Mrv1909 01052320392D          

 48 50  0  0  1  0            999 V2000
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    0.7013   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4313   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2692   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8093   -3.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -3.7945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0793   -4.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6219   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255   -3.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -2.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  ISO  2   1   2   9   2
M  END
> <DATABASE_ID>
DB17410

> <DATABASE_NAME>
drugbank

> <SMILES>
[2H]C[C@H]1CCC[C@@H](C[2H])N1C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CC1=CN(C(=O)OC)C2=C1C=CC=C2)C(=O)N[C@H](CCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1/i2D,3D

> <INCHI_KEY>
LPAHKJMGDSJDRG-ZEYDBOQPSA-N

> <FORMULA>
C34H51N5O7

> <MOLECULAR_WEIGHT>
643.822

> <EXACT_MASS>
643.391402494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993868501613806

> <JCHEM_AVERAGE_POLARIZABILITY>
68.87368479420584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(2S)-2-{[(2R,6S)-2,6-di(2H1)methylpiperidine-1-carbonyl]amino}-4,4-dimethylpentanamido]-3-[1-(methoxycarbonyl)-1H-indol-3-yl]propanamido]hexanoic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.624425679666665

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.496411644933898

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.790327192114435

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8678091222367005

> <JCHEM_POLAR_SURFACE_AREA>
159.07

> <JCHEM_REFRACTIVITY>
172.45970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17410

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vodudeutentan

> <SYNONYMS>
BQ-788 free acid, di(methyl-d)-; D-norleucine, n-((cis-2,6-di(methyl-d)-1-piperidinyl)carbonyl)-4-methyl-l-leucyl-1-(methoxycarbonyl)-d-tryptophyl-; Vodudeutentan

> <SALTS>
Vodudeutentan sodium

$$$$