PC-Compounds ::= { { id { id cid 11689883 }, 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 }, element { f, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 17, 16, 22, 16, 23, 10, 11, 14, 12, 13, 16, 19, 23, 43, 23, 24, 47, 26, 28, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 38, 39, 17, 18, 19, 20, 40, 21, 21, 41, 42, 44, 45, 46, 25, 26, 27, 48, 49, 28, 50, 29, 51, 52, 53 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 } }, y { { 15, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { 25, 10, -1 }, { -15, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 45, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -5, 10, -1 }, { -0, 10, 0 }, { -45, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { 1, 10, 0 }, { -6, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 6, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -112, 10, -2 }, { -31, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 431, 10, -2 }, { 581, 10, -2 }, { 338, 10, -2 }, { 662, 10, -2 }, { 54631, 10, -4 }, { 631, 10, -2 }, { 65369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 15, 15, 17, 18, 19, 20, 24, 24, 25, 27 }, aid2 { 26, 28, 17, 18, 19, 20, 21, 21, 25, 26, 27, 28 } } } } } }, 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 { 558, 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 6 }, { 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 2 }, { 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 '00000371E07BB1000000000000000000000000000000000000003C58 8000000000000001C000001F00100000000C08C11E0E3FC893C81400A80334675C008280203112 2008D8203874988860E2C09191942008689602C8C8271080000E00000040000000000000008000 000000000000000000'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 "methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]phenyl]methyl]piperazine-1 -carboxylate" }, { 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 "4-[[2-fluoro-3-[[[(6-methyl-3-pyridinyl)amino]-oxomethyl]a mino]phenyl]methyl]-1-piperazinecarboxylic acid methyl ester" }, { 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 "methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine -1-carboxylate" }, { 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 "methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine -1-carboxylate" }, { 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 "methyl 4-[[2-fluoranyl-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperaz ine-1-carboxylate" }, { 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 "4-[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]benzyl]p iperazine-1-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17- 5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H 2,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RFUBTTPMWSKEIW-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 { 14, 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 "401.18631781" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H24FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)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 { 868, 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 "401.18631781" } }, count { heavy-atom 29, 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 } } }