PC-Compounds ::= { { id { id cid 69302694 }, 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, 47, 48, 49, 50 }, element { s, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 14, 16, 20, 23, 22, 24, 10, 11, 40, 14, 15, 7, 8, 9, 25, 12, 13, 14, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 16, 17, 41, 18, 19, 20, 42, 21, 43, 22, 22, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, 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, single, single, single, double, single, single, double, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 40981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 74492, 10, -4 }, { 54071, 10, -4 }, { 62736, 10, -4 }, { 56859, 10, -4 }, { 58669, 10, -4 }, { 72682, 10, -4 }, { 64547, 10, -4 }, { 7856, 10, -3 }, { 48768, 10, -4 }, { 64949, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 65258, 10, -4 }, { 54362, 10, -4 }, { 53529, 10, -4 }, { 70973, 10, -4 }, { 78254, 10, -4 }, { 66256, 10, -4 }, { 58974, 10, -4 }, { 82866, 10, -4 }, { 837, 10, -2 }, { 52413, 10, -4 }, { 43752, 10, -4 }, { 45124, 10, -4 }, { 61304, 10, -4 }, { 69965, 10, -4 }, { 68593, 10, -4 }, { 78136, 10, -4 }, { 31994, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 11506, 10, -4 }, { -33882, 10, -4 }, { -43882, 10, -4 }, { 43867, 10, -4 }, { 1995, 10, -4 }, { 27686, 10, -4 }, { 19596, 10, -4 }, { 36822, 10, -4 }, { 26641, 10, -4 }, { 44912, 10, -4 }, { 34731, 10, -4 }, { 25474, 10, -4 }, { 13718, 10, -4 }, { 11506, 10, -4 }, { -3882, 10, -4 }, { 1995, 10, -4 }, { -13882, 10, -4 }, { -18882, 10, -4 }, { -18882, 10, -4 }, { -28883, 10, -4 }, { -28883, 10, -4 }, { -33882, 10, -4 }, { -28883, 10, -4 }, { -48882, 10, -4 }, { 22022, 10, -4 }, { 41282, 10, -4 }, { 33355, 10, -4 }, { 20681, 10, -4 }, { 23923, 10, -4 }, { 50872, 10, -4 }, { 4763, 10, -3 }, { 30271, 10, -4 }, { 38198, 10, -4 }, { 3049, 10, -3 }, { 29118, 10, -4 }, { 20458, 10, -4 }, { 8702, 10, -4 }, { 10074, 10, -4 }, { 18734, 10, -4 }, { 48882, 10, -4 }, { 79, 10, -4 }, { -15782, 10, -4 }, { -15782, 10, -4 }, { -31982, 10, -4 }, { -23513, 10, -4 }, { -25782, 10, -4 }, { -34252, 10, -4 }, { -54252, 10, -4 }, { -51982, 10, -4 }, { -43513, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 15, 17, 17, 18, 19, 20, 21 }, aid2 { 14, 16, 14, 15, 16, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 401, 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 5 }, { 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 0000000000000001C000001E04100000000F0CC5DE06B28792C81408A4032462440082F8A0612A 380888B43EAC980D26A2A4B11B84302A64D011AAA807B0D0B30FA0000100000040004000020000 008000000000000000'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-(3,4-dimethoxyphenyl)-2-[1-methyl-1-(4-piperidyl)ethyl]t hiazole" }, { 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-(3,4-dimethoxyphenyl)-2-[2-(4-piperidinyl)propan-2-yl]th iazole" }, { 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-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1, 3-thiazole" }, { 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-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1, 3-thiazole" }, { 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-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1, 3-thiazole" }, { 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-(3,4-dimethoxyphenyl)-2-[1-methyl-1-(4-piperidyl)ethyl]t hiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H26N2O2S/c1-19(2,14-7-9-20-10-8-14)18-21-15(12 -24-18)13-5-6-16(22-3)17(11-13)23-4/h5-6,11-12,14,20H,7-10H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QVUKHPKVDZPMGT-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.17149925" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H26N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C1CCNCC1)C2=NC(=CS2)C3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C1CCNCC1)C2=NC(=CS2)C3=CC(=C(C=C3)OC)OC" }, { 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 { 716, 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 "346.17149925" } }, 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 } } }