53378151
  -OEChem-12152015033D

 43 45  0     1  0  0  0  0  0999 V2000
    3.1652    1.0595   -2.6565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880   -2.0401   -0.2732 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -1.2343    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    0.0834   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -2.2877    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904    1.3874    1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -1.0323   -0.0659 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4861   -2.3637   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.0012   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -2.8800   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.6468   -0.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5762   -0.4505   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -1.7808   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.8366   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    0.3719   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -1.4904    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.3639   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6735   -1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    1.3622    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    3.0359   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.7247    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    3.5616    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -1.9774    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    1.0046    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.4478    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -2.3094   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -3.1200   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    0.9462   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    0.1891   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -3.7318   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -3.2272    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -0.9424   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.4474   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.7281    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    3.7015   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.1338    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    4.6223    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -1.7469    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -3.0498    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -1.6812    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5645    0.5858    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155    2.1663    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752    1.9336   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16349

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)[C@@H](N1CCC2=C(C1)C=C(OC(C)=O)S2)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1

> <INCHI_KEY>
GNHHCBSBCDGWND-KRWDZBQOSA-N

> <FORMULA>
C18H18ClNO4S

> <MOLECULAR_WEIGHT>
379.86

> <EXACT_MASS>
379.0645069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016762525771515174

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03700379963375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-[2-(acetyloxy)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.8050208539999995

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.225068056640948

> <JCHEM_POLAR_SURFACE_AREA>
55.839999999999996

> <JCHEM_REFRACTIVITY>
95.21929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$