KSH2016-03698520
48 50 0 0 0 0 0 0 0 0999 V2000
-0.0416 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 2.4381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -0.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 0.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 3.3568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -2.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 3.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 1.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 -2.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -4.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 -5.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -6.5412 0.0000 CL 0 0 0 0 0 0 0 0 0 0 0 0
-3.6784 2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 -1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0323 -2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0387 -4.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 3.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 6.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2531 4.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 5.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 -4.5505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 -0.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -0.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 0.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 2.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 2.1781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 1.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 2.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 5.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 4.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 -1.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 -2.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5621 -4.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 2.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 3.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 6.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4858 6.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7270 4.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6977 5.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8397 6.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 6.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 4 1 0 0 0 0
4 1 2 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
7 3 1 0 0 0 0
8 2 1 0 0 0 0
9 7 1 0 0 0 0
10 2 2 0 0 0 0
11 2 2 0 0 0 0
12 7 2 0 0 0 0
13 9 1 0 0 0 0
14 4 1 0 0 0 0
15 6 1 0 0 0 0
16 13 2 0 0 0 0
17 16 1 0 0 0 0
18 8 1 0 0 0 0
19 8 1 0 0 0 0
20 9 2 0 0 0 0
21 20 1 0 0 0 0
22 21 2 0 0 0 0
23 18 1 0 0 0 0
24 19 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
5 3 1 0 0 0 0
25 26 1 0 0 0 0
16 22 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
M END
>
KSH2016-03698520-01
>
Kishida2016
>
KS151-4442330
>
ChemDiv
>
G680-0232
>
C18H22N3O3SCl
>
395.910
>
0
>
0
>
4
>
-9.7974
>
-1.2091
>
0
>
-5.3547
>
3.1932
>
[Cl]c2cccc(C(n3nc(c(S(N1CCCCCC1)(=O)=O)c3C)C)=O)c2
>
HTS1610-01853427
>
31510150
$$$$