PC-Compounds ::= { { id { id cid 10366136 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 30, 30, 31, 32, 33 }, aid2 { 9, 10, 11, 21, 16, 17, 18, 12, 52, 53, 19, 23, 23, 25, 33, 28, 33, 9, 10, 11, 13, 34, 35, 36, 37, 38, 39, 14, 15, 40, 45, 46, 47, 16, 41, 42, 17, 43, 44, 48, 49, 50, 51, 19, 20, 22, 24, 54, 26, 29, 27, 30, 32, 27, 55, 28, 31, 28, 56, 57, 31, 58, 32, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 127153, 10, -4 }, { 102414, 10, -4 }, { 29176, 10, -4 }, { 29523, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 7473, 10, -3 }, { 115306, 10, -4 }, { 125091, 10, -4 }, { 117368, 10, -4 }, { 105521, 10, -4 }, { 29408, 10, -4 }, { 113243, 10, -4 }, { 2069, 10, -3 }, { 38009, 10, -4 }, { 20574, 10, -4 }, { 37894, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 92629, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 73059, 10, -4 }, { 89522, 10, -4 }, { 29061, 10, -4 }, { 79737, 10, -4 }, { 8595, 10, -3 }, { 4666, 10, -3 }, { 76165, 10, -4 }, { 55321, 10, -4 }, { 65011, 10, -4 }, { 131157, 10, -4 }, { 123812, 10, -4 }, { 111301, 10, -4 }, { 118646, 10, -4 }, { 105315, 10, -4 }, { 99382, 10, -4 }, { 24074, 10, -4 }, { 14572, 10, -4 }, { 18637, 10, -4 }, { 40197, 10, -4 }, { 44102, 10, -4 }, { 11931, 10, -3 }, { 111965, 10, -4 }, { 107177, 10, -4 }, { 18387, 10, -4 }, { 14482, 10, -4 }, { 44012, 10, -4 }, { 39947, 10, -4 }, { 2419, 10, -3 }, { 34928, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 93663, 10, -4 }, { 29132, 10, -4 }, { 87876, 10, -4 }, { 4666, 10, -3 }, { 72025, 10, -4 }, { 6069, 10, -3 }, { 60397, 10, -4 } }, y { { 2004, 10, -3 }, { 16196, 10, -4 }, { -4388, 10, -4 }, { -34386, 10, -4 }, { 5958, 10, -4 }, { 5958, 10, -4 }, { -6021, 10, -4 }, { 27763, 10, -4 }, { 29825, 10, -4 }, { 17978, 10, -4 }, { 25701, 10, -4 }, { -24387, 10, -4 }, { 37548, 10, -4 }, { -19487, 10, -4 }, { -19287, 10, -4 }, { -9488, 10, -4 }, { -9288, 10, -4 }, { 5611, 10, -4 }, { 10958, 10, -4 }, { 1075, 10, -3 }, { 14133, 10, -4 }, { 20958, 10, -4 }, { 10958, 10, -4 }, { 21166, 10, -4 }, { 10009, 10, -4 }, { 4628, 10, -4 }, { 26304, 10, -4 }, { 2566, 10, -4 }, { 21576, 10, -4 }, { 25958, 10, -4 }, { 19514, 10, -4 }, { 20958, 10, -4 }, { -3929, 10, -4 }, { 31104, 10, -4 }, { 35892, 10, -4 }, { 16699, 10, -4 }, { 11911, 10, -4 }, { 31897, 10, -4 }, { 26574, 10, -4 }, { -27549, 10, -4 }, { -18481, 10, -4 }, { -25338, 10, -4 }, { -25088, 10, -4 }, { -1814, 10, -3 }, { 38826, 10, -4 }, { 43615, 10, -4 }, { 36269, 10, -4 }, { -3687, 10, -4 }, { -10635, 10, -4 }, { -10294, 10, -4 }, { -3437, 10, -4 }, { -37548, 10, -4 }, { -37424, 10, -4 }, { 7629, 10, -4 }, { 24287, 10, -4 }, { 13, 10, -4 }, { 32504, 10, -4 }, { 2747, 10, -3 }, { 32158, 10, -4 }, { 24129, 10, -4 }, { 24058, 10, -4 }, { -807, 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 }, aid1 { 5, 5, 6, 6, 7, 7, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 29, 30 }, aid2 { 19, 23, 25, 33, 28, 33, 19, 20, 22, 24, 26, 29, 27, 30, 32, 27, 28, 31, 28, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 667, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000004801600000003C78 81000000000058B1FE00001E00100000000E2CE19E0637F6F74C1400A0032663640082882D3132 A009D8A03E7C988C6EE2C4F99B963828EFD01BC8E827B0D0830E00400042000200200080008400 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]-8 -quinolyl]piperidin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[5-[(3-methyl-3-oxetanyl)methoxy]-1-benzimidazolyl]-8 -quinolinyl]-4-piperidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]qu inolin-8-yl]piperidin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]qu inolin-8-yl]piperidin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]qu inolin-8-yl]piperidin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]- 8-quinolyl]-4-piperidyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(1 3-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13 ,17,19H,9-12,14-16,27H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DYNHJHQFHQTFTP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.23212518" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H29N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6) N)C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6) N)C=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 784, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.23212518" } }, count { heavy-atom 33, 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 } } }