PC-Compounds ::= { { id { id cid 66602905 }, 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 }, element { 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, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 2, 8, 11, 3, 7, 4, 9, 13, 14, 6, 7, 15, 8, 16, 28, 29, 10, 30, 12, 19, 13, 31, 14, 20, 32, 33, 17, 34, 18, 35, 18, 21, 22, 23, 24, 36, 37, 38, 39, 40, 41, 42, 43, 44, 25, 45, 26, 46, 27, 47, 27, 48, 49 }, order { double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 48, 49 }, conformers { { x { { 2918, 10, -3 }, { 37841, 10, -4 }, { 38001, 10, -4 }, { 29021, 10, -4 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 4752, 10, -3 }, { 47688, 10, -4 }, { 2008, 10, -3 }, { 38334, 10, -4 }, { 2, 10, 0 }, { 28937, 10, -4 }, { 55601, 10, -4 }, { 3768, 10, -3 }, { 55681, 10, -4 }, { 4666, 10, -3 }, { 56405, 10, -4 }, { 38372, 10, -4 }, { 64361, 10, -4 }, { 46622, 10, -4 }, { 56521, 10, -4 }, { 65007, 10, -4 }, { 65238, 10, -4 }, { 73724, 10, -4 }, { 7384, 10, -3 }, { 5187, 10, -3 }, { 23811, 10, -4 }, { 52829, 10, -4 }, { 14747, 10, -4 }, { 14619, 10, -4 }, { 23556, 10, -4 }, { 60934, 10, -4 }, { 32275, 10, -4 }, { 32172, 10, -4 }, { 38396, 10, -4 }, { 44572, 10, -4 }, { 6744, 10, -3 }, { 69742, 10, -4 }, { 61281, 10, -4 }, { 52822, 10, -4 }, { 46598, 10, -4 }, { 40422, 10, -4 }, { 51188, 10, -4 }, { 64935, 10, -4 }, { 6531, 10, -3 }, { 79058, 10, -4 }, { 79245, 10, -4 } }, y { { 5288, 10, -4 }, { 288, 10, -4 }, { -10127, 10, -4 }, { -15405, 10, -4 }, { 15288, 10, -4 }, { 20288, 10, -4 }, { 5288, 10, -4 }, { 15288, 10, -4 }, { -15333, 10, -4 }, { -26182, 10, -4 }, { 219, 10, -4 }, { -31679, 10, -4 }, { -10197, 10, -4 }, { -26254, 10, -4 }, { 20356, 10, -4 }, { 30703, 10, -4 }, { 30772, 10, -4 }, { 3598, 10, -3 }, { -31082, 10, -4 }, { -41679, 10, -4 }, { 35739, 10, -4 }, { 4598, 10, -3 }, { -41081, 10, -4 }, { -25982, 10, -4 }, { -4598, 10, -3 }, { -30881, 10, -4 }, { -40881, 10, -4 }, { 2188, 10, -4 }, { 18388, 10, -4 }, { -1213, 10, -3 }, { 3381, 10, -4 }, { -13276, 10, -4 }, { -29334, 10, -4 }, { 17194, 10, -4 }, { 33741, 10, -4 }, { -41703, 10, -4 }, { -47879, 10, -4 }, { -41655, 10, -4 }, { 30358, 10, -4 }, { 38818, 10, -4 }, { 4112, 10, -3 }, { 46004, 10, -4 }, { 5218, 10, -3 }, { 45956, 10, -4 }, { -44243, 10, -4 }, { -19782, 10, -4 }, { -5218, 10, -3 }, { -27719, 10, -4 }, { -43918, 10, -4 } }, 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, aromatic, aromatic, aromatic }, aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 9, 10, 11, 12, 15, 16, 17, 19, 19, 23, 24, 25, 26 }, aid2 { 2, 8, 11, 3, 7, 4, 9, 13, 14, 6, 7, 15, 8, 16, 10, 12, 13, 14, 17, 18, 18, 23, 24, 25, 26, 27, 27 } } } } } }, charge 1, 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 { 508, 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 0 }, { 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 1 }, { 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 '00000371E07A00000000000000000000000000000000000000003C78 C1020000000000B1FE00001C00000000000C08C11E043EC0F30C1800A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,10,11-trimethyl-2-phenyl-isoquinolino[2,1-b]isoquinolin- 7-ium" }, { 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 "3,10,11-trimethyl-2-phenylisoquinolino[2,1-b]isoquinolin-7 -ium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,10,11-trimethyl-2-phenylisoquinolino[2,1-b]isoquinolin-7 -ium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,10,11-trimethyl-2-phenylisoquinolino[2,1-b]isoquinolin-7 -ium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,10,11-trimethyl-2-phenyl-isoquinolino[2,1-b]isoquinolin- 7-ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,10,11-trimethyl-2-phenyl-isoquinolin[2,1-b]isoquinolin-7 -ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H22N/c1-17-11-22-14-26-25-15-24(20-7-5-4-6-8-2 0)19(3)13-21(25)9-10-27(26)16-23(22)12-18(17)2/h4-16H,1-3H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QRGNYIAFVCCGHV-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 { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.175224706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H22N+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C=C1C3=CC=CC=C3)C4=[N+](C=C2)C=C5C=C(C(=CC5=C4)C )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C=C1C3=CC=CC=C3)C4=[N+](C=C2)C=C5C=C(C(=CC5=C4)C )C" }, { 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 { 41, 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 "348.175224706" } }, count { heavy-atom 27, 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 } } }