146153018
  -OEChem-06142410232D

 50 52  0     1  0  0  0  0  0999 V2000
    2.6497    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    4.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    5.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.1555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2320    3.1555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9230    2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    3.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198    3.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198    3.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    3.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    3.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    2.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    1.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    1.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    2.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    4.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    4.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    3.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    5.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    5.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    5.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    4.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2715    4.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6696    5.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8883    5.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  6  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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAAAAABgAAAHgAIAAAADQjhmgYvgJMIBADqGhF3VAiQBAAxgAAQUCEoRBgAIJJA0UGEhAgGjgDAQAG8mAKOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[(3S,4R)-3-(methoxymethyl)-4-(1-methyl-4-pyrazolyl)-1-pyrrolidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3<I>S</I>,4<I>R</I>)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N5O2/c1-4-5-7-18(20-21-18)8-6-17(24)23-11-15(13-25-3)16(12-23)14-9-19-22(2)10-14/h1,9-10,15-16H,5-8,11-13H2,2-3H3/t15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BWFBBZKWZUZVOZ-HOTGVXAUSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
343.20082506

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=N1)C2CN(CC2COC)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=N1)[C@@H]2CN(C[C@H]2COC)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
72.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.20082506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  18  8
13  20  8
6  18  8
6  7  8
7  20  8
8  12  5
9  13  6

$$$$
