1200
  Mrv0541 02231215192D          

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    1.6973    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3017

> <DATABASE_NAME>
t3db

> <SMILES>
[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/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/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

> <INCHI_KEY>
OZVBMTJYIDMWIL-AYFBDAFISA-N

> <FORMULA>
C32H40BrN5O5

> <MOLECULAR_WEIGHT>
654.595

> <EXACT_MASS>
653.221282062

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43538723439508

> <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[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.8871678083333325

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.12967619452806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677615603064185

> <JCHEM_PKA_STRONGEST_BASIC>
6.713916261746808

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
165.51239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromocriptine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3017

> <NAME>
Bromocriptine

> <CAS>
25614-03-3

> <SYNONYMS>
(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman; (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione; (5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman; 2-Bromo-alpha-ergocryptine; 2-Bromo-alpha-ergokryptin; 2-Bromo-alpha-ergokryptine; 2-bromo-α-ergocryptine; 2-bromo-α-ergokryptin; 2-bromo-α-ergokryptine; Apo-Bromocriptine; Bagren; Bromergocryptine; Bromocriptin; Bromocriptina; Bromocriptine Methanesulfonate; Bromocriptinum; Bromocryptine; Bromoergocriptine; Bromoergocryptine; CYCLOSET; Ergoset; Parlodel; Parlodel Snaptabs; Pravidel

> <TYPES>
Organic Compound; Amine; Organobromide; Ether; Amide; Bromide Compound; Drug; Antiparkinson Agent; Antidyskinetic; Hormone Antagonist; Dopamine Agonist; Metabolite; Synthetic Compound

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