Mrv1909 06132017072D          

 36 41  0  0  0  0            999 V2000
   -1.0493   -2.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -2.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -2.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -0.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6281   -0.9635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6067   -1.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2140   -1.6703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0136   -0.9635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6067   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    0.4639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3783   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.9635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0493    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    3.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -3.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 21  1  0  0  0  0
  8  2  1  6  0  0  0
  2 30  1  0  0  0  0
 18  3  1  1  0  0  0
  4 27  1  0  0  0  0
 12  5  1  1  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  6  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  1  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00175

> <DATABASE_NAME>
drugbank

> <SMILES>
CO.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO4.CH4O/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;1-2/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;2H,1H3/t20-,21-,24-,26+,27-,28+,29-;/m1./s1

> <INCHI_KEY>
CWQOOBMAWVNZSC-RZIPZOSSSA-N

> <FORMULA>
C30H45NO5

> <MOLECULAR_WEIGHT>
499.682

> <EXACT_MASS>
499.329773555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9970019099331584

> <JCHEM_AVERAGE_POLARIZABILITY>
53.03006633487111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol; methanol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.5498807580676766

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298024374194794

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.415402339767466

> <JCHEM_PKA_STRONGEST_BASIC>
9.631016280066325

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
131.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00175

> <NAME>
Hydroxybuprenorphine

$$$$