Mrv0541 09021316142D          

 41 43  0  0  0  0            999 V2000
   10.4027    0.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5955    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9712    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 12  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 27  2  0  0  0  0
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  5 18  1  0  0  0  0
 13  6  1  1  0  0  0
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  7 27  1  0  0  0  0
  8 27  1  0  0  0  0
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  8 35  1  0  0  0  0
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 12 13  1  0  0  0  0
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 30 33  2  0  0  0  0
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 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01182

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@@H](N)CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1

> <INCHI_KEY>
IQKWCORIMSRQGZ-AMEOFWRWSA-N

> <FORMULA>
C32H45N5O3S

> <MOLECULAR_WEIGHT>
579.796

> <EXACT_MASS>
579.324311021

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9931081225366369

> <JCHEM_AVERAGE_POLARIZABILITY>
65.21357002233074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.267938976333333

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.861072420654814

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.284519135198366

> <JCHEM_PKA_STRONGEST_BASIC>
9.15584812039718

> <JCHEM_POLAR_SURFACE_AREA>
120.57999999999998

> <JCHEM_REFRACTIVITY>
163.91990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01182

> <NAME>
Ritonavir metabolite M1

> <UNII>
34F916N28Z

$$$$