9552071 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 8 8 7 7 7 7 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 1 1 1 2 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 5 46 6 47 8 12 30 9 13 31 16 17 8 9 10 11 20 21 22 23 24 25 26 27 28 29 14 16 32 15 17 33 34 35 36 37 38 39 18 19 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 12 3 16 14 32 2 1 13 4 17 15 33 2 1 5 -1 1 16 12 18 1 1 6 -1 2 17 13 19 1 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 2.5369 12.9292 6.001 9.4651 3.403 12.0632 7.7331 6.8671 8.5991 7.2331 8.2331 5.135 10.3312 5.135 10.3312 4.269 11.1972 4.269 11.1972 6.4685 7.2656 8.9976 8.2006 7.77 6.9231 6.6962 7.6962 8.5431 8.77 6.001 9.4651 5.135 9.7942 4.515 5.135 5.755 10.9512 10.3312 9.7112 4.889 4.269 3.649 10.5772 11.1972 11.8172 2 13.4662 -0 -0 0 0 -0.5 0.5 0 -0.5 0.5 0.866 -0.866 -0.5 0.5 -1.5 1.5 -0 -0 1 -1 -0.9749 -0.9749 0.9749 0.9749 1.176 1.403 0.556 -1.176 -1.403 -0.556 0.62 -0.62 0.12 0.81 -1.5 -2.12 -1.5 1.5 2.12 1.5 1 1.62 1 -1 -1.62 -1 -0.31 0.31 6 6 12 13 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B000000000000000000000000000000000000000000000000000000000000000001C00140800000E28C10004020002D000002001002000000000000000000000803800000000000040000400000010008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-[[3-[[(1R,2E)-2-hydroxyimino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]-2-butanone oxime IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>N</I><I>E</I>)-<I>N</I>-[(3<I>R</I>)-3-[[3-[[(2<I>R</I>,3<I>E</I>)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethyl-propyl]amino]butan-2-ylidene]hydroxylamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-[[3-[[(1R,2E)-2-hydroximino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BPNZYADGDZPRTK-UDUYQYQQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.22122615 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H28N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=NO)C)NCC(C)(C)CNC(C)C(=NO)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](NCC(CN[C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.22122615 19 2 2 0 2 2 0 0 1 -1