Mrv1909 11242221042D          

 37 41  0  0  0  0            999 V2000
   -6.8758   -1.7484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -3.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -2.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -4.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -2.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -1.1501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    1.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    2.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    3.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    3.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -2.2787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870   -3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 25 32  2  0  0  0  0
 21 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 15 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17191

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(NC(=O)C2(CC2)C(=O)NC2=C(F)C=C(OC3=CC=NC(NC(=O)C4CC4)=C3)C(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)

> <INCHI_KEY>
GNNDEPIMDAZHRQ-UHFFFAOYSA-N

> <FORMULA>
C26H21F3N4O4

> <MOLECULAR_WEIGHT>
510.473

> <EXACT_MASS>
510.151489661

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001600787824287

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46450897554057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-{4-[(2-cyclopropaneamidopyridin-4-yl)oxy]-2,5-difluorophenyl}-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.495445889666668

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.039022461784548

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331420683253741

> <JCHEM_PKA_STRONGEST_BASIC>
4.8302799668159135

> <JCHEM_POLAR_SURFACE_AREA>
109.42000000000002

> <JCHEM_REFRACTIVITY>
130.1245

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altiratinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17191

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Altiratinib

> <SYNONYMS>
1,1-cyclopropanedicarboxamide, n-(4-((2-((cyclopropylcarbonyl)amino)-4-pyridinyl)oxy)-2,5-difluorophenyl)-n'-(4-fluorophenyl)-; N-(4-((2-((cyclopropylcarbonyl)amino)pyridin-4-yl)oxy)-2,5-difluorophenyi)-n-(4- fluorophenyl)cyclopropane-1,1-dicarboxamide

$$$$