PC-Compounds ::= { { id { id cid 44571449 }, 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 }, element { cl, s, f, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 26, 26, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 31, 21, 23, 37, 17, 19, 30, 33, 11, 12, 15, 13, 14, 16, 25, 26, 56, 24, 27, 25, 27, 13, 40, 41, 14, 42, 43, 44, 45, 46, 47, 17, 48, 49, 50, 51, 52, 18, 20, 53, 20, 21, 54, 22, 24, 55, 24, 25, 28, 29, 57, 31, 58, 32, 59, 31, 32, 60, 34, 61, 62, 35, 36, 37, 63, 38, 64, 39, 39, 65, 66 }, order { single, 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, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 107404, 10, -4 }, { 2, 10, 0 }, { 129118, 10, -4 }, { 54641, 10, -4 }, { 155855, 10, -4 }, { 174126, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 163945, 10, -4 }, { 1569, 10, -2 }, { 17308, 10, -3 }, { 166035, 10, -4 }, { 146719, 10, -4 }, { 183261, 10, -4 }, { 138629, 10, -4 }, { 138629, 10, -4 }, { 123241, 10, -4 }, { 129118, 10, -4 }, { 113241, 10, -4 }, { 107404, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 159485, 10, -4 }, { 167412, 10, -4 }, { 1554, 10, -2 }, { 150715, 10, -4 }, { 17458, 10, -3 }, { 179265, 10, -4 }, { 170495, 10, -4 }, { 162568, 10, -4 }, { 142259, 10, -4 }, { 150186, 10, -4 }, { 185783, 10, -4 }, { 188925, 10, -4 }, { 180739, 10, -4 }, { 143645, 10, -4 }, { 127203, 10, -4 }, { 109331, 10, -4 }, { 94651, 10, -4 }, { 75252, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 1, 10, 0 }, { 21953, 10, -4 }, { -2, 10, 0 }, { 2191, 10, -3 }, { -1, 10, 0 }, { 2319, 10, -3 }, { 31324, 10, -4 }, { 1, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 17312, 10, -4 }, { 33135, 10, -4 }, { 21379, 10, -4 }, { 37202, 10, -4 }, { 19122, 10, -4 }, { 35392, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 3809, 10, -3 }, { 3, 10, 0 }, { 38047, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { 13005, 10, -4 }, { 12172, 10, -4 }, { 39151, 10, -4 }, { 32702, 10, -4 }, { 15363, 10, -4 }, { 21812, 10, -4 }, { 41509, 10, -4 }, { 42342, 10, -4 }, { 14815, 10, -4 }, { 13982, 10, -4 }, { 29728, 10, -4 }, { 37913, 10, -4 }, { 41056, 10, -4 }, { 38644, 10, -4 }, { 43987, 10, -4 }, { 4394, 10, -3 }, { 69, 10, -2 }, { 381, 10, -2 }, { 162, 10, -2 }, { -81, 10, -2 }, { -162, 10, -2 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -138, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { -381, 10, -2 } }, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 9, 9, 10, 10, 17, 18, 19, 21, 22, 23, 23, 26, 26, 28, 29, 30, 30, 34, 34, 35, 36, 37, 38 }, aid2 { 21, 23, 17, 19, 24, 27, 25, 27, 18, 20, 20, 22, 24, 24, 25, 28, 29, 31, 32, 31, 32, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 782, 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 1 }, { 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 '00000371E07BB1004400000000000000000000000001224000003C78 8100000000005801FE00001F06100000000C0EE1DE2E37F7B7C81448AC03A673640083A8A9352F F049D83DBE6FD88E6E73E5FFFB973D2CECD013F8E9A7BCD9A28E00400000020008000080000004 001000000000000000'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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-me thylpiperazin-1-yl)methyl]-2-furyl]thieno[3,2-d]pyrimidin-4-amine" }, { 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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-me thyl-1-piperazinyl)methyl]-2-furanyl]-4-thieno[3,2-d]pyrimidinamine" }, { 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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5 -[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine" }, { 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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-me thylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine" }, { 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-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4 -methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine" }, { 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 "[3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-[6-[5-[(4-methylpi perazino)methyl]-2-furyl]thieno[3,2-d]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/C29H27ClFN5O2S/c1-35-9-11-36(12-10-35)16-22-6-8-2 6(38-22)27-15-24-28(39-27)29(33-18-32-24)34-21-5-7-25(23(30)14-21)37-17-19-3-2 -4-20(31)13-19/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MFBTVPWNHQVGPL-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 { 58, 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 "563.1558022" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H27ClFN5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "564.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CC2=CC=C(O2)C3=CC4=C(S3)C(=NC=N4)NC5=CC(=C(C=C5 )OCC6=CC(=CC=C6)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CC2=CC=C(O2)C3=CC4=C(S3)C(=NC=N4)NC5=CC(=C(C=C5 )OCC6=CC(=CC=C6)F)Cl" }, { 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 { 949, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "563.1558022" } }, count { heavy-atom 39, 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 } } }