PC-Compounds ::= { { id { id cid 70324085 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 19, 28, 29, 10, 11, 44, 14, 16, 28, 30, 65, 29, 31, 66, 8, 9, 10, 37, 9, 38, 39, 40, 41, 42, 43, 12, 45, 46, 13, 14, 15, 47, 48, 16, 17, 18, 49, 50, 51, 20, 21, 22, 23, 24, 25, 52, 26, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 27, 63, 27, 64, 29, 35, 31, 32, 33, 34, 67, 36, 68, 36, 69, 70, 71, 72 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, double, single, single, single, single, double, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 94282, 10, -4 }, { 84282, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 50257, 10, -4 }, { 65718, 10, -4 }, { 70467, 10, -4 }, { 6439, 10, -3 }, { 54892, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5135, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 99651, 10, -4 }, { 97382, 10, -4 }, { 88913, 10, -4 }, { 78913, 10, -4 }, { 81182, 10, -4 }, { 89651, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 66592, 10, -4 }, { 77331, 10, -4 }, { 31951, 10, -4 } }, y { { -4683, 10, -3 }, { -3683, 10, -3 }, { 4317, 10, -3 }, { 1317, 10, -3 }, { -4683, 10, -3 }, { -3683, 10, -3 }, { 5817, 10, -3 }, { 5817, 10, -3 }, { 6683, 10, -3 }, { 5317, 10, -3 }, { 3817, 10, -3 }, { 2817, 10, -3 }, { 2317, 10, -3 }, { 2317, 10, -3 }, { 1317, 10, -3 }, { 817, 10, -3 }, { 817, 10, -3 }, { -183, 10, -3 }, { -5183, 10, -3 }, { -683, 10, -3 }, { -683, 10, -3 }, { -5683, 10, -3 }, { -4317, 10, -3 }, { -6049, 10, -3 }, { -1683, 10, -3 }, { -1683, 10, -3 }, { -2183, 10, -3 }, { -5183, 10, -3 }, { -3183, 10, -3 }, { -5183, 10, -3 }, { -4683, 10, -3 }, { -6183, 10, -3 }, { -5183, 10, -3 }, { -6683, 10, -3 }, { -6183, 10, -3 }, { -6183, 10, -3 }, { 62554, 10, -4 }, { 52064, 10, -4 }, { 6029, 10, -3 }, { 70815, 10, -4 }, { 70815, 10, -4 }, { 58996, 10, -4 }, { 52093, 10, -4 }, { 4007, 10, -3 }, { 43996, 10, -4 }, { 37093, 10, -4 }, { 2627, 10, -3 }, { 2627, 10, -3 }, { 13539, 10, -4 }, { 507, 10, -3 }, { 2801, 10, -4 }, { -373, 10, -3 }, { -373, 10, -3 }, { -622, 10, -2 }, { -5993, 10, -3 }, { -51461, 10, -4 }, { -4627, 10, -3 }, { -378, 10, -2 }, { -4007, 10, -3 }, { -5739, 10, -3 }, { -6586, 10, -3 }, { -6359, 10, -3 }, { -1993, 10, -3 }, { -1993, 10, -3 }, { -4063, 10, -3 }, { -3373, 10, -3 }, { -6493, 10, -3 }, { -4873, 10, -3 }, { -7303, 10, -3 }, { -6493, 10, -3 }, { -6493, 10, -3 }, { -6493, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 12, 12, 13, 15, 18, 18, 20, 21, 25, 26, 30, 30, 31, 32, 33, 34 }, aid2 { 14, 16, 13, 14, 15, 16, 20, 21, 25, 26, 27, 27, 31, 32, 33, 34, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 723, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 11 }, { 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 '00000371F07BB0000000000000000000000018000000000000003C60 8000000000000001D000001E00100000000D4CC19E043EC092C81400A803357754008288203502 2008D8A12874D90860F2C0D5919C2108609400C8C9871888C08E40000000000000208000000000 000040000000000000'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 "N-[2-(1-tert-butoxyvinylamino)phenyl]-4-[5-[(cyclopropylme thylamino)methyl]-3-methyl-2-pyridyl]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-[5-[(cyclopropylmethylamino)methyl]-3-methyl-2-pyridinyl ]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]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-[5-[(cyclopropylmethylamino)methyl]-3-methylpyridin-2-yl ]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]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-[5-[(cyclopropylmethylamino)methyl]-3-methylpyridin-2-yl ]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]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-[5-[(cyclopropylmethylamino)methyl]-3-methyl-pyridin-2-y l]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]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 "N-[2-(1-tert-butoxyvinylamino)phenyl]-4-[5-[(cyclopropylme thylamino)methyl]-3-methyl-2-pyridyl]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/C30H36N4O2/c1-20-16-23(18-31-17-22-10-11-22)19-32 -28(20)24-12-14-25(15-13-24)29(35)34-27-9-7-6-8-26(27)33-21(2)36-30(3,4)5/h6-9 ,12-16,19,22,31,33H,2,10-11,17-18H2,1,3-5H3,(H,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BWWCQBJSAGHSNI-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 { 55, 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 "484.28382640" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H36N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CN=C1C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3NC(=C)OC(C)(C)C )CNCC4CC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CN=C1C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3NC(=C)OC(C)(C)C )CNCC4CC4" }, { 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 { 753, 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 "484.28382640" } }, 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 } } }