PC-Compounds ::= { { id { id cid 67435205 }, 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, 54, 55, 56, 57, 58, 59, 60 }, element { 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, c, h, h, h, h, h, h, h, h, h, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 5, 12, 18, 26, 4, 9, 7, 30, 31, 6, 32, 33, 8, 34, 35, 10, 36, 37, 15, 16, 38, 11, 17, 13, 39, 40, 14, 19, 14, 41, 18, 42, 43, 44, 45, 46, 47, 48, 49, 50, 21, 51, 20, 22, 52, 23, 24, 22, 53, 54, 25, 27, 28, 55, 26, 56, 57, 29, 58, 29, 59, 60 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 8158, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 8158, 10, -3 }, { 90641, 10, -4 }, { 90641, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 75932, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 6069, 10, -3 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 4666, 10, -3 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 81509, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 81509, 10, -4 }, { 95999, 10, -4 }, { 95999, 10, -4 } }, y { { 25, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 19653, 10, -4 }, { -2, 10, 0 }, { 40347, 10, -4 }, { -25, 10, -1 }, { 24792, 10, -4 }, { 35208, 10, -4 }, { -35, 10, -1 }, { -19653, 10, -4 }, { -4, 10, 0 }, { -35, 10, -1 }, { -40347, 10, -4 }, { -24792, 10, -4 }, { -35208, 10, -4 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 169, 10, -2 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 381, 10, -2 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { 462, 10, -2 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { 1, 10, 0 }, { 38, 10, -2 }, { 1, 10, 0 }, { 13454, 10, -4 }, { 46546, 10, -4 }, { 21671, 10, -4 }, { 38329, 10, -4 }, { -13454, 10, -4 }, { -462, 10, -2 }, { -381, 10, -2 }, { -46546, 10, -4 }, { -21671, 10, -4 }, { -38329, 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 }, aid1 { 1, 1, 2, 2, 3, 9, 9, 11, 11, 12, 17, 18, 19, 20, 20, 21, 23, 23, 24, 25, 27, 28 }, aid2 { 3, 12, 18, 26, 9, 11, 17, 14, 19, 14, 21, 20, 22, 23, 24, 22, 25, 27, 28, 26, 29, 29 } } } } } }, charge 1, 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 { 475, 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 1 }, { 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 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 '00000371E07B00000000000000000000000000000000000000003C78 81000000000000B1FE00001C00000000000D08C11E043E80D30C1000A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00E80000000001000000000000000 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 "2-isopentyl-1-[4-(1-isoquinolyl)butyl]isoquinolin-2-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 "1-[4-(1-isoquinolinyl)butyl]-2-(3-methylbutyl)isoquinolin- 2-ium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2 -ium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2 -ium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2 -ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-isoamyl-1-[4-(1-isoquinolyl)butyl]isoquinolin-2-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/C27H31N2/c1-21(2)16-19-29-20-17-23-10-4-6-12-25(2 3)27(29)14-8-7-13-26-24-11-5-3-9-22(24)15-18-28-26/h3-6,9-12,15,17-18,20-21H,7 -8,13-14,16,19H2,1-2H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PWKFWCJMDMBIHH-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 { 7, 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 "383.248723997" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H31N2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC[N+]1=C(C2=CC=CC=C2C=C1)CCCCC3=NC=CC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC[N+]1=C(C2=CC=CC=C2C=C1)CCCCC3=NC=CC4=CC=CC=C43" }, { 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 { 168, 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 "383.248723997" } }, 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 } } }