2619219
1
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19
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38
8
8
8
8
8
8
7
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
1
1
1
1
1
2
3
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7
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21
21
24
24
24
20
21
13
15
20
22
23
8
13
14
15
27
22
23
34
23
24
35
12
13
16
15
17
20
25
26
18
28
19
29
19
30
31
22
32
33
36
37
38
1
1
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
5
255
1
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6
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38
7.1962
10.6603
10.6603
8.0622
5.4641
3.732
9.7942
9.7942
4.5981
2.866
11.5263
11.5263
10.6603
8.9282
10.6603
12.4202
12.4202
13.3263
13.3263
8.0622
6.3301
5.4641
3.732
2
8.5297
9.3267
9.2573
12.4131
12.4131
13.862
13.862
6.7287
5.9316
4.5981
2.866
1.69
1.4631
2.31
-1
-2
2
0.5
-2
-2
-0.5
0.5
-0.5
-0.5
-0.5
0.5
-1
-1
1
-1.0347
1.0347
-0.5208
0.5208
-0.5
-0.5
-1
-1
-1
-1.475
-1.475
0.81
-1.6546
1.6546
-0.8329
0.8329
-0.0251
-0.0251
0.12
0.12
-0.4631
-1.31
-1.5369
8
8
8
8
8
8
8
8
8
8
8
7
7
8
11
11
11
12
12
16
17
18
8
13
15
12
13
16
15
17
18
19
19
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
564
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C073B8000000000000000000000000000000000000003C4000000000000000B10000001E00180000000C00E19806330882E20400880221D218028200002400001AA881C804C88A20328095358721086897229889871D88808E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(methylcarbamoylamino)-2-oxo-ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(1,4-dioxo-3H-phthalazin-2-yl)acetic acid [2-(methylcarbamoylamino)-2-oxoethyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(methylcarbamoylamino)-2-oxidanylidene-ethyl] 2-[1,4-bis(oxidanylidene)-3H-phthalazin-2-yl]ethanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(1,4-diketo-3H-phthalazin-2-yl)acetic acid [2-keto-2-(methylcarbamoylamino)ethyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H14N4O6/c1-15-14(23)16-10(19)7-24-11(20)6-18-13(22)9-5-3-2-4-8(9)12(21)17-18/h2-5H,6-7H2,1H3,(H,17,21)(H2,15,16,19,23)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HFELQMFRNRJTEO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.091334
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H14N4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.28416
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CNC(=O)NC(=O)COC(=O)CN1C(=O)C2=CC=CC=C2C(=O)N1
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CNC(=O)NC(=O)COC(=O)CN1C(=O)C2=CC=CC=C2C(=O)N1
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
134
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.091334
24
0
0
0
0
0
0
0
1
10