PC-Compounds ::= { { id { id cid 6603571 }, 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 }, element { cl, n, n, n, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 48, 8, 9, 13, 14, 15, 40, 6, 17, 19, 15, 20, 18, 17, 20, 10, 26, 27, 11, 28, 29, 12, 30, 31, 12, 32, 33, 34, 35, 14, 36, 37, 38, 39, 16, 17, 18, 41, 21, 22, 42, 23, 43, 24, 44, 25, 45, 25, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 100917, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 58869, 10, -4 }, { 32087, 10, -4 }, { 64705, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 6106, 10, -4 }, { 32087, 10, -4 }, { 32087, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 49407, 10, -4 }, { 58869, 10, -4 }, { 61976, 10, -4 }, { 32087, 10, -4 }, { 55298, 10, -4 }, { 71761, 10, -4 }, { 58404, 10, -4 }, { 74868, 10, -4 }, { 68189, 10, -4 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 38192, 10, -4 }, { 34207, 10, -4 }, { 25981, 10, -4 }, { 29966, 10, -4 }, { 46116, 10, -4 }, { 60795, 10, -4 }, { 26717, 10, -4 }, { 49231, 10, -4 }, { 75902, 10, -4 }, { 54264, 10, -4 }, { 80934, 10, -4 }, { 70115, 10, -4 }, { 110917, 10, -4 } }, y { { 48605, 10, -4 }, { 82456, 10, -4 }, { 62456, 10, -4 }, { 34409, 10, -4 }, { 47456, 10, -4 }, { 42456, 10, -4 }, { 32456, 10, -4 }, { 92456, 10, -4 }, { 77456, 10, -4 }, { 97456, 10, -4 }, { 82456, 10, -4 }, { 92456, 10, -4 }, { 77456, 10, -4 }, { 67456, 10, -4 }, { 52456, 10, -4 }, { 47456, 10, -4 }, { 37456, 10, -4 }, { 50504, 10, -4 }, { 24904, 10, -4 }, { 37456, 10, -4 }, { 17461, 10, -4 }, { 22841, 10, -4 }, { 7955, 10, -4 }, { 13336, 10, -4 }, { 5893, 10, -4 }, { 9138, 10, -3 }, { 98282, 10, -4 }, { 72707, 10, -4 }, { 72707, 10, -4 }, { 102206, 10, -4 }, { 102206, 10, -4 }, { 83533, 10, -4 }, { 7663, 10, -3 }, { 98282, 10, -4 }, { 9138, 10, -3 }, { 7638, 10, -3 }, { 83282, 10, -4 }, { 68533, 10, -4 }, { 6163, 10, -3 }, { 65556, 10, -4 }, { 56397, 10, -4 }, { 34356, 10, -4 }, { 18739, 10, -4 }, { 27456, 10, -4 }, { 3341, 10, -4 }, { 12058, 10, -4 }, { 0, 10, 0 }, { 48605, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 7, 15, 16, 16, 19, 19, 21, 22, 23, 24 }, aid2 { 6, 17, 15, 20, 18, 17, 20, 16, 17, 18, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 38, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 5 }, { 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 '00000371E07B80000400000000000000000000000001600000003C58 8000000000005801FC00001C00180000000C08C11B043DF0DFC81000A2023667640092842B3182 A01DD8A02864988868E2C0D9D194A408689802C8C8271000000000000000000000000000000000 000000000000000000'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 "1-phenyl-N-[2-(1-piperidyl)ethyl]pyrazolo[3,4-d]pyrimidin- 4-amine;hydrochloride" }, { 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 "1-phenyl-N-[2-(1-piperidinyl)ethyl]-4-pyrazolo[3,4-d]pyrim idinamine;hydrochloride" }, { 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 "1-phenyl-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]py rimidin-4-amine;hydrochloride" }, { 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 "1-phenyl-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin -4-amine;hydrochloride" }, { 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 "1-phenyl-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin -4-amine;hydrochloride" }, { 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 "(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-(2-piperidinoethyl )amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H22N6.ClH/c1-3-7-15(8-4-1)24-18-16(13-22-24)17 (20-14-21-18)19-9-12-23-10-5-2-6-11-23;/h1,3-4,7-8,13-14H,2,5-6,9-12H2,(H,19,2 0,21);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WSUMOSTUCABSPF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.1672725" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23ClN6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)CCNC2=C3C=NN(C3=NC=N2)C4=CC=CC=C4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)CCNC2=C3C=NN(C3=NC=N2)C4=CC=CC=C4.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 { 589, 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 "358.1672725" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }