Mrv0541 05041413582D          

 34 38  0  0  0  0            999 V2000
    5.1128    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -1.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    2.0847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137   -0.1497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.8111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -2.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -3.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -2.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 23  2  0  0  0  0
 30 12  1  0  0  0  0
 30 25  2  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  2  0  0  0  0
 32 25  1  0  0  0  0
 33 24  1  0  0  0  0
 34 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13061

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

> <INCHI_KEY>
HHFBDROWDBDFBR-UHFFFAOYSA-N

> <FORMULA>
C25H15ClF2N4O2

> <MOLECULAR_WEIGHT>
476.862

> <EXACT_MASS>
476.085159861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9961115483995716

> <JCHEM_AVERAGE_POLARIZABILITY>
46.80714230573005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
6.071789032481487

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.474916501802122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.589428558088863

> <JCHEM_PKA_STRONGEST_BASIC>
2.729426781327565

> <JCHEM_POLAR_SURFACE_AREA>
87.47

> <JCHEM_REFRACTIVITY>
124.49639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13061

> <SECONDARY_ACCESSION_NUMBERS>
DB05957

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MLN8054

> <SALTS>
MLN8054 sodium

$$$$