Hello,
After looking at the email list and seeing that this error has cropped up
several times for aromatic/aliphatic heterocyclic nitrogens I still haven't
been able to resolve the valence =4 error for one of the azo groups in a
molecule that has 7. The first couple of azo groups seem to be interpreted
fine.
Am I doing something incorrect here or is the mol file not formatted properly?
Thanks
Brian
[16:50:29] Explicit valence for atom # 85 N, 4, is greater than permitted
[16:50:29] ERROR: Could not sanitize molecule ending on line 206
[16:50:29] ERROR: Explicit valence for atom # 85 N, 4, is greater than permitted
CHEMBL592333
3D
91 98 0 0 0 0 0 0 0 0999 V2000
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7.6967 -2.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.9817 -1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7075 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8956 -4.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5145 2.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8798 0.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3118 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3905 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0187 2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6272 3.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8204 4.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5179 4.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 5.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6673 2.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 5.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5680 4.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0958 -0.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 -4.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.8866 -5.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -6.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 -5.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6356 -5.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 -4.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1331 3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 4.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7840 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9196 6.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3718 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4420 2.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8710 1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.7855 6.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3923 6.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8786 1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0747 2.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5497 -2.9029 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
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-3.5805 8.3170 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
9.2243 5.6060 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
10.5994 6.3590 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
13.4890 2.2193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.0494 2.4295 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
11.6943 -4.1991 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.8782 -5.1236 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
3.4537 -7.0177 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4539 -8.1103 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
4.7687 -0.5531 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.1360 0.0648 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
7 12 1 0 0 0 0
31 33 1 0 0 0 0
9 8 1 0 0 0 0
63 50 1 0 0 0 0
9 10 1 0 0 0 0
45 51 1 0 0 0 0
34 35 1 0 0 0 0
51 52 1 0 0 0 0
10 11 1 0 0 0 0
36 37 1 0 0 0 0
34 37 1 0 0 0 0
38 33 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
38 40 1 0 0 0 0
5 53 1 0 0 0 0
32 39 1 0 0 0 0
25 54 1 0 0 0 0
39 40 1 0 0 0 0
46 55 1 0 0 0 0
35 64 1 0 0 0 0
41 35 1 0 0 0 0
31 56 1 0 0 0 0
5 6 1 0 0 0 0
10 57 1 0 0 0 0
41 42 1 0 0 0 0
34 58 1 0 0 0 0
38 42 1 0 0 0 0
29 59 1 0 0 0 0
37 43 1 0 0 0 0
6 60 1 0 0 0 0
7 8 1 0 0 0 0
26 61 1 0 0 0 0
43 44 1 0 0 0 0
11 62 1 0 0 0 0
41 44 1 0 0 0 0
9 21 1 0 0 0 0
40 63 1 0 0 0 0
22 23 1 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
33 65 1 0 0 0 0
1 2 1 0 0 0 0
20 66 1 0 0 0 0
15 17 1 0 0 0 0
66 67 1 0 0 0 0
30 45 1 0 0 0 0
23 68 1 0 0 0 0
1 6 1 0 0 0 0
68 69 1 0 0 0 0
2 3 1 0 0 0 0
3 70 1 0 0 0 0
27 22 1 0 0 0 0
70 71 1 0 0 0 0
23 24 1 0 0 0 0
43 72 1 0 0 0 0
45 48 1 0 0 0 0
72 73 1 0 0 0 0
29 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
14 74 1 0 0 0 0
36 47 1 0 0 0 0
18 75 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
7 76 1 0 0 0 0
28 27 1 0 0 0 0
76 77 1 0 0 0 0
3 4 1 0 0 0 0
73 78 2 3 0 0 0
4 5 1 0 0 0 0
78 79 2 0 0 0 0
17 20 1 0 0 0 0
50 80 2 3 0 0 0
14 18 1 0 0 0 0
80 81 2 0 0 0 0
28 30 1 0 0 0 0
67 82 2 3 0 0 0
29 30 1 0 0 0 0
82 83 2 0 0 0 0
24 49 1 0 0 0 0
77 84 2 3 0 0 0
18 19 1 0 0 0 0
84 85 2 0 0 0 0
4 21 1 0 0 0 0
71 86 2 0 0 0 0
1 49 1 0 0 0 0
86 87 2 0 0 0 0
19 20 1 0 0 0 0
69 88 2 3 0 0 0
31 32 1 0 0 0 0
88 89 2 0 0 0 0
16 32 1 0 0 0 0
52 90 2 3 0 0 0
16 19 1 0 0 0 0
90 91 2 0 0 0 0
M CHG 1 78 1
M CHG 1 79 -1
M CHG 1 80 1
M CHG 1 81 -1
M CHG 1 82 1
M CHG 1 83 -1
M CHG 1 84 1
M CHG 1 85 -1
M CHG 1 88 1
M CHG 1 89 -1
M CHG 1 90 1
M CHG 1 91 -1
M END
> <chembl_id> (540484)
CHEMBL592333
$$$$
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