146152979
  -OEChem-06142410232D

 60 63  0     0  0  0  0  0  0999 V2000
    2.0000   -5.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2554   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8101    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  3  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAEAAAAAAAAAA8WIAAAAAAAAABAAAAHgIIAAAACCrBkCQxwIMAAADKGCVSUAiCAAAhBwAIiAEIZogIYDLB05HUIAhghgDIyAcciACAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[4-(2-chlorophenyl)piperazin-1-yl]-1-piperidyl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[4-[4-(2-chlorophenyl)-1-piperazinyl]-1-piperidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[4-(2-chlorophenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[4-(2-chlorophenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[4-[4-(2-chlorophenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[4-(2-chlorophenyl)piperazino]piperidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30ClN5O/c1-2-3-11-23(25-26-23)12-8-22(30)29-13-9-19(10-14-29)27-15-17-28(18-16-27)21-7-5-4-6-20(21)24/h1,4-7,19H,3,8-18H2

> <PUBCHEM_IUPAC_INCHIKEY>
XJJUMNVNYSIFMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
427.2138883

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30ClN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
428.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC(CC2)N3CCN(CC3)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCC(CC2)N3CCN(CC3)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
51.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.2138883

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
21  24  8
21  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$
