smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features [N-]=[N+]=NCc1cscn1 42295495 KPIFOLWKUTUNLM-UHFFFAOYSA-N 140.171 1.953 10 30 ADCC in-vitro CC(C)c1ccc(O)c(CN)c1 39104017 LWSPQBWZYQXFPB-UHFFFAOYSA-N 165.236 1.974 10 30 ADCC CCN1CCC[C@@H](N=[N+]=[N-])C1=O 958720349 UGWZQGJPMAUBOO-ZCFIWIBFSA-N 168.200 1.308 10 30 ADCC COC(=O)[C@@H](C)Cc1ccc(N)cc1 95348407 HKAZGLLLJSDUGU-QMMMGPOBSA-N 193.246 1.620 10 30 ADCC in-vitro CC(=O)c1cscc1O 2037219 AJDBMHRSQPGEOV-UHFFFAOYSA-N 142.179 1.656 10 30 ADCC COC(=O)C(C)(C)N=[N+]=[N-] 701523367 XRQXELZJPSQSBI-UHFFFAOYSA-N 143.146 1.248 10 30 ADCC CCN(C)Cc1ccc(N)cc1 37078226 JBOSIXUHCCUPHD-UHFFFAOYSA-N 164.252 1.721 10 30 ADCC in-vitro [N-]=[N+]=NCCCN1CCSCC1 42415845 MRNCXMBTNMTAAD-UHFFFAOYSA-N 186.284 1.736 10 30 ADCC COC(=O)N[C@H](C)CN=[N+]=[N-] 238319613 JSLYKJSBKICCAQ-SCSAIBSYSA-N 158.161 1.041 10 30 ADCC Cc1n[nH]c(C)c1CCN=[N+]=[N-] 6824972 VVUMWLYCDGIOJO-UHFFFAOYSA-N 165.200 1.879 10 30 ADCC Cc1cc(=O)[nH]c2cc(O)c(O)cc12 3944932 YAAJFTVUZYRAIU-UHFFFAOYSA-N 191.186 1.248 10 30 ADCC [N-]=[N+]=NC[C@@H]1CCC(=O)O1 34617645 ROUYWNFHYZLDLL-BYPYZUCNSA-N 141.130 1.002 10 30 ADCC in-vitro C[C@@]1(O)CCC[C@@H]1N=[N+]=[N-] 196693589 WTSASXGAIOZZOO-NTSWFWBYSA-N 141.174 1.600 10 30 ADCC CC[N+](C)(CC)CCN=[N+]=[N-] 95883560 POXCMVXHOVRKFY-UHFFFAOYSA-N 157.241 1.783 10 30 ADCC COC(=O)NCCc1ccc(N)cc1 21990923 SUZPKCFKQWHVRR-UHFFFAOYSA-N 194.234 1.167 10 30 ADCC CCOc1cccc(CN)c1O 22144648 OXMFJXAQARNVFL-UHFFFAOYSA-N 167.208 1.250 10 30 ADCC COc1ccc(N(C)CCO)cc1 38614884 MPKJAXONTJGSCI-UHFFFAOYSA-N 181.235 1.124 10 30 ADCC Cc1nc2ccc(O)c(O)c2[nH]1 45821020 GXFRFJURPHUASB-UHFFFAOYSA-N 164.164 1.283 10 30 ADCC Nc1ccc(CN2CC(F)(F)C2)cc1 584592917 DKLNKRMXLKIZFS-UHFFFAOYSA-N 198.216 1.720 10 30 ADCC CN(C)/N=N/c1cccc(C(N)=O)c1 16954539 XKCXZUQTZBASRF-VAWYXSNFSA-N 192.222 1.346 10 30 ADCC [N-]=[N+]=NC1=NOCC1 196309332 NNTSSTMCVWAVAU-UHFFFAOYSA-N 112.092 1.031 10 30 ADCC [N-]=[N+]=N[C@H]1CC[C@@H](N)CC1 306211212 QVJDWTKCHRRQHB-OLQVQODUSA-N 140.190 1.567 10 30 ADCC COC1([C@@H](CO)N=[N+]=[N-])CCC1 238854774 PHHRSBCZIYNREP-ZCFIWIBFSA-N 171.200 1.227 10 30 ADCC in-vitro [N-]=[N+]=NC[C@H](O)Cc1ccccc1 34144281 RDZHIJATXQDZPO-SECBINFHSA-N 177.207 1.900 10 30 ADCC in-vitro S=C1CN2CCC1CC2 223514538 KVVHHFBFRAYBKB-UHFFFAOYSA-N 141.239 1.082 10 30 ADCC [N-]=[N+]=NCCCOCCCN 2265385694 FIRAGCZWXVWJIR-UHFFFAOYSA-N 158.205 1.052 10 30 ADCC CC1(C)COC(=O)[C@@H]1N=[N+]=[N-] 100098880 CUPAQOABYPHYPF-BYPYZUCNSA-N 155.157 1.248 10 30 ADCC C[C@@H](N=[N+]=[N-])c1cnnn1C 334163886 UMOZTRVYKAXTHN-SCSAIBSYSA-N 152.161 1.186 10 30 ADCC in-vitro [N-]=[N+]=NC[C@H]1CC(F)(F)CO1 885271373 NUNOEIBIBAYJSV-SCSAIBSYSA-N 163.127 1.721 10 30 ADCC CN(C)N=Nc1ccc(C(N)=O)cc1 256160171 NRVPCDAKWQWYRU-UHFFFAOYSA-N 192.222 1.346 10 30 ADCC CC(C)(CN=[N+]=[N-])[N+](=O)[O-] 90755745 ZLEVKDDEHLNHSM-UHFFFAOYSA-N 144.134 1.352 10 30 ADCC O=C/C=S1\CNc2ccccc21 