146152978
  -OEChem-06142410232D

 52 55  0     0  0  0  0  0  0999 V2000
    5.9038   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    4.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    0.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898   -1.0071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455   -0.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928   -3.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034   -4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    5.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    5.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    3.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    3.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    3.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    4.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    6.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    5.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    4.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983    2.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    2.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402   -1.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707    0.4587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969   -1.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    2.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0996   -2.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352   -3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960   -5.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 21  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  3  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAAAFgBAAAAHgAIAAAADAjBmAQxwIMAAADKGiVSUAiCAAAhAgAIiAEIZIgIIDLAkZGEIAhghgDIyAcciICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(pyrrolidin-1-ylmethyl)indolin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[4-(1-pyrrolidinylmethyl)-2,3-dihydroindol-1-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2,3-dihydroindol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2,3-dihydroindol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2,3-dihydroindol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(pyrrolidinomethyl)indolin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O/c1-2-3-11-21(22-23-21)12-9-20(26)25-15-10-18-17(7-6-8-19(18)25)16-24-13-4-5-14-24/h1,6-8H,3-5,9-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
JKWINQQYLNKDEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
350.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3=C(C=CC=C32)CN4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3=C(C=CC=C32)CN4CCCC4

> <PUBCHEM_CACTVS_TPSA>
48.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  21  8
16  22  8
21  23  8
22  23  8
8  14  8
8  16  8

$$$$
