
 CHEMBL3561819

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.6533    4.4555   -5.4445 C   0  0  0  0  0
    7.8696    4.4024   -3.9608 C   0  0  0  0  0
    6.8862    3.8718   -3.1141 C   0  0  0  0  0
    7.0690    3.8503   -1.7221 C   0  0  0  0  0
    8.2603    4.3628   -1.1881 C   0  0  0  0  0
    9.2341    4.9085   -2.0224 C   0  0  0  0  0
    9.0365    4.9352   -3.4018 C   0  0  0  0  0
    6.0019    3.2897   -0.8149 C   0  0  0  0  0
    5.2959    4.5390    0.3074 S   0  0  0  0  0
    4.4529    5.5881   -0.9193 C   0  0  0  0  0
    3.8057    6.7836   -0.2357 C   0  0  0  0  0
    2.7839    6.6206    0.4394 O   0  0  0  0  0
    4.3810    8.1282   -0.4346 C   0  0  0  0  0
    3.9488    9.3005    0.1863 C   0  0  0  0  0
    4.6235   10.3926   -0.3715 N   0  0  0  0  0
    5.6142    9.8796   -1.2104 C   0  0  0  0  0
    5.4729    8.5055   -1.2520 C   0  0  0  0  0
    6.5751   10.6771   -2.0264 C   0  0  0  0  0
    4.3123   11.7791   -0.1652 C   0  0  0  0  0
    2.9767   12.1888   -0.0360 C   0  0  0  0  0
    2.6567   13.5441    0.1172 C   0  0  0  0  0
    3.6639   14.5146    0.1230 C   0  0  0  0  0
    4.9986   14.1088    0.0074 C   0  0  0  0  0
    5.3196   12.7507   -0.1271 C   0  0  0  0  0
    3.2676   15.9463    0.2327 C   0  0  0  0  0
    2.1229   16.3189    0.4274 O   0  0  0  0  0
    4.3442   16.7499    0.0405 O   0  0  0  0  0
    4.0453   18.1466    0.0548 C   0  0  0  0  0
    2.9769    9.4116    1.3220 C   0  0  0  0  0
    6.9707    3.6643   -5.7715 H   0  0  0  0  0
    8.5981    4.3105   -5.9792 H   0  0  0  0  0
    7.2304    5.4247   -5.7262 H   0  0  0  0  0
    5.9701    3.4724   -3.5458 H   0  0  0  0  0
    8.4285    4.3515   -0.1126 H   0  0  0  0  0
   10.1467    5.3159   -1.5950 H   0  0  0  0  0
    9.8029    5.3698   -4.0397 H   0  0  0  0  0
    6.4395    2.4882   -0.2088 H   0  0  0  0  0
    5.1888    2.8339   -1.3911 H   0  0  0  0  0
    3.6605    5.0135   -1.4105 H   0  0  0  0  0
    5.1509    5.9076   -1.6923 H   0  0  0  0  0
    6.0925    7.8586   -1.8616 H   0  0  0  0  0
    6.9965   10.0612   -2.8293 H   0  0  0  0  0
    7.4153   11.0175   -1.4141 H   0  0  0  0  0
    6.0923   11.5328   -2.5066 H   0  0  0  0  0
    2.1562   11.4790   -0.1004 H   0  0  0  0  0
    1.6121   13.8384    0.2087 H   0  0  0  0  0
    5.8057   14.8375    0.0226 H   0  0  0  0  0
    6.3704   12.4828   -0.1640 H   0  0  0  0  0
    4.9918   18.6944    0.0449 H   0  0  0  0  0
    3.4962   18.4247    0.9597 H   0  0  0  0  0
    3.4788   18.4163   -0.8419 H   0  0  0  0  0
    3.1384   10.3112    1.9225 H   0  0  0  0  0
    3.0964    8.5704    2.0131 H   0  0  0  0  0
    1.9478    9.4029    0.9506 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 49  1  0  0  0
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 28 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561819

>  <PubChem CID>
73058454

>  <Formula>
C24H25NO3S

>  <Molecular Weight>
407.528000

>  <IUPAC Name>
methyl 4-[2,5-dimethyl-3-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrol-1-yl]benzoate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC=C1)CSCC(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)C(=O)OC)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)CSCC(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)C(=O)OC)C

>  <InChI Std. ID>
InChI=1S/C24H25NO3S/c1-16-6-5-7-19(12-16)14-29-15-23(26)22-13-17(2)25(18(22)3)21-10-8-20(9-11-21)24(27)28-4/h5-13H,14-15H2,1-4H3

>  <InChI Key>
FPZRLVWMYYWLRU-UHFFFAOYSA-N

