PC-Compounds ::= { { id { id cid 24881674 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 10, 9, 4, 9, 31, 5, 6, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 12, 14, 12, 13, 15, 32, 17, 18, 16, 33, 16, 34, 35, 19, 36, 20, 37, 21, 38, 21, 39, 40 }, order { single, single, double, single, 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, single, double, 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 }, conformers { { x { { 3675, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 3618, 10, -3 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 54071, 10, -4 }, { 62731, 10, -4 }, { 62731, 10, -4 }, { 62731, 10, -4 }, { 45411, 10, -4 }, { 62731, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 33614, 10, -4 }, { 169, 10, -2 }, { 14336, 10, -4 }, { 41844, 10, -4 }, { 3928, 10, -3 }, { 17026, 10, -4 }, { 23738, 10, -4 }, { 32442, 10, -4 }, { 39155, 10, -4 }, { 22721, 10, -4 }, { 40041, 10, -4 }, { 54071, 10, -4 }, { 681, 10, -2 }, { 681, 10, -2 }, { 681, 10, -2 }, { 40041, 10, -4 }, { 681, 10, -2 }, { 40041, 10, -4 }, { 54071, 10, -4 } }, y { { -4806, 10, -4 }, { -19806, 10, -4 }, { -19806, 10, -4 }, { -29806, 10, -4 }, { -35684, 10, -4 }, { -35684, 10, -4 }, { -45194, 10, -4 }, { -45194, 10, -4 }, { -14806, 10, -4 }, { 194, 10, -4 }, { 15194, 10, -4 }, { 10194, 10, -4 }, { 25194, 10, -4 }, { -4806, 10, -4 }, { 10194, 10, -4 }, { 194, 10, -4 }, { 30194, 10, -4 }, { 30194, 10, -4 }, { 40194, 10, -4 }, { 40194, 10, -4 }, { 45194, 10, -4 }, { -26991, 10, -4 }, { -30314, 10, -4 }, { -38205, 10, -4 }, { -38205, 10, -4 }, { -30314, 10, -4 }, { -46483, 10, -4 }, { -5136, 10, -3 }, { -5136, 10, -3 }, { -46483, 10, -4 }, { -16706, 10, -4 }, { 13294, 10, -4 }, { -11006, 10, -4 }, { 13294, 10, -4 }, { -2906, 10, -4 }, { 27094, 10, -4 }, { 27094, 10, -4 }, { 43294, 10, -4 }, { 43294, 10, -4 }, { 51394, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 13, 13, 14, 15, 17, 18, 19, 20 }, aid2 { 12, 14, 12, 15, 17, 18, 16, 16, 19, 20, 21, 21 } } } } } }, charge 0, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 332, 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 2 }, { 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 1 }, { 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 4 }, { 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 '00000371E07A30000000000000000000000000000001800000003060 00000000000000014000001E00100000000C2CC19804300E82C004008802204218000208002020 000888800E08890C262284B11A8C322024D61108A80790C0F00E80000100000000000000020000 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-phenylphenyl) N-cyclopentylcarbamate" }, { 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 "N-cyclopentylcarbamic acid (3-phenylphenyl) ester" }, { 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-phenylphenyl) N-cyclopentylcarbamate" }, { 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-phenylphenyl) N-cyclopentylcarbamate" }, { 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-phenylphenyl) N-cyclopentylcarbamate" }, { 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 "N-cyclopentylcarbamic acid (3-phenylphenyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H19NO2/c20-18(19-16-10-4-5-11-16)21-17-12-6-9- 15(13-17)14-7-2-1-3-8-14/h1-3,6-9,12-13,16H,4-5,10-11H2,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ASBRBCNHGJSXLE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "281.141578849" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H19NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "281.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC(=O)OC2=CC=CC(=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC(=O)OC2=CC=CC(=C2)C3=CC=CC=C3" }, { 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 { 383, 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 "281.141578849" } }, count { heavy-atom 21, 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 } } }