Mrv1652301121721422D          

 50 54  0  0  0  0            999 V2000
    1.4528    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    3.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    3.3390    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    4.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    5.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    5.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    5.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    7.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    7.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    0.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -0.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -0.8584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -3.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -3.6453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -4.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -5.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -4.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -3.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -3.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -3.0951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -3.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002118

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34Cl2N6O3S2.C4H4O4/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40;5-3(6)1-2-4(7)8/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
MISPBGHDNZYFNM-BTJKTKAUSA-N

> <FORMULA>
C33H38Cl2N6O7S2

> <MOLECULAR_WEIGHT>
765.72

> <EXACT_MASS>
764.1620453

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91869415243565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
4.173269003738335

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.595622457504733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5012416501762837

> <JCHEM_PKA_STRONGEST_BASIC>
8.398351917094065

> <JCHEM_POLAR_SURFACE_AREA>
101.89999999999999

> <JCHEM_REFRACTIVITY>
169.15679999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002118

> <NAME>
Avatrombopag maleate

> <DRUG_DRUGBANK_ID>
DB11995

> <DRUG_NAME>
Avatrombopag

> <CAS_NUMBER>
677007-74-8

> <UNII>
GDW7M2P1IS

$$$$