PC-Compounds ::= { { id { id cid 49795596 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 8, 13, 25, 11, 12, 31, 10, 14, 32, 9, 12, 10, 12, 16, 25, 43, 9, 10, 15, 18, 19, 27, 15, 17, 16, 28, 29, 30, 33, 34, 20, 21, 35, 36, 37, 38, 39, 40, 22, 41, 23, 42, 24, 44, 24, 45, 46, 26, 47, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 64103, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 79939, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3403, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 66029, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4042, 10, -3 }, { 4269, 10, -3 }, { 3422, 10, -3 }, { 81839, 10, -4 }, { 81839, 10, -4 }, { 23291, 10, -4 }, { 98039, 10, -4 }, { 98039, 10, -4 }, { 106139, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 6953, 10, -4 }, { -4, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { -1, 10, 0 }, { 23047, 10, -4 }, { -2, 10, 0 }, { 15, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 2366, 10, -3 }, { 634, 10, -3 }, { 2366, 10, -3 }, { 634, 10, -3 }, { 15, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { 319, 10, -2 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 2894, 10, -3 }, { 219, 10, -2 }, { -81, 10, -2 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 2903, 10, -3 }, { 97, 10, -3 }, { -219, 10, -2 }, { 2903, 10, -3 }, { 97, 10, -3 }, { 15, 10, -1 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 8, 8, 9, 13, 17, 17, 20, 21, 22, 23 }, aid2 { 8, 13, 9, 12, 10, 12, 9, 10, 15, 15, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 457, 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 6 }, { 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 3 }, { 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 '00000371E07BA0004000000000000000000000000001200000003C40 0000000000005801FC00001E04100000000C28C1DE0433F1B6C81008AC032772740083A0A9210A B04998BC386498886822E0D9D194240C689602E8C8271080C00E00000000000000000000000000 000000000000000000'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 "N-[2-[[2-(isopropylamino)-6-phenyl-thieno[3,2-d]pyrimidin- 4-yl]amino]ethyl]acetamide" }, { 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 "N-[2-[[6-phenyl-2-(propan-2-ylamino)-4-thieno[3,2-d]pyrimi dinyl]amino]ethyl]acetamide" }, { 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 "N-[2-[[6-phenyl-2-(propan-2-ylamino)thieno[3,2-d]py rimidin-4-yl]amino]ethyl]acetamide" }, { 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 "N-[2-[[6-phenyl-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin -4-yl]amino]ethyl]acetamide" }, { 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 "N-[2-[[6-phenyl-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin -4-yl]amino]ethyl]ethanamide" }, { 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 "N-[2-[[2-(isopropylamino)-6-phenyl-thieno[3,2-d]pyrimidin- 4-yl]amino]ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H23N5OS/c1-12(2)22-19-23-15-11-16(14-7-5-4-6-8 -14)26-17(15)18(24-19)21-10-9-20-13(3)25/h4-8,11-12H,9-10H2,1-3H3,(H,20,25)(H2 ,21,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JOAFWSCMGMQCQW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "369.16233155" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC1=NC2=C(C(=N1)NCCNC(=O)C)SC(=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC1=NC2=C(C(=N1)NCCNC(=O)C)SC(=C2)C3=CC=CC=C3" }, { 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 { 107, 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 "369.16233155" } }, count { heavy-atom 26, 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 } } }