146152602
  -OEChem-06142410212D

 45 48  0     1  0  0  0  0  0999 V2000
    2.0000    3.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    5.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    0.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6282   -1.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282   -0.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0301    2.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    4.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    4.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    5.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    3.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    4.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -4.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    1.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    2.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    1.7491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    3.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    3.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    5.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    0.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742    0.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    5.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516   -0.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501   -1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    5.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402   -2.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2388   -2.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501   -2.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516   -2.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -5.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  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  6  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  3  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAGCAAAAAAAAA0QAAAAAAAAACRAAAAHgIYAAAADw7hmCYxBoLABADKGiFSEAgCCAAgJQAIiIEOCogMJjKF8xqGOCCk1hGIqAeY3OLPgCAAIAAIAAAAQABAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1'R,4S)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-spiro[chromane-4,2'-cyclopropane]-1'-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1'R,4S)-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-chloro-1'-spiro[3,4-dihydro-2H-1-benzopyran-4,2'-cyclopropane]carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1&apos;<I>R</I>,4<I>S</I>)-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chlorospiro[2,3-dihydrochromene-4,2&apos;-cyclopropane]-1&apos;-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1'R,4S)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chlorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1'R,4S)-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-chloranyl-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1'R,4S)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-spiro[chroman-4,2'-cyclopropane]-1'-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClN3O2/c1-2-3-6-19(22-23-19)7-9-21-17(24)15-12-18(15)8-10-25-16-5-4-13(20)11-14(16)18/h1,4-5,11,15H,3,6-10,12H2,(H,21,24)/t15-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XKWCUBNTHUWTQS-YJBOKZPZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
357.1244046

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CC23CCOC4=C3C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)[C@@H]2C[C@]23CCOC4=C3C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.1244046

> <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>
11  14  8
11  15  8
14  17  8
15  18  8
17  21  8
18  21  8
7  9  6
8  12  6

$$$$
