Mrv1909 11171900302D          

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M  END
> <DATABASE_ID>
DB00212

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
UXIGZRQVLGFTOU-VQXQMPIVSA-N

> <FORMULA>
C33H50N4O6S

> <MOLECULAR_WEIGHT>
630.838

> <EXACT_MASS>
630.345106042

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.38235659234577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-benzyl-3-(2-methylpropane-2-sulfonyl)propanamido]-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3680428553333313

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.924078501455417

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.323535355459665

> <JCHEM_PKA_STRONGEST_BASIC>
6.7430184122981975

> <JCHEM_POLAR_SURFACE_AREA>
161.48000000000002

> <JCHEM_REFRACTIVITY>
169.59929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00212

> <SECONDARY_ACCESSION_NUMBERS>
APRD00163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Remikiren

> <SYNONYMS>
Remikiren

$$$$