PC-Compounds ::= { { id { id cid 10131112 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 9, 10, 25, 8, 12, 26, 5, 6, 11, 7, 9, 8, 18, 19, 10, 13, 20, 21, 14, 15, 12, 22, 23, 24, 16, 27, 28, 29, 30, 17, 31, 17, 32 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 64763, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 51871, 10, -4 }, { 45981, 10, -4 }, { 54978, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 68335, 10, -4 }, { 71441, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 46402, 10, -4 }, { 48046, 10, -4 }, { 54772, 10, -4 }, { 4884, 10, -3 }, { 72475, 10, -4 }, { 7691, 10, -3 }, { 75267, 10, -4 }, { 57369, 10, -4 }, { 66689, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 77479, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -4258, 10, -4 }, { -22305, 10, -4 }, { 22305, 10, -4 }, { 3295, 10, -4 }, { -621, 10, -3 }, { 10738, 10, -4 }, { -9258, 10, -4 }, { 20243, 10, -4 }, { -14258, 10, -4 }, { -19258, 10, -4 }, { 5357, 10, -4 }, { 14862, 10, -4 }, { -4258, 10, -4 }, { -14258, 10, -4 }, { -24258, 10, -4 }, { -9258, 10, -4 }, { -19258, 10, -4 }, { 13658, 10, -4 }, { 5859, 10, -4 }, { 26439, 10, -4 }, { 21116, 10, -4 }, { 742, 10, -4 }, { 11942, 10, -4 }, { 19741, 10, -4 }, { -28198, 10, -4 }, { 28198, 10, -4 }, { 1942, 10, -4 }, { -20458, 10, -4 }, { -14258, 10, -4 }, { -8058, 10, -4 }, { -30458, 10, -4 }, { -22358, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 7, 7, 10, 13, 15, 16 }, aid2 { 9, 10, 7, 9, 10, 13, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 315, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 "2021.10.14" }, value binary '00000371C07300000400000000000000000000000001600000003040 0000000000005801F000001C02100000000C0AC11E2432C0F2C99000A003246244008280202107 200899A03866980820E2C19391842008609000C8C8071080C00E80004020000200000000804000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-in dole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-in dole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H -indole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-in dole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloranyl-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H -indole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-in dole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2- 3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BPPGPYJBCVXILI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.0923762" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H15ClN2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.73" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=C(N1)C=CC(=C2)Cl)C3=CCNCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=C(N1)C=CC(=C2)Cl)C3=CCNCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 278, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.0923762" } }, count { heavy-atom 17, 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 } } }