1ccc(Cl)cc1)C(I)I 100141019 GASOXIRLBJILKE-UHFFFAOYSA-N 442.443 3.267 50 30 IGGC COc1ccc(CS[C@@H]2[C@@H](C(=O)NNC(=O)c3ccccc3)C3CCN2CC3)cc1 4362122 COBARKJEGYQOGH-NFBKMPQASA-N 425.554 3.058 50 30 IGGC COc1ccc(CS[C@H]2[C@@H](C(=O)NNC(=O)c3ccccc3)C3CCN2CC3)cc1 4362124 COBARKJEGYQOGH-OFNKIYASSA-N 425.554 3.058 50 30 IGGC O=C(CSCC(=O)Nc1ccccc1)NNC(=O)Nc1ccc(OC(F)(F)F)cc1 8648545 MDITYADYWPJPGU-UHFFFAOYSA-N 442.419 3.110 50 30 IGGC COc1ccc(SCCC(=O)NNS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1 8628257 WZJJOIMTXUSDEH-UHFFFAOYSA-N 449.579 3.311 50 30 IGGC N#Cc1ccc(/C=N/NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1 1027823 YZTDUDQVUOSBCI-YSURURNPSA-N 428.330 3.435 50 30 IGGC COc1cccc(/C=N/NC(=O)CSCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 3129176 FWXDUOVAPZFLHW-AUEPDCJTSA-N 441.431 3.416 50 30 IGGC COc1ccc(/C=N/NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc1 1035693 FXUODIXRKHBGIN-WGOQTCKBSA-N 439.475 3.131 50 30 IGGC CCCc1cc(=O)oc2cc(OCC(=O)NNC(=S)Nc3ccccc3OC)ccc12 1044925 YIXSMPCTDIXDCT-UHFFFAOYSA-N 441.509 3.151 50 30 IGGC COc1cc(CCC(=O)NNC(=O)c2c(Cl)cccc2Cl)cc(OC)c1OC 1036263 LXCIWSUECDGJGS-UHFFFAOYSA-N 427.284 3.413 50 30 IGGC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(NC(C)=O)cc2)cc1 1048058 SALKUBNASUHODZ-XQNSMLJCSA-N 444.557 3.220 50 30 IGGC O=C(NNC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1ccc(Cl)cc1 1047747 YIHJMGQTOGLYDQ-UHFFFAOYSA-N 426.738 3.363 50 30 IGGC COc1ccc(CS[C@H]2[C@H](C(=O)NNC(=O)c3ccccc3)C3CCN2CC3)cc1 4362119 COBARKJEGYQOGH-REWPJTCUSA-N 425.554 3.058 50 30 IGGC COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1 12340811 GSXQRFZTQIZNIW-LWBMWXGOSA-N 443.459 3.345 50 30 IGGC COC(=O)c1ccccc1Sc1c(C=NOC(=O)CCl)c(C(F)(F)F)nn1C 2265279265 ZEMGFQNUTZFIIA-UHFFFAOYSA-N 435.811 3.493 50 30 IGGC O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)N/N=C/c1cccc(C(F)(F)F)c1 1024971 VLZOPZLKIVKRDZ-HCBMXOAHSA-N 439.337 3.043 50 30 IGGC Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)s2)no1 2142051 ZHSNSPIHPDWYQI-UHFFFAOYSA-N 446.432 3.057 50 30 IGGC CSc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)C(C)C 2151426 ANNHWUGHPNNGBZ-UHFFFAOYSA-N 432.976 3.380 50 30 IGGC Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3Cl)s2)no1 2158109 LPEQDSBDXRVBRW-UHFFFAOYSA-N 447.325 3.345 50 30 IGGC CN(CCC#N)c1ccc(/C=N/NC(=O)N/N=C/c2ccc(N(C)CCC#N)cc2)cc1 3179514 RRRFQHRHJRUVDO-HEPXYTLMSA-N 430.516 3.054 50 30 IGGC C/C(=N\NC(=O)c1cccc(S(=O)(=O)C2CCOCC2)c1)c1cc(Cl)ccc1O 642895281 KXIRSSBYPMERED-LPYMAVHISA-N 436.917 3.152 50 30 IGGC O=C(CSCC(=O)Nc1ccc(OC(F)(F)F)cc1)NNC(=O)Nc1ccccc1 12367353 RVYMEHHVSVKYIQ-UHFFFAOYSA-N 442.419 3.110 50 30 IGGC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1 1048054 BDGSIGOWIOCRJK-XQNSMLJCSA-N 447.557 3.278 50 30 IGGC CCOC(=O)c1cnc(NNC(=O)c2ccccc2Br)nc1C(F)(F)F 1027385 XIZHYXKGOIYXJY-UHFFFAOYSA-N 433.184 3.192 50 30 IGGC Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1sc2ccc(Cl)cc2c1C 1032559 HIMUSSARZLBYHS-UHFFFAOYSA-N 434.930 3.443 50 30 IGGC O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N/N=C/c1c(F)cccc1Cl 1045000 TWYCWNXOPAAOEL-LIMNOBDPSA-N 426.761 3.302 50 30 IGGC