Mrv0541 05061306062D          

 42 51  0  0  0  0            999 V2000
    8.4844    5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3265    2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630    3.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147    3.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378    3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    2.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    4.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361    0.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    3.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428    0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 31 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32 18  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33  1  1  0  0  0  0
 33  7  1  0  0  0  0
 33 19  1  0  0  0  0
 34  2  1  0  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 39 29  1  0  0  0  0
 40 28  1  0  0  0  0
 40 30  1  0  0  0  0
 32 41  1  0  0  0  0
  8 41  1  0  0  0  0
 31 42  1  0  0  0  0
  7 42  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026638

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCC23C4OC5=C2C(CC1C3C=CC4O)=CC(=C5O)C1=C(O)C2=C3C(CC4C5C=CC(O)C(O2)C35CCN4C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3

> <INCHI_KEY>
FOJYFDFNGPRXDR-UHFFFAOYSA-N

> <FORMULA>
C34H36N2O6

> <MOLECULAR_WEIGHT>
568.6594

> <EXACT_MASS>
568.257336894

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
63.186632460904754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{10,14-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-9-yl}-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraene-10,14-diol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.0393970608560452

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.406052887498074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.328562649476154

> <JCHEM_PKA_STRONGEST_BASIC>
9.8108041323959

> <JCHEM_POLAR_SURFACE_AREA>
105.86000000000001

> <JCHEM_REFRACTIVITY>
159.32299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudomorphine

> <JCHEM_VEBER_RULE>
0

> <NAME>
y-Morphine

> <CAS>
125-24-6

> <SYNONYMS>
7.7.8.8-Tetradehydro-4.5alpha:4.5alpha-diepoxy-17.17-dimethyl-2.2-bimorphimanyl-3.3.6alpha,6alpha-tetrol

$$$$