smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCC[C@@H](C)COc1ccc(N)cc1 14630115 FGSDHKXYJLPGEH-SNVBAGLBSA-N 193.290 3.084 10 40 AGCB in-vitro c1ccc(/N=N\c2ccc[nH]2)cc1 104092133 AVOVOVHRXURMSS-SEYXRHQNSA-N 171.203 3.430 10 40 AGCB CC(=S)CSc1ccccc1 143685626 HVMGROAGBKAUQJ-UHFFFAOYSA-N 182.313 3.169 10 40 AGCB Cc1cccc(Oc2ccc(N)cc2)c1 335309 GYVLOVTVJKXIGZ-UHFFFAOYSA-N 199.253 3.370 10 40 AGCB c1ccc(/N=N/c2ccccn2)cc1 5331570 QWLSHZKQRSNZKL-BUHFOSPRSA-N 183.214 3.497 10 40 AGCB CCN(CC)/N=N/c1ccccc1 17721679 JHPQXSWFRNIFCC-VAWYXSNFSA-N 177.251 3.027 10 40 AGCB Oc1ccccc1/N=N/c1ccc[nH]1 5583542 FLDNAVQBEWUPNY-OUKQBFOZSA-N 187.202 3.136 10 40 AGCB CC1(C)[C@H]2CC[C@]1(C)CC2=S 2023132 SKEQOMRGTLUDPW-OIBJUYFYSA-N 168.305 3.203 10 40 AGCB CC(C)c1ccc(C(C)C)c(O)c1O 1621009 GSYRNBLFBPODTD-UHFFFAOYSA-N 194.274 3.345 10 40 AGCB CC(=S)Cc1cccc(Cl)c1 228976727 VJRXLIIQNAWIEG-UHFFFAOYSA-N 184.691 3.272 10 40 AGCB Cc1ccc2c(c1)C(=S)CCS2 228950714 WRMFAYSMZZXARY-UHFFFAOYSA-N 194.324 3.209 10 40 AGCB [N-]=[N+]=NCc1ccc2ncccc2c1 37206913 HERBLQFSKZLXKA-UHFFFAOYSA-N 184.202 3.045 10 40 AGCB in-vitro CC1(C)[C@@H]2CC[C@]1(C)C(=S)C2 100536063 AAADKYXUTOBAGS-GMSGAONNSA-N 168.305 3.203 10 40 AGCB CCCC/N=N/Nc1ccccc1 17837024 DKACJJZOUYNKIM-UHFFFAOYSA-N 177.251 3.266 10 40 AGCB Oc1ccc(/N=N/c2ccncc2)cc1 39390999 BCBHUOGPSRNKLW-BUHFOSPRSA-N 199.213 3.203 10 40 AGCB c1ccc(/N=N/c2ccc[nH]2)cc1 18021302 AVOVOVHRXURMSS-OUKQBFOZSA-N 171.203 3.430 10 40 AGCB Cc1ccc(/N=N/c2ncc[nH]2)cc1 71404336 LOIZASNBZZOZHA-BUHFOSPRSA-N 186.218 3.134 10 40 AGCB Cc1ccc(-n2c(C)ccc2C)cc1 2285903 SWIUPUUNVWDJED-UHFFFAOYSA-N 185.270 3.403 10 40 AGCB Cc1c[nH]c(/N=N/c2ccccc2)n1 17301401 UUDXRZFRPOKNDK-BUHFOSPRSA-N 186.218 3.134 10 40 AGCB COc1ccccc1C(C)(C)N=[N+]=[N-] 57218644 XKEFVSIIMSTLBS-UHFFFAOYSA-N 191.234 3.241 10 40 AGCB in-vitro Cc1cccc(-n2c(C)ccc2C)c1 1100171 CLWZTXHNHAJBQD-UHFFFAOYSA-N 185.270 3.403 10 40 AGCB [N-]=[N+]=NC1C2CC3CC(C2)CC1C3 