34870
  -OEChem-09041812583D

 52 54  0     0  0  0  0  0  0999 V2000
    9.1751    0.7635   -0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -0.4666    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    0.8649    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    0.2969    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    1.0977    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.2032    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -0.1165   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.8717   -1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.9287   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -1.7589   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    0.2513    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.8693   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.2493    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    2.1281    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -2.0678    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.8128   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    1.7720   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -3.1542   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941    0.2448    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    2.9526    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -3.4521    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    2.7719    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -3.9954    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    0.7968   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    0.2858   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    0.4332    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.3826   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.8420   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.4852   -2.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -0.1894   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    1.8698    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.8241    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    0.3910    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.9523   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.7186   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.8364    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.4126    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    2.2989    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.6671    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.6368   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    1.9019   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100    1.6465   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -3.5959   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    0.4600    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -0.8484    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    3.7309    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -4.1039    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    3.4042   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -5.0727    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    0.5003   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8904   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232    0.4334   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 52  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04836

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)

> <INCHI_KEY>
ONNOFKFOZAJDHT-UHFFFAOYSA-N

> <FORMULA>
C22H27NO2

> <MOLECULAR_WEIGHT>
337.463

> <EXACT_MASS>
337.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70182722900067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.7434705815414273

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.413066575668882

> <JCHEM_PKA_STRONGEST_BASIC>
9.173827850307378

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
101.21100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylamino}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$