smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CSc1sc(C(=O)N/N=C/c2ccccc2Cl)c2c1[C@@H](O)CCC2 1037798 KMJBFEREWIWTAI-PFHXIJNMSA-N 380.922 4.257 50 30 GIGC O=C(CCCCl)ON=C1C(=O)N(Cc2cccc(Cl)c2)c2ccccc21 725274002 XNRNEPTVRQRCEK-UHFFFAOYSA-N 391.254 4.153 50 30 GIGC Cc1[nH]c2ccccc2c1SCC(=O)NNC(=O)Nc1cccc(Cl)c1 1039363 FSKQSUIFECNMRR-UHFFFAOYSA-N 388.880 4.075 50 30 GIGC CCO[P@](=O)(OC)O[C@@H](Br)C(Cl)(Cl)Br 2265379894 IBWHFUUKXVZKDF-DPSISAMASA-N 394.811 4.041 50 30 GIGC Cc1cc(Br)c(NC(=O)C(Cl)Cl)c(Br)c1 1048908 XXBFESZHEOOEQG-UHFFFAOYSA-N 375.875 4.262 50 30 GIGC Cc1nc(-c2cccs2)sc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 1047516 VRDJOYPTNRWZDO-UHFFFAOYSA-N 392.893 4.300 50 30 GIGC O=C(NNc1cc(C(F)(F)F)ccc1Cl)NC(=O)c1ccccc1Cl 1024292 AEEOFHBMVWLFFH-UHFFFAOYSA-N 392.164 4.479 50 30 GIGC O=C(CSCc1cccc2ccccc12)NNC(=S)Nc1ccccc1 4336242 RDENLEUKVOXIBR-UHFFFAOYSA-N 381.526 4.091 50 30 GIGC COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1 31361228 VIOBPYITUPAFAV-UHFFFAOYSA-N 379.291 4.075 50 30 GIGC Cc1ccc(OCC(=O)N/N=C/c2cccc(C(F)(F)F)c2)c2c1CCC2 1043194 HLIJFXOWAGNXHG-BHGWPJFGSA-N 376.378 4.032 50 30 GIGC O=C(C[C@H](c1cccc(Cl)c1)n1cccc1)NN=Cc1ccc2c(c1)OCO2 254407339 INFWSGRITVBSIS-GOSISDBHSA-N 395.846 4.000 50 30 GIGC CSc1sc(C(=O)N/N=C/c2ccccc2Cl)c2c1[C@H](O)CCC2 1037796 KMJBFEREWIWTAI-VDLQQMNMSA-N 380.922 4.257 50 30 GIGC COC(=O)c1ccccc1NC(=O)/C(C#N)=C\c1cc(Cl)cc(Cl)c1 4693496 SXORCAWNFGARKN-SDQBBNPISA-N 375.211 4.326 50 30 GIGC CCN(C[C@H](O)CCl)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1 5139621 DFLFULOEUOENOW-ROHOOWMXSA-N 383.861 4.201 50 30 GIGC CCN(C(=O)[C@H](Cl)N1CCCC[C@@H]1C)[C@H](C)COc1ccc(C)cc1C 604934904 VRLCYPVPAJIRLB-NLWGTHIKSA-N 380.960 4.359 50 30 GIGC CC1(CCOCCCN2CCCC[C@@H]2Br)Oc2ccccc2O1 223677792 PEYHCIODGLRYCE-QGZVFWFLSA-N 384.314 4.178 50 30 GIGC COC(=O)CC[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1 199516475 SPJDXZZZSPIWKA-KRWDZBQOSA-N 395.572 4.256 50 30 GIGC CC(=O)N1c2ccccc2C(=O)[C@]1(Cl)[C@H](Cl)c1cccc([N+](=O)[O-])c1 39123876 DRLZTBLQCVFUEA-WBVHZDCISA-N 379.199 4.059 50 30 GIGC Cc1nc(-c2c(C(=O)N/N=C/c3c(Cl)cccc3Cl)noc2C)cs1 1047766 WJDCSCFLGOKTAG-KPSZGOFPSA-N 395.271 4.486 50 30 GIGC O=C(NNC(=O)c1cccs1)c1csc(-c2ccc(Cl)c(Cl)c2)n1 1047457 UXDNHUVVVGMYFC-UHFFFAOYSA-N 398.296 4.253 50 30 GIGC CC(C)(C)c1cc(NC(=O)/C(C#N)=C/c2ccc(Cl)cc2)c(C(N)=O)s1 1026341 VIRZYCZKMDZMHK-XYOKQWHBSA-N 387.892 4.344 50 30 GIGC COc1cccc(NC(=S)NNC(=O)c2sc3ccccc3c2Cl)c1 