PC-Compounds ::= { { id { id cid 3238892 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 31, 32, 7, 8, 11, 9, 10, 12, 12, 23, 17, 18, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 16, 14, 15, 17, 19, 18, 42, 20, 43, 22, 21, 24, 44, 25, 45, 27, 28, 26, 46, 25, 47, 26, 48, 49, 50, 29, 51, 30, 52, 31, 53, 31, 54, 33, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 38, 10, -1 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 6069, 10, -3 }, { 75932, 10, -4 }, { 29132, 10, -4 }, { 89962, 10, -4 }, { 29132, 10, -4 }, { 103991, 10, -4 }, { 14643, 10, -4 }, { 103991, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 83856, 10, -4 }, { 87841, 10, -4 }, { 95522, 10, -4 }, { 103991, 10, -4 }, { 101722, 10, -4 } }, y { { 175, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 425, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 2847, 10, -4 }, { 475, 10, -2 }, { -175, 10, -2 }, { -17847, 10, -4 }, { 325, 10, -2 }, { -2292, 10, -4 }, { 425, 10, -2 }, { -12708, 10, -4 }, { -125, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 6, 10, -2 }, { 456, 10, -2 }, { 9046, 10, -4 }, { 537, 10, -2 }, { -24046, 10, -4 }, { 294, 10, -2 }, { 829, 10, -4 }, { 456, 10, -2 }, { -15829, 10, -4 }, { -63, 10, -2 }, { -306, 10, -2 }, { -144, 10, -2 }, { -387, 10, -2 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 } }, 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 { 5, 5, 6, 6, 12, 13, 13, 14, 14, 15, 16, 17, 19, 20, 21, 21, 22, 23, 24, 27, 28, 29, 30 }, aid2 { 12, 23, 17, 18, 16, 14, 15, 17, 19, 18, 20, 22, 24, 25, 27, 28, 26, 25, 26, 29, 30, 31, 31 } } } } } }, 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 { 63, 10, 1 } }, { 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 0 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 B1020000000000B1FC00001E00000000000C0CE19E063FF6F3081400A803377774008288293522 2009D8213E6CD88C66F2C4BD9B963928ECC613C8E9A79CD8E38EA0000000000200004000000000 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 "[2-(4-ethoxyphenyl)-4-quinolyl]-[4-(2-pyridyl)piperazin-1- yl]methanone" }, { 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 "[2-(4-ethoxyphenyl)-4-quinolinyl]-[4-(2-pyridinyl)-1-piper azinyl]methanone" }, { 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 "[2-(4-ethoxyphenyl)quinolin-4-yl]-(4-pyridin-2-ylpiperazin -1-yl)methanone" }, { 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 "[2-(4-ethoxyphenyl)quinolin-4-yl]-(4-pyridin-2-ylpiperazin -1-yl)methanone" }, { 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 "[2-(4-ethoxyphenyl)quinolin-4-yl]-(4-pyridin-2-ylpiperazin -1-yl)methanone" }, { 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 "(2-p-phenetyl-4-quinolyl)-[4-(2-pyridyl)piperazino]methano ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H26N4O2/c1-2-33-21-12-10-20(11-13-21)25-19-23( 22-7-3-4-8-24(22)29-25)27(32)31-17-15-30(16-18-31)26-9-5-6-14-28-26/h3-14,19H, 2,15-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XZLOCXAETCREOE-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 { 45, 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 "438.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=CC= CC=N5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=CC= CC=N5" }, { 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 { 586, 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 "438.20557608" } }, 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 } } }