40466973
  -OEChem-10051721303D

 60 62  0     1  0  0  0  0  0999 V2000
   -2.8508   -1.1572    2.0091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856    0.3274    1.7083 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.2049    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.2546   -1.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -2.7409    0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    2.7476   -2.7515 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7142    2.9847   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -0.0704    0.9110 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.3853   -0.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.0509    0.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6141   -0.4424   -0.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2802   -0.2385    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.2820    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    0.1563   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    0.0081    1.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3078    0.2756   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -0.3651    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -1.9416   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    2.6644   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -0.5393    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    0.2423    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -1.6945    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    2.8111   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653   -0.3496    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    1.3963    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -1.8704    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -3.6437   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7362   -0.8429    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421    0.2124    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    1.9584    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935    1.3664    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -3.8209   -3.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.8818    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    0.8535    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.7286    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    0.0195   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.8292    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.7198    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    1.2480   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -0.0175   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    0.9464    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -0.6168   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    0.5372   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -1.4552    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -0.1959    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    3.4800   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    2.7773   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -2.3839   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -1.2476   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    1.8679    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172   -2.7075    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -4.2110   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -4.0027   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7793   -0.7236    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -0.2482   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    2.8573    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    1.8043    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -3.2445   -4.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -3.4488   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -4.8739   -3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
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 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 24 29  1  0  0  0  0
 24 49  1  0  0  0  0
 25 30  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 32  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
DB08836

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CS[C@@H](CN(CC(O)=O)C1=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1

> <INCHI_KEY>
FIQOFIRCTOWDOW-BJLQDIEVSA-N

> <FORMULA>
C23H28N2O5S2

> <MOLECULAR_WEIGHT>
476.609

> <EXACT_MASS>
476.143963396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9895587615837524

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28480295353984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,6R)-6-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.0427770619042245

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877209787583359

> <JCHEM_PKA_STRONGEST_BASIC>
5.143176481174198

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000003

> <JCHEM_REFRACTIVITY>
124.09989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$