446236
  -OEChem-10051720173D

 45 47  0     1  0  0  0  0  0999 V2000
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   -6.1171    2.9055   -1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -0.9005   -1.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215    0.7639    0.5948 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3745    0.0000   -1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656    1.1640   -0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    1.3132    0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.0658    0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    0.3382   -0.3013 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.2824    0.0810    0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8214    0.1365    0.8917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8477   -1.3046    0.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4605   -1.1256    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -1.3611   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -0.9137    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958    1.9111   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.9397   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.4606    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.5107   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.0362    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    0.5051    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -0.3350   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    0.6057    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -0.2344   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    0.2359   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    0.3261    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481    0.3006    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291   -1.9912    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3943   -0.9343   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3146   -2.3902   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -0.7442   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5402    0.1012    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -0.3037   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1673   -1.0867    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.5725    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.2238    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.7956    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.7072   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    0.9763    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -0.5312   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 41  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
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 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
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 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB03549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCCC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)SC[C@]2([H])NC(=O)N[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1

> <INCHI_KEY>
PORZMUYPQKOFQY-YDHLFZDLSA-N

> <FORMULA>
C16H20N4O4S

> <MOLECULAR_WEIGHT>
364.419

> <EXACT_MASS>
364.120525838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0038983608114757e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14192370378254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(4-nitrophenyl)pentanamide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.6937097350000003

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.392900457153159

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865423681966606

> <JCHEM_PKA_STRONGEST_BASIC>
-1.85528672521774

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
94.64869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$