PC-Compounds ::= { { id { id cid 44668 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 7, 8, 31, 12, 13, 33, 4, 5, 6, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 10, 29, 30, 11, 12, 13, 14, 32, 15, 16, 34, 17, 35, 17, 36, 37 }, 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, double, single, double, single, double, single, single, single, single, double, 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, 33, 34, 35, 36, 37 }, conformers { { x { { 68994, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 56103, 10, -4 }, { 72566, 10, -4 }, { 59674, 10, -4 }, { 59209, 10, -4 }, { 75673, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 56714, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 59004, 10, -4 }, { 53071, 10, -4 }, { 81142, 10, -4 }, { 79498, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 7092, 10, -3 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 28089, 10, -4 }, { -28089, 10, -4 }, { 9078, 10, -4 }, { 16521, 10, -4 }, { 11141, 10, -4 }, { -427, 10, -4 }, { 26027, 10, -4 }, { 20646, 10, -4 }, { -2489, 10, -4 }, { -11994, 10, -4 }, { -15042, 10, -4 }, { -20042, 10, -4 }, { -25042, 10, -4 }, { -10042, 10, -4 }, { -30042, 10, -4 }, { -15042, 10, -4 }, { -25042, 10, -4 }, { 78, 10, -2 }, { 19442, 10, -4 }, { 11642, 10, -4 }, { 4944, 10, -4 }, { 10267, 10, -4 }, { -6623, 10, -4 }, { -13, 10, -2 }, { 32223, 10, -4 }, { 269, 10, -2 }, { 17726, 10, -4 }, { 25525, 10, -4 }, { 3708, 10, -4 }, { -1615, 10, -4 }, { 33982, 10, -4 }, { -20042, 10, -4 }, { -33982, 10, -4 }, { -3842, 10, -4 }, { -36242, 10, -4 }, { -11942, 10, -4 }, { -28142, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 11, 13, 14, 15, 16 }, aid2 { 12, 13, 11, 12, 13, 14, 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 { 235, 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 3 }, { 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 '00000371E07300000000000000000000000000000001600000003C40 0000000000005801F000001C00100000000D08C11E043CC0F2C99000A003346744008280203102 2008D9A03864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000 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 "3-[2-(4-piperidyl)ethyl]-1H-indole" }, { 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 "3-[2-(4-piperidinyl)ethyl]-1H-indole" }, { 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 "3-(2-piperidin-4-ylethyl)-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 "3-(2-piperidin-4-ylethyl)-1H-indole" }, { 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 "3-(2-piperidin-4-ylethyl)-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 "3-[2-(4-piperidyl)ethyl]-1H-indole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9- 16-10-8-12/h1-4,11-12,16-17H,5-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SADQVAVFGNTEOD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 33, 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 "228.162648646" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H20N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "228.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNCCC1CCC2=CNC3=CC=CC=C32" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNCCC1CCC2=CNC3=CC=CC=C32" }, { 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 "228.162648646" } }, 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 } } }