251
  Mrv0541 02231214332D          

 36 40  0  0  1  0            999 V2000
    2.8383   -1.3940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.8691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -0.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    1.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    2.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -0.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7959    3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.2156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6798    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674    3.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4090    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011    0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  1  0  0  0  0
  9 36  2  0  0  0  0
 10 34  2  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  1  6  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  6  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00251

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1

> <INCHI_KEY>
InChIKey=BLSQLHNBWJLIBQ-OZXSUGGESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.15330616306304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
531.180395297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H31Cl2N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.374220876333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
532.462

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.409370512807275

> <JCHEM_POLAR_SURFACE_AREA>
64.88

> <JCHEM_REFRACTIVITY>
153.18939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00251

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Terconazole

> <BRANDS>
Terazol; Terazol 3; Zazole

$$$$