PC-Compounds ::= { { id { id cid 16362 }, 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 }, element { f, f, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 34, 16, 10, 11, 12, 7, 14, 16, 16, 18, 51, 8, 9, 35, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 13, 44, 45, 15, 46, 47, 18, 19, 17, 48, 49, 20, 21, 50, 22, 23, 52, 25, 27, 26, 28, 24, 53, 24, 54, 55, 29, 56, 30, 57, 31, 58, 32, 59, 33, 60, 34, 61, 33, 62, 34, 63 }, order { 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, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, 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, 63 }, conformers { { x { { 94312, 10, -4 }, { 1086, 10, -2 }, { 62619, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 59209, 10, -4 }, { 68994, 10, -4 }, { 3732, 10, -3 }, { 72101, 10, -4 }, { 52619, 10, -4 }, { 81886, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 84993, 10, -4 }, { 88564, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 78314, 10, -4 }, { 98349, 10, -4 }, { 94778, 10, -4 }, { 85458, 10, -4 }, { 81421, 10, -4 }, { 105028, 10, -4 }, { 97884, 10, -4 }, { 92136, 10, -4 }, { 91206, 10, -4 }, { 101921, 10, -4 }, { 5403, 10, -3 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 46112, 10, -4 }, { 40179, 10, -4 }, { 6825, 10, -3 }, { 66607, 10, -4 }, { 59004, 10, -4 }, { 53071, 10, -4 }, { 692, 10, -2 }, { 75132, 10, -4 }, { 71895, 10, -4 }, { 65963, 10, -4 }, { 7996, 10, -3 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 72247, 10, -4 }, { 100276, 10, -4 }, { 98918, 10, -4 }, { 79391, 10, -4 }, { 7728, 10, -3 }, { 111095, 10, -4 }, { 103951, 10, -4 }, { 9021, 10, -3 } }, y { { 5583, 10, -3 }, { -11963, 10, -4 }, { -41889, 10, -4 }, { -5326, 10, -4 }, { -33842, 10, -4 }, { -49936, 10, -4 }, { -24336, 10, -4 }, { -16893, 10, -4 }, { -22274, 10, -4 }, { -7388, 10, -4 }, { -12769, 10, -4 }, { 4179, 10, -4 }, { 6241, 10, -4 }, { -36889, 10, -4 }, { 15747, 10, -4 }, { -41889, 10, -4 }, { 17809, 10, -4 }, { -46889, 10, -4 }, { -31889, 10, -4 }, { 27314, 10, -4 }, { 10366, 10, -4 }, { -51889, 10, -4 }, { -36889, 10, -4 }, { -46889, 10, -4 }, { 34757, 10, -4 }, { 12428, 10, -4 }, { 29376, 10, -4 }, { 861, 10, -4 }, { 44262, 10, -4 }, { 4985, 10, -4 }, { 38881, 10, -4 }, { -6583, 10, -4 }, { 46324, 10, -4 }, { -452, 10, -3 }, { -28951, 10, -4 }, { -13973, 10, -4 }, { -21772, 10, -4 }, { -28471, 10, -4 }, { -23148, 10, -4 }, { -1192, 10, -4 }, { -6515, 10, -4 }, { -15689, 10, -4 }, { -789, 10, -3 }, { 10376, 10, -4 }, { 5053, 10, -4 }, { 45, 10, -4 }, { 5368, 10, -4 }, { 21943, 10, -4 }, { 1662, 10, -3 }, { 11916, 10, -4 }, { -5583, 10, -3 }, { -25689, 10, -4 }, { -58089, 10, -4 }, { -33789, 10, -4 }, { -49989, 10, -4 }, { 33478, 10, -4 }, { 18321, 10, -4 }, { 24761, 10, -4 }, { -418, 10, -4 }, { 48877, 10, -4 }, { 6263, 10, -4 }, { 4016, 10, -3 }, { -12476, 10, -4 } }, style { annotation { aromatic, 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, 14, 14, 18, 19, 20, 20, 21, 21, 22, 23, 25, 26, 27, 28, 29, 30, 31, 32 }, aid2 { 14, 16, 16, 18, 18, 19, 22, 23, 25, 27, 26, 28, 24, 24, 29, 30, 31, 32, 33, 34, 33, 34 } } } } } }, 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 { 632, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 7 }, { 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 '00000371E07B21800000000000000000000000000001600000003C60 C1000000000058015000001F00100000000D28C1180C31C083C000008802244250008200002102 00088800087488886022C0D191942008689602C8C8271080C00E80000000000000200000000000 000040000000000000'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 "3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]-1H-benzim idazol-2-one" }, { 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 "3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-1H-benz imidazol-2-one" }, { 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 "3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benz imidazol-2-one" }, { 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 "3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benz imidazol-2-one" }, { 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 "3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]-1H-benzim idazol-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23( 30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5 -14,24-25H,3-4,15-19H2,(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YVUQSNJEYSNKRX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 63, 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 "461.22786888" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H29F2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C= C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)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 "2021.10.14" }, value fval { 356, 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 "461.22786888" } }, count { heavy-atom 34, 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 } } }