1253
  Mrv0541 02231215212D          

 25 28  0  0  1  0            999 V2000
    2.3776    0.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -3.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    1.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.6380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5639   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    0.2270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5507    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -3.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3680    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
 22  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01253

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1

> <INCHI_KEY>
InChIKey=WVVSZNPYNCNODU-XTQGRXLLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53515172912834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
325.179026995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.0706959856666662

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
325.4048

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.936197047508507

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.998553275855407

> <JCHEM_PKA_STRONGEST_BASIC>
7.9273088332375305

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
95.05190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergonovine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01253

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ergonovine

> <SYNONYMS>
Ergometrine

$$$$