Mrv0541 02231215292D          

 24 29  0  0  1  0            999 V2000
   11.7974   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7974  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2263  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2263   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0110  -10.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4959  -10.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0110   -9.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3163  -10.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6519   -9.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1670   -8.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3465   -8.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0700  -10.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4056   -9.6843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1949   -9.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4412   -9.2138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0198   -9.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -7.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1794   -8.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0522   -7.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0110  -11.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4374   -7.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4429  -10.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  1  0  0  0
 12 19  1  1  0  0  0
 15 19  1  6  0  0  0
 17 20  1  6  0  0  0
  9 21  1  1  0  0  0
 21 19  1  0  0  0  0
  7 22  1  0  0  0  0
 21 23  1  6  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01426

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=CJDRUOGAGYHKKD-HEFSZTOGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.754044551980826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.199428086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8508077869999995

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
326.4326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.329058596520166

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28015557494178

> <JCHEM_PKA_STRONGEST_BASIC>
7.1953337407340285

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
92.5658

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ajmaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01426

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ajmaline

$$$$