PC-Compounds ::= { { id { id cid 23724216 }, 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 }, element { f, o, o, o, o, 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, 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, 2, 3, 3, 4, 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, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 21, 32, 59, 33, 60, 32, 33, 8, 9, 12, 10, 11, 13, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 15, 42, 16, 43, 44, 17, 19, 18, 20, 21, 22, 23, 45, 24, 46, 25, 47, 26, 48, 29, 30, 49, 27, 50, 28, 51, 27, 52, 28, 53, 54, 55, 31, 56, 31, 57, 58, 33 }, order { single, single, single, 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, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, 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 }, conformers { { x { { 10539, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 10539, 10, -3 }, { 62089, 10, -4 }, { 11405, 10, -3 }, { 62089, 10, -4 }, { 11405, 10, -3 }, { 11405, 10, -3 }, { 10539, 10, -3 }, { 11405, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 73304, 10, -4 }, { 77289, 10, -4 }, { 9885, 10, -3 }, { 102836, 10, -4 }, { 77289, 10, -4 }, { 73304, 10, -4 }, { 102836, 10, -4 }, { 9885, 10, -3 }, { 8807, 10, -3 }, { 85949, 10, -4 }, { 81964, 10, -4 }, { 84779, 10, -4 }, { 9136, 10, -3 }, { 70749, 10, -4 }, { 10539, 10, -3 }, { 9136, 10, -3 }, { 70749, 10, -4 }, { 10539, 10, -3 }, { 5672, 10, -3 }, { 11942, 10, -3 }, { 5672, 10, -3 }, { 11942, 10, -3 }, { 11942, 10, -3 }, { 10539, 10, -3 }, { 11942, 10, -3 }, { 0, 10, 0 }, { 3672, 10, -3 } }, y { { 562, 10, -2 }, { 487, 10, -2 }, { 437, 10, -2 }, { 337, 10, -2 }, { 587, 10, -2 }, { 362, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 262, 10, -2 }, { 662, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 712, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 812, 10, -2 }, { 437, 10, -2 }, { 487, 10, -2 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 2, 10, 0 }, { 72026, 10, -4 }, { 65123, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 324, 10, -2 }, { 324, 10, -2 }, { 843, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 681, 10, -2 }, { 924, 10, -2 }, { 843, 10, -2 }, { 456, 10, -2 }, { 468, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 29, 30 }, aid2 { 17, 19, 18, 20, 21, 22, 23, 24, 25, 26, 29, 30, 27, 28, 27, 28, 31, 31 } } } } } }, 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 { 476, 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371E07B39000000000000000000000000000000000000003C60 C1000000000000015000001F00000800000C28C1980C300883000200880220D208028200002000 000888004804880960228091119420086080008988071080C00E00000000000000000000000000 000000000000000000'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 "1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid" }, { 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 "1-(diphenylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;ox alic acid" }, { 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 "1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid" }, { 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 "1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid" }, { 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 "1-(diphenylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;et hanedioic acid" }, { 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 "1-benzhydryl-4-(2-fluorobenzyl)piperazine;oxalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H25FN2.C2H2O4/c25-23-14-8-7-13-22(23)19-26-15- 17-27(18-16-26)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,24H,15- 19H2;(H,3,4)(H,5,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NHAMBKFTZPQBLY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.19548551" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27FN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC2=CC=CC=C2F)C(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(= O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC2=CC=CC=C2F)C(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(= O)O)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 { 811, 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 "450.19548551" } }, count { heavy-atom 33, 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 2, tautomers -1 } } }