PC-Compounds ::= { { id { id cid 68777101 }, 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 }, 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, 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, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 27, 7, 13, 39, 13, 20, 5, 15, 44, 16, 27, 51, 52, 8, 9, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 14, 15, 16, 17, 19, 18, 40, 41, 21, 42, 43, 20, 45, 46, 22, 23, 24, 47, 25, 48, 26, 27, 26, 49, 50 }, order { double, single, 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 60066, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 69939, 10, -4 }, { 64103, 10, -4 }, { 72958, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 76995, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80102, 10, -4 }, { 73423, 10, -4 }, { 89887, 10, -4 }, { 7653, 10, -3 }, { 92993, 10, -4 }, { 86315, 10, -4 }, { 69851, 10, -4 }, { 3732, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 5135, 10, -3 }, { 67004, 10, -4 }, { 61072, 10, -4 }, { 77201, 10, -4 }, { 83133, 10, -4 }, { 76139, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 67356, 10, -4 }, { 94027, 10, -4 }, { 9906, 10, -3 }, { 88241, 10, -4 }, { 68817, 10, -4 }, { 79025, 10, -4 } }, y { { 22634, 10, -4 }, { -8816, 10, -4 }, { -23816, 10, -4 }, { -28816, 10, -4 }, { -36863, 10, -4 }, { 34201, 10, -4 }, { -3816, 10, -4 }, { 6184, 10, -4 }, { -8816, 10, -4 }, { 11184, 10, -4 }, { -3816, 10, -4 }, { 6184, 10, -4 }, { -18816, 10, -4 }, { -23816, 10, -4 }, { -20768, 10, -4 }, { -33816, 10, -4 }, { -11263, 10, -4 }, { -9201, 10, -4 }, { -38816, 10, -4 }, { -33816, 10, -4 }, { 304, 10, -4 }, { 7747, 10, -4 }, { 2367, 10, -4 }, { 17253, 10, -4 }, { 11872, 10, -4 }, { 19315, 10, -4 }, { 24696, 10, -4 }, { -10016, 10, -4 }, { 5108, 10, -4 }, { 12011, 10, -4 }, { -13565, 10, -4 }, { -13565, 10, -4 }, { 15934, 10, -4 }, { 15934, 10, -4 }, { -2739, 10, -4 }, { -9642, 10, -4 }, { 12011, 10, -4 }, { 5108, 10, -4 }, { -5716, 10, -4 }, { -5066, 10, -4 }, { -1039, 10, -3 }, { -15397, 10, -4 }, { -10074, 10, -4 }, { -28816, 10, -4 }, { -45016, 10, -4 }, { -36916, 10, -4 }, { 6469, 10, -4 }, { -2248, 10, -4 }, { 1315, 10, -3 }, { 25208, 10, -4 }, { 38816, 10, -4 }, { 35479, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 13, 14, 14, 16, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 13, 20, 5, 15, 16, 14, 15, 16, 19, 20, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 495, 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 8000000000005801FC00001E00180000000C28C19E043DF0F2EB1000AA03377774009284293502 2019F9A13864D88820F2C0DDD184A508689802C8C9A71888C08E00000200000000000000040000 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 "3-[2-[4-(cyclohexylamino)-2H-pyrazolo[4,3-c]pyridin-3-yl]e thyl]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 "3-[2-[4-(cyclohexylamino)-2H-pyrazolo[4,3-c]pyridin-3-yl]e thyl]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 "3-[2-[4-(cyclohexylamino)-2H-pyrazolo[4,3-c]pyridin -3-yl]ethyl]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 "3-[2-[4-(cyclohexylamino)-2H-pyrazolo[4,3-c]pyridin-3-yl]e thyl]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 "3-[2-[4-(cyclohexylamino)-2H-pyrazolo[4,3-c]pyridin-3-yl]e thyl]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 "3-[2-[4-(cyclohexylamino)-2H-pyrazolo[4,3-c]pyridin-3-yl]e thyl]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/C21H25N5O/c22-20(27)15-6-4-5-14(13-15)9-10-17-19- 18(26-25-17)11-12-23-21(19)24-16-7-2-1-3-8-16/h4-6,11-13,16H,1-3,7-10H2,(H2,22 ,27)(H,23,24)(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CUTPFUOFKSTIFF-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 { 37, 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 "363.20591044" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "363.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)NC2=NC=CC3=NNC(=C32)CCC4=CC(=CC=C4)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)NC2=NC=CC3=NNC(=C32)CCC4=CC(=CC=C4)C(=O)N" }, { 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 "363.20591044" } }, count { heavy-atom 27, 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 } } }