NC7
  Mrv0541 02241213582D          

 19 19  0  0  0  0            999 V2000
   -2.7264   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    0.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    0.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08259

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)

> <INCHI_KEY>
GYTIWWDVOFXKPF-UHFFFAOYSA-N

> <FORMULA>
C14H26N2O3

> <MOLECULAR_WEIGHT>
270.3678

> <EXACT_MASS>
270.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.996950396456484

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60922366716163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(cyclohexylcarbamoyl)amino]heptanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.220152046

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.340889328327803

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.485570209305397

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6160151258550814

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
73.2922

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08259

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID

$$$$