ZZ5
  Mrv0541 02241214192D          

 25 27  0  0  0  0            999 V2000
    2.0152   -0.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -2.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -2.4431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -2.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -0.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    2.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08788

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(C=C1)C1=C(C#N)C(N)=NC2=C1C(N)=C(S2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)

> <INCHI_KEY>
UOPQHPBCVYHSFF-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O2S

> <MOLECULAR_WEIGHT>
353.398

> <EXACT_MASS>
353.094645439

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.010978544079944e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.397808281121236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.2712038159999994

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5795515643696

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.039837586829396

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1001194599754824

> <JCHEM_POLAR_SURFACE_AREA>
141.04

> <JCHEM_REFRACTIVITY>
97.84020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE

$$$$