PC-Compounds ::= { { id { id cid 68142546 }, 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, o, o, 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, h, h }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 19, 24, 27, 25, 28, 10, 10, 11, 12, 15, 13, 14, 16, 16, 22, 20, 22, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 17, 37, 38, 18, 19, 39, 40, 20, 21, 41, 42, 23, 24, 43, 26, 25, 44, 25, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, 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 { { 80206, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 88692, 10, -4 }, { 71373, 10, -4 }, { 63233, 10, -4 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 8009, 10, -3 }, { 71951, 10, -4 }, { 54632, 10, -4 }, { 72067, 10, -4 }, { 54747, 10, -4 }, { 63118, 10, -4 }, { 6358, 10, -3 }, { 7172, 10, -3 }, { 54641, 10, -4 }, { 71604, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 57025, 10, -4 }, { 6093, 10, -3 }, { 77813, 10, -4 }, { 73908, 10, -4 }, { 65511, 10, -4 }, { 69416, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 84403, 10, -4 }, { 86639, 10, -4 }, { 78161, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -37722, 10, -4 }, { 22821, 10, -4 }, { 42821, 10, -4 }, { -52821, 10, -4 }, { -52621, 10, -4 }, { -7524, 10, -4 }, { 12475, 10, -4 }, { 27613, 10, -4 }, { 43168, 10, -4 }, { -47721, 10, -4 }, { -2624, 10, -4 }, { -2424, 10, -4 }, { 7375, 10, -4 }, { 7576, 10, -4 }, { -17523, 10, -4 }, { 22474, 10, -4 }, { -22623, 10, -4 }, { 27821, 10, -4 }, { -32622, 10, -4 }, { 37821, 10, -4 }, { 22821, 10, -4 }, { 38029, 10, -4 }, { 42821, 10, -4 }, { 27821, 10, -4 }, { 37821, 10, -4 }, { 43062, 10, -4 }, { 27821, 10, -4 }, { 52821, 10, -4 }, { -8474, 10, -4 }, { -1618, 10, -4 }, { -1277, 10, -4 }, { -8225, 10, -4 }, { 6228, 10, -4 }, { 13176, 10, -4 }, { 13426, 10, -4 }, { 657, 10, -3 }, { -16376, 10, -4 }, { -23324, 10, -4 }, { -2377, 10, -3 }, { -16822, 10, -4 }, { -31475, 10, -4 }, { -38423, 10, -4 }, { 16621, 10, -4 }, { 49021, 10, -4 }, { 37705, 10, -4 }, { 46183, 10, -4 }, { 4842, 10, -3 }, { 3319, 10, -3 }, { 30921, 10, -4 }, { 22452, 10, -4 }, { 52821, 10, -4 }, { 59021, 10, -4 }, { 52821, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 16, 18, 18, 20, 21, 23, 24 }, aid2 { 16, 22, 20, 22, 18, 20, 21, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 499, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB8000000000000000000000000000000000000003C58 80000000000000B1F000001E00040000000C0CE19F0633F6F7085400A103266265008288292122 A00198203EEC988D6EA2C4F8DB94342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazin-1-y l]propyl nitrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nitric acid 3-[4-(6,7-dimethoxy-2-methyl-4-quinazolinyl)-1-piperazinyl]propyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(6,7-dimethoxy-2-methylquinazolin-4-yl)piperazin-1-yl ]propyl nitrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(6,7-dimethoxy-2-methylquinazolin-4-yl)piperazin-1-yl ]propyl nitrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazin-1-y l]propyl nitrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nitric acid 3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazino]propyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H25N5O5/c1-13-19-15-12-17(27-3)16(26-2)11-14(1 5)18(20-13)22-8-6-21(7-9-22)5-4-10-28-23(24)25/h11-12H,4-10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QAGIPJOMDZFQQX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "391.18556891" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H25N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)CCCO[N+](=O)[O-])OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)CCCO[N+](=O)[O-])OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 106, 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 "391.18556891" } }, count { heavy-atom 28, 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 } } }