PC-Compounds ::= { { id { id cid 59729291 }, 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 }, element { o, o, o, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 14, 15, 16, 10, 11, 14, 12, 13, 15, 20, 21, 43, 19, 28, 22, 28, 31, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 17, 19, 21, 23, 24, 20, 22, 42, 25, 26, 44, 27, 45, 30, 31, 29, 46, 29, 47, 48, 49, 32, 50, 51, 33, 52, 53 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, 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, 49, 50, 51, 52, 53 }, conformers { { x { { 66353, 10, -4 }, { 65422, 10, -4 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 68994, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 72566, 10, -4 }, { 56103, 10, -4 }, { 75673, 10, -4 }, { 59209, 10, -4 }, { 59674, 10, -4 }, { 72101, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 81886, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 84993, 10, -4 }, { 88564, 10, -4 }, { 2866, 10, -3 }, { 94778, 10, -4 }, { 98349, 10, -4 }, { 2, 10, 0 }, { 101456, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 81142, 10, -4 }, { 79498, 10, -4 }, { 59004, 10, -4 }, { 53071, 10, -4 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 80852, 10, -4 }, { 86638, 10, -4 }, { 96704, 10, -4 }, { 10249, 10, -3 }, { 14631, 10, -4 }, { 107523, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { -3461, 10, -4 }, { 49446, 10, -4 }, { 9363, 10, -4 }, { 13487, 10, -4 }, { 32498, 10, -4 }, { -2368, 10, -3 }, { -5633, 10, -4 }, { -20633, 10, -4 }, { -50633, 10, -4 }, { 1555, 10, -3 }, { 2093, 10, -3 }, { 25055, 10, -4 }, { 30436, 10, -4 }, { 3982, 10, -4 }, { 42003, 10, -4 }, { 192, 10, -3 }, { -7585, 10, -4 }, { 44065, 10, -4 }, { -10633, 10, -4 }, { -20633, 10, -4 }, { -15633, 10, -4 }, { -25633, 10, -4 }, { 5357, 10, -3 }, { 36622, 10, -4 }, { -35633, 10, -4 }, { 55633, 10, -4 }, { 38684, 10, -4 }, { -10633, 10, -4 }, { 4819, 10, -3 }, { -40633, 10, -4 }, { -40633, 10, -4 }, { -50633, 10, -4 }, { -55633, 10, -4 }, { 9353, 10, -4 }, { 14676, 10, -4 }, { 23851, 10, -4 }, { 16051, 10, -4 }, { 22135, 10, -4 }, { 29934, 10, -4 }, { 36632, 10, -4 }, { 31309, 10, -4 }, { -15633, 10, -4 }, { -29573, 10, -4 }, { 58185, 10, -4 }, { 30729, 10, -4 }, { 61526, 10, -4 }, { 3407, 10, -3 }, { -7533, 10, -4 }, { 49468, 10, -4 }, { -37533, 10, -4 }, { -37533, 10, -4 }, { -53733, 10, -4 }, { -61833, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 17, 17, 18, 18, 19, 20, 23, 24, 25, 25, 26, 27, 30, 32 }, aid2 { 20, 21, 19, 28, 22, 28, 31, 33, 19, 21, 23, 24, 20, 22, 26, 27, 30, 31, 29, 29, 32, 33 } } } } } }, 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 { 734, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C58 B100000000005801FE00001E00100000000C0CC19E043DD0B7C99000A803B577740082802D3512 A009D9A1B874D88868FAC0DDF1942588688602C8C9E71C89C09E00000000000000000000000000 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-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridyl)-5H-pyrrolo[3, 2-d]pyrimidin-7-yl]ethane-1,2-dione" }, { 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-(4-benzoyl-1-piperazinyl)-2-[4-(3-pyridinyl)-5H-pyrrolo[ 3,2-d]pyrimidin-7-yl]ethane-1,2-dione" }, { 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-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-py rrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione" }, { 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-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3 ,2-d]pyrimidin-7-yl)ethane-1,2-dione" }, { 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-[4-(phenylcarbonyl)piperazin-1-yl]-2-(4-pyridin-3-yl-5H- pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione" }, { 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-(4-benzoylpiperazino)-2-[4-(3-pyridyl)-5H-pyrrolo[3,2-d] pyrimidin-7-yl]ethane-1,2-dione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H20N6O3/c31-22(18-14-26-21-19(27-15-28-20(18)2 1)17-7-4-8-25-13-17)24(33)30-11-9-29(10-12-30)23(32)16-5-2-1-3-6-16/h1-8,13-15 ,26H,9-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PZEBQOOWAUNKHI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 13, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.15968852" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H20N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3N=CN=C4C5=CN =CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3N=CN=C4C5=CN =CC=C5" }, { 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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.15968852" } }, count { heavy-atom 33, 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 } } }