44434949 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 22 23 24 12 20 25 6 8 30 20 24 25 43 44 7 26 27 10 11 9 28 29 15 16 13 31 14 32 13 14 33 34 17 35 18 36 19 37 19 38 39 21 23 40 23 24 25 41 42 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 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 9.7942 13.2583 5.4641 11.5263 14.1244 6.3301 7.1962 4.5981 3.732 8.0622 7.1962 8.9282 8.9282 8.0622 2.866 3.732 2 2.866 2 10.6603 10.6603 12.3923 11.5263 12.3923 13.2583 6.7287 5.9316 4.9966 4.1996 5.4641 8.0622 6.6592 9.4651 8.0622 2.866 4.269 1.4631 2.866 1.4631 10.1233 11.5263 12.9292 14.6613 14.1244 -1.5 1.5 -0 -1.5 0 0.5 -0 0.5 0 0.5 -1 -1 -0 -1.5 0.5 -1 0 -1.5 -1 -1 -0 0 0.5 -1 0.5 0.9749 0.9749 0.9749 0.9749 -0.62 1.12 -1.31 0.31 -2.12 1.12 -1.31 0.31 -2.12 -1.31 0.31 1.12 -1.31 0.31 -0.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 9 9 10 11 12 12 15 16 17 18 20 21 22 22 20 24 10 11 15 16 13 14 13 14 17 18 19 19 21 23 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 404 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C608000000000000001D000001E00100000000C04C19A043C8692C81400A8023177540082882035222008D8A13E6CD80C26FAC4F59B8E39A8E4C011C8E9C798D5020E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[(benzylamino)methyl]phenoxy]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[[(phenylmethyl)amino]methyl]phenoxy]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[(benzylamino)methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[(benzylamino)methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[[(phenylmethyl)amino]methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[4-[(benzylamino)methyl]phenoxy]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19N3O2/c21-20(24)17-8-11-19(23-14-17)25-18-9-6-16(7-10-18)13-22-12-15-4-2-1-3-5-15/h1-11,14,22H,12-13H2,(H2,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LUBVSQAMVPXMBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.147726857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNCC2=CC=C(C=C2)OC3=NC=C(C=C3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNCC2=CC=C(C=C2)OC3=NC=C(C=C3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.147726857 25 0 0 0 0 0 0 0 1 -1