26444
  -OEChem-02210610202D

 15 15  0     0  0  0  0  0  0999 V2000
    2.0000    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.6056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -0.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
26444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAY4AAAABAAAAAAAAAAAAAYAEAAAAAAAAAAAABAAAAHAAAgAAAGASBAAgAEAMAQggAQAAgAAAmABAAIBEAQIIwAAAUAAAAAAAAIAAQAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-1,3,4-thiadiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-1,3,4-thiadiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
5-ethyl-1,3,4-thiadiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-1,3,4-thiadiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-1,3,4-thiadiazol-2-amine

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)/f/h5H2

> <PUBCHEM_CACTVS_XLOGP>
1.309

> <PUBCHEM_OPENEYE_MF>
C4H7N3S

> <PUBCHEM_OPENEYE_MW>
129.185

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NN=C(S1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NN=C(S1)N

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
169177

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
014068532

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3,4-THIADIAZOLE, 2-AMINO-5-ETHYL-
1,3,4-Thiadiazol-2-amine, 5-ethyl-
14068-53-2
2-Amino-5-ethyl-1,3,4-thiadiazole
4-27-00-08073 (Beilstein Handbook Reference)
BRN 0113614
EINECS 237-921-4
NSC 75711

> <PUBCHEM_GENERIC_REGISTRY_NAME>
14068-53-2

> <PUBCHEM_XREF_EXT_ID>
014068532

> <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=014068532

> <PUBCHEM_CID_ASSOCIATIONS>
26444  1

> <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  8  8
4  7  8
4  8  8
6  7  8

$$$$