smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(O)/[N+]([O-])=N\O 263617234 MVJUVYOAWZQQTL-UPHRSURJSA-N 142.092 -0.859 10 50 ABCA CO[C@@H]1C=C[C@@](CO)(OC)O1 25720324 ZYTSUANFIPZBDM-NKWVEPMBSA-N 160.169 -0.120 10 50 ABCA biogenic CO/N=[N+](\O)C/[N+](O)=N/OC 225289526 TZPAOOANBKQMDJ-UHFFFAOYSA-N 166.137 -0.226 10 50 ABCA [N-]=[N+]=NS(=O)(=O)CCN 38292458 QJDQHBZBKSPGOW-UHFFFAOYSA-N 150.163 -0.415 10 50 ABCA O=S(=O)(O)/[N+]([O-])=N/O 257355125 MVJUVYOAWZQQTL-OWOJBTEDSA-N 142.092 -0.859 10 50 ABCA [N-]=[N+]=c1c(=O)c2ccccc2c1=O 4531956 IUHHODLEEGNQCK-UHFFFAOYSA-N 172.143 -0.434 10 50 ABCA O=C(O)[C@H]1CCCN1/[N+]([O-])=N/O 27517640 FKMOQUQNBOAPOT-IIEMQYHFSA-N 175.144 -0.198 10 50 ABCA in-vitro NS(=O)(=O)c1ccc(O)nc1O 1857783037 KQMLJJQXSJBCQH-UHFFFAOYSA-N 190.180 -0.860 10 50 ABCA COC(=O)N1CCC(=O)C(=O)C1 536953888 LFEVJQXTLYLBAQ-UHFFFAOYSA-N 171.152 -0.403 10 50 ABCA in-vitro CN/N=N/c1[nH]cnc1C(N)=O 16928631 MVBPAIHFZZKRGD-UHFFFAOYSA-N 168.160 -0.273 10 50 ABCA in-vitro O=C(O)[C@H]1CCCN1/[N+]([O-])=N\O 100014697 FKMOQUQNBOAPOT-VYTCAAEZSA-N 175.144 -0.198 10 50 ABCA in-vitro C[C@H]1C(=O)CC(=O)C1=O 100018122 FUWXZDKUAHOVLL-VKHMYHEASA-N 126.111 -0.267 10 50 ABCA O=C(O)C[C@H]1SC(=S)NC1=O 33754086 FUQYIQWKYXNCDI-UWTATZPHSA-N 191.233 -0.022 10 50 ABCA COC(=O)CC(=O)C(C)=O 142719439 IFWQKAPQRMLZSG-UHFFFAOYSA-N 144.126 -0.292 10 50 ABCA CO[C@H]1C=C[C@@](CO)(OC)O1 25720316 ZYTSUANFIPZBDM-RNFRBKRXSA-N 160.169 -0.120 10 50 ABCA biogenic NC1=NC(=O)/C(=C/C(=O)O)S1 71773297 FMOFTIUUNFFNLL-UPHRSURJSA-N 172.165 -0.457 10 50 ABCA CCOC(=O)C(=[N+]=[N-])C(C)=O 57988387 JWTPSIXYXYNAOU-UHFFFAOYSA-N 156.141 -0.191 10 50 ABCA NC(=O)c1cc(O)c(O)c(O)c1 156508 RBQIPEJXQPQFJX-UHFFFAOYSA-N 169.136 -0.098 10 50 ABCA biogenic,in-vitro O=C(O)CN1C(=O)CSC1=S 1081151 JGRMXPSUZIYDRR-UHFFFAOYSA-N 191.233 -0.069 10 50 ABCA C[C@@H]1C(=O)CC(=O)C1=O 100018119 FUWXZDKUAHOVLL-GSVOUGTGSA-N 126.111 -0.267 10 50 ABCA CO[C@@H]1C=C[C@](CN)(OC)O1 5210210 JSTZGHLHHVUXOT-BQBZGAKWSA-N 159.185 -0.153 10 50 ABCA in-vitro CO[C@H]1C=C[C@](CN)(OC)O1 5210234 JSTZGHLHHVUXOT-RQJHMYQMSA-N 159.185 -0.153 10 50 ABCA in-vitro Oc1cc(-c2nnn[nH]2)cc(O)c1O 20120490 BKOFIXXJDYWOBK-UHFFFAOYSA-N 194.150 -0.017 10 50 ABCA Nc1n[nH]c2cc(O)nc(O)c12 100165474 RWHCQACUVWSYNC-UHFFFAOYSA-N 