[NO NAME]
  Mrv0541 04221221592D          
Created with ChemWriter - http://chemwriter.com
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M  END
> <DATABASE_ID>
DB00104

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
InChIKey=DEQANNDTNATYII-RRCPSWKPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
105.27526217411165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
1018.440479762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H66N10O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-1.4112649113972529

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
1019.239

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.802606911063746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.401008168102587

> <JCHEM_PKA_STRONGEST_BASIC>
10.173664169156496

> <JCHEM_POLAR_SURFACE_AREA>
332.22

> <JCHEM_REFRACTIVITY>
269.76959999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00104

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Octreotide

> <SYNONYMS>
Octreotida; Octreotidum; Octrotide

> <BRANDS>
Sandostatin; Sandostatin LAR

> <SALTS>
Octreotide acetate

$$$$