Nc1c(Oc2ccc(CNC(=O)CCl)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O 31334276 XYJMEPSKBLBCEX-UHFFFAOYSA-N 436.851 3.397 50 30 IGGC CNC(=S)NNC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N 8636719 ZIJGHWSAJOQYGM-UHFFFAOYSA-N 434.550 3.346 50 30 IGGC Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)CSCc1cccc2ccccc12 8647820 ZZPOZNYXFMGODA-UHFFFAOYSA-N 431.521 3.423 50 30 IGGC CCc1ccc([C@H](CC(=O)NN=CCc2ccc3c(c2)OCO3)NC(=O)C(F)(F)F)cc1 250493503 ATKKJZVOTNABPT-KRWDZBQOSA-N 449.429 3.432 50 30 IGGC O=C(CCl)N/N=C/N(C(=O)CCl)c1ccc(Cl)cc1C(=O)c1ccccc1 103662936 STLKPHPAWBZAEH-SSDVNMTOSA-N 426.687 3.441 50 30 IGGC in-vitro C=C(C)OC(=O)CCO[Si](OCCC(=O)OC(=C)C)(c1ccccc1)c1ccccc1 198023895 UOCNLWADXHUMPD-UHFFFAOYSA-N 440.568 3.210 50 30 IGGC O=C(O)c1ccc(N(CCI)CCI)cc1 95848261 HOGVYLWCAKYXPH-UHFFFAOYSA-N 445.038 3.061 50 30 IGGC COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NNC(=O)c2cccc(OC)c2)cc1 1046866 SSSQVUVYUJYNGD-UHFFFAOYSA-N 437.408 3.479 50 30 IGGC O=C(NNS(=O)(=O)c1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 1028609 LPLUEZAOKCTJCM-UHFFFAOYSA-N 444.822 3.168 50 30 IGGC CSc1sc(C(=O)NNC(=O)c2ccccc2Cl)cc1S(=O)(=O)C(C)C 3045728 NAACAPNSHNYAFY-UHFFFAOYSA-N 432.976 3.380 50 30 IGGC CCc1ccc([C@@H](CC(=O)NN=CCc2ccc3c(c2)OCO3)NC(=O)C(F)(F)F)cc1 250493507 ATKKJZVOTNABPT-QGZVFWFLSA-N 449.429 3.432 50 30 IGGC O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NNC(=O)c1ccc(Cl)cc1 1039765 DFZMYGDUYBOREF-UHFFFAOYSA-N 443.834 3.259 50 30 IGGC COc1ccc(CS[C@@H]2[C@H](C(=O)NNC(=O)c3ccccc3)C3CCN2CC3)cc1 4362116 COBARKJEGYQOGH-NZQKXSOJSA-N 425.554 3.058 50 30 IGGC CS(=O)(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1 8648603 CNIYAUZZOOHDIY-UHFFFAOYSA-N 436.367 3.449 50 30 IGGC O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NNC(=S)NCCc1ccccc1 2161011 XDRZTHXHKTXEJP-UHFFFAOYSA-N 429.933 3.061 50 30 IGGC COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(C(C)(C)C)cc3)c(=O)c(C#N)c2C)cc1 1043156 JWAMCOPCUMQAPQ-JFLMPSFJSA-N 443.507 3.483 50 30 IGGC CCOC(=O)c1cnc(NNC(=O)c2ccc(OC(F)(F)F)cc2)nc1C(F)(F)F 1027368 UFLBEIDGMGWYHV-UHFFFAOYSA-N 438.284 3.328 50 30 IGGC COc1cc(C(=O)NNC(=O)Cc2nc(-c3ccccc3)sc2C)cc(OC)c1OC 1043268 KCJABPFCIWNYTL-UHFFFAOYSA-N 441.509 3.148 50 30 IGGC COc1cc(C(=O)NNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC 1043718 RPDNCMBMWKINPS-JTQLQIEISA-N 443.283 3.248 50 30 IGGC CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3[C@@H](O)[C@@H](Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C 97743695 MQCUOQYFPPINFT-PLYGHAKRSA-N 434.960 3.453 50 30 IGGC in-vitro COc1cc(C(=O)NNS(=O)(=O)c2ccccc2C)c(-n2c(C)ccc2C)cc1OC 1027612 SCDBMQQTZHEAOO-UHFFFAOYSA-N 443.525 3.043 50 30 IGGC COc1cc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(-n2c(C)ccc2C)cc1OC 1027603 AKLXEYYBWLXYHI-UHFFFAOYSA-N 443.525 3.043 50 30 IGGC CCOC(=O)CS/C(=N/NC(=O)c1c(C)nc2cc(C)ccn12)NCc1ccccc1 8636807 OHTAAUWJSBUSEE-UHFFFAOYSA-N 439.541 3.038 50 30 IGGC COc1cc(C(=O)NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC 1043719 RPDNCMBMWKINPS-SNVBAGLBSA-N 443.283 3.248 50 30 IGGC O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccco1 1035992 SASCHGGYFLSBCM-UHFFFAOYSA-N 426.269 3.237 50 30 IGGC