PC-Compounds ::= { { id { id cid 60477737 }, 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 { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 18, 22, 26, 11, 29, 32, 30, 33, 8, 11, 35, 17, 22, 9, 10, 34, 13, 14, 15, 16, 12, 17, 36, 37, 18, 38, 19, 39, 20, 40, 21, 41, 26, 23, 23, 42, 24, 43, 24, 44, 25, 45, 46, 27, 28, 47, 29, 48, 31, 49, 30, 31, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 34, 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 { { 3808, 10, -3 }, { 58412, 10, -4 }, { 53457, 10, -4 }, { 33001, 10, -4 }, { 50322, 10, -4 }, { 37634, 10, -4 }, { 42232, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 51646, 10, -4 }, { 43511, 10, -4 }, { 39444, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 55714, 10, -4 }, { 57524, 10, -4 }, { 45322, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 65659, 10, -4 }, { 67469, 10, -4 }, { 50322, 10, -4 }, { 24067, 10, -4 }, { 71537, 10, -4 }, { 50322, 10, -4 }, { 55322, 10, -4 }, { 41662, 10, -4 }, { 58982, 10, -4 }, { 41662, 10, -4 }, { 50322, 10, -4 }, { 58982, 10, -4 }, { 24341, 10, -4 }, { 58982, 10, -4 }, { 45345, 10, -4 }, { 31468, 10, -4 }, { 34304, 10, -4 }, { 35137, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 52069, 10, -4 }, { 55002, 10, -4 }, { 13834, 10, -4 }, { 6818, 10, -3 }, { 71114, 10, -4 }, { 20423, 10, -4 }, { 77703, 10, -4 }, { 58966, 10, -4 }, { 36292, 10, -4 }, { 64352, 10, -4 }, { 64352, 10, -4 }, { 27441, 10, -4 }, { 18972, 10, -4 }, { 21241, 10, -4 }, { 55882, 10, -4 }, { 64352, 10, -4 }, { 62082, 10, -4 } }, y { { 64646, 10, -4 }, { -13768, 10, -4 }, { 14014, 10, -4 }, { -49646, 10, -4 }, { -59646, 10, -4 }, { 21059, 10, -4 }, { -13768, 10, -4 }, { 30194, 10, -4 }, { 38284, 10, -4 }, { 31239, 10, -4 }, { 12969, 10, -4 }, { 3833, 10, -4 }, { 4742, 10, -3 }, { 37239, 10, -4 }, { 40375, 10, -4 }, { 23149, 10, -4 }, { -4257, 10, -4 }, { 5551, 10, -3 }, { 45329, 10, -4 }, { 4142, 10, -3 }, { 24195, 10, -4 }, { -19646, 10, -4 }, { 54465, 10, -4 }, { 3333, 10, -3 }, { -29646, 10, -4 }, { -4257, 10, -4 }, { -34646, 10, -4 }, { -34646, 10, -4 }, { -44646, 10, -4 }, { -49646, 10, -4 }, { -44646, 10, -4 }, { -44646, 10, -4 }, { -64646, 10, -4 }, { 25178, 10, -4 }, { 20411, 10, -4 }, { 73, 10, -2 }, { -627, 10, -4 }, { 48068, 10, -4 }, { 31575, 10, -4 }, { 45391, 10, -4 }, { 17485, 10, -4 }, { 44681, 10, -4 }, { 47084, 10, -4 }, { 19179, 10, -4 }, { 59481, 10, -4 }, { 33978, 10, -4 }, { 759, 10, -4 }, { -31546, 10, -4 }, { -31546, 10, -4 }, { -47745, 10, -4 }, { -39276, 10, -4 }, { -41546, 10, -4 }, { -50015, 10, -4 }, { -70015, 10, -4 }, { -67746, 10, -4 }, { -59276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 9, 9, 10, 10, 13, 14, 15, 16, 17, 18, 19, 20, 21, 25, 25, 27, 28, 29, 30 }, aid2 { 22, 26, 17, 22, 6, 13, 14, 15, 16, 18, 19, 20, 21, 26, 23, 23, 24, 24, 27, 28, 29, 31, 30, 31 } } } } } }, 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 { 62, 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 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 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 '00000371E07B30004400000000000000000000000001600000003060 C000000000000001D400001E06100000000C2EC5DE26B28792C81408AC032572540082F8A0612F 380888B53EAE980D26BAA5F71B84302A64D611AAA807B0D0D20E20000120000040004000024000 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-[(3-chlorophenyl)-phenyl-methyl]-2-[2-(3,4-dimethoxyphen yl)thiazol-4-yl]acetamide" }, { 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-[(3-chlorophenyl)-phenylmethyl]-2-[2-(3,4-dimethoxypheny l)-4-thiazolyl]acetamide" }, { 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-[(3-chlorophenyl)-phenylmethyl]-2-[2-(3,4-dimetho xyphenyl)-1,3-thiazol-4-yl]acetamide" }, { 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-[(3-chlorophenyl)-phenylmethyl]-2-[2-(3,4-dimethoxypheny l)-1,3-thiazol-4-yl]acetamide" }, { 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-[(3-chlorophenyl)-phenyl-methyl]-2-[2-(3,4-dimethoxyphen yl)-1,3-thiazol-4-yl]ethanamide" }, { 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-[(3-chlorophenyl)-phenyl-methyl]-2-[2-(3,4-dimethoxyphen yl)thiazol-4-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H23ClN2O3S/c1-31-22-12-11-19(14-23(22)32-2)26- 28-21(16-33-26)15-24(30)29-25(17-7-4-3-5-8-17)18-9-6-10-20(27)13-18/h3-14,16,2 5H,15H2,1-2H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBYGCLZGWFICNI-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 { 56, 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 "478.1117915" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H23ClN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3=CC=CC=C3)C4=CC(=CC= C4)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3=CC=CC=C3)C4=CC(=CC= C4)Cl)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 { 887, 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 "478.1117915" } }, count { heavy-atom 33, 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 } } }