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5.6783
3
5.3211
6.9674
7.2619
10.3551
9.2619
7.2619
9.2619
3
3.866
4.732
4.732
3.866
2
2.5
5.6783
6.2619
5.9889
7.7619
8.7619
10.2619
10.7619
11.7564
11.9643
11.0983
4.2646
3.4675
3.4675
4.2646
2
3.0369
2.19
1.9631
1.38
2
7.5719
5.5137
10.8445
10.1542
8.9519
12.1713
12.5307
11.0335
-0.2588
0.0459
3.0455
2.5074
-1.1861
-2.9657
0.5459
0.5459
-1.1861
1.0459
1.5459
1.0459
0.0459
-0.4541
1.0459
1.912
1.3507
0.5459
2.3012
-0.3201
-0.3201
-1.1861
-2.0521
-2.1567
-3.1348
-3.6348
2.0209
2.0209
-0.929
-0.929
1.6659
2.222
2.4489
1.602
1.0459
0.4259
1.0829
3.6348
-0.9741
-0.5755
-1.723
-1.6959
-3.387
-4.2514
8
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8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
584
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B380040000000000000000000000000012240000024000000000000004801E000001E04100800000C44E1D806328D82C006488C02A9D2D8008308806528190888918E4CC80E663AE4B5BB9759A8E6C611F8F9C7987D1E4E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-(2-furanylmethylamino)-1,2-dioxoethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-(2-furfurylamino)-2-keto-acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C17H18N2O6S/c1-17(2)6-10-11(8-25-17)26-15(12(10)16(22)23)19-14(21)13(20)18-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
SHJNVEHQPAVXOZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
378.088557
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H18N2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
378.39962
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C(=O)NCC3=CC=CO3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C(=O)NCC3=CC=CO3)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
378.088557
26
0
0
0
0
0
0
0
1
8