
 CHEMBL287931

 50 54  0  0  0  0  0  0  0  0999 V2000
    1.4896    1.0475   -2.8249 C   0  0  0  0  0
    0.1715    0.3005   -2.6618 C   0  0  0  0  0
    0.2649   -0.3271   -1.2812 C   0  0  0  0  0
    1.7218   -0.7834   -1.2128 C   0  0  0  0  0
    2.4840    0.3699   -1.8807 C   0  0  0  0  0
    2.1672   -1.0899    0.2203 C   0  0  0  0  0
    3.5709   -1.6181    0.2899 C   0  0  0  0  0
    4.7449   -0.9028    0.4445 C   0  0  0  0  0
    5.8912   -1.7468    0.4661 C   0  0  0  0  0
    5.5380   -3.0756    0.3739 C   0  0  0  0  0
    3.8705   -3.3043    0.1713 S   0  0  0  0  0
    6.5777   -4.1689    0.3556 C   0  0  0  0  0
    7.7952   -3.6031   -0.4809 C   0  0  0  0  0
    9.0541   -4.4340   -0.2203 C   0  0  0  0  0
    9.4575   -4.3743    1.2452 C   0  0  0  0  0
    8.3231   -4.7544    2.1620 C   0  0  0  0  0
    8.6424   -5.1951    3.4615 C   0  0  0  0  0
    7.6303   -5.5674    4.3352 C   0  0  0  0  0
    6.3046   -5.5050    3.9313 C   0  0  0  0  0
    5.9694   -5.0583    2.6607 C   0  0  0  0  0
    6.9712   -4.6476    1.7587 C   0  0  0  0  0
    5.3124   -5.8878    4.7879 O   0  0  0  0  0
    7.8920   -6.0115    5.6015 O   0  0  0  0  0
    8.0958   -2.1424   -0.4139 N   0  0  0  0  0
    7.3285   -1.3672    0.5664 C   0  0  0  0  0
    1.8334    1.0280   -3.8636 H   0  0  0  0  0
    1.3685    2.0990   -2.5395 H   0  0  0  0  0
    0.0901   -0.4820   -3.4259 H   0  0  0  0  0
   -0.6948    0.9611   -2.7627 H   0  0  0  0  0
    0.0487    0.4217   -0.5096 H   0  0  0  0  0
   -0.4367   -1.1576   -1.1598 H   0  0  0  0  0
    1.8352   -1.6821   -1.8357 H   0  0  0  0  0
    2.8404    1.0989   -1.1438 H   0  0  0  0  0
    3.3597    0.0004   -2.4258 H   0  0  0  0  0
    1.4762   -1.8151    0.6694 H   0  0  0  0  0
    2.0953   -0.1848    0.8374 H   0  0  0  0  0
    4.7766    0.1773    0.5199 H   0  0  0  0  0
    6.1916   -5.0467   -0.1815 H   0  0  0  0  0
    7.5314   -3.7593   -1.5368 H   0  0  0  0  0
    8.8619   -5.4763   -0.5083 H   0  0  0  0  0
    9.8851   -4.0905   -0.8487 H   0  0  0  0  0
    9.8016   -3.3678    1.5116 H   0  0  0  0  0
   10.3014   -5.0581    1.3974 H   0  0  0  0  0
    9.6829   -5.2504    3.7688 H   0  0  0  0  0
    4.9190   -5.0325    2.3846 H   0  0  0  0  0
    5.7825   -6.1497    5.6039 H   0  0  0  0  0
    8.8554   -5.9994    5.7327 H   0  0  0  0  0
    9.0892   -1.9675   -0.2936 H   0  0  0  0  0
    7.4593   -0.3003    0.3575 H   0  0  0  0  0
    7.6999   -1.5559    1.5798 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 25  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 38  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL287931

>  <PubChem CID>
10689581

>  <Formula>
C21H25NO2S

>  <Molecular Weight>
355.496000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C1)CC2=CC3=C(S2)C4C(CCC5=CC(=C(C=C45)O)O)NC3

>  <Isomeric SMILES>
C1CCC(C1)CC2=CC3=C(S2)[C@@H]4[C@H](CCC5=CC(=C(C=C45)O)O)NC3

>  <InChI Std. ID>
InChI=1S/C21H25NO2S/c23-18-9-13-5-6-17-20(16(13)10-19(18)24)21-14(11-22-17)8-15(25-21)7-12-3-1-2-4-12/h8-10,12,17,20,22-24H,1-7,11H2/t17-,20-/m0/s1

>  <InChI Key>
TZIQBANCPDRLOK-PXNSSMCTSA-N

