D42
  Mrv0541 02241213322D          

 31 35  0  0  0  0            999 V2000
    3.8392    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    1.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    1.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.0739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8163   -1.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -0.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    0.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  2  0  0  0  0
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 11 16  1  0  0  0  0
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 19 31  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 29  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07622

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)NC(=O)NC1=CC=CC2=C1C(=O)C1=C(NN=C21)C1=C(C)N=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)

> <INCHI_KEY>
KRKQVGZXTNLQSV-UHFFFAOYSA-N

> <FORMULA>
C21H23N7O2S

> <MOLECULAR_WEIGHT>
437.518

> <EXACT_MASS>
437.163393705

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3944863892502019

> <JCHEM_AVERAGE_POLARIZABILITY>
46.707233934489246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.4429251457518903

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.93866351082639

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.739337210714604

> <JCHEM_PKA_STRONGEST_BASIC>
6.846565612033139

> <JCHEM_POLAR_SURFACE_AREA>
106.25

> <JCHEM_REFRACTIVITY>
120.7487

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA

$$$$