smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features [N-]=[N+]=N[C@@H]1CCc2cccnc21 202539890 COZMHNIKIDPUGJ-SSDOTTSWSA-N 160.180 2.379 10 30 AECC C1=NC(/N=N/c2ccccc2)N=C1 38613261 AATQMLPKWSGOSB-OUKQBFOZSA-N 172.191 2.209 10 30 AECC C=C(O)c1ccc(N(C)C)cc1 100221309 UGECKMNNZKORIT-UHFFFAOYSA-N 163.220 2.281 10 30 AECC C[C@@H](N=[N+]=[N-])c1ccncc1 147876084 JDVNCEZHAFDXOB-ZCFIWIBFSA-N 148.169 2.453 10 30 AECC [N-]=[N+]=N[C@@H]1c2ccccc2CC[C@H]1O 196171844 RZCKAELSUMZHGZ-NXEZZACHSA-N 189.218 2.345 10 30 AECC [N-]=[N+]=N[C@@H]1C=CCCC1 34598870 KKAWZKUTSDQAJT-ZCFIWIBFSA-N 123.159 2.405 10 30 AECC Cc1c(Cl)ccc(O)c1O 5765000 IRYAHOGVOVVMOG-UHFFFAOYSA-N 158.584 2.060 10 30 AECC C[C@@H](N=[N+]=[N-])c1cccnc1 149883911 RFGGVMSMTOSPBR-ZCFIWIBFSA-N 148.169 2.453 10 30 AECC in-vitro [N-]=[N+]=NC[C@H]1COc2ccccc2O1 34729635 AOQZJEWCWSLOCI-ZETCQYMHSA-N 191.190 2.137 10 30 AECC N#CN=Nc1ccccc1 606524994 QGWQTKPYQSONBC-UHFFFAOYSA-N 131.138 2.251 10 30 AECC [N-]=[N+]=NCc1ccc([S@](=O)O)cc1 675061148 BOZCWKXVROYMEV-UHFFFAOYSA-N 197.219 2.078 10 30 AECC [N-]=[N+]=NCc1cnoc1C1CC1 700807484 IGXLRLHESZOCRI-UHFFFAOYSA-N 164.168 2.362 10 30 AECC [N-]=[N+]=NC[C@H]1CC[C@H](C(=O)O)CC1 242495516 GHESGHFIJJMDIU-LJGSYFOKSA-N 183.211 2.188 10 30 AECC CO[C@@H]1CCCC[C@H]1N=[N+]=[N-] 140395027 DKYOGNQCSUTQSS-RNFRBKRXSA-N 155.201 2.254 10 30 AECC CN=Nc1ccccc1 256161393 SHHIUWFOBYRJAM-UHFFFAOYSA-N 120.155 2.400 10 30 AECC [N-]=[N+]=NCC1CCC2(CC1)OCCO2 238589351 WDTHRHJEZUHDPO-UHFFFAOYSA-N 197.238 2.230 10 30 AECC CCCCNc1ccc(N)cc1 20382646 PPPNUSFRWJVHQB-UHFFFAOYSA-N 164.252 2.481 10 30 AECC Cc1cc(O)c(O)c(Cl)c1C 34111575 FRAFQBHSRUCAFR-UHFFFAOYSA-N 172.611 2.368 10 30 AECC COC(=O)[C@@H]1CCC[C@@H](N=[N+]=[N-])C1 35874438 RTERVUWKTWCAJP-RNFRBKRXSA-N 183.211 2.029 10 30 AECC C[Si](C)(CN=[N+]=[N-])c1ccccc1 238456673 BIVOPHVFJUZHDO-UHFFFAOYSA-N 191.310 2.452 10 30 AECC [N-]=[N+]=NCc1cc(C(F)F)on1 536949659 FYEFHSMVPWJENU-UHFFFAOYSA-N 174.110 2.423 10 30 AECC Cc1nc(C)c(CN=[N+]=[N-])o1 201954716 ZNYLUBQSVYZMBE-UHFFFAOYSA-N 152.157 2.102 10 30 AECC Nc1ccc(O[C@H]2CC2(F)F)cc1 34134983 PKCTYIDSOQHYGB-QMMMGPOBSA-N 185.173 2.055 10 30 AECC C[C@H](N)c1ccc(Cl)cc1O 75067677 NLERKJSLFROAFM-YFKPBYRVSA-N 171.627 2.065 10 30 AECC CC(=[N+]=[N-])[C@H](C)/C(C)=C/Cl 39136685 SKAAUGLHLBJYAP-BMMSZFGTSA-N 158.632 2.456 10 30 AECC COC(=O)/N=N/C(=O)OC(C)(C)C 221681138 