CT2
  Mrv0541 02241213312D          

 24 25  0  0  0  0            999 V2000
   -4.4929   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -0.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9205   -0.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    0.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -0.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -0.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 22  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07593

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(NC(=O)OC1(CC2=CC=CC=C2)CCCC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1

> <INCHI_KEY>
ONABDOMWRCXLPX-KRWDZBQOSA-N

> <FORMULA>
C19H27NO3

> <MOLECULAR_WEIGHT>
317.4226

> <EXACT_MASS>
317.199093735

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0016726329146694e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
35.975138174316356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.404074799666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.032216921168693

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.99967690498794

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3483871255330575

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
90.0357

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE

$$$$