PC-Compounds ::= { { id { id cid 3062316 }, 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 { cl, s, 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, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 29, 23, 24, 18, 47, 28, 12, 13, 16, 14, 15, 17, 17, 21, 20, 21, 20, 23, 48, 23, 26, 25, 28, 53, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 46, 22, 49, 50, 51, 26, 28, 27, 29, 52, 30, 31, 32, 33, 54, 55, 56, 57, 33, 58, 59 }, order { single, single, single, single, single, double, single, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 { { 54791, 10, -4 }, { 3618, 10, -3 }, { 54071, 10, -4 }, { 48913, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 34901, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 62731, 10, -4 }, { 2809, 10, -3 }, { 3309, 10, -3 }, { 40778, 10, -4 }, { 2309, 10, -3 }, { 36711, 10, -4 }, { 38968, 10, -4 }, { 50724, 10, -4 }, { 42589, 10, -4 }, { 26766, 10, -4 }, { 56602, 10, -4 }, { 52534, 10, -4 }, { 3463, 10, -3 }, { 30645, 10, -4 }, { 60177, 10, -4 }, { 56192, 10, -4 }, { 30645, 10, -4 }, { 3463, 10, -3 }, { 56192, 10, -4 }, { 60177, 10, -4 }, { 4329, 10, -3 }, { 39305, 10, -4 }, { 56192, 10, -4 }, { 60177, 10, -4 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 22721, 10, -4 }, { 59631, 10, -4 }, { 681, 10, -2 }, { 65831, 10, -4 }, { 19446, 10, -4 }, { 28735, 10, -4 }, { 40067, 10, -4 }, { 26118, 10, -4 }, { 206, 10, -2 }, { 27414, 10, -4 }, { 62768, 10, -4 }, { 56178, 10, -4 } }, y { { -45609, 10, -4 }, { -20963, 10, -4 }, { 69915, 10, -4 }, { -37518, 10, -4 }, { 44915, 10, -4 }, { 24915, 10, -4 }, { 9915, 10, -4 }, { -5085, 10, -4 }, { -5085, 10, -4 }, { -20963, 10, -4 }, { -47699, 10, -4 }, { 39915, 10, -4 }, { 39915, 10, -4 }, { 29915, 10, -4 }, { 29915, 10, -4 }, { 54915, 10, -4 }, { 14915, 10, -4 }, { 59915, 10, -4 }, { 9915, 10, -4 }, { -85, 10, -4 }, { -85, 10, -4 }, { -5085, 10, -4 }, { -15085, 10, -4 }, { -30473, 10, -4 }, { -55789, 10, -4 }, { -30473, 10, -4 }, { -64925, 10, -4 }, { -38564, 10, -4 }, { -54744, 10, -4 }, { -73015, 10, -4 }, { -6597, 10, -3 }, { -62834, 10, -4 }, { -7197, 10, -3 }, { 45741, 10, -4 }, { 38838, 10, -4 }, { 38838, 10, -4 }, { 45741, 10, -4 }, { 30992, 10, -4 }, { 24089, 10, -4 }, { 24089, 10, -4 }, { 30992, 10, -4 }, { 60741, 10, -4 }, { 53838, 10, -4 }, { 54089, 10, -4 }, { 60992, 10, -4 }, { 13015, 10, -4 }, { 73015, 10, -4 }, { -1985, 10, -4 }, { -10454, 10, -4 }, { -8185, 10, -4 }, { 284, 10, -4 }, { -35489, 10, -4 }, { -48347, 10, -4 }, { -78679, 10, -4 }, { -59804, 10, -4 }, { -66618, 10, -4 }, { -72136, 10, -4 }, { -62186, 10, -4 }, { -76986, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 8, 10, 10, 17, 19, 24, 25, 25, 27, 29, 30, 32 }, aid2 { 23, 24, 17, 21, 20, 21, 23, 26, 19, 20, 26, 27, 29, 30, 32, 33, 33 } } } } } }, 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 { 642, 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 9 }, { 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 3 }, { 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 7 }, { 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 '00000371E07BB0004400000000000000000000000001600000003C58 8000000000000001F000001E06100800000C0AE1DB263FF197C81208AC023777740082F0A9750F B949D82D3866D88A782AC1DBD1D42488689402D8C8E71080000E00000020000200100000004000 040020000000000000'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-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)pipe razin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide" }, { 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-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-pi perazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide" }, { 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-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethy l)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide" }, { 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-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piper azin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide" }, { 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-(2-chloranyl-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)p iperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide" }, { 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 "N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)pipe razino]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17 -13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13 ,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZBNZXTGUTAYRHI-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 { 36, 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 "487.1557220" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H26ClN7O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "488.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN( CC4)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN( CC4)CCO" }, { 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 { 135, 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 "487.1557220" } }, count { heavy-atom 33, 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 } } }