167917700
  -OEChem-06142410252D

 52 54  0     0  0  0  0  0  0999 V2000
    2.8660   -6.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    6.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    6.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  3  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167917700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgIYAAAACArBkCQxwIPAAADKGCVSUAiCAAAhBwAIiIGIZogIYDLBk7GUIAhglgDIyAcciACAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-[4-(4-chlorophenyl)-1-piperazinyl]-2-oxoethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-(4-chlorophenyl)piperazino]-2-keto-ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24ClN5O2/c1-2-3-9-20(23-24-20)10-8-18(27)22-15-19(28)26-13-11-25(12-14-26)17-6-4-16(21)5-7-17/h1,4-7H,3,8-15H2,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
FQDOCOXAYUQBPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
401.1618527

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.1618527

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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

> <PUBCHEM_BONDANNOTATIONS>
18  22  8
18  23  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$
