UC3
  Mrv0541 02241214152D          

 20 20  0  0  0  0            999 V2000
    0.7579    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    0.3926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.6301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08681

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=S)NC1=CC(C(=O)OC(C)C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)

> <INCHI_KEY>
AXTNFJKQZPETJA-UHFFFAOYSA-N

> <FORMULA>
C14H18ClNO3S

> <MOLECULAR_WEIGHT>
315.816

> <EXACT_MASS>
315.069591844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7711845906661234

> <JCHEM_AVERAGE_POLARIZABILITY>
32.96582779422887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-chloro-5-{[(propan-2-yloxy)methanethioyl]amino}benzoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.874404502666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.472326922958695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.073863622878308

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
85.70040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE

$$$$