118548818
  -OEChem-08092309032D

117118  0     1  0  0  0  0  0999 V2000
   12.1082    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062    1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9742   -1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905    4.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5723   -3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1652    2.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258    2.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7063   -1.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    3.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    1.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    3.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   -2.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.8260    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5568   -0.1522    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.9742    1.7322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7832    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9742    0.7322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4742    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4742    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403    0.2322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7768    3.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2142    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200    2.3711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4710    2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847    4.0183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7063    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416    4.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9358    4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1082   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6178    1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    3.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4495    5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7063   -2.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3610    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    2.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8403   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5723   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    4.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8403   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    5.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    5.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7063   -4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9742   -4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7063   -5.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9742   -5.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403   -5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7316    1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932    1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3496    2.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4373    1.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0807    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4094    3.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    3.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403    0.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3161    3.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9303    2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9596    3.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1136    4.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0163    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2432    1.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3963    1.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667    4.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130    4.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1274    3.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    4.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4882   -0.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1082   -1.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282   -0.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4889    1.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    1.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2432   -0.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604    3.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0559    5.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    6.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    5.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2432   -1.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1694    1.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5526    0.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629    2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    4.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282   -2.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2297   -2.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    0.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    1.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    4.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    5.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    3.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9753   -2.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   -1.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    6.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    6.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    5.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    4.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    5.5993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    5.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2432   -3.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4373   -3.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    4.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    4.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2432   -5.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4373   -5.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403   -6.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 33  1  0  0  0  0
 25  2  1  1  0  0  0
  2 38  1  0  0  0  0
  3 24  2  0  0  0  0
  4 29  2  0  0  0  0
  5 32  2  0  0  0  0
  6 42  2  0  0  0  0
  7 43  2  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
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 23  9  1  1  0  0  0
  9 32  1  0  0  0  0
  9 34  1  0  0  0  0
 10 29  1  0  0  0  0
 37 10  1  6  0  0  0
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 39 12  1  6  0  0  0
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 13101  1  0  0  0  0
 14 42  1  0  0  0  0
 14102  1  0  0  0  0
 14103  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 55  1  6  0  0  0
 18 20  1  0  0  0  0
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 30 36  1  0  0  0  0
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 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 35  1  0  0  0  0
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 33 79  1  0  0  0  0
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 35 39  1  0  0  0  0
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 36 86  1  0  0  0  0
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 37 40  1  0  0  0  0
 37 42  1  0  0  0  0
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 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 41  1  0  0  0  0
 39 92  1  0  0  0  0
 40 45  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 43 44  1  0  0  0  0
 44 46  1  0  0  0  0
 44 99  1  0  0  0  0
 45 49  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46100  1  0  0  0  0
 47104  1  0  0  0  0
 47105  1  0  0  0  0
 47106  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 49 52  1  0  0  0  0
 49110  1  0  0  0  0
 50 53  2  0  0  0  0
 50111  1  0  0  0  0
 51112  1  0  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 52 54  2  0  0  0  0
 52115  1  0  0  0  0
 53 54  1  0  0  0  0
 53116  1  0  0  0  0
 54117  1  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <PUBCHEM_COMPOUND_CID>
118548818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/+AAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAYAAAADTzhmAYyAIPABACKAiFSEAACAAAgAAAIiIGIAIgKYD6A0TGVIAAmtgCYiAecmMKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S,2S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-azido-propyl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(2S,3S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-azido-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(2<I>S</I>,3<I>S</I>)-1-[[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-3-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-azido-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(2S,3S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-azido-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(2S,3S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-methoxy-2-methyl-3-oxidanylidene-propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-azido-1-oxidanylidene-butan-2-yl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S,2S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-azido-propyl]-3-methyl-2-(methylamino)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H63N9O7/c1-11-23(4)33(46(8)38(52)32(25(6)44-45-40)43-37(51)31(41-7)22(2)3)29(53-9)21-30(48)47-19-15-18-28(47)34(54-10)24(5)36(50)42-27(35(39)49)20-26-16-13-12-14-17-26/h12-14,16-17,22-25,27-29,31-34,41H,11,15,18-21H2,1-10H3,(H2,39,49)(H,42,50)(H,43,51)/t23-,24+,25-,27-,28-,29+,31-,32-,33-,34+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TYROHBPOIIUEQF-HFQNRHNCSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
757.48504538

> <PUBCHEM_MOLECULAR_FORMULA>
C38H63N9O7

> <PUBCHEM_MOLECULAR_WEIGHT>
758.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)N)OC)OC)N(C)C(=O)C(C(C)N=[N+]=[N-])NC(=O)C(C(C)C)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)OC)OC)N(C)C(=O)[C@H]([C@H](C)N=[N+]=[N-])NC(=O)[C@H](C(C)C)NC

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
757.48504538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
19  1  5
37  10  6
35  11  6
39  12  6
44  13  5
17  55  6
25  2  5
22  28  5
27  31  6
45  49  8
45  50  8
49  52  8
50  53  8
52  54  8
53  54  8
23  9  5

$$$$
