11963557
  -OEChem-10051720583D

 56 60  0     0  0  0  0  0  0999 V2000
   -8.6316    1.6272    1.1677 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -3.5880    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    1.8471   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    0.7905    0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    2.5561   -0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -0.3212   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -1.6380    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -3.5658    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -3.4961    0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899    1.1089   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.7719    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642    1.4804   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    2.1232    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    0.0157    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    2.9399    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.5108    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -1.2832   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.5448    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -0.2618    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -2.0555   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -1.3236    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -2.3144    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -2.1439    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -0.0997    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -2.3505    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -1.7211   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    0.6740   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163    0.1874   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5246    1.3779   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5936    2.3364   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866    3.3125   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2272    3.0476    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    1.9417   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    0.2619   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    1.3720    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    2.6811    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335    0.5905   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542    1.8036   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0085    2.9264    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526    1.2542    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    3.2974   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9420    3.7671    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593    2.1087    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.5076    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -1.7070   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.1652    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -3.0517   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.9088    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -2.1667   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.6233    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -4.4556    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852   -0.4248   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028   -0.4207    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    2.3504   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8200    4.1649   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0168    3.6202    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 25  2  0  0  0  0
  3 27  2  0  0  0  0
  4 10  1  0  0  0  0
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  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
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  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 51  1  0  0  0  0
  9 23  2  0  0  0  0
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 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=CC=C(C=C1)C(=O)NC1=NNC2=CN(C=C12)C(=O)CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)

> <INCHI_KEY>
TYYNSDQVFIOSFH-UHFFFAOYSA-N

> <FORMULA>
C23H24N6O2S

> <MOLECULAR_WEIGHT>
448.541

> <EXACT_MASS>
448.168144732

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8447748806183298

> <JCHEM_AVERAGE_POLARIZABILITY>
49.88056961203293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H,5H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.0847278763333326

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.967470967553467

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.468207869896464

> <JCHEM_PKA_STRONGEST_BASIC>
7.736907852081768

> <JCHEM_POLAR_SURFACE_AREA>
86.25999999999999

> <JCHEM_REFRACTIVITY>
128.03969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$