DD2
  Mrv0541 02241213332D          

 29 32  0  0  0  0            999 V2000
   -1.2835    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    4.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    5.0385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -1.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -2.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -3.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -3.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 25  2  0  0  0  0
 16 29  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07643

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C(N)=N1)C(OCC1CCN(CC3=C(Cl)C(Cl)=CC=C3)CC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)

> <INCHI_KEY>
XVLUVRFYGVJKGJ-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2N5O

> <MOLECULAR_WEIGHT>
432.346

> <EXACT_MASS>
431.127965797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5448172589769704

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2702559604505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.302752262333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.544292878829314

> <JCHEM_PKA_STRONGEST_BASIC>
7.802921665610075

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
119.41529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

$$$$