5311070
  -OEChem-10051722543D

 37 40  0     1  0  0  0  0  0999 V2000
    2.9064    2.8158    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.8996    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.4150    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -1.9693    0.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5357   -0.6226   -0.5167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1541   -3.0145   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.1696   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    0.3410   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.6246   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -1.1464   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.4462    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -0.0568    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.1547    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    1.5790   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -0.7676   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.8319    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.5151    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    0.5583    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    2.4514   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    2.0857    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.8760    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.8293   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -3.1183   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -4.0064   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -3.0051   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.1361    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -3.3269    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.4235    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -1.7875    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    1.9397    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    1.8784   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -1.5269   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521    0.5380    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    3.4131   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    2.7634    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    2.8882    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    0.1038    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 36  1  0  0  0  0
  2 18  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12890

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BGOQGUHWXBGXJW-YOEHRIQHSA-N/SDF?record_type=3d

> <SMILES>
OC1=C(O)C=C2[C@H]3[C@H](CCC2=C1)NCC1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1

> <INCHI_KEY>
BGOQGUHWXBGXJW-YOEHRIQHSA-N

> <FORMULA>
C17H17NO2

> <MOLECULAR_WEIGHT>
267.328

> <EXACT_MASS>
267.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.372172159124624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S)-9-azatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-2,4,6,13,15,17-hexaene-15,16-diol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.4654859206717323

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.934954601181566

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.740032379075068

> <JCHEM_PKA_STRONGEST_BASIC>
9.008805832235673

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
78.7248

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-9-azatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-2,4,6,13,15,17-hexaene-15,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$