smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1 1039653 ZUMODVDCULNIAU-UHFFFAOYSA-N 381.232 3.095 50 30 GGGC O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1[N+](=O)[O-] 1048520 DVSZSRFDAUHHAW-UHFFFAOYSA-N 384.339 3.245 50 30 GGGC O=C(CCc1ccc(O)cc1)NNC(=S)Nc1cccc(C(F)(F)F)c1 1026792 CMPRJNYPWIMARQ-UHFFFAOYSA-N 383.395 3.361 50 30 GGGC CCCCC(C(=O)N/N=C/c1cccs1)C(=O)N/N=C/c1cccs1 3119327 FYZCVRRUFXGICA-GDAWTGGTSA-N 376.507 3.216 50 30 GGGC C[N+](C)(C)C[C@@H](O)COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C 198035761 FUSBRWXPFBLLTL-MRXNPFEDSA-N 396.773 3.235 50 30 GGGC O=C(N/N=C/c1c(Cl)cccc1Cl)c1nc(-c2ccc([N+](=O)[O-])o2)no1 1047297 BXYZDLGISGPHFM-UBKPWBPPSA-N 396.146 3.309 50 30 GGGC CNC(=O)NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1 1039460 ZCIPNALNANWOMC-UHFFFAOYSA-N 378.763 3.056 50 30 GGGC Cc1nn(CC(=O)N/N=C/c2c(F)cccc2Cl)c(C)c1Br 1037417 TUTRIWDUOCVGHH-NGYBGAFCSA-N 387.640 3.205 50 30 GGGC CC(C)C(=O)NNC(=O)c1csc(-c2ncc(C(F)(F)F)cc2Cl)n1 1035816 UXMWDFNBSIYEOT-UHFFFAOYSA-N 392.790 3.294 50 30 GGGC CC(C)S(=O)(=O)c1csc(C(=O)N/N=C/C(C)(C)C)c1-n1cccc1 1037627 BSZLLOCLKWHSBN-WOJGMQOQSA-N 381.523 3.483 50 30 GGGC O=C(CSCc1cccc2ccccc12)NNC(=O)c1ccc([N+](=O)[O-])cc1 4336218 IABJDNSICRHRKY-UHFFFAOYSA-N 395.440 3.442 50 30 GGGC O=C(NNC(=O)c1csc(-c2cccnc2)n1)c1cccc(C(F)(F)F)c1 1040845 XRDOFONLNWIVPG-UHFFFAOYSA-N 392.362 3.299 50 30 GGGC COc1cccc(NC2=C(C#N)C(=O)N[C@H](c3cccc(OC)c3O)S2)c1 1045533 VYXNXORVNZHJAE-SFHVURJKSA-N 383.429 3.118 50 30 GGGC CSc1cccc(NC(=O)C(=O)N/N=C/c2ccc(N(C)C)cc2Cl)c1 4344533 WOPCGTQLJUACRT-RGVLZGJSSA-N 390.896 3.217 50 30 GGGC N=C(NNC(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cn1 3137700 JHWLMNOXQLTFAJ-UHFFFAOYSA-N 376.260 3.379 50 30 GGGC C/C(=N\NC(=O)c1ccccc1)c1cccc(/C(C)=N/NC(=O)c2ccccc2)n1 17176157 YLNRZOOIJRXBLH-ZZZAPRPPSA-N 399.454 3.390 50 30 GGGC CC(C)(C)[Si](OC[C@@]12O[C@@H]1CCCC2=O)(c1ccccc1)c1ccccc1 2265351938 OFDWRAMQFQQJAF-GGAORHGYSA-N 380.560 3.454 50 30 GGGC Cc1cc(C(=O)NNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)no1 1047646 DSGBBQPTTVHQDV-UHFFFAOYSA-N 395.202 3.328 50 30 GGGC CCOC(=O)COc1ccccc1/C=C(/C#N)S(=O)(=O)c1cccs1 33384626 DJLQBYGGRNOGEV-UVTDQMKNSA-N 377.443 3.028 50 30 GGGC CC(C)(C)c1cc(C(=O)NNC(=O)c2ccccc2)n(Cc2ccccc2)n1 1047708 IPMUTIBJCWLFPM-UHFFFAOYSA-N 376.460 3.304 50 30 GGGC