26618
  -OEChem-10301916413D

 38 39  0     0  0  0  0  0  0999 V2000
    5.2385   -0.8692   -0.2814 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.8734   -0.4124 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -3.3172    0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -1.8164    1.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    1.6496   -1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    2.7637   -0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.0393   -0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    2.3666    1.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    0.2831   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.9394    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.3392   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.1391    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    0.3161   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    0.2777    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.9577    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -2.1181    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.8628   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -0.0994   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    1.3788    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -2.0798    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260    0.7596   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -1.2645   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.8168    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.5503   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.2072    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355   -0.5740   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    2.0443    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -3.0005    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5959    0.9459   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -0.7620   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -2.1536   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -1.6048   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.0792    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    2.3844    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    2.5250    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.3749    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    3.1339    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -4.0189    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13803

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MTZBBNMLMNBNJL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)

> <INCHI_KEY>
MTZBBNMLMNBNJL-UHFFFAOYSA-N

> <FORMULA>
C15H15ClN2O4S

> <MOLECULAR_WEIGHT>
354.81

> <EXACT_MASS>
354.0441058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.4277859791861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.998483524666666

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.734279256221988

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172298380176808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7194612930889246

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
90.61749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

$$$$