
 SCHEMBL2945721

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.6254   -1.8413    2.0096 C   0  0  0  0  0
    1.8315   -1.2490    1.3767 C   0  0  0  0  0
    2.0244   -0.0194    0.8239 C   0  0  0  0  0
    1.1609    1.2157    0.6898 C   0  0  0  0  0
    2.1576    2.2977    0.2127 C   0  0  0  0  0
    0.9542    1.9515   -0.6303 C   0  0  0  0  0
   -0.1607    2.9704   -0.6754 C   0  0  0  0  0
    1.1037    1.2011   -1.9332 C   0  0  0  0  0
    3.5388    1.6657   -0.0236 C   0  0  0  0  0
    3.3431    0.2424    0.3874 C   0  0  0  0  0
    4.1533   -0.8650    0.4735 C   0  0  0  0  0
    3.2718   -2.1775    1.1862 S   0  0  0  0  0
    5.5517   -0.9873    0.0896 C   0  0  0  0  0
    6.2556   -0.0166   -0.1875 O   0  0  0  0  0
    6.0386   -2.2742    0.0334 N   0  0  0  0  0
    7.3846   -2.5893   -0.3748 C   0  0  0  0  0
    7.4335   -3.0567   -1.8061 C   0  0  0  0  0
    7.6084   -2.1344   -2.8461 C   0  0  0  0  0
    7.6602   -2.5581   -4.1793 C   0  0  0  0  0
    7.5242   -3.9097   -4.4925 C   0  0  0  0  0
    7.3359   -4.8313   -3.4594 C   0  0  0  0  0
    7.2859   -4.4118   -2.1269 C   0  0  0  0  0
    7.5541   -4.4535   -5.7476 O   0  0  0  0  0
    7.7003   -3.5417   -6.8436 C   0  0  0  0  0
    7.6640   -4.3561   -8.1345 C   0  0  0  0  0
    6.3883   -4.9758   -8.2940 O   0  0  0  0  0
   -0.1786   -1.1032    2.0961 H   0  0  0  0  0
    0.8526   -2.2047    3.0174 H   0  0  0  0  0
    0.2479   -2.6786    1.4138 H   0  0  0  0  0
    0.3841    1.3653    1.4264 H   0  0  0  0  0
    2.1969    3.2358    0.7481 H   0  0  0  0  0
   -0.2552    3.5189    0.2683 H   0  0  0  0  0
   -1.1185    2.4766   -0.8727 H   0  0  0  0  0
    0.0216    3.7003   -1.4714 H   0  0  0  0  0
    1.8826    0.4342   -1.9195 H   0  0  0  0  0
    1.3474    1.8993   -2.7413 H   0  0  0  0  0
    0.1635    0.7011   -2.1871 H   0  0  0  0  0
    4.2839    2.1525    0.6120 H   0  0  0  0  0
    3.8398    1.7551   -1.0727 H   0  0  0  0  0
    5.3782   -3.0303    0.1528 H   0  0  0  0  0
    7.7478   -3.3813    0.2903 H   0  0  0  0  0
    8.0443   -1.7269   -0.2317 H   0  0  0  0  0
    7.7070   -1.0732   -2.6199 H   0  0  0  0  0
    7.8064   -1.8024   -4.9441 H   0  0  0  0  0
    7.2265   -5.8874   -3.6937 H   0  0  0  0  0
    7.1368   -5.1517   -1.3446 H   0  0  0  0  0
    8.6605   -3.0189   -6.7742 H   0  0  0  0  0
    6.8664   -2.8306   -6.8428 H   0  0  0  0  0
    8.4185   -5.1483   -8.1217 H   0  0  0  0  0
    7.8379   -3.7124   -9.0013 H   0  0  0  0  0
    6.2025   -5.4281   -7.4493 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2945721

>  <PubChem CID>
11530826

>  <Formula>
C21H25NO3S

>  <Molecular Weight>
371.495000

>  <IUPAC Name>


>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2C3C(C3(C)C)CC2=C(S1)C(=O)NCC4=CC=C(C=C4)OCCO

>  <Isomeric SMILES>
CC1=C2[C@H]3[C@H](C3(C)C)CC2=C(S1)C(=O)NCC4=CC=C(C=C4)OCCO

>  <InChI Std. ID>
InChI=1S/C21H25NO3S/c1-12-17-15(10-16-18(17)21(16,2)3)19(26-12)20(24)22-11-13-4-6-14(7-5-13)25-9-8-23/h4-7,16,18,23H,8-11H2,1-3H3,(H,22,24)/t16-,18-/m1/s1

>  <InChI Key>
ALJDIWOHGISZTH-SJLPKXTDSA-N

