Mrv1652312081619462D          

 46 49  0  0  0  0            999 V2000
   -0.5954   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    4.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    3.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291    3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5910    2.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108   -0.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573   -2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862   -2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862   -2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -3.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573   -2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727   -3.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878   -2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628   -2.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007   -3.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152   -2.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007   -4.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152   -4.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9698   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0738    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7768   -0.6372    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  7  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  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  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
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001111

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(O)(=O)=O.COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;

> <INCHI_KEY>
MMMVNAGRWOJNMW-FJBFXRHMSA-N

> <FORMULA>
C33H39N5O7S

> <MOLECULAR_WEIGHT>
649.76

> <EXACT_MASS>
649.25701979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.599013124272986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanesulfonic acid; methyl (3Z)-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.7898566030000005

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.584346566608826

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.855225404301317

> <JCHEM_PKA_STRONGEST_BASIC>
7.22890024451892

> <JCHEM_POLAR_SURFACE_AREA>
94.22000000000001

> <JCHEM_REFRACTIVITY>
159.09739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanesulfonic acid; methyl (3Z)-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001111

> <NAME>
Nintedanib esylate

> <DRUG_DRUGBANK_ID>
DB09079

> <DRUG_NAME>
Nintedanib

> <CAS_NUMBER>
656247-18-6

> <UNII>
42F62RTZ4G

$$$$