PC-Compounds ::= { { id { id cid 56962303 }, 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 { 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, 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 }, 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, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 8, 8, 9, 10, 13, 11, 12, 14, 15, 17, 20, 15, 19, 21, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 18, 19, 21, 22, 23, 24, 25, 26, 45, 27, 46, 28, 47, 26, 48, 49, 29, 50, 29, 51, 52 }, 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, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 20574, 10, -4 }, { 37894, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29176, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 75741, 10, -4 }, { 7801, 10, -3 }, { 69541, 10, -4 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 } }, y { { -34777, 10, -4 }, { -40223, 10, -4 }, { -40023, 10, -4 }, { 5223, 10, -4 }, { 25223, 10, -4 }, { -19777, 10, -4 }, { -4777, 10, -4 }, { -35123, 10, -4 }, { 10223, 10, -4 }, { 10223, 10, -4 }, { 20223, 10, -4 }, { 20223, 10, -4 }, { -4777, 10, -4 }, { 35223, 10, -4 }, { -9777, 10, -4 }, { 40223, 10, -4 }, { -24777, 10, -4 }, { -19777, 10, -4 }, { -9777, 10, -4 }, { -24777, 10, -4 }, { -25124, 10, -4 }, { -4431, 10, -4 }, { -34777, 10, -4 }, { -19777, 10, -4 }, { -19985, 10, -4 }, { -9569, 10, -4 }, { -39777, 10, -4 }, { -24777, 10, -4 }, { -34777, 10, -4 }, { 4397, 10, -4 }, { 113, 10, -2 }, { 113, 10, -2 }, { 4397, 10, -4 }, { 19146, 10, -4 }, { 26049, 10, -4 }, { 26049, 10, -4 }, { 19146, 10, -4 }, { -10603, 10, -4 }, { -3701, 10, -4 }, { 41049, 10, -4 }, { 34146, 10, -4 }, { 34854, 10, -4 }, { 43323, 10, -4 }, { 45592, 10, -4 }, { 1769, 10, -4 }, { -37877, 10, -4 }, { -13577, 10, -4 }, { -23106, 10, -4 }, { -6448, 10, -4 }, { -45977, 10, -4 }, { -21677, 10, -4 }, { -37877, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 15, 17, 15, 19, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 26, 29, 29 } } } } } }, 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 { 635, 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 '00000371E07BB0000000000000000000000000000000000000003C60 81000000000000814000001E00040000000C08C1980433C083104000A902277277008200012502 002988011864CA08603AC0DDD1942188608400C8C9471888008E00000000040200000000000008 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]-5-nitro-3-phenyl-quinazo lin-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]-5-nitro-3-phenyl-4-quina zolinone" }, { 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]-5-nitro-3-phenylquinazol in-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]-5-nitro-3-phenylquinazol in-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]-5-nitro-3-phenyl-quinazo lin-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]-5-nitro-3-phenyl-quinazolin- 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/C21H23N5O3/c1-2-23-11-13-24(14-12-23)15-19-22-17- 9-6-10-18(26(28)29)20(17)21(27)25(19)16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ULKTZXUFCBYXKO-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 { 25, 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 "393.18008961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H23N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.4" }, { 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(=CC=C3)[N+](=O)[O-])C(=O)N2C4=CC=C C=C4" }, { 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(=CC=C3)[N+](=O)[O-])C(=O)N2C4=CC=C C=C4" }, { 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 "393.18008961" } }, count { heavy-atom 29, 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 } } }