PC-Compounds ::= { { id { id cid 71571524 }, 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, n, n, 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, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 8, 14, 24, 10, 25, 26, 15, 31, 49, 14, 31, 28, 32, 33, 24, 27, 27, 59, 60, 9, 34, 35, 16, 17, 12, 36, 37, 13, 18, 19, 20, 21, 22, 23, 15, 27, 18, 38, 19, 39, 40, 41, 22, 42, 23, 43, 44, 45, 46, 29, 47, 30, 48, 29, 30, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 89282, 10, -4 }, { 2866, 10, -3 }, { 107404, 10, -4 }, { 107404, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 113241, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 75252, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 109331, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 119441, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 83913, 10, -4 }, { 94651, 10, -4 } }, y { { 2845, 10, -3 }, { -2655, 10, -3 }, { 46497, 10, -4 }, { 30403, 10, -4 }, { -5655, 10, -3 }, { 4345, 10, -3 }, { 5845, 10, -3 }, { 1845, 10, -3 }, { 1345, 10, -3 }, { -1655, 10, -3 }, { 345, 10, -3 }, { -1155, 10, -3 }, { -155, 10, -3 }, { 3345, 10, -3 }, { 4345, 10, -3 }, { 1845, 10, -3 }, { 345, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { -1655, 10, -3 }, { 345, 10, -3 }, { -1155, 10, -3 }, { 3345, 10, -3 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { 4845, 10, -3 }, { -4655, 10, -3 }, { -4155, 10, -3 }, { -4155, 10, -3 }, { 3845, 10, -3 }, { -6155, 10, -3 }, { -6155, 10, -3 }, { 12624, 10, -4 }, { 19527, 10, -4 }, { -10724, 10, -4 }, { -17627, 10, -4 }, { 2465, 10, -3 }, { 35, 10, -3 }, { 1655, 10, -3 }, { -775, 10, -3 }, { 155, 10, -3 }, { -2275, 10, -3 }, { 965, 10, -3 }, { -1465, 10, -3 }, { 3035, 10, -3 }, { -2845, 10, -3 }, { -2845, 10, -3 }, { 52391, 10, -4 }, { -4465, 10, -3 }, { -4465, 10, -3 }, { 3845, 10, -3 }, { -56181, 10, -4 }, { -6465, 10, -3 }, { -66919, 10, -4 }, { -66919, 10, -4 }, { -6465, 10, -3 }, { -56181, 10, -4 }, { 6155, 10, -3 }, { 6155, 10, -3 } }, 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, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 6, 6, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 20, 21, 25, 26, 28, 28 }, aid2 { 14, 24, 25, 26, 15, 31, 14, 31, 24, 27, 16, 17, 18, 19, 20, 21, 22, 23, 15, 27, 18, 19, 22, 23, 29, 30, 29, 30 } } } } } }, charge 2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 591, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B80000000000000000000000000000001600000003C78 8100000000005801FE00001C00100000000C08C11F043FF0BFCD9000A0033667640082802DB112 A009D9A0387498886862C0D9D1942408688002C8C8271080C00EC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phen yl]phenyl]methyl]-7H-purin-3-ium-6-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[4-[4-[[4-(dimethylamino)-1-pyridin-1-iumyl]methyl]phen yl]phenyl]methyl]-7H-purin-3-ium-6-amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phen yl]phenyl]methyl]-7H-purin-3-ium-6-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phen yl]phenyl]methyl]-7H-purin-3-ium-6-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phen yl]phenyl]methyl]-7H-purin-3-ium-6-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[4-[4-[(6-amino-7H-purin-3-ium-3-yl)methyl]phenyl]benzy l]pyridin-1-ium-4-yl]-dimethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26N7/c1-31(2)23-11-13-32(14-12-23)15-19-3-7-2 1(8-4-19)22-9-5-20(6-10-22)16-33-18-30-25(27)24-26(33)29-17-28-24/h3-14,17-18H ,15-16H2,1-2H3,(H2,27,28,29)/q+1/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RNTFUERSHKNILK-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "437.23279389" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H27N7+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)C3=CC=C(C=C3)C[N+]4=C5C (=C(N=C4)N)NC=N5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)C3=CC=C(C=C3)C[N+]4=C5C (=C(N=C4)N)NC=N5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 786, 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 "437.23279389" } }, count { heavy-atom 33, 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 } } }