57336926
  -OEChem-04242409492D

 80 83  0     1  0  0  0  0  0999 V2000
    2.0000   -2.6654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -4.1005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7672   -0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7672   -0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6691    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8031   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371   -4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710   -5.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390   -5.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -5.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2672    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6691    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1332    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8031    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2672    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1332    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8031   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -3.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7997    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0027    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9337   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2061    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4432    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6702    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8232    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1322    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3400   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3231    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9246    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3265   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6132    3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7906    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390   -6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6702    6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931   -6.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3400   -5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1131   -5.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -3.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -4.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -1.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -0.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 35  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 39  2  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
 19  8  1  1  0  0  0
  8 22  1  0  0  0  0
  8 54  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 55  1  0  0  0  0
 10 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 66  1  0  0  0  0
 11 28  1  0  0  0  0
 11 32  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 31  1  0  0  0  0
 13 35  1  0  0  0  0
 13 68  1  0  0  0  0
 14 36  1  0  0  0  0
 14 39  1  0  0  0  0
 14 73  1  0  0  0  0
 15 35  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  2  0  0  0  0
 29 33  3  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 32 34  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 36 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 41 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 44 45  1  0  0  0  0
 44 79  1  0  0  0  0
 45 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57336926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB78ABEAAAAAAAAAAAAEAAAAWAAAAA8QAAAAAAAAAAB8AAAHgYYAAAADCrB2yQ/8ZbIEAjuGjd3dAiC8Kl1D7lJ2K24ZtiIaDrB2/HUJIholgLIyOcYiQAeAAAAIAACABAAAABAAAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chloro-6-methyl-phenyl)-2-[[6-[2-[[(2S)-2-(hex-5-ynoylamino)-4-(3-methyldiazirin-3-yl)butanoyl]amino]ethylamino]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2-[[(2S)-4-(3-methyl-3-diazirinyl)-1-oxo-2-(1-oxohex-5-ynylamino)butyl]amino]ethylamino]-4-pyrimidinyl]amino]-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chloro-6-methylphenyl)-2-[[6-[2-[[(2<I>S</I>)-2-(hex-5-ynoylamino)-4-(3-methyldiazirin-3-yl)butanoyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[(2S)-2-(hex-5-ynoylamino)-4-(3-methyldiazirin-3-yl)butanoyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chloranyl-6-methyl-phenyl)-2-[[6-[2-[[(2S)-2-(hex-5-ynoylamino)-4-(3-methyl-1,2-diazirin-3-yl)butanoyl]amino]ethylamino]-2-methyl-pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chloro-6-methyl-phenyl)-2-[[6-[2-[[(2S)-2-(hex-5-ynoylamino)-4-(3-methyldiazirin-3-yl)butanoyl]amino]ethylamino]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H35ClN10O3S/c1-5-6-7-11-25(42)37-21(12-13-30(4)40-41-30)27(43)33-15-14-32-23-16-24(36-19(3)35-23)38-29-34-17-22(45-29)28(44)39-26-18(2)9-8-10-20(26)31/h1,8-10,16-17,21H,6-7,11-15H2,2-4H3,(H,33,43)(H,37,42)(H,39,44)(H2,32,34,35,36,38)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DYBFTSGZTFEVMR-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
650.2302839

> <PUBCHEM_MOLECULAR_FORMULA>
C30H35ClN10O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
651.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)NCCNC(=O)C(CCC4(N=N4)C)NC(=O)CCCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)NCCNC(=O)[C@H](CCC4(N=N4)C)NC(=O)CCCC#C)C

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.2302839

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  28  8
11  32  8
12  31  8
12  32  8
15  35  8
15  42  8
2  35  8
2  38  8
28  30  8
30  31  8
36  37  8
36  40  8
37  41  8
38  42  8
40  44  8
41  45  8
44  45  8
19  8  5

$$$$
