PC-Compounds ::= { { id { id cid 53299582 }, 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 }, element { cl, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 19, 24, 13, 7, 13, 33, 11, 14, 14, 41, 42, 10, 30, 31, 12, 13, 14, 11, 12, 17, 15, 16, 18, 32, 20, 34, 21, 35, 22, 36, 23, 37, 20, 21, 38, 39, 23, 40, 25, 26, 27, 43, 28, 44, 29, 45, 29, 46, 47 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 81282, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 55301, 10, -4 }, { 67252, 10, -4 }, { 95312, 10, -4 }, { 67252, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 95312, 10, -4 }, { 67252, 10, -4 }, { 23284, 10, -4 }, { 72622, 10, -4 }, { 77991, 10, -4 }, { 98602, 10, -4 }, { 84573, 10, -4 }, { 112632, 10, -4 }, { 98602, 10, -4 }, { 112632, 10, -4 } }, y { { -24158, 10, -4 }, { 306, 10, -2 }, { -294, 10, -2 }, { -144, 10, -2 }, { -444, 10, -2 }, { -444, 10, -2 }, { -94, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 6, 10, -2 }, { -394, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -394, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { -24053, 10, -4 }, { -44747, 10, -4 }, { 206, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -29192, 10, -4 }, { -39608, 10, -4 }, { 356, 10, -2 }, { 306, 10, -2 }, { 456, 10, -2 }, { 356, 10, -2 }, { 506, 10, -2 }, { 456, 10, -2 }, { -15226, 10, -4 }, { -8323, 10, -4 }, { -182, 10, -2 }, { -113, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -17854, 10, -4 }, { -50946, 10, -4 }, { 187, 10, -2 }, { 187, 10, -2 }, { -42729, 10, -4 }, { -506, 10, -2 }, { -413, 10, -2 }, { 244, 10, -2 }, { 487, 10, -2 }, { 325, 10, -2 }, { 568, 10, -2 }, { 487, 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 }, aid1 { 5, 5, 8, 8, 9, 9, 9, 10, 10, 11, 15, 16, 17, 18, 19, 19, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 11, 14, 12, 14, 11, 12, 17, 15, 16, 18, 20, 21, 22, 23, 20, 21, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 534, 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 4 }, { 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 5 }, { 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 '00000371E07B30000400000000000000000000000000000000003C60 C1000000000000B1F400001E02100000000C0EC19E2431F6F2C81400A803277274008288292527 200898A13E6ED88C26FAC5F79B8639A8E4C613C8E9E798D9C29E20004020000200004000804000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]quinoline-3-ca rboxamide" }, { 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 "2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]-3-quinolineca rboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]quinoli ne-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]quinoline-3-ca rboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanyl-6-chloranyl-N-[(4-phenoxyphenyl)methyl]quinoline- 3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-6-chloro-N-(4-phenoxybenzyl)quinoline-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H18ClN3O2/c24-17-8-11-21-16(12-17)13-20(22(25) 27-21)23(28)26-14-15-6-9-19(10-7-15)29-18-4-2-1-3-5-18/h1-13H,14H2,(H2,25,27)( H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FQMYXCFXFKWUCK-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 { 53, 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 "403.1087545" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H18ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=C(N=C4C=CC(=CC4=C3)Cl )N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=C(N=C4C=CC(=CC4=C3)Cl )N" }, { 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 { 772, 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 "403.1087545" } }, count { heavy-atom 29, 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 } } }