Mrv2304 07102321572D          

 36 38  0  0  1  0            999 V2000
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    3.0179    3.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -1.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.3986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1133    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -2.5364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -1.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    1.6588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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  4 29  1  0  0  0  0
  7 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003281

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(O)C=C1)N=C2C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22ClN5O2S.2H2O/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18;;/h4-11,20,32H,12H2,1-3H3,(H,27,33);2*1H2/t20-;;/m0../s1

> <INCHI_KEY>
LZLFEVJSMKCZGE-FJSYBICCSA-N

> <FORMULA>
C25H26ClN5O4S

> <MOLECULAR_WEIGHT>
528.02

> <EXACT_MASS>
527.1394032

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9583178447605236

> <JCHEM_AVERAGE_POLARIZABILITY>
49.76971466888208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide dihydrate

> <JCHEM_LOGP>
5.186561455333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.369512303613845

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.459210377797925

> <JCHEM_PKA_STRONGEST_BASIC>
4.208616418918011

> <JCHEM_POLAR_SURFACE_AREA>
92.4

> <JCHEM_REFRACTIVITY>
146.02969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003281

> <NAME>
Birabresib dihydrate

> <DRUG_DRUGBANK_ID>
DB15189

> <DRUG_NAME>
Birabresib

> <CAS_NUMBER>
204587-26-8

> <UNII>
4Q356KA5V2

$$$$