PC-Compounds ::= { { id { id cid 70437171 }, 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, 61, 62, 63 }, element { o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 26, 26, 26 }, aid2 { 25, 24, 25, 60, 4, 5, 6, 27, 8, 9, 28, 10, 29, 30, 11, 31, 32, 10, 11, 15, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 13, 14, 16, 42, 43, 44, 45, 46, 17, 47, 48, 19, 20, 18, 49, 50, 23, 51, 52, 21, 53, 22, 54, 24, 55, 24, 56, 57, 58, 59, 26, 61, 62, 63 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 61, 62, 63 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 4269, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 31951, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 } }, y { { 525, 10, -2 }, { 525, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -475, 10, -2 }, { 225, 10, -2 }, { -525, 10, -2 }, { -625, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { -675, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { 675, 10, -2 }, { -144, 10, -2 }, { -106, 10, -2 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -406, 10, -2 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { 156, 10, -2 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { -53326, 10, -4 }, { -46423, 10, -4 }, { -46674, 10, -4 }, { -53577, 10, -4 }, { -68326, 10, -4 }, { -61423, 10, -4 }, { 244, 10, -2 }, { 244, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { -62131, 10, -4 }, { -706, 10, -2 }, { -72869, 10, -4 }, { 556, 10, -2 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 19, 20, 21, 22 }, aid2 { 19, 20, 21, 22, 24, 24 } } } } } }, 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 { 41, 10, 1 } }, { 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 1 }, { 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 '00000371F07A20000000000000000000000000000000000000003060 C0000000000000010000001E00100000000D0881980032C082C000008802255250008200002102 00088800006488082022C09191842008609400C8C8071080C00E88000000000000009000000000 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 "N-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]acetamide" }, { 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 "N-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]acetamide" }, { 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 "N-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]acetam ide" }, { 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 "N-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]acetamide" }, { 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 "N-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]ethanamide" }, { 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 "N-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H37NO/c1-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13 -11-21)23-14-16-24(17-15-23)25-18(2)26/h14-17,19-22H,3-13H2,1-2H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MXAWAHDMXGPLBJ-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 { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "355.287514804" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H37NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "355.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)NC(=O)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 { 291, 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 "355.287514804" } }, 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 } } }