CC(C)(C)[Si](OC[C@@]12O[C@H]1CCCC2=O)(c1ccccc1)c1ccccc1 2265351939 OFDWRAMQFQQJAF-GMAHTHKFSA-N 380.560 3.454 50 30 GGGC CC(C)(C)OC(=O)CCCCCO[P@@](=O)(O)OCCBr 22053634 GHEJQXFKWXUVRC-UHFFFAOYSA-N 375.196 3.417 50 30 GGGC in-vitro CC(C)(C)[Si](OCC[C@H]1COC=C[C@H]1O)(c1ccccc1)c1ccccc1 198238633 LZDWRJRTXSUEKQ-SIKLNZKXSA-N 382.576 3.474 50 30 GGGC CCOC(=O)c1cnc(C(F)(F)F)nc1NNC(=O)c1ccc(Cl)cc1 1031657 PPYDXWUYSOGULF-UHFFFAOYSA-N 388.733 3.082 50 30 GGGC CC(C)(C)[Si](OC[C@]12O[C@@H]1CCCC2=O)(c1ccccc1)c1ccccc1 2265351937 OFDWRAMQFQQJAF-FYYLOGMGSA-N 380.560 3.454 50 30 GGGC Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2Oc2ccccc2)cc1 2506759 QNNZXFLBUXXQFD-UHFFFAOYSA-N 382.441 3.411 50 30 GGGC CC(C)(C)OC(=O)N1CCC2(CCO[C@@H]2CI)CC1 757223205 NAUPWGZVDFEZKD-LLVKDONJSA-N 381.254 3.228 50 30 GGGC CN(NC(=O)NC(=O)c1c(Cl)cccc1Cl)c1cccc(F)c1C#N 1040663 IIYWMQRWVWIANR-UHFFFAOYSA-N 381.194 3.495 50 30 GGGC COC1(OC)CN(C(c2ccccc2)c2ccccc2)C(=O)[C@@H]1Br 38846113 VDEFXAWITXOCLI-KRWDZBQOSA-N 390.277 3.371 50 30 GGGC COC(=O)c1sccc1N/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1 3083122 HTEXVTQDWFTJKC-FMIVXFBMSA-N 382.850 3.439 50 30 GGGC O=C(NNC(=O)c1cc(Cl)cc(Cl)c1)NC(=O)c1ccccc1Cl 3078840 SQXXNWFPNRNWAG-UHFFFAOYSA-N 386.622 3.431 50 30 GGGC CC(C)(C)[Si](OCC[C@@H]1COC=C[C@@H]1O)(c1ccccc1)c1ccccc1 199975556 LZDWRJRTXSUEKQ-KNQAVFIVSA-N 382.576 3.474 50 30 GGGC CCOC(=O)N/N=C(\CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 4334844 OPQGRRUYRPDXGD-LTGZKZEYSA-N 385.807 3.086 50 30 GGGC C[S@](=O)(=N/C=C(\C#N)S(=O)(=O)c1ccccn1)c1ccc(Cl)cc1 1037791 SGHSKVZGLDMLTN-RBNVVWFDSA-N 381.866 3.031 50 30 GGGC CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(O[Si](C)(C)C(C)(C)C)cc21 197231206 KOPCAMMFYROHPZ-UHFFFAOYSA-N 391.349 3.488 50 30 GGGC COC(=O)c1c(C)[nH]c(C)c1/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1 1039900 LOXIBOLOECRJBG-RIYZIHGNSA-N 378.837 3.410 50 30 GGGC O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cnc2n(c1=O)CCS2 1035089 BLEBSYIZZMUFEZ-UHFFFAOYSA-N 391.667 3.066 50 30 GGGC Cc1nc(-c2c(C(=O)NNC(=O)Nc3c(C)cccc3C)noc2C)cs1 1047776 BZNRCQVEKGLJNI-UHFFFAOYSA-N 385.449 3.498 50 30 GGGC N#C/C(=C\Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)cc1 1038488 JHXFGALEGJNTSF-RVDMUPIBSA-N 376.821 3.362 50 30 GGGC COc1ccc(Cl)cc1NC(=O)NNC(=O)c1cc(C)n(C(C)(C)C)n1 1028350 CZGNRGDBNDAJDB-UHFFFAOYSA-N 