6307
  -OEChem-10051719333D

 30 31  0     1  0  0  0  0  0999 V2000
    2.7841   -2.5336    0.0216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3595    0.6208   -0.3827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    2.6229    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -0.4646   -1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    1.8811   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.3896    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.8666    0.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9642    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.5358    0.3980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8566   -0.9257    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -0.7698   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.4436    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    1.4160    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.9041    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.0060   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -1.8221    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -1.3668    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505    0.0948   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.7826    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -2.3886    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -1.8257   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -0.5567   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.5041    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.9704   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -2.8867    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -0.0595   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    1.1592   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -0.1622   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    1.9525    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    0.3513    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01325

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)

> <INCHI_KEY>
AGMMTXLNIQSRCG-UHFFFAOYSA-N

> <FORMULA>
C10H12ClN3O3S

> <MOLECULAR_WEIGHT>
289.739

> <EXACT_MASS>
289.028789662

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0027631014189004625

> <JCHEM_AVERAGE_POLARIZABILITY>
27.298896266392735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.1853977600000003

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.753212493865133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.557680443675086

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9681634904036244

> <JCHEM_POLAR_SURFACE_AREA>
101.28999999999999

> <JCHEM_REFRACTIVITY>
69.34120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$