PC-Compounds ::= { { id { id cid 68830064 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24 }, aid2 { 7, 13, 9, 21, 11, 22, 6, 15, 6, 7, 8, 10, 12, 9, 25, 11, 11, 26, 15, 27, 14, 16, 17, 19, 28, 18, 29, 20, 30, 20, 31, 23, 32, 33, 34, 35, 36, 37, 38, 39, 24, 40, 41, 42, 43 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 14, lbottom 32, right 23, rtop 24, rbottom 40, parity same, type planar } }, 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 { { 54804, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63406, 10, -4 }, { 63291, 10, -4 }, { 63981, 10, -4 }, { 72124, 10, -4 }, { 71893, 10, -4 }, { 80726, 10, -4 }, { 54573, 10, -4 }, { 8061, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54458, 10, -4 }, { 6306, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 69338, 10, -4 }, { 69338, 10, -4 }, { 72196, 10, -4 }, { 71821, 10, -4 }, { 86131, 10, -4 }, { 4924, 10, -3 }, { 85943, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 49053, 10, -4 }, { 66221, 10, -4 }, { 68393, 10, -4 }, { 59898, 10, -4 } }, y { { 2624, 10, -4 }, { -7722, 10, -4 }, { -27722, 10, -4 }, { -28068, 10, -4 }, { -12722, 10, -4 }, { -22722, 10, -4 }, { -7375, 10, -4 }, { -7722, 10, -4 }, { -12722, 10, -4 }, { -27722, 10, -4 }, { -22722, 10, -4 }, { -12514, 10, -4 }, { 7724, 10, -4 }, { 17723, 10, -4 }, { -2293, 10, -3 }, { 2824, 10, -4 }, { 22823, 10, -4 }, { 7924, 10, -4 }, { 22623, 10, -4 }, { 17924, 10, -4 }, { 2278, 10, -4 }, { -37722, 10, -4 }, { 32622, 10, -4 }, { 37722, 10, -4 }, { -1522, 10, -4 }, { -33922, 10, -4 }, { -9393, 10, -4 }, { -26051, 10, -4 }, { -3375, 10, -4 }, { 29023, 10, -4 }, { 4886, 10, -4 }, { 19461, 10, -4 }, { 21085, 10, -4 }, { 2278, 10, -4 }, { 8478, 10, -4 }, { 2278, 10, -4 }, { -37722, 10, -4 }, { -43922, 10, -4 }, { -37722, 10, -4 }, { 3566, 10, -3 }, { 32389, 10, -4 }, { 40884, 10, -4 }, { 43055, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 5, 6, 7, 8, 9, 10, 12, 13, 13, 14, 16, 17, 18 }, aid2 { 6, 15, 6, 7, 8, 10, 12, 9, 11, 11, 15, 14, 16, 17, 18, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 414, 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 0 }, { 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 '00000371E07A30000000000000000000000000000000000000003C60 80000000000000B1F400001E00000000000C0CC19E063EC6F2081400A003346744008288203122 2008D8203EEC980D26E2C4B19B86382AE6C019CAE807F0F0BF0E20400102000A40004080020400 148000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline" }, { 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 "6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoli ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H19NO3/c1-4-7-14-8-5-6-9-17(14)24-18-10-11-21- 16-13-20(23-3)19(22-2)12-15(16)18/h4-13H,1-3H3/b7-4-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MESLZWOAKCYECS-DAXSKMNVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 47, 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 "321.13649347" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H19NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "321.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC=CC1=CC=CC=C1OC2=C3C=C(C(=CC3=NC=C2)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C/C=C\C1=CC=CC=C1OC2=C3C=C(C(=CC3=NC=C2)OC)OC" }, { 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 { 406, 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 "321.13649347" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }