Mrv0541 05041400292D          

 35 39  0  0  1  0            999 V2000
    3.9484    5.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    5.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    5.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    3.2499    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
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    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
    4.2455    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4385    4.4059    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
    3.3523    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  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
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   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
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    2.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  8  7  2  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  6  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 23 12  2  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  2  0  0  0  0
 18 25  1  6  0  0  0
 25 20  1  0  0  0  0
 26  8  1  0  0  0  0
 15 26  1  1  0  0  0
 26 21  1  0  0  0  0
 19 27  1  6  0  0  0
 30 11  1  0  0  0  0
 31 22  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 14 32  1  1  0  0  0
 15 33  1  6  0  0  0
 18 34  1  1  0  0  0
 19 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11759

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(C[C@@]1([H])COS(N)(=O)=O)N1C=CC2=C(N[C@@]3([H])CCC4=CC=CC=C34)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1

> <INCHI_KEY>
MPUQHZXIXSTTDU-QXGSTGNESA-N

> <FORMULA>
C21H25N5O4S

> <MOLECULAR_WEIGHT>
443.519

> <EXACT_MASS>
443.162725003

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5195254218921065

> <JCHEM_AVERAGE_POLARIZABILITY>
46.2436298230477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2S,4R)-4-(4-{[(1S)-2,3-dihydro-1H-inden-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]methyl sulfamate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.4207186769999993

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.834350397855205

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39831624554214

> <JCHEM_PKA_STRONGEST_BASIC>
6.037110171476629

> <JCHEM_POLAR_SURFACE_AREA>
132.35999999999999

> <JCHEM_REFRACTIVITY>
117.22659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11759

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pevonedistat

> <SYNONYMS>
Pevonedistat

> <SALTS>
Pevonedistat Hydrochloride

$$$$