25102581
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7.2479
16.1345
9.9846
12.639
5.772
13.6829
3.8405
2.4145
9.9406
15.7688
16.5002
17.0653
15.2038
18.9365
18.0265
18.0543
7.7592
9.2206
6.2961
9.1278
7.7266
13.1157
13.4254
4.272
8.5959
2.3218
3.4632
8.5243
19.9726
21.0997
8.5396
8.2464
9.8056
7.272
10.7163
10.7163
6.9787
8.2526
9.3887
9.1993
9.773
6.772
11.4353
11.7051
10.8804
6.037
9.4813
5.772
9.1217
5.7438
4.8021
12.0708
12.3967
8.5396
4.8021
5.3663
8.2138
7.2394
10.2162
5.7438
3.8023
6.9461
4.5141
5.272
4.0062
13.0597
6.0045
8.7894
7.7365
7.2333
6.2865
4.1326
3.3215
8.369
14.4143
3.3368
8.9446
14.78
14.1568
17.4891
18.1906
17.9501
19.0852
17.5031
20.8615
20.1195
21.5618
21.1295
22.5301
22.0979
22.7982
22.3659
23.7665
10.2273
6.6555
11.287
7.6413
8.0441
9.0612
9.9152
9.7162
9.0114
9.7902
9.3873
6.6644
7.3546
10.9335
11.7068
11.6895
12.3128
11.492
10.9822
10.2689
5.8797
5.1894
12.0865
11.4632
4.2466
4.9064
4.9504
5.8262
7.9282
10.6367
10.6718
9.7957
3.8965
3.2152
3.9204
4.3355
5.1078
9.6667
8.5928
3.4141
3.7222
5.5661
9.2267
9.2982
13.7117
12.9654
7.8533
7.2296
6.6134
6.4745
5.6957
6.0985
4.7247
4.4166
7.9317
7.8603
13.039
3.962
3.962
14.3986
15.0219
2.0237
2
15.0067
2.9698
4.035
8.8812
7.9068
14.6416
13.7704
13.6719
17.1286
17.5995
18.3184
19.5896
17.053
17.005
18.5052
19.677
17.7772
20.6953
22.9643
22.9632
22.5321
21.7686
23.9213
24.3669
23.6118
-2.1835
3.1272
-5.5589
-1.6144
-7.1677
-0.7445
-3.951
0.5933
3.6349
2.1964
4.0579
2.7615
3.4928
4.9298
2.5075
6.8229
-3.0429
-1.7102
-1.7102
-7.0642
-0.3774
-3.2796
0.9683
-6.3016
-0.7997
-3.1183
1.9718
4.6319
3.48
2.331
-3.6279
-4.5696
-2.4254
-4.5696
-2.1647
-1.1905
-3.6605
-5.5696
-4.1561
-4.8728
-0.9298
-5.4356
-2.8597
-1.0418
-0.2041
-3.3672
-0.0207
-5.4356
-6.0642
-2.458
-2.1973
-0.1111
-2.5846
0.2726
-1.2231
-4.1089
1.1818
1.1818
0.6575
-0.9624
-2.2194
0.24
-3.155
-6.3017
-0.6176
0.0376
-0.0207
1.9995
-1.311
2.1818
1.485
0.3743
-3.0962
2.9068
1.117
0.9798
3.7246
2.0478
2.8298
4.2066
3.494
5.094
3.9409
5.9885
3.9251
2.4968
3.2112
4.8885
3.4608
5.138
4.4242
6.1014
4.6737
-3.1634
-4.5042
-1.9226
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-6.1535
-4.6825
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-3.2239
-3.4171
-1.6616
-1.1649
-0.3059
0.4075
-0.1023
-4.825
-5.2236
0.5087
0.012
-1.4985
-3.693
-4.5688
-4.5247
1.7321
0.2019
1.078
1.1132
-1.6066
-2.0202
-2.9764
-3.7487
-3.3335
-7.3709
-7.3775
-0.4336
-1.1688
0.4177
1.56
2.3538
-3.109
-3.8811
2.1855
2.8017
2.178
2.0758
1.673
0.8942
0.1904
0.9255
3.3463
2.5525
1.4532
-6.8386
-5.7647
0.4972
0.9939
-3.6619
-2.5883
2.6248
2.3472
2.2114
5.1389
4.6875
3.2162
3.3147
2.4434
4.711
3.307
5.5927
4.3014
6.4149
5.6193
2.1136
2.0626
7.3775
5.3311
3.0182
5.9352
6.6987
6.2676
4.0733
4.8285
5.2741
8
8
8
8
6
6
5
6
5
5
1
1
6
6
6
1
5
6
6
5
6
8
8
8
8
8
8
29
29
30
30
31
32
33
34
35
36
37
47
51
55
57
60
78
80
81
82
83
85
85
87
88
89
90
85
86
86
87
39
40
94
42
43
45
46
54
63
65
68
67
10
11
15
84
29
87
88
89
90
91
91
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
3220
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
21
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
26
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFC02000000100000000000000000000162C4881030000000000000005801F000001E00100820000FBCE19E0637D0B7CC1710B8432573748082802D3112A001D8A13874988B78B2C099919E60086F9602DBC827FCB9C29F88000040001000201000008000200040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobaltic;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]ethyl] phosphate;cyanide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2R)-1-[[1-oxo-3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propyl]amino]propan-2-yl] phosphate;cyanide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobaltic;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-keto-ethyl)-7,12,17-tris(3-amino-3-keto-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]ethyl] phosphate;cyanide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FDJOLVPMNUYSCM-WZHZPDAFSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1354.5674
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C63H88CoN14O14P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1355.365177
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
476
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1354.5674
93
14
14
0
3
0
3
0
3
1000