PC-Compounds ::= { { id { id cid 16038120 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42 }, aid2 { 39, 4, 5, 31, 32, 26, 30, 13, 18, 19, 16, 17, 22, 20, 21, 23, 28, 29, 66, 29, 36, 29, 40, 33, 36, 77, 14, 15, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 20, 52, 53, 21, 54, 55, 56, 57, 58, 59, 24, 25, 60, 61, 62, 26, 63, 27, 64, 28, 28, 65, 67, 68, 69, 34, 35, 70, 33, 37, 38, 71, 72, 73, 74, 75, 76, 39, 41, 78, 42, 79, 40, 81, 42, 80, 82 }, order { single, double, double, single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 92573, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 86182, 10, -4 }, { 83913, 10, -4 }, { 92382, 10, -4 }, { 80622, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 } }, y { { 6, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -3, 10, 0 }, { -0, 10, 0 }, { -5, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { -2, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { 1, 10, 0 }, { -6, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 6, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { -231, 10, -2 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -6077, 10, -4 }, { 826, 10, -4 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { -36077, 10, -4 }, { -29174, 10, -4 }, { -43923, 10, -4 }, { -50826, 10, -4 }, { -50826, 10, -4 }, { -43923, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 119, 10, -2 }, { 119, 10, -2 }, { 281, 10, -2 }, { 431, 10, -2 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 231, 10, -2 }, { 9631, 10, -4 }, { 119, 10, -2 }, { 20369, 10, -4 }, { 20369, 10, -4 }, { 119, 10, -2 }, { 9631, 10, -4 }, { 338, 10, -2 }, { 419, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 22, 22, 24, 25, 26, 27, 32, 32, 33, 36, 37, 38, 39, 41 }, aid2 { 29, 36, 29, 40, 24, 25, 26, 27, 28, 28, 33, 37, 38, 39, 41, 42, 40, 42 } } } } } }, 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 { 94, 10, 1 } }, { 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 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 9 }, { 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 '00000371F07BB0004400000000000000000000000000000000003C78 B102000000000001D000001E0610000000082EC5D226BFF797C8140AA00036676470C28829312B B009D83C2F6C988E6EE2E4F9DBD534286ED01BF8E8279050030000008002000011000001000400 002200000000000000'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 "5-chloro-N4-(2-isopropylsulfonylphenyl)-N2-[2-methoxy-4-[4 -(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]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 "5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-pip eridinyl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)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 "5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-y l)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)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 "5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piper idin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)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 "5-chloranyl-N2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)pip eridin-1-yl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)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 "[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]-[2 -methoxy-4-[4-(4-methylpiperazino)piperidino]phenyl]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/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)3 3-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38- 17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QQWUGDVOUVUTOY-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 { 57, 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 "613.2601870" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H40ClN7O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "614.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4 CCC(CC4)N5CCN(CC5)C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4 CCC(CC4)N5CCN(CC5)C)OC" }, { 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 { 111, 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 "613.2601870" } }, count { heavy-atom 42, 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 } } }