5311447
  -OEChem-10051719343D

 61 63  0     1  0  0  0  0  0999 V2000
    5.4164    0.8905   -0.4327 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -1.4103    1.4096 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.7989   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    3.8636    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    3.1878   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -3.1989    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -3.1950   -1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    0.7475   -0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -0.4460   -1.6458 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    0.0344    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    0.9853    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    1.6854    0.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9598   -0.3764   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    0.8396   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516   -0.1043    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -1.5188    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    2.9698    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -0.3283   -1.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4573   -1.1168   -0.4343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9553   -0.0855   -3.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.8056   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.6817    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.6117   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    0.9541    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    1.1929   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    0.9667    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -4.6147    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9284    1.4447   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921    1.2183    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377    1.4573    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -5.1063    1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    0.4079    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    1.6684    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8990    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.2402    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.6105   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -0.0772   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055    0.3295    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -2.1246    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -2.0113   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.2607   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.9359   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -0.8045    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.8145   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.0605   -3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.9308   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -1.3566    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -1.2115   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    4.7104    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.0808    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    1.2558   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    1.1835   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886    0.7800    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -4.8439   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -5.1047    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5871    1.6302   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891    1.2276    2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4929    1.6528    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -6.1876    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -4.8674    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -4.6112    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 49  1  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  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 17  1  0  0  0  0
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 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
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 22 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
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 27 31  1  0  0  0  0
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 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1

> <INCHI_KEY>
HRWCVUIFMSZDJS-SZMVWBNQSA-N

> <FORMULA>
C22H30N2O5S2

> <MOLECULAR_WEIGHT>
466.614

> <EXACT_MASS>
466.15961346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9844019399385568

> <JCHEM_AVERAGE_POLARIZABILITY>
48.74005483504798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S)-7-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6036345915656902

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6249575075648406

> <JCHEM_PKA_STRONGEST_BASIC>
5.199901730998294

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
121.93960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$