Mrv1909 10062017252D          

 38 41  0  0  0  0            999 V2000
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   -3.3772    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    3.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    1.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    1.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    2.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -2.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -3.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -3.5011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -2.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -3.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  6  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  1  0  0  0  0
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 19 22  1  0  0  0  0
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  6 14  1  0  0  0  0
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 32 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003050

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N5O3S.C4H4O4/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25;5-3(6)1-2-4(7)8/h1-7,17H,8-14H2,(H,23,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
BFENHEAPFWQJFL-BTJKTKAUSA-N

> <FORMULA>
C25H27N5O7S

> <MOLECULAR_WEIGHT>
541.58

> <EXACT_MASS>
541.163119403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1099740229938582

> <JCHEM_AVERAGE_POLARIZABILITY>
45.103623060057636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.030079785

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.955544795778017

> <JCHEM_PKA_STRONGEST_BASIC>
3.3175316874029335

> <JCHEM_POLAR_SURFACE_AREA>
96.67000000000002

> <JCHEM_REFRACTIVITY>
126.11809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003050

> <NAME>
Filgotinib maleate

> <DRUG_DRUGBANK_ID>
DB14845

> <DRUG_NAME>
Filgotinib

> <CAS_NUMBER>
1802998-75-9

> <UNII>
JG8OB4UL9Y

$$$$