C7H11N3
MOLSOFT 11061513452D
10 10 0 0 0 0 0 0 0 0999 V2000
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 N 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 1
6 7 2
7 8 1
8 9 2
10 5 2
9 10 1
M END
>
ZINC00001585
>
CC(C)Nc1ncccn1
$$$$
C11H11N3O2S
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
4.2000 -2.4249 0.0000 S 0 0 0
4.2000 -3.8249 0.0000 O 0 0 0
4.2000 -1.0249 0.0000 O 0 0 0
5.6000 -2.4249 0.0000 C 0 0 0
6.3000 -1.2124 0.0000 C 0 0 0
7.7000 -1.2124 0.0000 C 0 0 0
8.4000 -2.4249 0.0000 C 0 0 0
7.7000 -3.6373 0.0000 C 0 0 0
6.3000 -3.6373 0.0000 C 0 0 0
9.8000 -2.4249 0.0000 N 0 0 0
1 2 1
2 3 2
3 4 1
4 5 2
6 1 2
5 6 1
5 7 1
7 8 1
8 9 2
8 10 2
8 11 1
11 12 1
12 13 2
13 14 1
16 11 2
15 16 1
14 15 2
14 17 1
M END
>
ZINC00002105
>
c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N
$$$$
C14H11O2
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 C 0 0 0
6.3000 -1.2124 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 C 0 0 0
8.4000 0.0000 0.0000 C 0 0 0
9.1000 1.2124 0.0000 C 0 0 0
8.4000 2.4249 0.0000 O 0 0 0
10.5000 1.2124 0.0000 O 0 5 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 2
9 10 1
12 7 2
11 12 1
10 11 2
10 13 1
13 14 1
14 15 2
14 16 1
M CHG 1 16 -1
M END
>
ZINC00002318
>
c1ccc(cc1)c2ccc(cc2)CC(=O)[O-]
$$$$
C8H10N2OS
MOLSOFT 11061513452D
12 12 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 S 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
8 3 2
7 8 1
6 7 2
6 9 1
9 10 1
10 11 2
10 12 1
M END
>
ZINC00005473
>
COc1ccc(cc1)NC(=S)N
$$$$
C15H17NO2
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.5000 -3.6373 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-5.6000 -2.4249 0.0000 O 0 0 0
-3.5000 -1.2124 0.0000 N 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
0.0000 -2.4249 0.0000 C 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
2.1000 -3.6373 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 C 0 0 0
0.0000 -4.8497 0.0000 O 0 0 0
0.7000 -6.0622 0.0000 C 0 0 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 1
6 7 1
7 8 2
8 9 1
9 10 2
10 11 1
12 7 1
11 12 1
12 13 2
13 14 1
16 11 2
15 16 1
14 15 2
14 17 1
17 18 1
M END
>
ZINC00005608
>
CC(=O)NCCc1cccc2c1cc(cc2)OC
$$$$
C14H19NO2
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 O 0 0 0
8.4000 2.4249 0.0000 N 0 0 0
9.1000 3.6373 0.0000 C 0 0 0
10.5000 3.6373 0.0000 C 0 0 0
11.2000 2.4249 0.0000 O 0 0 0
10.5000 1.2124 0.0000 C 0 0 0
9.1000 1.2124 0.0000 C 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 1
9 10 1
10 11 2
10 12 1
12 13 1
13 14 1
14 15 1
15 16 1
17 12 1
16 17 1
M END
>
ZINC00012163
>
c1ccc(cc1)CCCC(=O)N2CCOCC2
$$$$
C10H13N2O
MOLSOFT 11061513452D
13 14 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
3.0368 -2.2528 0.0000 C 0 0 0
4.3157 -1.6834 0.0000 C 0 0 0
4.1694 -0.2911 0.0000 N 0 0 0
5.5282 -2.3834 0.0000 C 0 0 0
6.7406 -1.6834 0.0000 N 0 3 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
6 7 2
8 3 2
7 8 1
7 9 1
9 10 2
11 6 1
10 11 1
10 12 1
12 13 1
M CHG 1 13 1
M END
>
ZINC00012384
>
COc1ccc2c(c1)cc([nH]2)C[NH3+]
$$$$
C11H17N2O
MOLSOFT 11061513452D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 N 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
0.0000 -4.8497 0.0000 C 0 0 0
-1.4000 -4.8497 0.0000 N 0 3 0
-2.1000 -3.6373 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 2
4 5 1
5 6 2
6 7 1
8 3 1
7 8 2
8 9 1
9 10 1
10 11 1
11 12 1
12 13 1
14 9 1
13 14 1
M CHG 1 12 1
M END
>
ZINC00012687
>
COc1ccccc1N2CC[NH2+]CC2
$$$$
C7H11N3OS2
MOLSOFT 11061513452D
13 13 0 0 0 0 0 0 0 0999 V2000
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 S 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 N 0 0 0
2.1544 0.7000 0.0000 N 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 S 0 0 0
3.2870 -1.5229 0.0000 N 0 0 0
4.5660 -0.9535 0.0000 C 0 0 0
4.7123 0.4389 0.0000 O 0 0 0
5.6986 -1.7764 0.0000 C 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 2
6 7 1
7 8 2
9 5 1
8 9 1
8 10 1
10 11 1
11 12 2
11 13 1
M END
>
ZINC00017834
>
CC(C)Sc1nnc(s1)NC(=O)C
$$$$
C12H16N3S
MOLSOFT 11061513452D
16 18 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 N 0 3 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 C 0 0 0
5.0229 1.1326 0.0000 N 0 0 0
6.3544 0.7000 0.0000 C 0 0 0
7.5668 1.4000 0.0000 C 0 0 0
8.7792 0.7000 0.0000 C 0 0 0
8.7792 -0.7000 0.0000 C 0 0 0
7.5668 -1.4000 0.0000 C 0 0 0
6.3544 -0.7000 0.0000 C 0 0 0
5.0229 -1.1326 0.0000 S 0 0 0
1 2 1
2 3 1
3 4 1
4 5 1
7 2 1
6 7 1
5 6 1
5 8 1
8 9 2
9 10 1
10 11 1
11 12 2
12 13 1
13 14 2
15 10 2
14 15 1
16 8 1
15 16 1
M CHG 1 2 1
M END
>
ZINC00022035
>
C[NH+]1CCN(CC1)c2nc3ccccc3s2
$$$$
C8H14N3S
MOLSOFT 11061513452D
12 13 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 N 0 3 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 C 0 0 0
5.0229 1.1326 0.0000 N 0 0 0
6.3544 0.7000 0.0000 C 0 0 0
6.3544 -0.7000 0.0000 C 0 0 0
5.0229 -1.1326 0.0000 S 0 0 0
1 2 1
2 3 1
3 4 1
4 5 1
7 2 1
6 7 1
5 6 1
5 8 1
8 9 2
9 10 1
10 11 2
12 8 1
11 12 1
M CHG 1 2 1
M END
>
ZINC00022036
>
C[NH+]1CCN(CC1)c2nccs2
$$$$
C11H14FNO
MOLSOFT 11061513452D
14 14 0 0 0 0 0 0 0 0999 V2000
-3.5000 -2.6124 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-3.5000 0.1876 0.0000 C 0 0 0
-4.9000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 N 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 F 0 0 0
1 2 1
2 3 1
2 4 1
2 5 1
5 6 1
6 7 2
6 8 1
8 9 1
9 10 2
10 11 1
13 8 2
12 13 1
11 12 2
11 14 1
M END
>
ZINC00023883
>
CC(C)(C)NC(=O)c1ccc(cc1)F
$$$$
C11H17NO2S
MOLSOFT 11061513452D
15 15 0 0 0 0 0 0 0 0999 V2000
-4.9000 1.2124 0.0000 C 0 0 0
-3.5000 1.2124 0.0000 C 0 0 0
-2.8000 0.0000 0.0000 N 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-4.9000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 S 0 0 0
-1.4000 -1.4000 0.0000 O 0 0 0
-1.4000 1.4000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
1 2 1
2 3 1
4 5 1
3 4 1
3 6 1
6 7 2
6 8 2
6 9 1
9 10 2
10 11 1
11 12 2
14 9 1
13 14 2
12 13 1
12 15 1
M END
>
ZINC00028303
>
CCN(CC)S(=O)(=O)c1ccc(cc1)C
$$$$
C9H12N2O3
MOLSOFT 11061513452D
14 14 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 O 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
-0.0000 -4.8497 0.0000 C 0 0 0
-1.4000 -4.8497 0.0000 O 0 0 0
0.7000 -6.0622 0.0000 N 0 0 0
-0.0000 -7.2746 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 2
4 5 1
5 6 2
6 7 1
8 3 1
7 8 2
8 9 1
9 10 1
10 11 1
11 12 2
11 13 1
13 14 1
M END
>
ZINC00028415
>
COc1ccccc1OCC(=O)NN
$$$$
C11H17NO2S
MOLSOFT 11061513452D
15 15 0 0 1 0 0 0 0 0999 V2000
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 2
-2.1000 1.2124 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 S 0 0 0
3.6876 1.9124 0.0000 O 0 0 0
6.1124 0.5124 0.0000 O 0 0 0
5.6000 2.4249 0.0000 C 0 0 0
1 2 1
3 2 1
3 4 1 6
3 5 1
5 6 1
6 7 2
7 8 1
10 5 2
9 10 1
8 9 2
8 11 1
11 12 1
12 13 2
12 14 2
12 15 1
M END
>
ZINC00029515
>
CC[C@H](C)c1ccc(cc1)NS(=O)(=O)C
$$$$
C11H11N5O2
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
7.1229 2.3451 0.0000 C 0 0 0
8.4544 1.9124 0.0000 N 0 0 0
8.4544 0.5124 0.0000 N 0 0 0
7.1229 0.0798 0.0000 C 0 0 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 1
6 7 2
7 8 1
10 5 2
9 10 1
8 9 2
8 11 1
11 12 2
11 13 1
13 14 1
14 15 1
15 16 2
16 17 1
18 14 1
17 18 2
M END
>
ZINC00030082
>
CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2
$$$$
C11H20N2O2
MOLSOFT 11061513452D
15 16 0 0 1 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 1
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
0.7000 -3.6373 0.0000 N 0 0 0
2.1000 -3.6373 0.0000 C 0 0 0
2.8000 -4.8497 0.0000 C 0 0 0
2.1000 -6.0622 0.0000 O 0 0 0
0.7000 -6.0622 0.0000 C 0 0 0
-0.0000 -4.8497 0.0000 C 0 0 0
2 1 1 1
2 3 1
3 4 1
4 5 1
5 6 1
2 7 1
6 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 1
12 13 1
13 14 1
15 10 1
14 15 1
M END
>
ZINC00030267
>
C[C@H]1CCCCN1C(=O)N2CCOCC2
$$$$
C14H20N2O2
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-2.1000 1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
9.1000 1.2124 0.0000 O 0 0 0
8.4000 0.0000 0.0000 C 0 0 0
7.0000 0.0000 0.0000 C 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 2
