47D
  Mrv0541 02241213112D          

 23 25  0  0  0  0            999 V2000
    2.9420    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.5484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    2.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    0.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    1.5955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    3.0879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  1 18  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07093

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1C=CC(=O)N(CC2=NC3=CC(Cl)=CC=C3S2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)

> <INCHI_KEY>
RQWICELTTDJODO-UHFFFAOYSA-N

> <FORMULA>
C14H10ClN3O4S

> <MOLECULAR_WEIGHT>
351.765

> <EXACT_MASS>
351.00805422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994873889897798

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58037950610222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.427041419874814

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.741832064981811

> <JCHEM_PKA_STRONGEST_BASIC>
2.3026620211842523

> <JCHEM_POLAR_SURFACE_AREA>
90.81

> <JCHEM_REFRACTIVITY>
81.6624

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID

$$$$