162976
  -OEChem-09052311003D

 39 41  0     1  0  0  0  0  0999 V2000
   -3.8327    3.7587   -0.1402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -1.0194    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -3.9168   -0.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    0.6416   -0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.6369    0.2111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8774   -1.8225   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.2874   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -0.5519    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.5304    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -1.0995    2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -2.2974   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    0.2149   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -0.3232    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -3.4631   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.8110   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.3384    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.4549   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.1880   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    1.9019   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    2.4293    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    2.7110   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    0.4381   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.6365   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -2.6626   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -2.1486    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -0.5069    2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.6211    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -1.4945   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.4172   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -0.5406    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -3.1576   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -4.2974   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    0.2299   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    1.1646    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    0.8500   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    2.1259   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    3.0620    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -4.6596   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -3.1568   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 22  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  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 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03705

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2

> <INCHI_KEY>
RKUKMUWCRLRPEJ-UHFFFAOYSA-N

> <FORMULA>
C18H17FN2O

> <MOLECULAR_WEIGHT>
296.345

> <EXACT_MASS>
296.132491338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000547311970958

> <JCHEM_AVERAGE_POLARIZABILITY>
31.30239863121206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <JCHEM_LOGP>
2.948675875333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.201573413246082

> <JCHEM_POLAR_SURFACE_AREA>
59.04

> <JCHEM_REFRACTIVITY>
83.95090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
didemethylcitalopram

> <JCHEM_VEBER_RULE>
0

$$$$