146153068
  -OEChem-06142410232D

 50 52  0     0  0  0  0  0  0999 V2000
    6.3301   -5.6121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    5.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    0.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    0.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    0.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    5.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    5.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
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 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
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 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  3  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAEABYAAAAAAAwAAAAAAAAAAABAAAAHgIYAAAADQ7BkCYzxoPABADKGCVSUAiCCAAhJwAIiIEPboiOJirF85uFMChs1hPY6CeQQAAAACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-N1-(5-chloro-2-methoxy-phenyl)azetidine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N3-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-N1-(5-chloro-2-methoxyphenyl)azetidine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-<I>N</I>-(5-chloro-2-methoxyphenyl)azetidine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
3-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(5-chloro-2-methoxyphenyl)azetidine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-N1-(5-chloranyl-2-methoxy-phenyl)azetidine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-N-(5-chloro-2-methoxy-phenyl)azetidine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22ClN5O3/c1-3-4-7-19(23-24-19)8-9-21-17(26)13-11-25(12-13)18(27)22-15-10-14(20)5-6-16(15)28-2/h1,5-6,10,13H,4,7-9,11-12H2,2H3,(H,21,26)(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LBQSMDYDTSDDHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
403.1411173

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
403.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)N2CC(C2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)N2CC(C2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.1411173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
20  22  8
20  23  8
22  24  8
23  25  8
24  27  8
25  27  8

$$$$
