91681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 18 18 18 20 21 21 21 22 22 22 23 23 23 14 45 14 17 19 6 17 31 7 8 14 8 10 24 25 26 11 12 15 27 21 28 29 13 19 30 17 20 16 32 33 18 34 35 20 22 36 19 37 38 39 40 41 42 23 43 44 46 47 48 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 8 7 14 2 1 7 6 10 8 24 2 1 9 11 12 15 27 1 1 11 9 19 13 30 2 1 16 13 22 20 36 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5.5981 6.4641 6.4641 7.721 4.732 4.732 3.732 4.232 6.4641 2.866 6.4641 5.5981 5.5981 5.5981 7.4103 4.732 5.5981 7.9939 7.4103 4.732 2 3.866 3.866 3.8925 4.707 3.7571 6.554 2.4675 3.2646 6.554 4.1951 5.1996 5.9966 7.9477 7.1593 4.732 8.4548 8.4548 4.1951 2.31 1.4631 1.69 3.654 3.2554 6.135 3.246 3.866 4.486 3.345 1.845 0.845 -3.4102 0.845 1.845 1.845 2.711 -1.155 1.345 -2.155 -0.655 -2.655 2.345 -0.8503 -2.155 0.345 -1.655 -2.4597 -1.155 1.845 -2.655 -3.655 1.2461 3.1096 3.1096 -0.3098 0.8701 0.8701 -3.0002 0.535 -3.13 -3.13 -0.541 -0.2834 -2.775 -2.0697 -1.2403 -0.845 2.3819 2.155 1.3081 -2.0724 -2.7627 3.655 -3.655 -4.275 -3.655 6 5 6 6 5 6 7 9 11 16 5 10 27 30 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000001800000180000000200000000000000040000000001E00100800000D8C818000020802C002008802A1D2180080000020000000080180004802001200812004400004940098018398CBC0AE80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-1-[[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl]-oxomethyl]amino]-2-ethyl-1-cyclopropanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>S</I>)-1-[[(3<I>a</I><I>S</I>,6<I>R</I>,7<I>a</I><I>S</I>)-6-ethyl-1-oxo-2,3,3<I>a</I>,6,7,7<I>a</I>-hexahydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxidanylidene-2,3,3a,6,7,7a-hexahydroinden-4-yl]carbonylamino]-2-ethyl-cyclopropane-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-keto-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FMGBNISRFNDECK-CZSBRECXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.17835828 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H25NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1CC2C(CCC2=O)C(=C1)C(=O)NC3(CC3CC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)N[C@]3(C[C@@H]3CC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.17835828 23 5 5 0 0 0 0 0 1 -1