6 7 1
9 4 2
8 9 1
7 8 2
7 10 1
10 11 1
11 12 2
11 13 1
13 14 1
14 15 1
15 16 1
16 17 1
18 13 1
17 18 1
M END
>
ZINC00030382
>
CC(C)c1ccc(cc1)NC(=O)N2CCOCC2
$$$$
C15H22N2O
MOLSOFT 11061513452D
18 19 0 0 1 0 0 0 0 0999 V2000
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 1
-1.4000 -2.4249 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 N 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 C 0 0 0
6.3000 -1.2124 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 C 0 0 0
1 2 1
3 2 1
3 4 1 6
3 5 1
5 6 2
5 7 1
7 8 1
8 9 1
9 10 1
12 7 1
11 12 1
10 11 1
10 13 1
13 14 1
14 15 2
15 16 1
16 17 2
18 13 2
17 18 1
M END
>
ZINC00030417
>
CC[C@@H](C)C(=O)N1CCN(CC1)c2ccccc2
$$$$
C12H10ClN3O
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 N 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 N 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
7.0000 4.8497 0.0000 C 0 0 0
8.4000 4.8497 0.0000 C 0 0 0
9.1000 3.6373 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
9.1000 6.0622 0.0000 Cl 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 1
12 13 2
13 14 1
16 11 2
15 16 1
14 15 2
14 17 1
M END
>
ZINC00030531
>
c1cnc(nc1)NC(=O)Cc2ccc(cc2)Cl
$$$$
C14H15NOS
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 O 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
9.2229 3.5575 0.0000 C 0 0 0
10.5544 3.1249 0.0000 C 0 0 0
10.5544 1.7249 0.0000 C 0 0 0
9.2229 1.2922 0.0000 S 0 0 0
1 2 1
2 3 1
3 4 2
4 5 1
7 2 2
6 7 1
5 6 2
5 8 1
8 9 1
9 10 1
10 11 2
10 12 1
12 13 1
13 14 2
14 15 1
15 16 2
17 13 1
16 17 1
M END
>
ZINC00030723
>
Cc1ccc(cc1)CNC(=O)Cc2cccs2
$$$$
C14H21NO
MOLSOFT 11061513452D
16 16 0 0 1 0 0 0 0 0999 V2000
-6.3000 -3.6373 0.0000 C 0 0 0
-5.6000 -2.4249 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 2
-4.2000 -0.0000 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
-0.0000 2.4249 0.0000 C 0 0 0
1 2 1
2 3 1
4 3 1
4 5 1 6
4 6 1
6 7 2
6 8 1
8 9 1
9 10 2
11 12 2
12 13 1
14 9 1
13 14 2
14 15 1
10 11 1
10 16 1
M END
>
ZINC00030738
>
CCC[C@H](C)C(=O)Nc1c(cccc1C)C
$$$$
C13H18N2O2
MOLSOFT 11061513452D
17 17 0 0 0 0 0 0 0 0999 V2000
-3.5000 -3.6373 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-5.6000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 2
5 7 1
7 8 1
8 9 1
9 10 2
10 11 1
13 8 2
12 13 1
11 12 2
11 14 1
14 15 1
15 16 2
15 17 1
M END
>
ZINC00030858
>
CC(C)CC(=O)Nc1ccc(cc1)NC(=O)C
$$$$
C13H14N2O3
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.1229 2.3451 0.0000 C 0 0 0
8.4544 1.9124 0.0000 C 0 0 0
8.4544 0.5124 0.0000 O 0 0 0
7.1229 0.0798 0.0000 N 0 0 0
9.5870 2.7353 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 1
5 6 2
6 7 1
9 4 2
8 9 1
7 8 2
7 10 1
10 11 2
10 12 1
12 13 1
13 14 1
14 15 2
17 13 2
16 17 1
15 16 1
15 18 1
M END
>
ZINC00031636
>
CCOc1ccc(cc1)C(=O)Nc2cc(on2)C
$$$$
C12H11N5O
MOLSOFT 11061513452D
18 20 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 C 0 0 0
6.3000 -1.2124 0.0000 C 0 0 0
6.7326 0.1190 0.0000 N 0 0 0
5.6000 0.9419 0.0000 C 0 0 0
4.4674 0.1190 0.0000 N 0 0 0
7.0000 -2.4249 0.0000 N 0 0 0
6.3000 -3.6373 0.0000 C 0 0 0
4.9000 -3.6373 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
6 7 2
8 3 2
7 8 1
7 9 1
9 10 1
10 11 1
11 12 2
13 14 1
15 11 1
14 15 2
12 13 1
12 16 1
16 17 2
18 10 2
17 18 1
M END
>
ZINC00031969
>
COc1cccc(c1)Nc2c3c([nH]cn3)ncn2
$$$$
C12H11N5O
MOLSOFT 11061513452D
18 20 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
4.9000 3.6373 0.0000 C 0 0 0
3.9632 4.6777 0.0000 N 0 0 0
2.6843 4.1083 0.0000 C 0 0 0
2.8306 2.7159 0.0000 N 0 0 0
6.3000 3.6373 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
8 3 2
7 8 1
6 7 2
6 9 1
9 10 1
10 11 1
11 12 2
13 14 1
15 11 1
14 15 2
12 13 1
12 16 1
16 17 2
18 10 2
17 18 1
M END
>
ZINC00032156
>
COc1ccc(cc1)Nc2c3c([nH]cn3)ncn2
$$$$
C13H16N2O3
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-2.1000 1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 -3.6373 0.0000 N 0 0 0
6.3000 -3.6373 0.0000 C 0 0 0
7.0000 -4.8497 0.0000 C 0 0 0
6.3000 -6.0622 0.0000 O 0 0 0
4.9000 -6.0622 0.0000 C 0 0 0
4.2000 -4.8497 0.0000 C 0 0 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 2
6 7 1
7 8 2
9 4 2
8 9 1
8 10 1
10 11 1
11 12 2
11 13 1
13 14 1
14 15 1
15 16 1
16 17 1
18 13 1
17 18 1
M END
>
ZINC00032414
>
CC(=O)c1cccc(c1)NC(=O)N2CCOCC2
$$$$
C13H12N4
MOLSOFT 11061513452D
17 19 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.3306 2.4914 0.0000 N 0 0 0
5.3710 3.4282 0.0000 C 0 0 0
5.3710 4.8282 0.0000 C 0 0 0
6.5834 5.5282 0.0000 C 0 0 0
7.7958 4.8282 0.0000 C 0 0 0
7.7958 3.4282 0.0000 C 0 0 0
6.5834 2.7282 0.0000 C 0 0 0
6.2923 1.3588 0.0000 N 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
5 7 1
4 5 1
4 8 1
8 9 1
9 10 1
10 11 1
11 12 1
12 13 2
13 14 1
14 15 2
16 11 2
15 16 1
17 9 2
16 17 1
M END
>
ZINC00033917
>
c1ccc(c(c1)N)Nc2[nH]c3ccccc3n2
$$$$
C7H14N3
MOLSOFT 11061513452D
10 10 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 N 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 N 0 0 0
3.2870 -1.5229 0.0000 C 0 0 0
4.5660 -0.9535 0.0000 N 0 3 0
5.6986 -1.7764 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
7 3 1
6 7 2
6 8 1
8 9 1
9 10 1
M CHG 1 9 1
M END
>
ZINC00034155
>
CCn1ccc(n1)C[NH2+]C
$$$$
C7H14N3
MOLSOFT 11061513452D
10 10 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 N 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 N 0 0 0
0.3903 2.4641 0.0000 C 0 0 0
-0.9791 2.7552 0.0000 N 0 3 0
-1.4118 4.0867 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
5 6 1
7 3 1
6 7 2
4 5 2
4 8 1
8 9 1
9 10 1
M CHG 1 9 1
M END
>
ZINC00034156
>
CCn1c(ccn1)C[NH2+]C
$$$$
C12H10NO5
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 N 0 0 0
0.5694 -3.7038 0.0000 C 0 0 0
1.9388 -3.9949 0.0000 O 0 0 0
-0.4710 -4.6406 0.0000 C 0 0 0
-1.6834 -3.9406 0.0000 C 0 0 0
-1.3923 -2.5712 0.0000 C 0 0 0
-2.3291 -1.5308 0.0000 O 0 0 0
2.8000 2.4249 0.0000 O 0 0 0
2.1000 3.6373 0.0000 C 0 0 0
2.8000 4.8497 0.0000 C 0 0 0
4.2000 4.8497 0.0000 O 0 0 0
2.1000 6.0622 0.0000 O 0 5 0
1 2 2
2 3 1
4 5 1
6 1 1
5 6 2
6 7 1
7 8 1
8 9 2
8 10 1
10 11 1
12 7 1
11 12 1
12 13 2
3 4 2
3 14 1
14 15 1
15 16 1
16 17 2
16 18 1
M CHG 1 18 -1
M END
>
ZINC00034208
>
c1cc(ccc1N2C(=O)CCC2=O)OCC(=O)[O-]
$$$$
C12H15F2N2O
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 N 0 3 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
4.9000 3.6373 0.0000 C 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
8.4000 2.4249 0.0000 F 0 0 0
7.0000 4.8497 0.0000 F 0 0 0
1 2 1
2 3 1
3 4 1
4 5 1
7 2 1
6 7 1
5 6 1
5 8 1
8 9 2
8 10 1
10 11 1
11 12 2
12 13 1
15 10 2
14 15 1
14 16 1
13 14 2
13 17 1
M CHG 1 2 1
M END
>
ZINC00034471
>
C[NH+]1CCN(CC1)C(=O)c2ccc(c(c2)F)F
$$$$
C13H15F2NO
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 F 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
4.1114 2.3692 0.0000 C 0 0 0
4.5240 3.7070 0.0000 C 0 0 0
5.8272 4.2184 0.0000 C 0 0 0
7.0397 3.5184 0.0000 C 0 0 0
7.2483 2.1341 0.0000 C 0 0 0
6.2961 1.1078 0.0000 C 0 0 0
2.8000 2.4249 0.0000 F 0 0 0
1 2 1
2 3 2
6 1 2
5 6 1
5 7 1
4 5 2
4 8 1
8 9 2
8 10 1
10 11 1
11 12 1
12 13 1
13 14 1
14 15 1
16 10 1
15 16 1
3 4 1
3 17 1
M END
>
ZINC00035195
>
c1cc(c(c(c1)F)C(=O)N2CCCCCC2)F
$$$$
C14H17NO3
MOLSOFT 11061513452D
18 20 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
0.7000 -3.6373 0.0000 N 0 0 0
2.0961 -3.5327 0.0000 C 0 0 0
3.0483 -4.5590 0.0000 C 0 0 0
2.8397 -5.9433 0.0000 C 0 0 0
1.6272 -6.6433 0.0000 C 0 0 0
0.3240 -6.1318 0.0000 C 0 0 0
-0.0886 -4.7940 0.0000 C 0 0 0
4.1694 0.2911 0.0000 O 0 0 0
4.3157 1.6834 0.0000 C 0 0 0
3.0368 2.2528 0.0000 O 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
6 7 1
7 8 2
7 9 1
9 10 1
10 11 1
11 12 1
12 13 1
13 14 1
15 9 1
14 15 1
4 5 1
4 16 1
16 17 1
18 3 1
17 18 1
M END
>
ZINC00035394
>
c1cc2c(cc1C(=O)N3CCCCCC3)OCO2
$$$$
C10H8F3NO2
MOLSOFT 11061513452D
16 16 0 0 0 0 0 0 0 0999 V2000
-2.1000 1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 -3.6373 0.0000 C 0 0 0
6.1124 -2.9373 0.0000 F 0 0 0
3.6876 -4.3373 0.0000 F 0 0 0
5.6000 -4.8497 0.0000 F 0 0 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 2