379.848 3.075 50 30 GGGC Cc1cc(C)cc(SCC(=O)NNC(=O)COc2ccc(C)c3c2CCC3)c1 4336049 ISRMWMGFXXHVCT-UHFFFAOYSA-N 398.528 3.419 50 30 GGGC Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)c2ccc3nccnc3c2)cc1 1035262 KWBFJFIYZDNEFK-UHFFFAOYSA-N 385.427 3.112 50 30 GGGC Cc1ccc(OCC(=O)NNC(=S)N[C@H](C)c2ccccc2)c2c1CCC2 4336040 USTFLKYCUTUYRY-OAHLLOKOSA-N 383.517 3.119 50 30 GGGC CN(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4299891 MTIWTWQRLFOFFO-UHFFFAOYSA-N 384.270 3.303 50 30 GGGC O=C(CSc1ncnc2sc3c(c12)CCCC3)N/N=C/c1cccnc1 1034573 SXJUPINOOYIEHA-LSFURLLWSA-N 383.502 3.208 50 30 GGGC CCOC(=O)c1cnc(NNC(=O)c2ccc(Cl)cc2)nc1C(F)(F)F 1027362 XGHQNPNUWLXRJO-UHFFFAOYSA-N 388.733 3.082 50 30 GGGC CN(NC(=O)NC(=O)c1c(Cl)cccc1Cl)c1ccccc1[N+](=O)[O-] 4300107 FFCGEXJTUIEPHM-UHFFFAOYSA-N 383.191 3.392 50 30 GGGC CCN1C(=O)N(CC)C(=O)C(CC)(c2ccc(O[Si](C)(C)C)cc2)C1=O 195797148 SOHHRAALXABGJT-UHFFFAOYSA-N 376.529 3.379 50 30 GGGC O=C(NNc1ccccc1C(F)(F)F)NS(=O)(=O)c1ccc(Cl)cc1 1042808 XUUWQEUQIOUZQU-UHFFFAOYSA-N 393.774 3.374 50 30 GGGC COc1cc(C(=O)NNC(=O)c2ccccc2)c(-n2c(C)ccc2C)cc1OC 1027583 IZFCWFANTTTZGO-UHFFFAOYSA-N 393.443 3.186 50 30 GGGC Cc1cccc(C(=O)NNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c1 1033212 RFRBRMDLINLKON-UHFFFAOYSA-N 384.823 3.092 50 30 GGGC COc1cc(C(F)(F)F)nc2c(C(=O)NNC(=O)c3ccccc3)scc12 1039366 BRFUQBBSSDAHOE-UHFFFAOYSA-N 395.362 3.399 50 30 GGGC O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cc2c(s1)-c1ccccc1CC2 1041509 MUYLGZRTZXTPGO-UHFFFAOYSA-N 393.424 3.497 50 30 GGGC Cc1cccc(-n2cnc(C(=O)NN=Cc3ccc(Br)cc3)c2)n1 8559247 UDLPBLDQBHMFPO-UHFFFAOYSA-N 384.237 3.102 50 30 GGGC O=C(NNC(=O)c1cnccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1 1047792 XMNYFWXNRXEQAB-UHFFFAOYSA-N 393.243 3.074 50 30 GGGC CC(C)(C)[Si](OCC[C@H]1COC=C[C@@H]1O)(c1ccccc1)c1ccccc1 199975587 LZDWRJRTXSUEKQ-UGKGYDQZSA-N 382.576 3.474 50 30 GGGC Nc1ccc(Cl)cc1C(=O)NNC(=O)c1cccnc1Oc1ccccc1 4299924 OLXFWUCNPUUUJJ-UHFFFAOYSA-N 382.807 3.184 50 30 GGGC COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1OC 1043009 VPVFDPXOLXWRCZ-NTUHNPAUSA-N 398.362 3.456 50 30 GGGC O=C(N/N=C/c1ccc(F)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 4335491 OIZZYKQHGYBYPG-UHKUBQJDSA-N 377.375 3.340 50 30 GGGC Cc1ccc(OCC(=O)NNC(=S)N[C@@H](C)c2ccccc2)c2c1CCC2 4336039 USTFLKYCUTUYRY-HNNXBMFYSA-N 383.517 