PC-Compounds ::= { { id { id cid 14971710 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, n, n, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 41, 42 }, aid2 { 19, 65, 19, 4, 13, 16, 10, 7, 40, 8, 40, 8, 72, 10, 12, 13, 11, 14, 43, 44, 15, 45, 46, 19, 17, 47, 48, 20, 21, 18, 22, 23, 49, 50, 27, 28, 25, 51, 26, 52, 30, 53, 54, 55, 56, 25, 26, 29, 57, 58, 33, 34, 31, 59, 32, 35, 31, 60, 61, 36, 40, 37, 62, 38, 63, 39, 64, 42, 66, 41, 67, 41, 68, 42, 69, 70, 71 }, order { single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 81678, 10, -4 }, { 76326, 10, -4 }, { 56646, 10, -4 }, { 48556, 10, -4 }, { 72078, 10, -4 }, { 73769, 10, -4 }, { 81859, 10, -4 }, { 82904, 10, -4 }, { 61646, 10, -4 }, { 51646, 10, -4 }, { 45768, 10, -4 }, { 67524, 10, -4 }, { 64736, 10, -4 }, { 35823, 10, -4 }, { 63457, 10, -4 }, { 56646, 10, -4 }, { 29945, 10, -4 }, { 47986, 10, -4 }, { 74247, 10, -4 }, { 69334, 10, -4 }, { 53511, 10, -4 }, { 65306, 10, -4 }, { 2, 10, 0 }, { 55322, 10, -4 }, { 65267, 10, -4 }, { 49444, 10, -4 }, { 39326, 10, -4 }, { 47986, 10, -4 }, { 51254, 10, -4 }, { 65306, 10, -4 }, { 56646, 10, -4 }, { 57132, 10, -4 }, { 39326, 10, -4 }, { 30665, 10, -4 }, { 41309, 10, -4 }, { 53065, 10, -4 }, { 30665, 10, -4 }, { 22005, 10, -4 }, { 37242, 10, -4 }, { 67078, 10, -4 }, { 22005, 10, -4 }, { 4312, 10, -3 }, { 51341, 10, -4 }, { 44059, 10, -4 }, { 71831, 10, -4 }, { 72664, 10, -4 }, { 3025, 10, -3 }, { 37532, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 755, 10, -2 }, { 49867, 10, -4 }, { 70676, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 68911, 10, -4 }, { 43278, 10, -4 }, { 42617, 10, -4 }, { 70676, 10, -4 }, { 56646, 10, -4 }, { 44695, 10, -4 }, { 30665, 10, -4 }, { 37665, 10, -4 }, { 87575, 10, -4 }, { 56709, 10, -4 }, { 30665, 10, -4 }, { 16636, 10, -4 }, { 31076, 10, -4 }, { 16636, 10, -4 }, { 40598, 10, -4 }, { 86467, 10, -4 } }, y { { -14667, 10, -4 }, { -3114, 10, -3 }, { -24146, 10, -4 }, { -18268, 10, -4 }, { 34259, 10, -4 }, { 50351, 10, -4 }, { 36338, 10, -4 }, { 46284, 10, -4 }, { -8757, 10, -4 }, { -8757, 10, -4 }, { -667, 10, -4 }, { -667, 10, -4 }, { -18268, 10, -4 }, { -1712, 10, -4 }, { 8468, 10, -4 }, { -34146, 10, -4 }, { 6378, 10, -4 }, { -39146, 10, -4 }, { -21358, 10, -4 }, { 16559, 10, -4 }, { 9514, 10, -4 }, { -39146, 10, -4 }, { 5333, 10, -4 }, { 26739, 10, -4 }, { 25694, 10, -4 }, { 18649, 10, -4 }, { -34146, 10, -4 }, { -49146, 10, -4 }, { 35875, 10, -4 }, { -49146, 10, -4 }, { -54146, 10, -4 }, { 43965, 10, -4 }, { -24146, 10, -4 }, { -39146, 10, -4 }, { 3692, 10, -3 }, { 531, 10, -2 }, { -19146, 10, -4 }, { -34146, 10, -4 }, { 46056, 10, -4 }, { 4292, 10, -3 }, { -24146, 10, -4 }, { 54146, 10, -4 }, { 2051, 10, -4 }, { 5293, 10, -4 }, { -5127, 10, -4 }, { 28, 10, -2 }, { -443, 10, -3 }, { -7672, 10, -4 }, { 9096, 10, -4 }, { 12338, 10, -4 }, { 1591, 10, -3 }, { 4498, 10, -4 }, { -36046, 10, -4 }, { 11499, 10, -4 }, { 4684, 10, -4 }, { -834, 10, -4 }, { 3071, 10, -3 }, { 19297, 10, -4 }, { -52246, 10, -4 }, { -52246, 10, -4 }, { -60346, 10, -4 }, { -21046, 10, -4 }, { -45346, 10, -4 }, { 31904, 10, -4 }, { -16583, 10, -4 }, { 58116, 10, -4 }, { -12946, 10, -4 }, { -37246, 10, -4 }, { 46704, 10, -4 }, { -21046, 10, -4 }, { 5981, 10, -3 }, { 3219, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 6, 6, 7, 9, 9, 15, 15, 16, 16, 18, 20, 21, 22, 24, 24, 27, 27, 28, 29, 29, 30, 32, 33, 34, 35, 36, 37, 38, 39 }, aid2 { 4, 13, 10, 7, 40, 8, 40, 8, 10, 13, 20, 21, 18, 22, 28, 25, 26, 30, 25, 26, 33, 34, 31, 32, 35, 31, 36, 37, 38, 39, 42, 41, 41, 42 } } } } } }, 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 { 846, 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 6 }, { 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 10 }, { 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 '00000371E07FB000000000000000000000000000000162C000003060 C180000000000001F400001E00180800000C08819F0033D8960A0200AA0326F26C049204222702 001CB821B06CD80A26F2C0D5F184F50864C801D8D907BCC8F08EC0000000001200008000000000 240000000000000000'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 "5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phen yl]phenyl]methyl]pyrazole-3-carboxylic 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 "5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phen yl]phenyl]methyl]-3-pyrazolecarboxylic 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 "5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5- yl)phenyl]phenyl]methyl]pyrazole-3-carboxylic 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 "5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phen yl]phenyl]methyl]pyrazole-3-carboxylic 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 "5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-1,2,3,4-tetrazol-5 -yl)phenyl]phenyl]methyl]pyrazole-3-carboxylic 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 "5-butyl-2-(2-phenylphenyl)-4-[4-[2-(2H-tetrazol-5-yl)pheny l]benzyl]pyrazole-3-carboxylic 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/C34H30N6O2/c1-2-3-16-30-29(22-23-18-20-25(21-19-2 3)26-13-7-8-15-28(26)33-35-38-39-36-33)32(34(41)42)40(37-30)31-17-10-9-14-27(3 1)24-11-5-4-6-12-24/h4-15,17-21H,2-3,16,22H2,1H3,(H,41,42)(H,35,36,38,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GFSGCZQJHQAQAG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 79, 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 "554.24302422" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H30N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=NN(C(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C 5=CC=CC=C5C6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=NN(C(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C 5=CC=CC=C5C6=CC=CC=C6" }, { 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 { 11, 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 "554.24302422" } }, count { heavy-atom 42, 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 } } }