224
  Mrv0541 02231214322D          

 45 49  0  0  1  0            999 V2000
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    8.9981   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671    1.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -3.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    0.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2544   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8597   -0.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9598    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5491   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9321    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7802   -4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  7  1  6  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
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 31 36  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00224

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t28-,29+,31+,32-,33+/m1/s1

> <INCHI_KEY>
CBVCZFGXHXORBI-PXQQMZJSSA-N

> <FORMULA>
C36H47N5O4

> <MOLECULAR_WEIGHT>
613.7895

> <EXACT_MASS>
613.362805017

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.36303762058516187

> <JCHEM_AVERAGE_POLARIZABILITY>
68.9394630186978

> <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

> <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>
118.02999999999999

> <JCHEM_REFRACTIVITY>
175.8940999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00224

> <SECONDARY_ACCESSION_NUMBERS>
APRD00069

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Indinavir

> <SYNONYMS>
(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamide; Indinavir; Indinavir anhydrous

> <PRODUCTS>
Crixivan

> <INTERNATIONAL_BRANDS>
Crixivan

> <SALTS>
Indinavir monohydrate; Indinavir sulfate; Indinavir sulfate ethanolate

$$$$