PC-Compounds ::= { { id { id cid 60542126 }, 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, 51, 52, 53, 54, 55, 56 }, element { s, s, o, o, o, n, n, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 17, 19, 20, 14, 24, 27, 25, 28, 8, 14, 40, 18, 20, 9, 10, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 13, 36, 37, 38, 39, 15, 16, 41, 42, 43, 44, 18, 45, 46, 19, 47, 21, 22, 23, 24, 48, 26, 49, 25, 26, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, 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, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 14, bottom 16, below 41, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 3917, 10, -3 }, { 54071, 10, -4 }, { 47305, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 31482, 10, -4 }, { 37891, 10, -4 }, { 35549, 10, -4 }, { 45494, 10, -4 }, { 29672, 10, -4 }, { 49562, 10, -4 }, { 33739, 10, -4 }, { 43684, 10, -4 }, { 3736, 10, -3 }, { 33292, 10, -4 }, { 23347, 10, -4 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 29383, 10, -4 }, { 45062, 10, -4 }, { 5151, 10, -3 }, { 24531, 10, -4 }, { 25365, 10, -4 }, { 54702, 10, -4 }, { 53869, 10, -4 }, { 34171, 10, -4 }, { 27723, 10, -4 }, { 49257, 10, -4 }, { 41975, 10, -4 }, { 25316, 10, -4 }, { 30771, 10, -4 }, { 22699, 10, -4 }, { 17181, 10, -4 }, { 23995, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 54625, 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 { { 12446, 10, -4 }, { -1429, 10, -3 }, { 30717, 10, -4 }, { -50168, 10, -4 }, { -60168, 10, -4 }, { 37762, 10, -4 }, { -1429, 10, -3 }, { 46897, 10, -4 }, { 47942, 10, -4 }, { 54987, 10, -4 }, { 57078, 10, -4 }, { 64123, 10, -4 }, { 65168, 10, -4 }, { 29672, 10, -4 }, { 20536, 10, -4 }, { 19491, 10, -4 }, { 331, 10, -3 }, { -478, 10, -3 }, { -478, 10, -3 }, { -20168, 10, -4 }, { -30168, 10, -4 }, { -35168, 10, -4 }, { -35168, 10, -4 }, { -45168, 10, -4 }, { -50168, 10, -4 }, { -45168, 10, -4 }, { -45168, 10, -4 }, { -65168, 10, -4 }, { 46249, 10, -4 }, { 41758, 10, -4 }, { 46443, 10, -4 }, { 58454, 10, -4 }, { 50527, 10, -4 }, { 53611, 10, -4 }, { 61538, 10, -4 }, { 70308, 10, -4 }, { 65623, 10, -4 }, { 67886, 10, -4 }, { 71128, 10, -4 }, { 37114, 10, -4 }, { 14872, 10, -4 }, { 25657, 10, -4 }, { 18843, 10, -4 }, { 13325, 10, -4 }, { 6777, 10, -4 }, { -1149, 10, -4 }, { 236, 10, -4 }, { -32068, 10, -4 }, { -32068, 10, -4 }, { -48268, 10, -4 }, { -39799, 10, -4 }, { -42068, 10, -4 }, { -50538, 10, -4 }, { -70538, 10, -4 }, { -68268, 10, -4 }, { -59799, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 15, 18, 21, 21, 22, 23, 24, 25 }, aid2 { 19, 20, 18, 20, 16, 19, 22, 23, 24, 26, 25, 26 } } } } } }, 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 { 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 6 }, { 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 8 }, { 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 '00000371E07B30006000000000000000000000000001600000003060 0000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A 380888B53EAC980D26A2A4B11B84302A64D611AAA807B0D0120E20000100000040004000020000 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 "N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methy lsulfanyl]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 "N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methy lthio]propanamide" }, { 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-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazo l-4-yl]methylsulfanyl]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-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl] methylsulfanyl]propanamide" }, { 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-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl] methylsulfanyl]propanamide" }, { 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-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methy lthio]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H28N2O3S2/c1-14(20(24)22-16-7-5-4-6-8-16)27-12 -17-13-28-21(23-17)15-9-10-18(25-2)19(11-15)26-3/h9-11,13-14,16H,4-8,12H2,1-3H 3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GDQFSXXFHSWCHL-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 { 46, 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 "420.15413511" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H28N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.6" }, { 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(=O)NC1CCCCC1)SCC2=CSC(=N2)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(=O)NC1CCCCC1)SCC2=CSC(=N2)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 { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.15413511" } }, count { heavy-atom 28, 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 } } }