171548
  -OEChem-02210610252D

 32 33  0     1  0  0  0  0  0999 V2000
    8.3741    2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    3.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3526    2.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851   -0.9281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0687   -1.7328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -2.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5878   -2.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -1.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0840    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    1.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    1.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    0.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    0.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976   -0.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -3.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -2.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -3.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -0.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -0.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452    3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  7  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
171548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwc+AAAABAAAAAAAAAAABAYgEAAAAAAAAAAAAAAAAWHgAAAAAIEATFKAgACIEEwAgCwAKQAAAIAAAAGBAAAAAIgQAAQIAAAACAIBIMAEAUACACFqDImAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
5-[(1R,5S,6S)-3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl]pentanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1/f/h11-13H

> <PUBCHEM_CACTVS_XLOGP>
0.139

> <PUBCHEM_OPENEYE_MF>
C10H16N2O3S

> <PUBCHEM_OPENEYE_MW>
244.312

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
78.43

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
749077

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
056846458

> <PUBCHEM_SUBSTANCE_SYNONYM>
3H-Biotin
56846-45-8

> <PUBCHEM_GENERIC_REGISTRY_NAME>
56846-45-8

> <PUBCHEM_XREF_EXT_ID>
056846458

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=056846458

> <PUBCHEM_CID_ASSOCIATIONS>
171548  1

> <PUBCHEM_BONDANNOTATIONS>
11  28  5
16  31  5
8  7  6

$$$$