Mrv0541 08221314202D          

 32 35  0  0  1  0            999 V2000
    3.0538    2.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -0.8642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1285   -1.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6031    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4659   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    0.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4122   -0.3768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6695   -2.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    1.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -1.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -2.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    0.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  1  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 17 26  1  6  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 30  1  6  0  0  0
 17 31  1  1  0  0  0
 20 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020126

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1

> <INCHI_KEY>
FZJYQGFGNHGSFX-PVQKIFDLSA-N

> <FORMULA>
C21H24ClNO5

> <MOLECULAR_WEIGHT>
405.872

> <EXACT_MASS>
405.13430059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52487267739825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-(acetyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-yl acetate hydrochloride

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.5490089333333337

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.09925519553095

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
98.4254

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heroin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Heroin hydrochloride

> <CAS>
1502-95-0

$$$$