[root@localhost bab-demo]# obprop tmp.mol
name 93803-96-4.mol
formula C16H10N3NaO8S
mol_weight 427.321
exact_mass 427.009
canonical_SMILES
[O-][N+](=O)c1cc(cc(c1O)/N=N/c1ccc2c(c1O)cccc2O)S(=O)(=O)[O-].[Na+]
93803-96-4.mol
==============================
*** Open Babel Warning in InChI code
93803-96-4.mol :Charges were rearranged; Proton(s) added/removed
InChI
InChI=1S/C16H11N3O8S.Na/c20-14-3-1-2-10-9(14)4-5-11(15(10)21)17-18-12-6-8(28
(25,26)27)7-13(16(12)22)19(23)24;/h1-7,20-22H,(H,25,26,27);/q;+1/p-1/b18-17+
;
num_atoms 39
num_bonds 40
num_residues 0
sequence -
num_rings 3
logP 4.7883
PSA 196.81
MR 97.4644
$$$$
Why is there this error
==============================
*** Open Babel Warning in InChI code
93803-96-4.mol :Charges were rearranged; Proton(s) added/removed
Environment:
centos6.3,openbabel-2.3.2
The contents of the file tmp.mol
93803-96-4.mol
CheckMol TMF02:r0:m0
29 30 0 4 0 999 V2000
-3.9188 2.1434 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
-1.4437 0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
-1.0313 -0.0000 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
-1.4437 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
-2.2687 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
-2.6813 0.0000 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
-2.6813 1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5062 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 -1.4289 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
1.0313 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
1.4438 0.0000 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
2.2687 0.0000 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
2.6812 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
3.5062 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
3.9187 -1.4289 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
3.5062 -2.1434 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
2.6812 -2.1434 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
2.2687 -1.4289 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0
3.9188 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 01 0 1 0 0
3 4 02 0 1 0 0
4 5 01 0 1 0 0
5 6 02 0 1 0 0
6 7 01 0 1 0 0
2 7 02 0 1 0 0
8 9 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
2 8 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
6 12 1 0 0 0 0
5 15 1 0 0 0 0
16 17 2 0 0 0 0
18 19 01 0 1 0 0
19 20 02 0 1 0 0
20 21 01 0 1 0 0
21 22 02 0 1 0 0
22 23 01 0 1 0 0
23 24 02 0 1 0 0
24 25 01 0 1 0 0
25 26 02 0 1 0 0
26 27 01 0 1 0 0
18 27 02 0 1 0 0
22 27 01 0 2 0 0
23 28 1 0 0 0 0
18 29 1 0 0 0 0
17 19 1 0 0 0 0
4 16 1 0 0 0 0
M CHG 1 1 1
M CHG 1 11 -1
M CHG 1 12 1
M CHG 1 14 -1
M END
------------------------------------------------------------------------------
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