PC-Compounds ::= { { id { id cid 69851938 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 20, 26, 29, 36, 67, 36, 13, 14, 16, 16, 19, 20, 23, 54, 31, 33, 33, 36, 66, 11, 12, 15, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 46, 47, 48, 17, 18, 20, 21, 49, 21, 22, 50, 51, 52, 53, 24, 25, 27, 55, 28, 56, 27, 28, 57, 58, 30, 59, 60, 31, 61, 62, 32, 34, 63, 35, 35, 64, 65 }, order { double, single, single, single, single, double, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 115263, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 137953, 10, -4 }, { 117817, 10, -4 }, { 121803, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 147349, 10, -4 }, { 143364, 10, -4 }, { 126383, 10, -4 }, { 132583, 10, -4 }, { 138783, 10, -4 }, { 118554, 10, -4 }, { 132583, 10, -4 }, { 153004, 10, -4 }, { 155273, 10, -4 }, { 146804, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 } }, y { { -655, 10, -3 }, { -1155, 10, -3 }, { 3345, 10, -3 }, { 1845, 10, -3 }, { -655, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { 345, 10, -3 }, { 1845, 10, -3 }, { -2655, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { -1155, 10, -3 }, { -1155, 10, -3 }, { -3655, 10, -3 }, { 345, 10, -3 }, { 845, 10, -3 }, { 1845, 10, -3 }, { 1845, 10, -3 }, { 345, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { 345, 10, -3 }, { 845, 10, -3 }, { -655, 10, -3 }, { -655, 10, -3 }, { 345, 10, -3 }, { -1155, 10, -3 }, { -655, 10, -3 }, { -1155, 10, -3 }, { -655, 10, -3 }, { -1155, 10, -3 }, { 845, 10, -3 }, { -655, 10, -3 }, { 345, 10, -3 }, { 2345, 10, -3 }, { -2965, 10, -3 }, { -20473, 10, -4 }, { -27376, 10, -4 }, { -27376, 10, -4 }, { -20473, 10, -4 }, { -5724, 10, -4 }, { -12627, 10, -4 }, { -12627, 10, -4 }, { -5724, 10, -4 }, { -3655, 10, -3 }, { -4275, 10, -3 }, { -3655, 10, -3 }, { 2155, 10, -3 }, { 2965, 10, -3 }, { 18081, 10, -4 }, { 2655, 10, -3 }, { 28819, 10, -4 }, { 1465, 10, -3 }, { 1465, 10, -3 }, { -965, 10, -3 }, { 655, 10, -3 }, { -1775, 10, -3 }, { -1801, 10, -4 }, { -1801, 10, -4 }, { -163, 10, -2 }, { -163, 10, -2 }, { -1775, 10, -3 }, { -965, 10, -3 }, { 655, 10, -3 }, { 2155, 10, -3 }, { 3655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 16, 17, 18, 19, 23, 23, 24, 25, 26, 26, 31, 32, 33, 34 }, aid2 { 16, 19, 31, 33, 17, 18, 21, 21, 24, 25, 27, 28, 27, 28, 32, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 708, 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 7 }, { 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 8 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C58 B100000000000001F000001E00100800000D0CE19E0633FE93C81600A80327727C008288292522 200998213E6CD98C26FAC4FD9B8639A8EED513C8E9E7B8C9201E00400000000000000080000000 000000000000000000'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 "[6-[2-[4-[[6-methyl-2-(4-methyl-1-piperidyl)pyridine-3-car bonyl]amino]phenoxy]ethyl]-2-pyridyl]carbamic acid" }, { 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 "[6-[2-[4-[[[6-methyl-2-(4-methyl-1-piperidinyl)-3-pyridiny l]-oxomethyl]amino]phenoxy]ethyl]-2-pyridinyl]carbamic acid" }, { 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 "[6-[2-[4-[[6-methyl-2-(4-methylpiperidin-1-yl)pyridine-3-c arbonyl]amino]phenoxy]ethyl]pyridin-2-yl]carbamic acid" }, { 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 "[6-[2-[4-[[6-methyl-2-(4-methylpiperidin-1-yl)pyridine-3-c arbonyl]amino]phenoxy]ethyl]pyridin-2-yl]carbamic acid" }, { 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 "[6-[2-[4-[[6-methyl-2-(4-methylpiperidin-1-yl)pyridin-3-yl ]carbonylamino]phenoxy]ethyl]pyridin-2-yl]carbamic acid" }, { 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 "[6-[2-[4-[[6-methyl-2-(4-methylpiperidino)nicotinoyl]amino ]phenoxy]ethyl]-2-pyridyl]carbamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H31N5O4/c1-18-12-15-32(16-13-18)25-23(11-6-19( 2)28-25)26(33)30-21-7-9-22(10-8-21)36-17-14-20-4-3-5-24(29-20)31-27(34)35/h3-1 1,18H,12-17H2,1-2H3,(H,29,31)(H,30,33)(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 "OMELKDXDPDYQGM-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 { 43, 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 "489.23760449" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H31N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "489.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C2=C(C=CC(=N2)C)C(=O)NC3=CC=C(C=C3)OCCC4=NC(=CC =C4)NC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C2=C(C=CC(=N2)C)C(=O)NC3=CC=C(C=C3)OCCC4=NC(=CC =C4)NC(=O)O" }, { 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 { 117, 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 "489.23760449" } }, 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 } } }