CMF
  Mrv0541 02241213302D          

 33 37  0  0  0  0            999 V2000
   -0.8413    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    3.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    3.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    2.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    1.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  0  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 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07570

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C2C(=C1)N(CC(=O)N1CCOCC1)C(=C2C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)

> <INCHI_KEY>
ZKEZEXYKYHYIMQ-UHFFFAOYSA-N

> <FORMULA>
C27H30N2O4

> <MOLECULAR_WEIGHT>
446.5381

> <EXACT_MASS>
446.220557458

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995814358978241

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78235760005558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.535374885666666

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.621943794682825

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9902113445656506

> <JCHEM_POLAR_SURFACE_AREA>
71.77

> <JCHEM_REFRACTIVITY>
127.2774

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07570

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID

$$$$