drug-repurposing-ml/SD000009.sdf at master · rmanicav/drug-repurposing-ml · GitHub

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
fluorouracil
  CDK     0628171801

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.1243    2.3587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -0.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -2.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    1.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <cdk:Title>
fluorouracil

> <Conformer>
1

> <SuperDrugID>
SD000009

$$$$