118284090
  -OEChem-08092309032D

122124  0     1  0  0  0  0  0999 V2000
    8.5007    2.7062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2803    3.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7444    3.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3424    1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -1.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -5.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783    2.2994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0745    2.2994    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.4764    2.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    0.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    0.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    2.7994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6104    2.2994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0123    3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2085    2.7994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1463    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6104    1.2994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7444    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2085    3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0745    4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9405    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9405    3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2803    2.7994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3424    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7444    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463    4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783    4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0745    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7444   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142    4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316    1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142    5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.8346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5290   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -0.1301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5482    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857   -4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -3.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    2.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6104    2.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4754    3.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2085    2.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    1.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448    1.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1473    1.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9964    4.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5979    3.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4730    4.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6760    4.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0904    0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4889    1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526    2.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511    2.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511    3.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526    4.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764    3.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172    3.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5323    1.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338    0.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    4.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6093    4.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8363    3.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1883    3.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4153    4.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5683    4.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1664    0.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0133    0.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7864    1.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003    1.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4017    0.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4545    1.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0745    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6945    1.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1244   -0.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7444   -0.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3644   -0.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923   -0.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123   -0.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -0.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8036    4.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022    3.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    5.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263    5.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    2.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -0.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -1.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -1.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    0.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254   -1.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5420   -1.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582    6.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0113    6.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382    5.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    0.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    1.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    1.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090   -3.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -2.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -4.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -3.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -5.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 41  1  0  0  0  0
 27  2  1  6  0  0  0
  2 38  1  0  0  0  0
  3 21  2  0  0  0  0
  4 28  2  0  0  0  0
  5 44  2  0  0  0  0
  6 50  2  0  0  0  0
  7 55  1  0  0  0  0
  7122  1  0  0  0  0
 15  8  1  6  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 34  1  0  0  0  0
 16 10  1  1  0  0  0
 10 28  1  0  0  0  0
 10 73  1  0  0  0  0
 11 35  2  0  0  0  0
 11 39  1  0  0  0  0
 42 12  1  1  0  0  0
 12 44  1  0  0  0  0
 12105  1  0  0  0  0
 13 14  1  0  0  0  0
 13 50  1  0  0  0  0
 13117  1  0  0  0  0
 14120  1  0  0  0  0
 14121  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 56  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 57  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 58  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  1  0  0  0
 18 59  1  0  0  0  0
 19 27  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 29  1  0  0  0  0
 20 32  1  1  0  0  0
 20 62  1  0  0  0  0
 22 23  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 26  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 33  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 35  1  0  0  0  0
 27 74  1  0  0  0  0
 29 36  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 37  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 40  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 41  2  0  0  0  0
 39 44  1  0  0  0  0
 40 47  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41101  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42102  1  0  0  0  0
 43 46  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 45 48  1  0  0  0  0
 45106  1  0  0  0  0
 45107  1  0  0  0  0
 46 49  1  1  0  0  0
 46 50  1  0  0  0  0
 46108  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 48 51  2  0  0  0  0
 48 52  1  0  0  0  0
 49112  1  0  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 51 53  1  0  0  0  0
 51115  1  0  0  0  0
 52 54  2  0  0  0  0
 52116  1  0  0  0  0
 53 55  2  0  0  0  0
 53118  1  0  0  0  0
 54 55  1  0  0  0  0
 54119  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118284090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQYCAAADTzl3gayh5PqFgisAyVyVASC8KBnKjoaqJW+LMgKZjKikTOXcAgm1hG4mIecyOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R,3S)-4-hydrazino-1-[(4-hydroxyphenyl)methyl]-3-methyl-4-oxo-butyl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]-oxomethyl]amino]-1-oxopentyl]-propylamino]-1-propoxypentyl]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,4<I>S</I>)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(1<I>R</I>,3<I>R</I>)-4-methyl-3-[[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>R</I>)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,4S)-5-diazanyl-1-(4-hydroxyphenyl)-4-methyl-5-oxidanylidene-pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R,3S)-4-hydrazino-1-(4-hydroxybenzyl)-4-keto-3-methyl-butyl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpipecoloyl]amino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H67N7O6S/c1-9-19-48(41(53)36(27(6)11-3)45-39(52)33-14-12-13-20-47(33)8)34(26(4)5)24-35(54-21-10-2)40-44-32(25-55-40)38(51)43-30(22-28(7)37(50)46-42)23-29-15-17-31(49)18-16-29/h15-18,25-28,30,33-36,49H,9-14,19-24,42H2,1-8H3,(H,43,51)(H,45,52)(H,46,50)/t27-,28-,30+,33+,34+,35+,36-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WZNRAPVOSYSOAK-WPIAVMABSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
785.48735406

> <PUBCHEM_MOLECULAR_FORMULA>
C41H67N7O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
786.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)O)CC(C)C(=O)NN)OCCC)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)NN)OCCC)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
785.48735406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
1  35  8
1  41  8
16  10  5
11  35  8
11  39  8
42  12  5
18  28  5
27  2  6
20  32  5
39  41  8
46  49  5
48  51  8
48  52  8
51  53  8
52  54  8
53  55  8
54  55  8
15  8  6

$$$$
