
 MLS000580448

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.5053    2.8363   -0.5807 C   0  0  0  0  0
    3.6030    4.1824    0.1424 C   0  0  0  0  0
    3.3790    3.9748    1.6426 C   0  0  0  0  0
    4.9672    4.8582   -0.0940 C   0  0  0  0  0
    5.1406    5.4079   -1.4950 C   0  0  0  0  0
    4.2257    5.4216   -2.3228 O   0  0  0  0  0
    6.3575    5.9478   -1.8963 N   0  0  0  0  0
    7.6033    6.2893   -1.3282 C   0  0  0  0  0
    7.9586    6.0861    0.3021 S   0  0  0  0  0
    8.5305    6.8127   -2.2697 N   0  0  0  0  0
    9.8764    7.2689   -1.8721 C   0  0  0  0  0
    9.9388    8.7693   -1.5920 C   0  0  0  0  0
    9.5349    9.6504   -2.7788 C   0  0  0  0  0
    8.0286    9.6528   -3.0406 C   0  0  0  0  0
    7.4710    8.4593   -3.8228 C   0  0  0  0  0
    8.2143    7.1350   -3.6677 C   0  0  0  0  0
    3.5872    2.9570   -1.6649 H   0  0  0  0  0
    2.5421    2.3567   -0.3757 H   0  0  0  0  0
    4.2971    2.1525   -0.2563 H   0  0  0  0  0
    2.8023    4.8331   -0.2308 H   0  0  0  0  0
    4.1516    3.3291    2.0741 H   0  0  0  0  0
    2.4051    3.5108    1.8308 H   0  0  0  0  0
    3.4000    4.9312    2.1757 H   0  0  0  0  0
    5.7645    4.1365    0.1105 H   0  0  0  0  0
    5.0521    5.7068    0.5936 H   0  0  0  0  0
    6.2304    6.2306   -2.8513 H   0  0  0  0  0
   10.5796    7.0053   -2.6720 H   0  0  0  0  0
   10.2324    6.7237   -0.9940 H   0  0  0  0  0
    9.3156    9.0167   -0.7243 H   0  0  0  0  0
   10.9705    9.0182   -1.3142 H   0  0  0  0  0
    9.8317   10.6790   -2.5366 H   0  0  0  0  0
   10.0911    9.3732   -3.6817 H   0  0  0  0  0
    7.4966    9.7352   -2.0845 H   0  0  0  0  0
    7.7723   10.5629   -3.5983 H   0  0  0  0  0
    6.4193    8.3348   -3.5364 H   0  0  0  0  0
    7.4556    8.7116   -4.8908 H   0  0  0  0  0
    7.6379    6.3203   -4.1182 H   0  0  0  0  0
    9.1449    7.1657   -4.2472 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
M  END

>  <Chemical Name>
MLS000580448

>  <PubChem CID>
2949854

>  <Formula>
C12H22N2OS

>  <Molecular Weight>
242.381000

>  <IUPAC Name>
N-(azepane-1-carbothioyl)-3-methylbutanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)CC(=O)NC(=S)N1CCCCCC1

>  <Isomeric SMILES>
CC(C)CC(=O)NC(=S)N1CCCCCC1

>  <InChI Std. ID>
InChI=1S/C12H22N2OS/c1-10(2)9-11(15)13-12(16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H,13,15,16)

>  <InChI Key>
JIVYHJYHEHECNX-UHFFFAOYSA-N

