PC-Compounds ::= { { id { id cid 123692 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 17, 3, 9, 10, 4, 5, 11, 6, 22, 23, 7, 24, 25, 8, 26, 27, 8, 28, 29, 30, 31, 12, 32, 33, 13, 34, 35, 15, 14, 36, 37, 14, 38, 39, 40, 41, 16, 42, 17, 18, 19, 20, 43, 21, 44, 21, 45, 46 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 46783, 10, -4 }, { 64355, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 71279, 10, -4 }, { 71279, 10, -4 }, { 79939, 10, -4 }, { 79939, 10, -4 }, { 56695, 10, -4 }, { 73752, 10, -4 }, { 52619, 10, -4 }, { 58431, 10, -4 }, { 75489, 10, -4 }, { 67828, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 56513, 10, -4 }, { 60498, 10, -4 }, { 75264, 10, -4 }, { 67294, 10, -4 }, { 67294, 10, -4 }, { 75264, 10, -4 }, { 86045, 10, -4 }, { 8206, 10, -3 }, { 8206, 10, -3 }, { 86045, 10, -4 }, { 50869, 10, -4 }, { 53595, 10, -4 }, { 74829, 10, -4 }, { 79952, 10, -4 }, { 57355, 10, -4 }, { 52231, 10, -4 }, { 81315, 10, -4 }, { 78589, 10, -4 }, { 72578, 10, -4 }, { 64728, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -15319, 10, -4 }, { 2576, 10, -4 }, { -7272, 10, -4 }, { -17272, 10, -4 }, { -2272, 10, -4 }, { -22272, 10, -4 }, { -7272, 10, -4 }, { -17272, 10, -4 }, { 9004, 10, -4 }, { 5996, 10, -4 }, { -7272, 10, -4 }, { 18852, 10, -4 }, { 15844, 10, -4 }, { 22272, 10, -4 }, { 775, 10, -4 }, { -2272, 10, -4 }, { -12272, 10, -4 }, { 2728, 10, -4 }, { -17272, 10, -4 }, { -2272, 10, -4 }, { -12272, 10, -4 }, { -16196, 10, -4 }, { -23098, 10, -4 }, { 2477, 10, -4 }, { 2477, 10, -4 }, { -27022, 10, -4 }, { -27022, 10, -4 }, { -8349, 10, -4 }, { -1446, 10, -4 }, { -23098, 10, -4 }, { -16196, 10, -4 }, { 11124, 10, -4 }, { 3634, 10, -4 }, { -11, 10, -3 }, { 5996, 10, -4 }, { 24958, 10, -4 }, { 18852, 10, -4 }, { 13724, 10, -4 }, { 21214, 10, -4 }, { 26257, 10, -4 }, { 27642, 10, -4 }, { 6668, 10, -4 }, { 8928, 10, -4 }, { -23472, 10, -4 }, { 828, 10, -4 }, { -15372, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 15, 16, 16, 17, 18, 19, 20 }, aid2 { 11, 17, 15, 16, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 344, 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 2 }, { 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 0 }, { 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 2 }, { 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 '00000371E07A00004000000000000000000000000001200000003C60 8000000000004801F000001C04000000000C88C158043001C30000088402204200008300802008 10488818080488082022A09111842008608000A888071080C00E00000000000400000000000000 080000000000000000'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 "1-[1-(benzothiophen-2-yl)cyclohexyl]piperidine" }, { 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 "1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine" }, { 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 "1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine" }, { 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 "1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine" }, { 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 "1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine" }, { 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 "1-[1-(benzothiophen-2-yl)cyclohexyl]piperidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-1 5-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RGSVXQJPSWZXOP-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 { 53, 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 "299.17077098" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H25NS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "299.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4" }, { 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 { 315, 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 "299.17077098" } }, count { heavy-atom 21, 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 } } }