Mrv0541 02231217302D          

 41 41  0  0  1  0            999 V2000
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   -4.5096    5.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5261    7.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    8.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    7.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3787    8.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    8.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4118    9.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   10.3514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5757   11.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   10.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0634   11.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   11.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   11.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   12.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   13.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   13.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   12.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    9.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    9.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    8.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    8.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2108    8.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    7.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    6.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2273    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4078    6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    5.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1652    7.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    8.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    7.5124    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
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  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
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  9 36  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04191

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19+,21-,22-,24-,25-/m0/s1

> <INCHI_KEY>
InChIKey=IUDCAKKZLXFOQA-FDCFHUKCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
61.49409154779785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
577.347548883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H47N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(2S)-2-[(4S,5S)-5-[(2R)-2-[(2S)-2-aminopropanamido]propanamido]-4-hydroxy-6-phenylhexanamido]-3-methylbutanamido]-3-methylbutanoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.5955733439999997

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
577.7128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.660506199331458

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.05320267333164

> <JCHEM_PKA_STRONGEST_BASIC>
8.087668708452298

> <JCHEM_POLAR_SURFACE_AREA>
188.95000000000002

> <JCHEM_REFRACTIVITY>
152.40800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-[(2S)-2-[(4S,5S)-5-[(2R)-2-[(2S)-2-aminopropanamido]propanamido]-4-hydroxy-6-phenylhexanamido]-3-methylbutanamido]-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Skf 107457

$$$$