PC-Compounds ::= { { id { id cid 25185400 }, 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 }, element { cl, s, 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, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 10, 16, 20, 4, 8, 9, 14, 12, 15, 35, 9, 16, 12, 16, 10, 31, 32, 11, 13, 33, 12, 14, 17, 18, 34, 19, 36, 37, 21, 38, 22, 39, 25, 26, 23, 40, 41, 24, 42, 24, 43, 29, 44, 45, 46, 27, 47, 28, 48, 30, 49, 30, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 13, below 33, 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 }, conformers { { x { { 83673, 10, -4 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6721, 10, -3 }, { 54641, 10, -4 }, { 76995, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80102, 10, -4 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89887, 10, -4 }, { 73423, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 92993, 10, -4 }, { 7653, 10, -3 }, { 2, 10, 0 }, { 86315, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 61072, 10, -4 }, { 67004, 10, -4 }, { 75069, 10, -4 }, { 66029, 10, -4 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 94027, 10, -4 }, { 67356, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 9906, 10, -3 }, { 72389, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 88241, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 3732, 10, -3 } }, y { { -15607, 10, -4 }, { -13435, 10, -4 }, { -11482, 10, -4 }, { -3435, 10, -4 }, { 16565, 10, -4 }, { -13435, 10, -4 }, { 1565, 10, -4 }, { -20987, 10, -4 }, { -8435, 10, -4 }, { -2305, 10, -3 }, { 1565, 10, -4 }, { 6565, 10, -4 }, { -32555, 10, -4 }, { 4612, 10, -4 }, { 21565, 10, -4 }, { -8435, 10, -4 }, { -34617, 10, -4 }, { -39998, 10, -4 }, { 31565, 10, -4 }, { -23435, 10, -4 }, { -44122, 10, -4 }, { -49503, 10, -4 }, { -28435, 10, -4 }, { -51565, 10, -4 }, { 36565, 10, -4 }, { 36565, 10, -4 }, { 46565, 10, -4 }, { 46565, 10, -4 }, { -38435, 10, -4 }, { 51565, 10, -4 }, { -21861, 10, -4 }, { -27184, 10, -4 }, { -17156, 10, -4 }, { 10506, 10, -4 }, { 19665, 10, -4 }, { 22642, 10, -4 }, { 15739, 10, -4 }, { -30002, 10, -4 }, { -38719, 10, -4 }, { -29261, 10, -4 }, { -22358, 10, -4 }, { -45401, 10, -4 }, { -54118, 10, -4 }, { -22609, 10, -4 }, { -29512, 10, -4 }, { -57458, 10, -4 }, { 33465, 10, -4 }, { 33465, 10, -4 }, { 49665, 10, -4 }, { 49665, 10, -4 }, { -38435, 10, -4 }, { -44635, 10, -4 }, { -38435, 10, -4 }, { 57765, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 6, 6, 7, 7, 9, 10, 11, 11, 13, 13, 17, 18, 19, 19, 21, 22, 25, 26, 27, 28 }, aid2 { 4, 9, 14, 9, 16, 12, 16, 11, 1, 12, 14, 17, 18, 21, 22, 25, 26, 24, 24, 27, 28, 30, 30 } } } } } }, 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 { 5, 10, 2 } }, { 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 5 }, { 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 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 "2021.05.07" }, value binary '00000371E07B80004400000000000000000000000001600000003C60 8000000000005801FC00001C06180000000C03C55B44BFB0DEC81008A2023267640092D42B6180 B01DD8A02846988828A2E1D951C4A408688802C888271080800E00000000000000000000000000 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-benzyl-1-(2-chloro-2-phenyl-ethyl)-6-propylsulfanyl-pyra zolo[3,4-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 "2021.05.07" }, value sval "1-(2-chloro-2-phenylethyl)-N-(phenylmethyl)-6-(propylthio) -4-pyrazolo[3,4-d]pyrimidinamine" }, { 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-benzyl-1-(2-chloro-2-phenylethyl)-6-propylsulfany lpyrazolo[3,4-d]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-benzyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazo lo[3,4-d]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-chloranyl-2-phenyl-ethyl)-N-(phenylmethyl)-6-propylsu lfanyl-pyrazolo[3,4-d]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "benzyl-[1-(2-chloro-2-phenyl-ethyl)-6-(propylthio)pyrazolo [3,4-d]pyrimidin-4-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/C23H24ClN5S/c1-2-13-30-23-27-21(25-14-17-9-5-3-6- 10-17)19-15-26-29(22(19)28-23)16-20(24)18-11-7-4-8-12-18/h3-12,15,20H,2,13-14, 16H2,1H3,(H,25,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PGYXMFATLWTNBT-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 { 58, 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 "437.1440947" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24ClN5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Cl)NCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Cl)NCC4=CC=CC=C4" }, { 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 { 809, 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 "437.1440947" } }, count { heavy-atom 30, 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 1, tautomers -1 } } }