PC-Compounds ::= { { id { id cid 69718183 }, 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, 60, 61 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 8, 13, 15, 19, 11, 19, 42, 14, 15, 52, 7, 8, 9, 10, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 15, 16, 17, 18, 14, 20, 21, 43, 44, 45, 46, 47, 48, 49, 50, 51, 23, 22, 53, 24, 54, 24, 55, 25, 26, 56, 27, 57, 28, 58, 29, 59, 29, 60, 61 }, order { 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, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 97942, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 133923, 10, -4 }, { 113923, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 70252, 10, -4 }, { 72522, 10, -4 }, { 80991, 10, -4 }, { 90991, 10, -4 }, { 88722, 10, -4 }, { 80252, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 54641, 10, -4 }, { 130123, 10, -4 }, { 123923, 10, -4 }, { 117723, 10, -4 }, { 133923, 10, -4 }, { 140123, 10, -4 }, { 133923, 10, -4 }, { 113923, 10, -4 }, { 107723, 10, -4 }, { 113923, 10, -4 }, { 109893, 10, -4 }, { 101233, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -75, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -1616, 10, -3 }, { 116, 10, -3 }, { -75, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -1725, 10, -3 }, { -1725, 10, -3 }, { -1306, 10, -3 }, { -2153, 10, -3 }, { -1926, 10, -3 }, { -194, 10, -3 }, { 653, 10, -3 }, { 426, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 37, 10, -2 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { 113, 10, -2 }, { 175, 10, -2 }, { 237, 10, -2 }, { 237, 10, -2 }, { 175, 10, -2 }, { 113, 10, -2 }, { 56, 10, -2 }, { -256, 10, -2 }, { -94, 10, -2 }, { -337, 10, -2 }, { -256, 10, -2 }, { 106, 10, -2 }, { -137, 10, -2 }, { 187, 10, -2 }, { -56, 10, -2 }, { 106, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 20, 21, 22, 23, 23, 25, 26, 27, 28 }, aid2 { 14, 20, 21, 22, 24, 24, 25, 26, 27, 28, 29, 29 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 536, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07B30004000000000000000000000000000000000003060 00000000000000014000001E04100000000E08C5D804B2C182C00008880225525000820000250A 1008889D0864C8082032E09591842108609600E8C9871888008F00000000000001000000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-di methyl-butyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[[2-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]thio]-3,3 -dimethylbutyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl -3,3-dimethylbutyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-di methylbutyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-di methyl-butyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3,3-dimethyl-4-[[2-(pivaloylamino)phenyl]thio]butyl]ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H32N2O2S/c1-23(2,3)22(28)26-19-13-9-10-14-20(1 9)29-17-24(4,5)15-16-25-21(27)18-11-7-6-8-12-18/h6-14H,15-17H2,1-5H3,(H,25,27) (H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WZAJHRXRKJUSKR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 55, 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 "412.21844944" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H32N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)C(=O)NC1=CC=CC=C1SCC(C)(C)CCNC(=O)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)C(=O)NC1=CC=CC=C1SCC(C)(C)CCNC(=O)C2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 835, 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 "412.21844944" } }, 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 } } }