5566587 DBMHNOXGUUDEPE-UHFFFAOYSA-N 177.251 3.121 10 40 AGCB CC(=S)/C=C/c1cccs1 83261592 UDVAGEHCCWISFM-SNAWJCMRSA-N 168.286 3.151 10 40 AGCB Cc1cc(C)c(CN=[N+]=[N-])c(C)c1 39116592 QZRDSVMEBMBTKU-UHFFFAOYSA-N 175.235 3.422 10 40 AGCB in-vitro c1csc(SCc2ccoc2)n1 4265733 UFCQNBYGWAHPQS-UHFFFAOYSA-N 197.284 3.028 10 40 AGCB CC(C)(Cl)/N=N/C(C)(C)Cl 17001429 OENGLXLUGBDTES-MDZDMXLPSA-N 183.082 3.388 10 40 AGCB O/N=N/c1ccc(-c2ccccc2)cn1 12951814 OBLZPTDQYCPOHJ-UHFFFAOYSA-N 199.213 3.222 10 40 AGCB COc1c(C)cc(C)cc1C(C)=S 228949639 ILJZHQYYHAXAKL-UHFFFAOYSA-N 194.299 3.050 10 40 AGCB [N-]=[N+]=NCCCCCCCCCCN 199748138 TZMPUETYXIVGHW-UHFFFAOYSA-N 198.314 3.376 10 40 AGCB Cc1ccc(N/N=N/C(C)C)cc1 2522764 AGDYKCPGMDASQO-UHFFFAOYSA-N 177.251 3.183 10 40 AGCB CCCC(=S)c1ccc(OC)cc1 228918389 JRSGYEQEGQATMV-UHFFFAOYSA-N 194.299 3.213 10 40 AGCB Cc1ccc(Cn2c(C)ccc2C)cc1 8729265 OCKLSLNADYLNNG-UHFFFAOYSA-N 199.297 3.462 10 40 AGCB CC(C)(C)/N=N/C(C)(C)C 16322845 GKCPCPKXFGQXGS-MDZDMXLPSA-N 142.246 3.036 10 40 AGCB CC1(C)[C@@H]2CC[C@]1(C)CC2=S 100716692 SKEQOMRGTLUDPW-GMSGAONNSA-N 168.305 3.203 10 40 AGCB CC(=S)CSc1ccc(C)cc1 228943636 ZBTPOSKDQGCPMW-UHFFFAOYSA-N 196.340 3.477 10 40 AGCB CCN(CC)/N=N\c1ccccc1 104127123 JHPQXSWFRNIFCC-QXMHVHEDSA-N 177.251 3.027 10 40 AGCB Fc1ccc2c(c1)C(=S)CCS2 228956551 JHVQBQIIFZMUIG-UHFFFAOYSA-N 198.287 3.040 10 40 AGCB CN(C)c1ccc(C=C2C=CC=C2)cc1 1730570 FIXQBRDVPNLSGD-UHFFFAOYSA-N 197.281 3.262 10 40 AGCB CC(C)(Cl)/N=N\C(C)(C)Cl 104148853 OENGLXLUGBDTES-KTKRTIGZSA-N 183.082 3.388 10 40 AGCB CCC(=S)c1ccc(Cl)cc1 221405779 WWUMRFICQHDRSR-UHFFFAOYSA-N 184.691 3.468 10 40 AGCB CC(=S)c1cccc(Cl)c1F 228976409 ISYGSFQCDGELCN-UHFFFAOYSA-N 188.654 3.217 10 40 AGCB Cc1c[nH]c(/N=N\c2ccccc2)n1 102873198 UUDXRZFRPOKNDK-YPKPFQOOSA-N 186.218 3.134 10 40 AGCB [N-]=[N+]=NC/C=C/c1ccccc1 42390394 VKGXVGRJSAWWRA-QPJJXVBHSA-N 159.192 3.010 10 40 AGCB [N-]=[N+]=NCCOc1ccc(Cl)cc1 42390545 