Mrv1718008301818152D          

 40 44  0  0  0  0            999 V2000
    1.4890    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    1.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    2.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    0.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997   -0.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145    0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180    0.2208    0.0000 C   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
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 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
 19 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09079

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-

> <INCHI_KEY>
XZXHXSATPCNXJR-ZIADKAODSA-N

> <FORMULA>
C31H33N5O4

> <MOLECULAR_WEIGHT>
539.6248

> <EXACT_MASS>
539.253254569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.79041338249016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
17.58434656660883

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.855225404301317

> <JCHEM_PKA_STRONGEST_BASIC>
7.228900244518917

> <JCHEM_POLAR_SURFACE_AREA>
94.21999999999998

> <JCHEM_REFRACTIVITY>
159.09739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nintedanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09079

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nintedanib

> <SYNONYMS>
methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate; Nintedanib

> <PRODUCTS>
Auro-nintedanib; Jamp Nintedanib; Ofev; Vargatef

> <INTERNATIONAL_BRANDS>
Vargatef

> <SALTS>
Nintedanib esylate

$$$$