447998
  -OEChem-03271813503D

 37 40  0     1  0  0  0  0  0999 V2000
   -2.8402    1.9486   -1.2320 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    0.2674    1.9967 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -3.7295    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -3.2636   -1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    2.1513   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    3.1836    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.0502    0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    0.6649   -0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.3047   -1.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    0.1262    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -0.5538    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699    0.0759    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    1.3428   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.1352   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.8361   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.8656    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -0.4063    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.9395    0.9384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7170   -1.5167   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.1661    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -0.9725   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.8127    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -2.9241   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    2.2063   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -0.3173    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -1.6392    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294   -0.6426   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0197    0.3074    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446    2.2505   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053    1.3883   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -1.6647    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.7742    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.8644    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    0.7232    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -1.5739   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -4.6783   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    3.0431   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  3 36  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  1  0  0  0  0
  5 37  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03970

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(SCC(=NC=C1C(O)=O)C(O)=O)C1=CN2C(SC3=C2CCC3)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1

> <INCHI_KEY>
CHNMLWCTGYMVFH-GFCCVEGCSA-N

> <FORMULA>
C15H13N3O4S2

> <MOLECULAR_WEIGHT>
363.411

> <EXACT_MASS>
363.034747299

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31498001539224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.07931768782124674

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.358908705459122

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.588642475778398

> <JCHEM_PKA_STRONGEST_BASIC>
5.140951227388912

> <JCHEM_POLAR_SURFACE_AREA>
104.26

> <JCHEM_REFRACTIVITY>
100.59049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$