42628521 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 16 8 8 8 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 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 27 14 18 9 42 12 26 27 6 7 12 13 14 28 8 29 30 9 31 32 10 33 11 34 35 12 36 37 15 38 39 40 41 16 17 19 43 20 44 22 23 21 45 21 46 47 24 48 25 49 26 50 26 51 52 53 54 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 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 5 13 14 28 1 1 9 2 10 8 33 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 5.4641 7.264 4.6473 2 6.3301 6.3301 7.2311 7.4536 6.8301 5.8301 5.2066 5.4292 7.1962 5.4641 7.1962 8.0622 6.3301 4.5981 8.0622 6.3301 7.1962 3.732 4.5981 2.866 3.732 2.866 2 6.8671 7.3691 7.8511 8.0122 7.8402 7.4462 5.9681 5.2715 4.8201 4.648 7.8067 7.4082 5.252 4.8535 6.9148 8.5991 5.7932 8.5991 5.7932 7.1962 3.732 5.135 2.3291 3.732 1.38 2 2.62 -1.5519 4.0397 0.7585 -3.5519 0.9481 -0.0519 1.3819 2.3569 3.1387 3.1387 2.3569 1.3819 -0.5519 -0.5519 -1.5519 -2.0519 -2.0519 -2.0519 -3.0519 -3.0519 -3.5519 -1.5519 -3.0519 -2.0519 -3.5519 -3.0519 -4.5519 -0.3619 0.7775 1.3819 2.0879 2.8416 3.2081 3.7432 3.4077 2.8416 2.0879 -0.6596 0.0307 0.0307 -0.6596 4.5519 -1.7419 -1.7419 -3.3619 -3.3619 -4.1719 -0.9319 -3.3619 -1.7419 -4.1719 -4.5519 -5.1719 -4.5519 5 6 8 8 8 8 8 8 8 8 8 8 8 8 6 9 15 15 16 17 18 18 19 20 22 23 24 25 14 2 16 17 19 20 22 23 21 21 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 447 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000400000000000000000000000000000000000306000000580000000014000001E04000800000C3CE5D806B207830006088802215210000208002028100888190E08880C3632A4B11B84702026C611A8A807BAC8800E00800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-1-[(1S)-1-benzyl-2-(4-methoxyphenyl)sulfanyl-ethyl]-5-hydroxy-azepan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-5-hydroxy-1-[(2S)-1-[(4-methoxyphenyl)thio]-3-phenylpropan-2-yl]-2-azepanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>)-5-hydroxy-1-[(2<I>S</I>)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-5-hydroxy-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenyl-propan-2-yl]-5-oxidanyl-azepan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-1-[(1S)-1-benzyl-2-[(4-methoxyphenyl)thio]ethyl]-5-hydroxy-azepan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27NO3S/c1-26-20-8-10-21(11-9-20)27-16-18(15-17-5-3-2-4-6-17)23-14-13-19(24)7-12-22(23)25/h2-6,8-11,18-19,24H,7,12-16H2,1H3/t18-,19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVVASRCCLWSDIL-OALUTQOASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.17116490 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)SCC(CC2=CC=CC=C2)N3CCC(CCC3=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)SC[C@H](CC2=CC=CC=C2)N3CC[C@H](CCC3=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.17116490 27 2 2 0 0 0 0 0 1 -1