PC-Compounds ::= { { id { id cid 59593132 }, 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 }, element { cl, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 18, 13, 15, 10, 11, 8, 9, 12, 12, 18, 14, 18, 21, 37, 38, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 13, 14, 16, 16, 17, 32, 19, 20, 21, 33, 22, 34, 23, 23, 35, 36 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 57369, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 97479, 10, -4 }, { 97479, 10, -4 }, { 88179, 10, -4 } }, y { { 25, 10, -1 }, { 6953, 10, -4 }, { -25, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { -2321, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 23047, 10, -4 }, { 15, 10, -1 }, { 2, 10, 0 }, { 634, 10, -3 }, { 2366, 10, -3 }, { 634, 10, -3 }, { 2366, 10, -3 }, { 15, 10, -1 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { 2894, 10, -3 }, { 97, 10, -3 }, { 2903, 10, -3 }, { 2903, 10, -3 }, { 15, 10, -1 }, { -2321, 10, -4 }, { -769, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 12, 13, 14, 15, 17, 17, 19, 20, 21, 22 }, aid2 { 13, 15, 12, 18, 14, 18, 13, 14, 16, 16, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 412, 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 1 }, { 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 2 }, { 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 '00000371C07BA0004400000000000000000000000001200000003C58 8000000000005801FC00001E06100000000C08E1DE0631F1B7481408A4032662640083A0A9210A B049983C3864988A2822E0D9D187240C689002F8C8271080C00E00000040000000000000008000 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 "3-(2-chloro-4-morpholino-thieno[3,2-d]pyrimidin-6-yl)anili ne" }, { 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-4-(4-morpholinyl)-6-thieno[3,2-d]pyrimidinyl]a niline" }, { 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-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)an iline" }, { 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-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)an iline" }, { 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-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-y l)aniline" }, { 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-4-morpholino-thieno[3,2-d]pyrimidin-6-yl)phen yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H15ClN4OS/c17-16-19-12-9-13(10-2-1-3-11(18)8-1 0)23-14(12)15(20-16)21-4-6-22-7-5-21/h1-3,8-9H,4-7,18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UQBGEYGSQZVCPB-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 { 33, 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 "346.0655100" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H15ClN4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C2=NC(=NC3=C2SC(=C3)C4=CC(=CC=C4)N)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C2=NC(=NC3=C2SC(=C3)C4=CC(=CC=C4)N)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 925, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.0655100" } }, count { heavy-atom 23, 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 } } }