PC-Compounds ::= { { id { id cid 60138208 }, 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, 54 }, 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, 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 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 9, 9, 10, 11, 12, 13, 14, 41, 15, 16, 17, 15, 19, 24, 29, 30, 25, 13, 31, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 18, 20, 21, 19, 22, 23, 26, 42, 27, 43, 25, 44, 28, 45, 26, 27, 28, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, 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, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, 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, 54 }, conformers { { x { { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 2868, 10, -3 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 7052, 10, -3 }, { 66535, 10, -4 }, { 81301, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 31963, 10, -4 }, { 101082, 10, -4 }, { 107282, 10, -4 }, { 113482, 10, -4 }, { 119042, 10, -4 }, { 121312, 10, -4 }, { 112842, 10, -4 } }, y { { -256, 10, -2 }, { -10875, 10, -4 }, { -25841, 10, -4 }, { 144, 10, -2 }, { 344, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -306, 10, -2 }, { -15842, 10, -4 }, { 194, 10, -2 }, { 194, 10, -2 }, { 44, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -106, 10, -2 }, { -6, 10, -2 }, { -256, 10, -2 }, { -106, 10, -2 }, { -15947, 10, -4 }, { 4747, 10, -4 }, { -256, 10, -2 }, { -10808, 10, -4 }, { -306, 10, -2 }, { -156, 10, -2 }, { -392, 10, -4 }, { -406, 10, -2 }, { -256, 10, -2 }, { 13574, 10, -4 }, { 20477, 10, -4 }, { 20477, 10, -4 }, { 13574, 10, -4 }, { -1426, 10, -4 }, { 5477, 10, -4 }, { 28323, 10, -4 }, { 35226, 10, -4 }, { 35226, 10, -4 }, { 28323, 10, -4 }, { 406, 10, -2 }, { -287, 10, -2 }, { -44, 10, -2 }, { -22146, 10, -4 }, { 10946, 10, -4 }, { -368, 10, -2 }, { -125, 10, -2 }, { 2729, 10, -4 }, { -406, 10, -2 }, { -468, 10, -2 }, { -406, 10, -2 }, { -30969, 10, -4 }, { -225, 10, -2 }, { -20231, 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, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 24, 25 }, aid2 { 15, 16, 15, 19, 18, 20, 21, 19, 22, 23, 26, 27, 25, 28, 26, 27, 28 } } } } } }, 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 { 664, 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 7 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000000000000003C60 81000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502 002988811864CA08603AC0DD91942188609400C8C9C71C88008E00008040000200000001008000 040000000000000000'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 "3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethy l)quinazolin-4-one" }, { 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 "3-[4-(dimethylamino)phenyl]-6-nitro-2-(1-piperazinylmethyl )-4-quinazolinone" }, { 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 "3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethy l)quinazolin-4-one" }, { 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 "3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethy l)quinazolin-4-one" }, { 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 "3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethy l)quinazolin-4-one" }, { 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 "3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazinomethyl)qu inazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H24N6O3/c1-24(2)15-3-5-16(6-4-15)26-20(14-25-1 1-9-22-10-12-25)23-19-8-7-17(27(29)30)13-18(19)21(26)28/h3-8,13,22H,9-12,14H2, 1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YMJFLWFVAYBSIZ-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 { 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 "408.19098865" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])CN 4CCNCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])CN 4CCNCC4" }, { 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 { 97, 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 "408.19098865" } }, count { heavy-atom 30, 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 } } }