45238133 KFZJLYPBAXBPHY-UHFFFAOYSA-N 179.244 1.699 10 30 ADCC COC(=O)[C@@]12CC[C@@H](N=[N+]=[N-])[C@@H]1C2 2265384679 ICSDREYMROXVNP-SHYZEUOFSA-N 181.195 1.638 10 30 ADCC [O]c1ccc(Cl)c(O)c1O 100106856 VJBILTQEZGDOEF-UHFFFAOYSA-N 159.548 1.895 10 30 ADCC [N-]=[N+]=N[C@H](Cc1ccccc1)C(=O)O 103619674 DIFYSVZHVRAXAV-MRVPVSSYSA-N 191.190 1.993 10 30 ADCC in-vitro CC(C)C(=O)NCCN=[N+]=[N-] 42012084 YDCFSSSQDZUIES-UHFFFAOYSA-N 156.189 1.069 10 30 ADCC in-vitro C[C@@H]1C=NC=CC1=S 100304679 BMPKVCSCSXHEFJ-RXMQYKEDSA-N 125.196 1.591 10 30 ADCC [N-]=[N+]=NCc1ccc(N)cn1 238589031 XQICUQYHPRJTGV-UHFFFAOYSA-N 149.157 1.474 10 30 ADCC CCN1CCC[C@H](N=[N+]=[N-])C1=O 958720348 UGWZQGJPMAUBOO-LURJTMIESA-N 168.200 1.308 10 30 ADCC CC(C)(N=[N+]=[N-])C(=O)O 100140748 XETFKLCZGCAEGX-UHFFFAOYSA-N 129.119 1.160 10 30 ADCC O=C1CSC(=S)N1CC1CC1 1046008 DYFVGUYFEKQDTA-UHFFFAOYSA-N 187.289 1.257 10 30 ADCC CCOC(=O)C(F)(F)CN=[N+]=[N-] 220747299 DYLKILGZSJEIOW-UHFFFAOYSA-N 179.126 1.495 10 30 ADCC COc1ccc(C(C)(C)N)c(O)c1 75067771 SNUZAWGLYNTIIZ-UHFFFAOYSA-N 181.235 1.595 10 30 ADCC in-vitro CCc1nnc(CN=[N+]=[N-])o1 42390458 FNFONVOSPBGKBJ-UHFFFAOYSA-N 153.145 1.442 10 30 ADCC in-vitro CC1(C)COC(=O)[C@H]1N=[N+]=[N-] 100098881 CUPAQOABYPHYPF-SCSAIBSYSA-N 155.157 1.248 10 30 ADCC CC1(C)OC[C@@H](CN=[N+]=[N-])O1 8700018 PVVVCERWZQLGGT-RXMQYKEDSA-N 157.173 1.448 10 30 ADCC C[C@]1(O)CCC[C@H]1N=[N+]=[N-] 196693599 WTSASXGAIOZZOO-RITPCOANSA-N 141.174 1.600 10 30 ADCC C1=C[C@]2(CCCO2)O[C@@]12CCCO2 104400789 QVGJPFJLAOGTLJ-UWVGGRQHSA-N 182.219 1.586 10 30 ADCC [N-]=[N+]=NCCn1ccccc1=O 42416073 ULIAXQXOOBWUDY-UHFFFAOYSA-N 164.168 1.159 10 30 ADCC CCN(O)Cc1cc(N)ccc1O 96347632 PYTGNUSYXQPADV-UHFFFAOYSA-N 182.223 1.186 10 30 ADCC [N-]=[N+]=CC(=O)Cc1c[nH]c2ccccc12 238585376 JJQVEQIHZOKBRC-UHFFFAOYSA-N 199.213 1.580 10 30 ADCC Nc1cc2occc2c(O)c1O 39136519 VWECSWMEKVRUEO-UHFFFAOYSA-N 165.148 1.426 10 30 ADCC C[C@@]1(O)CCC[C@H]1N=[N+]=[N-] 196693607 WTSASXGAIOZZOO-PHDIDXHHSA-N 141.174 1.600 10 30 ADCC Cc1cc(O)cc(O)c1O 901718 GIGNQZIJYUEWTI-UHFFFAOYSA-N 140.138 1.112 10 30 ADCC in-vitro CCOC(=O)[C@@H]1CCCC1=S 32153944 MZUDKMRTKVDEOY-ZCFIWIBFSA-N 172.249 1.720 10 30 ADCC [N-]=[N+]=N[C@@H]1CCCC(=O)C1 34408044 VVPPOLHGADOGBB-RXMQYKEDSA-N 139.158 1.808 10 30 ADCC [N-]=[N+]=NCC1CC(=O)C1 950757140 ABBGRFSOBBLHAT-UHFFFAOYSA-N 125.131 1.276 10 30 ADCC CC(=O)C(C)(C)N=[N+]=[N-] 100559575 VPMNONAEWXCAFC-UHFFFAOYSA-N 127.147 1.664 10 30 ADCC in-vitro [N-]=[N+]=NCc1cnco1 222263779 RUBDSUSZHOIWGT-UHFFFAOYSA-N 124.103 1.485 10 30 ADCC [N-]=[N+]=NC[C@H]1CCC[C@H]1N 707912440 LHFHXZFWWYMMAQ-PHDIDXHHSA-N 140.190 1.424 10 30 ADCC [N-]=[N+]=N[C@@H]1CC[C@]2(C(=O)O)C[C@H]12 2265347410 MKPNYTOSTFBRBE-XAHCXIQSSA-N 167.168 1.550 10 30 ADCC CC(C)(C)[C@H](N=[N+]=[N-])C(=O)O 59213753 VAIDLLPVBKRXOK-SCSAIBSYSA-N 157.173 1.796 10 30 ADCC [N-]=[N+]=N[C@H]1CC[C@@H](C(=O)O)CC1 108644446 