146152744
  -OEChem-06142410212D

 53 55  0     1  0  0  0  0  0999 V2000
    2.6443    2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -0.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1307    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2353    0.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9327    2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545    2.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.4571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2320    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9230    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6848   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    2.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807   -0.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5894    0.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3691    0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    1.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    1.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    1.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1944    1.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610    1.8424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    3.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1630    0.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964   -0.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2744   -0.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 21  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  3  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHgAYAAAACDzhlgY3sJfIFADqGSdzdAiAgCkxAqABWKE4ZBiCaBJAycAVBAhOFgLQQCE8iACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2R,4R)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[(2R,4R)-4-methoxy-1-(6-methyl-4-pyrimidinyl)-2-pyrrolidinyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[(2<I>R</I>,4<I>R</I>)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2R,4R)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[(2R,4R)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2R,4R)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N6O2/c1-4-5-7-19(23-24-19)8-6-18(26)20-11-15-10-16(27-3)12-25(15)17-9-14(2)21-13-22-17/h1,9,13,15-16H,5-8,10-12H2,2-3H3,(H,20,26)/t15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCRVUYPCGGEENY-HZPDHXFCSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
370.21172409

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC=N1)N2CC(CC2CNC(=O)CCC3(N=N3)CCC#C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC=N1)N2C[C@@H](C[C@@H]2CNC(=O)CCC3(N=N3)CCC#C)OC

> <PUBCHEM_CACTVS_TPSA>
92.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.21172409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  1  6
15  20  8
20  23  8
7  15  8
7  24  8
8  23  8
8  24  8
9  13  6

$$$$
