PC-Compound ::= { id { id cid 2184078 }, 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 }, element { s, 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, 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, 1, 1, 1, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 2, 3, 5, 19, 6, 7, 8, 9, 10, 11, 12, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 13, 15, 14, 16, 14, 18, 17, 21, 38, 20, 39, 22, 41, 23, 40, 24, 25, 22, 42, 23, 43, 44, 45, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { double, double, 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, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 45274, 10, -4 }, { 55274, 10, -4 }, { 35274, 10, -4 }, { 45274, 10, -4 }, { 45274, 10, -4 }, { 45274, 10, -4 }, { 36613, 10, -4 }, { 53934, 10, -4 }, { 36613, 10, -4 }, { 53934, 10, -4 }, { 53364, 10, -4 }, { 37183, 10, -4 }, { 50274, 10, -4 }, { 40274, 10, -4 }, { 63518, 10, -4 }, { 27029, 10, -4 }, { 33424, 10, -4 }, { 57123, 10, -4 }, { 45274, 10, -4 }, { 2, 10, 0 }, { 70547, 10, -4 }, { 23219, 10, -4 }, { 67328, 10, -4 }, { 36613, 10, -4 }, { 53934, 10, -4 }, { 36613, 10, -4 }, { 53934, 10, -4 }, { 45274, 10, -4 }, { 50798, 10, -4 }, { 30508, 10, -4 }, { 34493, 10, -4 }, { 56054, 10, -4 }, { 6004, 10, -3 }, { 34493, 10, -4 }, { 30508, 10, -4 }, { 6004, 10, -3 }, { 56054, 10, -4 }, { 65365, 10, -4 }, { 25182, 10, -4 }, { 55139, 10, -4 }, { 35408, 10, -4 }, { 1394, 10, -3 }, { 76607, 10, -4 }, { 19088, 10, -4 }, { 71459, 10, -4 }, { 31244, 10, -4 }, { 59303, 10, -4 }, { 31244, 10, -4 }, { 59303, 10, -4 }, { 45274, 10, -4 } }, y { { 16618, 10, -4 }, { 16618, 10, -4 }, { 16618, 10, -4 }, { -13382, 10, -4 }, { 6618, 10, -4 }, { -23382, 10, -4 }, { -8382, 10, -4 }, { -8382, 10, -4 }, { 1618, 10, -4 }, { 1618, 10, -4 }, { -2926, 10, -3 }, { -2926, 10, -3 }, { -3877, 10, -3 }, { -3877, 10, -3 }, { -26938, 10, -4 }, { -26938, 10, -4 }, { -46618, 10, -4 }, { -46618, 10, -4 }, { 26618, 10, -4 }, { -34624, 10, -4 }, { -34624, 10, -4 }, { -44531, 10, -4 }, { -44531, 10, -4 }, { 31618, 10, -4 }, { 31618, 10, -4 }, { 41618, 10, -4 }, { 41618, 10, -4 }, { 46618, 10, -4 }, { -20567, 10, -4 }, { -7305, 10, -4 }, { -14208, 10, -4 }, { -14208, 10, -4 }, { -7305, 10, -4 }, { 7444, 10, -4 }, { 541, 10, -4 }, { 541, 10, -4 }, { 7444, 10, -4 }, { -21019, 10, -4 }, { -21019, 10, -4 }, { -52492, 10, -4 }, { -52492, 10, -4 }, { -33312, 10, -4 }, { -33312, 10, -4 }, { -49154, 10, -4 }, { -49154, 10, -4 }, { 28518, 10, -4 }, { 28518, 10, -4 }, { 44718, 10, -4 }, { 44718, 10, -4 }, { 52818, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 24, 25, 26, 27 }, aid2 { 13, 15, 14, 16, 18, 17, 21, 20, 22, 23, 24, 25, 22, 23, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 61, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B30004000000000000000000000000001800000003C60C1 000000000060015000001C04004000000C28C15804300183000002800220420070C20010200000 0888180804880860228091119420086080008888071080C00E8000000000100000000000000020 0001200009000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(benzenesulfonyl)-4-(9H-fluoren-9-yl)piperazine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(benzenesulfonyl)-4-(9H-fluoren-9-yl)piperazine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(benzenesulfonyl)-4-(9H-fluoren-9-yl)piperazine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(9H-fluoren-9-yl)-4-(phenylsulfonyl)piperazine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-besyl-4-(9H-fluoren-9-yl)piperazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C23H22N2O2S/c26-28(27,18-8-2-1-3-9-18)25-16-14-24(1 5-17-25)23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "BPRDZUCBLIONCH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 390140199, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C23H22N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 39049798, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)S(=O)(=O)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)S(=O)(=O)C5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 49, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 390140199, 10, -6 } } }, count { heavy-atom 28, 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 } }