146586279
  -OEChem-04242409482D

 59 62  0     0  0  0  0  0  0999 V2000
   10.6350   -5.7892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -5.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883    2.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    2.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -4.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9939   -3.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386    4.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -5.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -6.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673   -4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -4.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    1.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    2.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289    4.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    3.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    1.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    0.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    3.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2679   -1.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6139   -3.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -6.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  2  0  0  0  0
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  3 33  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146586279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAEAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIYAAAADA7BniYzxvPMFADqGyVyVAiCiCAlJyAImKE+btgMJvLF95uEMShm1hnI6Yec2fOepAAAAgACAABIAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(4-chlorobenzoyl)-6-methoxy-2-methyl-indol-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[1-[(4-chlorophenyl)-oxomethyl]-6-methoxy-2-methyl-3-indolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(4-chlorobenzoyl)-6-methoxy-2-methylindol-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(4-chlorobenzoyl)-6-methoxy-2-methylindol-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[1-(4-chlorophenyl)carbonyl-6-methoxy-2-methyl-indol-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(4-chlorobenzoyl)-6-methoxy-2-methyl-indol-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25ClN4O3/c1-4-5-12-26(29-30-26)13-14-28-24(32)16-22-17(2)31(23-15-20(34-3)10-11-21(22)23)25(33)18-6-8-19(27)9-7-18/h1,6-11,15H,5,12-14,16H2,2-3H3,(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
IMALFTLVQLLZGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
476.1615184

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
477.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=C(C=C2)OC)CC(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=C(C=C2)OC)CC(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.1615184

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  15  8
13  16  8
15  18  8
15  20  8
18  21  8
20  25  8
21  24  8
24  25  8
27  28  8
27  29  8
28  31  8
29  32  8
31  34  8
32  34  8
8  16  8
8  18  8

$$$$
