46937143
  Mrv0541 02241214022D          

 21 22  0  0  1  0            999 V2000
    4.5080   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -2.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -2.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  8  2  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  3  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08347

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CC(=N2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
CQEFAUFOQSCRMZ-LBPRGKRZSA-N

> <FORMULA>
C16H21N3O2

> <MOLECULAR_WEIGHT>
287.3568

> <EXACT_MASS>
287.163376931

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980453862824644

> <JCHEM_AVERAGE_POLARIZABILITY>
32.11225748045953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3H-indole-2-carbonitrile

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.9723926825351665

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.20327916365146

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.988522518234046

> <JCHEM_PKA_STRONGEST_BASIC>
9.73310369862963

> <JCHEM_POLAR_SURFACE_AREA>
77.64

> <JCHEM_REFRACTIVITY>
83.33420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile

$$$$