Mrv1652312081619462D          

 33 35  0  0  1  0            999 V2000
    3.1486    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.3429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0052   -1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -1.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -1.1679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1382   -1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -0.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -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  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  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>
DBSALT001034

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O.C4H4O4/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14;5-3(6)1-2-4(7)8/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,18+;/m0./s1

> <INCHI_KEY>
CVQFAMQDTWVJSV-BAXNFHPCSA-N

> <FORMULA>
C24H30N4O5

> <MOLECULAR_WEIGHT>
454.527

> <EXACT_MASS>
454.221620082

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80962054981116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.1692287139999995

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.023161278725247

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.356023075539433

> <JCHEM_PKA_STRONGEST_BASIC>
6.875951361180381

> <JCHEM_POLAR_SURFACE_AREA>
51.370000000000005

> <JCHEM_REFRACTIVITY>
101.81210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001034

> <NAME>
Lysuride maleate

> <DRUG_DRUGBANK_ID>
DB00589

> <DRUG_NAME>
Lisuride

> <CAS_NUMBER>
19875-60-6

> <UNII>
UV1635N8XW

$$$$