XND
  Mrv0541 02241214172D          

 31 34  0  0  0  0            999 V2000
   -0.8341   -3.5622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -1.9523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -0.5890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0833    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -2.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    2.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.2183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08747

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N(C(C)=O)C2=CC=CC(O)=C2NC2=C1C(=O)CC(C)(C)C2)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1

> <INCHI_KEY>
JJTPPGUNMJMPLY-QFIPXVFZSA-N

> <FORMULA>
C23H22Cl2N2O3

> <MOLECULAR_WEIGHT>
445.338

> <EXACT_MASS>
444.100747994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9973082793613726

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95691937191425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.104528565

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.532625561724618

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.573661391459455

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9776143545248561

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
120.12389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

$$$$