Mrv1718010261720122D          

 38 40  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 H   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
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    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
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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
    4.0668   -1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 H   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
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    0.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0893   -0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    0.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -0.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -1.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    0.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    2.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    2.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 14  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 15  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  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
M  END
> <DATABASE_ID>
DBMET01792

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C([H])=C(C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H])C([H])([H])C([H])([H])NC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1

> <INCHI_KEY>
QGGCHSMZXKNGCK-LBPRGKRZSA-N

> <FORMULA>
C15H19N3O2

> <MOLECULAR_WEIGHT>
273.336

> <EXACT_MASS>
273.147726864

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.805489323207315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-({3-[2-(methylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.659827350333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.14862344462595

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12224905700704

> <JCHEM_PKA_STRONGEST_BASIC>
10.30816899738884

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
77.1445

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-({3-[2-(methylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01792

> <NAME>
N-Desmethylzolmitriptan

> <UNII>
UP93V5RS6K

$$$$