70693296 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 15 15 8 8 8 8 8 8 8 8 7 7 7 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 2 2 2 3 4 5 6 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 20 21 21 22 22 23 23 24 24 25 26 27 27 27 3 4 7 14 5 6 8 14 31 32 33 34 19 24 27 14 15 29 15 20 19 21 37 28 16 17 30 18 19 20 35 36 22 23 25 38 26 39 25 26 40 41 42 43 44 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 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 8.9282 8.0622 9.7942 9.4282 8.0622 9.0622 8.4282 7.0622 4.5981 2 7.1962 8.0622 5.4641 8.0622 7.1962 6.3301 6.3301 7.1962 5.4641 8.0622 4.5981 4.5981 3.732 2.866 3.732 2.866 2 8.0622 6.6592 5.7932 10.3312 10.0482 7.5252 9.3722 7.1962 8.5991 6.001 5.135 3.732 3.732 2.3291 2.62 2 1.38 -2.095 -3.595 -1.595 -2.961 -4.595 -3.595 -1.229 -3.595 0.405 3.905 -2.095 -0.595 1.905 -2.595 -1.095 -0.595 0.405 0.905 0.905 0.405 2.405 3.405 1.905 3.405 3.905 2.405 4.905 -1.975 -2.405 -0.905 -1.905 -2.961 -4.905 -4.1319 1.525 0.715 2.215 3.715 1.285 4.525 2.095 4.905 5.525 4.905 8 8 8 8 8 8 8 8 8 8 8 8 12 12 15 16 17 18 21 21 22 23 24 24 15 20 16 17 18 20 22 23 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E0733C030000000000000000000000000000000000003C400000000000000001C000001E08100820000C0CC19A063FF692C81410A8423777748082882935222009D8A13E6CD88C2672C4B59B8431286CD413C8E9A7B440000A00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[4-[(4-methoxyphenyl)carbamoyl]-2-pyridyl]amino]-phosphono-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[4-[(4-methoxyanilino)-oxomethyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[4-[(4-methoxyphenyl)carbamoyl]pyridin-2-yl]amino]-phosphonomethyl]phosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[4-[(4-methoxyphenyl)carbamoyl]pyridin-2-yl]amino]-phosphonomethyl]phosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[4-[(4-methoxyphenyl)carbamoyl]pyridin-2-yl]amino]-phosphono-methyl]phosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[4-[(4-methoxyphenyl)carbamoyl]-2-pyridyl]amino]-phosphono-methyl]phosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17N3O8P2/c1-25-11-4-2-10(3-5-11)16-13(18)9-6-7-15-12(8-9)17-14(26(19,20)21)27(22,23)24/h2-8,14H,1H3,(H,15,17)(H,16,18)(H2,19,20,21)(H2,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IRRFNGFCJADMHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.04908850 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17N3O8P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)NC(P(=O)(O)O)P(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)NC(P(=O)(O)O)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.04908850 27 0 0 0 0 0 0 0 1 -1