APIATWTVGOEUSS-IZLXSQMJSA-N 169.184 1.940 10 30 ADCC [N-]=[N+]=NC[C@H](O)C(F)(F)F 5620496 BCRPFCFZQSDCHZ-REOHCLBHSA-N 155.079 1.220 10 30 ADCC Cc1cc(CN=[N+]=[N-])no1 42390424 RWJOVJVWIVBYKF-UHFFFAOYSA-N 138.130 1.793 10 30 ADCC in-vitro [N-]=[N+]=NCc1cnns1 238855919 UBXHXIMRQSIJMQ-UHFFFAOYSA-N 141.159 1.348 10 30 ADCC in-vitro Oc1ccc2c(c1O)OCC2 21985855 QYEVTADDYREVHU-UHFFFAOYSA-N 152.149 1.033 10 30 ADCC COC(=O)[C@H](C)Cc1ccc(N)cc1 95348408 HKAZGLLLJSDUGU-MRVPVSSYSA-N 193.246 1.620 10 30 ADCC in-vitro CNC1(c2ccccc2O)CC1 84329998 ZHFLQCRTJWEBEI-UHFFFAOYSA-N 163.220 1.601 10 30 ADCC [N-]=[N+]=N[C@H]1CCCNCC1 575462134 OOVZNVMGMGUBFZ-LURJTMIESA-N 140.190 1.439 10 30 ADCC [N-]=[N+]=NC[C@H]1CCCCNC1=O 721074779 NWFOCRUCDKEMCJ-ZCFIWIBFSA-N 168.200 1.213 10 30 ADCC [N-]=[N+]=N[C@H]1CCCC[C@@H]1O 36378524 QECSGTHYJAPXMH-WDSKDSINSA-N 141.174 1.600 10 30 ADCC Cc1cn(C)nc1CN=[N+]=[N-] 718747474 GMAMTHFWEWFAHG-UHFFFAOYSA-N 151.173 1.539 10 30 ADCC CO[C@H](C)COc1ccc(N)cc1 146481003 PLZBPYUMDLSTJC-MRVPVSSYSA-N 181.235 1.683 10 30 ADCC C[C@H](N)Cc1ccc(N)cc1 26378817 UXAZIFYAGDKABZ-ZETCQYMHSA-N 150.225 1.159 10 30 ADCC C[C@H]1C=NC=CC1=S 100304684 BMPKVCSCSXHEFJ-YFKPBYRVSA-N 125.196 1.591 10 30 ADCC [N-]=[N+]=NCCO[C@@H]1CCOC1 669371506 BLJJOQBRKPPENX-ZCFIWIBFSA-N 157.173 1.102 10 30 ADCC [N-]=[N+]=NCC1CC2(C1)OCCO2 616582343 NMWPIIDPWLQJMT-UHFFFAOYSA-N 169.184 1.450 10 30 ADCC CCN(C(C)=O)c1ccc(N)cc1 1846704 AISFBLVWISFAEY-UHFFFAOYSA-N 178.235 1.642 10 30 ADCC CSCC[C@@H](N=[N+]=[N-])C(=O)O 103619679 XNMMVZOTPOSVAH-SCSAIBSYSA-N 175.213 1.503 10 30 ADCC [N-]=[N+]=NC1C[C@@H]2CC[C@H](C1)N2 238587253 REITZFDNLDCJKN-MEKDEQNOSA-N 152.201 1.580 10 30 ADCC O=[N+]([O-])Cc1ccccc1O 39059476 FAUNIENDCMKSHE-UHFFFAOYSA-N 153.137 1.169 10 30 ADCC Cc1cc(O)c(O)cc1S 31430344 NSHDEDGWZUKSDC-UHFFFAOYSA-N 156.206 1.695 10 30 ADCC [N-]=[N+]=N[C@@H]1CC[C@@]2(C(=O)O)C[C@H]12 2265347409 MKPNYTOSTFBRBE-WYDQCIBASA-N 167.168 1.550 10 30 ADCC COc1ccc([C@@H](C)N)c(O)c1 20083503 MUIJMEXMRKCHFK-ZCFIWIBFSA-N 167.208 1.421 10 30 ADCC CC(C)NCCc1ccc(O)c(O)c1 3641701 BZRDLWPJCCLNCX-UHFFFAOYSA-N 195.262 1.638 10 30 ADCC [N-]=[N+]=NCc1nccs1 87392964 PZFOOCWPEJDVQI-UHFFFAOYSA-N 140.171 1.953 10 30 ADCC in-vitro Nc1ccc2c(O)c(O)ccc2c1 2016153 YFHXZMIBCZEDPJ-UHFFFAOYSA-N 175.187 1.833 10 30 ADCC in-vitro CS(C)(=O)=CC(=O)c1ccccc1 196191736 VGGRLHWSHSMGDH-UHFFFAOYSA-N 196.271 1.216 10 30 ADCC [N-]=[N+]=NC[C@@H]1CCCCNC1=O 721074269 NWFOCRUCDKEMCJ-LURJTMIESA-N 168.200 1.213 10 30 ADCC CO[C@@H](C)COc1ccc(N)cc1 146480824 PLZBPYUMDLSTJC-QMMMGPOBSA-N 181.235 1.683 10 30 ADCC Cc1cncc(CCN=[N+]=[N-])n1 334163796 GJYALOSZXGUPLA-UHFFFAOYSA-N 163.184 1.638 10 30 ADCC CC/N=N/CC 100073123 INTMMHZKGCDQGT-AATRIKPKSA-N 86.138 1.478 10 30 ADCC CC(C)(C)[C@@H](N=[N+]=[N-])C(=O)O 59213754 VAIDLLPVBKRXOK-BYPYZUCNSA-N 157.173 1.796 10 30 ADCC [N-]=[N+]=NC[C@@H]1OCCOC12CCC2 2265385456 ZTYJFDWPIYBDQM-ZETCQYMHSA-N 