PC-Compounds ::= { { id { id cid 16193181 }, 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, 55, 56, 57, 58 }, element { br, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33 }, aid2 { 31, 14, 23, 25, 30, 10, 11, 14, 12, 13, 16, 18, 23, 25, 25, 27, 52, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 15, 17, 42, 43, 19, 20, 18, 44, 45, 46, 47, 21, 48, 22, 49, 24, 50, 24, 51, 26, 30, 27, 28, 29, 31, 53, 32, 54, 33, 32, 55, 56, 57, 58 }, order { single, double, double, double, 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, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, 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, 55, 56, 57, 58 }, conformers { { x { { 2, 10, 0 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 159224, 10, -4 }, { 107263, 10, -4 }, { 124583, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 107263, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 124583, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 133244, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 133244, 10, -4 }, { 141904, 10, -4 }, { 141904, 10, -4 }, { 150564, 10, -4 }, { 55301, 10, -4 }, { 150564, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 159224, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 167885, 10, -4 }, { 101157, 10, -4 }, { 105142, 10, -4 }, { 119908, 10, -4 }, { 111938, 10, -4 }, { 111938, 10, -4 }, { 119908, 10, -4 }, { 130689, 10, -4 }, { 126704, 10, -4 }, { 85957, 10, -4 }, { 93928, 10, -4 }, { 85267, 10, -4 }, { 77297, 10, -4 }, { 68636, 10, -4 }, { 76607, 10, -4 }, { 127874, 10, -4 }, { 141904, 10, -4 }, { 141904, 10, -4 }, { 155933, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 170985, 10, -4 }, { 173254, 10, -4 }, { 164785, 10, -4 } }, y { { 6659, 10, -4 }, { 219, 10, -2 }, { -31, 10, -2 }, { 269, 10, -2 }, { -331, 10, -2 }, { 69, 10, -2 }, { -31, 10, -2 }, { 119, 10, -2 }, { 269, 10, -2 }, { -31, 10, -2 }, { 119, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 119, 10, -2 }, { 69, 10, -2 }, { -181, 10, -2 }, { -31, 10, -2 }, { -231, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { -181, 10, -2 }, { 219, 10, -2 }, { 119, 10, -2 }, { 219, 10, -2 }, { 6553, 10, -4 }, { 27247, 10, -4 }, { -231, 10, -2 }, { 11692, 10, -4 }, { 22108, 10, -4 }, { -181, 10, -2 }, { -2023, 10, -4 }, { -8926, 10, -4 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { -1285, 10, -3 }, { -1285, 10, -3 }, { 5823, 10, -4 }, { 12726, 10, -4 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { -212, 10, -2 }, { 31, 10, -2 }, { -293, 10, -2 }, { -5, 10, -1 }, { 331, 10, -2 }, { 354, 10, -4 }, { 33446, 10, -4 }, { 25229, 10, -4 }, { -23469, 10, -4 }, { -15, 10, -1 }, { -12731, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 16, 16, 19, 20, 21, 22, 23, 26, 26, 27, 28, 29, 31 }, aid2 { 23, 25, 25, 27, 19, 20, 21, 22, 24, 24, 26, 27, 28, 29, 31, 32, 32 } } } } } }, 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 { 762, 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 5 }, { 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 6 }, { 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 '00000371E07BB8000010000000000000000000000000000000003C78 81000000000000B14000001E0050000001AC0CC1980433C083C000008802A55250008200002502 040888010864E888603AC0D591942188689722C8CBF71C89809E08002010000200001000402000 040000000000000000'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 "3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxo-butyl]-6-bro mo-1H-quinazoline-2,4-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 "3-[4-[4-(4-acetylphenyl)-1-piperazinyl]-4-oxobutyl]-6-brom o-1H-quinazoline-2,4-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 "3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-brom o-1H-quinazoline-2,4-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 "3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-brom o-1H-quinazoline-2,4-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 "6-bromanyl-3-[4-[4-(4-ethanoylphenyl)piperazin-1-yl]-4-oxi danylidene-butyl]-1H-quinazoline-2,4-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 "3-[4-[4-(4-acetylphenyl)piperazino]-4-keto-butyl]-6-bromo- 1H-quinazoline-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H25BrN4O4/c1-16(30)17-4-7-19(8-5-17)27-11-13-2 8(14-12-27)22(31)3-2-10-29-23(32)20-15-18(25)6-9-21(20)26-24(29)33/h4-9,15H,2- 3,10-14H2,1H3,(H,26,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MDDIGFZNDXLGTC-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 { 24, 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 "512.10592" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H25BrN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "513.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCN3C(=O)C4=C(C=CC(=C4) Br)NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCN3C(=O)C4=C(C=CC(=C4) Br)NC3=O" }, { 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 { 9, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "512.10592" } }, 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 } } }