441541
  -OEChem-08092309012D

118122  0     1  0  0  0  0  0999 V2000
   10.3312   -0.6345    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.0352   -6.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478   -1.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9092    4.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    3.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    6.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0682    1.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7359   -1.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    3.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -6.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409    5.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035    1.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1300   -4.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -5.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5239   -5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.6345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -4.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6631    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557    5.2436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9011    4.4877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0536    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996    2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177    4.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0529   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284    6.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4683    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4981    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8418    3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9922    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5377    5.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8831    6.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309   -3.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -3.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -4.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160   -5.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230   -5.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -5.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -6.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -5.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -5.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    0.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    0.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9975    1.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -0.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6749    0.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9504   -2.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9616    5.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7528    5.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647    4.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    2.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169    2.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -6.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    5.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    4.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373    6.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6867    5.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7235    5.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1023    4.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2699   -0.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3508    0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205    4.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1465    4.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6549    5.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8233    1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3517    6.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2889    7.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4144    7.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5261    4.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 28  2  1  6  0  0  0
  2 76  1  0  0  0  0
  3 30  2  0  0  0  0
  4 31  2  0  0  0  0
 35  5  1  1  0  0  0
  5 92  1  0  0  0  0
  6 36  2  0  0  0  0
  7 41  1  0  0  0  0
  7 99  1  0  0  0  0
  8 44  2  0  0  0  0
  9 47  2  0  0  0  0
 10 49  2  0  0  0  0
 12 56  2  0  0  0  0
 13 60  1  0  0  0  0
 13118  1  0  0  0  0
 14 61  2  0  0  0  0
 15 62  2  0  0  0  0
 16 26  1  0  0  0  0
 16 29  1  0  0  0  0
 16 31  1  0  0  0  0
 17 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 73  1  0  0  0  0
 18 34  1  0  0  0  0
 18 44  1  0  0  0  0
 18 82  1  0  0  0  0
 19 36  1  0  0  0  0
 19 39  1  0  0  0  0
 19 84  1  0  0  0  0
 20 45  1  0  0  0  0
 20 50  1  0  0  0  0
 20 93  1  0  0  0  0
 21 42  1  0  0  0  0
 21 56  1  0  0  0  0
 21 94  1  0  0  0  0
 22 49  1  0  0  0  0
 22 55  1  0  0  0  0
 22 97  1  0  0  0  0
 23 47  1  0  0  0  0
 23101  1  0  0  0  0
 23102  1  0  0  0  0
 24 52  1  0  0  0  0
 24 62  1  0  0  0  0
 24107  1  0  0  0  0
 25 59  1  0  0  0  0
 25 61  1  0  0  0  0
 25114  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 65  1  6  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 32 71  1  6  0  0  0
 33 35  1  0  0  0  0
 33 38  1  6  0  0  0
 33 72  1  0  0  0  0
 34 37  1  1  0  0  0
 34 74  1  0  0  0  0
 35 41  1  0  0  0  0
 35 75  1  0  0  0  0
 37 47  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
 39 49  1  0  0  0  0
 39 83  1  1  0  0  0
 40 43  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 41 87  1  0  0  0  0
 41 88  1  0  0  0  0
 42 44  1  0  0  0  0
 42 46  1  0  0  0  0
 42 89  1  1  0  0  0
 43 45  2  0  0  0  0
 43 48  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 48 50  2  0  0  0  0
 48 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 52  1  0  0  0  0
 51 57  1  0  0  0  0
 51 63  1  6  0  0  0
 51 95  1  0  0  0  0
 52 61  1  0  0  0  0
 52 96  1  6  0  0  0
 53 58  2  0  0  0  0
 53 98  1  0  0  0  0
 54 60  2  0  0  0  0
 54100  1  0  0  0  0
 55 62  1  0  0  0  0
 55103  1  0  0  0  0
 55104  1  0  0  0  0
 56 59  1  0  0  0  0
 57 64  1  0  0  0  0
 57105  1  0  0  0  0
 57106  1  0  0  0  0
 58 60  1  0  0  0  0
 58108  1  0  0  0  0
 59109  1  0  0  0  0
 59110  1  0  0  0  0
 63111  1  0  0  0  0
 63112  1  0  0  0  0
 63113  1  0  0  0  0
 64115  1  0  0  0  0
 64116  1  0  0  0  0
 64117  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQQCAAADTzl3gayx/PJkgqoAyVyVEDK0iBhKjAImbG+bJgLdvri0bOUcAhm1hn52Ae/3fOOoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,4S,8R,10S,13S,16S,34S)-13-[(1R,2R)-2,3-dihydroxy-1-methyl-propyl]-8,22-dihydroxy-34-[(1S)-1-methylpropyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,4<I>S</I>,8<I>R</I>,10<I>S</I>,13<I>S</I>,16<I>S</I>,34<I>S</I>)-34-[(2<I>S</I>)-butan-2-yl]-13-[(2<I>R</I>,3<I>R</I>)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27&lambda;<SUP>4</SUP>-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.0<SUP>6,10</SUP>.0<SUP>18,26</SUP>.0<SUP>19,24</SUP>]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,4S,8R,10S,13S,16S,34S)-13-[(2R,3R)-3,4-bis(oxidanyl)butan-2-yl]-34-[(2S)-butan-2-yl]-8,22-bis(oxidanyl)-2,5,11,14,27,30,33,36,39-nonakis(oxidanylidene)-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,4S,8R,10S,13S,16S,34S)-13-[(1R,2R)-2,3-dihydroxy-1-methyl-propyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaketo-34-[(1S)-1-methylpropyl]-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CIORWBWIBBPXCG-JAXJKTSHSA-N

> <PUBCHEM_XLOGP3_AA>
-4.4

> <PUBCHEM_EXACT_MASS>
918.35416761

> <PUBCHEM_MOLECULAR_FORMULA>
C39H54N10O14S

> <PUBCHEM_MOLECULAR_WEIGHT>
919.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O

> <PUBCHEM_CACTVS_TPSA>
400

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
918.35416761

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1000

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  46  3
28  2  6
20  45  8
20  50  8
26  65  6
32  71  6
33  38  6
34  37  5
39  83  5
42  89  5
43  45  8
43  48  8
48  50  8
48  53  8
35  5  5
50  54  8
51  63  6
52  96  6
53  58  8
54  60  8
58  60  8

$$$$
