Mrv1572004011602132D          

 46 49  0  0  0  0            999 V2000
    0.0216   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    0.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -2.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070    0.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   -0.6122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9944   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -0.3384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2730    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    0.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4001   -1.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6997    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -2.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2891   -2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    1.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -4.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 21  2  1  6  0  0  0
  3 20  2  0  0  0  0
  4 25  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
 19  8  1  6  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
 10 39  1  0  0  0  0
 10 46  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  2  0  0  0  0
 30 36  1  0  0  0  0
 31 40  2  0  0  0  0
 31 41  1  0  0  0  0
 32 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  2  0  0  0  0
 42 46  1  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001802

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H47N5O4.H2O/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);1H2/t28-,29+,31+,32-,33+;/m1./s1

> <INCHI_KEY>
XTYSXGHMTNTKFH-BDEHJDMKSA-N

> <FORMULA>
C36H49N5O5

> <MOLECULAR_WEIGHT>
631.818

> <EXACT_MASS>
631.373369698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.28231474656002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide hydrate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.809930858

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.199628423060862

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.007129456173224

> <JCHEM_PKA_STRONGEST_BASIC>
7.155673198263025

> <JCHEM_POLAR_SURFACE_AREA>
118.02999999999999

> <JCHEM_REFRACTIVITY>
175.8940999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indinavir hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001802

> <NAME>
Indinavir monohydrate

> <DRUG_DRUGBANK_ID>
DB00224

> <DRUG_NAME>
Indinavir

> <CAS_NUMBER>
180683-37-8

> <UNII>
5W6YA9PKKH

$$$$