Mrv1909 11182214262D          

 33 37  0  0  1  0            999 V2000
   -4.0767   -3.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -3.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -2.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -0.4459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.1048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.1240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.7009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.7740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    3.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    2.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6962    1.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.9384    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 22 28  1  0  0  0  0
 19 29  1  0  0  0  0
 28 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
  9 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17131

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CC(F)(F)C2=C(SC3=NC=C(N=C3N)N3CCC4(COC[C@H]4N)CC3)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/t16-/m1/s1

> <INCHI_KEY>
HGYTYZKWKUXRKA-MRXNPFEDSA-N

> <FORMULA>
C22H26F2N6O2S

> <MOLECULAR_WEIGHT>
476.55

> <EXACT_MASS>
476.180601601

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000732254355675

> <JCHEM_AVERAGE_POLARIZABILITY>
47.613525960502535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-({3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl}sulfanyl)-3,3-difluoro-2,3-dihydro-1H-indol-1-yl]ethan-1-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.643164240333335

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.57235950407677

> <JCHEM_PKA_STRONGEST_BASIC>
9.410793731381123

> <JCHEM_POLAR_SURFACE_AREA>
110.6

> <JCHEM_REFRACTIVITY>
124.52429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-({3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl}sulfanyl)-3,3-difluoro-2H-indol-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17131

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JAB-3068

> <SYNONYMS>
JAB3068

$$$$