745994
  -OEChem-10051721153D

 30 30  0     0  0  0  0  0  0999 V2000
    3.6916   -0.5462   -0.0187 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    0.5672   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.4972    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.3610    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.1541   -0.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -1.4067   -1.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    1.6666    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.1191    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    1.2706   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.0948    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.1259    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    1.8518   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.6379    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    1.3396   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -0.8530   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -2.3277   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    2.7616    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    1.3367    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.7383   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    1.6168   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -0.7075    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    2.8213   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.6121    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.9241   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -0.6659   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -1.0235   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -2.4329   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074   -2.8606    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -2.5002   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -2.7129   -0.2980 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  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NCCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)

> <INCHI_KEY>
IIMGUEXQORZTID-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O3S

> <MOLECULAR_WEIGHT>
242.295

> <EXACT_MASS>
242.072513014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005969564590641857

> <JCHEM_AVERAGE_POLARIZABILITY>
24.644098957436928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-sulfamoylphenyl)ethyl]acetamide

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.18744717033333338

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.945941254747945

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22380429205361

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5688188932341869

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
60.88810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$