Mrv1652312081619462D          

 33 35  0  0  1  0            999 V2000
    3.1772   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7483   -0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -1.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.3666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0338   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -0.4584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1096   -0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001025

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1

> <INCHI_KEY>
NOFOWWRHEPHDCY-DAUURJMHSA-N

> <FORMULA>
C24H29N3O6

> <MOLECULAR_WEIGHT>
455.511

> <EXACT_MASS>
455.205635666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42815520904857

> <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-hydroxybutan-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

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5932183806666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.94889202988126

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.997192550970546

> <JCHEM_PKA_STRONGEST_BASIC>
7.927308778613017

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
99.57590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxybutan-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; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001025

> <NAME>
Methylergometrine maleate

> <DRUG_DRUGBANK_ID>
DB00353

> <DRUG_NAME>
Methylergometrine

> <CAS_NUMBER>
57432-61-8

> <UNII>
IR84JPZ1RK

$$$$