1268
  Mrv0541 02231215222D          

 29 31  0  0  0  0            999 V2000
    1.6500   -1.1857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    0.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8140    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3671    3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01268

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

> <INCHI_KEY>
WINHZLLDWRZWRT-ATVHPVEESA-N

> <FORMULA>
C22H27FN4O2

> <MOLECULAR_WEIGHT>
398.4738

> <EXACT_MASS>
398.211804333

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9909832169410497

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73934209398874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9273768136666662

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.821863487808587

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.464278939168288

> <JCHEM_PKA_STRONGEST_BASIC>
9.04269290383312

> <JCHEM_POLAR_SURFACE_AREA>
77.23

> <JCHEM_REFRACTIVITY>
116.26629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01268

> <SECONDARY_ACCESSION_NUMBERS>
DB07417

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sunitinib

> <SYNONYMS>
Sunitinib; Sunitinibum

> <PRODUCTS>
Auro-sunitinib; Nat-sunitinib; Sandoz Sunitinib; Sunitinib Accord; Sunitinib Malate; Sunitinib malate; Sutent; Taro-sunitinib; Teva-sunitinib

> <SALTS>
Sunitinib malate

$$$$