PC-Compounds ::= { { id { id cid 67841934 }, 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 }, element { o, 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, 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 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 12, 14, 43, 15, 16, 19, 5, 6, 27, 28, 7, 29, 30, 8, 31, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 21, 44, 16, 17, 18, 45, 46, 47, 20, 48, 22, 23, 20, 49, 50, 51, 52, 24, 53, 25, 54, 26, 55, 26, 56, 57 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 57932, 10, -4 }, { 14631, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 14631, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 } }, y { { -25, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { 525, 10, -2 }, { -75, 10, -2 }, { 575, 10, -2 }, { -225, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -525, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { 675, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { -675, 10, -2 }, { -525, 10, -2 }, { -625, 10, -2 }, { 21423, 10, -4 }, { 28326, 10, -4 }, { 28577, 10, -4 }, { 21674, 10, -4 }, { 13577, 10, -4 }, { 6674, 10, -4 }, { 36423, 10, -4 }, { 43326, 10, -4 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { 43577, 10, -4 }, { 36674, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { 51423, 10, -4 }, { 58326, 10, -4 }, { -206, 10, -2 }, { 544, 10, -2 }, { -46423, 10, -4 }, { -53326, 10, -4 }, { -356, 10, -2 }, { -113, 10, -2 }, { -356, 10, -2 }, { -194, 10, -2 }, { 706, 10, -2 }, { 706, 10, -2 }, { -656, 10, -2 }, { -413, 10, -2 }, { -737, 10, -2 }, { -494, 10, -2 }, { -656, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 14, 17, 18, 18, 19, 22, 23, 24, 25 }, aid2 { 16, 19, 16, 17, 20, 22, 23, 20, 24, 25, 26, 26 } } } } } }, 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 { 39, 10, 1 } }, { 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 1 }, { 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 12 }, { 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 '00000371E07B20000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C08C19A043CC093CC1000A802357754008280203112 2008D8213874980860F2C09191942008609400C8C8071888808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide" }, { 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 "N-[1-(phenylmethyl)-3-pyridin-1-iumyl]-10-undecenamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-(phenylmethyl)pyridin-1-ium-3-yl]undec-10-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H30N2O/c1-2-3-4-5-6-7-8-12-17-23(26)24-22-16-1 3-18-25(20-22)19-21-14-10-9-11-15-21/h2,9-11,13-16,18,20H,1,3-8,12,17,19H2/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JULMAXKXWDIZQW-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 59, 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 "351.243638617" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H31N2O+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCCCCCCCCC(=O)NC1=C[N+](=CC=C1)CC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCCCCCCCCC(=O)NC1=C[N+](=CC=C1)CC2=CC=CC=C2" }, { 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 { 33, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.243638617" } }, count { heavy-atom 26, 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 } } }