6 7 1
7 8 2
9 4 2
8 9 1
8 10 1
10 11 1
11 12 2
11 13 1
13 14 1
13 15 1
13 16 1
M END
>
ZINC00035855
>
CC(=O)c1cccc(c1)NC(=O)C(F)(F)F
$$$$
C14H14N2O2
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 O 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
4.9000 3.6373 0.0000 C 0 0 0
6.3000 3.6373 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 2
3 5 1
5 6 1
6 7 1
7 8 2
8 9 1
11 6 2
10 11 1
9 10 2
9 12 1
12 13 1
13 14 1
14 15 2
15 16 1
16 17 2
18 13 2
17 18 1
M END
>
ZINC00036068
>
COC(=O)Nc1ccc(cc1)Cc2ccncc2
$$$$
C12H11N3O
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
7.0000 4.8497 0.0000 C 0 0 0
8.4000 4.8497 0.0000 C 0 0 0
9.1000 3.6373 0.0000 N 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 1
12 13 2
13 14 1
14 15 2
16 11 2
15 16 1
M END
>
ZINC00037406
>
c1ccc(cc1)NC(=O)Nc2cccnc2
$$$$
C8H7NO2
MOLSOFT 11061513452D
11 12 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 N 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
3.3668 1.4000 0.0000 C 0 0 0
4.5792 0.7000 0.0000 C 0 0 0
4.5792 -0.7000 0.0000 C 0 0 0
3.3668 -1.4000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 O 0 0 0
5.7917 -1.4000 0.0000 O 0 0 0
1 2 1
2 3 2
3 4 1
4 5 1
5 6 2
6 7 1
9 4 2
8 9 1
10 2 1
9 10 1
7 8 2
7 11 1
M END
>
ZINC00039661
>
Cc1nc2ccc(cc2o1)O
$$$$
C8H11N5O2
MOLSOFT 11061513452D
15 16 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 N 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
2.1000 -1.2124 0.0000 N 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 O 0 0 0
2.5326 2.5439 0.0000 N 0 0 0
1.4000 3.3668 0.0000 C 0 0 0
0.2674 2.5439 0.0000 N 0 0 0
1.4000 4.7668 0.0000 N 0 0 0
2.6124 5.4668 0.0000 C 0 0 0
0.1876 5.4668 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 2
5 6 2
5 7 1
8 2 1
7 8 1
8 9 2
4 5 1
4 10 1
10 11 1
12 3 1
11 12 2
11 13 1
13 14 1
13 15 1
M END
>
ZINC00039724
>
Cn1c2c(c(=O)[nH]c1=O)[nH]c(n2)N(C)C
$$$$
C10H12N2O3
MOLSOFT 11061513452D
15 15 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 O 0 0 0
8.4000 2.4249 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
8 3 2
7 8 1
6 7 2
6 9 1
9 10 2
9 11 1
11 12 1
12 13 1
13 14 2
13 15 1
M END
>
ZINC00040120
>
COc1ccc(cc1)C(=O)NCC(=O)N
$$$$
C11H11N3O
MOLSOFT 11061513452D
15 16 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
2.8000 2.4249 0.0000 C 0 0 0
2.1000 3.6373 0.0000 C 0 0 0
2.8000 4.8497 0.0000 C 0 0 0
4.2000 4.8497 0.0000 C 0 0 0
4.9000 3.6373 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
6 7 2
8 3 2
7 8 1
7 9 1
5 6 1
5 10 1
10 11 1
11 12 2
12 13 1
13 14 2
15 10 2
14 15 1
M END
>
ZINC00040343
>
COc1cc(nc(n1)N)c2ccccc2
$$$$
C12H12N4O2
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 N 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 N 0 0 0
3.2870 1.5229 0.0000 N 0 0 0
3.1407 2.9152 0.0000 C 0 0 0
1.8617 3.4847 0.0000 O 0 0 0
4.2733 3.7381 0.0000 C 0 0 0
4.1269 5.1305 0.0000 C 0 0 0
5.2596 5.9534 0.0000 C 0 0 0
6.5385 5.3839 0.0000 C 0 0 0
6.6849 3.9916 0.0000 C 0 0 0
5.5522 3.1687 0.0000 C 0 0 0
0.3903 2.4641 0.0000 C 0 0 0
1.3271 3.5045 0.0000 O 0 0 0
-0.9791 2.7552 0.0000 N 0 0 0
1 2 1
2 3 1
6 2 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 2
12 13 1
13 14 2
15 10 2
14 15 1
3 4 2
3 16 1
16 17 2
16 18 1
M END
>
ZINC00040636
>
Cn1c(c(cn1)NC(=O)c2ccccc2)C(=O)N
$$$$
C12H14NOS
MOLSOFT 11061513452D
15 16 0 0 0 0 0 0 0 0999 V2000
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 S 0 0 0
0.8229 -1.1326 0.0000 C 0 0 0
3.2870 1.5229 0.0000 C 0 0 0
3.1407 2.9152 0.0000 N 0 3 0
4.2733 3.7381 0.0000 C 0 0 0
4.1269 5.1305 0.0000 C 0 0 0
2.8480 5.6999 0.0000 C 0 0 0
2.7016 7.0922 0.0000 C 0 0 0
3.8343 7.9151 0.0000 C 0 0 0
5.1132 7.3457 0.0000 C 0 0 0
5.2596 5.9534 0.0000 C 0 0 0
3.6879 9.3075 0.0000 O 0 0 0
1 2 1
2 3 2
5 1 2
4 5 1
3 4 1
3 6 1
6 7 1
7 8 1
8 9 1
9 10 1
10 11 2
11 12 1
14 9 2
13 14 1
12 13 2
12 15 1
M CHG 1 7 1
M END
>
ZINC00040682
>
c1cc(sc1)C[NH2+]Cc2ccc(cc2)O
$$$$
C14H14N2O2
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 O 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 O 0 0 0
8.4000 2.4249 0.0000 N 0 0 0
9.1000 3.6373 0.0000 C 0 0 0
8.4000 4.8497 0.0000 C 0 0 0
9.1000 6.0622 0.0000 C 0 0 0
10.5000 6.0622 0.0000 C 0 0 0
11.2000 4.8497 0.0000 C 0 0 0
10.5000 3.6373 0.0000 C 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 1
9 10 1
10 11 2
10 12 1
12 13 1
13 14 1
14 15 2
15 16 1
16 17 2
18 13 2
17 18 1
M END
>
ZINC00041395
>
c1ccc(cc1)CONC(=O)Nc2ccccc2
$$$$
C13H18NO3
MOLSOFT 11061513452D
17 19 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
0.7000 -3.6373 0.0000 N 0 3 0
2.1000 -3.6373 0.0000 C 0 0 0
2.8000 -4.8497 0.0000 C 0 0 0
2.1000 -6.0622 0.0000 C 0 0 0
0.7000 -6.0622 0.0000 C 0 0 0
-0.0000 -4.8497 0.0000 C 0 0 0
2.8000 -7.2746 0.0000 O 0 0 0
4.1694 0.2911 0.0000 O 0 0 0
4.3157 1.6834 0.0000 C 0 0 0
3.0368 2.2528 0.0000 O 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
6 7 1
7 8 1
8 9 1
9 10 1
10 11 1
13 8 1
12 13 1
11 12 1
11 14 1
4 5 1
4 15 1
15 16 1
17 3 1
16 17 1
M CHG 1 8 1
M END
>
ZINC00042082
>
c1cc2c(cc1C[NH+]3CCC(CC3)O)OCO2
$$$$
C13H23N2O
MOLSOFT 11061513452D
16 17 0 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 2
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 2.4249 0.0000 C 0 0 0
2.1000 3.6373 0.0000 N 0 3 0
0.7000 3.6373 0.0000 C 0 0 0
-0.0000 4.8497 0.0000 C 0 0 0
0.7000 6.0622 0.0000 C 0 0 0
2.1000 6.0622 0.0000 C 0 0 0
2.8000 4.8497 0.0000 C 0 0 0
-0.0000 7.2746 0.0000 C 0 0 0
0.7000 8.4871 0.0000 O 0 0 0
-1.4000 7.2746 0.0000 N 0 0 0
1 2 1
3 2 1
4 5 1
6 1 1
5 6 2
3 4 1
3 7 1 1
7 8 1
8 9 1
9 10 1
10 11 1
13 8 1
12 13 1
11 12 1
11 14 1
14 15 2
14 16 1
M CHG 1 8 1
M END
>
ZINC00042133
>
C1C[C@H](CC=C1)C[NH+]2CCC(CC2)C(=O)N
$$$$
C14H22NO2
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 N 0 3 0
4.2000 2.4249 0.0000 C 0 0 0
4.9000 3.6373 0.0000 C 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 4.8497 0.0000 O 0 0 0
1 2 1
2 3 1
3 4 1
4 5 1
5 6 2
6 7 1
9 4 2
8 9 1
7 8 2
7 10 1
10 11 1
11 12 1
12 13 1
13 14 1
16 11 1
15 16 1
14 15 1
14 17 1
M CHG 1 11 1
M END
>
ZINC00042939
>
CCOc1ccc(cc1)C[NH+]2CCC(CC2)O
$$$$
C12H22N2O2
MOLSOFT 11061513452D
16 17 0 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 1
9.2229 3.5575 0.0000 C 0 0 0
10.5544 3.1249 0.0000 C 0 0 0
10.5544 1.7249 0.0000 C 0 0 0
9.2229 1.2922 0.0000 O 0 0 0
1 2 1
2 3 1
3 4 1
6 1 1
5 6 1
4 5 1
4 7 1
7 8 1
8 9 2
8 10 1
10 11 1
12 11 1 1
12 13 1
13 14 1
14 15 1
12 16 1
15 16 1
M END
>
ZINC00046867
>
C1CCC(CC1)NC(=O)NC[C@H]2CCCO2
$$$$
C9H11NO2
MOLSOFT 11061513452D
12 12 0 0 0 0 0 0 0 0999 V2000
-5.6000 -2.4249 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 O 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
4 6 1
6 7 1
7 8 1
8 9 2
9 10 1
10 11 2
12 7 2
11 12 1
M END
>
ZINC00047226
>
COCC(=O)Nc1ccccc1
$$$$
C10H11NO3
MOLSOFT 11061513452D
14 14 0 0 0 0 0 0 0 0999 V2000
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 1
6 7 2
7 8 1
10 5 2
9 10 1
8 9 2
8 11 1
11 12 2
11 13 1
13 14 1
M END
>
ZINC00049688
>
CC(=O)Oc1ccc(cc1)C(=O)NC
$$$$
C12H16ClN2O
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 Cl 0 0 0
2.8000 2.4249 0.0000 N 0 0 0
2.1000 3.6373 0.0000 C 0 0 0
0.7000 3.6373 0.0000 O 0 0 0
2.8000 4.8497 0.0000 C 0 0 0
2.1000 6.0622 0.0000 N 0 3 0
0.7077 6.2085 0.0000 C 0 0 0
0.4166 7.5779 0.0000 C 0 0 0
1.6290 8.2779 0.0000 C 0 0 0
2.6694 7.3411 0.0000 C 0 0 0
1 2 1
2 3 2
4 5 2
6 1 2
5 6 1
5 7 1
3 4 1
3 8 1
8 9 1
9 10 2
9 11 1
11 12 1
12 13 1
13 14 1
14 15 1
16 12 1
15 16 1
M CHG 1 12 1
M END
>
ZINC00050238
>
c1cc(cc(c1)Cl)NC(=O)C[NH+]2CCCC2
$$$$
C13H16N2O3
MOLSOFT 11061513452D
18 19 0 0 1 0 0 0 0 0999 V2000
-4.2000 -0.0000 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 C 0 0 2
5.0229 1.1326 0.0000 C 0 0 0
4.5903 2.4641 0.0000 O 0 0 0
6.3544 0.7000 0.0000 N 0 0 0
6.3544 -0.7000 0.0000 C 0 0 0
7.4870 -1.5229 0.0000 O 0 0 0
5.0229 -1.1326 0.0000 N 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 1
6 7 1
7 8 2
8 9 1
11 6 2
10 11 1
9 10 2
12 9 1 6
12 13 1
13 14 2
13 15 1
15 16 1
16 17 2
12 18 1
16 18 1
M END
>
ZINC00050930
>
CC(C)COc1ccc(cc1)[C@@H]2C(=O)NC(=O)N2
$$$$
C15H20N2O
