PC-Compounds ::= { { id { id cid 56844185 }, 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, 73, 74 }, element { f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 37, 37, 37, 38, 38, 39, 39 }, aid2 { 41, 15, 20, 22, 40, 10, 14, 15, 18, 19, 22, 20, 26, 59, 29, 40, 68, 11, 12, 42, 12, 43, 44, 45, 46, 16, 17, 20, 47, 48, 49, 50, 21, 18, 51, 52, 19, 53, 54, 55, 56, 57, 58, 23, 24, 25, 27, 60, 28, 61, 30, 31, 32, 33, 29, 62, 29, 63, 38, 64, 39, 65, 35, 66, 36, 67, 35, 36, 37, 69, 70, 40, 71, 72, 41, 73, 41, 74 }, order { single, double, double, 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, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 2, 10, 0 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 125263, 10, -4 }, { 120263, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 110879, 10, -4 }, { 126339, 10, -4 }, { 131089, 10, -4 }, { 125012, 10, -4 }, { 115513, 10, -4 }, { 6001, 10, -3 }, { 101042, 10, -4 }, { 92573, 10, -4 }, { 94842, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -8183, 10, -3 }, { 5317, 10, -3 }, { -1683, 10, -3 }, { -6683, 10, -3 }, { 2317, 10, -3 }, { 6817, 10, -3 }, { -5183, 10, -3 }, { -1683, 10, -3 }, { 3817, 10, -3 }, { 7317, 10, -3 }, { 7317, 10, -3 }, { 8183, 10, -3 }, { -3183, 10, -3 }, { 7317, 10, -3 }, { 5817, 10, -3 }, { -3683, 10, -3 }, { -3683, 10, -3 }, { -4683, 10, -3 }, { -4683, 10, -3 }, { -2183, 10, -3 }, { 5317, 10, -3 }, { -6183, 10, -3 }, { 4317, 10, -3 }, { 5817, 10, -3 }, { -6683, 10, -3 }, { -683, 10, -3 }, { 3817, 10, -3 }, { 5317, 10, -3 }, { 4317, 10, -3 }, { -6183, 10, -3 }, { -7683, 10, -3 }, { -183, 10, -3 }, { -183, 10, -3 }, { 1317, 10, -3 }, { 817, 10, -3 }, { 817, 10, -3 }, { 2317, 10, -3 }, { -6683, 10, -3 }, { -8183, 10, -3 }, { 2817, 10, -3 }, { -7683, 10, -3 }, { 77554, 10, -4 }, { 67064, 10, -4 }, { 7529, 10, -3 }, { 85815, 10, -4 }, { 85815, 10, -4 }, { -2873, 10, -3 }, { 78539, 10, -4 }, { 7627, 10, -3 }, { 678, 10, -2 }, { -31004, 10, -4 }, { -37907, 10, -4 }, { -37907, 10, -4 }, { -31004, 10, -4 }, { -45754, 10, -4 }, { -52656, 10, -4 }, { -52656, 10, -4 }, { -45754, 10, -4 }, { -1993, 10, -3 }, { 4007, 10, -3 }, { 6437, 10, -3 }, { 3197, 10, -3 }, { 5627, 10, -3 }, { -5563, 10, -3 }, { -7993, 10, -3 }, { -493, 10, -3 }, { -493, 10, -3 }, { 4127, 10, -3 }, { 1127, 10, -3 }, { 1127, 10, -3 }, { 28996, 10, -4 }, { 22093, 10, -4 }, { -6373, 10, -3 }, { -8803, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 23, 24, 25, 25, 26, 26, 27, 28, 30, 31, 32, 33, 34, 34, 38, 39 }, aid2 { 23, 24, 27, 28, 30, 31, 32, 33, 29, 29, 38, 39, 35, 36, 35, 36, 41, 41 } } } } } }, 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 { 926, 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 2 }, { 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 '00000371F07FB9000000000000000000000018000000000000003C60 C1000000000000015000001F00100000000D28C1980C32C083C000008802255250008200002502 000888010864C8082032C09591842108609600C8C9871C89809E08000000000000001000000000 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-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxo-et hyl]phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide" }, { 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-[4-[2-[4-[[cyclopropyl(methyl)amino]-oxomethyl]anilino]- 2-oxoethyl]phenyl]-1-[(4-fluorophenyl)-oxomethyl]-4-piperidinecarboxamide" }, { 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-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2 -oxoethyl]phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide" }, { 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-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoeth yl]phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide" }, { 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 "N-[4-[2-[[4-[cyclopropyl(methyl)carbamoyl]phenyl]amino]-2- oxidanylidene-ethyl]phenyl]-1-(4-fluorophenyl)carbonyl-piperidine-4-carboxamide" }, { 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-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-keto-e thyl]phenyl]-1-(4-fluorobenzoyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H33FN4O4/c1-36(28-14-15-28)31(40)23-6-12-26(13 -7-23)34-29(38)20-21-2-10-27(11-3-21)35-30(39)22-16-18-37(19-17-22)32(41)24-4- 8-25(33)9-5-24/h2-13,22,28H,14-20H2,1H3,(H,34,38)(H,35,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YPIKHPLSOGRBQQ-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 { 36, 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 "556.24858371" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H33FN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "556.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCN (CC4)C(=O)C5=CC=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCN (CC4)C(=O)C5=CC=C(C=C5)F" }, { 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 { 988, 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 "556.24858371" } }, count { heavy-atom 41, 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 } } }