5288529
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
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
26
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
10
-1
11
-1
1
1
1
1
2
2
3
4
4
5
5
6
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
22
23
24
24
25
26
27
28
28
29
29
30
31
32
32
33
33
33
34
34
34
35
35
35
36
36
36
37
37
37
38
38
39
39
39
40
41
41
41
42
42
42
43
43
43
44
44
47
47
48
48
49
49
49
50
50
50
51
51
51
52
52
53
53
54
54
54
55
55
55
56
56
56
57
57
58
58
59
59
59
60
60
60
8
9
10
11
32
87
40
45
93
46
94
45
46
12
14
13
16
15
17
18
19
20
22
21
24
23
25
21
28
26
27
23
30
22
29
26
31
25
32
61
62
63
27
33
35
64
36
30
34
31
37
40
38
39
65
41
66
67
42
68
69
70
71
72
73
74
75
76
77
78
44
79
43
80
81
82
45
83
84
46
85
86
47
88
89
90
91
48
92
49
50
51
95
96
97
98
99
52
100
101
53
102
54
55
56
103
104
105
106
107
57
108
109
58
110
59
60
111
112
113
114
115
116
6
6
6
6
1
1
2
1
1
1
1
2
2
2
1
1
2
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
2
2
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
2
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
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
32
2
39
20
65
2
1
47
43
92
48
50
49
2
1
52
51
102
53
55
54
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
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
16.8719
13.3576
16.2106
23.2263
20.4947
22.1773
19.0784
15.4829
18.3327
16.8769
16.9086
14.9447
18.8709
14.9447
17.6691
18.9027
16.1163
16.1481
17.6691
14.0271
18.5867
15.2305
15.1988
19.7901
14.0271
18.6185
19.7901
17.3516
16.4339
16.4022
17.3833
13.2312
20.5858
17.9272
13.2312
20.5886
15.8453
17.8834
12.3089
15.8094
21.5082
18.9232
11.5131
17.3834
22.3039
19.4988
10.5908
9.7949
8.8726
9.9213
8.0768
7.1545
6.3586
5.4363
6.485
4.6404
3.7182
2.9223
2
3.0487
19.0232
14.7943
14.7604
19.0483
12.7378
20.921
20.1304
18.0891
17.3659
13.6066
12.7378
12.8558
20.2153
21.0836
20.9618
15.3441
15.4804
16.3465
18.5034
12.6442
11.8536
15.1932
21.173
21.9636
18.7612
19.4844
12.8642
11.1778
11.9684
16.7634
17.6934
10.5124
23.7197
20.8516
9.2079
8.4172
9.3063
9.9997
10.5363
7.7415
8.5321
7.0761
5.7716
4.9809
5.87
6.5634
7.1
4.3052
5.0958
3.6398
2.2396
1.4282
1.7604
2.4337
3.1271
3.6637
-0.4027
-2.4486
4.163
0.5686
3.8978
1.9469
4.8948
-0.3764
-0.3764
0.9223
-1.6751
-1.1052
0.384
0.3523
1.5557
-1.0734
1.524
-2.2768
-2.2451
-0.8511
1.2699
-1.991
1.2699
0.13
0.0982
-1.991
-0.8193
2.4416
-3.1627
2.4416
-3.1627
-1.4566
0.7356
3.2593
0.7037
-1.4213
-3.9712
-4.0287
-1.0701
3.247
0.3493
3.1697
-1.6755
-4.8948
0.9549
3.9874
-1.289
-1.8945
-1.508
-2.8865
-2.1135
-1.727
-2.3324
-1.9459
-3.3244
-2.5514
-2.1649
-2.7704
-2.3838
-3.7623
1.7102
-2.4316
1.7083
-2.4379
-1.832
1.2572
1.1563
3.8578
3.5228
1.1971
1.0791
0.2103
-1.9164
-1.7946
-0.9263
-3.6062
-4.4724
-4.3361
-4.0287
-0.5485
-0.6493
3.1785
-0.1723
-0.0714
2.5712
2.9063
-2.8239
-2.197
-2.0963
-4.8948
-5.4317
-0.674
0.9441
4.4048
-0.9865
-1.0872
-2.9649
-3.5015
-2.8081
-2.635
-2.5342
-1.1119
-1.4244
-1.5252
-3.4028
-3.9394
-3.246
-3.0729
-2.9722
-1.5499
-1.812
-2.1442
-2.9557
-3.8407
-4.3774
-3.684
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
8
8
9
9
10
10
11
11
12
13
14
15
15
16
17
17
18
18
19
19
28
29
32
12
14
13
16
15
17
18
19
22
21
23
21
28
26
23
30
22
29
26
31
30
31
2
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
2130
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB800000000200000000000000000000162040800204081000000000040818000001E00000800000C1CA19E02028892081200A8032CF2CC008280202502200898213044D808347AC09591845188648000C8D9479CD9339E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
ferrous;3-[18-(2-carboxyethyl)-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13-trimethyl-7-vinyl-porphyrin-22,24-diid-2-yl]propanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-2-porphyrin-22,24-diidyl]propanoic acid;iron(2+)
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-22,24-diid-2-yl]propanoic acid;iron(2+)
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[7-ethenyl-18-(3-hydroxy-3-oxopropyl)-17-methanoyl-3,8,13-trimethyl-12-[(1S,4E,8E)-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]porphyrin-22,24-diid-2-yl]propanoic acid;iron(2+)
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
ferrous;3-[18-(2-carboxyethyl)-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13-trimethyl-7-vinyl-porphine-22,24-diid-2-yl]propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25?;/t46-;/m0./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZGGYGTCPXNDTRV-YRJWGCQVSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
852.354923
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C49H56FeN4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
852.83714
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
139
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
852.354923
60
1
1
0
2
2
0
0
2
3