Mrv0541 06251315462D          
 
 37 41  0  0  0  0            999 V2000
   13.7618  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -15.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -14.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -12.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618  -12.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -12.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -13.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -12.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2978  -12.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -15.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9369  -15.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9369  -13.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -15.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1120  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1120  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -12.5906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8231  -15.1003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -15.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2978  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756  -14.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867  -15.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2978  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227  -13.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116  -14.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801  -10.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3435  -10.6246    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  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
  2 25  1  0  0  0  0
 10 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
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 11  1  0  0  0  0
 11 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08911

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(NC(C)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)

> <INCHI_KEY>
LIRYPHYGHXZJBZ-UHFFFAOYSA-N

> <FORMULA>
C26H23FIN5O4

> <MOLECULAR_WEIGHT>
615.3948

> <EXACT_MASS>
615.077875874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.627158081334135e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
55.06755581621776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.182718303333332

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.051625888695238

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.595983661120359

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1983175097030623

> <JCHEM_POLAR_SURFACE_AREA>
102.06

> <JCHEM_REFRACTIVITY>
156.3839

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08911

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trametinib

> <SYNONYMS>
Tramétinib; Trametinib; Trametinibum

> <PRODUCTS>
Mekinist

> <SALTS>
Trametinib dimethyl sulfoxide

$$$$