Mrv0541 05041406242D          

 35 39  0  0  1  0            999 V2000
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    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
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.7310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 20  2  0  0  0  0
 12 26  1  6  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  2  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  2  0  0  0  0
 29 20  1  0  0  0  0
 13 30  1  6  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
 14 31  1  1  0  0  0
 32  6  1  0  0  0  0
 32 10  1  0  0  0  0
 12 33  1  1  0  0  0
 13 34  1  1  0  0  0
 14 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11798

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCOC1)N1C(NC2=C(F)C=C(F)C=C2F)=NC2=CN=C(N[C@@]3([H])CC[C@]([H])(O)CC3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1

> <INCHI_KEY>
IBGLGMOPHJQDJB-IHRRRGAJSA-N

> <FORMULA>
C21H23F3N6O2

> <MOLECULAR_WEIGHT>
448.4415

> <EXACT_MASS>
448.183458625

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007549218186851907

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10837776485785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-4-({9-[(3S)-oxolan-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexan-1-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.9447558603333337

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.04222104817709

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.09397364156457

> <JCHEM_PKA_STRONGEST_BASIC>
2.881368481725591

> <JCHEM_POLAR_SURFACE_AREA>
97.12

> <JCHEM_REFRACTIVITY>
111.52440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11798

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tanzisertib

> <SYNONYMS>
4-[[9-(3S)-tetrahydro-3-furanyl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl]amino]-trans-cyclohexanol; CYCLOHEXANOL, 4-((9-((3S)-TETRAHYDRO-3-FURANYL)-8-((2,4,6-TRIFLUOROPHENYL)AMINO)-9H-PURIN-2-YL)AMINO)-, TRANS-; Tanzisertib; TRANS-4-((9-((3S)-TETRAHYDROFURAN-3-YL)-8-((2,4,6-TRIFLUOROPHENYL)AMINO)-9H-PURIN-2- YL)AMINO)CYCLOHEXANOL

$$$$