smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1ccnc1CN[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O 225501395 NGBOQMODUZYFDN-UWIFEVILSA-N 439.542 -1.858 0 40 IAAB biogenic,in-vitro Cc1ccn(CCC(=O)N[C@@H]2CO[C@H](Cn3cc(Cl)c(O)nc3=O)[C@@H](O)[C@H]2O)n1 1615117648 HFEJTXFJPNBGOO-RJZRQDKASA-N 427.845 -1.197 0 40 IAAB CC(=O)O[C@H](C(=O)N1CC1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N1CC1 5368304 ZWAJFMFDIIWYCZ-VGWMRTNUSA-N 428.394 -1.602 0 40 IAAB CCOC(=O)[C@H]1OB(B2O[C@H](C(=O)OCC)[C@H](C(=O)OCC)O2)O[C@@H]1C(=O)OCC 169807845 LJOXKUBPSYCAFX-FIQHERPVSA-N 429.980 -1.138 0 40 IAAB NC1=NC(=O)[C@@H]2N=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C=N[C@H]2N1 16401043 DOBPTZWRPJRIJT-CFVMTHIKSA-N 443.420 -1.189 0 40 IAAB O=S1(=O)CCN(Cc2cn(C[C@H]3C[C@@H](NCc4cccnc4)[C@H](O)[C@@H]3O)nn2)CC1 225501259 NUWVJRUSGZJJLX-OWYHZJEWSA-N 436.538 -1.196 0 40 IAAB biogenic,in-vitro Cn1c(=O)c2c(ncn2CC(=O)N2CC(c3nc(-c4ccc[nH]c4=O)no3)C2)n(C)c1=O 77099637 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biogenic,in-vitro OC[C@@H]1O[C@H](O[C@H]([C@H](O)CO)[C@H](O)c2cnn(-c3ccccc3)n2)[C@H](O)[C@H](O)[C@@H]1O 5734786 DEUYLKANTRPZII-BCOHLGCSSA-N 427.410 -3.161 0 40 IAAB O=C(C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O)NCCN1CCOCC1 12603929 MIJLBTHVXRQHES-OGWHTMIXSA-N 425.457 -1.117 0 40 IAAB biogenic,in-vitro CC(=O)Nc1nc2ncn([C@@H]3O[C@H]4[C@H](OC(=O)[C@@H]4OC(C)=O)[C@@H]3OC(C)=O)c2c(=O)[nH]1 226043426 FZFDHYPNZKTUHT-QHUBEEEXSA-N 435.349 -1.236 0 40 IAAB CCN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1 12535679 RYYLDDMIVCCKEG-LLVKDONJSA-N 441.466 -1.988 0 40 IAAB CCOC(=O)COCN(CN(CN(COCC(=O)OCC)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 103849970 QFADOGUKFZDFIB-UHFFFAOYSA-N 442.338 -1.543 0 40 IAAB Cc1cc(O)cc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1 2061000544 XZPNBJLXZMBECP-MPCDGNLBSA-N 448.421 -3.296 0 40 IAAB Cc1ccnn1CCC(=O)N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O 1615117347 GSFJCSHZJUEEID-RJZRQDKASA-N 427.845 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