Mrv1909 03072017202D          

 50 55  0  0  1  0            999 V2000
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    3.5297    2.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8244    3.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    5.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001209

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1

> <INCHI_KEY>
NOJMTMIRQRDZMT-GSPXQYRGSA-N

> <FORMULA>
C33H44BrN5O8S

> <MOLECULAR_WEIGHT>
750.71

> <EXACT_MASS>
749.209398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3389555539244607

> <JCHEM_AVERAGE_POLARIZABILITY>
65.97169252435924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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),2,9,12,14-pentaene-4-carboxamide; methanesulfonic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.8871678083333325

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.518659450567023

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.688519391868914

> <JCHEM_PKA_STRONGEST_BASIC>
6.71393280558073

> <JCHEM_POLAR_SURFACE_AREA>
118.21

> <JCHEM_REFRACTIVITY>
165.5124

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001209

> <NAME>
Bromocriptine mesylate

> <DRUG_DRUGBANK_ID>
DB01200

> <DRUG_NAME>
Bromocriptine

> <CAS_NUMBER>
22260-51-1

> <UNII>
FFP983J3OD

$$$$