PC-Compounds ::= { { id { id cid 70556697 }, 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 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 12, 6, 22, 23, 8, 11, 5, 6, 7, 13, 8, 14, 15, 16, 17, 18, 19, 20, 9, 10, 21, 12, 24, 12, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 13, parity clockwise, 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 }, conformers { { x { { 85991, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 48059, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 4889, 10, -3 }, { 4269, 10, -3 }, { 3649, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 827, 10, -2 } }, y { { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -19, 10, -2 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 5, 10, -1 }, { 112, 10, -2 }, { 5, 10, -1 }, { 81, 10, -2 }, { -81, 10, -2 }, { 12, 10, -2 }, { 162, 10, -2 }, { -81, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 8, 9, 10, 11 }, aid2 { 8, 11, 7, 9, 10, 12, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 13, 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 1 }, { 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 3 }, { 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 '00000371C07300000400000000000000000000000000000000002C00 00000000000000018000001C02100000000D0AC116243E8092481000A001346744008280203107 2008D8A03866980820E2C19391C42008609000C8C8071080C00C00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-(5-chloro-2-pyridyl)-2-methyl-propan-1-amine" }, { 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 "(2S)-3-(5-chloro-2-pyridinyl)-2-methyl-1-propanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-(5-chloropyridin-2-yl)-2-methylpropan-1-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-(5-chloropyridin-2-yl)-2-methylpropan-1-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-(5-chloranylpyridin-2-yl)-2-methyl-propan-1-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S)-3-(5-chloro-2-pyridyl)-2-methyl-propyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H13ClN2/c1-7(5-11)4-9-3-2-8(10)6-12-9/h2-3,6-7H ,4-5,11H2,1H3/t7-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RYPDMXKGQFEZDL-ZETCQYMHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 16, 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 "184.0767261" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H13ClN2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "184.66" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1=NC=C(C=C1)Cl)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H](CC1=NC=C(C=C1)Cl)CN" }, { 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 { 389, 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 "184.0767261" } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }