65077
  -OEChem-10051720043D

 31 32  0     0  0  0  0  0  0999 V2000
   -3.1643   -0.2077   -0.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    0.7747   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -1.5404   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    0.1499    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -0.3395    1.5830 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    0.3442   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -0.2951   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -0.4386    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505    0.4877   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    1.7473   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -1.6981   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.8316   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    1.8807   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -2.4601   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.5093   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.4581   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    0.4591    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    2.2814    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -2.3032    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -2.4382    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    2.5039   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -3.5448   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    3.5938   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    1.3029   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -0.4024   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    0.7194   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509   -0.4549    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.9265    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    1.1527    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    0.2998    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -1.2809    1.9943 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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02866

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=C2C=CC=C(C2=CC=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)

> <INCHI_KEY>
TYNBFJJKZPTRKS-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O2S

> <MOLECULAR_WEIGHT>
250.317

> <EXACT_MASS>
250.077598392

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003176460830146773

> <JCHEM_AVERAGE_POLARIZABILITY>
25.788329463711598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonamide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.6767972009999996

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.965947712108525

> <JCHEM_PKA_STRONGEST_BASIC>
4.630942302987777

> <JCHEM_POLAR_SURFACE_AREA>
63.400000000000006

> <JCHEM_REFRACTIVITY>
69.0947

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$