60188656 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 49 50 51 52 53 54 55 8 8 8 7 7 6 6 6 6 6 6 6 6 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 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 31 31 31 10 40 11 25 31 7 8 11 13 7 8 9 32 10 33 13 34 12 14 35 36 15 16 17 18 37 19 38 39 20 41 21 22 20 42 23 24 43 25 44 26 45 28 46 29 47 27 27 48 49 30 50 30 51 52 53 54 55 1 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 6 7 9 8 32 2 1 7 4 6 10 33 1 1 8 4 13 6 34 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 49 50 51 52 53 54 55 4.989 6.3301 2.866 7.1962 9.9033 7.1962 6.489 7.9033 7.1962 5.489 7.1962 6.3301 8.9033 8.0622 8.0622 6.3301 5.4641 8.0622 8.0622 7.1962 4.5981 5.4641 7.1962 8.9282 3.732 4.5981 3.732 7.1962 8.9282 8.0622 2 6.4108 6.2518 8.1405 4.9064 5.5967 8.5991 8.2742 8.6728 4.369 5.7932 8.5991 7.1962 4.5981 6.001 6.6592 9.4651 4.5981 3.1951 6.6592 9.4651 8.0622 2.31 1.4631 1.69 0.116 1.4571 -2.9571 -0.0429 -0.75 -1.4571 -0.75 -0.75 -2.4571 -0.75 0.9571 -2.9571 -0.75 -2.9571 1.4571 -3.9571 -2.4571 -3.9571 2.4571 -4.4571 -2.9571 -1.4571 2.9571 2.9571 -2.4571 -0.9571 -1.4571 3.9571 3.9571 4.4571 -2.4571 -1.7824 -0.1772 -0.1772 -0.9621 -1.3606 -2.6471 0.8745 1.5648 0.116 -4.2671 -4.2671 -5.0771 -3.5771 -1.1471 2.6471 2.6471 -0.3371 -1.1471 4.2671 4.2671 5.0771 -1.9202 -2.1471 -2.994 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 8 9 9 12 14 16 17 17 18 19 19 21 22 23 24 25 26 28 29 32 10 13 12 14 16 18 20 21 22 20 23 24 25 26 28 29 27 27 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 652 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000005800000000003060C0000000000000015000001E00000800000D2CE198063206830006009806215210000208002020000888010E08880EB63284B51B84702024C61198A80FB8C8F08E80000100001000000000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-4-(hydroxymethyl)-3-[2-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-4-(hydroxymethyl)-3-[2-(3-methoxyphenyl)phenyl]-1-(1-oxo-2-phenylethyl)-2-azetidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>S</I>,4<I>S</I>)-4-(hydroxymethyl)-3-[2-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-4-(hydroxymethyl)-3-[2-(3-methoxyphenyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-4-(hydroxymethyl)-3-[2-(3-methoxyphenyl)phenyl]-1-(2-phenylethanoyl)azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-3-[2-(3-methoxyphenyl)phenyl]-4-methylol-1-(2-phenylacetyl)azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24N2O3/c1-31-20-11-7-10-19(15-20)21-12-5-6-13-22(21)26-23(16-27)28(24(26)17-29)25(30)14-18-8-3-2-4-9-18/h2-13,15,23-24,26,29H,14,17H2,1H3/t23-,24+,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KTMDQLJAGLLMRU-GSLIJJQTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.17869263 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H24N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=CC=CC=C2C3C(N(C3C#N)C(=O)CC4=CC=CC=C4)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=CC=CC=C2[C@@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=CC=C4)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.17869263 31 3 3 0 0 0 0 0 1 -1