WY2
  Mrv0541 02231217192D          

 25 28  0  0  0  0            999 V2000
    2.5786    2.1889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.5926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2238    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    1.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    2.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    3.1171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    0.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    2.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 25  1  1  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  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>
InChIKey=CHNMLWCTGYMVFH-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31498001539231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
363.034747299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0²,⁶]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.20481316210010644

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
363.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.509575111196717

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6609794664935706

> <JCHEM_PKA_STRONGEST_BASIC>
5.148158739862876

> <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[6.3.0.0²,⁶]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

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid

$$$$