Mrv1652306031606162D          

 41 47  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
    5.4472    5.4977    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
    5.1309    4.7358    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
    6.2652    5.6047    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
    6.4506    4.1879    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
    5.6325    4.0809    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
    5.3162    3.3189    0.0000 C   0  0  0  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
    6.7669    4.9498    0.0000 N   0  0  0  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
    5.8179    2.6640    0.0000 O   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  2  2  0  0  0  0
  5  3  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18  4  1  0  0  0  0
 18 15  2  0  0  0  0
 19  5  1  0  0  0  0
 19 16  2  0  0  0  0
 20  7  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 17  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  1  0  0  0
 29 26  1  0  0  0  0
 30 11  2  0  0  0  0
 30 15  1  0  0  0  0
 31 12  2  0  0  0  0
 31 16  1  0  0  0  0
 32  1  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
 35 22  1  0  0  0  0
 35 27  1  0  0  0  0
 23 36  1  6  0  0  0
 36 28  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 20 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  1  0  0  0
 26 41  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13454

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC(=O)C4=CN=CC=C4)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/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1

> <INCHI_KEY>
HNDXBGYRMHRUFN-CIVUWBIHSA-N

> <FORMULA>
C29H25N3O5

> <MOLECULAR_WEIGHT>
495.535

> <EXACT_MASS>
495.179420917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.114795360901056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.2220129559999995

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.096040782262511

> <JCHEM_POLAR_SURFACE_AREA>
90.85000000000001

> <JCHEM_REFRACTIVITY>
135.4526

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicomorphine

> <SYNONYMS>
Nicomorphine

$$$$