146152956
  -OEChem-06142410222D

 54 57  0     1  0  0  0  0  0999 V2000
   10.9748   -1.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6140   -0.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    0.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912   -2.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    3.5289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019   -0.0184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6535    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6552    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019   -3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    3.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893   -0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813   -0.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    1.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7852    1.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    1.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000    1.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    2.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    1.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -0.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    4.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1126   -3.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945   -4.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912   -3.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -2.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -2.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7848   -3.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118   -2.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  3  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAAAFgB8AAAHgAIAAAADCjBngYzxPMMFADqGyVyVAiCiCAhIiAI2CE8bJgMJvLE8ZuEMChmxhHI6Ae8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methyl-indol-3-yl)pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[2-(2-methoxy-1-methyl-3-indolyl)-1-pyrrolidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[2-(2-methoxy-1-methyl-indol-3-yl)pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methyl-indol-3-yl)pyrrolidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O2/c1-4-5-13-22(23-24-22)14-12-19(27)26-15-8-11-18(26)20-16-9-6-7-10-17(16)25(2)21(20)28-3/h1,6-7,9-10,18H,5,8,11-15H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BHRRGHMCKTXYFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
378.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C1OC)C3CCCN3C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C1OC)C3CCCN3C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
59.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  16  8
11  17  8
16  18  8
16  20  8
18  21  8
20  24  8
21  25  8
24  25  8
4  17  8
4  18  8
7  11  3

$$$$