1026599 RQRQQKBAQXRCPZ-UHFFFAOYSA-N 391.905 4.195 50 30 GIGC Cc1noc(-c2ccc(Cl)cc2)c1C(=O)NNC(=O)c1ccccc1Cl 1047502 BADXTSCROKFVRW-UHFFFAOYSA-N 390.226 4.032 50 30 GIGC NNC(=O)c1oc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2c1N 1034645 PCXZKTDXAKPYEX-UHFFFAOYSA-N 378.819 4.001 50 30 GIGC O=C(NN=Cc1cscc1Br)c1ccc(C(F)(F)F)cc1 254704122 ABRJFTVNDXRBGL-UHFFFAOYSA-N 377.185 4.293 50 30 GIGC Cc1onc(-c2ccccc2)c1C(=O)NNc1ncc(C(F)(F)F)cc1Cl 3129611 SMUNUAXFDNGEFB-UHFFFAOYSA-N 396.756 4.474 50 30 GIGC N#CC(N)=C(C#N)N=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 2265272018 GAZAHTMKPFGIRV-UHFFFAOYSA-N 383.820 4.036 50 30 GIGC CN(NC(=O)NC(=O)c1c(Cl)cccc1Cl)c1cccc(Cl)c1C#N 1040661 DEMFARNYEHWXAX-UHFFFAOYSA-N 397.649 4.009 50 30 GIGC Cc1cccc(NC(=S)NNC(=O)CSCc2cccc3ccccc23)c1 4336244 OMHCACTUPGFCJW-UHFFFAOYSA-N 395.553 4.399 50 30 GIGC Cc1ccc(OCC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)c2c1CCC2 1043191 PLIYLKJXUGSMJL-UHFFFAOYSA-N 397.544 4.004 50 30 GIGC COC(=O)c1c(C)[nH]c(C)c1/C=C(\C#N)C(=O)c1cccc(C(F)(F)F)c1 4363467 MGSXZCNPZVSKPF-MDWZMJQESA-N 376.334 4.227 50 30 GIGC O=C(CSCc1cccc2ccccc12)NNC(=O)c1ccccc1Cl 4336193 GJDJPZPKSNNXKV-UHFFFAOYSA-N 384.888 4.188 50 30 GIGC Cc1ccc(C)n1-c1sc2c(c1C(=O)NNC(=O)c1ccccc1)CCCC2 1027678 XYYUYOMMYCDOTQ-UHFFFAOYSA-N 393.512 4.109 50 30 GIGC CO[C@@H]1c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2[C@H]1Br 96341913 IRFSYPWIHGNEAN-GOVWPQFJSA-N 381.310 4.128 50 30 GIGC CSc1sc(C(=O)N/N=C/c2ccc(Cl)cc2)c2c1[C@H](O)CCC2 1037800 JZHUAJYRQFTVDP-VDLQQMNMSA-N 380.922 4.257 50 30 GIGC C[C@@H](CO[C@H](C)COc1ccc(C(C)(C)C)cc1)O[S@@](=O)OCCCl 31623253 RNLHIRMFNJWZSE-OKXMYEFYSA-N 392.945 4.007 50 30 GIGC CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCCl)c1ccccc1S2 33506535 GMLLYAUDSWWMOR-UHFFFAOYSA-N 382.938 4.169 50 30 GIGC O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1cc2c(s1)-c1ccccc1CC2 263622257 QWEGUEPNPKABRQ-UHFFFAOYSA-N 377.425 4.186 50 30 GIGC CSc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2c1C=CCC2 1037819 QEJKNFPFKHDRBW-UHFFFAOYSA-N 378.906 4.158 50 30 GIGC CC1(CCOCCCN2CCCC[C@H]2Br)Oc2ccccc2O1 223677850 PEYHCIODGLRYCE-KRWDZBQOSA-N 384.314 4.178 50 30 GIGC Cn1c(C(=O)N/N=C/c2cccs2)cnc1SCc1ccc(Cl)cc1 1038714 WSBVSFQWVKFROR-AWQFTUOYSA-N 390.921 4.191 50 30 GIGC Cc1ccc(CN2C(=O)C(=NOC(=O)C(C)(C)CCl)c3ccccc32)cc1 254750488 BHJDQGDJELCEFX-UHFFFAOYSA-N 384.863 4.054 50 30 GIGC