PC-Compounds ::= { { id { id cid 68828228 }, 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 }, element { 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, 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, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 28 }, aid2 { 26, 14, 17, 36, 14, 27, 5, 20, 46, 28, 26, 48, 49, 8, 9, 12, 11, 29, 30, 10, 13, 14, 18, 19, 31, 32, 15, 33, 16, 34, 16, 26, 35, 21, 23, 25, 37, 38, 39, 40, 21, 22, 41, 24, 28, 24, 42, 43, 27, 44, 45, 47 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 107404, 10, -4 }, { 113241, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 107404, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 71962, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 109331, 10, -4 }, { 109331, 10, -4 }, { 45981, 10, -4 }, { 40611, 10, -4 } }, y { { -294, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { 17553, 10, -4 }, { 256, 10, -2 }, { -294, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 206, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { 306, 10, -2 }, { -244, 10, -2 }, { 356, 10, -2 }, { 33647, 10, -4 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { -125, 10, -2 }, { 37, 10, -2 }, { -125, 10, -2 }, { 94, 10, -2 }, { 175, 10, -2 }, { 10969, 10, -4 }, { 87, 10, -2 }, { 231, 10, -4 }, { 94, 10, -2 }, { 337, 10, -2 }, { 418, 10, -2 }, { 337, 10, -2 }, { 418, 10, -2 }, { 1166, 10, -3 }, { 3954, 10, -3 }, { -356, 10, -2 }, { -263, 10, -2 } }, 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 { 3, 3, 4, 4, 5, 7, 7, 9, 10, 10, 12, 13, 15, 17, 17, 18, 20, 20, 22, 22, 23, 25 }, aid2 { 14, 27, 5, 20, 28, 9, 12, 13, 14, 18, 15, 16, 16, 21, 23, 25, 21, 22, 24, 28, 24, 27 } } } } } }, 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 { 529, 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 "2021.05.07" }, value ival 4 }, { 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 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 "2021.05.07" }, value binary '00000371E07BA0000000000000000000000000000001600000003C60 8000000000005801FC00001E00180000000C08C19E043FF0F2EB1000AA03377774009284293582 2019F9213864D88820F2C0DDD184A508689802C8C9A71888C08EC8000200041200009000040008 240000000000000000'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-propyl-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-propylbenzamide" }, { 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-propylbe nzamide" }, { 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-propylbenzamide" }, { 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-propyl-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-propyl-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/C22H21N5O/c1-2-4-14-11-15(21(23)28)7-9-18(14)19-5 -3-10-24-22(19)26-17-8-6-16-13-25-27-20(16)12-17/h3,5-13H,2,4H2,1H3,(H2,23,28) (H,24,26)(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MACZVNUUMOQMQP-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 { 42, 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 "371.17461031" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=C(C=CC(=C1)C(=O)N)C2=C(N=CC=C2)NC3=CC4=C(C=C3)C=NN4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=C(C=CC(=C1)C(=O)N)C2=C(N=CC=C2)NC3=CC4=C(C=C3)C=NN4" }, { 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 { 967, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.17461031" } }, count { heavy-atom 28, 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 } } }