PC-Compounds ::= { { id { id cid 68828364 }, 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 }, element { o, n, n, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 23, 9, 10, 13, 11, 12, 15, 21, 24, 48, 21, 26, 23, 54, 55, 8, 28, 56, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 14, 16, 17, 18, 41, 42, 43, 19, 44, 21, 22, 20, 45, 20, 23, 46, 25, 47, 27, 29, 26, 49, 50, 28, 51, 30, 31, 52, 31, 32, 53, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 116065, 10, -4 }, { 121901, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 116065, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 80622, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 77331, 10, -4 }, { 117991, 10, -4 }, { 117991, 10, -4 } }, y { { -294, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { -294, 10, -2 }, { 17553, 10, -4 }, { 256, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { -94, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { -244, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { 33647, 10, -4 }, { 14523, 10, -4 }, { 21426, 10, -4 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { 25349, 10, -4 }, { 25349, 10, -4 }, { 6677, 10, -4 }, { -226, 10, -4 }, { 25969, 10, -4 }, { 237, 10, -2 }, { 15231, 10, -4 }, { -125, 10, -2 }, { 37, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 94, 10, -2 }, { 337, 10, -2 }, { 418, 10, -2 }, { 94, 10, -2 }, { 337, 10, -2 }, { 418, 10, -2 }, { -356, 10, -2 }, { -263, 10, -2 }, { 1166, 10, -3 }, { 3954, 10, -3 } }, style { annotation { 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, 7, 7, 8, 13, 13, 14, 16, 17, 17, 18, 19, 22, 24, 24, 25, 27, 28, 29, 30, 30 }, aid2 { 21, 26, 8, 28, 32, 14, 16, 18, 19, 21, 22, 20, 20, 25, 27, 29, 26, 28, 30, 31, 31, 32 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 64, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BA0000000000000000000000000000001600000003C78 8100000000005801FC00001E00180000000C08C19E043FF0F3EB1000AA03377774009284293582 2019F9213864D88860F2C0DDD194A508689802C8C9A71C88C08EC8000040040200009000008008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[2-(1H-indazol-6-ylamino)-3-pyridyl]-3-(4-methylpiperazi n-1-yl)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[2-(1H-indazol-6-ylamino)-3-pyridinyl]-3-(4-methyl-1-pip erazinyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[2-(1H-indazol-6-ylamino)pyridin-3-yl]-3-(4-methy lpiperazin-1-yl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[2-(1H-indazol-6-ylamino)pyridin-3-yl]-3-(4-methylpipera zin-1-yl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[2-(1H-indazol-6-ylamino)pyridin-3-yl]-3-(4-methylpipera zin-1-yl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[2-(1H-indazol-6-ylamino)-3-pyridyl]-3-(4-methylpiperazi no)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N7O/c1-30-9-11-31(12-10-30)22-13-16(23(25)3 2)5-7-19(22)20-3-2-8-26-24(20)28-18-6-4-17-15-27-29-21(17)14-18/h2-8,13-15H,9- 12H2,1H3,(H2,25,32)(H,26,28)(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PMLQXQGNIKURAB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 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 "427.21205845" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C2=C(C=CC(=C2)C(=O)N)C3=C(N=CC=C3)NC4=CC5=C(C=C 4)C=NN5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C2=C(C=CC(=C2)C(=O)N)C3=C(N=CC=C3)NC4=CC5=C(C=C 4)C=NN5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.21205845" } }, count { heavy-atom 32, 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 } } }