Mrv1909 08212003542D          

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M  END
> <DATABASE_ID>
DBSALT003007

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C58H66N10O9.C2H4O2/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;1-2(3)4/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);1H3,(H,3,4)/t43-,46+,47+,48-,49+,50+,51+;/m1./s1

> <INCHI_KEY>
WFKFNBBHVLMWQH-QKXVGOHISA-N

> <FORMULA>
C60H70N10O11

> <MOLECULAR_WEIGHT>
1107.279

> <EXACT_MASS>
1106.522553114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.989455508489031

> <JCHEM_AVERAGE_POLARIZABILITY>
111.29173415798135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16-hexaoxo-3-phenyl-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate; acetic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.6701332927140173

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.759700678530251

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.083835903713277

> <JCHEM_PKA_STRONGEST_BASIC>
10.411714769123924

> <JCHEM_POLAR_SURFACE_AREA>
281.2

> <JCHEM_REFRACTIVITY>
286.6616

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003007

> <NAME>
Pasireotide acetate

> <DRUG_DRUGBANK_ID>
DB06663

> <DRUG_NAME>
Pasireotide

> <CAS_NUMBER>
396091-76-2

> <UNII>
662X0VFR9L

$$$$