3.119 50 30 GGGC COc1ccc(C(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1OC 1043417 NXMJXCUVMKYMRM-UHFFFAOYSA-N 393.443 3.186 50 30 GGGC N#C/C(=C\N1CCc2ccccc21)S(=O)(=O)c1ccc(C(F)(F)F)cn1 6489808 KCQYCOYDAIPGOZ-SDNWHVSQSA-N 379.363 3.302 50 30 GGGC CCC(=O)NNC(=O)c1cc(C)n(-c2c(Cl)cc(Cl)cc2Cl)n1 1047233 DZAFBJVJPNWAHG-UHFFFAOYSA-N 375.643 3.312 50 30 GGGC O=C(Oc1ccc([N+](=O)[O-])cc1)c1csc(COc2ccc3nonc3c2)n1 3149370 XUNPRWZWQNIGTD-UHFFFAOYSA-N 398.356 3.386 50 30 GGGC CCCCNC(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1 4394984 MREMSFOWDOBZQI-UHFFFAOYSA-N 389.475 3.112 50 30 GGGC C[S@@](=O)(=N/C=C(\C#N)S(=O)(=O)c1ccccn1)c1ccc(Cl)cc1 12366982 SGHSKVZGLDMLTN-UDFXALJUSA-N 381.866 3.031 50 30 GGGC Cc1noc(-c2c(C)noc2C)c1C(=O)NNC(=O)c1c(F)cccc1Cl 1047563 GROFKPKSJNHHRL-UHFFFAOYSA-N 392.774 3.122 50 30 GGGC CSc1c(C#N)c(-c2cccs2)nn1CC(=O)N/N=C/c1cccs1 3079442 CTCUSIOIQREBIM-GIJQJNRQSA-N 387.515 3.417 50 30 GGGC COC1(OC)CN(C(c2ccccc2)c2ccccc2)C(=O)[C@H]1Br 38846114 VDEFXAWITXOCLI-QGZVFWFLSA-N 390.277 3.371 50 30 GGGC C[N+](C)(C)C[C@H](O)COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C 198035757 FUSBRWXPFBLLTL-INIZCTEOSA-N 396.773 3.235 50 30 GGGC COc1ccc(Br)cc1C=NNC(=O)c1ccc(OC)c(OC)c1 15988027 HFOONKHQMSUELL-UHFFFAOYSA-N 393.237 3.239 50 30 GGGC CS/C(NCc1cccnc1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1 20442308 OBZPJXRITOCUFM-NXVVXOECSA-N 379.894 3.354 50 30 GGGC Cc1csc2c(SCC(=O)NNC(=O)c3ccc(Cl)cc3)ncnc12 1027146 INZFMNYMRNCHAW-UHFFFAOYSA-N 392.893 3.206 50 30 GGGC CC(C)(C)[Si](OCC[C@@H]1COC=C[C@H]1O)(c1ccccc1)c1ccccc1 198238623 LZDWRJRTXSUEKQ-DENIHFKCSA-N 382.576 3.474 50 30 GGGC COc1cccc(NC2=C(C#N)C(=O)N[C@@H](c3cccc(OC)c3O)S2)c1 1045532 VYXNXORVNZHJAE-GOSISDBHSA-N 383.429 3.118 50 30 GGGC O=C(NNC(=O)c1csc(-c2cccnc2)n1)c1ccc(C(F)(F)F)cc1 1040546 NMCJCOGGXSDMJS-UHFFFAOYSA-N 392.362 3.299 50 30 GGGC O=C(NNC(=O)C1c2ccccc2Oc2ccccc21)c1cccc([N+](=O)[O-])c1 1043124 KDLLPSJYNODPAY-UHFFFAOYSA-N 389.367 3.294 50 30 GGGC Cc1nc(-c2nc(CC(=O)NNC(=O)c3ccc(Cl)cc3)cs2)cs1 1047801 GKUIFXWNRSBYJB-UHFFFAOYSA-N 392.893 3.232 50 30 GGGC Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)c2ccc3nsnc3c2)cc1 1035261 KWZVTBPVRVLBBG-UHFFFAOYSA-N 391.456 3.174 50 30 GGGC O=C(NNC(=O)c1ccc(C(F)(F)F)cc1)NC(=O)c1ccccc1Cl 3078838 XMXYUDPKXPOTBZ-UHFFFAOYSA-N 385.729 3.143 50 30 GGGC