Mrv1909 02112120552D          

 33 35  0  0  0  0            999 V2000
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    3.4776    0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7612   -2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4743   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6301   -0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7403    2.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8233    2.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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  2  3  2  0  0  0  0
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 30 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001151

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1

> <INCHI_KEY>
YREISLCRUMOYAY-IIPCNOPRSA-N

> <FORMULA>
C23H27N3O6

> <MOLECULAR_WEIGHT>
441.484

> <EXACT_MASS>
441.189985601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8942783600137939

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30448509180923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; (4R,7R)-N-[(2S)-1-hydroxypropan-2-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

> <JCHEM_LOGP>
1.0706959856666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.936197047508506

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.998553275855405

> <JCHEM_PKA_STRONGEST_BASIC>
7.9273088332375305

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
95.05189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001151

> <NAME>
Ergonovine maleate

> <DRUG_DRUGBANK_ID>
DB01253

> <DRUG_NAME>
Ergometrine

> <CAS_NUMBER>
129-51-1

> <UNII>
YMH3D0ZJWV

$$$$