PC-Compounds ::= { { id { id cid 69608227 }, atoms { aid { 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 }, element { cl, f, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 31, 33 }, aid2 { 14, 25, 9, 10, 8, 17, 39, 17, 33, 21, 51, 52, 30, 33, 12, 13, 11, 34, 35, 14, 15, 18, 19, 14, 36, 15, 37, 38, 20, 21, 23, 24, 25, 40, 26, 41, 22, 42, 43, 44, 27, 31, 28, 45, 30, 32, 29, 29, 46, 28, 47, 48, 49, 50, 32, 53 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, triple, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 4269, 10, -3 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 48059, 10, -4 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3403, 10, -3 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 9136, 10, -3 } }, y { { -256, 10, -2 }, { -706, 10, -2 }, { -356, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 644, 10, -2 }, { 194, 10, -2 }, { -56, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { -506, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { 494, 10, -2 }, { 94, 10, -2 }, { -556, 10, -2 }, { -556, 10, -2 }, { 444, 10, -2 }, { 594, 10, -2 }, { 344, 10, -2 }, { 444, 10, -2 }, { 194, 10, -2 }, { -656, 10, -2 }, { -656, 10, -2 }, { 294, 10, -2 }, { 344, 10, -2 }, { -706, 10, -2 }, { 244, 10, -2 }, { 294, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { -41677, 10, -4 }, { -34774, 10, -4 }, { -75, 10, -2 }, { -75, 10, -2 }, { -237, 10, -2 }, { 75, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { 475, 10, -2 }, { 58323, 10, -4 }, { 65226, 10, -4 }, { 475, 10, -2 }, { -687, 10, -2 }, { 232, 10, -2 }, { 313, 10, -2 }, { -768, 10, -2 }, { 306, 10, -2 }, { 706, 10, -2 }, { 613, 10, -2 }, { 63, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 16, 16, 17, 18, 19, 20, 22, 23, 24, 25, 26, 27 }, aid2 { 17, 33, 30, 33, 12, 13, 14, 15, 18, 19, 14, 15, 20, 23, 24, 25, 26, 22, 27, 28, 30, 29, 29, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 669, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BA1000400000000000000000000000000000000003C60 C100000000000001D400001F02100000000C0EE19A2E3DF696C81400E012366764088288293127 E009D8A02E6F988C2EE3C5FBDB863C28ECD013C8E827B0C0600E00400200020008000080040004 001000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[2-[3-(aminomethyl)phenyl]ethynyl]-N-[3-chloro-4-[(3-flu orophenyl)methoxy]phenyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[2-[3-(aminomethyl)phenyl]ethynyl]-N-[3-chloro-4-[(3-flu orophenyl)methoxy]phenyl]-4-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[2-[3-(aminomethyl)phenyl]ethynyl]-N-[3-chloro-4- [(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[2-[3-(aminomethyl)phenyl]ethynyl]-N-[3-chloro-4-[(3-flu orophenyl)methoxy]phenyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[2-[3-(aminomethyl)phenyl]ethynyl]-N-[3-chloranyl-4-[(3- fluorophenyl)methoxy]phenyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-[2-[3-(aminomethyl)phenyl]ethynyl]pyrimidin-4-yl]-[3-ch loro-4-(3-fluorobenzyl)oxy-phenyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H20ClFN4O/c27-24-13-23(9-10-25(24)33-16-20-5-2 -6-22(28)12-20)32-26-21(15-30-17-31-26)8-7-18-3-1-4-19(11-18)14-29/h1-6,9-13,1 5,17H,14,16,29H2,(H,30,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NIYPSGUYRCQIOA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.1309671" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H20ClFN4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4) F)Cl)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4) F)Cl)CN" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 731, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.1309671" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }