TF3
  Mrv0541 02241214122D          

 25 26  0  0  0  0            999 V2000
    0.2814   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.9150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -1.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08610

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC=C(COC2=C(Cl)C=C(CC(=O)NCCN)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)

> <INCHI_KEY>
DFXJYVQAAFOZDP-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2O2

> <MOLECULAR_WEIGHT>
360.878

> <EXACT_MASS>
360.160455761

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9931819951623397

> <JCHEM_AVERAGE_POLARIZABILITY>
40.661082155700655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-2-(3-chloro-4-{[4-(propan-2-yl)phenyl]methoxy}phenyl)acetamide

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.6465994273333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.938549394372641

> <JCHEM_PKA_STRONGEST_BASIC>
9.163372254088943

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
102.10569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE

$$$$