146152943
  -OEChem-06142410222D

 54 57  0     1  0  0  0  0  0999 V2000
    4.6660   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 30  3  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAA8SIAAAAAAAACRwAAAHgAYAAAACDzhlgY9hpLIFADqGTV3VAiCiCAxIiAI2KE+7JgPJvLE8ZuHOCrm1hHa6Ae82KOAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-pyridyl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-pyridinyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-pyridin-2-ylethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-pyridin-2-ylethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-pyridin-2-yl-ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-pyridyl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O3/c1-2-3-12-23(26-27-23)13-11-22(28)25-18(15-17-8-6-7-14-24-17)21-16-29-19-9-4-5-10-20(19)30-21/h1,4-10,14,18,21H,3,11-13,15-16H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FQAKOPHJPJAARG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
404.18484064

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(CC2=CC=CC=N2)C3COC4=CC=CC=C4O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(CC2=CC=CC=N2)C3COC4=CC=CC=C4O3

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.18484064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  14  3
11  15  3
18  21  8
19  20  8
19  22  8
20  23  8
21  27  8
22  25  8
23  26  8
25  26  8
27  29  8
28  29  8
7  18  8
7  28  8

$$$$
