146152652
  -OEChem-06142410212D

 46 49  0     1  0  0  0  0  0999 V2000
    3.1364   -1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    2.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    1.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.6245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7827   -1.6460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7332   -1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -6.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    4.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -3.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -2.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252   -1.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    2.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    4.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    3.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -6.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -6.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -5.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    6.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  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 26  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  6  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 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 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAGCAAAWAAAAAwAAAAAAAAAFgB8AAAHgAYAAAADQjBngQzwPLIAADqGyVyVAiSBAAhggAY2KE4ZJgIILLA0dGEpAhgngDIyAccicCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylindazol-3-yl)cyclopropanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R)-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(1-methyl-3-indazolyl)-1-cyclopropanecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
(1R,2R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylindazol-3-yl)cyclopropane-1-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylindazol-3-yl)cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O/c1-3-4-9-19(22-23-19)10-11-20-18(25)15-12-14(15)17-13-7-5-6-8-16(13)24(2)21-17/h1,5-8,14-15H,4,9-12H2,2H3,(H,20,25)/t14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NPHIPFVSXULONT-HUUCEWRRSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
335.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=N1)C3CC3C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=N1)[C@@H]3C[C@H]3C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.17461031

> <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>
10  12  8
12  16  8
12  18  8
16  19  8
18  22  8
19  23  8
22  23  8
3  10  8
3  4  8
4  16  8
7  26  6
8  11  6

$$$$