166.140 -0.049 10 50 ABCA CO[C@@H]1C=C[C@](CO)(OC)O1 25720310 ZYTSUANFIPZBDM-BQBZGAKWSA-N 160.169 -0.120 10 50 ABCA biogenic Cn1c(=O)[nH]cc(CCN=[N+]=[N-])c1=O 95221249 SDWIZFGVJQUIFP-UHFFFAOYSA-N 195.182 -0.074 10 50 ABCA O=C1CCC1=O 3074776 QDMRCCGQLCIMLG-UHFFFAOYSA-N 84.074 -0.082 10 50 ABCA O=C1c2ccccc2C(=O)C1(O)O 388306 FEMOMIGRRWSMCU-UHFFFAOYSA-N 178.143 -0.254 10 50 ABCA in-vitro [N-]=[N+]=NCc1noc(C(N)=O)n1 74941334 DHLBXCSYEQOBBB-UHFFFAOYSA-N 168.116 -0.021 10 50 ABCA O=C(O)C[C@@H]1SC(=S)NC1=O 2379415 FUQYIQWKYXNCDI-REOHCLBHSA-N 191.233 -0.022 10 50 ABCA CO[C@H]1C=C[C@@](CN)(OC)O1 5210233 JSTZGHLHHVUXOT-RNFRBKRXSA-N 159.185 -0.153 10 50 ABCA in-vitro [N-]=[N+]=NCCCS(N)(=O)=O 238598991 VSPMNQQOQWDCQX-UHFFFAOYSA-N 164.190 -0.025 10 50 ABCA NC(=O)/N=N/C(N)=O 12404985 XOZUGNYVDXMRKW-AATRIKPKSA-N 116.080 -0.404 10 50 ABCA endogenous,in-man CO[C@@H]1C=C[C@@](CN)(OC)O1 5210208 JSTZGHLHHVUXOT-NKWVEPMBSA-N 159.185 -0.153 10 50 ABCA in-vitro COC(=O)CNC=C1C(=O)NN=C1C 1857777783 YDFQFQPZVMKMRR-UHFFFAOYSA-N 197.194 -0.861 10 50 ABCA NC(=O)N=NC(N)=O 256081130 XOZUGNYVDXMRKW-UHFFFAOYSA-N 116.080 -0.404 10 50 ABCA endogenous,in-man CO[C@H]1C=C[C@](CO)(OC)O1 25720303 ZYTSUANFIPZBDM-RQJHMYQMSA-N 160.169 -0.120 10 50 ABCA biogenic [N-]=[N+]=NC[C@H](N)C(=O)O 5178914 CIFCKCQAKQRJFC-REOHCLBHSA-N 130.107 -0.291 10 50 ABCA in-vitro [N-]=[N+]=NCCc1c[nH]c(=O)[nH]c1=O 34551303 CGDHLCLUWHFNSJ-UHFFFAOYSA-N 181.155 -0.084 10 50 ABCA in-vitro Nc1nc(O)c(CC(=O)O)c(O)n1 5494321 BEQZMXAXGOTNAW-UHFFFAOYSA-N 185.139 -0.903 10 50 ABCA COCC1=NNC(=O)C1=CN(C)C 1857777763 DFBRUJFHRJONTA-UHFFFAOYSA-N 183.211 -0.436 10 50 ABCA NN1C(=O)CSC1=S 1083111 ZBUUHLDYMKTVLT-UHFFFAOYSA-N 148.212 -0.280 10 50 ABCA Nc1ccc(-[n+]2noc(O)n2)cc1 34926203 AOPDZKGDQWRPAW-UHFFFAOYSA-O 179.159 -0.366 10 50 ABCA [N-]=[N+]=CC(=O)CC[C@H](N)C(=O)O 3953825 YCWQAMGASJSUIP-YFKPBYRVSA-N 171.156 -0.952 10 50 ABCA biogenic,in-vitro CC(=O)NN1C(=O)CSC1=S 1042089 CHEDTZNVMMEMLY-UHFFFAOYSA-N 190.249 -0.102 10 50 ABCA in-vitro Oc1c(O)c(O)c(O)c(O)c1O 16952039 VWPUAXALDFFXJW-UHFFFAOYSA-N 174.108 -0.080 10 50 ABCA Cn1cc[n+](C(=O)[n+]2ccn(C)c2)c1 2562352 UUQQRCAHNSWMEC-UHFFFAOYSA-N 192.222 -0.545 10 50 ABCA in-vitro CCOC(=O)C=[N+]=[N-] 4521365 YVPJCJLMRRTDMQ-UHFFFAOYSA-N 114.104 -0.150 10 50 ABCA