16197146 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 58 59 60 61 62 35 8 8 8 8 7 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 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 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 17 19 19 20 20 21 21 22 22 22 25 25 26 26 27 27 28 29 29 29 30 31 32 32 33 33 34 34 35 35 36 23 11 14 11 17 18 34 62 18 22 48 24 27 53 24 28 10 12 13 37 11 38 39 40 14 41 15 16 18 19 42 20 43 21 44 45 23 46 23 47 25 26 24 49 50 30 51 31 52 28 32 33 30 31 34 54 55 35 56 36 57 58 59 36 60 61 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 9 10 12 13 37 1 1 11 2 10 3 40 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 58 59 60 61 62 13.7619 7.7619 7.7619 8.2619 6.7619 6.7619 4.6783 4.6783 9.7619 9.2619 8.2619 9.2619 10.7619 8.2619 11.2619 11.2619 8.2619 7.7619 12.2619 12.2619 7.7619 6.2619 12.7619 5.2619 6.7619 8.2619 3.732 3.732 6.7619 6.2619 7.7619 2.866 2.866 6.2619 2 2 10.0719 9.1542 9.8445 8.5719 9.5719 10.9519 10.9519 8.7368 8.7368 12.5719 12.5719 6.4519 6.8445 6.1542 6.4519 8.8819 4.8709 5.6419 8.0719 2.866 2.866 5.7869 5.7869 1.4631 1.4631 6.4519 1.7365 1.7365 0.0045 4.3346 -5.1917 3.4686 5.1393 3.5298 1.7365 0.8705 0.8705 2.6025 1.7365 2.6025 2.6025 0.8705 -0.8616 3.4686 2.6025 0.8705 -1.7276 4.3346 1.7365 4.3346 -1.7276 -2.5936 4.8346 3.8346 -3.4596 -2.5936 -3.4596 5.3346 3.3346 -4.3257 4.8346 3.8346 2.2734 0.2599 0.6584 0.3335 3.1395 3.1395 0.3335 -1.2601 -0.463 3.1395 0.3335 2.9316 4.5466 4.9452 -1.1907 -2.5936 5.7286 -2.5936 -3.9966 5.9546 2.7146 -3.9272 -4.7242 5.1446 3.5246 -5.7286 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 11 13 13 15 16 19 20 21 21 25 26 27 27 28 29 29 32 33 35 24 27 24 28 13 3 15 16 19 20 23 23 25 26 30 31 28 32 33 30 31 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 751 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000010000000000000000000000001600000003060C100000000005801F400001E0050080001AD0CF19F0731D8B6C99600A8032772740282882DA132A40999A0787CF89A7EA2C0B99DB770086CD603DCFBB790C0F00EC2000000000000208400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,4<I>S</I>)-<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2<I>H</I>-pyran-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-methylolbenzyl)oxy-3,4-dihydro-2H-pyran-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H26BrN3O4/c29-22-11-9-20(10-12-22)21-13-25(28(34)30-15-26-31-23-3-1-2-4-24(23)32-26)36-27(14-21)35-17-19-7-5-18(16-33)6-8-19/h1-13,21,27,33H,14-17H2,(H,30,34)(H,31,32)/t21-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HFBNRAUWTCHHMA-ZBLYBZFDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.11067 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H26BrN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C=C(OC1OCC2=CC=C(C=C2)CO)C(=O)NCC3=NC4=CC=CC=C4N3)C5=CC=C(C=C5)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H](C=C(O[C@@H]1OCC2=CC=C(C=C2)CO)C(=O)NCC3=NC4=CC=CC=C4N3)C5=CC=C(C=C5)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.11067 36 2 2 0 0 0 0 0 1 -1