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-5.6000 -3.8249 0.0000 C 0 0 0
-5.6000 -2.4249 0.0000 C 0 0 0
-5.6000 -1.0249 0.0000 C 0 0 0
-7.0000 -2.4249 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -3.6373 0.0000 O 0 0 0
-3.5000 -1.2124 0.0000 N 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 N 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 C 0 0 0
0.5318 -2.5020 0.0000 C 0 0 0
1.5722 -3.4388 0.0000 C 0 0 0
2.9037 -3.0062 0.0000 C 0 0 0
3.1948 -1.6368 0.0000 C 0 0 0
1 2 1
2 3 1
2 4 1
2 5 1
5 6 2
5 7 1
7 8 1
8 9 1
9 10 1
10 11 2
11 12 1
12 13 1
14 10 1
13 14 2
14 15 1
15 16 2
16 17 1
18 13 1
17 18 2
M END
>
ZINC00051337
>
CC(C)(C)C(=O)NCCc1c[nH]c2c1cccc2
$$$$
C12H12N2O3
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 O 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
7.0000 4.8497 0.0000 N 0 0 0
8.4000 4.8497 0.0000 C 0 0 0
9.1000 6.0622 0.0000 O 0 0 0
9.1000 3.6373 0.0000 N 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
9.1000 1.2124 0.0000 O 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 1
9 10 1
10 11 2
11 12 1
12 13 1
13 14 2
13 15 1
16 10 1
15 16 1
16 17 2
M END
>
ZINC00051670
>
c1ccc(cc1)COCc2c[nH]c(=O)[nH]c2=O
$$$$
C10H13NO4S
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-5.6000 -2.4249 0.0000 C 0 0 0
-4.9000 -1.2124 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 S 0 0 0
-3.5000 -2.6124 0.0000 O 0 0 0
-3.5000 0.1876 0.0000 O 0 0 0
-2.1000 -1.2124 0.0000 N 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
3.0368 -2.2528 0.0000 O 0 0 0
4.3157 -1.6834 0.0000 C 0 0 0
4.1694 -0.2911 0.0000 O 0 0 0
1 2 1
2 3 1
3 4 2
3 5 2
3 6 1
6 7 1
7 8 1
8 9 1
9 10 2
10 11 1
11 12 2
13 8 2
12 13 1
12 14 1
14 15 1
16 11 1
15 16 1
M END
>
ZINC00054604
>
CCS(=O)(=O)NCc1ccc2c(c1)OCO2
$$$$
C14H14FNO
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 C 0 0 0
4.2000 -2.4249 0.0000 N 0 0 0
4.9000 -3.6373 0.0000 C 0 0 0
6.3000 -3.6373 0.0000 C 0 0 0
7.0000 -4.8497 0.0000 C 0 0 0
6.3000 -6.0622 0.0000 C 0 0 0
4.9000 -6.0622 0.0000 C 0 0 0
4.2000 -4.8497 0.0000 C 0 0 0
7.0000 -7.2746 0.0000 F 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 O 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
5 7 1
7 8 1
8 9 1
9 10 1
10 11 2
11 12 1
14 9 2
13 14 1
12 13 2
12 15 1
4 5 1
4 16 1
16 17 1
M END
>
ZINC00054712
>
c1ccc(c(c1)CNc2ccc(cc2)F)CO
$$$$
C9H9N3O3
MOLSOFT 11061513452D
15 16 0 0 0 0 0 0 0 0999 V2000
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 O 0 0 0
0.8229 -1.1326 0.0000 C 0 0 0
3.2870 1.5229 0.0000 C 0 0 0
3.1407 2.9152 0.0000 N 0 0 0
4.2733 3.7381 0.0000 C 0 0 0
4.1269 5.1305 0.0000 C 0 0 0
5.2596 5.9534 0.0000 N 0 0 0
6.5385 5.3839 0.0000 C 0 0 0
7.6712 6.2068 0.0000 O 0 0 0
6.6849 3.9916 0.0000 N 0 0 0
5.5522 3.1687 0.0000 C 0 0 0
5.6986 1.7764 0.0000 O 0 0 0
1 2 1
2 3 2
5 1 2
4 5 1
3 4 1
3 6 1
6 7 1
7 8 1
8 9 2
9 10 1
10 11 1
11 12 2
11 13 1
14 8 1
13 14 1
14 15 2
M END
>
ZINC00055841
>
c1cc(oc1)CNc2c[nH]c(=O)[nH]c2=O
$$$$
C8H11N3O3
MOLSOFT 11061513452D
14 15 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 2.4249 0.0000 O 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 O 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
-0.0000 2.4249 0.0000 N 0 0 0
-1.4000 2.4249 0.0000 C 0 0 0
-2.1000 3.6373 0.0000 C 0 0 0
-1.4000 4.8497 0.0000 O 0 0 0
0.0000 4.8497 0.0000 C 0 0 0
0.7000 3.6373 0.0000 C 0 0 0
1 2 2
3 4 2
3 5 1
5 6 1
6 7 2
8 1 1
6 8 1
2 3 1
2 9 1
9 10 1
10 11 1
11 12 1
12 13 1
14 9 1
13 14 1
M END
>
ZINC00055860
>
c1c(c(=O)[nH]c(=O)[nH]1)N2CCOCC2
$$$$
C12H9O5
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 C 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -3.6373 0.0000 O 0 0 0
2.8000 -2.4249 0.0000 O 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
2.8000 2.4249 0.0000 O 0 0 0
4.9000 3.6373 0.0000 O 0 5 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
6 7 1
8 9 1
9 10 2
9 11 1
12 6 2
11 12 1
13 3 2
12 13 1
7 8 2
7 14 1
14 15 1
15 16 2
15 17 1
M CHG 1 17 -1
M END
>
ZINC00056577
>
COc1ccc2c(cc(=O)oc2c1)CC(=O)[O-]
$$$$
C13H19N2O
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-4.2000 -0.0000 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 N 0 3 0
-4.2000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 N 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 C 0 0 0
0.5318 -2.5020 0.0000 C 0 0 0
1.5722 -3.4388 0.0000 C 0 0 0
2.9037 -3.0062 0.0000 C 0 0 0
3.1948 -1.6368 0.0000 C 0 0 0
1.2811 -4.8082 0.0000 O 0 0 0
2.3216 -5.7450 0.0000 C 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 1
6 7 2
7 8 1
8 9 1
10 6 1
9 10 2
10 11 1
11 12 2
14 9 1
13 14 2
12 13 1
12 15 1
15 16 1
M CHG 1 2 1
M END
>
ZINC00057152
>
C[NH+](C)CCc1c[nH]c2c1cc(cc2)OC
$$$$
C12H17N2O
MOLSOFT 11061513452D
15 16 0 0 0 0 0 0 0 0999 V2000
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 N 0 3 0
-3.5000 -1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 N 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 C 0 0 0
0.5318 -2.5020 0.0000 C 0 0 0
1.5722 -3.4388 0.0000 C 0 0 0
2.9037 -3.0062 0.0000 C 0 0 0
3.1948 -1.6368 0.0000 C 0 0 0
1.2811 -4.8082 0.0000 O 0 0 0
2.3216 -5.7450 0.0000 C 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 2
6 7 1
7 8 1
9 5 1
8 9 2
9 10 1
10 11 2
13 8 1
12 13 2
11 12 1
11 14 1
14 15 1
M CHG 1 2 1
M END
>
ZINC00057161
>
C[NH+](C)Cc1c[nH]c2c1cc(cc2)OC
$$$$
C11H11N3OS
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 C 0 0 0
5.0229 1.1326 0.0000 C 0 0 0
6.3544 0.7000 0.0000 S 0 0 0
6.3544 -0.7000 0.0000 C 0 0 0
5.0229 -1.1326 0.0000 N 0 0 0
7.4870 -1.5229 0.0000 N 0 0 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 1
6 7 2
7 8 1
10 5 2
9 10 1
8 9 2
8 11 1
11 12 2
12 13 1
13 14 1
15 11 1
14 15 2
14 16 1
M END
>
ZINC00058195
>
CC(=O)Nc1ccc(cc1)c2csc(n2)N
$$$$
C13H21N2O
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-2.1000 1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
0.0000 0.0000 0.0000 N 0 3 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 C 0 0 0
6.3000 -1.2124 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 C 0 0 0
8.4000 0.0000 0.0000 O 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 1
6 7 1
9 4 1
8 9 1
7 8 1
7 10 1
10 11 1
11 12 2
12 13 1
15 10 2
14 15 1
13 14 2
13 16 1
M CHG 1 4 1
M END
>
ZINC00058265
>
CC(C)[NH+]1CCN(CC1)c2ccc(cc2)O
$$$$
C13H18N2O2
MOLSOFT 11061513452D
17 17 0 0 1 0 0 0 0 0999 V2000
-5.6000 -2.4249 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 2
-4.2000 -0.0000 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 N 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
1 2 1
3 2 1
3 4 1 6
3 5 1
5 6 1
6 7 2
6 8 1
8 9 1
9 10 2
10 11 1
13 8 2
12 13 1
11 12 2
11 14 1
14 15 1
15 16 2
15 17 1
M END
>
ZINC00060674
>
CC[C@H](C)NC(=O)c1ccc(cc1)NC(=O)C
$$$$
C11H12N2O2
MOLSOFT 11061513452D
15 15 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 O 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
9.8000 2.4249 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
8 3 2
7 8 1
6 7 2
6 9 1
9 10 1
10 11 1
11 12 2
11 13 1
13 14 1
14 15 3
M END
>
ZINC00060967
>
COc1ccc(cc1)CNC(=O)CC#N
$$$$
C14H18FNO
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
2.1000 -3.6373 0.0000 O 0 0 0
-0.0000 -4.8497 0.0000 N 0 0 0
0.7000 -6.0622 0.0000 C 0 0 0
2.1000 -6.0622 0.0000 C 0 0 0
2.8000 -7.2746 0.0000 C 0 0 0
2.1000 -8.4870 0.0000 C 0 0 0
0.7000 -8.4870 0.0000 C 0 0 0
-0.0000 -7.2746 0.0000 C 0 0 0
2.8000 2.4249 0.0000 F 0 0 0
1 2 2
2 3 1
4 5 1
6 1 1
5 6 2
6 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 1
12 13 1
13 14 1
14 15 1
16 11 1
15 16 1
3 4 2
3 17 1
M END
>
ZINC00064677
>
c1cc(ccc1CC(=O)NC2CCCCC2)F
$$$$
C9H8N2O2
MOLSOFT 11061513452D
13 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 -3.6373 0.0000 C 0 0 0
6.3000 -3.6373 0.0000 C 0 0 0
7.7000 -3.6373 0.0000 N 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
5 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 3
4 5 1
4 13 1
M END
>
ZINC00064809
>
c1ccc(c(c1)NC(=O)CC#N)O
$$$$
C7H16NO
MOLSOFT 11061513452D
9 9 0 0 0 0 0 0 0 0999 V2000
-1.4000 -1.4000 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-1.4000 1.4000 0.0000 C 0 0 0
