288
  Mrv0541 02231216502D          

 26 28  0  0  0  0            999 V2000
   -3.6758    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    0.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    1.9733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    0.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    1.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8938   -0.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    1.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 26  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03288

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CNC(=O)C1=CC2=CC(Cl)=CC=C2N1)N(CCO)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1

> <INCHI_KEY>
VXABTOCIIZSEPD-QGZVFWFLSA-N

> <FORMULA>
C18H24ClN3O3

> <MOLECULAR_WEIGHT>
365.854

> <EXACT_MASS>
365.150619356

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8504881453839278

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4069003052026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9893904043333328

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.117219393210174

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.151736207925468

> <JCHEM_PKA_STRONGEST_BASIC>
7.754956657842383

> <JCHEM_POLAR_SURFACE_AREA>
88.59

> <JCHEM_REFRACTIVITY>
97.55639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03288

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00098

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide

$$$$