5702160
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 35 35  0     0  0  0  0  0  0999 V2000
    0.1166    1.9913   -0.4125 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -4.1261   -0.9621 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    6.4559   -0.7917 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -4.6653    0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -4.4415   -2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -2.4790   -0.8113 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    4.5820    0.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -2.6366   -0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    6.6747    1.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -4.5318   -1.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    6.2762    2.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    7.7950    3.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.3949   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.1870   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    2.4887   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -1.8939   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    3.9868   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    4.7911   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173    5.8852    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    6.9120    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.1399    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    0.0195   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.0681   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -0.2275    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    2.0166    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.1760   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    4.4761   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -3.6014   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -2.1977   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -5.4616   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -3.8396   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    5.5953    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741    6.5071    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    8.2449    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    7.9699    3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5702160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQQQAAACAiFVgChkRJIEAikAQZiZDAA8KlBCjgAABQwIACAAAAgAQAAAAAAEAIgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N'-sulfamoyl-propanamidine

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-(diaminomethylideneamino)-4-thiazolyl]methylthio]-N'-sulfamoylpropanimidamide

> <PUBCHEM_IUPAC_NAME>
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[2-[bis(azanyl)methylideneamino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoyl-propanimidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-guanidinothiazol-4-yl)methylthio]-N'-sulfamoyl-propionamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
XUFQPHANEAPEMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
337.044936

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15N7O2S3

> <PUBCHEM_MOLECULAR_WEIGHT>
337.4454

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N

> <PUBCHEM_CACTVS_TPSA>
238

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.044936

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
3  18  8
3  19  8
7  17  8
7  19  8

$$$$