PC-Compounds ::= { { id { id cid 24789646 }, 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, 62, 63, 64, 65, 66, 67, 68 }, element { cl, o, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 39, 39, 39, 40, 40, 40 }, aid2 { 21, 17, 24, 28, 33, 39, 38, 40, 12, 13, 16, 14, 15, 17, 18, 24, 53, 11, 28, 29, 25, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 19, 20, 18, 49, 50, 21, 51, 22, 52, 23, 23, 54, 55, 25, 26, 27, 30, 28, 31, 33, 35, 32, 56, 34, 57, 34, 58, 36, 59, 37, 60, 38, 61, 38, 62, 63, 64, 65, 66, 67, 68 }, order { single, double, double, double, 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, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 4666, 10, -3 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 6069, 10, -3 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 } }, y { { -675, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 525, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { -375, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -475, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { -675, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 22153, 10, -4 }, { 42847, 10, -4 }, { 27292, 10, -4 }, { 375, 10, -2 }, { 37708, 10, -4 }, { 525, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { 225, 10, -2 }, { 675, 10, -2 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -494, 10, -2 }, { -494, 10, -2 }, { 106, 10, -2 }, { -656, 10, -2 }, { -737, 10, -2 }, { 15954, 10, -4 }, { 49046, 10, -4 }, { 24171, 10, -4 }, { 40829, 10, -4 }, { 556, 10, -2 }, { 394, 10, -2 }, { 637, 10, -2 }, { 17131, 10, -4 }, { 194, 10, -2 }, { 27869, 10, -4 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 16, 16, 19, 20, 21, 22, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32, 33, 35, 36, 37 }, aid2 { 11, 28, 25, 19, 20, 21, 22, 23, 23, 26, 27, 30, 28, 31, 33, 35, 32, 34, 34, 36, 37, 38, 38 } } } } } }, 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 { 957, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 7 }, { 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 '00000371E07BB8000400000000000000000000000000000000003C60 C1020000000000815000001E02180000000C0EC1982632C683C00400A80325725000920C002527 001A8881AF6ED80E67B2C5B7BB95312865CE15D8E987B8EB8C8E80400008021010000080001004 202000000000000000'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 "N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-3-(2, 4-dimethoxyphenyl)-4-oxo-phthalazine-1-carboxamide" }, { 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 "N-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-3-(2,4 -dimethoxyphenyl)-4-oxo-1-phthalazinecarboxamide" }, { 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 "N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] -3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide" }, { 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 "N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4 -dimethoxyphenyl)-4-oxophthalazine-1-carboxamide" }, { 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 "N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-et hyl]-3-(2,4-dimethoxyphenyl)-4-oxidanylidene-phthalazine-1-carboxamide" }, { 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 "N-[2-[4-(3-chlorophenyl)piperazino]-2-keto-ethyl]-3-(2,4-d imethoxyphenyl)-4-keto-phthalazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H28ClN5O5/c1-39-21-10-11-24(25(17-21)40-2)35-2 9(38)23-9-4-3-8-22(23)27(32-35)28(37)31-18-26(36)34-14-12-33(13-15-34)20-7-5-6 -19(30)16-20/h3-11,16-17H,12-15,18H2,1-2H3,(H,31,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SWMROFPDELSDBZ-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 { 38, 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 "561.1778967" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H28ClN5O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "562.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCC(=O)N4CCN( CC4)C5=CC(=CC=C5)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCC(=O)N4CCN( CC4)C5=CC(=CC=C5)Cl)OC" }, { 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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "561.1778967" } }, count { heavy-atom 40, 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 } } }