Mrv1909 01172004022D          

 57 59  0  0  0  0            999 V2000
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   -2.4684    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    1.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0550    1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -3.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.9635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1828   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8974   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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  7 18  1  0  0  0  0
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 20 22  1  0  0  0  0
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 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 35  2  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 43 52  2  0  0  0  0
 44 53  1  1  0  0  0
  3 54  1  0  0  0  0
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 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12711

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=C(C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCC2=CC=CC=C2)C2=C(N1)C(=CC(=C2)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1

> <INCHI_KEY>
ZVOYWSKEBVVLGW-ZDCRTTOTSA-N

> <FORMULA>
C43H69N11O3

> <MOLECULAR_WEIGHT>
788.099

> <EXACT_MASS>
787.558485126

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8731260915836794

> <JCHEM_AVERAGE_POLARIZABILITY>
92.17904572731052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(2,5,7-tri-tert-butyl-1H-indol-3-yl)propanamido]-5-carbamimidamido-N-(2-phenylethyl)pentanamide

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.6720177061037367

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.210408699204653

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.67884151355383

> <JCHEM_PKA_STRONGEST_BASIC>
12.170302171740852

> <JCHEM_POLAR_SURFACE_AREA>
252.91000000000003

> <JCHEM_REFRACTIVITY>
249.6109

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12711

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LTX-109

> <INTERNATIONAL_BRANDS>
Lytixar

$$$$