
 CHEMBL98817

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.7825    1.5477   -1.2956 C   0  0  0  0  0
    1.3577    1.2178    0.0924 C   0  0  0  0  0
    2.8901    1.4067    0.1527 C   0  0  0  0  0
    3.2484    2.8770   -0.1465 C   0  0  0  0  0
    2.3590    3.8870    0.5454 C   0  0  0  0  0
    1.1525    3.5120    1.1784 C   0  0  0  0  0
    0.7378    2.0290    1.2652 C   0  0  0  0  0
    1.3033    1.4663    2.6047 C   0  0  0  0  0
    2.5145    0.5388    2.4325 C   0  0  0  0  0
    3.4891    1.0395    1.4626 N   0  0  0  0  0
    4.6408    0.1304    1.2970 C   0  0  0  0  0
    5.5339   -0.0925    2.5461 C   0  0  0  0  0
    6.6605   -1.0801    2.2350 C   0  0  0  0  0
    6.2294    1.4457    3.2929 S   0  0  0  0  0
    7.0789    2.1769    1.8727 C   0  0  0  0  0
   -0.7977    1.8509    1.2569 C   0  0  0  0  0
    0.3831    4.5193    1.7903 C   0  0  0  0  0
    0.7854    5.8512    1.7500 C   0  0  0  0  0
    1.9579    6.2222    1.1103 C   0  0  0  0  0
    2.7420    5.2404    0.5088 C   0  0  0  0  0
   -0.0101    6.7726    2.3662 O   0  0  0  0  0
    1.3524    1.0343   -2.0778 H   0  0  0  0  0
    0.7927    2.6180   -1.5192 H   0  0  0  0  0
   -0.2538    1.2041   -1.3772 H   0  0  0  0  0
    1.1374    0.1506    0.2416 H   0  0  0  0  0
    3.3318    0.7858   -0.6389 H   0  0  0  0  0
    3.1682    3.0490   -1.2281 H   0  0  0  0  0
    4.2957    3.0699    0.1165 H   0  0  0  0  0
    1.5767    2.2803    3.2900 H   0  0  0  0  0
    0.5313    0.8890    3.1312 H   0  0  0  0  0
    2.9737    0.4328    3.4213 H   0  0  0  0  0
    2.1673   -0.4627    2.1464 H   0  0  0  0  0
    5.2825    0.5093    0.4907 H   0  0  0  0  0
    4.2764   -0.8467    0.9503 H   0  0  0  0  0
    4.9294   -0.5503    3.3377 H   0  0  0  0  0
    7.2922   -0.7410    1.4089 H   0  0  0  0  0
    6.2404   -2.0491    1.9446 H   0  0  0  0  0
    7.2956   -1.2531    3.1103 H   0  0  0  0  0
    7.6076    3.0742    2.2046 H   0  0  0  0  0
    6.3680    2.4753    1.1001 H   0  0  0  0  0
    7.8169    1.4888    1.4541 H   0  0  0  0  0
   -1.2585    2.2120    2.1830 H   0  0  0  0  0
   -1.0670    0.7921    1.1654 H   0  0  0  0  0
   -1.2661    2.3909    0.4267 H   0  0  0  0  0
   -0.5321    4.2837    2.3247 H   0  0  0  0  0
    2.2799    7.2575    1.0735 H   0  0  0  0  0
    3.6654    5.5299    0.0117 H   0  0  0  0  0
    0.4184    7.6410    2.2969 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 25  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 20  1  0  0  0
  5  6  2  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98817

>  <PubChem CID>
44330641

>  <Formula>
C18H27NOS

>  <Molecular Weight>
305.480000

>  <IUPAC Name>


>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2CC3=C(C1(CCN2CC(C)SC)C)C=C(C=C3)O

>  <Isomeric SMILES>
C[C@H]1[C@H]2CC3=C([C@]1(CCN2C[C@@H](C)SC)C)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17-,18+/m1/s1

>  <InChI Key>
AVARGYDBMBNCKN-OBQMCUGOSA-N