-2.8000 -0.0000 0.0000 C 0 0 0
0.0000 -0.0000 0.0000 N 0 3 0
0.9899 0.9899 0.0000 C 0 0 0
1.9799 0.0000 0.0000 C 0 0 0
0.9899 -0.9899 0.0000 C 0 0 0
3.3799 0.0000 0.0000 O 0 0 0
1 2 1
2 3 1
2 4 1
2 5 1
5 6 1
6 7 1
8 5 1
7 8 1
7 9 1
M CHG 1 5 1
M END
>
ZINC00065001
>
CC(C)(C)[NH+]1CC(C1)O
$$$$
C12H10ClN3O
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-2.1000 1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 N 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 N 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 O 0 0 0
3.2870 -1.5229 0.0000 C 0 0 0
4.5660 -0.9535 0.0000 C 0 0 0
5.6986 -1.7764 0.0000 C 0 0 0
5.5522 -3.1687 0.0000 C 0 0 0
4.2733 -3.7381 0.0000 C 0 0 0
3.1407 -2.9152 0.0000 C 0 0 0
6.6849 -3.9916 0.0000 Cl 0 0 0
0.3903 2.4641 0.0000 C 0 0 0
-0.0423 3.7956 0.0000 N 0 0 0
1 2 1
2 3 1
2 4 1
4 5 2
6 7 2
8 4 1
7 8 1
7 9 1
9 10 1
10 11 2
11 12 1
14 9 2
13 14 1
12 13 2
12 15 1
5 6 1
5 16 1
16 17 3
M END
>
ZINC00065818
>
CN(C)c1c(nc(o1)c2ccc(cc2)Cl)C#N
$$$$
C13H13N3O2
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
7.0000 4.8497 0.0000 C 0 0 0
8.4000 4.8497 0.0000 N 0 0 0
9.1000 3.6373 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
8 3 2
7 8 1
6 7 2
6 9 1
9 10 1
10 11 2
10 12 1
12 13 1
13 14 1
14 15 2
15 16 1
16 17 2
18 13 2
17 18 1
M END
>
ZINC00067722
>
COc1ccc(cc1)NC(=O)Nc2ccncc2
$$$$
C10H20N2O2
MOLSOFT 11061513452D
14 14 0 0 0 0 0 0 0 0999 V2000
-6.3000 -1.2124 0.0000 C 0 0 0
-5.6000 -2.4249 0.0000 C 0 0 0
-6.3000 -3.6373 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 N 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 N 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 O 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 1
6 7 1
7 8 2
7 9 1
9 10 1
10 11 1
11 12 1
12 13 1
14 9 1
13 14 1
M END
>
ZINC00068080
>
CC(C)CCNC(=O)N1CCOCC1
$$$$
C12H15F3N2
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
1.2124 -3.1249 0.0000 F 0 0 0
-1.2124 -1.7249 0.0000 F 0 0 0
-0.7000 -3.6373 0.0000 F 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
2.8000 2.4249 0.0000 N 0 0 0
2.1000 3.6373 0.0000 C 0 0 0
2.8000 4.8497 0.0000 C 0 0 0
4.2000 4.8497 0.0000 C 0 0 0
4.9000 3.6373 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
1 2 1
2 3 2
6 1 2
5 6 1
6 7 1
7 8 1
7 9 1
7 10 1
4 5 2
4 11 1
3 4 1
3 12 1
12 13 1
13 14 1
14 15 1
15 16 1
17 12 1
16 17 1
M END
>
ZINC00068231
>
c1cc(c(cc1C(F)(F)F)N)N2CCCCC2
$$$$
C14H12FNO2
MOLSOFT 11061513452D
18 20 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 F 0 0 0
2.8000 2.4249 0.0000 N 0 0 0
2.1000 3.6373 0.0000 C 0 0 0
2.8000 4.8497 0.0000 C 0 0 0
2.1000 6.0622 0.0000 C 0 0 0
2.8000 7.2746 0.0000 C 0 0 0
4.2000 7.2746 0.0000 C 0 0 0
4.9000 6.0622 0.0000 C 0 0 0
4.2000 4.8497 0.0000 C 0 0 0
6.2694 6.3533 0.0000 O 0 0 0
6.4157 7.7456 0.0000 C 0 0 0
5.1368 8.3150 0.0000 O 0 0 0
1 2 1
2 3 2
4 5 2
6 1 2
5 6 1
5 7 1
3 4 1
3 8 1
8 9 1
9 10 1
10 11 1
11 12 2
12 13 1
13 14 2
15 10 2
14 15 1
14 16 1
16 17 1
18 13 1
17 18 1
M END
>
ZINC00068281
>
c1cc(cc(c1)F)NCc2ccc3c(c2)OCO3
$$$$
C7H10N2OS
MOLSOFT 11061513452D
11 11 0 0 0 0 0 0 0 0999 V2000
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
-1.4000 -0.0000 0.0000 N 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 N 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 S 0 0 0
3.2870 1.5229 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 2
3 5 1
5 6 1
6 7 2
7 8 1
10 6 1
9 10 1
8 9 2
8 11 1
M END
>
ZINC00069044
>
CCC(=O)Nc1nc(cs1)C
$$$$
C7H8FN3S
MOLSOFT 11061513452D
12 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 N 0 0 0
0.7000 -3.6373 0.0000 N 0 0 0
-0.0000 -4.8497 0.0000 C 0 0 0
-1.4000 -4.8497 0.0000 S 0 0 0
0.7000 -6.0622 0.0000 N 0 0 0
2.8000 2.4249 0.0000 F 0 0 0
1 2 2
2 3 1
4 5 1
6 1 1
5 6 2
6 7 1
7 8 1
8 9 1
9 10 2
9 11 1
3 4 2
3 12 1
M END
>
ZINC00069512
>
c1cc(ccc1NNC(=S)N)F
$$$$
C9H13N3S
MOLSOFT 11061513452D
13 13 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 N 0 0 0
0.7000 -3.6373 0.0000 N 0 0 0
-0.0000 -4.8497 0.0000 C 0 0 0
-1.4000 -4.8497 0.0000 S 0 0 0
0.7000 -6.0622 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 2
4 5 1
5 6 2
6 7 1
8 3 1
7 8 2
8 9 1
9 10 1
10 11 1
11 12 2
11 13 1
M END
>
ZINC00069531
>
CCc1ccccc1NNC(=S)N
$$$$
C8H5F3N4S
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 N 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 2.4249 0.0000 N 0 0 0
2.1000 3.6373 0.0000 C 0 0 0
0.7077 3.7836 0.0000 N 0 0 0
0.4166 5.1531 0.0000 N 0 0 0
1.6290 5.8531 0.0000 C 0 0 0
2.6694 4.9163 0.0000 S 0 0 0
1.7754 7.2454 0.0000 C 0 0 0
0.3830 7.3917 0.0000 F 0 0 0
3.1677 7.0990 0.0000 F 0 0 0
1.9217 8.6377 0.0000 F 0 0 0
1 2 1
2 3 2
4 5 2
6 1 2
5 6 1
3 4 1
3 7 1
7 8 1
8 9 2
9 10 1
10 11 2
12 8 1
11 12 1
11 13 1
13 14 1
13 15 1
13 16 1
M END
>
ZINC00074321
>
c1cc(cnc1)Nc2nnc(s2)C(F)(F)F
$$$$
C14H16NO
MOLSOFT 11061513452D
16 17 0 0 1 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 1
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
4.9000 3.6373 0.0000 C 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 N 0 3 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
8 3 2
7 8 1
6 7 2
9 6 1
10 11 1
11 12 2
12 13 1
13 14 2
15 10 2
14 15 1
9 10 1
9 16 1 1
M CHG 1 16 1
M END
>
ZINC00074809
>
COc1ccc(cc1)[C@@H](c2ccccc2)[NH3+]
$$$$
C10H16NO
MOLSOFT 11061513452D
12 12 0 0 1 0 0 0 0 0999 V2000
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 2
-1.4000 0.0000 0.0000 C 0 0 2
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 O 0 0 0
-3.5000 -1.2124 0.0000 N 0 3 0
-4.2000 -2.4249 0.0000 C 0 0 0
2 1 1 1
4 5 1
5 6 2
6 7 1
7 8 2
9 4 2
8 9 1
3 4 1
3 10 1 1
2 3 1
2 11 1
11 12 1
M CHG 1 11 1
M END
>
ZINC00074840
>
C[C@H]([C@H](c1ccccc1)O)[NH2+]C
$$$$
C12H13N3O2
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 N 0 0 0
0.8229 -1.1326 0.0000 N 0 0 0
0.3903 -2.4641 0.0000 C 0 0 0
1.3271 -3.5045 0.0000 C 0 0 0
0.8944 -4.8360 0.0000 C 0 0 0
-0.4750 -5.1271 0.0000 C 0 0 0
-1.4118 -4.0867 0.0000 C 0 0 0
-0.9791 -2.7552 0.0000 C 0 0 0
3.2870 1.5229 0.0000 N 0 0 0
3.1407 2.9152 0.0000 C 0 0 0
1.8617 3.4847 0.0000 O 0 0 0
4.2733 3.7381 0.0000 O 0 0 0
4.1269 5.1305 0.0000 C 0 0 0
1 2 1
2 3 2
3 4 1
6 2 1
5 6 1
6 7 1
7 8 1
8 9 2
9 10 1
10 11 2
12 7 2
11 12 1
4 5 2
4 13 1
13 14 1
14 15 2
14 16 1
16 17 1
M END
>
ZINC00075632
>
Cc1cc(nn1c2ccccc2)NC(=O)OC
$$$$
C14H13NO2
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 O 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
9.1000 1.2124 0.0000 C 0 0 0
8.4000 0.0000 0.0000 C 0 0 0
7.0000 0.0000 0.0000 C 0 0 0
10.5000 1.2124 0.0000 C 0 0 0
11.2000 -0.0000 0.0000 O 0 0 0
11.2000 2.4249 0.0000 N 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 1
9 10 1
10 11 2
11 12 1
14 9 2
13 14 1
12 13 2
12 15 1
15 16 2
15 17 1
M END
>
ZINC00076220
>
c1ccc(cc1)COc2ccc(cc2)C(=O)N
$$$$
C12H13FN2O
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-3.5000 -3.6373 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-5.6000 -2.4249 0.0000 O 0 0 0
-3.5000 -1.2124 0.0000 N 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 N 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 C 0 0 0
0.5318 -2.5020 0.0000 C 0 0 0
1.5722 -3.4388 0.0000 C 0 0 0
2.9037 -3.0062 0.0000 C 0 0 0
3.1948 -1.6368 0.0000 C 0 0 0
1.2811 -4.8082 0.0000 F 0 0 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 1
6 7 1
7 8 2
8 9 1
9 10 1
11 7 1
10 11 2
11 12 1
12 13 2
15 10 1
14 15 2
13 14 1
13 16 1
M END
>
ZINC00077351
>
CC(=O)NCCc1c[nH]c2c1cc(cc2)F
$$$$
C9H10F3N3O
MOLSOFT 11061513452D
16 16 0 0 0 0 0 0 0 0999 V2000
-4.2000 -0.0000 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 N 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 N 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
1.2124 -3.1249 0.0000 F 0 0 0
-1.2124 -1.7249 0.0000 F 0 0 0
-0.7000 -3.6373 0.0000 F 0 0 0
1 2 1
2 3 1
2 4 1
4 5 2
4 6 1
6 7 1
7 8 2
8 9 1
9 10 2
10 11 1
12 7 1
11 12 2
12 13 1
13 14 1
13 15 1
13 16 1
M END
>
ZINC00077366
>
CN(C)C(=O)Nc1cnccc1C(F)(F)F
$$$$
C8H8F3N3O2
MOLSOFT 11061513452D
16 16 0 0 0 0 0 0 0 0999 V2000
-5.6000 -2.4249 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 O 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-4.2000 -0.0000 0.0000 O 0 0 0
