183
  Mrv0541 02231214302D          

 54 56  0  0  1  0            999 V2000
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    3.3499    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4770    3.0703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3994   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9504   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    3.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2843    3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00183

> <DATABASE_NAME>
drugbank

> <SMILES>
CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
InChIKey=ALXRNCVIQSDJAO-KRCBVYEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
80.95967172062929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
767.331246891

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H49N7O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-3-(1H-indol-3-yl)-2-(3-{[(2-methylpropoxy)carbonyl]amino}propanamido)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2399906879999985

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
767.891

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773765030130772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.996262069151544

> <JCHEM_POLAR_SURFACE_AREA>
250.91

> <JCHEM_REFRACTIVITY>
199.9748

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentagastrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00183

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentagastrin

> <BRANDS>
Peptavlon

$$$$