60210734
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
8
8
8
8
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
5
6
7
7
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
17
17
19
19
19
20
20
20
21
21
21
22
23
23
23
24
24
26
27
27
28
28
29
29
30
30
31
31
32
33
33
34
34
16
18
22
25
58
25
26
35
65
35
13
22
40
17
51
52
18
53
54
24
26
57
14
16
18
15
36
37
19
20
38
17
21
39
43
44
48
45
46
47
23
41
42
24
25
49
50
55
56
27
28
29
30
59
31
60
32
61
32
62
33
34
63
35
64
2
2
2
1
1
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
1
13
9
16
14
18
2
1
17
10
21
16
39
2
1
33
32
63
34
64
35
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
6.9788
7.8449
7.8449
2.5826
3.175
11.309
12.175
10.4429
8.7109
5.652
9.3449
9.5769
7.8449
7.3449
6.4789
6.9788
5.994
8.3449
6.4788
5.6128
5.0544
8.7109
4.2884
9.5769
3.3486
10.4429
10.4429
11.309
9.5769
11.309
9.5769
10.4429
10.4429
11.309
11.309
7.9554
6.9064
7.0158
6.3925
9.2478
5.3644
4.5794
7.0988
6.4788
5.3028
5.0759
5.9228
5.8588
3.9784
4.7633
5.0414
6.0506
9.6549
9.6549
9.789
10.1875
9.04
2
11.8459
9.04
11.8459
9.04
9.906
11.8459
12.175
-5.5158
-5.7479
-2.0158
-5.291
-3.6634
-1.0158
5.4842
5.4842
-3.5158
-5.6292
-4.8819
-1.0158
-4.0158
-3.1498
-2.6497
-4.5158
-4.6894
-4.8819
-1.6498
-3.1498
-4.3475
-2.5158
-4.9902
-2.0158
-4.6482
-0.5159
0.4841
0.9841
0.9841
1.9842
1.9842
2.4842
3.4842
3.9842
4.9842
-3.0422
-3.5882
-2.3398
-5.1644
-3.8258
-3.8105
-3.9489
-1.6498
-1.0298
-2.6129
-3.4598
-3.6867
-1.6499
-5.5272
-5.3888
-5.7368
-6.1042
-5.4188
-4.3449
-2.5985
-1.9082
-0.7059
-5.079
0.6741
0.6741
2.2942
2.2942
3.7942
3.6742
6.1042
5
5
8
8
8
8
8
8
13
17
27
27
28
29
30
31
9
10
28
29
30
31
32
32
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
849
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BBC00000000000000000000000000000000000000300000000000000000010000001E00100800000DACC19804320882C002008802A1D218008200002400000888818804C808643A88D531947108649600889987BCCEE0AE40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4S,6R)-4-amino-6-carbamoyl-6-[[2-[[4-[(E)-2-carboxyvinyl]benzoyl]amino]acetyl]amino]-8-methyl-5-oxo-nonanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4S,6R)-4-amino-6-carbamoyl-6-[[2-[[[4-[(E)-2-carboxyethenyl]phenyl]-oxomethyl]amino]-1-oxoethyl]amino]-8-methyl-5-oxononanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4S,6R)-4-amino-6-carbamoyl-6-[[2-[[4-[(E)-2-carboxyethenyl]benzoyl]amino]acetyl]amino]-8-methyl-5-oxononanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4S,6R)-6-aminocarbonyl-4-azanyl-8-methyl-5-oxidanylidene-6-[2-[[4-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenyl]carbonylamino]ethanoylamino]nonanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4S,6R)-4-amino-6-carbamoyl-6-[[2-[[4-[(E)-2-carboxyvinyl]benzoyl]amino]acetyl]amino]-5-keto-8-methyl-pelargonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H30N4O8/c1-13(2)11-23(22(25)35,20(33)16(24)8-10-19(31)32)27-17(28)12-26-21(34)15-6-3-14(4-7-15)5-9-18(29)30/h3-7,9,13,16H,8,10-12,24H2,1-2H3,(H2,25,35)(H,26,34)(H,27,28)(H,29,30)(H,31,32)/b9-5+/t16-,23+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VAOSIIFUSDMVRF-IZGWBWCFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
490.206364
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H30N4O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
490.5063
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC(C(=O)C(CCC(=O)O)N)(C(=O)N)NC(=O)CNC(=O)C1=CC=C(C=C1)C=CC(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C[C@@](C(=O)[C@H](CCC(=O)O)N)(C(=O)N)NC(=O)CNC(=O)C1=CC=C(C=C1)/C=C/C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
219
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
490.206364
35
2
2
0
1
1
0
0
1
32