Mrv1909 09091916262D          

 38 42  0  0  0  0            999 V2000
    1.4783    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    0.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    0.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265    0.4024    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
  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
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02778

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=O)CN1CCNCC1)C1=CC=C(N\C(=C2/C(=O)NC3=CC(=CC=C23)C(O)=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H29N5O4/c1-33(25(35)18-34-15-13-30-14-16-34)22-10-8-21(9-11-22)31-27(19-5-3-2-4-6-19)26-23-12-7-20(29(37)38)17-24(23)32-28(26)36/h2-12,17,30-31H,13-16,18H2,1H3,(H,32,36)(H,37,38)/b27-26-

> <INCHI_KEY>
AJHQASOPCNAARF-RQZHXJHFSA-N

> <FORMULA>
C29H29N5O4

> <MOLECULAR_WEIGHT>
511.582

> <EXACT_MASS>
511.221954434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.010441329247385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-0.41323899718861845

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.074026416604827

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.817326115846588

> <JCHEM_PKA_STRONGEST_BASIC>
8.910922999290081

> <JCHEM_POLAR_SURFACE_AREA>
114.01

> <JCHEM_REFRACTIVITY>
149.03359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02778

> <NAME>
Nintedanib M4 Metabolite

> <UNII>
GZ544M4ZP6

$$$$