3609
  -OEChem-10051721593D

 62 63  0     1  0  0  0  0  0999 V2000
    6.9580   -1.7951   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484    1.7264   -1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820    2.0640   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2715   -2.0936   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    0.9758    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5402   -0.9165    1.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -0.9127   -0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    0.9021   -0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.3268   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.3793   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -0.6397   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.6302   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.0681   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.0743   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -0.2543   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    0.2429   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.2859   -0.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7148    1.2726   -0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0044   -0.6795    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0036    0.6855    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    0.4255   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5550   -0.4464   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335   -1.2255    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6403    1.2761    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    0.9848   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7430   -0.9879   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8198   -0.6664    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    0.7347    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769    0.4388    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3798   -0.3973    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    0.9676   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.9874    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.0541   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -0.9966    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -1.2676   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -1.3136    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.3213    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    1.2308   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.6921    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    0.7266   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -0.7678   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.6619    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -1.5293    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    1.5524    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    0.3896   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    0.3786    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -0.4372   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -0.3524    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -2.1374    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    2.1503    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    0.8503   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0660   -0.9062   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2118   -2.0860    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    2.1580    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -2.1564   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    2.0754   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995   -1.1017    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3141    1.2049    2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    2.3040   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6964   -2.3636   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246    0.4688    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8350   -0.3780    2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 55  1  0  0  0  0
  2 18  1  0  0  0  0
  2 56  1  0  0  0  0
  3 25  1  0  0  0  0
  3 59  1  0  0  0  0
  4 26  1  0  0  0  0
  4 60  1  0  0  0  0
  5 29  1  0  0  0  0
  5 61  1  0  0  0  0
  6 30  1  0  0  0  0
  6 62  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 43  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  2  0  0  0  0
 23 53  1  0  0  0  0
 24 28  2  0  0  0  0
 24 54  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08957

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2

> <INCHI_KEY>
OXLZNBCNGJWPRV-UHFFFAOYSA-N

> <FORMULA>
C22H32N2O6

> <MOLECULAR_WEIGHT>
420.4993

> <EXACT_MASS>
420.226036766

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9665975549736072

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95956498304318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(6-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}hexyl)amino]-1-hydroxyethyl}benzene-1,2-diol

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.21793020466054183

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.188558389974705

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.685962897108913

> <JCHEM_PKA_STRONGEST_BASIC>
10.177128940899111

> <JCHEM_POLAR_SURFACE_AREA>
145.44

> <JCHEM_REFRACTIVITY>
115.20359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$