Mrv1652301121721402D          

 23 24  0  0  1  0            999 V2000
   -2.5169   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -0.9894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4284   -1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    1.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    1.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  3 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002019

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CN[C@H]1CN2C(=O)NC3=CC=CC(C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O.C4H4O4/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9;5-3(6)1-2-4(7)8/h2-4,8,12H,5-6H2,1H3,(H,13,15);1-2H,(H,5,6)(H,7,8)/b;2-1-/t8-;/m1./s1

> <INCHI_KEY>
VOJRMYBBPKNLLI-ORHWHDKWSA-N

> <FORMULA>
C15H17N3O5

> <MOLECULAR_WEIGHT>
319.317

> <EXACT_MASS>
319.116820659

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
21.78074165832772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one; (2Z)-but-2-enedioic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9256609083333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.884820937313524

> <JCHEM_PKA_STRONGEST_BASIC>
9.11412431848287

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
58.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002019

> <NAME>
Sumanirole Maleate

> <DRUG_DRUGBANK_ID>
DB06477

> <DRUG_NAME>
Sumanirole

> <CAS_NUMBER>
179386-44-8

> <UNII>
2OI87T3R1B

$$$$