183.211 1.635 10 30 ADCC CN(c1ccc(N)cc1)C1CC1 37080592 UANQHYLDTLQEGZ-UHFFFAOYSA-N 162.236 1.867 10 30 ADCC Cc1c[nH]nc1CN=[N+]=[N-] 521398927 XALPOODGKCSHIJ-UHFFFAOYSA-N 137.146 1.528 10 30 ADCC CCOC(=O)[C@H]1CCCC1=S 32153949 MZUDKMRTKVDEOY-LURJTMIESA-N 172.249 1.720 10 30 ADCC COCCN(C)c1ccc(CN)cc1 34653738 BPQDERZHCDLWAU-UHFFFAOYSA-N 194.278 1.228 10 30 ADCC CN(Cc1ccc(N)cc1)C1CC1 32006935 QOPUVTLCVAKZRB-UHFFFAOYSA-N 176.263 1.863 10 30 ADCC Cc1cc(N=NN(C)C)no1 396136561 ITMHRTLMHQAZNE-UHFFFAOYSA-N 154.173 1.543 10 30 ADCC CN(C)Cc1ccc(N(C)C)cc1 32170555 UDGNCGOMVIKQOW-UHFFFAOYSA-N 178.279 1.814 10 30 ADCC Oc1cc(F)cc(Cl)c1O 39127924 IQLRXFKHHUGYDC-UHFFFAOYSA-N 162.547 1.890 10 30 ADCC in-vitro CN(CCC(=O)O)c1ccc(N)cc1 84858547 IYYKWJKVMLLMNR-UHFFFAOYSA-N 194.234 1.180 10 30 ADCC [N-]=[N+]=N[C@@H]1CC[C@@]2(C(=O)O)C[C@@H]12 2265347408 MKPNYTOSTFBRBE-HBPOCXIASA-N 167.168 1.550 10 30 ADCC COc1ccc(CN=[N+]=[N-])nn1 306425167 GTMDTZYLLKSKEL-UHFFFAOYSA-N 165.156 1.296 10 30 ADCC [N-]=[N+]=NC[C@H]1OCCOC12CCC2 2265385455 ZTYJFDWPIYBDQM-SSDOTTSWSA-N 183.211 1.635 10 30 ADCC [N-]=[N+]=NC[C@@H](O)Cc1ccccc1 34144280 RDZHIJATXQDZPO-VIFPVBQESA-N 177.207 1.900 10 30 ADCC in-vitro C=Cc1ccc(N2CCNCC2)cc1 39115297 GOAKKKDKFMGSFB-UHFFFAOYSA-N 188.274 1.739 10 30 ADCC Oc1cc2ccoc2cc1O 39136320 KEDFYIVPXZVKFM-UHFFFAOYSA-N 150.133 1.844 10 30 ADCC [N-]=[N+]=NC[C@@H]1CCCNC1 238592071 FBILVWGTLWCYPU-ZCFIWIBFSA-N 140.190 1.296 10 30 ADCC S=CCCc1ncc[nH]1 201035625 KOLCACMKMAFWFQ-UHFFFAOYSA-N 140.211 1.342 10 30 ADCC C[C@@H](O)CCc1ccc(O)c(O)c1 13339752 BCSAQTFHGURJII-SSDOTTSWSA-N 182.219 1.411 10 30 ADCC Nc1ccc(CCF)cc1 104582821 PYFJEDYCQWECQN-UHFFFAOYSA-N 139.173 1.781 10 30 ADCC C[C@H]1CN(c2ccc(N)cc2)CCN1 39115481 DJVJJFDZNRYSHR-VIFPVBQESA-N 191.278 1.067 10 30 ADCC CCn1cnc2cc(O)c(O)cc21 45238264 YLBKOJUVDCMRBV-UHFFFAOYSA-N 178.191 1.467 10 30 ADCC CCOC(OCC)[C@H](O)CN=[N+]=[N-] 34244810 PVICMFYQTFWJGQ-ZCFIWIBFSA-N 189.215 1.057 10 30 ADCC [N-]=[N+]=NCCc1ccccn1 42391408 MLJGQLXCBSJIIO-UHFFFAOYSA-N 148.169 1.934 10 30 ADCC [N-]=[N+]=N[C@@H]1CCCNC1 141320823 NDYMKGVUANYRJD-RXMQYKEDSA-N 126.163 1.049 10 30 ADCC in-vitro CC(C)(C)/N=N/C(C)(C)O 5350821 LGKBMXVIXYRWDK-CMDGGOBGSA-N 144.218 1.966 10 30 ADCC C[C@@H]1CN(c2ccc(N)cc2)CCN1 35064833 DJVJJFDZNRYSHR-SECBINFHSA-N 191.278 1.067 10 30 ADCC [N-]=[N+]=NC[C@@H](O)C(F)(F)F 5620503 BCRPFCFZQSDCHZ-UWTATZPHSA-N 155.079 1.220 10 30 ADCC [N-]=[N+]=N[C@@H]1CCCC[C@@H]1O 36378522 QECSGTHYJAPXMH-RITPCOANSA-N 141.174 1.600 10 30 ADCC CN(C)c1ccc2c(c1)OCCN2 71790794 UBRIHYSSFWNSFF-UHFFFAOYSA-N 178.235 1.557 10 30 ADCC in-vitro CC(C)(O)CN=[N+]=[N-] 39235530 CAWFIHQMUUKNFZ-UHFFFAOYSA-N 115.136 1.068 10 30 ADCC CSc1ncc(CO)s1 212121798 CTBXYMWOOHEKKF-UHFFFAOYSA-N 161.251 1.357 10 30 ADCC [N-]=[N+]=NCc1ccc2[nH]c(=O)oc2c1 39126496 OQZLFLJDTGXIQX-UHFFFAOYSA-N 190.162 1.931 10 30 ADCC CNCCN(C)c1ccc(OC)cc1 49969468 