146149766
  -OEChem-06142410192D

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    5.8961    0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   -1.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -3.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401   -1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9104   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -2.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -3.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7328   -4.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4069   -3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -5.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    4.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    1.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -1.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -2.1507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489   -3.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -3.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    2.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5044   -1.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    2.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    2.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -5.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435   -5.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0912   -4.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    5.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  3  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAABYAAAFix8AAAHgAIAAAADAjBngQxwPMMEADqGyVyVAiCgCAhAiAI2CE4ZJgIYPLA0ZGUIAhghgDIyAcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,3,4,5-tetrahydro-[1,4]diazepin[1,2-a]indol-2-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O/c1-2-3-10-20(21-22-20)11-9-19(25)23-12-6-13-24-17(15-23)14-16-7-4-5-8-18(16)24/h1,4-5,7-8,14H,3,6,9-13,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
HYFKDPSFOCZWND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
334.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCN3C(=CC4=CC=CC=C43)C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCN3C(=CC4=CC=CC=C43)C2

> <PUBCHEM_CACTVS_TPSA>
50

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  17  8
16  18  8
16  20  8
17  18  8
18  21  8
20  22  8
21  23  8
22  23  8
3  10  8
3  16  8

$$$$
