146152590
  -OEChem-06142410202D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0570    0.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -0.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055   -0.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6836    0.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2929    3.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    1.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    1.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862    0.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3325    1.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -0.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    0.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    2.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    2.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    1.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4968    4.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 13 22  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAzBngY3hJLIFEDqG6Vz1AyCiCA/YCAI2IGtTMgOZj7M9TmdMWhm9gHY6YeYyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(p-tolyl)oxazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-(4-methylphenyl)-4-oxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(4-methylphenyl)-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(4-methylphenyl)-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-(4-methylphenyl)-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(p-tolyl)oxazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O2/c1-3-4-9-18(21-22-18)10-11-19-17(23)15-16(24-12-20-15)14-7-5-13(2)6-8-14/h1,5-8,12H,4,9-11H2,2H3,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OOQLCFOVJFZBTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
322.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=C(N=CO2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=C(N=CO2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  15  8
1  23  8
14  15  8
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
6  14  8
6  23  8

$$$$
