135241433
  -OEChem-06142410192D

 40 42  0     0  0  0  0  0  0999 V2000
    7.7331    1.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -1.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5930   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020    0.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2130   -0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135241433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAYAAAADAjBngQ9wPLJkADqGzV3VAiCgCAxAiAI2aE4ZJgIIPLAkZGEIAhglgDIyAcciMCOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1H-indol-5-ylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(1H-indol-5-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(1<I>H</I>-indol-5-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1H-indol-5-ylmethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(1H-indol-5-ylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1H-indol-5-ylmethyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N4O/c1-2-3-8-17(20-21-17)9-6-16(22)19-12-13-4-5-15-14(11-13)7-10-18-15/h1,4-5,7,10-11,18H,3,6,8-9,12H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBPGYVKNZCMIOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
294.14806121

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
294.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC3=C(C=C2)NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC3=C(C=C2)NC=C3

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.14806121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  18  8
14  15  8
14  16  8
14  20  8
16  19  8
18  19  8
20  21  8
5  16  8
5  21  8

$$$$
