PC-Compounds ::= { { id { id cid 650759 }, 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 }, element { s, o, n, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 20, 11, 9, 10, 11, 12, 13, 14, 14, 15, 7, 8, 22, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 12, 32, 33, 15, 16, 17, 18, 34, 19, 35, 19, 36, 37, 21, 38, 39, 40, 41, 42 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 62619, 10, -4 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 68994, 10, -4 }, { 75673, 10, -4 }, { 59209, 10, -4 }, { 72566, 10, -4 }, { 56103, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 74258, 10, -4 }, { 66682, 10, -4 }, { 81142, 10, -4 }, { 79498, 10, -4 }, { 59004, 10, -4 }, { 53071, 10, -4 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 77619, 10, -4 }, { 83819, 10, -4 }, { 77619, 10, -4 } }, y { { -19065, 10, -4 }, { -6893, 10, -4 }, { 10055, 10, -4 }, { -11018, 10, -4 }, { -27112, 10, -4 }, { 29065, 10, -4 }, { 21622, 10, -4 }, { 27003, 10, -4 }, { 12117, 10, -4 }, { 17498, 10, -4 }, { 55, 10, -3 }, { -1513, 10, -4 }, { -14065, 10, -4 }, { -19065, 10, -4 }, { -24065, 10, -4 }, { -9065, 10, -4 }, { -29065, 10, -4 }, { -14065, 10, -4 }, { -24065, 10, -4 }, { -27725, 10, -4 }, { -27725, 10, -4 }, { 32342, 10, -4 }, { 34818, 10, -4 }, { 18702, 10, -4 }, { 26501, 10, -4 }, { 332, 10, -2 }, { 27877, 10, -4 }, { 592, 10, -3 }, { 11243, 10, -4 }, { 20418, 10, -4 }, { 12619, 10, -4 }, { 4684, 10, -4 }, { -639, 10, -4 }, { -2865, 10, -4 }, { -35265, 10, -4 }, { -10965, 10, -4 }, { -27165, 10, -4 }, { -29846, 10, -4 }, { -33831, 10, -4 }, { -33925, 10, -4 }, { -27725, 10, -4 }, { -21525, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 13, 13, 15, 16, 17, 18 }, aid2 { 13, 14, 14, 15, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 359, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B20004000000000000000000000000001600000003C40 0000000000005801F000001E04000000000808C5D604B3D0B70C1008A8012572740082D02D6112 B009D820B874988868A2C099B1942008688602C8C8271000000000000000000000200000000000 000040000000000000'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 "2-(2-ethylsulfanylbenzimidazol-1-yl)-1-(1-piperidyl)ethano ne" }, { 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 "2-[2-(ethylthio)-1-benzimidazolyl]-1-(1-piperidinyl)ethano ne" }, { 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 "2-(2-ethylsulfanylbenzimidazol-1-yl)-1-piperidin-1-ylethan one" }, { 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 "2-(2-ethylsulfanylbenzimidazol-1-yl)-1-piperidin-1-ylethan one" }, { 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 "2-(2-ethylsulfanylbenzimidazol-1-yl)-1-piperidin-1-yl-etha none" }, { 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 "2-[2-(ethylthio)benzimidazol-1-yl]-1-piperidino-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H21N3OS/c1-2-21-16-17-13-8-4-5-9-14(13)19(16)1 2-15(20)18-10-6-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CVCVTBPAWRMOHF-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 { 31, 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 "303.14053348" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H21N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "303.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCSC1=NC2=CC=CC=C2N1CC(=O)N3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCSC1=NC2=CC=CC=C2N1CC(=O)N3CCCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 634, 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 "303.14053348" } }, 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 } } }