60193457 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 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 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 4 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 27 27 27 12 14 39 22 27 6 9 12 15 7 14 28 9 13 29 10 11 12 30 15 31 11 32 33 34 35 16 17 36 37 18 19 20 38 21 40 22 23 21 41 42 24 25 43 26 44 26 45 46 47 48 49 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 6 4 7 14 28 1 1 7 6 13 9 29 2 1 9 4 7 15 31 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 48 49 4.5981 3.257 2.866 5.4641 8.1712 4.757 5.4641 6.3301 6.1712 7.3301 6.8301 5.4641 5.4641 3.757 7.1712 4.5981 6.3301 4.5981 3.732 6.3301 5.4641 2.866 3.732 2 2.866 2 2 4.5197 6.2494 6.4906 6.4085 7.4378 7.9127 7.3051 6.3552 3.1744 3.8647 6.8671 2.637 4.0611 6.8671 5.4641 4.269 1.4631 2.866 1.4631 1.69 1.4631 2.31 2.5241 1.183 -2.8901 1.0241 0.317 0.317 -0.3901 2.5241 0.317 2.5241 3.3901 2.0241 -1.3901 0.317 0.317 -1.8901 -1.8901 -2.8901 -1.3901 -2.8901 -3.3901 -1.8901 -0.3901 -1.3901 0.1099 -0.3901 -3.3901 0.8898 -0.7154 1.9252 0.8898 1.9135 2.7362 3.7886 3.7886 0.1049 -0.2936 -1.5801 1.183 -3.2001 -3.2001 -4.0101 -0.0801 -1.7001 0.7299 -0.0801 -2.8532 -3.7001 -3.9271 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 6 7 9 13 13 16 17 18 19 19 20 22 23 24 25 14 29 15 16 17 18 20 21 22 23 21 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 596 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000001800580000000000306000000000000000014000001E00000800000D2CE198063206830006009806215210000208002020000888010E08880EB63284B11B84702024C61198A80FB0C0F00E80000000001800000000000000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-1-cyclopropylcarbonyl-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-1-(cyclopropanecarbonyl)-3-[2-(2-methoxyphenyl)phenyl]-4-methylol-azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O3/c1-27-20-9-5-4-7-16(20)15-6-2-3-8-17(15)21-18(12-23)24(19(21)13-25)22(26)14-10-11-14/h2-9,14,18-19,21,25H,10-11,13H2,1H3/t18-,19-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MQRHIFKBSDFWOC-SBHAEUEKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2=CC=CC=C2C3C(N(C3C#N)C(=O)C4CC4)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2=CC=CC=C2[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)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 2021.05.07 362.16304257 27 3 3 0 0 0 0 0 1 -1