-2.1000 -1.2124 0.0000 N 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
2.8000 2.4249 0.0000 C 0 0 0
1.5876 3.1249 0.0000 F 0 0 0
4.0124 1.7249 0.0000 F 0 0 0
3.5000 3.6373 0.0000 F 0 0 0
1 2 1
2 3 1
3 4 2
3 5 1
5 6 1
6 7 1
7 8 1
8 9 2
10 11 2
12 7 2
11 12 1
9 10 1
9 13 1
13 14 1
13 15 1
13 16 1
M END
>
ZINC00078068
>
COC(=O)NNc1cc(ccn1)C(F)(F)F
$$$$
C12H12N2O2S
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 N 0 0 0
0.8229 -1.1326 0.0000 O 0 0 0
3.2870 1.5229 0.0000 N 0 0 0
3.1407 2.9152 0.0000 C 0 0 0
1.8617 3.4847 0.0000 O 0 0 0
4.2733 3.7381 0.0000 C 0 0 0
4.1269 5.1305 0.0000 S 0 0 0
5.2596 5.9534 0.0000 C 0 0 0
5.1132 7.3457 0.0000 C 0 0 0
6.2459 8.1686 0.0000 C 0 0 0
7.5248 7.5992 0.0000 C 0 0 0
7.6712 6.2068 0.0000 C 0 0 0
6.5385 5.3839 0.0000 C 0 0 0
1 2 1
2 3 2
3 4 1
6 2 1
5 6 1
4 5 2
4 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 1
12 13 1
13 14 2
14 15 1
15 16 2
17 12 2
16 17 1
M END
>
ZINC00081358
>
Cc1cc(no1)NC(=O)CSc2ccccc2
$$$$
C10H11NO3S
MOLSOFT 11061513452D
15 16 0 0 0 0 0 0 0 0999 V2000
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 O 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 O 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 S 0 0 0
0.3903 2.4641 0.0000 N 0 0 0
-0.9791 2.7552 0.0000 C 0 0 0
-1.9159 1.7148 0.0000 O 0 0 0
-1.4118 4.0867 0.0000 C 0 0 0
-2.4522 5.0234 0.0000 C 0 0 0
-1.1207 5.4561 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 2
3 5 1
5 6 2
7 8 2
9 5 1
8 9 1
6 7 1
6 10 1
10 11 1
11 12 2
11 13 1
13 14 1
15 13 1
14 15 1
M END
>
ZINC00082712
>
COC(=O)c1c(ccs1)NC(=O)C2CC2
$$$$
C11H7FN2S
MOLSOFT 11061513452D
15 16 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
0.5694 -3.7038 0.0000 C 0 0 0
-0.4710 -4.6406 0.0000 C 0 0 0
-1.6834 -3.9406 0.0000 C 0 0 0
-1.3923 -2.5712 0.0000 S 0 0 0
-2.9624 -4.5100 0.0000 C 0 0 0
-4.2413 -5.0795 0.0000 N 0 0 0
-0.3246 -6.0329 0.0000 N 0 0 0
2.8000 2.4249 0.0000 F 0 0 0
1 2 1
2 3 2
4 5 2
6 1 2
5 6 1
6 7 1
7 8 2
8 9 1
11 7 1
10 11 1
10 12 1
12 13 3
9 10 2
9 14 1
3 4 1
3 15 1
M END
>
ZINC00082774
>
c1cc(ccc1c2cc(c(s2)C#N)N)F
$$$$
C8H10N2O2
MOLSOFT 11061513452D
12 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 O 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 O 0 0 0
8.4000 2.4249 0.0000 N 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
4 5 1
4 7 1
7 8 1
8 9 1
9 10 1
10 11 2
10 12 1
M END
>
ZINC00084002
>
c1ccc(cc1)CONC(=O)N
$$$$
C15H18N2O
MOLSOFT 11061513452D
18 20 0 0 0 0 0 0 0 0999 V2000
-2.1000 1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 N 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 C 0 0 0
5.0229 1.1326 0.0000 C 0 0 0
6.3544 0.7000 0.0000 N 0 0 0
6.3544 -0.7000 0.0000 C 0 0 0
5.0229 -1.1326 0.0000 C 0 0 0
4.7318 -2.5020 0.0000 C 0 0 0
5.7722 -3.4388 0.0000 C 0 0 0
7.1037 -3.0062 0.0000 C 0 0 0
7.3948 -1.6368 0.0000 C 0 0 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 1
6 7 1
9 4 1
8 9 1
7 8 1
7 10 1
10 11 2
11 12 1
12 13 1
14 10 1
13 14 2
14 15 1
15 16 2
16 17 1
18 13 1
17 18 2
M END
>
ZINC00084031
>
CC(=O)N1CCC(CC1)c2c[nH]c3c2cccc3
$$$$
C12H13N3O
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 N 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 C 0 0 0
6.3000 -1.2124 0.0000 C 0 0 0
7.0000 -2.4249 0.0000 C 0 0 0
6.3000 -3.6373 0.0000 C 0 0 0
4.9000 -3.6373 0.0000 C 0 0 0
7.0000 -4.8497 0.0000 O 0 0 0
2.8000 2.4249 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 2
5 6 2
7 2 2
6 7 1
6 8 1
8 9 1
9 10 1
10 11 2
11 12 1
12 13 2
14 9 2
13 14 1
13 15 1
4 5 1
4 16 1
M END
>
ZINC00084757
>
Cc1cc(nc(n1)Nc2cccc(c2)O)C
$$$$
C12H14N2O3
MOLSOFT 11061513452D
17 18 0 0 1 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 0.0000 0.0000 N 0 0 0
5.0229 1.1326 0.0000 C 0 0 0
6.3544 0.7000 0.0000 C 0 0 1
6.3544 -0.7000 0.0000 C 0 0 0
5.0229 -1.1326 0.0000 C 0 0 0
4.5903 -2.4641 0.0000 O 0 0 0
7.4870 1.5229 0.0000 C 0 0 0
8.7660 0.9535 0.0000 O 0 0 0
7.3407 2.9152 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 2
4 5 1
5 6 2
8 3 1
7 8 2
6 7 1
6 9 1
9 10 1
11 10 1
13 9 1
12 13 1
13 14 2
11 12 1
11 15 1 6
15 16 2
15 17 1
M END
>
ZINC00088691
>
COc1ccc(cc1)N2C[C@@H](CC2=O)C(=O)N
$$$$
C9H8FN3S
MOLSOFT 11061513452D
14 15 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 N 0 0 0
2.1544 0.7000 0.0000 N 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 S 0 0 0
3.2870 -1.5229 0.0000 N 0 0 0
4.5660 -0.9535 0.0000 C 0 0 0
4.7123 0.4389 0.0000 C 0 0 0
5.9913 1.0083 0.0000 C 0 0 0
7.1239 0.1854 0.0000 C 0 0 0
6.9776 -1.2069 0.0000 C 0 0 0
5.6986 -1.7764 0.0000 C 0 0 0
8.1102 -2.0298 0.0000 F 0 0 0
1 2 1
2 3 2
3 4 1
4 5 2
6 2 1
5 6 1
5 7 1
7 8 1
8 9 1
9 10 2
10 11 1
11 12 2
13 8 2
12 13 1
12 14 1
M END
>
ZINC00088862
>
Cc1nnc(s1)Nc2cccc(c2)F
$$$$
C12H15N2O2
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-4.2000 -0.0000 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 N 0 3 0
-4.2000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 N 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
0.3903 2.4641 0.0000 O 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
3.3668 1.4000 0.0000 C 0 0 0
4.5792 0.7000 0.0000 C 0 0 0
4.5792 -0.7000 0.0000 C 0 0 0
3.3668 -1.4000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 C 0 0 0
0.3903 -2.4641 0.0000 O 0 0 0
1 2 1
2 3 1
2 4 1
4 5 1
5 6 1
6 7 1
7 8 2
7 9 1
9 10 2
10 11 1
11 12 2
12 13 1
14 9 1
13 14 2
15 6 1
14 15 1
15 16 2
M CHG 1 2 1
M END
>
ZINC00090757
>
C[NH+](C)CCN1C(=O)c2ccccc2C1=O
$$$$
C14H13NO2
MOLSOFT 11061513452D
17 19 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 O 0 0 0
0.3903 2.4641 0.0000 C 0 0 0
1.3271 3.5045 0.0000 O 0 0 0
-0.9791 2.7552 0.0000 N 0 0 0
-2.0195 1.8184 0.0000 C 0 0 0
-3.2320 2.5184 0.0000 C 0 0 0
-2.9409 3.8878 0.0000 C 0 0 0
-1.5486 4.0341 0.0000 C 0 0 0
-0.9791 5.3131 0.0000 C 0 0 0
-1.8020 6.4457 0.0000 C 0 0 0
-3.1944 6.2994 0.0000 C 0 0 0
-3.7638 5.0204 0.0000 C 0 0 0
1 2 1
2 3 2
4 5 2
6 2 1
5 6 1
3 4 1
3 7 1
7 8 2
7 9 1
9 10 1
10 11 1
11 12 1
13 9 1
12 13 1
13 14 2
14 15 1
15 16 2
17 12 2
16 17 1
M END
>
ZINC00090853
>
Cc1c(cco1)C(=O)N2CCc3c2cccc3
$$$$
C11H9ClN2O2
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
0.5694 -3.7038 0.0000 C 0 0 0
-0.4710 -4.6406 0.0000 C 0 0 0
-1.6834 -3.9406 0.0000 C 0 0 0
-1.3923 -2.5712 0.0000 O 0 0 0
-2.9624 -4.5100 0.0000 C 0 0 0
-4.0950 -3.6871 0.0000 O 0 0 0
-3.1087 -5.9024 0.0000 N 0 0 0
-4.3877 -6.4718 0.0000 N 0 0 0
2.8000 2.4249 0.0000 Cl 0 0 0
1 2 2
2 3 1
4 5 1
6 1 1
5 6 2
6 7 1
7 8 2
8 9 1
9 10 2
11 7 1
10 11 1
10 12 1
12 13 2
12 14 1
14 15 1
3 4 2
3 16 1
M END
>
ZINC00091379
>
c1cc(ccc1c2ccc(o2)C(=O)NN)Cl
$$$$
C9H7ClN2O
MOLSOFT 11061513452D
13 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 N 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
2.1000 -3.6373 0.0000 O 0 0 0
-0.0000 -4.8497 0.0000 C 0 0 0
0.7000 -6.0622 0.0000 C 0 0 0
1.4000 -7.2746 0.0000 N 0 0 0
2.8000 2.4249 0.0000 Cl 0 0 0
1 2 2
2 3 1
4 5 1
6 1 1
5 6 2
6 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 3
3 4 2
3 13 1
M END
>
ZINC00091625
>
c1cc(ccc1NC(=O)CC#N)Cl
$$$$
C9H14N2O
MOLSOFT 11061513452D
12 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
7.7000 3.6373 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 1
6 1 1
5 6 1
4 5 1
4 7 1
7 8 1
8 9 2
8 10 1
10 11 1
11 12 3
M END
>
ZINC00091989
>
C1CCC(CC1)NC(=O)CC#N
$$$$
C10H10NO4
MOLSOFT 11061513452D
15 15 0 0 0 0 0 0 0 0999 V2000
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 O 0 0 0
7.0000 2.4249 0.0000 O 0 5 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 1
6 7 2
7 8 1
10 5 2
9 10 1
8 9 2
8 11 1
11 12 1
12 13 1
13 14 2
13 15 1
M CHG 1 15 -1
M END
>
ZINC00093096
>
CC(=O)Nc1ccc(cc1)OCC(=O)[O-]
$$$$
C9H13NO2S
MOLSOFT 11061513452D
13 13 0 0 0 0 0 0 0 0999 V2000
-5.4124 -1.7249 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 S 0 0 0
-2.9876 -3.1249 0.0000 O 0 0 0
-4.9000 -3.6373 0.0000 O 0 0 0
-3.5000 -1.2124 0.0000 N 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
1 2 1
2 3 2
2 4 2
2 5 1
5 6 1
6 7 1
7 8 1
8 9 1
9 10 2
10 11 1
11 12 2
13 8 2
12 13 1
M END
