PC-Compounds ::= { { id { id cid 6407164 }, 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 { s, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 2, 3, 5, 10, 33, 23, 24, 8, 14, 19, 27, 49, 19, 33, 34, 56, 12, 13, 13, 14, 17, 18, 20, 35, 15, 16, 21, 19, 22, 18, 36, 37, 38, 39, 40, 25, 41, 26, 42, 43, 44, 45, 46, 47, 48, 26, 50, 51, 28, 29, 31, 52, 32, 53, 31, 32, 33, 54, 55, 57, 58, 59 }, order { double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 { { 3732, 10, -3 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 37041, 10, -4 }, { 37041, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 27981, 10, -4 }, { 27981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 37113, 10, -4 }, { 37113, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 49272, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 83913, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 } }, y { { -4, 10, 0 }, { -4866, 10, -3 }, { -3134, 10, -3 }, { 35, 10, -1 }, { -45, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 5, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { -5, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -55, 10, -1 }, { -4, 10, 0 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { -219, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -55, 10, -1 }, { -612, 10, -2 }, { -55, 10, -1 }, { -34631, 10, -4 }, { -369, 10, -2 }, { -45369, 10, -4 }, { 231, 10, -2 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { 381, 10, -2 }, { 138, 10, -2 }, { 462, 10, -2 }, { 219, 10, -2 }, { 531, 10, -2 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 10, 10, 11, 11, 12, 14, 15, 15, 16, 16, 17, 21, 22, 25, 27, 27, 28, 29, 30, 30 }, aid2 { 8, 14, 19, 12, 13, 13, 17, 18, 15, 16, 21, 19, 22, 18, 25, 26, 26, 28, 29, 31, 32, 31, 32 } } } } } }, 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 { 793, 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 7 }, { 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 '00000371E07BB0004000000000000000000000000000000000003C60 C1000000000000B1F400001E04184000000C0881DE0433F1D2C00002AA0327727070D204122502 001D98B92864D88820F2C09D9184A108709A02C8C9A71889C09EC8000080001400009000010000 280000000000000000'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 "4-[[4-[3-(dimethylsulfamoyl)-4-methyl-phenyl]phthalazin-1- yl]amino]-N-methyl-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 "4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-phthalaziny l]amino]-N-methylbenzamide" }, { 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 "4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-y l]amino]-N-methylbenzamide" }, { 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 "4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-y l]amino]-N-methylbenzamide" }, { 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 "4-[[4-[3-(dimethylsulfamoyl)-4-methyl-phenyl]phthalazin-1- yl]amino]-N-methyl-benzamide" }, { 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 "4-[[4-[3-(dimethylsulfamoyl)-4-methyl-phenyl]phthalazin-1- yl]amino]-N-methyl-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/C25H25N5O3S/c1-16-9-10-18(15-22(16)34(32,33)30(3) 4)23-20-7-5-6-8-21(20)24(29-28-23)27-19-13-11-17(12-14-19)25(31)26-2/h5-15H,1- 4H3,(H,26,31)(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VWMVTVCWLFACLP-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 { 34, 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 "475.16781085" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25N5O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=C(C=C4)C(=O)NC) S(=O)(=O)N(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=C(C=C4)C(=O)NC) S(=O)(=O)N(C)C" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.16781085" } }, count { heavy-atom 34, 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 } } }