CN1CC[C@]23c4c5ccc(O[Si](C)(C)C(C)(C)C)c4O[C@@H]2C(=O)C=C[C@H]3[C@H]1C5 575418331 IRVJVBYXSILUCC-FACYHLHNSA-N 397.591 4.085 50 30 GIGC in-vitro CCO[P@@](=O)(OC)O[C@@H](Br)C(Cl)(Cl)Br 2265379895 IBWHFUUKXVZKDF-HTUGYGQCSA-N 394.811 4.041 50 30 GIGC CN(C)C=NC1=C(C#N)[C@H](c2ccc3c(c2)OCO3)c2ccc3ccccc3c2O1 254294391 VBGLDLBXDBIYMZ-JOCHJYFZSA-N 397.434 4.418 50 30 GIGC COc1ccccc1P(c1ccccc1)N(C)[C@H](C)[C@@H](O)c1ccccc1 299803269 FDGDBTPAUWTDCV-DLFLQPIISA-N 379.440 4.097 50 30 GIGC C[C@H](COc1ccc(C(C)(C)C)cc1)OC[C@@H](C)O[S@@](=O)OCCCl 195751686 RNLHIRMFNJWZSE-XGZNKIABSA-N 392.945 4.007 50 30 GIGC CC(C)Cc1ccc([C@H](C)C(=O)NNC(=O)c2ccccc2C(F)(F)F)cc1 1046591 JBEWSGSYMMHEOP-AWEZNQCLSA-N 392.421 4.469 50 30 GIGC C[C@@H](CO[C@H](C)COc1ccc(C(C)(C)C)cc1)O[S@@](=O)OCCCl 195751688 RNLHIRMFNJWZSE-XESHVACXSA-N 392.945 4.007 50 30 GIGC CCOC(=O)NN(C(=O)OCC)C1=C[C@@H](c2ccccc2)Oc2ccccc21 2145955 FCSARWQPEIMTBP-IBGZPJMESA-N 382.416 4.281 50 30 GIGC CN(/N=C(/CBr)c1ccccc1)C(=S)Nc1ccc(F)cc1 33376700 DKAKQMOBZFZYFD-HKWRFOASSA-N 380.286 4.254 50 30 GIGC O=C(NNc1c(Cl)cc(Cl)cc1Cl)NC(=O)c1c(F)cccc1F 2161505 ITMREQZUHAIFHS-UHFFFAOYSA-N 394.592 4.392 50 30 GIGC COc1ccc2[nH]cc(C=NNC(=O)CCCc3cn(C)c4ccccc34)c2c1 254478362 UOCNDAIUYDTDKJ-UHFFFAOYSA-N 388.471 4.141 50 30 GIGC CC(=O)N1c2ccccc2C(=O)[C@@]1(Cl)[C@@H](Cl)c1cccc([N+](=O)[O-])c1 39123879 DRLZTBLQCVFUEA-DOTOQJQBSA-N 379.199 4.059 50 30 GIGC CSc1sc(C(=O)N/N=C/c2ccc(Cl)cc2)c2c1[C@@H](O)CCC2 1037802 JZHUAJYRQFTVDP-PFHXIJNMSA-N 380.922 4.257 50 30 GIGC CS/C(NCc1cccs1)=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1 20442316 ULPKEAQVQHWCJL-CCEZHUSRSA-N 384.935 4.021 50 30 GIGC CC(C)(C)[Si](OCCCBr)(c1ccccc1)c1ccccc1 195949565 XEJWSBVHJKWEKC-UHFFFAOYSA-N 377.398 4.348 50 30 GIGC CO[C@@H]1c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2[C@@H]1Br 96341914 IRFSYPWIHGNEAN-WZWMFVLASA-N 381.310 4.128 50 30 GIGC Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1cccc2ccccc12 1034139 ZJOQPPVYXDHNGC-UHFFFAOYSA-N 387.464 4.347 50 30 GIGC CCO[P@](=O)(OC)O[C@H](Br)C(Cl)(Cl)Br 2265379896 IBWHFUUKXVZKDF-QNAWMNDKSA-N 394.811 4.041 50 30 GIGC O=C(NNC(=O)c1cc2ncc(C(F)(F)F)cc2s1)c1ccc(Cl)cc1 1048015 KLFJFUUOQBILKD-UHFFFAOYSA-N 399.781 4.043 50 30 GIGC Cc1[nH]c2ccccc2c1SCC(=O)NNC(=O)Nc1ccc(Cl)cc1 1039362 RTFRVOZGECRFCF-UHFFFAOYSA-N 388.880 4.075 50 30 GIGC CC(=O)N1c2ccccc2C(=O)[C@]1(Cl)[C@@H](Cl)c1cccc([N+](=O)[O-])c1 39123878 DRLZTBLQCVFUEA-RDJZCZTQSA-N 379.199 4.059 50 30 