PC-Compounds ::= { { id { id cid 56165503 }, 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, 59, 60, 61 }, element { 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, 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, h, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 14, 22, 9, 9, 10, 13, 14, 18, 19, 22, 20, 21, 24, 13, 23, 32, 11, 12, 35, 12, 36, 37, 38, 39, 15, 17, 16, 40, 41, 22, 42, 43, 23, 25, 20, 44, 45, 21, 46, 47, 48, 49, 50, 51, 26, 27, 52, 53, 28, 54, 29, 55, 30, 31, 29, 56, 57, 32, 58, 33, 59, 34, 34, 60, 61 }, order { double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 4666, 10, -3 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 68981, 10, -4 }, { 73981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 65586, 10, -4 }, { 64231, 10, -4 }, { 7373, 10, -3 }, { 79807, 10, -4 }, { 75058, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 } }, y { { -6, 10, 0 }, { -2, 10, 0 }, { 6, 10, 0 }, { 6, 10, 0 }, { -45, 10, -1 }, { -5, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { 55, 10, -1 }, { -5, 10, 0 }, { -5866, 10, -3 }, { -5, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { -45, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { -50347, 10, -4 }, { -29653, 10, -4 }, { 3, 10, 0 }, { -45208, 10, -4 }, { -34792, 10, -4 }, { 4, 10, 0 }, { 25, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { -44011, 10, -4 }, { -62646, 10, -4 }, { -62646, 10, -4 }, { -5212, 10, -3 }, { -43894, 10, -4 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { -56546, 10, -4 }, { -23454, 10, -4 }, { -48329, 10, -4 }, { -31671, 10, -4 }, { 431, 10, -2 }, { 188, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 14, 17, 17, 23, 25, 26, 27, 27, 28, 30, 31, 32, 33 }, aid2 { 13, 14, 13, 23, 17, 23, 25, 26, 28, 29, 30, 31, 29, 32, 33, 34, 34 } } } } } }, 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 { 815, 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 6 }, { 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 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB8000000000000000000000018000000000000003C60 81000000000000814000001E00040000000C28C1980431C083104000A902277277008200012402 002988013864CA08603A80DD9194218860860088C9C71C88008E00000040000200000000008000 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-cyclopropyl-2-[3-[4-[(3-nitrophenyl)methyl]piperazin-1-y l]-3-oxo-propyl]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-cyclopropyl-2-[3-[4-[(3-nitrophenyl)methyl]-1-piperaziny l]-3-oxopropyl]-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-cyclopropyl-2-[3-[4-[(3-nitrophenyl)methyl]piperazin-1-y l]-3-oxopropyl]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-cyclopropyl-2-[3-[4-[(3-nitrophenyl)methyl]piperazin-1-y l]-3-oxopropyl]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-cyclopropyl-2-[3-[4-[(3-nitrophenyl)methyl]piperazin-1-y l]-3-oxidanylidene-propyl]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-cyclopropyl-2-[3-keto-3-[4-(3-nitrobenzyl)piperazino]pro pyl]quinazolin-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/C25H27N5O4/c31-24(28-14-12-27(13-15-28)17-18-4-3- 5-20(16-18)30(33)34)11-10-23-26-22-7-2-1-6-21(22)25(32)29(23)19-8-9-19/h1-7,16 ,19H,8-15,17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WNNOSTVVPKOKJO-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 { 19, 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 "461.20630436" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H27N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1N2C(=NC3=CC=CC=C3C2=O)CCC(=O)N4CCN(CC4)CC5=CC(=CC=C5) [N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1N2C(=NC3=CC=CC=C3C2=O)CCC(=O)N4CCN(CC4)CC5=CC(=CC=C5) [N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 102, 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 "461.20630436" } }, count { heavy-atom 34, 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 } } }