DUNBKTYVZYEXMA-UHFFFAOYSA-N 197.625 3.029 10 40 AGCB CC1(C)[C@H]2CC[C@@]1(C)C(=S)C2 100018518 AAADKYXUTOBAGS-XVKPBYJWSA-N 168.305 3.203 10 40 AGCB CC[Si](CC)(CC)N=[N+]=[N-] 195764947 MEGROZMJHSAQKL-UHFFFAOYSA-N 157.293 3.302 10 40 AGCB S=C(c1ccccc1)C1CCC1 228960324 QADZHFAZXFSCGK-UHFFFAOYSA-N 176.284 3.205 10 40 AGCB CCC[C@H](C)COc1ccc(N)cc1 14630117 FGSDHKXYJLPGEH-JTQLQIEISA-N 193.290 3.084 10 40 AGCB in-vitro [N-]=[N+]=NCCCCCCCCCCO 6620297 VSOCJQSZRBCJET-UHFFFAOYSA-N 199.298 3.410 10 40 AGCB in-vitro [N-]=[N+]=NCc1cccc2cccnc12 37206914 CSNBVUNMDWVXCJ-UHFFFAOYSA-N 184.202 3.045 10 40 AGCB CC(C)(C)/N=N\C(C)(C)C 100234573 GKCPCPKXFGQXGS-KTKRTIGZSA-N 142.246 3.036 10 40 AGCB CC1(C)[C@H]2CC[C@@]1(C)CC2=S 100716697 SKEQOMRGTLUDPW-XVKPBYJWSA-N 168.305 3.203 10 40 AGCB CC1(C)[C@H]2CC[C@]1(C)C(=S)C2 2028345 AAADKYXUTOBAGS-OIBJUYFYSA-N 168.305 3.203 10 40 AGCB [N-]=[N+]=NCc1cccc(Cl)c1 34329748 WYFWUPTWYUKGQM-UHFFFAOYSA-N 167.599 3.150 10 40 AGCB in-vitro Cc1ccc(CN=[N+]=[N-])cc1C 49669039 FIQKVZVSSPDKIS-UHFFFAOYSA-N 161.208 3.114 10 40 AGCB Nc1ccc(CC2CCCC2)cc1 34075880 HLGGEQDQQGRVQY-UHFFFAOYSA-N 175.275 3.002 10 40 AGCB Nc1ccc(NC2CCCCC2)cc1 8701104 UZARQBVTRHEUOB-UHFFFAOYSA-N 190.290 3.013 10 40 AGCB in-vitro CC(C)CSCCCN=[N+]=[N-] 42416415 JCASRBPJNPLSCL-UHFFFAOYSA-N 173.285 3.076 10 40 AGCB in-vitro C[N+](C)=NC1CCC(C(C)(C)C)CC1 1582096 OEYCKRRJXXNVEI-UHFFFAOYSA-N 197.346 3.316 10 40 AGCB C1=C(N2CCCCC2)Cc2ccccc21 55120950 VIZQUAMFAFOSLS-UHFFFAOYSA-N 199.297 3.070 10 40 AGCB Cc1ccc(CN=[N+]=[N-])c(C)c1 72333114 GMLQWYPWXTZLDR-UHFFFAOYSA-N 161.208 3.114 10 40 AGCB CC1(C)[C@@H]2CC[C@@]1(C)CC2=S 2023135 SKEQOMRGTLUDPW-XCBNKYQSSA-N 168.305 3.203 10 40 AGCB CCC/N=N/Nc1ccc(C)cc1 2391036 IWQQNPRIJQLWFE-UHFFFAOYSA-N 177.251 3.184 10 40 AGCB CC(=S)c1cc(C)ccc1C 228969822 YRAYWMBQMYEBIQ-UHFFFAOYSA-N 164.273 3.041 10 40 AGCB CC1(C)CCC(=S)c2ccccc21 228969745 FCKHUZXIMDTEFS-UHFFFAOYSA-N 190.311 3.476 10 40 AGCB