PC-Compounds ::= { { id { id cid 14971677 }, 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 }, element { cl, cl, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 37, 37, 39, 40, 40, 40 }, aid2 { 27, 34, 20, 35, 20, 6, 15, 19, 12, 9, 38, 10, 38, 10, 68, 12, 14, 15, 13, 16, 41, 42, 17, 43, 44, 20, 18, 45, 46, 21, 22, 23, 47, 48, 27, 28, 25, 49, 26, 50, 51, 52, 53, 25, 26, 29, 54, 55, 31, 32, 56, 30, 33, 36, 38, 34, 57, 34, 58, 37, 59, 40, 60, 61, 39, 62, 39, 63, 64, 65, 66, 67 }, order { single, single, 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, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 39326, 10, -4 }, { 56646, 10, -4 }, { 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 }, { 29945, 10, -4 }, { 56646, 10, -4 }, { 74247, 10, -4 }, { 53511, 10, -4 }, { 69334, 10, -4 }, { 2, 10, 0 }, { 55322, 10, -4 }, { 49444, 10, -4 }, { 65267, 10, -4 }, { 47986, 10, -4 }, { 65306, 10, -4 }, { 51254, 10, -4 }, { 57132, 10, -4 }, { 47986, 10, -4 }, { 65306, 10, -4 }, { 41309, 10, -4 }, { 56646, 10, -4 }, { 91189, 10, -4 }, { 53065, 10, -4 }, { 37242, 10, -4 }, { 67078, 10, -4 }, { 4312, 10, -3 }, { 9862, 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 }, { 49867, 10, -4 }, { 755, 10, -2 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 43278, 10, -4 }, { 68911, 10, -4 }, { 70676, 10, -4 }, { 42617, 10, -4 }, { 70676, 10, -4 }, { 37665, 10, -4 }, { 88278, 10, -4 }, { 96075, 10, -4 }, { 56709, 10, -4 }, { 31076, 10, -4 }, { 40598, 10, -4 }, { 102769, 10, -4 }, { 103228, 10, -4 }, { 94472, 10, -4 }, { 86467, 10, -4 } }, y { { -29146, 10, -4 }, { -59146, 10, -4 }, { -9667, 10, -4 }, { -2614, 10, -3 }, { -19146, 10, -4 }, { -13268, 10, -4 }, { 39259, 10, -4 }, { 55351, 10, -4 }, { 41338, 10, -4 }, { 51284, 10, -4 }, { -3757, 10, -4 }, { -3757, 10, -4 }, { 4333, 10, -4 }, { 4333, 10, -4 }, { -13268, 10, -4 }, { 3288, 10, -4 }, { 13468, 10, -4 }, { 11378, 10, -4 }, { -29146, 10, -4 }, { -16358, 10, -4 }, { 14514, 10, -4 }, { 21559, 10, -4 }, { 10332, 10, -4 }, { 31739, 10, -4 }, { 23649, 10, -4 }, { 30694, 10, -4 }, { -34146, 10, -4 }, { -34146, 10, -4 }, { 40875, 10, -4 }, { 48965, 10, -4 }, { -44146, 10, -4 }, { -44146, 10, -4 }, { 4192, 10, -3 }, { -49146, 10, -4 }, { -12757, 10, -4 }, { 581, 10, -2 }, { 51056, 10, -4 }, { 4792, 10, -3 }, { 59146, 10, -4 }, { -6066, 10, -4 }, { 7051, 10, -4 }, { 10293, 10, -4 }, { -127, 10, -4 }, { 78, 10, -2 }, { 57, 10, -3 }, { -2672, 10, -4 }, { 14096, 10, -4 }, { 17338, 10, -4 }, { 9498, 10, -4 }, { 2091, 10, -3 }, { 16499, 10, -4 }, { 9684, 10, -4 }, { 4166, 10, -4 }, { 24297, 10, -4 }, { 3571, 10, -3 }, { -31046, 10, -4 }, { -47246, 10, -4 }, { -47246, 10, -4 }, { 36904, 10, -4 }, { -18231, 10, -4 }, { -16574, 10, -4 }, { 63116, 10, -4 }, { 51704, 10, -4 }, { 6481, 10, -3 }, { -10673, 10, -4 }, { -1917, 10, -4 }, { -1458, 10, -4 }, { 3719, 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 }, aid1 { 5, 5, 6, 7, 7, 8, 8, 9, 11, 11, 17, 17, 19, 19, 21, 22, 24, 24, 27, 28, 29, 29, 30, 31, 32, 33, 36, 37 }, aid2 { 6, 15, 12, 9, 38, 10, 38, 10, 12, 15, 21, 22, 27, 28, 25, 26, 25, 26, 31, 32, 30, 33, 36, 34, 34, 37, 39, 39 } } } } } }, 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 { 802, 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 1 }, { 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 11 }, { 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 '00000371E07BB000060000000000000000000000000162C000003060 C000000000000001F400001E02180000000C0AA19F2233D8960A0400AA0326F26C049204222707 001CB821B06ED80A26F2C1F7F9C7B50864C801D8E907BCC8F08EC0004000009000108000800001 200020000000000000'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 "ethyl 5-butyl-2-(2,4-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy l]pyrazole-3-carboxylate" }, { 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-(2,4-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl) phenyl]phenyl]methyl]-3-pyrazolecarboxylic acid ethyl ester" }, { 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 "ethyl 5-butyl-2-(2,4-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]pheny l]methyl]pyrazole-3-carboxylate" }, { 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 "ethyl 5-butyl-2-(2,4-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy l]pyrazole-3-carboxylate" }, { 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 "ethyl 5-butyl-2-(2,4-dichlorophenyl)-4-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phen yl]methyl]pyrazole-3-carboxylate" }, { 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-(2,4-dichlorophenyl)-4-[4-[2-(2H-tetrazol-5-yl)p henyl]benzyl]pyrazole-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H28Cl2N6O2/c1-3-5-10-26-24(28(30(39)40-4-2)38( 35-26)27-16-15-21(31)18-25(27)32)17-19-11-13-20(14-12-19)22-8-6-7-9-23(22)29-3 3-36-37-34-29/h6-9,11-16,18H,3-5,10,17H2,1-2H3,(H,33,34,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CIUOFTJZTOKFNH-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 { 82, 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 "574.1650795" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H28Cl2N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "575.5" }, { 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)OCC )C5=C(C=C(C=C5)Cl)Cl" }, { 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)OCC )C5=C(C=C(C=C5)Cl)Cl" }, { 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 { 986, 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 "574.1650795" } }, count { heavy-atom 40, 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 } } }