1392
  Mrv0541 02231215282D          

 29 33  0  0  1  0            999 V2000
    7.4130   -1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -2.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    1.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    0.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6265    0.7388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2606    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    1.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3255   -0.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3639    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696   -0.8904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7481   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    1.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    0.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 10 19  1  6  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01392

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1

> <INCHI_KEY>
InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.22053888004653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.194342708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.0986582599999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
354.4427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.383745843650257

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.67698210024458

> <JCHEM_PKA_STRONGEST_BASIC>
7.651837319075204

> <JCHEM_POLAR_SURFACE_AREA>
65.56

> <JCHEM_REFRACTIVITY>
99.631

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
yohimbine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01392

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Yohimbine

> <SYNONYMS>
(+)-yohimbine; Johimbin; Yohimbin

> <BRANDS>
Actibine; Aphrodyne; Baron-X; Dayto himbin; Thybine; Yocon; Yohimar; Yohimex; Yoman; Yovital

$$$$