PC-Compounds ::= { { id { id cid 70368057 }, 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 }, element { o, n, n, 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, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23 }, aid2 { 14, 22, 4, 9, 25, 6, 8, 5, 7, 6, 10, 11, 8, 24, 13, 12, 26, 27, 14, 28, 15, 29, 16, 17, 18, 30, 31, 15, 32, 19, 33, 20, 34, 23, 35, 21, 36, 21, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 7801, 10, -3 }, { 58611, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 31963, 10, -4 }, { 58611, 10, -4 }, { 86671, 10, -4 }, { 75932, 10, -4 }, { 58611, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 89962, 10, -4 }, { 95331, 10, -4 } }, y { { -4758, 10, -4 }, { 5, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -4653, 10, -4 }, { -25347, 10, -4 }, { 2, 10, 0 }, { -25, 10, -1 }, { -9792, 10, -4 }, { -20208, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -9725, 10, -4 }, { -4, 10, 0 }, { -69, 10, -2 }, { 81, 10, -2 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 1546, 10, -4 }, { -31546, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -23329, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { -381, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 }, { -4344, 10, -4 }, { -12804, 10, -4 }, { -15106, 10, -4 }, { -462, 10, -2 }, { -369, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 7, 10, 11, 12, 12, 14, 16, 17, 19, 20 }, aid2 { 6, 8, 5, 7, 6, 10, 11, 8, 14, 15, 16, 17, 15, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 367, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B20000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CC19E0632C6F2C81400A003246244008288202122 200898A03E6C980C26E2C4F1DB84342864D011C8E807B0C0F00E00400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-allyl-N-benzyl-6-methoxy-quinolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-methoxy-N-(phenylmethyl)-2-prop-2-enyl-4-quinolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-6-methoxy-2-prop-2-enylquinolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-6-methoxy-2-prop-2-enylquinolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-methoxy-N-(phenylmethyl)-2-prop-2-enyl-quinolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2-allyl-6-methoxy-4-quinolyl)-benzyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H20N2O/c1-3-7-16-12-20(21-14-15-8-5-4-6-9-15)1 8-13-17(23-2)10-11-19(18)22-16/h3-6,8-13H,1,7,14H2,2H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AHOOVRAPXBWZQX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "304.157563266" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "304.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C(N=C2C=C1)CC=C)NCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C(N=C2C=C1)CC=C)NCC3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 342, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "304.157563266" } }, count { heavy-atom 23, 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 } } }