Mrv1572004221604382D          

 23 27  0  0  1  0            999 V2000
   -0.7420    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    1.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4527    0.9603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3710    2.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 13  6  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  1  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  2  0  0  0  0
 18 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13793

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12N3CCC[C@@]1(CC)CC(=O)N1C4=CC=CC=C4C(CC3)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1

> <INCHI_KEY>
WYJAPUKIYAZSEM-MOPGFXCFSA-N

> <FORMULA>
C19H22N2O

> <MOLECULAR_WEIGHT>
294.398

> <EXACT_MASS>
294.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66997704371887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.738451472666667

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.247365676457772

> <JCHEM_PKA_STRONGEST_BASIC>
6.298489287121361

> <JCHEM_POLAR_SURFACE_AREA>
25.240000000000002

> <JCHEM_REFRACTIVITY>
87.0502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinburnine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vinburnine

> <SYNONYMS>
Vinburnina

$$$$