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rajarshi/gist:1364945

Created November 14, 2011 19:52
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mol file with R and atom alias
Raw
gistfile1.txt
463
CML DOM 12291008202D
35 39 0 0 0 0 0 0 0 0999 V2000
-2.0770 -0.1749 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 0.2560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 -1.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 1.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 -1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 -1.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -0.1449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 0.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4569 -0.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -0.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 0.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -1.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0298 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 14 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 26 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
24 25 2 0 0 0 0
24 34 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
A 1
2/1
M END
> <NSC>
463
> <Release>
December 2010
> <Structure Source>
DTP/NCI DIS export via molfile
> <CAS>
4845-99-2
> <Structure Evaluation>
Consistent with Molecular Formula
> <Molecular Formula in DIS>
C23H26N2O4.1/2H2O4S
> <Molecular Weight (nearest integer)>
444
> <dtpname:Chemical Name>
BRUCINE, SULFATE, HYDRATE
> <dtpname:9th C.I.>
Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1)
> <dtpname:8th C.I.>
Brucine, sulfate (2:1)
> <dtpname:VAN>
Brucine sulfate
$$$$
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