PC-Compounds ::= { { id { id cid 69154767 }, 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 }, element { o, n, n, 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, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 14, 15, 9, 10, 11, 6, 16, 18, 12, 16, 12, 20, 19, 13, 42, 43, 28, 54, 55, 12, 13, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 37, 38, 39, 17, 19, 20, 21, 22, 40, 23, 41, 44, 45, 46, 47, 48, 49, 24, 25, 26, 50, 27, 51, 28, 52, 28, 53 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 12, bottom 13, below 29, 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, 55 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 8726, 10, -3 }, { 3732, 10, -3 }, { 9385, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 8453, 10, -3 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 94315, 10, -4 }, { 77852, 10, -4 }, { 8453, 10, -3 }, { 94315, 10, -4 }, { 77852, 10, -4 }, { 97422, 10, -4 }, { 80958, 10, -4 }, { 90744, 10, -4 }, { 40611, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 78464, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 31951, 10, -4 }, { 93037, 10, -4 }, { 100382, 10, -4 }, { 95594, 10, -4 }, { 73237, 10, -4 }, { 73711, 10, -4 }, { 82467, 10, -4 }, { 98456, 10, -4 }, { 71785, 10, -4 }, { 103489, 10, -4 }, { 76818, 10, -4 }, { 99917, 10, -4 }, { 8971, 10, -3 } }, y { { -4741, 10, -4 }, { -14741, 10, -4 }, { -17789, 10, -4 }, { -19741, 10, -4 }, { -4741, 10, -4 }, { -9741, 10, -4 }, { -34741, 10, -4 }, { 36327, 10, -4 }, { -19741, 10, -4 }, { -19741, 10, -4 }, { -4741, 10, -4 }, { -14741, 10, -4 }, { -29741, 10, -4 }, { -14741, 10, -4 }, { 259, 10, -4 }, { -14741, 10, -4 }, { -4741, 10, -4 }, { -27294, 10, -4 }, { -1694, 10, -4 }, { 259, 10, -4 }, { -29356, 10, -4 }, { -34737, 10, -4 }, { 7811, 10, -4 }, { 9873, 10, -4 }, { 15254, 10, -4 }, { 19378, 10, -4 }, { 24759, 10, -4 }, { 26822, 10, -4 }, { -22841, 10, -4 }, { -24491, 10, -4 }, { -24491, 10, -4 }, { -5818, 10, -4 }, { 1085, 10, -4 }, { -35568, 10, -4 }, { -28665, 10, -4 }, { -13665, 10, -4 }, { -20568, 10, -4 }, { 5008, 10, -4 }, { 5008, 10, -4 }, { -26015, 10, -4 }, { 6459, 10, -4 }, { -40941, 10, -4 }, { -31641, 10, -4 }, { -35423, 10, -4 }, { -30635, 10, -4 }, { -23289, 10, -4 }, { -30596, 10, -4 }, { -39352, 10, -4 }, { -38878, 10, -4 }, { 5259, 10, -4 }, { 13976, 10, -4 }, { 20657, 10, -4 }, { 29374, 10, -4 }, { 37605, 10, -4 }, { 40941, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 9, 16, 17, 17, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 16, 12, 16, 12, 20, 19, 13, 17, 19, 20, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 493, 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 7 }, { 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07BA0000000000000000000000000000001600000003C58 8000000000005801FC00001E00180000000C28E19F063FF0DF481400A2033667640092842B3182 A01DD8A03864988A68A2C0D9D197A408689802D8C8271080C00E08000000000000001000000000 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 "4-[6-(2-amino-1-morpholino-ethyl)-1-isopropyl-pyrazolo[3,4 -d]pyrimidin-3-yl]aniline" }, { 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 "4-[6-[2-amino-1-(4-morpholinyl)ethyl]-1-propan-2-yl-3-pyra zolo[3,4-d]pyrimidinyl]aniline" }, { 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 "4-[6-(2-amino-1-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo [3,4-d]pyrimidin-3-yl]aniline" }, { 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 "4-[6-(2-amino-1-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo [3,4-d]pyrimidin-3-yl]aniline" }, { 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 "4-[6-(2-azanyl-1-morpholin-4-yl-ethyl)-1-propan-2-yl-pyraz olo[3,4-d]pyrimidin-3-yl]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 "[4-[6-(2-amino-1-morpholino-ethyl)-1-isopropyl-pyrazolo[3, 4-d]pyrimidin-3-yl]phenyl]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/C20H27N7O/c1-13(2)27-20-16(18(25-27)14-3-5-15(22) 6-4-14)12-23-19(24-20)17(11-21)26-7-9-28-10-8-26/h3-6,12-13,17H,7-11,21-22H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SSUZZUHBIBYYDZ-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 { 5, 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 "381.22770851" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.5" }, { 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)N1C2=NC(=NC=C2C(=N1)C3=CC=C(C=C3)N)C(CN)N4CCOCC4" }, { 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)N1C2=NC(=NC=C2C(=N1)C3=CC=C(C=C3)N)C(CN)N4CCOCC4" }, { 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 { 108, 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 "381.22770851" } }, count { heavy-atom 28, 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 } } }