PC-Compounds ::= { { id { id cid 22588034 }, 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 }, element { f, f, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 36, 16, 9, 10, 13, 11, 12, 15, 14, 16, 52, 19, 23, 21, 24, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 14, 45, 46, 47, 48, 49, 50, 51, 17, 18, 20, 19, 53, 21, 22, 54, 22, 55, 24, 25, 26, 27, 28, 29, 30, 31, 56, 32, 57, 33, 58, 34, 59, 35, 60, 35, 61, 36, 62, 36, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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, 62, 63 }, conformers { { x { { 159166, 10, -4 }, { 159166, 10, -4 }, { 80602, 10, -4 }, { 45923, 10, -4 }, { 28641, 10, -4 }, { 71884, 10, -4 }, { 115865, 10, -4 }, { 115865, 10, -4 }, { 37243, 10, -4 }, { 45961, 10, -4 }, { 28602, 10, -4 }, { 3732, 10, -3 }, { 54564, 10, -4 }, { 63243, 10, -4 }, { 2, 10, 0 }, { 80564, 10, -4 }, { 89204, 10, -4 }, { 98265, 10, -4 }, { 107205, 10, -4 }, { 89204, 10, -4 }, { 107205, 10, -4 }, { 98265, 10, -4 }, { 124525, 10, -4 }, { 124525, 10, -4 }, { 133185, 10, -4 }, { 133185, 10, -4 }, { 133185, 10, -4 }, { 141846, 10, -4 }, { 133185, 10, -4 }, { 141846, 10, -4 }, { 141846, 10, -4 }, { 150506, 10, -4 }, { 141846, 10, -4 }, { 150506, 10, -4 }, { 150506, 10, -4 }, { 150506, 10, -4 }, { 4121, 10, -3 }, { 3324, 10, -3 }, { 48104, 10, -4 }, { 52063, 10, -4 }, { 26459, 10, -4 }, { 22501, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 58531, 10, -4 }, { 5056, 10, -3 }, { 59276, 10, -4 }, { 67247, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 7186, 10, -3 }, { 98337, 10, -4 }, { 83847, 10, -4 }, { 98337, 10, -4 }, { 127816, 10, -4 }, { 141846, 10, -4 }, { 127816, 10, -4 }, { 141846, 10, -4 }, { 141846, 10, -4 }, { 155875, 10, -4 }, { 141846, 10, -4 }, { 155875, 10, -4 } }, y { { -24762, 10, -4 }, { 25238, 10, -4 }, { -20004, 10, -4 }, { -10138, 10, -4 }, { -20204, 10, -4 }, { -5037, 10, -4 }, { -9762, 10, -4 }, { 10238, 10, -4 }, { -5171, 10, -4 }, { -20137, 10, -4 }, { -10204, 10, -4 }, { -25171, 10, -4 }, { -5104, 10, -4 }, { -10071, 10, -4 }, { -25238, 10, -4 }, { -10004, 10, -4 }, { -4971, 10, -4 }, { -10109, 10, -4 }, { -4762, 10, -4 }, { 5446, 10, -4 }, { 5238, 10, -4 }, { 10584, 10, -4 }, { -4762, 10, -4 }, { 5238, 10, -4 }, { -9762, 10, -4 }, { 10238, 10, -4 }, { -19762, 10, -4 }, { -4762, 10, -4 }, { 20238, 10, -4 }, { 5238, 10, -4 }, { -24762, 10, -4 }, { -9762, 10, -4 }, { 25238, 10, -4 }, { 10238, 10, -4 }, { -19762, 10, -4 }, { 20238, 10, -4 }, { -406, 10, -4 }, { -437, 10, -4 }, { -25955, 10, -4 }, { -19037, 10, -4 }, { -4386, 10, -4 }, { -11304, 10, -4 }, { -29936, 10, -4 }, { -29905, 10, -4 }, { -339, 10, -4 }, { -37, 10, -3 }, { -14836, 10, -4 }, { -14805, 10, -4 }, { -1988, 10, -3 }, { -28358, 10, -4 }, { -30595, 10, -4 }, { 1163, 10, -4 }, { -16309, 10, -4 }, { 8566, 10, -4 }, { 16784, 10, -4 }, { -22862, 10, -4 }, { 1438, 10, -4 }, { 23338, 10, -4 }, { -962, 10, -4 }, { -30962, 10, -4 }, { -6662, 10, -4 }, { 31438, 10, -4 }, { 7138, 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 { 7, 7, 8, 8, 17, 17, 18, 19, 20, 21, 23, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 19, 23, 21, 24, 18, 20, 19, 21, 22, 22, 24, 27, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36 } } } } } }, 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 { 704, 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 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 "2021.10.14" }, value binary '00000371E07BA1800000000000000000000000000000000000003C78 C1020000000000B1F400001F00100000000C08C19E0C32C0B3C81000A803257254008280242512 200898A13874D80860F2C09591942108609600C8C9871C89C09E08000040000000201000008000 000040000000000000'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 "2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl ]quinoxaline-6-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 "2,3-bis(4-fluorophenyl)-N-[2-(4-methyl-1-piperazinyl)ethyl ]-6-quinoxalinecarboxamide" }, { 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 "2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-y l)ethyl]quinoxaline-6-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 "2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl ]quinoxaline-6-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 "2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl ]quinoxaline-6-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 "2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazino)ethyl]qui noxaline-6-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/C28H27F2N5O/c1-34-14-16-35(17-15-34)13-12-31-28(3 6)21-6-11-24-25(18-21)33-27(20-4-9-23(30)10-5-20)26(32-24)19-2-7-22(29)8-3-19/ h2-11,18H,12-17H2,1H3,(H,31,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KOMRTHWJNSSNLB-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 { 39, 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 "487.21836683" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H27F2N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=C(C=C4)F) C5=CC=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=C(C=C4)F) C5=CC=C(C=C5)F" }, { 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 { 614, 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 "487.21836683" } }, count { heavy-atom 36, 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 } } }