Mrv1909 08192022102D          

 50 53  0  0  0  0            999 V2000
   -3.3756   -0.2163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6617    0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    0.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -0.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9002   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.0599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1652   -1.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0791    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -1.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -0.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    0.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436    0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9376    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9376    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -2.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -2.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    0.1458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245    0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245   -0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 20  1  1  0  0  0
 21 11  1  0  0  0  0
 22  8  1  0  0  0  0
 23 29  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 10 27  1  6  0  0  0
 28 20  1  0  0  0  0
 29 25  2  0  0  0  0
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 31  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 40  1  0  0  0  0
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  2  1  1  0  0  0  0
  1  3  1  6  0  0  0
  4  6  1  0  0  0  0
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  8 13  1  0  0  0  0
  9  7  2  0  0  0  0
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 11  3  1  0  0  0  0
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 13  1  1  0  0  0  0
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 16  2  1  0  0  0  0
 17  3  2  0  0  0  0
 18  6  2  0  0  0  0
 19 26  1  0  0  0  0
 47 46  2  0  0  0  0
 48 46  2  0  0  0  0
 49 46  1  0  0  0  0
 50 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000338

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=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=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H47N5O4.H2O4S/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;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1

> <INCHI_KEY>
NUBQKPWHXMGDLP-BDEHJDMKSA-N

> <FORMULA>
C36H49N5O8S

> <MOLECULAR_WEIGHT>
711.868

> <EXACT_MASS>
711.330184259

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.36303762058516187

> <JCHEM_AVERAGE_POLARIZABILITY>
68.5741437650866

> <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; sulfuric acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.809930858

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.199628883784126

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.007129051305679

> <JCHEM_PKA_STRONGEST_BASIC>
6.755975173520156

> <JCHEM_POLAR_SURFACE_AREA>
118.03000000000002

> <JCHEM_REFRACTIVITY>
175.8940999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomepromazine maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000338

> <NAME>
Indinavir sulfate

> <DRUG_DRUGBANK_ID>
DB00224

> <DRUG_NAME>
Indinavir

> <CAS_NUMBER>
157810-81-6

> <UNII>
771H53976Q

$$$$