Mrv1652312081619462D          

 27 30  0  0  1  0            999 V2000
   -1.7633   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.6401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5797   -0.4864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8518    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2307   -0.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4202   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9288    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    1.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -1.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
  6 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001153

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCC4=C(NC5=CC=CC=C45)[C@@H]3C[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O3.ClH/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;1H/t12-,15-,17-,18-,19+;/m0./s1

> <INCHI_KEY>
PIPZGJSEDRMUAW-VJDCAHTMSA-N

> <FORMULA>
C21H27ClN2O3

> <MOLECULAR_WEIGHT>
390.91

> <EXACT_MASS>
390.1710204

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96824448987027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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 hydrochloride

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.0986582599999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.383745843388258

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.676982087170042

> <JCHEM_PKA_STRONGEST_BASIC>
7.481317332411742

> <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>
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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001153

> <NAME>
Yohimbine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01392

> <DRUG_NAME>
Yohimbine

> <CAS_NUMBER>
65-19-0

> <UNII>
NB2E1YP49F

$$$$