2578
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 21 20  0     0  0  0  0  0  0999 V2000
    0.4491   -2.5753   -1.0117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    1.1801   -0.1081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    3.0234    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    3.2419   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.2813    0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    1.0132   -0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    2.0468    0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -0.1695    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    1.5901   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.8167    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -0.7897   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178    0.4701   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.3874    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -0.5894    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    2.1326    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    2.2749   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.0530   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -0.3699   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.5719   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.2147    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713   -0.0724   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgIcAAAAAAPBAEQBAALAAAAJAAAAEAAAAAAAAAAWAIAIAACAAAAAAABAAAAYFgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-bis(2-chloroethyl)-1-nitroso-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-bis(2-chloroethyl)-1-nitrosourea

> <PUBCHEM_IUPAC_NAME>
1,3-bis(2-chloroethyl)-1-nitrosourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(2-chloroethyl)-1-nitroso-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-bis(2-chloroethyl)-1-nitroso-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

> <PUBCHEM_IUPAC_INCHIKEY>
DLGOEMSEDOSKAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
213.007182

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.04986

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCl)NC(=O)N(CCCl)N=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCl)NC(=O)N(CCCl)N=O

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.007182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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_COORDINATE_TYPE>
1
5
255

$$$$