146152986
  -OEChem-06142410232D

 40 42  0     0  0  0  0  0  0999 V2000
    3.7817   -0.8969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603    1.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602    1.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3369    0.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    2.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    2.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5142   -1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  3  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAACxAAAAHgIIAAAADArBmCQxAIMAAADKGiFSEAiCAAAgBQAIikEIBogIIDKBkxGEIAhghgCIiAcciICOhAAAIAARAAQIAABAACIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,8-dichloro-3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[7,8-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17Cl2N3O/c1-2-3-8-17(20-21-17)9-6-15(23)22-10-7-12-4-5-14(18)16(19)13(12)11-22/h1,4-5H,3,6-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
CVKJHUYADURYJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
349.0748676

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
350.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3=C(C2)C(=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC3=C(C2)C(=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
45

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.0748676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$
