80A
  Mrv0541 02241213182D          

 23 25  0  0  0  0            999 V2000
    0.3570    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    2.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    3.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -0.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -2.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    2.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 23  1  6  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07258

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C1=CC=NC=C1)C1=CC=C(OCCN2CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1

> <INCHI_KEY>
QQRJWLDQBNAQCC-GOSISDBHSA-N

> <FORMULA>
C18H22N2O2

> <MOLECULAR_WEIGHT>
298.3795

> <EXACT_MASS>
298.168127958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988150460799736

> <JCHEM_AVERAGE_POLARIZABILITY>
33.0447779115422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-(pyridin-4-yl)({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.039234532333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.596673479080273

> <JCHEM_PKA_STRONGEST_BASIC>
8.968458213956543

> <JCHEM_POLAR_SURFACE_AREA>
45.59000000000001

> <JCHEM_REFRACTIVITY>
87.02309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

$$$$