PC-Compounds ::= { { id { id cid 3041503 }, 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 }, element { s, s, n, 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 } }, bonds { aid1 { 1, 1, 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, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 13, 19, 14, 20, 4, 5, 9, 6, 21, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 10, 11, 31, 32, 33, 34, 12, 35, 13, 14, 15, 16, 17, 36, 18, 37, 19, 38, 20, 39, 40, 41 }, 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, single, single, double, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 31, 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, 41 }, conformers { { x { { 54193, 10, -4 }, { 34782, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 62283, 10, -4 }, { 26691, 10, -4 }, { 68974, 10, -4 }, { 2, 10, 0 }, { 63974, 10, -4 }, { 25, 10, -1 }, { 38381, 10, -4 }, { 42366, 10, -4 }, { 63928, 10, -4 }, { 67913, 10, -4 }, { 42366, 10, -4 }, { 38381, 10, -4 }, { 67913, 10, -4 }, { 63928, 10, -4 }, { 57133, 10, -4 }, { 49162, 10, -4 }, { 58517, 10, -4 }, { 58708, 10, -4 }, { 67177, 10, -4 }, { 64908, 10, -4 }, { 39118, 10, -4 }, { 63572, 10, -4 }, { 25402, 10, -4 }, { 7514, 10, -3 }, { 13834, 10, -4 }, { 66496, 10, -4 }, { 22478, 10, -4 } }, y { { -28933, 10, -4 }, { -28933, 10, -4 }, { 11012, 10, -4 }, { 16012, 10, -4 }, { 16012, 10, -4 }, { 26012, 10, -4 }, { 26012, 10, -4 }, { 31012, 10, -4 }, { 1012, 10, -4 }, { -3988, 10, -4 }, { -3988, 10, -4 }, { -13988, 10, -4 }, { -18988, 10, -4 }, { -18988, 10, -4 }, { -14921, 10, -4 }, { -14921, 10, -4 }, { -22352, 10, -4 }, { -22352, 10, -4 }, { -31012, 10, -4 }, { -31012, 10, -4 }, { 17089, 10, -4 }, { 10186, 10, -4 }, { 10186, 10, -4 }, { 17089, 10, -4 }, { 31838, 10, -4 }, { 24936, 10, -4 }, { 24936, 10, -4 }, { 31838, 10, -4 }, { 35762, 10, -4 }, { 35762, 10, -4 }, { 4112, 10, -4 }, { -9357, 10, -4 }, { -7088, 10, -4 }, { 1382, 10, -4 }, { -888, 10, -4 }, { -8856, 10, -4 }, { -8856, 10, -4 }, { -21704, 10, -4 }, { -21704, 10, -4 }, { -36676, 10, -4 }, { -36676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 9, 13, 14, 15, 16, 17, 18 }, aid2 { 13, 19, 14, 20, 10, 15, 16, 17, 18, 19, 20 } } } } } }, 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 { 318, 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 3 }, { 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 4 }, { 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 '00000371E07A00006000000000000000000000000001224000002C00 0000000000000001E000001C04000000000C28C55004B201830000088402204200008300802008 10488818080088082022A09110842000208000A888071080800000000000000000000000000000 000000000000000000'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-methyl-3,3-bis(2-thienyl)allyl]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-(4,4-dithiophen-2-ylbut-3-en-2-yl)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-(4,4-dithiophen-2-ylbut-3-en-2-yl)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-(4,4-dithiophen-2-ylbut-3-en-2-yl)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-(4,4-dithiophen-2-ylbut-3-en-2-yl)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-methyl-3,3-bis(2-thienyl)allyl]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/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11- 19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FQRWJLVMJCKSME-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "303.11154202" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H21NS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "303.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C=C(C1=CC=CS1)C2=CC=CS2)N3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C=C(C1=CC=CS1)C2=CC=CS2)N3CCCCC3" }, { 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 { 597, 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 "303.11154202" } }, count { heavy-atom 20, 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 } } }