146523987
  -OEChem-04242409482D

 45 47  0     1  0  0  0  0  0999 V2000
    9.5312    0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6345   -1.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6345   -1.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9952    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7610    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7196    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    0.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628    0.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095   -0.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6054    0.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0024   -0.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -0.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7771    1.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3812    1.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    0.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -2.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2553    2.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 24  1  0  0  0  0
  2 45  1  0  0  0  0
  3 24  2  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
  6  8  1  0  0  0  0
  7  9  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 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  6  0  0  0
 15 24  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  3  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146523987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAAAAAAAAwYAAAAAAAAADBUAAAHgAICAAADQyhmAIzDsAABgDKGiDSCAgCCAAgIAAIiAEGCIgMJjKEtRqCeCCmwBEIqAeIyPCO4AADAAAQAADAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[6-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-naphthyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[6-[2-(3-but-3-ynyl-3-diazirinyl)ethoxy]-2-naphthalenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[6-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]naphthalen-2-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[6-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]naphthalen-2-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[6-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethoxy]naphthalen-2-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[6-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-naphthyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O3/c1-3-4-9-20(21-22-20)10-11-25-18-8-7-16-12-15(14(2)19(23)24)5-6-17(16)13-18/h1,5-8,12-14H,4,9-11H2,2H3,(H,23,24)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXCBLBCOSXPRKU-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
336.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC2=C(C=C1)C=C(C=C2)OCCC3(N=N3)CCC#C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OCCC3(N=N3)CCC#C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  16  8
11  18  8
12  13  8
12  16  8
12  20  8
13  17  8
13  19  8
14  17  8
14  21  8
15  23  6
18  19  8
20  21  8

$$$$
