PC-Compounds ::= { { id { id cid 61510393 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 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, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 12, 16, 50, 12, 14, 41, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 15, 17, 16, 18, 19, 42, 20, 43, 21, 44, 45, 46, 47, 21, 48, 49 }, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 2, top 15, bottom 19, below 42, parity any, type tetrahedral } }, 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 }, conformers { { x { { 68671, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 100851, 10, -4 }, { 94651, 10, -4 }, { 88451, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 4023, 10, -3 }, { 3403, 10, -3 }, { 2783, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { -225, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { 525, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -225, 10, -2 }, { -475, 10, -2 }, { -525, 10, -2 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { 28326, 10, -4 }, { 21423, 10, -4 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { 21674, 10, -4 }, { 28577, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 43326, 10, -4 }, { 36423, 10, -4 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { -194, 10, -2 }, { -387, 10, -2 }, { -344, 10, -2 }, { -506, 10, -2 }, { -225, 10, -2 }, { -163, 10, -2 }, { -225, 10, -2 }, { -506, 10, -2 }, { -587, 10, -2 }, { -344, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18, 20 }, aid2 { 15, 17, 18, 2, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 28, 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 2 }, { 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 2 }, { 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 10 }, { 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 '00000371E07A30000000000000000000000000000000000000003000 00000000000000010000001E00100800000C1CA1980232C082C002008802255250008200002102 00088801006C88083632C0919184700866D401C8D80798C8A08E00000000000200000000000000 040000000000000000'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-[2-(1-hydroxyethyl)phenyl]decanamide" }, { 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-[2-(1-hydroxyethyl)phenyl]decanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(1-hydroxyethyl)phenyl]decanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(1-hydroxyethyl)phenyl]decanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(1-hydroxyethyl)phenyl]decanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(1-hydroxyethyl)phenyl]capramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H29NO2/c1-3-4-5-6-7-8-9-14-18(21)19-17-13-11-1 0-12-16(17)15(2)20/h10-13,15,20H,3-9,14H2,1-2H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SAQKRRRFTOYOLZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 52, 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 "291.219829168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H29NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC(=O)NC1=CC=CC=C1C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC(=O)NC1=CC=CC=C1C(C)O" }, { 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 { 493, 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 "291.219829168" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }