smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1 2356844059 SLODPKVDAXWJTG-QXFLBKNJSA-N 491.402 -3.623 5 1 JABF O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1OC(=O)CC[N+](=O)[O-] 2356821001 GYHRQRFMWSVZDC-VQDAWAOLSA-N 483.339 -2.568 5 1 JABF O=C(CCCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)Nc1nnc(-c2nc([N+](=O)[O-])c[nH]2)s1 253648691 WTMFPXMQCAJYAW-GVSVKXBUSA-N 487.451 -2.139 5 1 JABF O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356851588 GVFCXNBFDQOBRP-VYGHDBGSSA-N 461.420 -2.851 5 1 JABF O=C(CCCC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)Nc1nnc(-c2nc([N+](=O)[O-])c[nH]2)s1 27517269 WTMFPXMQCAJYAW-PMCGLCICSA-N 487.451 -2.139 5 1 JABF O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 238774347 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O=C(CCCC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)Nc1nnc(-c2nc([N+](=O)[O-])c[nH]2)s1 169323482 WTMFPXMQCAJYAW-UWVWMSNKSA-N 487.451 -2.139 5 1 JABF O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)CF)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 653721964 UREMXVAGMKBJIN-WSJZKINQSA-N 465.383 -2.425 5 1 JABF O=[N+]([O-])CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 95909594 FRYHJHNDJMHODU-DKHPEDBXSA-N 461.420 -2.852 5 1 JABF biogenic,in-vitro N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O 299851197 BDWLLPFUKGHHEZ-IUCAKERBSA-N 494.439 -3.311 5 1 JABF CC(=O)OC[C@@H]1O[C@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 105506500 ZXCJLGKKILPOCK-SVZOTFJBSA-N 487.374 -1.300 5 1 JABF C[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(N)=O 621478539 XURYGZOFKBJSKO-VCOSZWKGSA-N 492.489 -1.676 5 1 JABF 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