Mrv1652312081619112D          

 34 36  0  0  1  0            999 V2000
    4.5096    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    0.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0806    1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    1.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    1.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9372   -0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.8850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2062   -1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3399    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3399   -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  6  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
 16 25  1  0  0  0  0
 11 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000895

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CN(C)C4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15+,19-;/m1./s1

> <INCHI_KEY>
LWYXFDXUMVEZKS-ZVFOLQIPSA-N

> <FORMULA>
C25H31N3O6

> <MOLECULAR_WEIGHT>
469.538

> <EXACT_MASS>
469.22128573

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
40.855081810906995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; (4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.816894446333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.999869651456585

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.00651187764884

> <JCHEM_PKA_STRONGEST_BASIC>
7.854388664235875

> <JCHEM_POLAR_SURFACE_AREA>
57.5

> <JCHEM_REFRACTIVITY>
104.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6,11-dimethyl-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>
DBSALT000895

> <NAME>
Methysergide maleate

> <DRUG_DRUGBANK_ID>
DB00247

> <DRUG_NAME>
Methysergide

> <CAS_NUMBER>
129-49-7

> <UNII>
2U7H1466GH

$$$$