21854223
  -OEChem-02191819023D

 43 44  0     0  0  0  0  0  0999 V2000
   -1.2637   -2.1717    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    0.0344   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    2.1071   -0.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    0.5034    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    0.2779   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -1.4170    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.7056    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.7713   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.0391   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -1.9651   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    2.0972    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.9001   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282    2.0391   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -1.2776    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -3.4761   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    2.8085    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    0.5087    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -1.6829    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.8018    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.0265    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    1.5792    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -0.7781   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    0.7979   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -1.9180   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.6931    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    0.7653    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    0.1615    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -1.7142   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.5340   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    2.0181   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.7274    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    2.8998   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    2.9247   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -3.8510   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -3.9692   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -3.7651    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    3.8004    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.2454    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    2.9357    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    1.1939    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -2.6947    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -1.1375    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -3.0165    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 43  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13990

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN(CCC)CCC1=CNC2=C1C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3

> <INCHI_KEY>
MZLRMPTVOVJXLW-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O

> <MOLECULAR_WEIGHT>
260.381

> <EXACT_MASS>
260.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.292694248382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dipropylamino)ethyl]-1H-indol-4-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
2.509507684827491

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.067808931032328

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.098634041047418

> <JCHEM_PKA_STRONGEST_BASIC>
10.664326835290865

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
80.9683

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-HO-dpt

> <JCHEM_VEBER_RULE>
1

$$$$