GIGC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N/N=C/C(C)(C)C 1037498 RCCBFTXMSVXQDT-VXLYETTFSA-N 398.937 4.304 50 30 GIGC CCCc1ccc(C(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1 1043414 VMQCDZFKZOHTGS-UHFFFAOYSA-N 375.472 4.121 50 30 GIGC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNc1ccc(F)cc1F 1033291 RWMFNWDABCYFFK-UHFFFAOYSA-N 381.741 4.478 50 30 GIGC COc1ccc(Br)c(C(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)c1 4306197 IMDSDFBIUIYVSQ-GXDHUFHOSA-N 385.261 4.314 50 30 GIGC CC(C)(C)c1ccc(NC(=O)C(Cl)Cl)c(NC(=O)C(Cl)Cl)c1 1042739 KKPPGABQMAQXTD-UHFFFAOYSA-N 386.106 4.469 50 30 GIGC N#C/C(=C\c1ccc2c(c1)CCO2)S(=O)(=O)c1ccc(Cl)cc1Cl 1038770 GAOGWKPHPDGMFG-RIYZIHGNSA-N 380.252 4.267 50 30 GIGC CCOC(=O)NNC(=O)NCCCc1ccc2ccc3cccc4ccc1c2c34 4344392 FCDAYZPZOUSSGG-UHFFFAOYSA-N 389.455 4.477 50 30 GIGC Cc1ccc(NC(=S)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1 1043391 FNIVNDDMOQEYIU-UHFFFAOYSA-N 378.501 4.034 50 30 GIGC C=CCn1c(N)c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)sc1=S 1033702 CKOVFYYJSVJLID-CNHKJKLMSA-N 387.317 4.118 50 30 GIGC CCN(C(=O)[C@H](Cl)N1CCCC[C@H]1C)[C@H](C)COc1ccc(C)cc1C 604934905 VRLCYPVPAJIRLB-QWFCFKBJSA-N 380.960 4.359 50 30 GIGC O=C(NN=Cc1ccc(SCc2ccco2)c([N+](=O)[O-])c1)c1cccs1 252622919 OFURPFPSQIMYTR-UHFFFAOYSA-N 387.442 4.306 50 30 GIGC CCN(C(=O)[C@H](Cl)N1CCCC[C@@H]1C)[C@@H](C)COc1ccc(C)cc1C 604934899 VRLCYPVPAJIRLB-CMKODMSKSA-N 380.960 4.359 50 30 GIGC O=C(NN=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1)c1ccccc1 254624024 NKJOFPOGWQEQJE-UHFFFAOYSA-N 380.407 4.222 50 30 GIGC Fc1ccc(I)c(Br)c1CBr 575688792 RSTVGWVRSSHUHA-UHFFFAOYSA-N 393.819 4.088 50 30 GIGC O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1cccn1-c1ccc(F)cc1 1043805 VTMMDWQDWYSUNB-WYMPLXKRSA-N 375.325 4.399 50 30 GIGC COc1ccc(COCC[C@@H](Cl)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1 205020318 KEYWVWXMNYWIBQ-RFQICNMXSA-N 392.732 4.477 50 30 GIGC CCO[P@@](=O)(OC)O[C@H](Br)C(Cl)(Cl)Br 2265379897 IBWHFUUKXVZKDF-YZSVAWROSA-N 394.811 4.041 50 30 GIGC C[C@H](COc1ccc(C(C)(C)C)cc1)OC[C@@H](C)O[S@@](=O)OCCCl 31623251 RNLHIRMFNJWZSE-KDCSIKNMSA-N 392.945 4.007 50 30 GIGC N#CCC(=O)N/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 1048285 QYFLJVIBEZHGEG-KTZMUZOWSA-N 389.255 4.348 50 30 GIGC CC(C)Oc1cccc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c1 5977180 ACVRHQOCBWQOJB-LDADJPATSA-N 376.865 4.378 50 30 GIGC Cc1onc(-c2ccccc2Cl)c1C(=O)NNc1cccc(C(F)(F)F)n1 