SHGMXVAFAFDOOE-CMDGGOBGSA-N 188.183 2.140 10 30 AECC C[C@H](N=[N+]=[N-])c1ccccn1 144628242 YSXVHBJITPSGEP-LURJTMIESA-N 148.169 2.453 10 30 AECC CC[C@](C)(O)/N=N/C(C)(C)C 5923580 MNRAEINKZAECEF-VPOJCXOPSA-N 158.245 2.356 10 30 AECC [N-]=[N+]=NC1(C(F)(F)F)CC1 238852814 HFOGDDLXJRMXMN-UHFFFAOYSA-N 151.091 2.392 10 30 AECC Cc1cc(O)c(O)c(C)c1C 138354132 DEIKGXRMQUHZJD-UHFFFAOYSA-N 152.193 2.023 10 30 AECC C[C@@H](N=[N+]=[N-])c1ccccn1 144628435 YSXVHBJITPSGEP-ZCFIWIBFSA-N 148.169 2.453 10 30 AECC [N-]=[N+]=N[C@H]1C=CCCC1 34598869 KKAWZKUTSDQAJT-LURJTMIESA-N 123.159 2.405 10 30 AECC [N-]=[N+]=NCCc1ccc(O)cc1 196337798 GZAPPTHNMZFARH-UHFFFAOYSA-N 163.180 2.245 10 30 AECC CC(C)(C)n1cc(CN=[N+]=[N-])cn1 306927133 SESYKRVSGMDENX-UHFFFAOYSA-N 179.227 2.448 10 30 AECC [N-]=[N+]=NC[C@@H]1COc2ccccc2O1 34729638 AOQZJEWCWSLOCI-SSDOTTSWSA-N 191.190 2.137 10 30 AECC CC(C)(C)OC(=O)[C@H]1C[C@H](N=[N+]=[N-])C1 716268919 SBPRPFYYGAIDRJ-LJGSYFOKSA-N 197.238 2.417 10 30 AECC CC(C)N(C)Cc1ccc(N)cc1 22177181 INJQJBXWIQJXNG-UHFFFAOYSA-N 178.279 2.109 10 30 AECC Nc1ccc(O[C@@H]2CC2(F)F)cc1 34134981 PKCTYIDSOQHYGB-MRVPVSSYSA-N 185.173 2.055 10 30 AECC Cc1cc(O)c(CN)c(C)c1Cl 29218520 ZMZDPOSNBZDLGY-UHFFFAOYSA-N 185.654 2.121 10 30 AECC Nc1ccccc1NC1CCC1 52207392 JNCPBZZSGYTMKL-UHFFFAOYSA-N 162.236 2.233 10 30 AECC CC(=S)C(C)(C)C 39234183 LWSJNLRUAMILDX-UHFFFAOYSA-N 116.229 2.422 10 30 AECC COC(=O)[C@H]1CCC[C@H](N=[N+]=[N-])C1 201464803 RTERVUWKTWCAJP-BQBZGAKWSA-N 183.211 2.029 10 30 AECC [N-]=[N+]=NCCc1ccc(N)cc1 34448685 XLZFSDDFPPNJLS-UHFFFAOYSA-N 162.196 2.122 10 30 AECC CN(c1ccncc1)c1ccc(N)cc1 2524455 CQOXJJMNEPQCMZ-UHFFFAOYSA-N 199.257 2.432 10 30 AECC [N-]=[N+]=NCc1ccccc1O 34273268 XHXUIKWUADCUSH-UHFFFAOYSA-N 149.153 2.203 10 30 AECC Cc1ccc(CN=[N+]=[N-])o1 42390490 IVUPASKWTICFMY-UHFFFAOYSA-N 137.142 2.398 10 30 AECC in-vitro [N-]=[N+]=NCC1C[C@@H]2C[C@H]2C1 306948208 SBNVFBIRTVNPPW-RNFRBKRXSA-N 137.186 2.343 10 30 AECC [N-]=[N+]=NCc1cccc(O)c1 87179146 GNSOPDGCCPNWRU-UHFFFAOYSA-N 149.153 2.203 10 30 AECC [N-]=[N+]=NCc1ccccc1N 39192361 QFTMXSZSUNUHAU-UHFFFAOYSA-N 148.169 2.079 10 30 AECC CC[C@@](C)(O)/N=N/C(C)(C)C 5954650 MNRAEINKZAECEF-KGSKPCQNSA-N 158.245 2.356 10 30 AECC Cc1cccc(CCN=[N+]=[N-])n1 306847857 KOYUYXISNXGGPV-UHFFFAOYSA-N 162.196 2.243 10 30 AECC COC(=O)[C@@H]1CCC[C@H](N=[N+]=[N-])C1 201464770 RTERVUWKTWCAJP-RQJHMYQMSA-N 