4705011
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9.5138
5.5301
7.653
5.5301
9.9207
8.585
7.926
9.5138
10.4648
7.3424
6.3961
6.3961
7.653
7.3424
5.5301
4.6641
4.6641
8.926
8.6315
6.9852
3.7702
3.7702
2.8641
2.8641
8.9422
7.2958
8.2744
2
2
10.4648
7.9172
11.2738
10.2314
8.2278
9.2063
7.56
9.517
7.8707
8.8492
7.9549
9.0456
6.3785
3.7773
3.7773
6.8818
2.3121
1.4643
1.6879
1.6879
1.4643
2.3121
7.3702
7.5346
11.6383
11.7754
10.9094
10.8207
10.424
9.642
9.6204
6.9533
10.1237
7.4566
9.0418
-2.4147
-4.2237
-4.979
-1.2237
-0.1055
1.3831
-3.2237
-4.0327
-3.7237
-2.419
-2.7237
-3.7237
-1.4685
-4.0284
-2.2237
-2.7237
-3.7237
-3.2237
-1.2622
-0.7242
-2.189
-4.2584
-2.7029
-3.7445
-0.3117
0.2264
0.4326
-2.1996
-4.2479
-2.7237
2.1274
-2.1359
0.845
3.0779
3.2841
3.8222
4.2347
4.7728
4.979
-2.3228
-1.7237
-0.852
-1.5691
-4.8783
0.6878
-1.6638
-1.8875
-2.7353
-3.7121
-4.5599
-4.7836
2.4194
1.6395
-2.6375
-1.7715
-1.6343
0.6524
1.4343
1.0376
2.8227
3.6944
4.3625
5.2342
5.5683
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
970
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B38004000000000000000000000000001620000003060C100000000005881D400001E04080000000C2CE1DA06331683000408AE02A17230029208826420181D88015E8CC88F263E84BD1F87396AE4EF139AA987B8D8F38EE000030000184000C000060000308000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4-benzyloxy-3-methoxy-phenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(3-methoxy-4-phenylmethoxy-phenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4-benzoxy-3-methoxy-phenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C30H25N3O5S/c1-16-12-21-23(13-17(16)2)38-28-25(27(21)34)26(33(29(28)35)30-32-31-18(3)39-30)20-10-11-22(24(14-20)36-4)37-15-19-8-6-5-7-9-19/h5-14,26H,15H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SBLQHXINFKZHDK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
539.151492
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C30H25N3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
539.6016
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=O)N(C3C4=CC(=C(C=C4)OCC5=CC=CC=C5)OC)C6=NN=C(S6)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=O)N(C3C4=CC(=C(C=C4)OCC5=CC=CC=C5)OC)C6=NN=C(S6)C)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
119
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
539.151492
39
1
0
1
0
0
0
0
1
5