
 CHEMBL3092287

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.5418   -0.5754   -2.0540 C   0  0  0  0  0
    2.8683   -0.5574   -1.5437 O   0  0  0  0  0
    3.3752    0.6606   -1.1832 C   0  0  0  0  0
    2.6940    1.8772   -1.2070 C   0  0  0  0  0
    3.3558    3.0618   -0.8593 C   0  0  0  0  0
    4.7097    3.0443   -0.4968 C   0  0  0  0  0
    5.3732    1.8130   -0.4291 C   0  0  0  0  0
    4.7088    0.6343   -0.7719 C   0  0  0  0  0
    5.4668    4.3320   -0.2565 C   0  0  0  0  0
    5.7166    5.1576   -1.4802 N   0  0  0  0  0
    6.3607    4.4088   -2.6015 C   0  0  0  0  0
    5.3563    3.7592   -3.5343 C   0  0  0  0  0
    5.6064    2.4868   -4.0680 C   0  0  0  0  0
    4.6590    1.8583   -4.8794 C   0  0  0  0  0
    3.4569    2.4977   -5.1759 C   0  0  0  0  0
    3.2114    3.7776   -4.6848 C   0  0  0  0  0
    4.1632    4.4116   -3.8843 C   0  0  0  0  0
    6.4847    6.6481   -1.1510 S   0  0  0  0  0
    7.5894    6.3791   -0.2550 O   0  0  0  0  0
    6.6747    7.3664   -2.3915 O   0  0  0  0  0
    5.2260    7.5226   -0.2537 C   0  0  0  0  0
    3.9701    7.6777   -0.8496 C   0  0  0  0  0
    2.9414    8.2865   -0.1325 C   0  0  0  0  0
    3.1709    8.7471    1.1717 C   0  0  0  0  0
    4.4442    8.6158    1.7468 C   0  0  0  0  0
    5.4772    8.0017    1.0338 C   0  0  0  0  0
    2.0305    9.3423    1.9087 C   0  0  0  0  0
    0.8964    9.4650    1.4851 O   0  0  0  0  0
    2.3596    9.7329    3.1515 O   0  0  0  0  0
    1.3254   -1.5966   -2.3829 H   0  0  0  0  0
    1.4342    0.0806   -2.9245 H   0  0  0  0  0
    0.8229   -0.3161   -1.2705 H   0  0  0  0  0
    1.6588    1.9464   -1.5232 H   0  0  0  0  0
    2.8207    4.0067   -0.9299 H   0  0  0  0  0
    6.4214    1.7635   -0.1450 H   0  0  0  0  0
    5.2436   -0.3116   -0.7455 H   0  0  0  0  0
    6.4208    4.1046    0.2336 H   0  0  0  0  0
    4.8758    4.9140    0.4605 H   0  0  0  0  0
    7.0459    3.6583   -2.1882 H   0  0  0  0  0
    6.9739    5.0680   -3.2255 H   0  0  0  0  0
    6.5292    1.9616   -3.8331 H   0  0  0  0  0
    4.8528    0.8613   -5.2660 H   0  0  0  0  0
    2.7122    1.9981   -5.7891 H   0  0  0  0  0
    2.2748    4.2785   -4.9135 H   0  0  0  0  0
    3.9531    5.4058   -3.4996 H   0  0  0  0  0
    3.7889    7.3155   -1.8592 H   0  0  0  0  0
    1.9583    8.3923   -0.5882 H   0  0  0  0  0
    4.6383    8.9811    2.7527 H   0  0  0  0  0
    6.4592    7.8921    1.4895 H   0  0  0  0  0
    1.5201   10.0824    3.5184 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3092287

>  <PubChem CID>
3170441

>  <Formula>
C22H21NO5S

>  <Molecular Weight>
411.472000

>  <IUPAC Name>
4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)

>  <InChI Key>
MOCKCIARDSIELI-UHFFFAOYSA-N

