32040
  -OEChem-05191314192D

 26 26  0     0  0  0  0  0  0999 V2000
    4.2320    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -2.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -0.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
141

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAFgAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAAAgAAAAGAAACAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 3-(aziridin-1-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-aziridinyl)propanoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 3-(aziridin-1-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 3-(aziridin-1-yl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyleniminopropionic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO2/c1-7(2)11-8(10)3-4-9-5-6-9/h7H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HBFJDSDDZWBGGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
157.110279

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
157.2102

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)CCN1CC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)CCN1CC1

> <PUBCHEM_CACTVS_TPSA>
29.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.110279

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_COORDINATE_TYPE>
1
5
255

$$$$