PC-Compounds ::= { { id { id cid 6602529 }, 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 }, element { cl, o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 61, 17, 18, 25, 31, 8, 9, 16, 12, 18, 47, 17, 20, 48, 10, 13, 32, 11, 14, 33, 12, 34, 35, 12, 36, 37, 38, 15, 39, 40, 15, 41, 42, 43, 44, 17, 45, 46, 19, 21, 22, 23, 24, 25, 49, 26, 50, 28, 51, 29, 52, 27, 27, 53, 54, 30, 55, 30, 56, 57, 58, 59, 60 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 14, below 33, parity any, type tetrahedral } }, 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 }, conformers { { x { { 129247, 10, -4 }, { 86194, 10, -4 }, { 56998, 10, -4 }, { 15223, 10, -4 }, { 76194, 10, -4 }, { 51074, 10, -4 }, { 71194, 10, -4 }, { 8356, 10, -3 }, { 80972, 10, -4 }, { 63228, 10, -4 }, { 68762, 10, -4 }, { 60471, 10, -4 }, { 97876, 10, -4 }, { 93689, 10, -4 }, { 10146, 10, -3 }, { 71194, 10, -4 }, { 76194, 10, -4 }, { 49338, 10, -4 }, { 39941, 10, -4 }, { 76194, 10, -4 }, { 3228, 10, -3 }, { 38204, 10, -4 }, { 71194, 10, -4 }, { 86194, 10, -4 }, { 22884, 10, -4 }, { 28807, 10, -4 }, { 21147, 10, -4 }, { 76194, 10, -4 }, { 91194, 10, -4 }, { 86194, 10, -4 }, { 5826, 10, -4 }, { 83605, 10, -4 }, { 81152, 10, -4 }, { 63177, 10, -4 }, { 57084, 10, -4 }, { 64703, 10, -4 }, { 72928, 10, -4 }, { 55937, 10, -4 }, { 103955, 10, -4 }, { 97686, 10, -4 }, { 89843, 10, -4 }, { 98098, 10, -4 }, { 104837, 10, -4 }, { 106984, 10, -4 }, { 66444, 10, -4 }, { 66444, 10, -4 }, { 46325, 10, -4 }, { 64994, 10, -4 }, { 33357, 10, -4 }, { 42954, 10, -4 }, { 64994, 10, -4 }, { 89294, 10, -4 }, { 27731, 10, -4 }, { 15321, 10, -4 }, { 73094, 10, -4 }, { 97394, 10, -4 }, { 89294, 10, -4 }, { 3706, 10, -4 }, { 0, 10, 0 }, { 7947, 10, -4 }, { 139247, 10, -4 } }, y { { 55189, 10, -4 }, { 75933, 10, -4 }, { 16366, 10, -4 }, { 2881, 10, -3 }, { 58613, 10, -4 }, { 32642, 10, -4 }, { 84593, 10, -4 }, { 48787, 10, -4 }, { 39127, 10, -4 }, { 45675, 10, -4 }, { 30471, 10, -4 }, { 36063, 10, -4 }, { 4681, 10, -3 }, { 31181, 10, -4 }, { 37474, 10, -4 }, { 67273, 10, -4 }, { 75933, 10, -4 }, { 22794, 10, -4 }, { 19374, 10, -4 }, { 93254, 10, -4 }, { 25802, 10, -4 }, { 9526, 10, -4 }, { 101914, 10, -4 }, { 93254, 10, -4 }, { 22382, 10, -4 }, { 6106, 10, -4 }, { 12534, 10, -4 }, { 110574, 10, -4 }, { 101914, 10, -4 }, { 110574, 10, -4 }, { 25389, 10, -4 }, { 42587, 10, -4 }, { 3293, 10, -3 }, { 51875, 10, -4 }, { 46513, 10, -4 }, { 25784, 10, -4 }, { 25879, 10, -4 }, { 40291, 10, -4 }, { 48033, 10, -4 }, { 53007, 10, -4 }, { 26317, 10, -4 }, { 26822, 10, -4 }, { 32274, 10, -4 }, { 40289, 10, -4 }, { 71258, 10, -4 }, { 63288, 10, -4 }, { 36628, 10, -4 }, { 84593, 10, -4 }, { 31908, 10, -4 }, { 5541, 10, -4 }, { 101914, 10, -4 }, { 87884, 10, -4 }, { 0, 10, 0 }, { 10413, 10, -4 }, { 115944, 10, -4 }, { 101914, 10, -4 }, { 115944, 10, -4 }, { 31216, 10, -4 }, { 23269, 10, -4 }, { 19563, 10, -4 }, { 55189, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 13, 14, 21, 22, 23, 24, 25, 26, 28, 29, 27, 27, 30, 30 } } } } } }, 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 { 578, 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 '00000371E07B30000400000000000000000000000000000000003C78 81000000180000014000001E00100000000C2CC1980632C683C004008802255250008208002522 000888818E6CC80C6632C4F5BB94312864D611C8E987BAC8908E00000100000000000000020000 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 "N-[9-(2-anilino-2-oxo-ethyl)-9-azabicyclo[3.3.1]nonan-3-yl ]-3-methoxy-benzamide;hydrochloride" }, { 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 "N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl] -3-methoxybenzamide;hydrochloride" }, { 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 "N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nona n-3-yl]-3-methoxybenzamide;hydrochloride" }, { 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 "N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl] -3-methoxybenzamide;hydrochloride" }, { 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-methoxy-N-[9-(2-oxidanylidene-2-phenylazanyl-ethyl)-9-az abicyclo[3.3.1]nonan-3-yl]benzamide;hydrochloride" }, { 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-[9-(2-anilino-2-keto-ethyl)-9-azabicyclo[3.3.1]nonan-3-y l]-3-methoxy-benzamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H29N3O3.ClH/c1-30-22-12-5-7-17(13-22)24(29)26- 19-14-20-10-6-11-21(15-19)27(20)16-23(28)25-18-8-3-2-4-9-18;/h2-5,7-9,12-13,19 -21H,6,10-11,14-16H2,1H3,(H,25,28)(H,26,29);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GKXDMFIXVDWJCS-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.1975695" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H30ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C(=O)NC2CC3CCCC(C2)N3CC(=O)NC4=CC=CC=C4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C(=O)NC2CC3CCCC(C2)N3CC(=O)NC4=CC=CC=C4.Cl" }, { 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 { 707, 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 "443.1975695" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }