PC-Compounds ::= { { id { id cid 60473756 }, 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 }, 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, 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, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 18, 20, 8, 21, 8, 10, 34, 13, 21, 43, 7, 8, 9, 28, 12, 29, 30, 31, 32, 33, 14, 15, 13, 14, 16, 35, 36, 37, 38, 39, 40, 19, 41, 19, 42, 20, 21, 22, 24, 25, 44, 45, 23, 26, 46, 27, 47, 48, 49, 50, 51, 52, 53, 27, 54, 55 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 28, 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 }, conformers { { x { { 3732, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 83722, 10, -4 }, { 75252, 10, -4 }, { 77522, 10, -4 }, { 75252, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 68671, 10, -4 }, { 54641, 10, -4 } }, y { { -325, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 525, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -25, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -525, 10, -2 }, { 437, 10, -2 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 47869, 10, -4 }, { 456, 10, -2 }, { 37131, 10, -4 }, { 256, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { 106, 10, -2 }, { 106, 10, -2 }, { -137, 10, -2 }, { -206, 10, -2 }, { -313, 10, -2 }, { -56, 10, -2 }, { -344, 10, -2 }, { -506, 10, -2 }, { -27131, 10, -4 }, { -294, 10, -2 }, { -37869, 10, -4 }, { -475, 10, -2 }, { -537, 10, -2 }, { -475, 10, -2 }, { -506, 10, -2 }, { -587, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 10, 10, 11, 11, 15, 16, 17, 17, 20, 22, 23, 26 }, aid2 { 9, 14, 15, 14, 16, 19, 19, 20, 22, 23, 26, 27, 27 } } } } } }, 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 { 483, 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 8 }, { 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 '00000371E07B30004000000000000000000000000000000000003060 00000000000000014000001E04100000000D08C5D804B2C182C00008880225525000820000250A 100888990864C8082032E09591842108609600E8C9871888008E00000040000400000000008000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-isopropylsulfanyl-N-[[3-(2-methylbutanoylamino)phenyl]me thyl]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-[[3-[(2-methyl-1-oxobutyl)amino]phenyl]methyl]-2-(propan -2-ylthio)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-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propa n-2-ylsulfanylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propan-2-yls ulfanylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propan-2-yls ulfanyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(isopropylthio)-N-[3-(2-methylbutanoylamino)benzyl]benza mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H28N2O2S/c1-5-16(4)21(25)24-18-10-8-9-17(13-18 )14-23-22(26)19-11-6-7-12-20(19)27-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,23,26)( H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YKFRZDKZKGMZDS-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 { 46, 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 "384.18714931" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H28N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(=O)NC1=CC=CC(=C1)CNC(=O)C2=CC=CC=C2SC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(=O)NC1=CC=CC(=C1)CNC(=O)C2=CC=CC=C2SC(C)C" }, { 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 "384.18714931" } }, count { heavy-atom 27, 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 } } }