PC-Compounds ::= { { id { id cid 66739752 }, 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 }, element { o, o, o, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 34, 34, 35 }, aid2 { 17, 50, 17, 18, 31, 65, 11, 12, 17, 16, 18, 49, 22, 27, 55, 25, 28, 56, 27, 28, 27, 35, 13, 14, 15, 16, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 19, 20, 21, 22, 51, 23, 52, 24, 24, 53, 54, 26, 29, 30, 32, 34, 31, 57, 33, 58, 33, 59, 60, 61, 62, 35, 63, 64 }, order { single, single, double, double, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, 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, 62, 63, 64, 65 }, conformers { { x { { 132583, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 137583, 10, -4 }, { 127583, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 144344, 10, -4 }, { 146613, 10, -4 }, { 138144, 10, -4 }, { 132214, 10, -4 }, { 140683, 10, -4 }, { 142953, 10, -4 }, { 132953, 10, -4 }, { 124483, 10, -4 }, { 122214, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 49272, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 } }, y { { 81, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { -369, 10, -2 }, { 231, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 331, 10, -2 }, { 1944, 10, -3 }, { 3676, 10, -3 }, { 231, 10, -2 }, { 131, 10, -2 }, { 231, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { 381, 10, -2 }, { 281, 10, -2 }, { 431, 10, -2 }, { 381, 10, -2 }, { -169, 10, -2 }, { -219, 10, -2 }, { 131, 10, -2 }, { -19, 10, -2 }, { -219, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { -169, 10, -2 }, { -369, 10, -2 }, { -69, 10, -2 }, { -19, 10, -2 }, { 3285, 10, -3 }, { 3285, 10, -3 }, { 27731, 10, -4 }, { 362, 10, -2 }, { 38469, 10, -4 }, { 1634, 10, -3 }, { 1407, 10, -3 }, { 2254, 10, -3 }, { 3986, 10, -3 }, { 4213, 10, -3 }, { 3366, 10, -3 }, { 1835, 10, -3 }, { 1835, 10, -3 }, { 343, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 412, 10, -2 }, { 493, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { -38, 10, -2 }, { -188, 10, -2 }, { -35, 10, -1 }, { -11531, 10, -4 }, { -138, 10, -2 }, { -22269, 10, -4 }, { -431, 10, -2 }, { -131, 10, -2 }, { -5, 10, -1 }, { -431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 19, 19, 20, 21, 22, 23, 25, 25, 26, 28, 29, 30, 31, 34 }, aid2 { 27, 28, 27, 35, 20, 21, 22, 23, 24, 24, 26, 29, 30, 34, 31, 33, 33, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 702, 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 8 }, { 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 5 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C60 8000000000000001D000001E00100800000C8CC19A043FFE97C81200A80237777C008280293522 A009D8A13E6CD8886EF2C2DDD39475086ED61BC8D9A79CD8038E20000042000200004000008400 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl-[2-[[3-[[4-(5-hydroxy-2-methyl-anilino)pyrimidi n-2-yl]amino]benzoyl]amino]ethyl]carbamic acid" }, { 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 "tert-butyl-[2-[[[3-[[4-(5-hydroxy-2-methylanilino)-2-pyrim idinyl]amino]phenyl]-oxomethyl]amino]ethyl]carbamic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl-[2-[[3-[[4-(5-hydroxy-2-methylanilino)py rimidin-2-yl]amino]benzoyl]amino]ethyl]carbamic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl-[2-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin -2-yl]amino]benzoyl]amino]ethyl]carbamic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl-[2-[[3-[[4-[(2-methyl-5-oxidanyl-phenyl)amino]p yrimidin-2-yl]amino]phenyl]carbonylamino]ethyl]carbamic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl-[2-[[3-[[4-(5-hydroxy-2-methyl-anilino)pyrimidi n-2-yl]amino]benzoyl]amino]ethyl]carbamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H30N6O4/c1-16-8-9-19(32)15-20(16)29-21-10-11-2 7-23(30-21)28-18-7-5-6-17(14-18)22(33)26-12-13-31(24(34)35)25(2,3)4/h5-11,14-1 5,32H,12-13H2,1-4H3,(H,26,33)(H,34,35)(H2,27,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZOBRVHRJQBOIJS-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 { 38, 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 "478.23285346" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H30N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)NCCN(C(= O)O)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)NCCN(C(= O)O)C(C)(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 { 14, 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 "478.23285346" } }, count { heavy-atom 35, 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 } } }