PC-Compounds ::= { { id { id cid 59684468 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 18, 14, 18, 44, 16, 18, 45, 5, 6, 7, 8, 9, 10, 25, 26, 27, 28, 29, 30, 31, 32, 33, 12, 34, 13, 35, 12, 13, 14, 36, 37, 38, 39, 16, 17, 40, 41, 42, 43, 19, 20, 22, 46, 23, 47, 22, 23, 24, 48, 49, 50, 51, 52 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 64641, 10, -4 }, { 70841, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 38441, 10, -4 }, { 44641, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 525, 10, -2 }, { 425, 10, -2 }, { 625, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { 625, 10, -2 }, { 687, 10, -2 }, { 625, 10, -2 }, { 463, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { 463, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { 106, 10, -2 }, { -44, 10, -2 }, { -344, 10, -2 }, { -344, 10, -2 }, { -506, 10, -2 }, { -506, 10, -2 }, { -625, 10, -2 }, { -687, 10, -2 }, { -625, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 10, 11, 11, 17, 17, 19, 20, 21, 21 }, aid2 { 9, 10, 12, 13, 12, 13, 19, 20, 22, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 372, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B00004000000000000000000000000000000000003060 00000000000000014000001C04100000000E00C11804330082C000008402204200008200002000 090888800804888820228091118420086890020888071080C00FC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[2-(p-tolyl)ethyl]thiourea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl] thiourea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[2-(4-methylphenyl )ethyl]thiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl] thiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl] thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-tert-butylbenzyl)-3-[2-(p-tolyl)ethyl]thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H28N2S/c1-16-5-7-17(8-6-16)13-14-22-20(24)23-1 5-18-9-11-19(12-10-18)21(2,3)4/h5-12H,13-15H2,1-4H3,(H2,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KMKLJUOJRQXBED-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.19732008" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H28N2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CCNC(=S)NCC2=CC=C(C=C2)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CCNC(=S)NCC2=CC=C(C=C2)C(C)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 562, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.19732008" } }, count { heavy-atom 24, 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 } } }