PC-Compounds ::= { { id { id cid 69717189 }, 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 }, element { o, 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, c, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29 }, aid2 { 10, 14, 13, 7, 8, 18, 9, 10, 11, 15, 27, 28, 10, 12, 30, 9, 13, 14, 15, 31, 32, 19, 20, 17, 16, 33, 34, 17, 21, 22, 35, 36, 37, 23, 38, 24, 39, 25, 40, 26, 41, 29, 42, 29, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 12, below 30, parity any, type tetrahedral } }, 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 }, conformers { { x { { 81962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 72631, 10, -4 }, { 73321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 73321, 10, -4 }, { 64144, 10, -4 }, { 81962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 72746, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 64144, 10, -4 }, { 81923, 10, -4 }, { 90641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 90564, 10, -4 }, { 99282, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81232, 10, -4 }, { 63913, 10, -4 }, { 99243, 10, -4 }, { 73285, 10, -4 }, { 61957, 10, -4 }, { 58051, 10, -4 }, { 74934, 10, -4 }, { 78839, 10, -4 }, { 57945, 10, -4 }, { 64073, 10, -4 }, { 70344, 10, -4 }, { 76542, 10, -4 }, { 90665, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 9054, 10, -3 }, { 104663, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 84394, 10, -4 }, { 86566, 10, -4 }, { 78071, 10, -4 }, { 66951, 10, -4 }, { 58508, 10, -4 }, { 60875, 10, -4 }, { 104601, 10, -4 } }, y { { 2606, 10, -4 }, { 12365, 10, -4 }, { -27635, 10, -4 }, { -17982, 10, -4 }, { 2712, 10, -4 }, { 2781, 10, -3 }, { -12843, 10, -4 }, { -12635, 10, -4 }, { -2635, 10, -4 }, { -2427, 10, -4 }, { 12711, 10, -4 }, { -17877, 10, -4 }, { -17635, 10, -4 }, { 2365, 10, -4 }, { 17811, 10, -4 }, { -2635, 10, -4 }, { -12635, 10, -4 }, { -27981, 10, -4 }, { -27877, 10, -4 }, { -1291, 10, -3 }, { 2712, 10, -4 }, { -17982, 10, -4 }, { -3291, 10, -3 }, { -17943, 10, -4 }, { -2427, 10, -4 }, { -12843, 10, -4 }, { 3291, 10, -3 }, { 3271, 10, -3 }, { -27943, 10, -4 }, { -19043, 10, -4 }, { 18512, 10, -4 }, { 11564, 10, -4 }, { 1201, 10, -3 }, { 18958, 10, -4 }, { -27909, 10, -4 }, { -34181, 10, -4 }, { -28053, 10, -4 }, { -30956, 10, -4 }, { -671, 10, -3 }, { 8911, 10, -4 }, { -24181, 10, -4 }, { -3911, 10, -3 }, { -14864, 10, -4 }, { 694, 10, -4 }, { -15964, 10, -4 }, { 27577, 10, -4 }, { 36072, 10, -4 }, { 38243, 10, -4 }, { 38114, 10, -4 }, { 35747, 10, -4 }, { 27305, 10, -4 }, { -31064, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 12, 12, 16, 16, 17, 19, 20, 21, 22, 23, 24, 25 }, aid2 { 12, 19, 20, 17, 21, 22, 23, 24, 25, 26, 29, 29, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 723, 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 5 }, { 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 0 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 81000000000000B14000001E00000000000C2CC198043200830000008802A55250008200002400 000888018804C80860328095319421086086008889C71989808E80000000001000000000000000 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 "4-[2-(dimethylamino)ethyl]-1-methyl-2-phenyl-2H-benzo[g]qu inoxaline-3,5,10-trione" }, { 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 "4-[2-(dimethylamino)ethyl]-1-methyl-2-phenyl-2H-benzo[g]qu inoxaline-3,5,10-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(dimethylamino)ethyl]-1-methyl-2-phenyl-2H-ben zo[g]quinoxaline-3,5,10-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(dimethylamino)ethyl]-1-methyl-2-phenyl-2H-benzo[g]qu inoxaline-3,5,10-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(dimethylamino)ethyl]-1-methyl-2-phenyl-2H-benzo[g]qu inoxaline-3,5,10-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(dimethylamino)ethyl]-1-methyl-2-phenyl-2H-benzo[g]qu inoxaline-3,5,10-trione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H23N3O3/c1-24(2)13-14-26-20-19(21(27)16-11-7-8 -12-17(16)22(20)28)25(3)18(23(26)29)15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DIQZCOIKLUEXFY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 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 "389.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1C(C(=O)N(C2=C1C(=O)C3=CC=CC=C3C2=O)CCN(C)C)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1C(C(=O)N(C2=C1C(=O)C3=CC=CC=C3C2=O)CCN(C)C)C4=CC=CC=C4" }, { 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 { 609, 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 "389.17394160" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }