PC-Compounds ::= { { id { id cid 63563470 }, 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, 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, 8, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 11, 14, 40, 11, 12, 31, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 10, 9, 26, 27, 28, 11, 29, 30, 13, 15, 14, 16, 17, 32, 18, 33, 19, 34, 35, 36, 37, 19, 38, 39 }, order { double, 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, double, single, single } }, stereo { tetrahedral { center 14, above 2, top 13, bottom 17, below 32, 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 }, conformers { { x { { 68671, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 92097, 10, -4 }, { 88112, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 63301, 10, -4 }, { 5789, 10, -3 }, { 53905, 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 { { -25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 306, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 6, 10, -2 }, { -187, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { -25, 10, -2 }, { 37, 10, -2 }, { -25, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 }, { -144, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 16, 18 }, aid2 { 13, 15, 16, 2, 18, 19, 19 } } } } } }, 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 { 338, 10, 0 } }, { 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 4 }, { 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 '00000371E07A30000000000000000000000000000000000000003040 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 "2-(cyclohexen-1-yl)-N-[2-(1-hydroxyethyl)phenyl]acetamide" }, { 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 "2-(1-cyclohexenyl)-N-[2-(1-hydroxyethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(cyclohexen-1-yl)-N-[2-(1-hydroxyethyl)phenyl]ace tamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(cyclohexen-1-yl)-N-[2-(1-hydroxyethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(cyclohexen-1-yl)-N-[2-(1-hydroxyethyl)phenyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(cyclohexen-1-yl)-N-[2-(1-hydroxyethyl)phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H21NO2/c1-12(18)14-9-5-6-10-15(14)17-16(19)11- 13-7-3-2-4-8-13/h5-7,9-10,12,18H,2-4,8,11H2,1H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TZWSRTBSUOEYPP-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 { 29, 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 "259.157228913" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H21NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "259.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1NC(=O)CC2=CCCCC2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1NC(=O)CC2=CCCCC2)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 "259.157228913" } }, count { heavy-atom 19, 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 } } }