PC-Compounds ::= { { id { id cid 24881940 }, 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 }, element { br, o, o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 24, 24, 26, 26, 27, 28 }, aid2 { 27, 23, 25, 7, 8, 12, 18, 21, 45, 23, 25, 49, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 39, 40, 14, 15, 16, 41, 17, 42, 18, 43, 18, 44, 20, 21, 23, 22, 24, 46, 25, 26, 27, 47, 28, 48, 28, 50 }, order { single, 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, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 19, ltop 20, lbottom 23, right 21, rtop 46, rbottom 5, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 85267, 10, -4 }, { 77297, 10, -4 }, { 96048, 10, -4 }, { 92063, 10, -4 }, { 61841, 10, -4 }, { 57856, 10, -4 }, { 77991, 10, -4 }, { 49932, 10, -4 }, { 77991, 10, -4 }, { 49932, 10, -4 }, { 69331, 10, -4 }, { 49932, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 69331, 10, -4 }, { 23284, 10, -4 } }, y { { -22258, 10, -4 }, { -225, 10, -2 }, { -525, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { -375, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -375, 10, -2 }, { -275, 10, -2 }, { -22153, 10, -4 }, { -425, 10, -2 }, { -42847, 10, -4 }, { -27292, 10, -4 }, { -37708, 10, -4 }, { 2775, 10, -3 }, { 2775, 10, -3 }, { 53326, 10, -4 }, { 46423, 10, -4 }, { 31674, 10, -4 }, { 38577, 10, -4 }, { 5725, 10, -3 }, { 5725, 10, -3 }, { 46423, 10, -4 }, { 53326, 10, -4 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { 206, 10, -2 }, { 206, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { -94, 10, -2 }, { -15954, 10, -4 }, { -49046, 10, -4 }, { -406, 10, -2 }, { -40829, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17, 20, 20, 22, 24, 26, 27 }, aid2 { 14, 15, 16, 17, 18, 18, 22, 24, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 609, 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 4 }, { 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 2 }, { 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 '00000371E07B30000010000000000000000000000000000000003C78 81000000000000B14000001E0050000001AC08C1980430C083C000008802255650008200002502 040888810864E8082032C09591842108609420C8CBD7188B808E8A000010001000001400002000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-6-bromo-4-[[4-(1-piperidylmethyl)anilino]methylene]is oquinoline-1,3-dione" }, { 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 "(4Z)-6-bromo-4-[[4-(1-piperidinylmethyl)anilino]methyliden e]isoquinoline-1,3-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-6-bromo-4-[[4-(piperidin-1-ylmethyl)anilino]me thylidene]isoquinoline-1,3-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-6-bromo-4-[[4-(piperidin-1-ylmethyl)anilino]methylide ne]isoquinoline-1,3-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-6-bromanyl-4-[[[4-(piperidin-1-ylmethyl)phenyl]amino] methylidene]isoquinoline-1,3-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-6-bromo-4-[[4-(piperidinomethyl)anilino]methylene]iso quinoline-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H22BrN3O2/c23-16-6-9-18-19(12-16)20(22(28)25-2 1(18)27)13-24-17-7-4-15(5-8-17)14-26-10-2-1-3-11-26/h4-9,12-13,24H,1-3,10-11,1 4H2,(H,25,27,28)/b20-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZTWORKFXUOCZAV-MOSHPQCFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 38, 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 "439.08954" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H22BrN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)CC2=CC=C(C=C2)NC=C3C4=C(C=CC(=C4)Br)C(=O)NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)CC2=CC=C(C=C2)N/C=C\3/C4=C(C=CC(=C4)Br)C(=O)NC3=O" }, { 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 { 614, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.08954" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }