HTS1610-00888485
50 53 0 0 0 0 0 0 0 0999 V2000
1.5390 0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 -0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 2.1486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 0.6486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 3.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 2.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 2.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 -2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 -0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 -2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 4.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 4.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 -3.8514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 0.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4361 -1.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 -3.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 5.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 5.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 -4.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 -2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9561 -0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 6.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 -6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 -3.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9561 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 -6.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 -4.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 -6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 0.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 -1.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 3.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 4.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 4.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 3.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8385 -1.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 5.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 6.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 6.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 5.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 -2.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4757 0.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 -6.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4757 -1.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 -7.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 -4.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 -6.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
4 10 2 0 0 0 0
5 11 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 2 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
18 25 2 0 0 0 0
21 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
30 32 2 0 0 0 0
7 11 1 0 0 0 0
22 26 1 0 0 0 0
25 29 1 0 0 0 0
31 32 1 0 0 0 0
3 33 1 0 0 0 0
5 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
M END
>
HTS1610-00888485-01
>
Namiki1610
>
NS-006113888-0000
>
C21H18N3O5S3
>
488.586
>
-1
>
0
>
7
>
-4.9791
>
1.3198
>
0
>
-4.9183
>
1.4631
>
OC(c4cc(c(cc4Sc2ccccn2)Sc3ccccn3)S(N1CCOCC1)(=O)=O)=O
>
KSH2016-02121789
>
CHEMBL1305579
>
ZINC06328214
>
40605769 2261547
$$$$