PC-Compounds ::= { { id { id cid 60210740 }, 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 }, element { cl, s, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 31, 33, 33, 34 }, aid2 { 29, 21, 26, 19, 51, 32, 63, 64, 13, 14, 17, 15, 16, 18, 18, 23, 21, 24, 25, 21, 22, 49, 22, 23, 32, 61, 62, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 19, 43, 44, 20, 45, 46, 22, 47, 48, 28, 27, 29, 26, 50, 32, 30, 31, 52, 53, 54, 33, 34, 55, 56, 57, 58, 34, 59, 60 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 2, top 9, bottom 10, below 48, parity any, type tetrahedral } }, 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 }, conformers { { x { { 73385, 10, -4 }, { 100496, 10, -4 }, { 30739, 10, -4 }, { 1212, 10, -2 }, { 5369, 10, -4 }, { 48059, 10, -4 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 92406, 10, -4 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 12301, 10, -3 }, { 5672, 10, -3 }, { 48059, 10, -4 }, { 6538, 10, -3 }, { 5672, 10, -3 }, { 39399, 10, -4 }, { 7404, 10, -3 }, { 39399, 10, -4 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 84974, 10, -4 }, { 102187, 10, -4 }, { 107187, 10, -4 }, { 87053, 10, -4 }, { 100021, 10, -4 }, { 75464, 10, -4 }, { 79622, 10, -4 }, { 96564, 10, -4 }, { 117132, 10, -4 }, { 68032, 10, -4 }, { 70111, 10, -4 }, { 52734, 10, -4 }, { 60705, 10, -4 }, { 45939, 10, -4 }, { 41953, 10, -4 }, { 675, 10, -2 }, { 71486, 10, -4 }, { 60705, 10, -4 }, { 52734, 10, -4 }, { 37278, 10, -4 }, { 33293, 10, -4 }, { 4152, 10, -3 }, { 45505, 10, -4 }, { 68671, 10, -4 }, { 91685, 10, -4 }, { 77331, 10, -4 }, { 104709, 10, -4 }, { 30739, 10, -4 }, { 96921, 10, -4 }, { 10539, 10, -3 }, { 103121, 10, -4 }, { 80911, 10, -4 }, { 9848, 10, -3 }, { 102461, 10, -4 }, { 94648, 10, -4 }, { 62136, 10, -4 }, { 65504, 10, -4 }, { 129176, 10, -4 }, { 120489, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 } }, y { { 74965, 10, -4 }, { 67133, 10, -4 }, { 62, 10, -2 }, { 64383, 10, -4 }, { 52687, 10, -4 }, { 262, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 81145, 10, -4 }, { 662, 10, -2 }, { 512, 10, -2 }, { 81609, 10, -4 }, { 212, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 112, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 87836, 10, -4 }, { 83224, 10, -4 }, { 74564, 10, -4 }, { 97618, 10, -4 }, { 362, 10, -2 }, { 84746, 10, -4 }, { 104309, 10, -4 }, { 100708, 10, -4 }, { 73519, 10, -4 }, { 91438, 10, -4 }, { 101219, 10, -4 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 20374, 10, -4 }, { 27277, 10, -4 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 5374, 10, -4 }, { 12277, 10, -4 }, { 543, 10, -2 }, { 65008, 10, -4 }, { 693, 10, -2 }, { 88888, 10, -4 }, { 0, 10, 0 }, { 30831, 10, -4 }, { 331, 10, -2 }, { 41569, 10, -4 }, { 110374, 10, -4 }, { 94812, 10, -4 }, { 102624, 10, -4 }, { 106605, 10, -4 }, { 89522, 10, -4 }, { 105368, 10, -4 }, { 80961, 10, -4 }, { 87273, 10, -4 }, { 55787, 10, -4 }, { 55787, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 11, 18, 20, 21, 24, 24, 27, 29, 30, 33 }, aid2 { 18, 23, 22, 23, 20, 22, 10, 27, 29, 30, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 708, 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 10 }, { 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 4 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0004400000000000000000000000001000000003C58 8000000000000001C000001E06100800000C0AE1DB26B3F097C81208A802277674008280296107 B00998A03866D88A7822C1DBD1D42408689002D8C8E71080000E00000020000200100000004000 040020000000000000'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 "3-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)pipe razin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-2H-thiazole-5-carboxamide;hydrate" }, { 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 "3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-pi perazinyl]-2-methyl-4-pyrimidinyl]amino]-2H-thiazole-5-carboxamide;hydrate" }, { 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 "3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piper azin-1-yl]-2-methylpyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide; hydrate" }, { 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 "3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piper azin-1-yl]-2-methylpyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide;hydrate" }, { 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 "3-(2-chloranyl-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)p iperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide;hy drate" }, { 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 "3-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)pipe razino]-2-methyl-pyrimidin-4-yl]amino]-4-thiazoline-5-carboxamide;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H28ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)30-13-1 7(21(24)32)33-22(30)27-18-12-19(26-15(2)25-18)29-8-6-28(7-9-29)10-11-31;/h3-5, 12-13,22,31H,6-11H2,1-2H3,(H2,24,32)(H,25,26,27);1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KBCJOSIKZAOPSA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.1819367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H30ClN7O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.0" }, { 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(=CC=C1)Cl)N2C=C(SC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO) C(=O)N.O" }, { 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(=CC=C1)Cl)N2C=C(SC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO) C(=O)N.O" }, { 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 { 137, 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 "507.1819367" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }