146152591
  -OEChem-06142410212D

 38 40  0     0  0  0  0  0  0999 V2000
    4.7320   -4.3630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -3.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764   -4.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764   -2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8137   -2.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253   -1.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690   -4.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 22  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 22 23  3  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAEAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIYAAAADArBmCQxwILAAADKGiVSUAiCAAAlBwAAiIEIZsgIIDLB15GEIQhglgDIzYccicCeDAACAAIDAAAYAAQABAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-2-oxo-indoline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-chloranyl-2-oxidanylidene-1,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-2-keto-indoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN4O2/c1-2-3-4-16(20-21-16)5-6-18-15(23)11-7-10-8-14(22)19-13(10)9-12(11)17/h1,7,9H,3-6,8H2,(H,18,23)(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RAZIBBCAVOPKPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
330.0883534

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(C=C3C(=C2)CC(=O)N3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(C=C3C(=C2)CC(=O)N3)Cl

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.0883534

> <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>
13  15  8
13  18  8
14  18  8
14  20  8
15  19  8
19  20  8

$$$$
