1944
  -OEChem-10051719403D

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    5.0062   -1.7036    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -1.7470   -1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    0.1464   -0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    3.3257    1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977    2.6571   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.9739    0.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.5222   -0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.0879   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -0.4860   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -1.6516    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -1.0124    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -0.4479   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.6137    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    0.1273   -2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -2.3044    1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -0.5895    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -0.0757    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -0.4180    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    1.4093    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    1.2446    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -0.9375   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6016    1.7030   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333    2.1856    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864   -0.4791   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3080    0.8412   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    2.5017    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    0.0329   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.0500    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    1.0634   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.3939   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -0.5551   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -2.7249    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -1.5827    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -3.1701    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.4065    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.9642   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -0.1258    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -1.6620    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.8591    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.8550    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406   -1.9681   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442    2.7282   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155    3.2088    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    2.2243    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    1.8885    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362   -1.1498   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1864    1.1978   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    4.0536    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 19  2  0  0  0  0
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 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01689

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC=C1CC(=O)NC1=CC(C)=C(C(C)=C1)S(=O)(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
CJKKMQCZOLCXAM-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O5S

> <MOLECULAR_WEIGHT>
390.453

> <EXACT_MASS>
390.124942514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000965789184098

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84265299970446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzenesulfonamido}acetic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.893250314666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.639122654801858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.124526597984977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.765218934093099

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
103.90569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$