17825692
  -OEChem-11090811542D

 10 10  0     0  0  0  0  0  0999 V2000
    2.8660    1.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
17825692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDAABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHAQYAAAAAADFQASAAABiAAigAAAHQAAQAAAAAgAIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4H-1,3,4-thiadiazine

> <PUBCHEM_IUPAC_CAS_NAME>
4H-1,3,4-thiadiazine

> <PUBCHEM_IUPAC_NAME>
4H-1,3,4-thiadiazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4H-1,3,4-thiadiazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4H-1,3,4-thiadiazine

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H4N2S/c1-2-6-3-5-4-1/h1-4H

> <PUBCHEM_CACTVS_XLOGP>
1.7

> <PUBCHEM_EXACT_MASS>
100.009519

> <PUBCHEM_MOLECULAR_FORMULA>
C3H4N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
100.14226

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC=NN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC=NN1

> <PUBCHEM_CACTVS_TPSA>
24.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.009519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
54258192

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DiscoveryGate

> <PUBCHEM_EXT_DATASOURCE_REGID>
17825692

> <PUBCHEM_XREF_EXT_ID>
17825692

> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.discoverygate.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.discoverygate.com/interlink/search?KeyName=EXTREG&KeyValue=17825692&Database=INDEX&Source=PUBCHEM

> <PUBCHEM_CID_ASSOCIATIONS>
17825692  1

$$$$

