146152579
  -OEChem-06142410202D

 44 46  0     0  0  0  0  0  0999 V2000
    3.8660    1.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    5.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    5.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    6.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    6.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -4.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    1.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    5.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    5.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625    7.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    7.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  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 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 22  3  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAjBmgQ9wJPMEADqGjV3VAiCgCAxAiAI2KE4ZJgIIPLA1ZGEIAhglgDIyAcYiICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[4-(1-pyrrolyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(4-pyrrol-1-ylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O/c1-2-3-10-19(21-22-19)11-12-20-18(24)15-16-6-8-17(9-7-16)23-13-4-5-14-23/h1,4-9,13-14H,3,10-12,15H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KMGMKALODGTZRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
320.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=CC=C(C=C2)N3C=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=CC=C(C=C2)N3C=CC=C3

> <PUBCHEM_CACTVS_TPSA>
58.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.16371127

> <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>
14  16  8
14  17  8
15  18  8
15  19  8
16  18  8
17  19  8
20  23  8
21  24  8
23  24  8
5  20  8
5  21  8

$$$$
