Mrv1909 04252314202D          

 19 21  0  0  0  0            999 V2000
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   -2.7290    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5464   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -0.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03667

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CNC2=C1C=C(CN1C=NC=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O2/c18-13(19)4-10-5-15-12-2-1-9(3-11(10)12)6-17-8-14-7-16-17/h1-3,5,7-8,15H,4,6H2,(H,18,19)

> <INCHI_KEY>
KACIHDPNKNLLMA-UHFFFAOYSA-N

> <FORMULA>
C13H12N4O2

> <MOLECULAR_WEIGHT>
256.265

> <EXACT_MASS>
256.096025642

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.989760498972334

> <JCHEM_AVERAGE_POLARIZABILITY>
25.48490251761034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}acetic acid

> <JCHEM_LOGP>
1.1755696316666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
83.8

> <JCHEM_REFRACTIVITY>
81.14220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03667

> <NAME>
Triazolomethyl-indole-3-acetic acid

> <CAS_NUMBER>
177270-91-6

> <UNII>
N8W8CXB9JB

$$$$