DD3
  Mrv0541 02241213332D          

 23 25  0  0  0  0            999 V2000
    0.5900   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.5101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5900   -2.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    1.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -2.9851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    2.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -0.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    2.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -0.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  3  2  1  1  0  0  0
  3 17  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07644

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(OC1=C2C(N)=NC(N)=NC2=CC=C1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1

> <INCHI_KEY>
IDHINEMSCUFEIP-VIFPVBQESA-N

> <FORMULA>
C16H15ClN4O

> <MOLECULAR_WEIGHT>
314.77

> <EXACT_MASS>
314.093438829

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.893518019918719

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38571114966101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.627875734999999

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.53577119439109

> <JCHEM_PKA_STRONGEST_BASIC>
7.593723861038362

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
88.7602

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

$$$$