102121419
  -OEChem-11211814213D

 45 48  0     1  0  0  0  0  0999 V2000
    5.3570    1.1356    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    2.5539   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -2.9441    0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    2.6819   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -2.6400    0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861   -0.0636   -1.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    0.1675   -0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9253   -1.1709    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    1.0843    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -1.8967    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    0.8450    0.0657 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5357    0.4020    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.9965    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.1951   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -1.5798    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -0.0444   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    0.6057    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.7819    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.4621   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.4199    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    0.8257   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.5652    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    1.6253   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.1566    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405    1.0317   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602   -0.3562   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -0.9976    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -1.8619    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.9480   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    1.4836    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -2.7051    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -2.3635   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.7982   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.8217   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.4276   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027   -0.3973   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038    0.5228   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -0.8993    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    1.5617    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    3.0004    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -3.2427   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    2.7096   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -2.2364    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7315    1.6526   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444   -0.8157    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
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 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02165

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)[C@@]1(N)CCC2=C(O)C3=C(C(O)=C2C1)C(=O)C1=C(C=CC=C1)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-9(22)20(21)7-6-12-13(8-20)19(26)15-14(18(12)25)16(23)10-4-2-3-5-11(10)17(15)24/h2-5,9,22,25-26H,6-8,21H2,1H3/t9?,20-/m1/s1

> <INCHI_KEY>
RCOXTXBXHHYYEZ-HNULZVSHSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.374

> <EXACT_MASS>
353.126322716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.92104691499537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R)-8-amino-6,11-dihydroxy-8-(1-hydroxyethyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
2.5990581637305934

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.572050087656658

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201734553473553

> <JCHEM_PKA_STRONGEST_BASIC>
8.526288886108679

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000001

> <JCHEM_REFRACTIVITY>
96.52269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-8-amino-6,11-dihydroxy-8-(1-hydroxyethyl)-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$