PC-Compounds ::= { { id { id cid 56962305 }, 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 }, element { 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 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 18, 8, 8, 9, 10, 13, 11, 12, 14, 15, 16, 18, 15, 20, 25, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 35, 36, 17, 37, 38, 21, 22, 39, 40, 41, 42, 19, 20, 23, 24, 43, 44, 45, 46, 47, 48, 25, 49, 26, 50, 26, 51 }, order { double, single, double, single, single, single, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 7052, 10, -3 }, { 66535, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 86671, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 } }, y { { -37379, 10, -4 }, { -22654, 10, -4 }, { -37621, 10, -4 }, { 2621, 10, -4 }, { 22621, 10, -4 }, { -22379, 10, -4 }, { -7379, 10, -4 }, { -27621, 10, -4 }, { 7621, 10, -4 }, { 7621, 10, -4 }, { 17621, 10, -4 }, { 17621, 10, -4 }, { -7379, 10, -4 }, { 32621, 10, -4 }, { -12379, 10, -4 }, { -27379, 10, -4 }, { 37621, 10, -4 }, { -27379, 10, -4 }, { -22379, 10, -4 }, { -12379, 10, -4 }, { -37379, 10, -4 }, { -22379, 10, -4 }, { -27726, 10, -4 }, { -7033, 10, -4 }, { -22587, 10, -4 }, { -12171, 10, -4 }, { 8697, 10, -4 }, { 1795, 10, -4 }, { 1795, 10, -4 }, { 8697, 10, -4 }, { 23447, 10, -4 }, { 16544, 10, -4 }, { 16544, 10, -4 }, { 23447, 10, -4 }, { -13205, 10, -4 }, { -6303, 10, -4 }, { 38447, 10, -4 }, { 31544, 10, -4 }, { -30479, 10, -4 }, { 32251, 10, -4 }, { 40721, 10, -4 }, { 4299, 10, -3 }, { -37379, 10, -4 }, { -43579, 10, -4 }, { -37379, 10, -4 }, { -27749, 10, -4 }, { -19279, 10, -4 }, { -1701, 10, -3 }, { -33926, 10, -4 }, { -833, 10, -4 }, { -905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 18, 19, 19, 20, 23, 24, 25 }, aid2 { 15, 18, 15, 20, 19, 20, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 566, 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 6 }, { 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 4 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C40 80000000000000810000001E00040000000C28C1980433C083104000A902277277008200012402 002988011864CA08603A80DD9194218860860088C9C71C88008E00008040000200000001008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-ethylpiperazin-1-yl)methyl]-3-isopropyl-6-nitro-quin azolin-4-one" }, { 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 "2-[(4-ethyl-1-piperazinyl)methyl]-6-nitro-3-propan-2-yl-4- quinazolinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-3-propan-2-ylqui nazolin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-3-propan-2-ylqui nazolin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-3-propan-2-yl-qu inazolin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-ethylpiperazino)methyl]-3-isopropyl-6-nitro-quinazol in-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H25N5O3/c1-4-20-7-9-21(10-8-20)12-17-19-16-6-5 -14(23(25)26)11-15(16)18(24)22(17)13(2)3/h5-6,11,13H,4,7-10,12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DFOKPZDYZJCYCX-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 { 18, 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 "359.19573968" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H25N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C(C)C" }, { 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 { 85, 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 "359.19573968" } }, count { heavy-atom 26, 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 } } }