146152649
  -OEChem-06142410212D

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    2.0000   -3.7430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2320   -1.8770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2320   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -1.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -2.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    1.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407    2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    3.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    3.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    2.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 25  1  0  0  0  0
  9 13  1  6  0  0  0
  9 26  1  0  0  0  0
 10 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
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAGCAAAAAAAAAsAAAAAAAAAAABgAAAHgIYAAAADwrBmiQ/gJLIEADqGjF3VAiCgCAxByAI2KE4ZpgIIHLB05HEIAhglgDIyAcYiECPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-chloro-4-pyridyl)-2,2-dimethyl-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3R)-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(3-chloro-4-pyridinyl)-2,2-dimethyl-1-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>R</I>)-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-chloropyridin-4-yl)-2,2-dimethylcyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1R,3R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-chloropyridin-4-yl)-2,2-dimethylcyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3R)-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(3-chloranylpyridin-4-yl)-2,2-dimethyl-cyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-chloro-4-pyridyl)-2,2-dimethyl-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21ClN4O/c1-4-5-7-18(22-23-18)8-10-21-16(24)15-14(17(15,2)3)12-6-9-20-11-13(12)19/h1,6,9,11,14-15H,5,7-8,10H2,2-3H3,(H,21,24)/t14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PZPGUROSXAJPMC-CABCVRRESA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
344.1403890

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
344.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C1C(=O)NCCC2(N=N2)CCC#C)C3=C(C=NC=C3)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H]([C@H]1C(=O)NCCC2(N=N2)CCC#C)C3=C(C=NC=C3)Cl)C

> <PUBCHEM_CACTVS_TPSA>
66.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.1403890

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  14  8
12  15  8
14  19  8
15  20  8
6  19  8
6  20  8
8  12  5
9  13  6

$$$$
