PC-Compounds ::= { { id { id cid 70660576 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 28, 51, 28, 4, 7, 12, 30, 5, 6, 9, 10, 8, 31, 32, 10, 13, 11, 33, 34, 11, 14, 35, 15, 16, 17, 18, 19, 20, 36, 21, 37, 22, 38, 23, 39, 25, 40, 26, 41, 21, 42, 43, 24, 28, 24, 44, 45, 27, 46, 27, 47, 29, 48, 49, 50 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 12, below 30, 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 }, conformers { { x { { 69873, 10, -4 }, { 82765, 10, -4 }, { 65836, 10, -4 }, { 75298, 10, -4 }, { 75298, 10, -4 }, { 83958, 10, -4 }, { 6, 10, 0 }, { 92619, 10, -4 }, { 83958, 10, -4 }, { 65836, 10, -4 }, { 92619, 10, -4 }, { 6273, 10, -3 }, { 5, 10, 0 }, { 83798, 10, -4 }, { 101719, 10, -4 }, { 69408, 10, -4 }, { 52944, 10, -4 }, { 45, 10, -1 }, { 45, 10, -1 }, { 92778, 10, -4 }, { 101799, 10, -4 }, { 66301, 10, -4 }, { 49838, 10, -4 }, { 56516, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 7298, 10, -3 }, { 2, 10, 0 }, { 59711, 10, -4 }, { 79973, 10, -4 }, { 87944, 10, -4 }, { 94739, 10, -4 }, { 98725, 10, -4 }, { 6391, 10, -3 }, { 78393, 10, -4 }, { 107052, 10, -4 }, { 75475, 10, -4 }, { 48804, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 92754, 10, -4 }, { 10718, 10, -3 }, { 43771, 10, -4 }, { 5459, 10, -3 }, { 319, 10, -2 }, { 319, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 74014, 10, -4 } }, y { { -36264, 10, -4 }, { -24696, 10, -4 }, { 7138, 10, -4 }, { 10186, 10, -4 }, { 20186, 10, -4 }, { 5186, 10, -4 }, { 15186, 10, -4 }, { 10186, 10, -4 }, { 25186, 10, -4 }, { 23233, 10, -4 }, { 20186, 10, -4 }, { -2367, 10, -4 }, { 15186, 10, -4 }, { 35601, 10, -4 }, { 25254, 10, -4 }, { -981, 10, -3 }, { -4429, 10, -4 }, { 6525, 10, -4 }, { 23846, 10, -4 }, { 40878, 10, -4 }, { 3567, 10, -3 }, { -19315, 10, -4 }, { -13934, 10, -4 }, { -21377, 10, -4 }, { 6525, 10, -4 }, { 23846, 10, -4 }, { 15186, 10, -4 }, { -26758, 10, -4 }, { 15186, 10, -4 }, { 6176, 10, -4 }, { 436, 10, -4 }, { 436, 10, -4 }, { 4359, 10, -4 }, { 11262, 10, -4 }, { 29126, 10, -4 }, { 38638, 10, -4 }, { 22092, 10, -4 }, { -8531, 10, -4 }, { 185, 10, -4 }, { 1156, 10, -4 }, { 29215, 10, -4 }, { 47078, 10, -4 }, { 38749, 10, -4 }, { -15213, 10, -4 }, { -27271, 10, -4 }, { 1156, 10, -4 }, { 29215, 10, -4 }, { 21386, 10, -4 }, { 15186, 10, -4 }, { 8986, 10, -4 }, { -40878, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 9, 9, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 22, 23, 25, 26 }, aid2 { 12, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 21, 24, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 693, 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 2 }, { 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 1 }, { 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 3 }, { 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 '00000371E07830000000000000000000000000000001000000003060 C1000000000040815000001A00000800000D00809800320880000200880220D208000200002400 000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000 200000000000000000'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 "3-[2-(p-tolyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl ]benzoic acid" }, { 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 "3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthal en-3-yl]benzoic acid" }, { 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 "3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]n aphthalen-3-yl]benzoic acid" }, { 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 "3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthal en-3-yl]benzoic acid" }, { 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 "3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthal en-3-yl]benzoic acid" }, { 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 "3-[2-(p-tolyl)-4,5-dihydro-3H-benz[e]inden-3-yl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H22O2/c1-17-9-11-19(12-10-17)24-16-25-22-8-3-2 -5-18(22)13-14-23(25)26(24)20-6-4-7-21(15-20)27(28)29/h2-12,15-16,26H,13-14H2, 1H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FLWYAEPTXQPCGW-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 { 54, 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 "378.161979940" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H22O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=CC3=C(C2C4=CC(=CC=C4)C(=O)O)CCC5=CC=CC=C53" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=CC3=C(C2C4=CC(=CC=C4)C(=O)O)CCC5=CC=CC=C53" }, { 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 { 373, 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 "378.161979940" } }, count { heavy-atom 29, 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 } } }