PC-Compound ::= { id { id cid 4471418 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 11, 41, 12, 15, 5, 8, 9, 5, 6, 10, 23, 24, 25, 7, 26, 27, 8, 28, 29, 30, 31, 11, 32, 33, 34, 35, 36, 12, 37, 38, 39, 14, 16, 17, 40, 15, 18, 19, 20, 42, 43, 44, 45, 46, 21, 47, 22, 48, 49, 50, 51, 22, 52, 53 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 12, below 37, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 16, bottom 17, below 40, 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, 51, 52, 53 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3403, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 6001, 10, -3 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 89282, 10, -4 }, { 6001, 10, -3 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 83722, 10, -4 }, { 75252, 10, -4 }, { 77522, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 } }, y { { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { 156, 10, -2 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 225, 10, -2 }, { 287, 10, -2 }, { 225, 10, -2 }, { 6, 10, -2 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 137, 10, -2 }, { 106, 10, -2 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { 17869, 10, -4 }, { 156, 10, -2 }, { 7131, 10, -4 }, { -44, 10, -2 }, { -206, 10, -2 }, { 225, 10, -2 }, { 287, 10, -2 }, { 225, 10, -2 }, { -206, 10, -2 }, { -287, 10, -2 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 11, 13, 14, 14, 15, 18, 19, 21 }, aid2 { 10, 1, 17, 15, 18, 19, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 31, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A30000000000000000000000000000000000000003C4000 000000000000010000001E00000800000D14E19806320683000600800220420000020800202000 0888000E08880F362284B11A863820A6C0119BA80790C0E00E8000000000080000000000000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(3-methyl-1-piperidyl)-3-(2-sec-butylphenoxy)propan-2-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2-butan-2-ylphenoxy)-3-(3-methyl-1-piperidinyl)-2-propanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2-butan-2-ylphenoxy)-3-(3-methylpiperidin-1-yl)propan-2-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2-butan-2-ylphenoxy)-3-(3-methylpiperidin-1-yl)propan-2-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(3-methylpiperidino)-3-(2-sec-butylphenoxy)propan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H31NO2/c1-4-16(3)18-9-5-6-10-19(18)22-14-17(21)1 3-20-11-7-8-15(2)12-20/h5-6,9-10,15-17,21H,4,7-8,11-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "JHQZQXQDMVUSSM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 305235479, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H31NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 30545494, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(C)C1=CC=CC=C1OCC(CN2CCCC(C2)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(C)C1=CC=CC=C1OCC(CN2CCCC(C2)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 327, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 305235479, 10, -6 } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }