Mrv1718007201812432D          

 43 47  0  0  0  0            999 V2000
    3.0003   -1.9701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.6235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1237   -1.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -3.1721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -2.9461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -0.7049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2621    0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -0.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -0.1536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    3.1901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    3.2986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -1.1477    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
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  2  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  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 25  2  0  0  0  0
 23 24  3  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14568

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N(C(=O)[C@]1([H])CCC(=O)N1C1=NC=CC(=C1)C#N)C1=CC(F)=CN=C1)(C(=O)NC1CC(F)(F)C1)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1

> <INCHI_KEY>
WIJZXSAJMHAVGX-DHLKQENFSA-N

> <FORMULA>
C28H22ClF3N6O3

> <MOLECULAR_WEIGHT>
582.97

> <EXACT_MASS>
582.1394008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4182065517658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-chlorophenyl)-2-{1-[(2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidin-2-yl]-N-(5-fluoropyridin-3-yl)formamido}-N-(3,3-difluorocyclobutyl)acetamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.012925503666666

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.673113271147905

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.140569113196655

> <JCHEM_PKA_STRONGEST_BASIC>
1.8069764829009622

> <JCHEM_POLAR_SURFACE_AREA>
119.28999999999999

> <JCHEM_REFRACTIVITY>
139.33199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-chlorophenyl)-2-{1-[(2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidin-2-yl]-N-(5-fluoropyridin-3-yl)formamido}-N-(3,3-difluorocyclobutyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14568

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ivosidenib

> <SYNONYMS>
Ivosidenib

> <PRODUCTS>
Tibsovo

$$$$