HA3
  Mrv0541 02241213422D          

 26 29  0  0  0  0            999 V2000
    8.5222   -5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672   -6.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603   -6.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -5.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402   -3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -2.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7242   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097   -3.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7242   -4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4386   -3.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4386   -3.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1531   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1531   -1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8676   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213   -2.7992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9538   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7608   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1733   -3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9938   -3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3293   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4787   -3.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2992   -3.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07879

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)C1=CC=C(S1)C(=O)N1CCN2C(C1)=NC=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)

> <INCHI_KEY>
SMSIXMLQOONOQQ-UHFFFAOYSA-N

> <FORMULA>
C18H16N4O3S

> <MOLECULAR_WEIGHT>
368.41

> <EXACT_MASS>
368.094311088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00709444216938172

> <JCHEM_AVERAGE_POLARIZABILITY>
38.728509221234994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.4625647559999995

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.98464061699912

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.382892500185509

> <JCHEM_PKA_STRONGEST_BASIC>
5.692386500392273

> <JCHEM_POLAR_SURFACE_AREA>
87.46000000000001

> <JCHEM_REFRACTIVITY>
97.2826

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07879

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide

$$$$