QBQNXCDESAMIGG-UHFFFAOYSA-N 194.278 1.351 10 30 ADCC Nc1ccc(N2CCCNCC2)cc1 84453121 FIPFNGAIRZRKJX-UHFFFAOYSA-N 191.278 1.069 10 30 ADCC C[C@H](N=[N+]=[N-])c1cnnn1C 334163885 UMOZTRVYKAXTHN-BYPYZUCNSA-N 152.161 1.186 10 30 ADCC in-vitro [N-]=[N+]=NCc1ccc(N)c(N)c1 39136009 LYKWJPTVBVMUMT-UHFFFAOYSA-N 163.184 1.661 10 30 ADCC CC1(CCN=[N+]=[N-])N=N1 238172004 GDFDLZMBYIQJGZ-UHFFFAOYSA-N 125.135 1.869 10 30 ADCC COCCc1ccc(N)cc1 19255060 LGBFKALRQPQBJJ-UHFFFAOYSA-N 151.209 1.458 10 30 ADCC in-vitro [N-]=[N+]=NCC[C@@H]1CCOC1=O 2265384723 PMSCXCRXIBSQHO-RXMQYKEDSA-N 155.157 1.250 10 30 ADCC [N-]=[N+]=N[C@@H]1CCCC[C@H]1O 36378523 QECSGTHYJAPXMH-PHDIDXHHSA-N 141.174 1.600 10 30 ADCC in-vitro C[C@]1(c2ccccc2O)NCCS1 75598310 UJMADGHHOYHVSC-JTQLQIEISA-N 195.287 1.901 10 30 ADCC CN(C)CCCN(C)CCN=[N+]=[N-] 82545958 PGCNYQZGCMYWAU-UHFFFAOYSA-N 185.275 1.180 10 30 ADCC in-vitro COC(=O)/C(C)=C/N=[N+]=[N-] 306905307 KTMLLKWKPHBXQD-ONEGZZNKSA-N 141.130 1.374 10 30 ADCC [N-]=[N+]=N[C@@H]1CC[C@]2(C(=O)O)C[C@@H]12 2265347407 MKPNYTOSTFBRBE-BFHQHQDPSA-N 167.168 1.550 10 30 ADCC C[C@@]1(c2ccccc2O)NCCS1 75598315 UJMADGHHOYHVSC-SNVBAGLBSA-N 195.287 1.901 10 30 ADCC c1ccc(/N=N/N2CCNCC2)cc1 39115403 WOFAPPKBZWDMRX-OUKQBFOZSA-N 190.250 1.591 10 30 ADCC C[N+]1(CCCN=[N+]=[N-])CCOCC1 95883620 HWHLYKFJSMXPDY-UHFFFAOYSA-N 185.251 1.164 10 30 ADCC COC(=O)[C@@]12CC[C@H](N=[N+]=[N-])[C@@H]1C2 2265384680 ICSDREYMROXVNP-VMHSAVOQSA-N 181.195 1.638 10 30 ADCC Oc1ccc2[nH]ccc2c1O 45793157 RTTHZDANMGTYSE-UHFFFAOYSA-N 149.149 1.579 10 30 ADCC [N-]=[N+]=N[C@H]1CCCC[C@H]1O 36378525 QECSGTHYJAPXMH-NTSWFWBYSA-N 141.174 1.600 10 30 ADCC C[C@@H](O)CNc1ccc(N)cc1 33606960 XYAQUYKPDDPZHG-SSDOTTSWSA-N 166.224 1.062 10 30 ADCC [N-]=[N+]=NCc1ncccn1 54461158 YDRICQHYWQFNFI-UHFFFAOYSA-N 135.130 1.287 10 30 ADCC O=C1CCN(N=Nc2ccccc2)N1 254386054 RLKVZCXQKRXZFM-UHFFFAOYSA-N 190.206 1.422 10 30 ADCC CC(C)(O)COc1ccc(N)cc1 38055874 WVVILWRGONPTHM-UHFFFAOYSA-N 181.235 1.419 10 30 ADCC in-vitro CCC(=O)c1ccc(O)c(O)c1O 14818087 NRCNBXIMKFFCSN-UHFFFAOYSA-N 182.175 1.396 10 30 ADCC [N-]=[N+]=NCC1(O)CCC1 575464314 SJCBCHBFLHVTQM-UHFFFAOYSA-N 127.147 1.212 10 30 ADCC [N-]=[N+]=NCC[C@@H]1CO1 196739104 UCKWVZZSPZZMTC-SCSAIBSYSA-N 113.120 1.086 10 30 ADCC [N-]=[N+]=NC[C@H]1CCC(=O)O1 39644532 ROUYWNFHYZLDLL-SCSAIBSYSA-N 141.130 1.002 10 30 ADCC [N-]=[N+]=NCc1nc(C(N)=O)cs1 390822021 IWQHURSSBGPCDM-UHFFFAOYSA-N 183.196 1.052 10 30 ADCC CC(N)=C1C(=O)OC=C1C(F)(F)F 2265383692 PVLJTOMPVNJXBD-UHFFFAOYSA-N 193.124 1.222 10 30 ADCC COC(=O)[C@H]1CNc2ccccc2N1 261222762 OHGCFYZAUISTCC-SECBINFHSA-N 192.218 1.066 10 30 ADCC NCc1ccc(Cl)cc1O 62787170 QJFODQGSLFISIH-UHFFFAOYSA-N 157.600 1.504 10 30 ADCC in-vitro COC(=O)c1csc(CN=[N+]=[N-])n1 299805507 RAFPDAGHAGVILE-UHFFFAOYSA-N 198.207 1.740 10 30 ADCC in-vitro [N-]=[N+]=N[C@H]1CCOC2(CCNCC2)C1 669379875 HXGRMCBPNJUQOD-QMMMGPOBSA-N 196.254 1.598 10 30 ADCC CC(=O)N(c1ccc(N)cc1)C1CC1 