183.211 2.029 10 30 AECC [N-]=[N+]=NCc1ccc(F)cn1 202622282 VGKIMWSRNNVSTA-UHFFFAOYSA-N 152.132 2.031 10 30 AECC C[C@H](CN=[N+]=[N-])c1ccccn1 390822206 TYIPPAZYFACEAK-SSDOTTSWSA-N 162.196 2.495 10 30 AECC c1cncc(N=Nc2ncc[nH]2)c1 394593894 XUAQLSNBADJZKE-UHFFFAOYSA-N 173.179 2.220 10 30 AECC [N-]=[N+]=NC(F)(F)C(F)(F)F 1857787591 YMKCLASCLZKEFR-UHFFFAOYSA-N 161.033 2.452 10 30 AECC COC(=O)c1cccc(CN=[N+]=[N-])c1 36420283 GODLXLJGPJGHMO-UHFFFAOYSA-N 191.190 2.284 10 30 AECC [N-]=[N+]=NCCn1cnc2ccccc21 42416085 OTHSIBYYPPIMQY-UHFFFAOYSA-N 187.206 2.347 10 30 AECC CN(C)c1ccc(-c2ncc[nH]2)cc1 41203962 HLOPNZKCICJGDT-UHFFFAOYSA-N 187.246 2.143 10 30 AECC [N-]=[N+]=NCCC(F)(F)F 70914474 VJQRJIDOINEWCO-UHFFFAOYSA-N 139.080 2.249 10 30 AECC [N-]=[N+]=NCC1CC=CC1 220489330 LRQXOGCBQYRCMZ-UHFFFAOYSA-N 123.159 2.263 10 30 AECC Oc1ccc(Cl)c(Cl)c1O 2014248 HFSXRRTUWAPWSJ-UHFFFAOYSA-N 179.002 2.405 10 30 AECC in-vitro CCC/N=N/CCC 5819431 LQCYZZANGSLXDJ-BQYQJAHWSA-N 114.192 2.259 10 30 AECC [N-]=[N+]=NCc1ccc(O)cc1 87179149 FHYZDEQNOHSNOB-UHFFFAOYSA-N 149.153 2.203 10 30 AECC C=Cc1ccc(N2CC2)cc1 39079412 JGOMPHMQQDNPFP-UHFFFAOYSA-N 145.205 2.150 10 30 AECC COC(=O)[C@H]1CCC[C@@H](N=[N+]=[N-])C1 201464837 RTERVUWKTWCAJP-NKWVEPMBSA-N 183.211 2.029 10 30 AECC Cc1cc(O)c(O)c(Cl)c1 62235582 SVNSFVRPGDZCMV-UHFFFAOYSA-N 158.584 2.060 10 30 AECC in-vitro CCc1nc(C)c(CN=[N+]=[N-])o1 238856148 VBVVANRGFWEIAB-UHFFFAOYSA-N 166.184 2.356 10 30 AECC in-vitro Cc1nc(CN=[N+]=[N-])cs1 42390419 DZFOJPRDWBZEBK-UHFFFAOYSA-N 154.198 2.262 10 30 AECC CC1(C)CCc2cc(O)c(O)cc21 33638481 WITVSXXDJMKFFE-UHFFFAOYSA-N 178.231 2.322 10 30 AECC CC[C@H](C)c1cc(O)c(O)c(O)c1 32191991 HCJPMTKNALLGJE-LURJTMIESA-N 182.219 2.317 10 30 AECC [N-]=[N+]=NCc1cn2ccccc2n1 42390322 RKCBWMGEMVBYBF-UHFFFAOYSA-N 173.179 2.145 10 30 AECC in-vitro C/N=N/Nc1cccc([N+](=O)[O-])c1 95934723 MBPWPKALLCRCBL-UHFFFAOYSA-N 180.167 2.004 10 30 AECC [N-]=[N+]=NC[C@@H](O)Cc1cccc(F)c1 238857088 YBNCGNIDWICSHS-VIFPVBQESA-N 195.197 2.039 10 30 AECC in-vitro [N-]=[N+]=NCCOC1CCSCC1 685945522 LZEQKKSFLIAYNP-UHFFFAOYSA-N 187.268 2.209 10 30 AECC C1=C\N=C\Cn2cccc2/C=C/1 307440314 XHFLYXSLDQQWPR-WHUUMFPDSA-N 158.204 2.099 10 30 AECC CC(=S)C(C)C 113887905 DEZOGQOLYFTMTB-UHFFFAOYSA-N 102.202 2.032 10 30 AECC [N-]=[N+]=N[C@H]1CCc2cccnc21 202539909 COZMHNIKIDPUGJ-ZETCQYMHSA-N 160.180 2.379 10 30 AECC