212
  Mrv0541 02231214312D          

 44 47  0  0  1  0            999 V2000
    6.3799    1.9668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857   -2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 15  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 25  2  0  0  0  0
  7 31  2  0  0  0  0
 17  8  1  6  0  0  0
  8 25  1  0  0  0  0
 26  9  1  1  0  0  0
  9 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 41  1  0  0  0  0
 11 38  1  0  0  0  0
 11 41  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  6  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00212

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
InChIKey=UXIGZRQVLGFTOU-PUNKFERVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.66935288867195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
630.345106042

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H50N4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(2-methylpropane-2-sulfonyl)propanamido]-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3680428553333313

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
630.838

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.924078501455423

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.323535355459672

> <JCHEM_PKA_STRONGEST_BASIC>
6.743018412630483

> <JCHEM_POLAR_SURFACE_AREA>
161.47999999999996

> <JCHEM_REFRACTIVITY>
169.59929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remikiren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00212

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Remikiren

$$$$