151182
  -OEChem-10051719353D

 46 47  0     0  0  0  0  0  0999 V2000
    4.8292    1.1987    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.1149    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -2.3020   -0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    0.5222    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.1819   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -0.2448    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.8485    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.2896    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    1.5108   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    2.4120   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -1.4016    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -0.6071   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.3057    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.5797   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.5308    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    0.6441    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.9526   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.2852   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -0.9938   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    2.4893    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    1.3525    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2992    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    0.8649   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    0.5661    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.8870    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    1.8592    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    2.4032   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    1.9112   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    0.6706   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394    2.2703   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    2.8510    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    3.2025   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -1.7935    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.2369    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.1021    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    0.2657   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -1.1057   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -1.3039   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.9784    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -3.2644   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.6220    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -2.9481   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -1.2575   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    3.0860    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    2.4395    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    3.0034   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
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  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 20 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(NC=C2CCN(C(C)C)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3

> <INCHI_KEY>
DNBPMBJFRRVTSJ-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O

> <MOLECULAR_WEIGHT>
274.4011

> <EXACT_MASS>
274.204513464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999791947057741

> <JCHEM_AVERAGE_POLARIZABILITY>
33.0559203684419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(5-methoxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)amine

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.691160474

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.440751467922038

> <JCHEM_PKA_STRONGEST_BASIC>
10.681735769785906

> <JCHEM_POLAR_SURFACE_AREA>
28.259999999999998

> <JCHEM_REFRACTIVITY>
85.24020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$