>
ZINC00093607
>
CS(=O)(=O)NCCc1ccccc1
$$$$
C8H9N3S
MOLSOFT 11061513452D
12 13 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 N 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 N 0 0 0
3.2870 -1.5229 0.0000 C 0 0 0
4.6185 -1.0903 0.0000 C 0 0 0
5.4414 -2.2229 0.0000 C 0 0 0
4.6185 -3.3555 0.0000 C 0 0 0
3.2870 -2.9229 0.0000 S 0 0 0
0.3903 2.4641 0.0000 N 0 0 0
1 2 1
2 3 1
4 5 1
6 2 1
5 6 2
5 7 1
7 8 2
8 9 1
9 10 2
11 7 1
10 11 1
3 4 2
3 12 1
M END
>
ZINC00094695
>
Cn1c(cc(n1)c2cccs2)N
$$$$
C13H14N4O
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 N 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
2.8000 -2.4249 0.0000 C 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -3.6373 0.0000 C 0 0 0
4.2000 -4.8497 0.0000 C 0 0 0
2.8000 -4.8497 0.0000 C 0 0 0
2.1000 -3.6373 0.0000 C 0 0 0
2.1000 -6.0622 0.0000 N 0 0 0
2.8000 -7.2746 0.0000 C 0 0 0
4.2000 -7.2746 0.0000 O 0 0 0
2.1000 -8.4870 0.0000 N 0 0 0
2.8000 -9.6995 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 2
4 5 1
5 6 2
7 2 2
6 7 1
6 8 1
8 9 1
9 10 2
10 11 1
11 12 2
13 8 2
12 13 1
12 14 1
14 15 1
15 16 2
15 17 1
17 18 1
M END
>
ZINC00096471
>
Cc1nccc(n1)c2cccc(c2)NC(=O)NC
$$$$
C13H20N2O2
MOLSOFT 11061513452D
17 17 0 0 0 0 0 0 0 0999 V2000
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 N 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
5.7876 3.1249 0.0000 C 0 0 0
8.2124 1.7249 0.0000 C 0 0 0
7.7000 3.6373 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 1
5 6 2
6 7 1
9 4 2
8 9 1
7 8 2
7 10 1
10 11 1
11 12 2
11 13 1
13 14 1
14 15 1
14 16 1
14 17 1
M END
>
ZINC00098725
>
CCOc1ccc(cc1)NC(=O)NC(C)(C)C
$$$$
C14H21NO2
MOLSOFT 11061513452D
17 17 0 0 0 0 0 0 0 0999 V2000
-1.4000 -1.4000 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-1.4000 1.4000 0.0000 C 0 0 0
-2.8000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 O 0 0 0
7.0000 2.4249 0.0000 N 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
1 2 1
2 3 1
2 4 1
2 5 1
5 6 1
6 7 2
7 8 1
10 5 2
9 10 1
8 9 2
8 11 1
11 12 1
12 13 1
13 14 2
13 15 1
15 16 1
15 17 1
M END
>
ZINC00101125
>
CC(C)(C)c1ccc(cc1)OCC(=O)N(C)C
$$$$
C16H17NO
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 O 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 3.6373 0.0000 C 0 0 0
7.0000 4.8497 0.0000 C 0 0 0
8.4000 4.8497 0.0000 C 0 0 0
9.1000 3.6373 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
9.1000 6.0622 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 2
4 5 1
7 2 2
6 7 1
5 6 2
5 8 1
8 9 1
9 10 1
10 11 2
10 12 1
12 13 1
13 14 2
14 15 1
17 12 2
16 17 1
15 16 2
15 18 1
M END
>
ZINC00101545
>
Cc1ccc(cc1)CNC(=O)c2ccc(cc2)C
$$$$
C15H12N2O
MOLSOFT 11061513452D
18 20 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 1.2124 0.0000 N 0 0 0
4.3306 2.4914 0.0000 C 0 0 0
5.3710 3.4282 0.0000 N 0 0 0
6.5834 2.7282 0.0000 C 0 0 0
6.2923 1.3588 0.0000 C 0 0 0
7.3327 0.4220 0.0000 C 0 0 0
8.6642 0.8546 0.0000 C 0 0 0
8.9553 2.2240 0.0000 C 0 0 0
7.9149 3.1608 0.0000 C 0 0 0
1 2 1
2 3 2
3 4 1
4 5 2
7 2 1
6 7 2
5 6 1
5 8 1
8 9 2
8 10 1
10 11 1
11 12 2
12 13 1
14 10 1
13 14 2
14 15 1
15 16 2
16 17 1
18 13 1
17 18 2
M END
>
ZINC00101547
>
Cc1ccc(cc1)C(=O)n2cnc3c2cccc3
$$$$
C8H7F3N2OS
MOLSOFT 11061513452D
15 15 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 N 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
2.1000 -3.6373 0.0000 S 0 0 0
-0.0000 -4.8497 0.0000 N 0 0 0
2.8000 2.4249 0.0000 O 0 0 0
2.1000 3.6373 0.0000 C 0 0 0
3.3124 4.3373 0.0000 F 0 0 0
0.8876 2.9373 0.0000 F 0 0 0
1.4000 4.8497 0.0000 F 0 0 0
1 2 2
2 3 1
4 5 1
6 1 1
5 6 2
6 7 1
7 8 1
8 9 2
8 10 1
3 4 2
3 11 1
11 12 1
12 13 1
12 14 1
12 15 1
M END
>
ZINC00102761
>
c1cc(ccc1NC(=S)N)OC(F)(F)F
$$$$
C8H7F3N2OS
MOLSOFT 11061513452D
15 15 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 N 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 S 0 0 0
4.9000 -3.6373 0.0000 N 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
3.6876 1.9124 0.0000 F 0 0 0
6.1124 0.5124 0.0000 F 0 0 0
5.6000 2.4249 0.0000 F 0 0 0
1 2 2
2 3 1
3 4 2
6 1 1
5 6 2
5 7 1
7 8 1
8 9 2
8 10 1
4 5 1
4 11 1
11 12 1
12 13 1
12 14 1
12 15 1
M END
>
ZINC00102765
>
c1ccc(c(c1)NC(=S)N)OC(F)(F)F
$$$$
C14H21N3O
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 N 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 C 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
-0.0000 -4.8497 0.0000 N 0 0 0
0.7000 -6.0622 0.0000 C 0 0 0
2.1000 -6.0622 0.0000 O 0 0 0
-0.0000 -7.2746 0.0000 N 0 0 0
0.7000 -8.4870 0.0000 C 0 0 0
2.1000 -8.4870 0.0000 C 0 0 0
2.8000 -9.6995 0.0000 C 0 0 0
2.1000 -10.9119 0.0000 C 0 0 0
0.7000 -10.9119 0.0000 C 0 0 0
-0.0000 -9.6995 0.0000 C 0 0 0
1 2 2
2 3 1
3 4 2
4 5 1
6 1 1
5 6 2
6 7 1
7 8 1
8 9 1
9 10 1
10 11 2
10 12 1
12 13 1
13 14 1
14 15 1
15 16 1
16 17 1
18 13 1
17 18 1
M END
>
ZINC00104417
>
c1cnccc1CCNC(=O)NC2CCCCC2
$$$$
C8H9NO4S
MOLSOFT 11061513452D
14 14 0 0 0 0 0 0 0 0999 V2000
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 S 0 0 0
4.2000 1.4000 0.0000 O 0 0 0
4.2000 -1.4000 0.0000 O 0 0 0
5.6000 -0.0000 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 2
3 5 1
5 6 1
6 7 2
7 8 1
10 5 2
9 10 1
8 9 2
8 11 1
11 12 2
11 13 2
11 14 1
M END
>
ZINC00106888
>
COC(=O)c1ccc(cc1)S(=O)(=O)N
$$$$
C12H13N3O3
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-5.6000 -2.4249 0.0000 C 0 0 0
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 O 0 0 0
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 O 0 0 0
-1.4000 0.0000 0.0000 N 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 C 0 0 0
2.1000 -3.6373 0.0000 O 0 0 0
4.2000 -2.4249 0.0000 N 0 0 0
4.9000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 N 0 0 0
4.9000 -3.6373 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
4 6 1
6 7 1
7 8 2
8 9 1
9 10 2
10 11 1
12 7 1
11 12 2
11 13 1
13 14 2
13 15 1
17 10 1
16 17 2
15 16 1
15 18 1
M END
>
ZINC00106897
>
CCOC(=O)Nc1ccc2c(c1)c(=O)n(cn2)C
$$$$
C9H8N2O
MOLSOFT 11061513452D
12 13 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 N 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 N 0 0 0
0.8229 -1.1326 0.0000 O 0 0 0
3.2870 1.5229 0.0000 C 0 0 0
3.1407 2.9152 0.0000 C 0 0 0
4.2733 3.7381 0.0000 C 0 0 0
5.5522 3.1687 0.0000 C 0 0 0
5.6986 1.7764 0.0000 C 0 0 0
4.5660 0.9535 0.0000 C 0 0 0
1 2 1
2 3 2
3 4 1
6 2 1
5 6 1
4 5 2
4 7 1
7 8 1
8 9 2
9 10 1
10 11 2
12 7 2
11 12 1
M END
>
ZINC00107742
>
Cc1nc(no1)c2ccccc2
$$$$
C11H11N3O2S
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-4.2000 -2.4249 0.0000 C 0 0 0
-3.5000 -1.2124 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 O 0 0 0
-1.4000 -0.0000 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 O 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 N 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 S 0 0 0
3.2870 -1.5229 0.0000 C 0 0 0
4.5660 -0.9535 0.0000 C 0 0 0
5.6986 -1.7764 0.0000 N 0 0 0
5.5522 -3.1687 0.0000 C 0 0 0
4.2733 -3.7381 0.0000 C 0 0 0
3.1407 -2.9152 0.0000 N 0 0 0
0.3903 2.4641 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
4 6 1
6 7 2
8 9 2
10 6 1
9 10 1
9 11 1
11 12 1
12 13 2
13 14 1
14 15 2
16 11 2
15 16 1
7 8 1
7 17 1
M END
>
ZINC00109117
>
CCOC(=O)c1c(nc(s1)c2cnccn2)C
$$$$
C7H11ClN3OS
MOLSOFT 11061513452D
13 14 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 O 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 N 0 3 0
-0.0000 -2.4249 0.0000 C 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
2.0923 -3.7836 0.0000 C 0 0 0
2.3834 -5.1531 0.0000 S 0 0 0
1.1710 -5.8531 0.0000 N 0 0 0
0.1306 -4.9163 0.0000 N 0 0 0
3.0291 -2.7432 0.0000 Cl 0 0 0
1 2 1
2 3 1
3 4 1
4 5 1
6 1 1
5 6 1
6 7 1
7 8 1
8 9 2
10 11 1
12 8 1
11 12 2
9 10 1
9 13 1
M CHG 1 6 1
M END
>
ZINC00109185
>
C1COCC[NH+]1Cc2c(snn2)Cl
$$$$
C13H18NO2
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 O 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
4.9000 3.6373 0.0000 C 0 0 0
6.3000 3.6373 0.0000 N 0 3 0
7.0000 2.4249 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
8 3 2
7 8 1
6 7 2
6 9 1
9 10 2
9 11 1
11 12 1
12 13 1
13 14 1
14 15 1
16 11 1
15 16 1
M CHG 1 14 1
M END
>
