Mrv1718003271813502D          

 25 28  0  0  0  0            999 V2000
   -0.4124    2.6427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -0.7996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    1.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -2.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.0730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5473    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    0.5395    0.0000 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
  4 23  2  0  0  0  0
  5 24  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  6  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03970

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03970

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

$$$$