3LP
  Mrv0541 02241213102D          

 26 29  0  0  0  0            999 V2000
    0.0871   -0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.2164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8016    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -1.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07061

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CNC1CCCCC1)CN1C2=C(CCCC2)C2=C1C=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1

> <INCHI_KEY>
AXYFCRIRLKSCRR-SFHVURJKSA-N

> <FORMULA>
C22H32N2O

> <MOLECULAR_WEIGHT>
340.5023

> <EXACT_MASS>
340.251463656

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993825279393892

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20896723948864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.829985308333334

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.424677419608514

> <JCHEM_PKA_STRONGEST_BASIC>
10.209140937605289

> <JCHEM_POLAR_SURFACE_AREA>
37.19

> <JCHEM_REFRACTIVITY>
104.29719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL

$$$$