PC-Compounds ::= { { id { id cid 16193662 }, 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, 57, 58, 59 }, element { cl, s, o, o, n, 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30 }, aid2 { 31, 19, 21, 20, 23, 8, 10, 11, 12, 20, 45, 16, 23, 29, 9, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 17, 18, 42, 43, 44, 16, 19, 24, 27, 25, 46, 26, 47, 22, 21, 48, 49, 23, 50, 30, 51, 28, 53, 28, 54, 31, 52, 58, 55, 56, 57, 31, 59 }, order { single, single, single, double, double, 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, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 2, 10, 0 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 72622, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 115923, 10, -4 }, { 107263, 10, -4 }, { 37702, 10, -4 }, { 115923, 10, -4 }, { 55301, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 79162, 10, -4 }, { 75176, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 87822, 10, -4 }, { 83836, 10, -4 }, { 104708, 10, -4 }, { 100723, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 92402, 10, -4 }, { 98602, 10, -4 }, { 104803, 10, -4 }, { 77991, 10, -4 }, { 107263, 10, -4 }, { 93233, 10, -4 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 121292, 10, -4 }, { 107263, 10, -4 }, { 49101, 10, -4 }, { 55301, 10, -4 }, { 61501, 10, -4 }, { 121292, 10, -4 }, { 23284, 10, -4 } }, y { { -50242, 10, -4 }, { -2, 10, 0 }, { 0, 10, 0 }, { -5, 10, 0 }, { 3, 10, 0 }, { 0, 10, 0 }, { -5, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 45, 10, -1 }, { 15, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { -3, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { -29653, 10, -4 }, { 45, 10, -1 }, { 6, 10, 0 }, { -50347, 10, -4 }, { 55, 10, -1 }, { -6, 10, 0 }, { -34792, 10, -4 }, { -45208, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { 15, 10, -1 }, { 88, 10, -2 }, { 15, 10, -1 }, { -31, 10, -2 }, { 338, 10, -2 }, { 581, 10, -2 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { -319, 10, -2 }, { -23454, 10, -4 }, { -56546, 10, -4 }, { 419, 10, -2 }, { 662, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 581, 10, -2 }, { -31671, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 13, 13, 15, 15, 15, 16, 17, 18, 19, 22, 24, 25, 26, 27, 30 }, aid2 { 16, 23, 17, 18, 16, 19, 24, 27, 25, 26, 22, 23, 30, 28, 28, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 638, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371E07B30004400000000000000000000000000000000003060 80000000000000814000001E06100000000C0AC5D824B2C083C000088802255250008200002107 100888800866C8082022E1D391842008609600E8C9071080000E04000000020200000800000004 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-[benzyl(ethyl)amino]propyl]-2-[(7-chloro-1-methyl-2-o xo-4-quinolyl)sulfanyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[(7-chloro-1-methyl-2-oxo-4-quinolinyl)thio]-N-[3-[ethyl -(phenylmethyl)amino]propyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-[benzyl(ethyl)amino]propyl]-2-(7-chloro-1-meth yl-2-oxoquinolin-4-yl)sulfanylacetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-[benzyl(ethyl)amino]propyl]-2-(7-chloro-1-methyl-2-ox oquinolin-4-yl)sulfanylacetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(7-chloranyl-1-methyl-2-oxidanylidene-quinolin-4-yl)sulf anyl-N-[3-[ethyl-(phenylmethyl)amino]propyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-[benzyl(ethyl)amino]propyl]-2-[(7-chloro-2-keto-1-met hyl-4-quinolyl)thio]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H28ClN3O2S/c1-3-28(16-18-8-5-4-6-9-18)13-7-12- 26-23(29)17-31-22-15-24(30)27(2)21-14-19(25)10-11-20(21)22/h4-6,8-11,14-15H,3, 7,12-13,16-17H2,1-2H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IURABMQPIFFSFK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.1590760" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H28ClN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "458.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CCCNC(=O)CSC1=CC(=O)N(C2=C1C=CC(=C2)Cl)C)CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CCCNC(=O)CSC1=CC(=O)N(C2=C1C=CC(=C2)Cl)C)CC3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.1590760" } }, count { heavy-atom 31, 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 } } }