60183709 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 56 57 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 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 29 29 30 31 31 31 10 13 48 28 31 6 8 10 17 7 13 32 8 14 33 17 34 10 11 12 35 15 36 37 16 38 39 40 41 18 19 16 42 43 44 45 20 46 21 47 22 49 22 50 23 24 25 26 27 28 51 29 52 30 30 53 54 55 56 57 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 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 1 1 1 2 1 2 1 1 1 1 1 1 6 4 7 13 32 1 1 7 6 14 8 33 2 1 8 4 17 7 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 56 57 3.9611 2.62 3.0951 4.8271 7.5342 4.12 4.8271 5.5342 5.6931 4.8271 6.6067 5.7977 3.12 4.8271 7.2758 6.7758 6.5342 3.9611 5.6931 3.9611 5.6931 4.8271 4.8271 4.8271 4.8271 3.9611 5.6931 3.9611 5.6931 4.8271 3.0951 3.8827 5.3999 5.7715 5.7256 6.2967 7.1083 5.7328 5.1777 2.5374 3.2277 7.6907 7.7774 7.3422 6.5842 3.4242 6.2301 2 3.4242 6.2301 3.4242 6.2301 6.2301 4.8271 2.4751 3.0951 3.7151 5.3559 4.0148 -5.5583 3.8559 3.1488 3.1488 2.4417 3.1488 5.3559 4.8559 4.9492 6.3504 3.1488 1.4417 5.6923 6.5583 3.1488 0.9417 0.9417 -0.0583 -0.0583 -0.5583 -1.5583 -2.5583 -3.5583 -4.0583 -4.0583 -5.0583 -5.0583 -5.5583 -6.5583 3.7216 2.2044 3.7216 4.7367 4.4122 4.5847 6.967 6.3504 2.9367 2.5382 5.2316 6.0567 6.8105 7.148 1.2517 1.2517 4.0148 -0.3683 -0.3683 -3.7483 -3.7483 -5.3683 -6.1783 -6.5583 -7.1783 -6.5583 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 6 7 8 14 14 18 19 20 21 25 25 26 27 28 29 13 14 17 18 19 20 21 22 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 744 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 00000371E07B3000000000000000000000000000580180000000306000000000000000014000001E00000800000D2CE19806320683000600D816215210080208002020000888010E08880EB63284B11B84702024C61198A80FB8C8F00EC0000100000000008000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-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>)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-1-cyclopentylcarbonyl-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-methylol-azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N2O3/c1-31-22-8-4-5-19(15-22)10-9-18-11-13-20(14-12-18)25-23(16-27)28(24(25)17-29)26(30)21-6-2-3-7-21/h4-5,8,11-15,21,23-25,29H,2-3,6-7,17H2,1H3/t23-,24+,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NZRLAZMLSBIGNN-GVAUOCQISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4CCCC4)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CCCC4)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 2021.05.07 414.19434270 31 3 3 0 0 0 0 0 1 -1