ZZ6
  Mrv0541 02241214192D          

 23 25  0  0  0  0            999 V2000
   -0.6866    1.2249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    3.6999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -0.0126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -1.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.0925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08789

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)

> <INCHI_KEY>
YPEOXUOUTBMBCX-UHFFFAOYSA-N

> <FORMULA>
C15H12Cl2N4OS

> <MOLECULAR_WEIGHT>
367.253

> <EXACT_MASS>
366.01088713

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.49021750103092e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01429987807174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.947811150333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.196771929513275

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.900415998249434

> <JCHEM_PKA_STRONGEST_BASIC>
2.311022467863225

> <JCHEM_POLAR_SURFACE_AREA>
80.9

> <JCHEM_REFRACTIVITY>
93.54299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE

$$$$