PC-Compounds ::= { { id { id cid 60544547 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 21, 11, 21, 10, 18, 9, 10, 31, 12, 18, 34, 8, 10, 27, 28, 11, 29, 30, 12, 13, 15, 14, 16, 32, 17, 33, 20, 35, 17, 36, 37, 19, 22, 23, 21, 38, 24, 39, 25, 40, 26, 41, 26, 42, 43 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 20933, 10, -4 }, { 34782, 10, -4 }, { 61808, 10, -4 }, { 105109, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 35827, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 26691, 10, -4 }, { 87788, 10, -4 }, { 96448, 10, -4 }, { 96448, 10, -4 }, { 96448, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 57133, 10, -4 }, { 49162, 10, -4 }, { 40502, 10, -4 }, { 48472, 10, -4 }, { 70468, 10, -4 }, { 73759, 10, -4 }, { 101818, 10, -4 }, { 82419, 10, -4 }, { 25402, 10, -4 }, { 87788, 10, -4 }, { 101818, 10, -4 }, { 13834, 10, -4 }, { 82419, 10, -4 }, { 110478, 10, -4 }, { 82419, 10, -4 }, { 110478, 10, -4 }, { 96448, 10, -4 } }, y { { 866, 10, -3 }, { -2555, 10, -4 }, { -275, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -16567, 10, -4 }, { -325, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -9136, 10, -4 }, { -476, 10, -4 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -63, 10, -2 }, { -306, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -22632, 10, -4 }, { -387, 10, -2 }, { -306, 10, -2 }, { -9784, 10, -4 }, { 144, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 387, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 11, 12, 13, 14, 15, 16, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 11, 21, 12, 13, 15, 14, 16, 17, 20, 17, 22, 23, 21, 24, 25, 26, 26 } } } } } }, 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 { 484, 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 3 }, { 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 2 }, { 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 6 }, { 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 '00000371E07B30004400000000000000000000000001200000003060 0000000000000001D000001E06100000000C0A81D82030C182C000088C0225525000830080250F 104888190076C8086032E19791942108609400E8C9871888008E00000000000000200000000000 000040000000000000'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-[2-[3-(5-chloro-2-thienyl)propanoylamino]phenyl]benzamide" }, { 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-[2-[[3-(5-chloro-2-thiophenyl)-1-oxopropyl]amino]phenyl] benzamide" }, { 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-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]pheny l]benzamide" }, { 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-[2-[3-(5-chlorothiophen-2-yl)propanoylamino]phenyl]benza mide" }, { 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-[2-[3-(5-chloranylthiophen-2-yl)propanoylamino]phenyl]be nzamide" }, { 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-[2-[3-(5-chloro-2-thienyl)propanoylamino]phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H17ClN2O2S/c21-18-12-10-15(26-18)11-13-19(24)2 2-16-8-4-5-9-17(16)23-20(25)14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,22,24)(H,23,2 5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YTWPAAJUQVWFJY-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 { 45, 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 "384.0699267" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)CCC3=CC=C(S3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)CCC3=CC=C(S3)Cl" }, { 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 { 864, 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 "384.0699267" } }, count { heavy-atom 26, 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 } } }