Mrv1652306031606162D          

 34 39  0  0  1  0            999 V2000
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    4.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0770    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1226    5.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 14  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 24  9  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  1  0  0  0
 24 22  1  0  0  0  0
 25 10  2  0  0  0  0
 25 13  1  0  0  0  0
 26  1  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 23  2  0  0  0  0
 28  2  1  0  0  0  0
 28 18  1  0  0  0  0
 19 29  1  6  0  0  0
 29 23  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 16 31  1  1  0  0  0
 17 32  1  6  0  0  0
 19 33  1  1  0  0  0
 22 34  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042813

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])OC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1

> <INCHI_KEY>
RYBGRHAWFUVMST-MJFIPZRTSA-N

> <FORMULA>
C24H24N2O4

> <MOLECULAR_WEIGHT>
404.466

> <EXACT_MASS>
404.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.39621312161833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.6205787046666673

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.164359577378061

> <JCHEM_POLAR_SURFACE_AREA>
60.890000000000015

> <JCHEM_REFRACTIVITY>
112.26979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
nicocodeine

> <CAS>
3688-66-2

$$$$