11742124
  -OEChem-04252310263D

 40 42  0     0  0  0  0  0  0999 V2000
    3.2499   -2.1539    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -3.1132   -0.8366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    1.9126    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    1.2700    0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    1.0190   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    3.0624   -0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -1.2575    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.2538    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.2147    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.4289   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    0.8802   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -0.3607    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.6755    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -2.4134   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -2.7567   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.8557    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.2790    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    2.9603   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    2.4878    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    2.4697    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    2.1432   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -0.6768    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    0.2010    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    0.4131   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    1.3166   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    0.5613    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -2.8016   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -4.0036   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -3.6771   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.8416    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.2079    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287    2.5372   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.4790   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    3.7023   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    3.3738    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    2.7954    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    1.8010    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -1.3490    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    2.8641    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    2.2973   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 38  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  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  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC1=CNC2=CC(O)=C(CN3C=NC=N3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O/c1-19(2)4-3-11-7-17-14-6-15(21)12(5-13(11)14)8-20-10-16-9-18-20/h5-7,9-10,17,21H,3-4,8H2,1-2H3

> <INCHI_KEY>
YQPPJBHQJWSUTE-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O

> <MOLECULAR_WEIGHT>
285.3443

> <EXACT_MASS>
285.158960255

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9899010468971983

> <JCHEM_AVERAGE_POLARIZABILITY>
30.891935834424036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dimethylamino)ethyl]-5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-6-ol

> <JCHEM_LOGP>
0.5387268451603019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
95.11319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$