PC-Compounds ::= { { id { id cid 32342184 }, 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 }, element { cl, s, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24 }, aid2 { 22, 11, 15, 9, 10, 12, 11, 14, 25, 7, 8, 11, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 35, 36, 16, 17, 15, 18, 19, 20, 37, 21, 38, 22, 39, 23, 40, 24, 41, 24, 42, 23, 43, 25 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 91279, 10, -4 }, { 55443, 10, -4 }, { 126279, 10, -4 }, { 71279, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 61279, 10, -4 }, { 101279, 10, -4 }, { 106279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 101279, 10, -4 }, { 116279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 106279, 10, -4 }, { 121279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 68179, 10, -4 }, { 77356, 10, -4 }, { 70453, 10, -4 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 92105, 10, -4 }, { 85202, 10, -4 }, { 85202, 10, -4 }, { 92105, 10, -4 }, { 107105, 10, -4 }, { 100202, 10, -4 }, { 95079, 10, -4 }, { 119379, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 103179, 10, -4 }, { 127479, 10, -4 }, { 23291, 10, -4 } }, y { { 26651, 10, -4 }, { 8603, 10, -4 }, { 16651, 10, -4 }, { 24698, 10, -4 }, { -26651, 10, -4 }, { 16651, 10, -4 }, { 25311, 10, -4 }, { 799, 10, -3 }, { 25311, 10, -4 }, { 799, 10, -3 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -67, 10, -3 }, { 799, 10, -3 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { -933, 10, -3 }, { -67, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 2202, 10, -3 }, { 31417, 10, -4 }, { 27431, 10, -4 }, { 587, 10, -3 }, { 1885, 10, -4 }, { 27431, 10, -4 }, { 31417, 10, -4 }, { 1885, 10, -4 }, { 587, 10, -3 }, { 18771, 10, -4 }, { 22756, 10, -4 }, { -67, 10, -3 }, { 1336, 10, -3 }, { 32851, 10, -4 }, { 451, 10, -4 }, { -147, 10, -2 }, { -67, 10, -3 }, { 8551, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 11, 15, 11, 14, 16, 17, 15, 18, 19, 20, 21, 22, 23, 24, 24, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2009.05.18" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 49, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B00004400000000000000000000000001600000003C60 8000000000005801F400001C06000000000D0AC15E2430C1B3081008B40724624400A3F0A0610F 3848983C38669808A0A2E19391842008608000E8C80F1080000E40020000020001008004000004 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidyl]methyl] benzonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidinyl]methy l]benzonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methy l]benzonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methy l]benzonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-yl]me thyl]benzenecarbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidino]methyl]be nzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18ClN3S/c21-17-5-6-19-18(11-17)23-20(25-19)16 -7-9-24(10-8-16)13-15-3-1-14(12-22)2-4-15/h1-6,11,16H,7-10,13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KKPMGKCXBXQNTN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "367.0909965" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18ClN3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CC4=CC=C(C=C4)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CC4=CC=C(C=C4)C#N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 682, 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 "367.0909965" } }, count { heavy-atom 25, 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 } } }