PC-Compounds ::= { { id { id cid 49778840 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 6, 7, 10, 8, 9, 11, 10, 15, 16, 18, 18, 21, 39, 8, 22, 23, 9, 24, 25, 26, 27, 28, 29, 12, 30, 31, 32, 13, 33, 14, 34, 15, 16, 35, 17, 19, 36, 20, 20, 37, 38, 40, 41, 42 }, order { 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, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 83913, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 } }, y { { -175, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 10, -4 }, { 6, 10, -2 }, { 87, 10, -2 }, { -156, 10, -2 }, { -87, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 10, 12, 13, 14, 16, 17, 18, 19 }, aid2 { 10, 15, 16, 18, 12, 13, 14, 15, 17, 19, 20, 20 } } } } } }, 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 { 316, 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 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 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 3 }, { 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 '00000371E07B80000000000000000000000000000000000000002C58 B000000000000001E000001C00100000000C08C11E043FB093C81000A003366764008280293102 2009D8A03864988860E2C0D991942008689002C8C8271080C00E00000000000000000000000000 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 "N-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridyl]pyridin-2 -amine" }, { 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 "N-methyl-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-2-pyri dinamine" }, { 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 "N-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl] pyridin-2-amine" }, { 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 "N-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyridin -2-amine" }, { 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 "N-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyridin -2-amine" }, { 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 "methyl-[6-[6-(4-methylpiperazino)-3-pyridyl]-2-pyridyl]ami 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/C16H21N5/c1-17-15-5-3-4-14(19-15)13-6-7-16(18-12- 13)21-10-8-20(2)9-11-21/h3-7,12H,8-11H2,1-2H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JGPSYJOBZFFPSE-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "283.17969569" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H21N5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "283.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC1=CC=CC(=N1)C2=CN=C(C=C2)N3CCN(CC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC1=CC=CC(=N1)C2=CN=C(C=C2)N3CCN(CC3)C" }, { 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 { 443, 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 "283.17969569" } }, count { heavy-atom 21, 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 } } }