1924840
1
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33
8
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
4
-1
8
1
1
2
3
4
5
6
6
6
7
7
7
8
9
9
9
11
11
11
12
12
14
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18
19
19
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21
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22
10
13
15
8
8
10
11
13
13
15
26
19
10
12
15
18
23
24
14
25
16
17
20
27
21
28
22
29
20
21
30
31
32
33
2
2
2
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
2
1
2
1
1
1
1
1
9
10
15
12
25
14
2
1
1
5
255
1
2
3
4
5
6
7
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2.866
6.3301
4.5981
2
3.732
4.5981
5.4641
2.866
3.732
3.732
4.5981
2.866
5.4641
2.866
4.5981
3.732
2
5.4641
2.866
3.732
2
5.4641
3.9875
4.386
2.3291
6.001
4.269
1.4631
6.001
4.269
1.4631
4.9272
6.001
-2
-2
1
4.5
4.5
-2
-0.5
4
-0.5
-1.5
-3
0
-1.5
1
0
1.5
1.5
-3.5
3
2.5
2.5
-4.5
-2.8923
-3.5826
-0.31
-0.19
1.19
1.19
-3.19
2.81
2.81
-4.81
-4.81
8
8
8
8
8
8
14
14
16
17
19
19
16
17
20
21
20
21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
555
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C08C1980431C083D040008902255253008200002002002888010864CA88202A88D19184200068872288C9871080000E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-1-allyl-5-[(4-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-1-allyl-5-(4-nitrobenzylidene)barbituric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H11N3O5/c1-2-7-16-13(19)11(12(18)15-14(16)20)8-9-3-5-10(6-4-9)17(21)22/h2-6,8H,1,7H2,(H,15,18,20)/b11-8+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FLHSHMFMLZHDRX-DHZHZOJOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.06987
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H11N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.25424
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCN1C(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC1=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)NC1=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.06987
22
0
0
0
1
1
0
0
1
3