45820213 POARDALZIITFTP-UHFFFAOYSA-N 190.246 1.784 10 30 ADCC in-vitro [N-]=[N+]=N[C@@H]1CCCCC[C@H]1O 36379424 DXFAAMPAKSPSPV-RNFRBKRXSA-N 155.201 1.990 10 30 ADCC [N-]=[N+]=NCCO[C@H]1CCOC1 669371505 BLJJOQBRKPPENX-LURJTMIESA-N 157.173 1.102 10 30 ADCC CC(=O)C(=O)c1ccco1 1997105 JXZJRYDTSDCGLO-UHFFFAOYSA-N 138.122 1.051 10 30 ADCC endogenous,in-man C[C@H](O)CNc1ccc(N)cc1 33606962 XYAQUYKPDDPZHG-ZETCQYMHSA-N 166.224 1.062 10 30 ADCC [N-]=[N+]=N[C@H](Cc1ccccc1)C(N)=O 97971342 OSZORJXDLKSMFZ-MRVPVSSYSA-N 190.206 1.393 10 30 ADCC in-vitro [N-]=[N+]=N[C@@H]1CCCNCC1 575462135 OOVZNVMGMGUBFZ-ZCFIWIBFSA-N 140.190 1.439 10 30 ADCC [N-]=[N+]=N[C@H]1CCCNC1 141320624 NDYMKGVUANYRJD-YFKPBYRVSA-N 126.163 1.049 10 30 ADCC in-vitro CS(=O)(=O)N=Nc1ccccc1 256115868 NCRNGYZMGWHUHU-UHFFFAOYSA-N 184.220 1.730 10 30 ADCC COC(=O)c1cnoc1CN=[N+]=[N-] 238850889 DGVJZTPKCYLMOI-UHFFFAOYSA-N 182.139 1.272 10 30 ADCC in-vitro CC(=S)C(=S)n1ccnc1 34781161 CFRQMNDWJNIESX-UHFFFAOYSA-N 170.262 1.448 10 30 ADCC COc1ccnc(CN=[N+]=[N-])c1OC 232197450 QTYQOGYNMWAAEN-UHFFFAOYSA-N 194.194 1.909 10 30 ADCC [N-]=[N+]=C1CCCCCC1=O 62715362 PXSXPHKAUSFFHJ-UHFFFAOYSA-N 138.170 1.190 10 30 ADCC COC(=O)c1ccoc1CN=[N+]=[N-] 42390837 ZFQPGQQPEWZEOR-UHFFFAOYSA-N 181.151 1.877 10 30 ADCC C[N+](C)(C)CCN=[N+]=[N-] 142347953 KAWXOFVNMTULCZ-UHFFFAOYSA-N 129.187 1.003 10 30 ADCC C[C@H](O)CCc1ccc(O)c(O)c1 13339751 BCSAQTFHGURJII-ZETCQYMHSA-N 182.219 1.411 10 30 ADCC CN(C)N=Nc1cccc(C(=O)O)c1 254870658 BCPNATPABYLXNW-UHFFFAOYSA-N 193.206 1.945 10 30 ADCC C=CC=S 62592082 GPRPXLGCWOJFQZ-UHFFFAOYSA-N 72.132 1.172 10 30 ADCC in-vitro C[C@]1(O)CCC[C@@H]1N=[N+]=[N-] 196693582 WTSASXGAIOZZOO-WDSKDSINSA-N 141.174 1.600 10 30 ADCC [N-]=[N+]=N[C@@H](Cc1ccccc1)C(N)=O 97971341 OSZORJXDLKSMFZ-QMMMGPOBSA-N 190.206 1.393 10 30 ADCC in-vitro [N-]=[N+]=N[C@H]1CCCC(=O)C1 34408042 VVPPOLHGADOGBB-YFKPBYRVSA-N 139.158 1.808 10 30 ADCC [N-]=[N+]=NC[C@H]1CCCCNC1 575459114 MARPOIGQCYGLBN-ZETCQYMHSA-N 154.217 1.686 10 30 ADCC CCOC(=O)[C@H](C)N=[N+]=[N-] 106323493 LSSJUKDVBOYWHG-BYPYZUCNSA-N 143.146 1.248 10 30 ADCC Nc1ccccc1NC1CCNCC1 33607226 FRPNIZFUGKDSSS-UHFFFAOYSA-N 191.278 1.433 10 30 ADCC CC(C)CN1CCO[C@@H](CN=[N+]=[N-])C1 42390675 XVWVCOFXLLYADM-VIFPVBQESA-N 198.270 1.654 10 30 ADCC in-vitro Nc1ccc(OC[C@@H]2CCOC2)cc1 41045899 JZXLBHLLFVRKDX-SECBINFHSA-N 193.246 1.684 10 30 ADCC in-vitro [N-]=[N+]=NCC[C@H]1CCOC1=O 2265384724 PMSCXCRXIBSQHO-YFKPBYRVSA-N 155.157 1.250 10 30 ADCC [N-]=[N+]=NCc1ccno1 42390434 MDLUEJPHKVRVGJ-UHFFFAOYSA-N 124.103 1.485 10 30 ADCC CC1(C)CC(C)(C)C(=O)C1=O 5762116 PSTFMALKVLSKOP-UHFFFAOYSA-N 154.209 1.581 10 30 ADCC COC(=O)CCc1ccc(O)c(O)c1 32149018 NTULQOXXTCSEHM-UHFFFAOYSA-N 196.202 1.203 10 30 ADCC biogenic [N-]=[N+]=NCC[C@H]1CO1 196739092 UCKWVZZSPZZMTC-BYPYZUCNSA-N 113.120 1.086 10 30 ADCC Cc1ncc(CN=[N+]=[N-])cn1 71372392 OXVHQOPLGOPEQO-UHFFFAOYSA-N 149.157 