146149749
  -OEChem-06142410192D

 50 52  0     1  0  0  0  0  0999 V2000
    8.4261    3.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    1.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    1.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -2.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -1.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    2.0845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4814    3.0845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7227    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    3.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137    2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    4.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -3.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434    1.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301    3.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    4.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    4.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415    0.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944    1.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    2.9577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    2.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    1.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4725    3.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    4.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    4.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    5.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    4.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -0.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    0.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -0.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -1.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183   -3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -1.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -2.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 25  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  3  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAASAAAAAAAAAABYAAAACwAAAAHgAIAAAADxzhgAYDAAMABABKGAEQEAgAAAAAAAAAAAEIAAAAABIAgAAGAAAGBgCAAAG8yGCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-3-(3-but-3-ynyl-3-diazirinyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>a</I><I>R</I>,8<I>a</I><I>S</I>)-7,7-dimethyl-3,3<I>a</I>,4,6,8,8<I>a</I>-hexahydro-2<I>H</I>-furo[3,2-c]azepin-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-fur[3,2-c]azepin-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27N3O2/c1-4-5-8-18(19-20-18)9-6-16(22)21-12-14-7-10-23-15(14)11-17(2,3)13-21/h1,14-15H,5-13H2,2-3H3/t14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBAXREUJWRWHPI-CABCVRRESA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
317.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C(CCO2)CN(C1)C(=O)CCC3(N=N3)CCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C[C@H]2[C@H](CCO2)CN(C1)C(=O)CCC3(N=N3)CCC#C)C

> <PUBCHEM_CACTVS_TPSA>
54.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  24  5
7  25  5

$$$$
