10244117
  -OEChem-04252310203D

 31 33  0     0  0  0  0  0  0999 V2000
    3.5265   -3.2750    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -2.0511   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    2.2164   -0.8279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -0.3413    0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.2034   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -2.0599   -0.6656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.7587    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.9733   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.2828    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    1.0155    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.2713    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.5061    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.2004   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    2.7278   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    2.2247    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.9690    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -2.1260   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.6713    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -0.8867   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -0.6720    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -0.0967    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    1.3229    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    3.0278   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    1.2229   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    3.6690   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    2.7968   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -1.2289    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -0.8476    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -2.3017    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.8242   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -4.0205   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03667

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$