Cc1ccc([C@H](O)CN=[N+]=[N-])cc1 34770531 RNZBTHFXINDRDG-SECBINFHSA-N 177.207 2.339 10 30 AECC in-vitro CC(C)(C)/N=N/C1(O)CCCC1 5350826 KTYBPHCWSCRLKK-ZHACJKMWSA-N 170.256 2.500 10 30 AECC CC(C)(N)c1ccc(Cl)cc1O 82878749 AMJBJWGODYJJJZ-UHFFFAOYSA-N 185.654 2.239 10 30 AECC CC1(C)CN(c2ccc(N)cc2)C1 86678146 RUZVATLMZVRTDQ-UHFFFAOYSA-N 176.263 2.115 10 30 AECC [N-]=[N+]=NCC(F)(F)C(F)F 196282044 CDMWKAMPYXSCJY-UHFFFAOYSA-N 157.070 2.197 10 30 AECC [N-]=[N+]=NC[C@H]1C[C@@H]2C[C@@H]2C1 306948207 SBNVFBIRTVNPPW-KVSKUHBBSA-N 137.186 2.343 10 30 AECC CC(=[N+]=[N-])[C@@H](C)/C(C)=C/Cl 39136684 SKAAUGLHLBJYAP-OVCGOVNKSA-N 158.632 2.456 10 30 AECC CC[C@@H](C)c1cc(O)c(O)c(O)c1 32191990 HCJPMTKNALLGJE-ZCFIWIBFSA-N 182.219 2.317 10 30 AECC N#CN/N=N/c1ccccc1Cl 38647808 YHBQBRUPXPUFFY-UHFFFAOYSA-N 180.598 2.409 10 30 AECC COc1ccccc1[C@@H](O)CN=[N+]=[N-] 75456914 CEGMNQULKCBXGP-QMMMGPOBSA-N 193.206 2.039 10 30 AECC [N-]=[N+]=NCc1nc2ccccc2[nH]1 42390778 APIBGQDLQSXNOW-UHFFFAOYSA-N 173.179 2.373 10 30 AECC in-vitro [N-]=[N+]=NCc1cc(C2CC2)no1 616582231 IQQXCFKMPDVKFP-UHFFFAOYSA-N 164.168 2.362 10 30 AECC C=C(C=S)C(=O)Oc1ccccc1 114061932 DHWIHTVUWHUQOP-UHFFFAOYSA-N 192.239 2.148 10 30 AECC [N-]=[N+]=NC[C@@H]1C[C@H]1C(F)(F)F 306950853 BZGPHOCQODAPFW-IUYQGCFVSA-N 165.118 2.495 10 30 AECC CCOC(=O)N=Nc1ccccn1 308130231 IESKTPMQWNMZPR-UHFFFAOYSA-N 179.179 2.322 10 30 AECC [N-]=[N+]=NC1(C(F)F)CC1 238857269 YMFVPMLPWBVZFH-UHFFFAOYSA-N 133.101 2.094 10 30 AECC C[C@@H](CN=[N+]=[N-])c1ccccn1 390822207 TYIPPAZYFACEAK-ZETCQYMHSA-N 162.196 2.495 10 30 AECC CC(C)(C)CN=[N+]=[N-] 196778255 TUMDKSIKQMCKBL-UHFFFAOYSA-N 113.164 2.343 10 30 AECC [N-]=[N+]=NCC1C[C@H]2C[C@@H]2C1 306948206 SBNVFBIRTVNPPW-BQBZGAKWSA-N 137.186 2.343 10 30 AECC Cc1ccc(Cl)c(O)c1O 34611650 PHSAYWCOUVKVHB-UHFFFAOYSA-N 158.584 2.060 10 30 AECC in-vitro CC(C)(C)N=[N+]=[N-] 5352729 POPVVAJDCXHXJR-UHFFFAOYSA-N 99.137 2.095 10 30 AECC [N-]=[N+]=NCCCCF 238681531 QVZDOKNWDIGOII-UHFFFAOYSA-N 117.127 2.046 10 30 AECC [N-]=[N+]=NCC1CC(F)(F)C1 307093690 BCOCPWXGFZECLQ-UHFFFAOYSA-N 147.128 2.342 10 30 AECC [N-]=[N+]=NCc1ccc2c(c1)OCO2 42390587 QSHUJEPDPWZZCW-UHFFFAOYSA-N 177.163 2.226 10 30 AECC in-vitro [N-]=[N+]=NC[C@H](O)Cc1cccc(F)c1 238857087 YBNCGNIDWICSHS-SECBINFHSA-N 195.197 2.039 10 30 AECC in-vitro CCOP(=O)(N=[N+]=[N-])OCC 32134902 UCOJJXSOXHUJJY-UHFFFAOYSA-N 179.116 2.478 10 30 AECC