PC-Compounds ::= { { id { id cid 16191365 }, 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 }, element { f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 29, 31, 15, 16, 10, 13, 15, 16, 23, 46, 20, 26, 51, 9, 10, 12, 32, 11, 33, 34, 35, 36, 13, 37, 38, 14, 39, 40, 41, 42, 16, 43, 44, 17, 18, 19, 20, 45, 22, 47, 21, 22, 24, 48, 25, 49, 50, 26, 52, 27, 28, 53, 29, 54, 30, 55, 31, 31, 56 }, order { single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 32, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 124725, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 124725, 10, -4 }, { 45981, 10, -4 }, { 130561, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 66592, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 106603, 10, -4 }, { 49272, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 126651, 10, -4 }, { 126651, 10, -4 }, { 136761, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 5, 10, 0 }, { 4, 10, 0 }, { -5, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { -38047, 10, -4 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -1, 10, 0 }, { -4, 10, 0 }, { -5, 10, -1 }, { -4, 10, 0 }, { 5, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -21953, 10, -4 }, { 25, 10, -1 }, { -3, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { -169, 10, -2 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -462, 10, -2 }, { 69, 10, -2 }, { -219, 10, -2 }, { -138, 10, -2 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -4394, 10, -3 }, { -16059, 10, -4 }, { -3, 10, 0 }, { 381, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 17, 17, 18, 19, 20, 21, 21, 24, 25, 25, 27, 28, 29, 30 }, aid2 { 20, 26, 12, 18, 19, 20, 22, 21, 22, 24, 26, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 634, 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 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 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 '00000371E07B31800000000000000000000000000001600000003C60 8000000000005801F400001F00100000000D08C19E0C3CC0F3C99000A803357754008280203502 2008D9A13864D80820F2C09591842108609600C8C9871C89C08E40000040000200008000008000 040000000000000000'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-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl) -3-piperidyl]propanamide" }, { 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-[(3,4-difluorophenyl)methyl]-3-[1-[1H-indol-6-yl(oxo)met hyl]-3-piperidinyl]propanamide" }, { 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-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indo le-6-carbonyl)piperidin-3-yl]propanamide" }, { 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-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl) piperidin-3-yl]propanamide" }, { 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-[[3,4-bis(fluoranyl)phenyl]methyl]-3-[1-(1H-indol-6-ylca rbonyl)piperidin-3-yl]propanamide" }, { 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-(3,4-difluorobenzyl)-3-[1-(1H-indole-6-carbonyl)-3-piper idyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25F2N3O2/c25-20-7-3-17(12-21(20)26)14-28-23(3 0)8-4-16-2-1-11-29(15-16)24(31)19-6-5-18-9-10-27-22(18)13-19/h3,5-7,9-10,12-13 ,16,27H,1-2,4,8,11,14-15H2,(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GETVXSKGUFBOGE-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 "425.19148337" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25F2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)C2=CC3=C(C=C2)C=CN3)CCC(=O)NCC4=CC(=C(C=C4 )F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)C2=CC3=C(C=C2)C=CN3)CCC(=O)NCC4=CC(=C(C=C4 )F)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 { 652, 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 "425.19148337" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }