Mrv1909 10152121492D          

 47 49  0  0  1  0            999 V2000
   -2.2640    4.1468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -3.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    1.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -0.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9300   -2.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -1.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5450    2.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9300    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.0895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6924    2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1675   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0447    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4050    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7591    2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5175   -3.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 37  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 33  2  0  0  0  0
  6 34  2  0  0  0  0
  7 46  2  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16737

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N9O6S/c1-18(41)36-17-26(43)37-22(13-14-25(32)42)28(45)39-23(16-19-8-3-2-4-9-19)29(46)38-21(11-7-15-35-31(33)34)27(44)30-40-20-10-5-6-12-24(20)47-30/h2-6,8-10,12,21-23H,7,11,13-17H2,1H3,(H2,32,42)(H,36,41)(H,37,43)(H,38,46)(H,39,45)(H4,33,34,35)/t21-,22-,23-/m0/s1

> <INCHI_KEY>
ZEPMYXYJCBQSLH-VABKMULXSA-N

> <FORMULA>
C31H39N9O6S

> <MOLECULAR_WEIGHT>
665.77

> <EXACT_MASS>
665.274401186

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5080515367212948

> <JCHEM_AVERAGE_POLARIZABILITY>
69.64974514694441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl]-2-(2-acetamidoacetamido)pentanediamide

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-1.5071216430926553

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.26206950895048

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.693465949963496

> <JCHEM_PKA_STRONGEST_BASIC>
10.986655736629366

> <JCHEM_POLAR_SURFACE_AREA>
253.85000000000002

> <JCHEM_REFRACTIVITY>
172.0689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl]-2-(2-acetamidoacetamido)pentanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MM3122

> <SYNONYMS>
Ac-GQFR-kbt

$$$$