10069964
  -OEChem-04252310233D

 40 42  0     0  0  0  0  0  0999 V2000
    5.1128   -1.2272   -0.3622 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9132   -1.7721    0.0391 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0140    3.3029    0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.0882   -0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -0.8114    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -2.8570    0.8197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -0.7082    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    0.3762   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.4286   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.4218   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.6088    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    2.5977    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    0.5172   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -2.4484   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -2.8042    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    0.8328   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    2.9375    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.0248   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -0.1207   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -2.2889   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -1.9220    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.1909    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.2843    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.0542   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.8462   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.9921    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.4144   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -3.3436   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -2.7170   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173   -1.7800   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -2.2889    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -3.2586    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -3.5429    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    4.2028    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    3.8652    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    2.2623   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    0.3995   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.6934   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -2.7019   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -2.0542    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DBMET03668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DQTBNOJGXNZYDG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C[N+](C)([O-])CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O/c1-20(2,21)6-5-13-8-17-15-4-3-12(7-14(13)15)9-19-11-16-10-18-19/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3

> <INCHI_KEY>
DQTBNOJGXNZYDG-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O

> <MOLECULAR_WEIGHT>
285.351

> <EXACT_MASS>
285.158960252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9899608473229145

> <JCHEM_AVERAGE_POLARIZABILITY>
30.7666759878104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethanamine oxide

> <JCHEM_LOGP>
0.643504131

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
95.17719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
rizatriptan N-oxide

> <JCHEM_VEBER_RULE>
0

$$$$