163342421
  -OEChem-04242409462D

 77 82  0     0  0  0  0  0  0999 V2000
    8.1301    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9244   -3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244   -2.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -6.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    6.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478   -2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8463   -3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3856    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4637    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6689   -1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2704   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8463   -4.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478   -4.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    6.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    6.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 43  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
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  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 63  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 37  2  0  0  0  0
 11 43  1  0  0  0  0
 11 75  1  0  0  0  0
 12 38  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
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 15 49  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 24  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 31  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 38  1  0  0  0  0
 26 30  1  0  0  0  0
 26 33  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
 30 66  1  0  0  0  0
 31 41  3  0  0  0  0
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 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 67  1  0  0  0  0
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 36 71  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
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 42 45  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
163342421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/8AAAAAAAAAAAAAAAEAAAAAAAAAA8eIECAAAAAACB0AAAHgAYAAAADAjBmgQ98JPqEAD6Hzd3dAiygCk1EiAb2CE4dNiI4PLAnZGUIQhongLIya8ciMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-cyano-6-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[5-cyano-6-[4-[oxo-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methyl]-1-piperazinyl]-3-pyridinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[5-cyano-6-[4-[3-[(4-oxo-3<I>H</I>-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-cyano-6-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[5-cyano-6-[4-[3-[(4-oxidanylidene-3H-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-cyano-6-[4-[3-[(4-keto-3H-phthalazin-1-yl)methyl]benzoyl]piperazino]-3-pyridyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H31N9O3/c1-2-3-12-34(40-41-34)13-11-30(44)37-26-20-25(21-35)31(36-22-26)42-14-16-43(17-15-42)33(46)24-8-6-7-23(18-24)19-29-27-9-4-5-10-28(27)32(45)39-38-29/h1,4-10,18,20,22H,3,11-17,19H2,(H,37,44)(H,39,45)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYWZRMXOMDKHKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
613.25498588

> <PUBCHEM_MOLECULAR_FORMULA>
C34H31N9O3

> <PUBCHEM_MOLECULAR_WEIGHT>
613.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(N=C2)N3CCN(CC3)C(=O)C4=CC=CC(=C4)CC5=NNC(=O)C6=CC=CC=C65)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(N=C2)N3CCN(CC3)C(=O)C4=CC=CC(=C4)CC5=NNC(=O)C6=CC=CC=C65)C#N

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
613.25498588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
10  11  8
10  37  8
11  43  8
22  25  8
25  28  8
26  30  8
26  33  8
27  28  8
27  29  8
30  32  8
32  35  8
33  36  8
35  36  8
37  39  8
39  40  8
39  42  8
40  43  8
40  44  8
42  45  8
44  46  8
45  46  8
9  22  8
9  29  8

$$$$
