70031944
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
66
67
68
69
70
71
72
73
74
75
76
77
17
8
8
8
8
8
8
8
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
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
1
1
1
1
1
1
1
2
2
3
4
5
5
6
7
7
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
15
16
16
17
17
17
18
18
19
19
19
22
22
22
23
23
24
25
25
25
26
26
26
27
27
27
29
29
30
30
31
31
32
32
33
35
35
36
37
37
38
39
39
39
40
40
40
34
17
22
20
21
28
69
28
33
39
36
40
11
13
20
18
21
23
12
28
41
14
42
43
16
44
45
16
46
47
18
25
26
27
48
49
19
21
50
51
52
20
53
54
24
29
55
24
30
31
56
57
58
59
60
61
62
63
64
33
35
32
65
34
66
34
67
36
37
68
38
38
70
71
72
73
74
75
76
77
1
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
2
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
11
9
12
28
41
3
1
17
2
19
21
50
1
1
22
2
29
24
55
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
66
67
68
69
70
71
72
73
74
75
76
77
11.3547
6.9339
5.5
6.3104
3.5
5
9.82
10.265
4
7.9088
3.5
2.5
3.5
2
7.8366
2.5
6.5
8.1313
5.5
5
6.9339
7.9088
8.6906
8.6906
7.5418
8.7922
6.881
4
8.1313
9.5846
9.5846
10.4907
9.0869
10.4907
7.3983
9.3094
7.6208
8.5764
10.7755
10.4875
4.12
2.6077
1.9174
3.3923
4.0826
1.525
1.525
1.9174
2.6077
6.1701
8.6256
7.5118
4.9174
5.6077
7.3078
6.9494
7.3591
8.1343
8.6095
9.3847
8.9749
7.0638
6.2886
6.6983
9.5774
9.5774
11.0264
6.8058
3.81
7.1663
8.7143
10.9583
11.368
10.5928
11.092
10.6255
9.8831
0.71
0.5869
1.4179
-1.9969
3.15
2.284
1.3989
3.3487
0.5519
-1.4376
1.4179
1.4179
-0.3141
0.5519
-3.3681
-0.3141
-0.3141
-2.4125
-0.3141
0.5519
-1.2151
0.8094
-0.8141
0.1859
-4.3237
-3.6628
-3.0734
2.284
1.7843
-1.3488
0.7206
-0.8349
2.0791
0.2067
2.4645
3.054
3.4394
3.7342
1.6936
4.3237
1.4179
2.0285
1.63
-0.9247
-0.5262
0.9504
0.1534
-0.5262
-0.9247
0.2109
-2.7869
-2.3893
-0.5262
-0.9247
1.4104
-4.1409
-4.9161
-4.5064
-4.2553
-3.8455
-3.0703
-2.4809
-2.8906
-3.6658
-1.9687
1.3405
-1.147
2.2817
3.6869
3.8611
4.3386
1.1012
1.8764
2.2861
4.1857
4.9281
4.4616
3
6
6
8
8
8
8
8
8
8
8
8
8
8
8
11
17
22
23
23
24
29
29
30
31
32
33
35
36
37
28
19
55
24
30
31
33
35
32
34
34
36
37
38
38
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
911
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000400000000000000000000000000000000003C6080000580000000014000001E02000800000E3EE1982632CE83000600880225D25802820800212700088801CEEE880F2736C5B3BF87702A67E611DAE807DDD8F30E00004120000A40000000824000148000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-piperidinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-2-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]pipecolinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C30H37ClN2O7/c1-30(2,3)17-33-21-13-12-18(31)15-20(21)26(19-9-8-11-23(38-4)27(19)39-5)40-24(28(33)35)16-25(34)32-14-7-6-10-22(32)29(36)37/h8-9,11-13,15,22,24,26H,6-7,10,14,16-17H2,1-5H3,(H,36,37)/t22?,24-,26-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VWZINHWGPSWZQF-MMOCMJAISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
572.228929
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H37ClN2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
573.07698
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCCC3C(=O)O)C4=C(C(=CC=C4)OC)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CCCCC3C(=O)O)C4=C(C(=CC=C4)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
572.228929
40
3
2
1
0
0
0
0
1
2