PC-Compounds ::= { { id { id cid 69560862 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 24, 25, 26 }, aid2 { 7, 9, 35, 10, 18, 10, 25, 20, 21, 50, 6, 8, 10, 27, 7, 28, 29, 11, 30, 9, 31, 32, 33, 34, 36, 37, 38, 13, 14, 39, 40, 15, 41, 42, 17, 22, 16, 43, 44, 17, 45, 46, 23, 20, 24, 21, 22, 26, 25, 24, 47, 26, 48, 49, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, single, 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, double, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 11, below 30, 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 }, conformers { { x { { 262, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 85918, 10, -4 }, { 462, 10, -2 }, { 412, 10, -2 }, { 312, 10, -2 }, { 412, 10, -2 }, { 312, 10, -2 }, { 562, 10, -2 }, { 262, 10, -2 }, { 121869, 10, -4 }, { 13093, 10, -3 }, { 112929, 10, -4 }, { 13093, 10, -3 }, { 121869, 10, -4 }, { 112929, 10, -4 }, { 712, 10, -2 }, { 95609, 10, -4 }, { 762, 10, -2 }, { 86949, 10, -4 }, { 104269, 10, -4 }, { 104269, 10, -4 }, { 77871, 10, -4 }, { 712, 10, -2 }, { 95609, 10, -4 }, { 493, 10, -2 }, { 40123, 10, -4 }, { 47026, 10, -4 }, { 25, 10, -1 }, { 47026, 10, -4 }, { 40123, 10, -4 }, { 32277, 10, -4 }, { 25374, 10, -4 }, { 2, 10, 0 }, { 20831, 10, -4 }, { 231, 10, -2 }, { 31569, 10, -4 }, { 117823, 10, -4 }, { 125805, 10, -4 }, { 13302, 10, -3 }, { 137038, 10, -4 }, { 137038, 10, -4 }, { 13302, 10, -3 }, { 125805, 10, -4 }, { 117823, 10, -4 }, { 104269, 10, -4 }, { 104269, 10, -4 }, { 76592, 10, -4 }, { 90533, 10, -4 }, { 743, 10, -2 }, { 9024, 10, -3 } }, y { { -7503, 10, -4 }, { 1158, 10, -4 }, { -16163, 10, -4 }, { -5411, 10, -4 }, { -7503, 10, -4 }, { -16163, 10, -4 }, { -16163, 10, -4 }, { 1158, 10, -4 }, { 1158, 10, -4 }, { -7503, 10, -4 }, { -24823, 10, -4 }, { 413, 10, -3 }, { 9268, 10, -4 }, { 9477, 10, -4 }, { 19685, 10, -4 }, { 24823, 10, -4 }, { 19477, 10, -4 }, { 1158, 10, -4 }, { 9477, 10, -4 }, { -7503, 10, -4 }, { 4477, 10, -4 }, { 4477, 10, -4 }, { 24477, 10, -4 }, { 8528, 10, -4 }, { -16163, 10, -4 }, { 19477, 10, -4 }, { -2133, 10, -4 }, { -22269, 10, -4 }, { -18284, 10, -4 }, { -16163, 10, -4 }, { 3278, 10, -4 }, { 7263, 10, -4 }, { 7263, 10, -4 }, { 3278, 10, -4 }, { -7503, 10, -4 }, { -21723, 10, -4 }, { -30193, 10, -4 }, { -27923, 10, -4 }, { -568, 10, -4 }, { -66, 10, -3 }, { 3432, 10, -4 }, { 10329, 10, -4 }, { 18624, 10, -4 }, { 25522, 10, -4 }, { 29613, 10, -4 }, { 29521, 10, -4 }, { -1723, 10, -4 }, { 30677, 10, -4 }, { 14594, 10, -4 }, { -9551, 10, -4 }, { -21532, 10, -4 }, { 22577, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 7, 14, 14, 17, 18, 18, 19, 19, 20, 21, 23 }, aid2 { 10, 18, 10, 25, 20, 21, 10, 11, 17, 22, 23, 20, 24, 22, 26, 25, 24, 26 } } } } } }, 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 { 483, 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 3 }, { 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 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 '00000371E07B80000000000000000000000000000001600000003C78 81000000000058C1FC00001C00100000000D28C11F043FD0B6C99000A0033667640082802D3112 A009D9A03874988868E2C0D9D1942408689002C8C8271080C00EC0000200001000008000040000 200000000000000000'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 "2-(2-methyl-4-piperidyl)-6-tetralin-6-yl-5H-pyrrolo[3,2-d] pyrimidine" }, { 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 "2-(2-methyl-4-piperidinyl)-6-(5,6,7,8-tetrahydronaphthalen -2-yl)-5H-pyrrolo[3,2-d]pyrimidine" }, { 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 "2-(2-methylpiperidin-4-yl)-6-(5,6,7,8-tetrahydronaphthalen -2-yl)-5H-pyrrolo[3,2-d]pyrimidine" }, { 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 "2-(2-methylpiperidin-4-yl)-6-(5,6,7,8-tetrahydronaphthalen -2-yl)-5H-pyrrolo[3,2-d]pyrimidine" }, { 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 "2-(2-methylpiperidin-4-yl)-6-(5,6,7,8-tetrahydronaphthalen -2-yl)-5H-pyrrolo[3,2-d]pyrimidine" }, { 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 "2-(2-methyl-4-piperidyl)-6-tetralin-6-yl-5H-pyrrolo[3,2-d] pyrimidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H26N4/c1-14-10-18(8-9-23-14)22-24-13-21-20(26- 22)12-19(25-21)17-7-6-15-4-2-3-5-16(15)11-17/h6-7,11-14,18,23,25H,2-5,8-10H2,1 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NAMKBNSBCUAYEE-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.21574685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CCN1)C2=NC=C3C(=N2)C=C(N3)C4=CC5=C(CCCC5)C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CCN1)C2=NC=C3C(=N2)C=C(N3)C4=CC5=C(CCCC5)C=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 { 536, 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 "346.21574685" } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }