Mrv1909 12152018042D          

 32 35  0  0  0  0            999 V2000
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -1.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -2.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -2.9351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.7827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -3.1176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  6 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  4 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16081

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CC(OC2=CC=C3N(C=CC3=C2)C(=O)NC2=NN(C)C(=C2)C(F)(F)F)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)

> <INCHI_KEY>
XPIHPLVWOUDMPF-UHFFFAOYSA-N

> <FORMULA>
C20H18F3N7O2

> <MOLECULAR_WEIGHT>
445.406

> <EXACT_MASS>
445.147407337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9248356088612453

> <JCHEM_AVERAGE_POLARIZABILITY>
42.55719630480874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-({6-[(methylamino)methyl]pyrimidin-4-yl}oxy)-1H-indole-1-carboxamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.9307381619999995

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.565483624273963

> <JCHEM_PKA_STRONGEST_BASIC>
8.090042952980522

> <JCHEM_POLAR_SURFACE_AREA>
98.89000000000001

> <JCHEM_REFRACTIVITY>
122.55910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16081

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acrizanib

> <SYNONYMS>
Acrizanib

$$$$