PC-Compounds ::= { { id { id cid 16222096 }, 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 }, element { i, f, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 22, 24, 26, 10, 45, 18, 12, 13, 18, 11, 16, 38, 20, 25, 48, 11, 12, 13, 14, 31, 32, 33, 34, 35, 15, 36, 37, 17, 39, 40, 17, 41, 42, 43, 44, 19, 20, 21, 22, 23, 46, 24, 24, 47, 26, 27, 28, 29, 49, 30, 50, 30, 51 }, order { single, single, 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, single, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 14, bottom 10, below 31, parity counterclockwise, 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 }, conformers { { x { { 121847, 10, -4 }, { 104526, 10, -4 }, { 104526, 10, -4 }, { 87206, 10, -4 }, { 4639, 10, -3 }, { 69886, 10, -4 }, { 61225, 10, -4 }, { 3673, 10, -3 }, { 87206, 10, -4 }, { 48978, 10, -4 }, { 39318, 10, -4 }, { 51566, 10, -4 }, { 58637, 10, -4 }, { 32247, 10, -4 }, { 22588, 10, -4 }, { 27071, 10, -4 }, { 2, 10, 0 }, { 69886, 10, -4 }, { 78546, 10, -4 }, { 87206, 10, -4 }, { 78546, 10, -4 }, { 95866, 10, -4 }, { 87206, 10, -4 }, { 95866, 10, -4 }, { 95866, 10, -4 }, { 95866, 10, -4 }, { 104526, 10, -4 }, { 104526, 10, -4 }, { 113187, 10, -4 }, { 113187, 10, -4 }, { 41518, 10, -4 }, { 53171, 10, -4 }, { 45577, 10, -4 }, { 57032, 10, -4 }, { 64626, 10, -4 }, { 29627, 10, -4 }, { 37326, 10, -4 }, { 41114, 10, -4 }, { 16412, 10, -4 }, { 22048, 10, -4 }, { 29691, 10, -4 }, { 21992, 10, -4 }, { 16444, 10, -4 }, { 14381, 10, -4 }, { 50774, 10, -4 }, { 73176, 10, -4 }, { 87206, 10, -4 }, { 81837, 10, -4 }, { 104526, 10, -4 }, { 104526, 10, -4 }, { 118556, 10, -4 } }, y { { 28057, 10, -4 }, { -1943, 10, -4 }, { -21943, 10, -4 }, { 28057, 10, -4 }, { -23673, 10, -4 }, { 8057, 10, -4 }, { -6943, 10, -4 }, { -1766, 10, -4 }, { 8057, 10, -4 }, { -14014, 10, -4 }, { -11426, 10, -4 }, { -4355, 10, -4 }, { -16602, 10, -4 }, { -18497, 10, -4 }, { -15909, 10, -4 }, { 822, 10, -4 }, { -6249, 10, -4 }, { -1943, 10, -4 }, { -6943, 10, -4 }, { -1943, 10, -4 }, { -16943, 10, -4 }, { -6943, 10, -4 }, { -21943, 10, -4 }, { -16943, 10, -4 }, { 13057, 10, -4 }, { 23057, 10, -4 }, { 8057, 10, -4 }, { 28057, 10, -4 }, { 13057, 10, -4 }, { 23057, 10, -4 }, { -19636, 10, -4 }, { 1634, 10, -4 }, { -275, 10, -3 }, { -22591, 10, -4 }, { -18207, 10, -4 }, { -24116, 10, -4 }, { -22053, 10, -4 }, { 2618, 10, -4 }, { -16449, 10, -4 }, { -22085, 10, -4 }, { 6441, 10, -4 }, { 4378, 10, -4 }, { -1171, 10, -4 }, { -887, 10, -3 }, { -28057, 10, -4 }, { -20043, 10, -4 }, { -28143, 10, -4 }, { 11157, 10, -4 }, { 1857, 10, -4 }, { 34257, 10, -4 }, { 9957, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 19, 19, 20, 21, 22, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 31, 20, 21, 22, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 624, 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 7 }, { 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 3 }, { 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 4 }, { 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 '00000371E07B31800002000000000000000000005800000000003C60 80000000000000014000001F00300800000C6CC3980C30C083C002008802255250008200002502 000888810864C80A207AC0D591846188649600D8C9C798C8408E00000000000200000000000000 040000000000000000'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 "[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-[3-hydrox y-3-[(2S)-2-piperidyl]azetidin-1-yl]methanone" }, { 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 "[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy -3-[(2S)-2-piperidinyl]-1-azetidinyl]methanone" }, { 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 "[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy -3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone" }, { 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 "[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy -3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone" }, { 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 "[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino ]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone" }, { 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 "[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-[3-hydrox y-3-[(2S)-2-piperidyl]azetidin-1-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4 -12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H ,1-3,8,10-11H2/t17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BSMCAPRUBJMWDF-KRWDZBQOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 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 "531.06306" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H21F3IN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "531.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4) I)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C( C=C4)I)F)O" }, { 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 { 646, 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 "531.06306" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }