Mrv0541 04191212162D          

 47 52  0  0  1  0            999 V2000
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  7  9  1  0  0  0  0
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  8  9  2  0  0  0  0
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  3  4  2  0  0  0  0
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A   38
R
M  END
> <DATABASE_ID>
DB01049

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N5O5.CH4O3S/c1-15(2)28(27(37)34-16(3)26(36)33-10-6-9-23(33)29(34,38)39-28)31-25(35)18-11-20-19-7-5-8-21-24(19)17(13-30-21)12-22(20)32(4)14-18;1-5(2,3)4/h5,7-8,13,15-16,18,20,22-23,30,38H,6,9-12,14H2,1-4H3,(H,31,35);1H3,(H,2,3,4)/t16-,18+,20+,22+,23-,28+,29-;/m0./s1

> <INCHI_KEY>
InChIKey=FQHMMOGHDWAXDI-WUQHHHCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.98826077405715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
631.267584003

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H41N5O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-methyl-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; methanesulfonic acid

> <JCHEM_LOGP>
2.171486253058367

> <JCHEM_MASS>
631.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.677656938299661

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712773195906788

> <JCHEM_PKA_STRONGEST_BASIC>
8.394779904361013

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
143.66099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01049

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ergoloid mesylate

> <SYNONYMS>
co-dergocrine mesilate; co-dergocrine mesylate; co-dergocrine methanesulfonate; codergocrine mesilate; codergocrine mesylate; codergocrine methanesulfonate; Dihydroergotoxine Mesilate; Dihydroergotoxine Mesylate; dihydroergotoxine methanesulfonate; Dihydroergotoxine Methanesulfonate; dihydroergotoxine methanesulfonates; dihydroergotoxine monomethanesulfonate; dihydrogenated ergot alkaloids; Ergoloid Mesylates; ergoloid methanesulfonate; ergoloid methanesulfonates; hydrogenated ergot alkaloids

> <BRANDS>
Alkergot; Gerimal; Hydergine; Hydergine LC

$$$$