PC-Compounds ::= { { id { id cid 24817156 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 19, 14, 15, 10, 11, 14, 15, 18, 38, 17, 19, 8, 9, 12, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 13, 34, 35, 15, 36, 37, 16, 17, 39, 20, 21, 40, 22, 41, 23, 42, 24, 43, 24, 44, 45 }, order { single, single, double, double, single, 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, single, single, double, single, double, single, single, single, single, double, single, double, 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, 44, 45 }, conformers { { x { { 26691, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 25, 10, -1 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 61808, 10, -4 }, { 2, 10, 0 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 39118, 10, -4 }, { 33706, 10, -4 }, { 29721, 10, -4 }, { 59253, 10, -4 }, { 55268, 10, -4 }, { 29721, 10, -4 }, { 33706, 10, -4 }, { 55268, 10, -4 }, { 59253, 10, -4 }, { 42366, 10, -4 }, { 38381, 10, -4 }, { 55268, 10, -4 }, { 59253, 10, -4 }, { 67177, 10, -4 }, { 39389, 10, -4 }, { 13834, 10, -4 }, { 75837, 10, -4 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 47778, 10, -4 }, { 61808, 10, -4 } }, y { { -3742, 10, -3 }, { -41488, 10, -4 }, { 23512, 10, -4 }, { -26488, 10, -4 }, { 23512, 10, -4 }, { -53512, 10, -4 }, { -6488, 10, -4 }, { -11488, 10, -4 }, { -11488, 10, -4 }, { -21488, 10, -4 }, { -21488, 10, -4 }, { 3512, 10, -4 }, { 8512, 10, -4 }, { -36488, 10, -4 }, { 18512, 10, -4 }, { -41488, 10, -4 }, { -51433, 10, -4 }, { 33512, 10, -4 }, { -44852, 10, -4 }, { 38512, 10, -4 }, { 38512, 10, -4 }, { 48512, 10, -4 }, { 48512, 10, -4 }, { 53512, 10, -4 }, { -3388, 10, -4 }, { -5662, 10, -4 }, { -12564, 10, -4 }, { -12564, 10, -4 }, { -5662, 10, -4 }, { -20411, 10, -4 }, { -27314, 10, -4 }, { -27314, 10, -4 }, { -20411, 10, -4 }, { 9338, 10, -4 }, { 2436, 10, -4 }, { 2686, 10, -4 }, { 9589, 10, -4 }, { 20412, 10, -4 }, { -55582, 10, -4 }, { -44204, 10, -4 }, { 35412, 10, -4 }, { 35412, 10, -4 }, { 51612, 10, -4 }, { 51612, 10, -4 }, { 59712, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 16, 18, 18, 20, 21, 22, 23 }, aid2 { 16, 19, 17, 19, 17, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 432, 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 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 1 }, { 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 5 }, { 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 '00000371E07B30004000000000000000000000000001600000003C40 0000000000000001C000001E04100000000D08C1D204BCC193C81008AC003577540082F0A0750A 3848D80D2864C808203AC0D191842088609600C8C8C71808000E00000000000000000000000000 000000000000000000'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 "N-phenyl-3-[1-(thiazole-5-carbonyl)-4-piperidyl]propanamide" }, { 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 "3-[1-[oxo(5-thiazolyl)methyl]-4-piperidinyl]-N-phenylpropa namide" }, { 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 "N-phenyl-3-[1-(1,3-thiazole-5-carbonyl)piperidin-4- yl]propanamide" }, { 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 "N-phenyl-3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]prop anamide" }, { 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 "N-phenyl-3-[1-(1,3-thiazol-5-ylcarbonyl)piperidin-4-yl]pro panamide" }, { 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 "N-phenyl-3-[1-(thiazole-5-carbonyl)-4-piperidyl]propionami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H21N3O2S/c22-17(20-15-4-2-1-3-5-15)7-6-14-8-10 -21(11-9-14)18(23)16-12-19-13-24-16/h1-5,12-14H,6-11H2,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HQTWMDVGWNEUJT-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 { 27, 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 "343.13544809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1CCC(=O)NC2=CC=CC=C2)C(=O)C3=CN=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1CCC(=O)NC2=CC=CC=C2)C(=O)C3=CN=CS3" }, { 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 { 905, 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 "343.13544809" } }, count { heavy-atom 24, 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 } } }