146152890
  -OEChem-06142410212D

 56 58  0     0  0  0  0  0  0999 V2000
    7.1962   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    5.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    5.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  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 22  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 26  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  3  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgAYAAAADAzBmAYzxoPABADKGiVSUAiCCAAlIgAIiAEPbMgOZjLEtZuVMShk1hHY6Yec3ALOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-methoxy-5-[(4-methyl-1-piperazinyl)-oxomethyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)carbonyl-phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N5O3/c1-4-5-9-21(23-24-21)10-8-19(27)22-17-15-16(6-7-18(17)29-3)20(28)26-13-11-25(2)12-14-26/h1,6-7,15H,5,8-14H2,2-3H3,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NEJXUCXQNUCZQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
397.21138974

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)OC)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)OC)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.21138974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
21  23  8
21  24  8
22  23  8
22  25  8
24  27  8
25  27  8

$$$$
