Mrv1909 11171900382D          

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M  END
> <DATABASE_ID>
DB00256

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

> <INCHI_KEY>
AHEVKYYGXVEWNO-UEPZRUIBSA-N

> <FORMULA>
C29H38N4O10

> <MOLECULAR_WEIGHT>
602.6328

> <EXACT_MASS>
602.258793456

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.48271132033949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]formamido}methyl)amino]-2-aminohexanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-7.065616824824305

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.4141432966477483

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5140057550136685

> <JCHEM_PKA_STRONGEST_BASIC>
9.77069618892244

> <JCHEM_POLAR_SURFACE_AREA>
242.98

> <JCHEM_REFRACTIVITY>
154.50959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00256

> <SECONDARY_ACCESSION_NUMBERS>
APRD00565; EXPT01049

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lymecycline

> <SYNONYMS>
(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide; Limeciclina; Lymecycline; Lymecyclinum; N-Lysinomethyltetracycline; N2-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline; N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine; Tetracycline-L-methylene lysine; Tetracycline-L-methylenelysine

> <INTERNATIONAL_BRANDS>
Eficiclina; Tetralisal; Tetralysal

$$$$