CC(C)(C)[Si](OC[C@]12O[C@H]1CCCC2=O)(c1ccccc1)c1ccccc1 2265351940 OFDWRAMQFQQJAF-JTHBVZDNSA-N 380.560 3.454 50 30 GGGC Cc1cc(C(=O)NNC(=O)Nc2ccc(C(F)(F)F)cc2)nn1C(C)(C)C 1028312 HTTSRJGBMJHODQ-UHFFFAOYSA-N 383.374 3.432 50 30 GGGC CN(NC(=O)C(Cl)(Cl)Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4299893 WBNXXICGTIJWKC-UHFFFAOYSA-N 380.537 3.451 50 30 GGGC COc1cccc(NC2=C(C#N)C(=O)N[C@H](c3ccc([N+](=O)[O-])cc3)S2)c1 1045529 XJFPUGBCRDCQKE-KRWDZBQOSA-N 382.401 3.312 50 30 GGGC Cc1c(CC(=O)NNS(=O)(=O)c2ccccc2)sc2ccc(Cl)cc12 1040555 JVBXSJUYGPFNSX-UHFFFAOYSA-N 394.905 3.415 50 30 GGGC CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C=O 35847015 ZPOOWKOQKFRKJB-AATRIKPKSA-N 377.441 3.014 50 30 GGGC in-vitro COc1ccc(NC(=S)NNC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1047838 SAYQZSCXKPGVBB-UHFFFAOYSA-N 385.367 3.225 50 30 GGGC Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1 1043407 KQHVRPDLIVDIIB-UHFFFAOYSA-N 383.473 3.026 50 30 GGGC O=C(CSc1ccccc1[N+](=O)[O-])NNC(=S)Nc1ccccc1Cl 2142139 GLNDLPYJMUWKAJ-UHFFFAOYSA-N 396.881 3.358 50 30 GGGC COc1cc(/C=N/C(C#N)=C(/C#N)NCC(C)(C)C)cc(Br)c1O 20432608 QZIIKMQWWOQYGZ-XPNSNDASSA-N 391.269 3.477 50 30 GGGC CC(=NNC(=O)COc1ccc(Cl)cc1C)C1C(=O)c2ccccc2C1=O 885090508 YYKWAOBTDHLHIX-UHFFFAOYSA-N 384.819 3.215 50 30 GGGC COc1cccc(NC2=C(C#N)C(=O)N[C@@H](c3ccc([N+](=O)[O-])cc3)S2)c1 1045528 XJFPUGBCRDCQKE-QGZVFWFLSA-N 382.401 3.312 50 30 GGGC N#CC(=CN1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 2265272103 ZMGMTESYTNDFMT-UHFFFAOYSA-N 387.892 3.301 50 30 GGGC CC(C)(C)OC(=O)N1CCC2(CCO[C@H]2CI)CC1 757223206 NAUPWGZVDFEZKD-NSHDSACASA-N 381.254 3.228 50 30 GGGC Cn1nc(C(F)(F)F)c2cc(C(=O)NN=Cc3ccc4c(c3)OCO4)sc21 254438690 CQGLEKPXQVWCDA-UHFFFAOYSA-N 396.350 3.146 50 30 GGGC Cc1nc(-c2c(C(=O)NNC(=O)c3ccc(Cl)cc3)noc2C)cs1 4394529 MVBACPJZFJDOMO-UHFFFAOYSA-N 376.825 3.143 50 30 GGGC CC(C)(C)OC(=O)n1c(B(O)O)cc2c(O[Si](C)(C)C(C)(C)C)cccc21 201301584 QHGHZAUNOQLIPO-UHFFFAOYSA-N 391.349 3.488 50 30 GGGC C[C@@H](Nc1ncc(C(F)(F)F)cc1Cl)C(=O)NNC(=O)c1ccccc1 1076145241 AJBDDLBKQBGAQI-SECBINFHSA-N 386.761 3.015 50 30 GGGC O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1cccc([N+](=O)[O-])c1 1035026 FVAGMKYOJKINCD-UHFFFAOYSA-N 384.339 3.245 50 30 GGGC O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1 1033210 HSKVRPZJBMXFDX-UHFFFAOYSA-N 395.459 3.079 50 30 GGGC