1452
  Mrv0541 02231215302D          

 30 34  0  0  1  0            999 V2000
    2.6869    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    3.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6664   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3808   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2374   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4285    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6664   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
 16  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  1  0  0  0
  9 13  1  0  0  0  0
  9 29  1  6  0  0  0
 10 16  1  0  0  0  0
 10 30  1  1  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4562

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/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/t14-,15+,17-,20-,21-/m0/s1

> <INCHI_KEY>
GVGLGOZIDCSQPN-PVHGPHFFSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.411

> <EXACT_MASS>
369.157622851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89614763232642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
98.42540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4562

> <NAME>
Heroin

> <CAS>
561-27-3

> <SYNONYMS>
(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester); 3,6-Diacetylmorphine; 7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate; diacetylmorphine; diamorphine; morphine diacetate; O,O'-diacetylmorphine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Analgesic, Opioid; Narcotic; Synthetic Compound

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