PC-Compounds ::= { { id { id cid 60481545 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 25, 18, 27, 12, 13, 16, 10, 11, 18, 14, 15, 17, 24, 27, 57, 9, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 15, 42, 43, 44, 45, 46, 47, 19, 20, 48, 49, 50, 21, 22, 51, 23, 52, 53, 54, 24, 55, 24, 56, 26, 28, 27, 29, 30, 58, 31, 59, 31, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 { { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 96448, 10, -4 }, { 91448, 10, -4 }, { 89757, 10, -4 }, { 81667, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 100597, 10, -4 }, { 101464, 10, -4 }, { 97112, 10, -4 }, { 89533, 10, -4 }, { 86657, 10, -4 }, { 94773, 10, -4 }, { 81019, 10, -4 }, { 75467, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 325, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { 40864, 10, -4 }, { 49524, 10, -4 }, { 33433, 10, -4 }, { 47445, 10, -4 }, { -275, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -125, 10, -2 }, { -525, 10, -2 }, { 325, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 375, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 475, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { 36257, 10, -4 }, { 44508, 10, -4 }, { 52046, 10, -4 }, { 55421, 10, -4 }, { 28063, 10, -4 }, { 29788, 10, -4 }, { 53611, 10, -4 }, { 47445, 10, -4 }, { -28577, 10, -4 }, { -21674, 10, -4 }, { -21674, 10, -4 }, { -28577, 10, -4 }, { -43326, 10, -4 }, { -36423, 10, -4 }, { -36423, 10, -4 }, { -43326, 10, -4 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 4225, 10, -3 }, { 4225, 10, -3 }, { 56, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 506, 10, -2 }, { 344, 10, -2 }, { 587, 10, -2 }, { 506, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 19, 20, 22, 23, 25, 25, 26, 28, 29, 30 }, aid2 { 19, 20, 22, 23, 24, 24, 26, 28, 29, 30, 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 { 596, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB0004000000000000000000000000001600000003C60 80000000000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A 100888190864C8086032E09591942108609600E8C9871888008E00008000000400000001000000 080000000000000000'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-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-2-pyrrolidin -1-yl-ethyl)sulfanyl-benzamide" }, { 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 "N-[4-(4-methyl-1-piperazinyl)phenyl]-2-[[2-oxo-2-(1-pyrrol idinyl)ethyl]thio]benzamide" }, { 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-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-2-pyr rolidin-1-ylethyl)sulfanylbenzamide" }, { 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-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-2-pyrrolidin -1-ylethyl)sulfanylbenzamide" }, { 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 "N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxidanylidene-2- pyrrolidin-1-yl-ethyl)sulfanyl-benzamide" }, { 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 "2-[(2-keto-2-pyrrolidino-ethyl)thio]-N-[4-(4-methylpiperaz ino)phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H30N4O2S/c1-26-14-16-27(17-15-26)20-10-8-19(9- 11-20)25-24(30)21-6-2-3-7-22(21)31-18-23(29)28-12-4-5-13-28/h2-3,6-11H,4-5,12- 18H2,1H3,(H,25,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YIDRVNZVHHQSBA-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 { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.20894739" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H30N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SCC(=O)N4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SCC(=O)N4CCCC4" }, { 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 { 812, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.20894739" } }, 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 } } }