5288018
  -OEChem-10051721063D

 54 58  0     0  0  0  0  0  0999 V2000
    3.6251    2.4393    0.7386 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.8282    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -1.9585    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4378    2.0274   -0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    0.4697   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.3529   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -0.8129    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -1.3060    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -2.4902    0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052    2.9744   -0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662    1.3278   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0004    1.3210    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    1.1736   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757    1.1672    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -1.6103    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -0.6841    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -2.6743    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8922    2.1709   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -2.0794    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -0.2928    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -1.8595    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084   -0.1848    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.9180   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -3.9912    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -3.1798    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    1.1361    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -4.2371    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    1.6166   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    3.5100    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    0.8161   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    4.9478    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2423    1.8996   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358    0.3384   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4720    0.3311    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3018    1.8878    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    0.6061   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    2.1636   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    2.1568    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.5951    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2351    2.7333    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2102    2.7381   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4048    1.2022   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    1.1964   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.1290   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -4.8088    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -1.3471    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -3.4884    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -5.2637    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4165    1.4674   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    0.2450   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.1286   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    5.4989    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    5.1033    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    5.3827    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 46  1  0  0  0  0
  9 19  2  0  0  0  0
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 31 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07622

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KRKQVGZXTNLQSV-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$