PC-Compounds ::= { { id { id cid 60542125 }, 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 }, 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, 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, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 14, 16, 17, 11, 21, 24, 22, 25, 8, 11, 31, 15, 16, 9, 10, 26, 10, 27, 28, 29, 30, 12, 13, 32, 33, 34, 35, 15, 36, 37, 17, 18, 38, 19, 20, 21, 39, 23, 40, 22, 23, 41, 42, 43, 44, 45, 46, 47 }, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 11, bottom 13, below 32, 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 }, 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 }, { 4364, 10, -3 }, { 34504, 10, -4 }, { 3736, 10, -3 }, { 33292, 10, -4 }, { 23347, 10, -4 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 50981, 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 }, { 29426, 10, -4 }, { 48099, 10, -4 }, { 47106, 10, -4 }, { 36004, 10, -4 }, { 28319, 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 { { 16609, 10, -4 }, { -10127, 10, -4 }, { 3488, 10, -3 }, { -46005, 10, -4 }, { -56005, 10, -4 }, { 41925, 10, -4 }, { -10127, 10, -4 }, { 5106, 10, -3 }, { 56938, 10, -4 }, { 61005, 10, -4 }, { 33834, 10, -4 }, { 24699, 10, -4 }, { 23654, 10, -4 }, { 7473, 10, -4 }, { -617, 10, -4 }, { -16005, 10, -4 }, { -617, 10, -4 }, { -26005, 10, -4 }, { -31005, 10, -4 }, { -31005, 10, -4 }, { -41005, 10, -4 }, { -46005, 10, -4 }, { -41005, 10, -4 }, { -41005, 10, -4 }, { -61005, 10, -4 }, { 5203, 10, -3 }, { 52631, 10, -4 }, { 62078, 10, -4 }, { 67021, 10, -4 }, { 61438, 10, -4 }, { 41276, 10, -4 }, { 19035, 10, -4 }, { 2982, 10, -3 }, { 23006, 10, -4 }, { 17488, 10, -4 }, { 1094, 10, -3 }, { 3013, 10, -4 }, { 4399, 10, -4 }, { -27905, 10, -4 }, { -27905, 10, -4 }, { -44105, 10, -4 }, { -35636, 10, -4 }, { -37905, 10, -4 }, { -46375, 10, -4 }, { -66375, 10, -4 }, { -64105, 10, -4 }, { -55636, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 12, 15, 18, 18, 19, 20, 21, 22 }, aid2 { 16, 17, 15, 16, 13, 17, 19, 20, 21, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 45, 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 '00000371E07B30006000000000000000000018000001600000003000 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-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]meth ylsulfanyl]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-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]meth ylthio]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-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiaz ol-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]meth ylthio]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/C18H22N2O3S2/c1-11(17(21)19-13-5-6-13)24-9-14-10- 25-18(20-14)12-4-7-15(22-2)16(8-12)23-3/h4,7-8,10-11,13H,5-6,9H2,1-3H3,(H,19,2 1)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OKPWYNPYECKLGC-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 { 33, 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 "378.10718492" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H22N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.5" }, { 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(=O)NC1CC1)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)NC1CC1)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 "378.10718492" } }, count { heavy-atom 25, 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 } } }