
  Mrv0541 10231213482D          

 80 82  0  0  0  0            999 V2000
   11.7631   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7688    6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1014    6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881   -0.4717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2381    0.9572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5381    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506   -5.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0006   -2.6151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4756    3.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2506    4.5296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5881   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5225    6.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006    1.6717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7355    3.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0631    2.3862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5202    4.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4756    1.6717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0006   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5202    4.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7631   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    2.3862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9413    5.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -6.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    0.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    0.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631   -4.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881   -1.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6087    5.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1876    5.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    1.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1899    6.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4806    3.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    2.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1876    3.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0275    4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    2.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    2.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131    3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7355    5.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006    3.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    2.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631    3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    3.8151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    3.1006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756   -1.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131    0.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9381   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131   -3.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7004    2.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1501    3.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1574    0.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0140    3.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311    2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3911    3.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6189    0.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2552    4.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256    1.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 14  1  1  6  0  0  0
 15  2  1  1  0  0  0
 16  3  1  4  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 12  1  1  0  0  0
 20 13  1  1  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 26  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 23  1  0  0  0  0
 35 10  1  0  0  0  0
 36 14  1  0  0  0  0
 36 29  2  0  0  0  0
 37 16  2  0  0  0  0
 23 37  1  6  0  0  0
 17 38  1  1  0  0  0
 38 21  2  0  0  0  0
 18 39  1  6  0  0  0
 39 28  2  0  0  0  0
 40 22  2  0  0  0  0
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 41 11  1  0  0  0  0
 30 41  1  1  0  0  0
 41 34  1  0  0  0  0
 42 12  1  0  0  0  0
 43 16  1  0  0  0  0
 21 44  1  4  0  0  0
 45 22  1  0  0  0  0
 24 46  1  6  0  0  0
 25 47  1  6  0  0  0
 26 48  1  6  0  0  0
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 29 50  1  4  0  0  0
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 60 13  1  0  0  0  0
 61 15  1  0  0  0  0
 27 61  1  1  0  0  0
 62 20  1  0  0  0  0
 62 30  1  0  0  0  0
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 63 33  1  0  0  0  0
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 66 57  2  0  0  0  0
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 67 65  1  0  0  0  0
 14 68  1  1  0  0  0
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 20 73  1  6  0  0  0
 23 74  1  1  0  0  0
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 25 76  1  1  0  0  0
 26 77  1  1  0  0  0
 27 78  1  6  0  0  0
 30 79  1  6  0  0  0
 33 80  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001052

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)O)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1

> <INCHI_KEY>
WXBLSQNZKMJACT-BYEZXYKXSA-N

> <FORMULA>
C34H55N7O24P2

> <MOLECULAR_WEIGHT>
1007.7805

> <EXACT_MASS>
1007.277368747

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
91.66092961622701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(4R)-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}hexanoic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-4.2903141824263935

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8033173640300917

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7129268752531557

> <JCHEM_PKA_STRONGEST_BASIC>
10.206283987741202

> <JCHEM_POLAR_SURFACE_AREA>
494.7800000000001

> <JCHEM_REFRACTIVITY>
215.29010000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-{[(4R)-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
