Mrv1909 05012022122D          

 19 21  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8108   -0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  9  1  0  0  0  0
  1  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  3  5  1  0  0  0  0
  6  3  2  0  0  0  0
  2  6  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  6  0  0  0
  9  8  2  0  0  0  0
 13  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 17  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03120

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3/c17-4-3-10-7-15-13-2-1-9(6-12(10)13)5-11-8-19-14(18)16-11/h1-2,6-7,11,15,17H,3-5,8H2,(H,16,18)/t11-/m0/s1

> <INCHI_KEY>
CJBPKHXJBNQNGY-NSHDSACASA-N

> <FORMULA>
C14H16N2O3

> <MOLECULAR_WEIGHT>
260.293

> <EXACT_MASS>
260.116092383

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.883460337497987e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
27.266374307781593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3341287533333328

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.79517714720809

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.103989269121545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.439610326765486

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
70.71239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03120

> <NAME>
Indole ethyl alcohol zolmitriptan derivative

$$$$