1.595 10 30 ADCC in-vitro CC(=O)c1ccc(O)c(CN)c1 34110671 LDJXPNUOCSWUCH-UHFFFAOYSA-N 165.192 1.054 10 30 ADCC C1=C[C@@]2(CCCO2)O[C@]12CCCO2 21987535 QVGJPFJLAOGTLJ-NXEZZACHSA-N 182.219 1.586 10 30 ADCC Cc1ccc(S(=O)(=O)C=[N+]=[N-])cc1 36448518 QFHJSLSPJIDEIS-UHFFFAOYSA-N 196.231 1.027 10 30 ADCC O=C1CCCCCCC1=O 118637559 XZDMGEBEHZDGES-UHFFFAOYSA-N 140.182 1.479 10 30 ADCC CCN1CCc2cc(CN)ccc21 238243970 OLVAFKNXBLPWMO-UHFFFAOYSA-N 176.263 1.528 10 30 ADCC [N-]=[N+]=N[C@H]1CC[C@@]2(C(=O)O)C[C@@H]12 2265384503 MKPNYTOSTFBRBE-KZLJYQGOSA-N 167.168 1.550 10 30 ADCC O=C(O)c1ccc(Cl)c(O)c1O 143837241 CHFPLDURVJAORT-UHFFFAOYSA-N 188.566 1.449 10 30 ADCC [N-]=[N+]=NC[C@@H]1CNC[C@H]1C(F)(F)F 306715448 ZAWMSCZJZZHKIH-CRCLSJGQSA-N 194.160 1.695 10 30 ADCC C1=C[C@@]2(CCCO2)O[C@@]12CCCO2 21987533 QVGJPFJLAOGTLJ-AOOOYVTPSA-N 182.219 1.586 10 30 ADCC [N-]=[N+]=NCc1nnc(C2CC2)o1 95883413 XHNLOQPOCYSUNP-UHFFFAOYSA-N 165.156 1.757 10 30 ADCC in-vitro Cn1cc(Oc2ccc(N)cc2)cn1 124860766 DCCRIZZKBMDQEG-UHFFFAOYSA-N 189.218 1.795 10 30 ADCC [N-]=[N+]=NCCCN1CCCOCC1 61932337 VUBSSFZTIQWMSN-UHFFFAOYSA-N 184.243 1.409 10 30 ADCC Cn1nc(CN=[N+]=[N-])c2c1CCC2 2265381490 OZBXNCCSJSFNJG-UHFFFAOYSA-N 177.211 1.719 10 30 ADCC CCC1(CN=[N+]=[N-])COC1 223062081 FTZICNYSTJMRPO-UHFFFAOYSA-N 141.174 1.723 10 30 ADCC in-vitro N#C/N=[N+](\[O-])c1ccccn1 136869502 GIEJCGZMCAVIPJ-KTKRTIGZSA-N 148.125 1.157 10 30 ADCC [N-]=[N+]=NC[C@H]1CCCNC1 238592853 FBILVWGTLWCYPU-LURJTMIESA-N 140.190 1.296 10 30 ADCC [N-]=[N+]=N[C@H]1C[C@H](C(=O)O)C1 716268884 RWMANBRJAFEYSV-JPYJGEKTSA-N 141.130 1.160 10 30 ADCC CC1(N=[N+]=[N-])CC1 238175790 VBCXWDXXBFRTGF-UHFFFAOYSA-N 97.121 1.849 10 30 ADCC C[C@@H](N)Cc1ccc(N)cc1 26378814 UXAZIFYAGDKABZ-SSDOTTSWSA-N 150.225 1.159 10 30 ADCC O=C1Nc2ccccc2N/C1=C\O 100282078 JLBSOLRXFKQLBZ-YVMONPNESA-N 176.175 1.450 10 30 ADCC [N-]=[N+]=NC[C@@H]1CC(F)(F)CO1 885271372 NUNOEIBIBAYJSV-BYPYZUCNSA-N 163.127 1.721 10 30 ADCC [N-]=[N+]=NCCCF 88026018 LKHJBEXZBLZPOC-UHFFFAOYSA-N 103.100 1.656 10 30 ADCC COC(=O)c1occc1CN=[N+]=[N-] 42390823 WTEZGWGTJMEWPG-UHFFFAOYSA-N 181.151 1.877 10 30 ADCC CC(C)CN1CCO[C@H](CN=[N+]=[N-])C1 42390669 XVWVCOFXLLYADM-SECBINFHSA-N 198.270 1.654 10 30 ADCC in-vitro N=Nc1cncnc1 39052191 HIVLWOLRCVGONQ-UHFFFAOYSA-N 108.104 1.139 10 30 ADCC N=C(N)Sc1ccc(O)c(O)c1 6220249 WVMSXJUWHMHLDE-UHFFFAOYSA-N 184.220 1.083 10 30 ADCC CCOC(OCC)[C@@H](O)CN=[N+]=[N-] 135711292 PVICMFYQTFWJGQ-LURJTMIESA-N 189.215 1.057 10 30 ADCC [N-]=[N+]=N[C@H]1CCC[C@@H]1O 34027303 HUHPZGBAWPMUCZ-WHFBIAKZSA-N 127.147 1.210 10 30 ADCC in-vitro Nc1ccc(CN2CCC2)cc1 39081728 MQWIENFKSMUTOO-UHFFFAOYSA-N 162.236 1.475 10 30 ADCC Nc1ccc(OC[C@H]2CCOC2)cc1 41045900 JZXLBHLLFVRKDX-VIFPVBQESA-N 193.246 1.684 10 30 ADCC in-vitro C[C@@H](O)COc1ccc(N)cc1 38055880 HVNOWXUNCGUHEP-SSDOTTSWSA-N 167.208 1.028 10 30 ADCC NCc1ccc(C(F)(F)F)cc1O 71445496 LKTNJIBUJITYBH-UHFFFAOYSA-N 