PC-Compounds ::= { { id { id cid 358641 }, 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, 62, 63, 64, 65, 66, 67 }, element { s, o, o, o, o, o, o, n, n, 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, 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, 1, 1, 2, 2, 3, 3, 4, 4, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 33, 33, 34, 34, 34, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 5, 6, 8, 24, 20, 34, 21, 35, 22, 37, 12, 36, 28, 44, 23, 32, 25, 32, 23, 49, 50, 28, 29, 61, 62, 32, 66, 67, 16, 17, 39, 40, 18, 19, 23, 25, 21, 41, 20, 42, 22, 22, 26, 27, 43, 30, 45, 31, 46, 33, 30, 31, 47, 48, 36, 51, 52, 53, 54, 55, 56, 57, 38, 58, 59, 60, 63, 64, 65 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, 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, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 10539, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 11539, 10, -3 }, { 9539, 10, -3 }, { 129877, 10, -4 }, { 10539, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 123186, 10, -4 }, { 10539, 10, -3 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 10539, 10, -3 }, { 2269, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 11405, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 1403, 10, -3 }, { 115096, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 124877, 10, -4 }, { 48671, 10, -4 }, { 128944, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 25981, 10, -4 }, { 5404, 10, -3 }, { 2269, 10, -3 }, { 100021, 10, -4 }, { 9136, 10, -3 }, { 11942, 10, -3 }, { 9136, 10, -3 }, { 11942, 10, -3 }, { 4001, 10, -3 }, { 4538, 10, -3 }, { 110488, 10, -4 }, { 62891, 10, -4 }, { 7136, 10, -3 }, { 69091, 10, -4 }, { 1093, 10, -3 }, { 866, 10, -3 }, { 1713, 10, -3 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 100021, 10, -4 }, { 110759, 10, -4 }, { 134608, 10, -4 }, { 131466, 10, -4 }, { 123281, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 } }, y { { 431, 10, -2 }, { 60377, 10, -4 }, { 60377, 10, -4 }, { 70377, 10, -4 }, { 431, 10, -2 }, { 431, 10, -2 }, { 61464, 10, -4 }, { 531, 10, -2 }, { 10377, 10, -4 }, { 25377, 10, -4 }, { 10377, 10, -4 }, { 54033, 10, -4 }, { 31, 10, -2 }, { 10377, 10, -4 }, { 30377, 10, -4 }, { 40377, 10, -4 }, { 25377, 10, -4 }, { 45377, 10, -4 }, { 45377, 10, -4 }, { 55377, 10, -4 }, { 55377, 10, -4 }, { 60377, 10, -4 }, { 15377, 10, -4 }, { 331, 10, -2 }, { 30377, 10, -4 }, { 281, 10, -2 }, { 281, 10, -2 }, { 581, 10, -2 }, { 131, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 15377, 10, -4 }, { 68045, 10, -4 }, { 55377, 10, -4 }, { 55377, 10, -4 }, { 70124, 10, -4 }, { 75377, 10, -4 }, { 7926, 10, -3 }, { 24551, 10, -4 }, { 31454, 10, -4 }, { 42277, 10, -4 }, { 42277, 10, -4 }, { 36577, 10, -4 }, { 562, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 15, 10, -1 }, { 15, 10, -1 }, { 4177, 10, -4 }, { 13477, 10, -4 }, { 72194, 10, -4 }, { 50008, 10, -4 }, { 52277, 10, -4 }, { 60747, 10, -4 }, { 60747, 10, -4 }, { 52277, 10, -4 }, { 50008, 10, -4 }, { 70008, 10, -4 }, { 78477, 10, -4 }, { 80747, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 76738, 10, -4 }, { 84924, 10, -4 }, { 81782, 10, -4 }, { 13477, 10, -4 }, { 4177, 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 { 7, 7, 9, 9, 10, 10, 12, 16, 16, 17, 17, 18, 19, 20, 21, 24, 24, 26, 27, 28, 29, 29, 33 }, aid2 { 12, 36, 23, 32, 25, 32, 28, 18, 19, 23, 25, 21, 20, 22, 22, 26, 27, 30, 31, 33, 30, 31, 36 } } } } } }, 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 { 653, 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 13 }, { 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 4 }, { 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 8 }, { 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 '00000371E07BB8004000000000000000000000000001600000003C60 8000000000000001F400001E04144000000C0CC1DA063FF796581402A902B6776670C288393522 A029D8393EECDA8D2FAAC4F9DB8434AA6FD01F4AE86790E0FC0E20040108000040004008021000 008000000000000000'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 "4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide;5-[(3, 4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine" }, { 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 "4-amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide;5-[(3, 4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine" }, { 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 "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonam ide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine" }, { 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 "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;5-[ (3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine" }, { 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 "4-azanyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;5- [(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine" }, { 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 "4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide;[2-ami no-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H18N4O3.C10H11N3O3S/c1-19-10-5-8(6-11(20-2)12( 10)21-3)4-9-7-17-14(16)18-13(9)15;1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5- 9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-6H,11H2,1H3,(H,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WZRJTRPJURQBRM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "543.19000284" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H29N7O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "543.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC) CC2=CN=C(N=C2N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC) CC2=CN=C(N=C2N)N" }, { 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 { 212, 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 "543.19000284" } }, count { heavy-atom 38, 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 2, tautomers -1 } } }