Mrv0541 02231217452D          

 54 57  0  0  1  0            999 V2000
    4.3042   -4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -4.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5874   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   -4.4213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1273   -3.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973   -4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -5.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   -3.6805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4105   -2.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0256   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224    1.8806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    1.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088   -3.9768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9504   -3.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -4.7918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7955   -5.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -5.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3354   -5.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1053   -6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336   -7.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -7.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319   -8.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4903   -8.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -8.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186   -9.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3534   -9.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236  -10.6492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086  -10.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0347  -10.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186   -4.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2602   -4.3473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1319   -3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7735   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -4.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585   -5.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6718   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4417   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3840   -5.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -5.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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  9 23  1  0  0  0  0
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  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04547

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H](NC(=O)[C@@H](OCC1=CC=C(C=C1)C1=CSC=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=C(C=C1)C1=CSC=C1)C(=O)N[C@H](C(C)C)C(=O)NC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
InChIKey=AJZAPEZJWWQJHC-WVACUTTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
85.25904051490234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
778.307005976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H50N4O8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(thiophen-3-yl)phenyl]methoxy})hexanediamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.036483451333333

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MASS>
778.977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.138488294258613

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61277479805125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7183452498686327

> <JCHEM_POLAR_SURFACE_AREA>
175.32000000000002

> <JCHEM_REFRACTIVITY>
207.3738000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea409

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea409

$$$$