
 SCHEMBL1615993

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.6768   -1.4358    0.1333 C   0  0  0  0  0
    2.1486   -1.1536    0.0765 C   0  0  0  0  0
    3.0574   -1.9749    0.7533 C   0  0  0  0  0
    4.4291   -1.7080    0.7070 C   0  0  0  0  0
    4.9159   -0.6299   -0.0358 C   0  0  0  0  0
    3.9984    0.2196   -0.6741 C   0  0  0  0  0
    2.6275   -0.0348   -0.6105 C   0  0  0  0  0
    6.3981   -0.3570   -0.1352 C   0  0  0  0  0
    7.2453   -1.3428   -0.8677 N   0  0  0  0  0
    6.6823   -1.9640   -2.0965 C   0  0  0  0  0
    7.1237   -3.4473   -2.2566 C   0  0  0  0  0
    6.8958   -4.3364   -1.0213 C   0  0  0  0  0
    5.4529   -4.7956   -0.8327 C   0  0  0  0  0
    4.8437   -5.4323   -2.0777 C   0  0  0  0  0
    5.0583   -4.5629   -3.3199 C   0  0  0  0  0
    6.5024   -4.0963   -3.5057 C   0  0  0  0  0
    5.3366   -6.8537   -2.2609 C   0  0  0  0  0
    6.1621   -7.2585   -3.0603 O   0  0  0  0  0
    4.7394   -7.7126   -1.4083 O   0  0  0  0  0
    8.9187   -0.9519   -0.8453 S   0  0  0  0  0
    9.3391   -0.9984    0.5422 O   0  0  0  0  0
    9.6231   -1.7058   -1.8565 O   0  0  0  0  0
    8.9930    0.7663   -1.3345 C   0  0  0  0  0
    9.0460    1.7529   -0.3407 C   0  0  0  0  0
    9.1276    3.0982   -0.6985 C   0  0  0  0  0
    9.1737    3.4683   -2.0476 C   0  0  0  0  0
    9.1673    2.4693   -3.0336 C   0  0  0  0  0
    9.0755    1.1176   -2.6821 C   0  0  0  0  0
    9.3103    4.9160   -2.4223 C   0  0  0  0  0
    0.4896   -2.5143    0.1646 H   0  0  0  0  0
    0.1703   -1.0465   -0.7566 H   0  0  0  0  0
    0.2381   -0.9706    1.0208 H   0  0  0  0  0
    2.7045   -2.8392    1.3119 H   0  0  0  0  0
    5.1218   -2.3647    1.2304 H   0  0  0  0  0
    4.3434    1.0910   -1.2272 H   0  0  0  0  0
    1.9370    0.6425   -1.1083 H   0  0  0  0  0
    6.7759   -0.2556    0.8899 H   0  0  0  0  0
    6.5065    0.6210   -0.6152 H   0  0  0  0  0
    6.9926   -1.3794   -2.9706 H   0  0  0  0  0
    5.5903   -1.9290   -2.0878 H   0  0  0  0  0
    8.2029   -3.4491   -2.4348 H   0  0  0  0  0
    7.2408   -3.8351   -0.1100 H   0  0  0  0  0
    7.5269   -5.2295   -1.1223 H   0  0  0  0  0
    5.4067   -5.4852    0.0191 H   0  0  0  0  0
    4.8377   -3.9360   -0.5689 H   0  0  0  0  0
    3.7571   -5.5159   -1.9343 H   0  0  0  0  0
    4.7392   -5.1058   -4.2180 H   0  0  0  0  0
    4.4105   -3.6806   -3.2445 H   0  0  0  0  0
    7.1171   -4.9612   -3.7848 H   0  0  0  0  0
    6.5553   -3.4060   -4.3558 H   0  0  0  0  0
    5.1379   -8.5807   -1.6283 H   0  0  0  0  0
    9.0257    1.4835    0.7136 H   0  0  0  0  0
    9.1664    3.8555    0.0823 H   0  0  0  0  0
    9.2462    2.7419   -4.0847 H   0  0  0  0  0
    9.0880    0.3553   -3.4572 H   0  0  0  0  0
    8.8480    5.1148   -3.3944 H   0  0  0  0  0
   10.3680    5.1935   -2.4674 H   0  0  0  0  0
    8.8097    5.5570   -1.6882 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 34  1  0  0  0
  5  6  1  0  0  0
  5  8  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 20  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 16  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 51  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1615993

>  <PubChem CID>
57944919

>  <Formula>
C23H29NO4S

>  <Molecular Weight>
415.548000

>  <IUPAC Name>
4-[[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN(CC2CCC(CC2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN(CC2CCC(CC2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C23H29NO4S/c1-17-3-7-19(8-4-17)15-24(16-20-9-11-21(12-10-20)23(25)26)29(27,28)22-13-5-18(2)6-14-22/h3-8,13-14,20-21H,9-12,15-16H2,1-2H3,(H,25,26)

>  <InChI Key>
ACDYGEWRZMOQTR-UHFFFAOYSA-N

