57369683
  -OEChem-04241816003D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0051   -1.1609   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -0.4138    0.8626 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -0.0927    0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.7412   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -1.6452    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -2.1651   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.5275    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.1604    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -0.2280   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -0.0040    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    1.6604    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -2.3324    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -3.4393   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    0.9752    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -3.5997   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -4.1455   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    2.7202    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    1.6480    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    3.7677   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.6954   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    3.7552   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    1.8962   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    0.9254    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -0.0115    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -0.4353   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -1.1323    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.8789   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.1505    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -1.9143    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -3.8742   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    1.1475    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    1.8676   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -4.1689   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -5.1326   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    2.7465    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    0.8277    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947    0.5536   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    4.5935   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593    2.6857   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    4.5708   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357    1.6908   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    2.7883   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    2.1074    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O/c1-19-12-7-13-22-18-16-10-5-6-11-17(16)21(20-18)14-15-8-3-2-4-9-15/h2-6,8-11,19H,7,12-14H2,1H3

> <INCHI_KEY>
GHSWAWCBZHYVJJ-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O

> <MOLECULAR_WEIGHT>
295.386

> <EXACT_MASS>
295.168462308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.027789463156566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}(methyl)amine

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.2767994596666656

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.103227872834458

> <JCHEM_POLAR_SURFACE_AREA>
39.08

> <JCHEM_REFRACTIVITY>
100.26820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(1-benzylindazol-3-yl)oxy]propyl}(methyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$