PC-Compounds ::= { { id { id cid 30308550 }, 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 }, element { cl, s, 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, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 16, 15, 19, 7, 14, 8, 8, 11, 36, 15, 20, 8, 9, 10, 30, 31, 32, 33, 34, 35, 13, 16, 13, 15, 17, 37, 21, 22, 18, 18, 38, 39, 20, 23, 24, 25, 40, 26, 41, 27, 42, 28, 43, 29, 44, 29, 45, 28, 46, 47, 48 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 92619, 10, -4 }, { 46783, 10, -4 }, { 87619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 73958, 10, -4 }, { 91279, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 87619, 10, -4 }, { 72619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72619, 10, -4 }, { 77058, 10, -4 }, { 68589, 10, -4 }, { 70858, 10, -4 }, { 88179, 10, -4 }, { 96648, 10, -4 }, { 94379, 10, -4 }, { 88819, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 93819, 10, -4 }, { 69519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 85719, 10, -4 }, { 61419, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 69519, 10, -4 } }, y { { -29641, 10, -4 }, { -21594, 10, -4 }, { 1366, 10, -3 }, { -366, 10, -3 }, { -1232, 10, -3 }, { -37688, 10, -4 }, { 5, 10, -1 }, { -366, 10, -3 }, { 1, 10, 0 }, { 0, 10, 0 }, { -20981, 10, -4 }, { -29641, 10, -4 }, { -20981, 10, -4 }, { 2232, 10, -3 }, { -29641, 10, -4 }, { -29641, 10, -4 }, { -38301, 10, -4 }, { -38301, 10, -4 }, { -24641, 10, -4 }, { -34641, 10, -4 }, { 30981, 10, -4 }, { 2232, 10, -3 }, { -19641, 10, -4 }, { -39641, 10, -4 }, { 39641, 10, -4 }, { 30981, 10, -4 }, { -24641, 10, -4 }, { -34641, 10, -4 }, { 39641, 10, -4 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { -5369, 10, -4 }, { -31, 10, -2 }, { 5369, 10, -4 }, { -1232, 10, -3 }, { -15611, 10, -4 }, { -43671, 10, -4 }, { -43671, 10, -4 }, { 30981, 10, -4 }, { 16951, 10, -4 }, { -13441, 10, -4 }, { -45841, 10, -4 }, { 4501, 10, -3 }, { 30981, 10, -4 }, { -21541, 10, -4 }, { -37741, 10, -4 }, { 4501, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 11, 11, 12, 12, 14, 14, 16, 17, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 15, 19, 15, 20, 13, 16, 13, 17, 21, 22, 18, 18, 20, 23, 24, 25, 26, 27, 28, 29, 29, 28 } } } } } }, 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 { 569, 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 '00000371E07B30004400000000000000000000000001600000003060 C000000000005801F400001E06100000000C4E81DE2032C7B2C81408AC032572540283F8A0612F 3848983D766E980E26A2E5B39FC73828E4D411F8E80790C0000E04000040000001100800008000 000220000000000000'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-[5-(1,3-benzothiazol-2-yl)-2-chloro-phenyl]-2-methyl-2-p henoxy-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-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-methyl-2-ph enoxypropanamide" }, { 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-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-meth yl-2-phenoxypropanamide" }, { 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-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-methyl-2-ph enoxypropanamide" }, { 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-[5-(1,3-benzothiazol-2-yl)-2-chloranyl-phenyl]-2-methyl- 2-phenoxy-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-[5-(1,3-benzothiazol-2-yl)-2-chloro-phenyl]-2-methyl-2-p henoxy-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/C23H19ClN2O2S/c1-23(2,28-16-8-4-3-5-9-16)22(27)26 -19-14-15(12-13-17(19)24)21-25-18-10-6-7-11-20(18)29-21/h3-14H,1-2H3,(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PVVWBSQIAZWYOS-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 { 61, 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 "422.0855767" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.9" }, { 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)(C(=O)NC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)Cl)OC4=CC=CC=C4" }, { 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)(C(=O)NC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)Cl)OC4=CC=CC=C4" }, { 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 { 795, 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 "422.0855767" } }, count { heavy-atom 29, 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 } } }