3129613 AZHKJGYVCAEITF-UHFFFAOYSA-N 396.756 4.474 50 30 GIGC CO[C@H]1c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2[C@@H]1Br 5764485 IRFSYPWIHGNEAN-CORSCNNSSA-N 381.310 4.128 50 30 GIGC O=C(NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1)c1ccccc1 1047704 ZBADYBKPDJJDAV-UHFFFAOYSA-N 391.210 4.454 50 30 GIGC O=C(N/N=C/c1ccc(Cl)cc1)c1cc2cc(OC(F)(F)F)ccc2[nH]1 1040038 AUUVYGBLIQCGTO-LSFURLLWSA-N 381.741 4.484 50 30 GIGC O=C(C[C@@H](c1cccc(Cl)c1)n1cccc1)NN=Cc1ccc2c(c1)OCO2 8382199 INFWSGRITVBSIS-SFHVURJKSA-N 395.846 4.000 50 30 GIGC COc1ccc(NNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1 1032660 RUVMGPPGNGPLHQ-UHFFFAOYSA-N 375.787 4.208 50 30 GIGC CCN(C(=O)[C@H](Cl)N1CCCC[C@H]1C)[C@@H](C)COc1ccc(C)cc1C 604934906 VRLCYPVPAJIRLB-WSTZPKSXSA-N 380.960 4.359 50 30 GIGC CC(=O)N1c2ccccc2C(=O)[C@@]1(Cl)[C@H](Cl)c1cccc([N+](=O)[O-])c1 39123877 DRLZTBLQCVFUEA-NVXWUHKLSA-N 379.199 4.059 50 30 GIGC CC(C)(C)c1cc2nc(C(F)(F)F)cc(NNC(=O)Nc3ccccc3)n2n1 4362586 FHCGTFXRUIWVDI-UHFFFAOYSA-N 392.385 4.194 50 30 GIGC O=C(NNc1c(Cl)cc(Cl)cc1Cl)NC(=O)c1ccccc1F 1040690 IKMYVBPWQLVSFS-UHFFFAOYSA-N 376.602 4.252 50 30 GIGC C/C(=N\NC(=O)Cn1c2ccccc2c2nc3ccccc3nc21)c1ccccc1 38818328 MKDQHTFSZIKHNG-JVWAILMASA-N 393.450 4.278 50 30 GIGC BrCc1cc(I)cc(CBr)c1 146004389 GMAQAYJAXIDDAH-UHFFFAOYSA-N 389.856 4.081 50 30 GIGC in-vitro O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1cccs1 4334760 SZJOTVUJFHSVOB-UDWIEESQSA-N 378.482 4.426 50 30 GIGC CC(C)Cc1ccc([C@@H](C)C(=O)NNC(=O)c2ccccc2C(F)(F)F)cc1 1046590 JBEWSGSYMMHEOP-CQSZACIVSA-N 392.421 4.469 50 30 GIGC CN(C)C=NC1=C(C#N)[C@@H](c2ccc3c(c2)OCO3)c2ccc3ccccc3c2O1 254294396 VBGLDLBXDBIYMZ-QFIPXVFZSA-N 397.434 4.418 50 30 GIGC CCN(C[C@@H](O)CCl)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1 31373885 DFLFULOEUOENOW-RUWSDDDDSA-N 383.861 4.201 50 30 GIGC CO[C@H]1c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2[C@H]1Br 96341912 IRFSYPWIHGNEAN-GACKGRKASA-N 381.310 4.128 50 30 GIGC Cc1ccc(NC(=S)NNC(=O)c2sc3ccccc3c2Cl)cc1 1026719 BJJOBBOCQLGUJC-UHFFFAOYSA-N 375.906 4.495 50 30 GIGC N#C/C(NCc1ccccc1Cl)=C(\C#N)NCc1c(F)cccc1Cl 20432625 BJNIJHBSHHJXSU-ZCXUNETKSA-N 375.234 4.271 50 30 GIGC CCOC(=O)NN(C(=O)OCC)C1=C[C@H](c2ccccc2)Oc2ccccc21 2145957 FCSARWQPEIMTBP-LJQANCHMSA-N 382.416 4.281 50 30 GIGC Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)sc(=S)n1-c1ccccc1 1033698 VFJOXPGYHJYBEL-KEBDBYFISA-N 388.905 4.268 50 30 GIGC