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5.273
9.8991
5.273
9.3638
5.1325
10.2872
7.935
6.5298
8.2049
6.8958
6.5298
5
8.4836
7.3958
6.5868
8.2619
7.8958
7.3958
8.2619
5.5836
6.3081
5.5836
9.1559
9.1279
6.7148
4
6.127
7.7093
9.4782
3.5
3.5
10.8501
6.5338
8.1161
10.0659
2.5
2.5
7.5283
11.058
2
11.0605
9.6592
4.5447
10.3149
12.0091
11.6483
10.247
10.5228
12.217
11.2415
7.3472
11.4739
6.2768
6.0204
8.7988
7.7944
6.9973
5.8774
5.7941
9.4379
9.6648
8.8179
8.0738
3.81
3.81
10.9364
11.4698
6.1693
8.7327
2.19
2.19
1.38
11.3126
9.0426
4.0431
4.1803
5.0463
9.7252
12.4698
12.2649
9.9948
10.0621
12.8067
11.6059
6.8456
6.9828
7.8488
11.6028
1.2726
1.08
4.7832
2.7273
-1.938
0.3724
-3.9741
2.5279
1.4401
0.4891
3.5279
3.0279
-0.32
2.0279
1.4401
2.5279
0.4891
4.0279
3.5279
2.2232
-0.32
3.8326
1.7491
4.0279
-1.2335
3.0279
-2.0425
-1.338
-0.2154
3.8939
2.1619
1.389
-2.9561
-2.2516
-1.0244
3.8939
2.1619
-3.0606
2.3672
3.0279
-0.9199
-1.938
-2.747
3.0363
2.6762
-1.7289
-2.747
4.0144
3.6543
-2.6425
-4.7832
4.3235
1.977
1.1879
2.2179
4.5028
4.5028
0.126
-0.6667
3.491
4.3379
4.5648
-0.8364
4.4309
1.6249
0.7751
1.3674
-3.4576
-2.3164
4.4309
1.6249
3.0279
-0.3535
-2.0028
-2.3826
-3.2486
-3.1114
2.8447
2.2613
-1.6641
-3.3134
4.4293
3.8459
-3.1441
-4.4187
-5.2848
-5.1476
4.9299
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1400
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB800000000000000000000000000000162C000003060C1820000000040015400001E00080000000C0CE1980633CE83000400A80225527C008208012522001F88010E6CC88C6732C4BD9B9C31286FC737C8E9A798F82E8E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
benzyl (8R)-2'-benzoylimino-3'-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,3-dioxo-2-phenyl-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,5'-imidazolidine]-1'-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(8R)-2'-benzoylimino-3'-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,3-dioxo-2-phenyl-1'-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,5'-imidazolidine]carboxylic acid (phenylmethyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
benzyl (8R)-2'-benzoylimino-3'-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,3-dioxo-2-phenylspiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,5'-imidazolidine]-1'-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(phenylmethyl) (8R)-3'-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,3-bis(oxidanylidene)-2-phenyl-2'-(phenylcarbonylimino)spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,5'-imidazolidine]-1'-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(8R)-2'-benzoylimino-3'-(2,4-dimethoxybenzyl)-1,3-diketo-6-methyl-2-phenyl-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,5'-imidazolidine]-1'-carboxylic acid benzyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C39H36N6O7/c1-27-22-39(45-37(48)43(36(47)42(45)23-27)31-17-11-6-12-18-31)26-41(24-30-19-20-32(50-2)21-33(30)51-3)35(40-34(46)29-15-9-5-10-16-29)44(39)38(49)52-25-28-13-7-4-8-14-28/h4-22H,23-26H2,1-3H3/t39-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XSMDLBXCVSJSIT-LDLOPFEMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
700.264548
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C39H36N6O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
700.73914
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2(CN(C(=NC(=O)C3=CC=CC=C3)N2C(=O)OCC4=CC=CC=C4)CC5=C(C=C(C=C5)OC)OC)N6C(=O)N(C(=O)N6C1)C7=CC=CC=C7
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C[C@]2(CN(C(=NC(=O)C3=CC=CC=C3)N2C(=O)OCC4=CC=CC=C4)CC5=C(C=C(C=C5)OC)OC)N6C(=O)N(C(=O)N6C1)C7=CC=CC=C7
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
125
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
700.264548
52
1
1
0
0
0
0
0
1
1