191.152 1.870 10 30 ADCC Cc1noc(Cc2ccc(N)cc2)n1 21059700 QKEOGBBBMDKPNY-UHFFFAOYSA-N 189.218 1.551 10 30 ADCC in-vitro CCOC(=O)c1cc(CN=[N+]=[N-])no1 144253772 CDFBFISSQHZIPQ-UHFFFAOYSA-N 196.166 1.662 10 30 ADCC [N-]=[N+]=NCCC(F)(F)C(=O)O 238675723 WRTHIEYJLNJXFM-UHFFFAOYSA-N 165.099 1.407 10 30 ADCC C[C@H]1C(=O)C(=O)CC1(C)C 6037219 YHJBEOWTWJHMFC-YFKPBYRVSA-N 140.182 1.191 10 30 ADCC CC[C@H](N)c1ccc(OC)cc1O 95672842 PYJBWYISTFKUKU-VIFPVBQESA-N 181.235 1.811 10 30 ADCC C[C@@H]1C(=O)C(=O)CC1(C)C 6030462 YHJBEOWTWJHMFC-RXMQYKEDSA-N 140.182 1.191 10 30 ADCC Cc1cc(CN=[N+]=[N-])on1 42390466 USSCVZMTQCJABU-UHFFFAOYSA-N 138.130 1.793 10 30 ADCC in-vitro Cc1nnc(CCCN=[N+]=[N-])o1 700808190 LDYVCPKBPSQVAH-UHFFFAOYSA-N 167.172 1.621 10 30 ADCC CCOC(=O)c1sccc1O 1841396 CPNCRCBYQSHUPQ-UHFFFAOYSA-N 172.205 1.630 10 30 ADCC Cc1ccc(O)c2c1CNC2 39059123 DUYKABWCCUBWEQ-UHFFFAOYSA-N 149.193 1.304 10 30 ADCC COC1([C@H](CO)N=[N+]=[N-])CCC1 238854773 PHHRSBCZIYNREP-LURJTMIESA-N 171.200 1.227 10 30 ADCC in-vitro N=Nc1ccc(C(N)=O)cc1 38809801 YNPDMGPDTKJMFU-UHFFFAOYSA-N 149.153 1.448 10 30 ADCC [N-]=[N+]=N[C@@H]1CCOC2(CCNCC2)C1 669379871 HXGRMCBPNJUQOD-MRVPVSSYSA-N 196.254 1.598 10 30 ADCC [N-]=[N+]=N[C@H]1CC[C@H](C(=O)O)CC1 108644450 APIATWTVGOEUSS-OLQVQODUSA-N 169.184 1.940 10 30 ADCC N=Nc1ccncn1 39052193 BVVWPZCBCABICO-UHFFFAOYSA-N 108.104 1.139 10 30 ADCC CC(C)(N)c1ccccc1O 33487308 GRPWEOLAJWBIQM-UHFFFAOYSA-N 151.209 1.586 10 30 ADCC COc1ccc2c(c1)NCCN2C 82403865 LPBMGEDTFJIZLL-UHFFFAOYSA-N 178.235 1.557 10 30 ADCC Nc1ccc(Cc2c[nH]cn2)cc1 14979074 LKKISAMEUBGGRO-UHFFFAOYSA-N 173.219 1.583 10 30 ADCC COc1ccc([C@H](C)N)c(O)c1 20083506 MUIJMEXMRKCHFK-LURJTMIESA-N 167.208 1.421 10 30 ADCC COC(=O)[C@@H]1CNc2ccccc2N1 261222764 OHGCFYZAUISTCC-VIFPVBQESA-N 192.218 1.066 10 30 ADCC [N-]=[N+]=NC1CCC1 229214221 YRHIKQBWJFWSOY-UHFFFAOYSA-N 97.121 1.849 10 30 ADCC CCO[C@H]1C[C@H](N=[N+]=[N-])C1 306201906 XHOPWGYQRGOHDJ-IZLXSQMJSA-N 141.174 1.864 10 30 ADCC in-vitro [N-]=[N+]=NCCCCNCCCN 38222014 BHMHMGDJSJMHTR-UHFFFAOYSA-N 171.248 1.015 10 30 ADCC in-vitro CC(=O)C(=O)c1ccc(C)cc1 39234682 QIFQXJRJVNMFLR-UHFFFAOYSA-N 162.188 1.767 10 30 ADCC in-vitro COC(=O)C1(N=[N+]=[N-])CC1 95686708 UJVGUFPZAKSJMA-UHFFFAOYSA-N 141.130 1.002 10 30 ADCC CC(C)C[C@@H](N=[N+]=[N-])C(=O)O 103619702 HNBVOLQKNHWUSL-RXMQYKEDSA-N 157.173 1.796 10 30 ADCC [N-]=[N+]=NC[C@@H]1CCCCNC1 575459113 MARPOIGQCYGLBN-SSDOTTSWSA-N 154.217 1.686 10 30 ADCC C[C@H](O)COc1ccc(N)cc1 38055879 HVNOWXUNCGUHEP-ZETCQYMHSA-N 167.208 1.028 10 30 ADCC CCOC(=O)[C@@H](C)N=[N+]=[N-] 104459697 LSSJUKDVBOYWHG-SCSAIBSYSA-N 143.146 1.248 10 30 ADCC S=Cc1nc2ccccc2[nH]1 36381075 HJWCNLGNSTYVOA-UHFFFAOYSA-N 162.217 1.911 10 30 ADCC N#C/N=[N+](/[O-])c1ccc(C(=O)O)cc1 100434981 LDRFVNKBORCKQS-ZHACJKMWSA-N 191.146 1.460 10 30 ADCC CC[C@@H](N)c1ccc(OC)cc1O 95659624 PYJBWYISTFKUKU-SECBINFHSA-N 181.235 1.811 10 30 ADCC