ZINC00109796
>
COc1ccc(cc1)C(=O)C2CC[NH2+]CC2
$$$$
C14H12N2O
MOLSOFT 11061513452D
17 19 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 C 0 0 0
4.9000 -1.2124 0.0000 C 0 0 0
4.2000 -2.4249 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
6.3000 -1.2124 0.0000 C 0 0 0
7.1229 -0.0798 0.0000 C 0 0 0
8.4544 -0.5124 0.0000 C 0 0 0
8.4544 -1.9124 0.0000 N 0 0 0
7.1229 -2.3451 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
6 7 1
7 8 2
9 10 2
11 6 2
10 11 1
12 3 2
11 12 1
8 9 1
8 13 1
13 14 1
14 15 2
15 16 1
17 13 2
16 17 1
M END
>
ZINC00110340
>
COc1ccc2cc(ccc2c1)c3cc[nH]n3
$$$$
C11H10F3N3
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 N 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 N 0 0 0
3.2870 -1.5229 0.0000 C 0 0 0
4.1099 -0.3903 0.0000 F 0 0 0
2.4641 -2.6555 0.0000 F 0 0 0
4.4196 -2.3458 0.0000 F 0 0 0
3.2870 1.5229 0.0000 C 0 0 0
3.1407 2.9152 0.0000 C 0 0 0
4.2733 3.7381 0.0000 C 0 0 0
5.5522 3.1687 0.0000 C 0 0 0
5.6986 1.7764 0.0000 C 0 0 0
4.5660 0.9535 0.0000 C 0 0 0
0.3903 2.4641 0.0000 N 0 0 0
1 2 1
2 3 1
6 2 1
5 6 2
5 7 1
7 8 1
7 9 1
7 10 1
4 5 1
4 11 1
11 12 1
12 13 2
13 14 1
14 15 2
16 11 2
15 16 1
3 4 2
3 17 1
M END
>
ZINC00110577
>
Cn1c(c(c(n1)C(F)(F)F)c2ccccc2)N
$$$$
C13H17FNO2
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 N 0 3 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
4.2000 2.4249 0.0000 O 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 2.4249 0.0000 C 0 0 0
8.4000 2.4249 0.0000 C 0 0 0
9.1000 1.2124 0.0000 C 0 0 0
8.4000 0.0000 0.0000 C 0 0 0
7.0000 0.0000 0.0000 C 0 0 0
9.1000 -1.2124 0.0000 F 0 0 0
1 2 1
2 3 1
3 4 1
4 5 1
7 2 1
6 7 1
5 6 1
5 8 1
8 9 1
9 10 2
9 11 1
11 12 1
12 13 2
13 14 1
14 15 2
16 11 2
15 16 1
15 17 1
M CHG 1 2 1
M END
>
ZINC00110644
>
C[NH+]1CCC(CC1)OC(=O)c2cccc(c2)F
$$$$
C11H9N3O2
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 C 0 0 0
4.1923 -2.5712 0.0000 N 0 0 0
4.4834 -3.9406 0.0000 C 0 0 0
3.2710 -4.6406 0.0000 C 0 0 0
2.2306 -3.7038 0.0000 O 0 0 0
3.1246 -6.0329 0.0000 N 0 0 0
5.7624 -4.5100 0.0000 C 0 0 0
7.0413 -5.0795 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
6 7 2
8 3 2
7 8 1
7 9 1
9 10 2
10 11 1
13 9 1
12 13 1
12 14 1
11 12 2
11 15 1
15 16 3
M END
>
ZINC00111763
>
COc1cccc(c1)c2nc(c(o2)N)C#N
$$$$
C10H13NO3
MOLSOFT 11061513452D
14 14 0 0 1 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 C 0 0 2
4.2000 -2.4249 0.0000 C 0 0 0
4.9000 -3.6373 0.0000 C 0 0 0
4.2000 -4.8497 0.0000 O 0 0 0
6.3000 -3.6373 0.0000 O 0 5 0
2.1000 -3.6373 0.0000 N 0 3 0
1 2 1
2 3 1
3 4 1
4 5 2
5 6 1
6 7 2
8 3 2
7 8 1
9 7 1
10 11 1
11 12 2
11 13 1
9 10 1
9 14 1 6
M CHG 2 13 -1 14 1
M END
>
ZINC00112489
>
COc1cccc(c1)[C@H](CC(=O)[O-])[NH3+]
$$$$
C13H18N3O
MOLSOFT 11061513452D
17 18 0 0 0 0 0 0 0 0999 V2000
-2.1000 -1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
-0.0000 -2.4249 0.0000 N 0 0 0
0.7000 -3.6373 0.0000 C 0 0 0
0.0000 -4.8497 0.0000 C 0 0 0
-1.4000 -4.8497 0.0000 N 0 3 0
-2.1000 -3.6373 0.0000 C 0 0 0
-1.4000 -2.4249 0.0000 C 0 0 0
-2.1000 -6.0622 0.0000 C 0 0 0
-1.4000 -7.2746 0.0000 C 0 0 0
-0.7000 -8.4870 0.0000 N 0 0 0
1 2 1
2 3 1
3 4 2
4 5 1
5 6 2
6 7 1
8 3 1
7 8 2
8 9 1
9 10 1
10 11 1
11 12 1
14 9 1
13 14 1
12 13 1
12 15 1
15 16 1
16 17 3
M CHG 1 12 1
M END
>
ZINC00112775
>
COc1ccccc1N2CC[NH+](CC2)CC#N
$$$$
C12H15ClN3
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
2.8000 -2.4249 0.0000 Cl 0 0 0
2.8000 2.4249 0.0000 N 0 0 0
2.1000 3.6373 0.0000 C 0 0 0
2.8000 4.8497 0.0000 C 0 0 0
4.2000 4.8497 0.0000 N 0 3 0
4.9000 3.6373 0.0000 C 0 0 0
4.2000 2.4249 0.0000 C 0 0 0
4.9000 6.0622 0.0000 C 0 0 0
4.2000 7.2746 0.0000 C 0 0 0
3.5000 8.4870 0.0000 N 0 0 0
1 2 1
2 3 2
4 5 2
6 1 2
5 6 1
5 7 1
3 4 1
3 8 1
8 9 1
9 10 1
10 11 1
13 8 1
12 13 1
11 12 1
11 14 1
14 15 1
15 16 3
M CHG 1 11 1
M END
>
ZINC00112962
>
c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N
$$$$
C11H13N3O2
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.4000 -0.0000 0.0000 C 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0
0.8229 1.1326 0.0000 C 0 0 0
2.1544 0.7000 0.0000 C 0 0 0
2.1544 -0.7000 0.0000 C 0 0 0
0.8229 -1.1326 0.0000 N 0 0 0
3.2870 -1.5229 0.0000 C 0 0 0
3.2870 1.5229 0.0000 C 0 0 0
4.5660 0.9535 0.0000 O 0 0 0
3.1407 2.9152 0.0000 O 0 0 0
4.2733 3.7381 0.0000 C 0 0 0
0.3903 2.4641 0.0000 C 0 0 0
-0.9412 2.8967 0.0000 C 0 0 0
-0.9412 4.2967 0.0000 C 0 0 0
0.3903 4.7294 0.0000 N 0 0 0
1.2132 3.5967 0.0000 N 0 0 0
1 2 1
2 3 2
6 2 1
5 6 1
5 7 1
4 5 2
4 8 1
8 9 2
8 10 1
10 11 1
3 4 1
3 12 1
12 13 1
13 14 2
14 15 1
16 12 2
15 16 1
M END
>
ZINC00113424
>
Cc1c(c(c([nH]1)C)C(=O)OC)c2cc[nH]n2
$$$$
C12H17N5O
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 N 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
2.1000 -1.2124 0.0000 N 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
-0.0000 2.4249 0.0000 N 0 0 0
-1.4000 2.4249 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 C 0 0 0
-3.5000 1.2124 0.0000 C 0 0 0
-4.2000 2.4249 0.0000 C 0 0 0
-3.5000 3.6373 0.0000 C 0 0 0
-2.1000 3.6373 0.0000 C 0 0 0
-5.6000 2.4249 0.0000 N 0 0 0
-6.3000 3.6373 0.0000 C 0 0 0
-6.3000 1.2124 0.0000 C 0 0 0
1 2 1
2 3 2
4 5 1
5 6 2
5 7 1
8 2 1
7 8 1
3 4 1
3 9 1
9 10 1
10 11 1
11 12 2
12 13 1
15 10 2
14 15 1
13 14 2
13 16 1
16 17 1
16 18 1
M END
>
ZINC00114345
>
Cc1c(nc(=O)[nH]n1)Nc2ccc(cc2)N(C)C
$$$$
C13H18N4O
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 N 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
2.1000 -1.2124 0.0000 N 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
-0.0000 2.4249 0.0000 N 0 0 0
-1.4000 2.4249 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 C 0 0 0
-3.5000 1.2124 0.0000 C 0 0 0
-4.2000 2.4249 0.0000 C 0 0 0
-3.5000 3.6373 0.0000 C 0 0 0
-2.1000 3.6373 0.0000 C 0 0 0
-1.4000 4.8497 0.0000 C 0 0 0
0.0000 4.8497 0.0000 C 0 0 0
-2.1000 6.0622 0.0000 C 0 0 0
1 2 1
2 3 2
4 5 1
5 6 2
5 7 1
8 2 1
7 8 1
3 4 1
3 9 1
9 10 1
10 11 2
11 12 1
12 13 2
13 14 1
15 10 1
14 15 2
15 16 1
16 17 1
16 18 1
M END
>
ZINC00114358
>
Cc1c(nc(=O)[nH]n1)Nc2ccccc2C(C)C
$$$$
C13H18N4O
MOLSOFT 11061513452D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 N 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
2.1000 -1.2124 0.0000 N 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
-0.0000 2.4249 0.0000 N 0 0 0
-1.4000 2.4249 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 C 0 0 0
-3.5000 1.2124 0.0000 C 0 0 0
-4.2000 2.4249 0.0000 C 0 0 0
-3.5000 3.6373 0.0000 C 0 0 0
-2.1000 3.6373 0.0000 C 0 0 0
-5.6000 2.4249 0.0000 C 0 0 0
-6.3000 3.6373 0.0000 C 0 0 0
-6.3000 1.2124 0.0000 C 0 0 0
1 2 1
2 3 2
4 5 1
5 6 2
5 7 1
8 2 1
7 8 1
3 4 1
3 9 1
9 10 1
10 11 1
11 12 2
12 13 1
15 10 2
14 15 1
13 14 2
13 16 1
16 17 1
16 18 1
M END
>
ZINC00114363
>
Cc1c(nc(=O)[nH]n1)Nc2ccc(cc2)C(C)C
$$$$
C10H12N4O2
MOLSOFT 11061513452D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.4000 0.0000 0.0000 C 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 N 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
2.1000 -1.2124 0.0000 N 0 0 0
0.7000 -1.2124 0.0000 N 0 0 0
-0.0000 2.4249 0.0000 N 0 0 0
-1.4000 2.4249 0.0000 C 0 0 0
-2.1000 1.2124 0.0000 C 0 0 0
-3.5000 1.2124 0.0000 C 0 0 0
-4.2000 2.4249 0.0000 C 0 0 0
-3.5000 3.6373 0.0000 C 0 0 0
-2.1000 3.6373 0.0000 C 0 0 0
-4.2000 4.8497 0.0000 O 0 0 0
1 2 1
2 3 2
4 5 1
5 6 2
5 7 1
8 2 1
7 8 1
3 4 1
3 9 1
9 10 1
10 11 1
11 12 2
12 13 1
13 14 2
15 10 2
14 15 1
14 16 1
M END
>
ZINC00114402
>
Cc1c(nc(=O)[nH]n1)Nc2cccc(c2)O
$$$$
C10H9O4
MOLSOFT 11061513452D
14 14 0 0 0 0 0 0 0 0999 V2000
-2.1000 1.2124 0.0000 C 0 0 0
-1.4000 0.0000 0.0000 C 0 0 0
-2.1000 -1.2124 0.0000 O 0 0 0
0.0000 0.0000 0.0000 C 0 0 0
0.7000 1.2124 0.0000 C 0 0 0
2.1000 1.2124 0.0000 C 0 0 0
2.8000 -0.0000 0.0000 C 0 0 0
2.1000 -1.2124 0.0000 C 0 0 0
0.7000 -1.2124 0.0000 C 0 0 0
4.2000 -0.0000 0.0000 O 0 0 0
4.9000 1.2124 0.0000 C 0 0 0
6.3000 1.2124 0.0000 C 0 0 0
7.0000 0.0000 0.0000 O 0 0 0
7.0000 2.4249 0.0000 O 0 5 0
1 2 1
2 3 2
2 4 1
4 5 1
5 6 2
6 7 1
9 4 2
8 9 1
7 8 2
7 10 1
10 11 1
11 12 1
12 13 2
12 14 1
M CHG 1 14 -1
M END
>
ZINC00115002
>