Mrv1572004081602492D          

 34 40  0  0  0  0            999 V2000
    2.7717   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.7594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5128    1.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1250   -0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0191   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2948    0.1382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5487   -1.3456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5935    1.9401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -2.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -1.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 18 23  1  6  0  0  0
 24  8  1  0  0  0  0
 24 13  1  1  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  6  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30  3  1  0  0  0  0
 26 30  1  6  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
 18 32  1  1  0  0  0
 19 33  1  6  0  0  0
 22 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01480

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@@]11C[C@]([H])(C(C)(C)O)[C@]2(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1

> <INCHI_KEY>
VSKIOMHXEUHYSI-KNLIIKEYSA-N

> <FORMULA>
C26H33NO4

> <MOLECULAR_WEIGHT>
423.553

> <EXACT_MASS>
423.240958547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.87773849919992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,6S,14R,15R,19R)-3-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11,16-tetraen-11-ol

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.1339450445261208

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.960924819301553

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.353144039421164

> <JCHEM_PKA_STRONGEST_BASIC>
9.536700810440946

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
119.3312

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyprenorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01480

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Cyprenorphine

> <SYNONYMS>
Cyprenorphine

$$$$