
  Mrv0541 05311207142D          

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   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8670   -6.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5616   -5.5538    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   22.1486   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8631   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9072   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9389   -6.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1905   -6.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  6  0  0  0
 15  2  1  6  0  0  0
 16  3  1  1  0  0  0
 17  4  1  4  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
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 31 16  1  0  0  0  0
 32 19  1  0  0  0  0
 33 28  1  0  0  0  0
 34 15  1  0  0  0  0
 35 18  1  0  0  0  0
 36 20  1  0  0  0  0
 37 25  1  0  0  0  0
 18 39  1  6  0  0  0
 40 14  1  0  0  0  0
 40 31  2  0  0  0  0
 41 15  1  0  0  0  0
 41 32  2  0  0  0  0
 42 17  2  0  0  0  0
 25 42  1  6  0  0  0
 19 43  1  1  0  0  0
 43 23  2  0  0  0  0
 20 44  1  6  0  0  0
 44 30  2  0  0  0  0
 45 24  2  0  0  0  0
 45 38  1  0  0  0  0
 46 11  2  0  0  0  0
 33 46  1  1  0  0  0
 46 38  1  0  0  0  0
 47 12  1  0  0  0  0
 48 17  1  0  0  0  0
 23 49  1  4  0  0  0
 50 24  1  0  0  0  0
 26 51  1  6  0  0  0
 27 52  1  6  0  0  0
 28 53  1  6  0  0  0
 30 54  1  4  0  0  0
 31 55  1  4  0  0  0
 32 56  1  4  0  0  0
 57 34  2  0  0  0  0
 58 34  1  0  0  0  0
 59 35  2  0  0  0  0
 60 35  1  0  0  0  0
 61 36  2  0  0  0  0
 62 36  1  0  0  0  0
 63 38  2  0  0  0  0
 68 13  1  0  0  0  0
 69 16  1  0  0  0  0
 29 69  1  1  0  0  0
 70 22  1  0  0  0  0
 70 33  1  0  0  0  0
 71 21  1  0  0  0  0
 71 37  1  0  0  0  0
 37 72  1  6  0  0  0
 74 64  2  0  0  0  0
 74 65  1  0  0  0  0
 74 68  1  0  0  0  0
 74 73  1  0  0  0  0
 75 66  2  0  0  0  0
 75 67  1  0  0  0  0
 75 72  1  0  0  0  0
 75 73  1  0  0  0  0
 14 76  1  1  0  0  0
 15 77  1  1  0  0  0
 16 78  1  6  0  0  0
 18 79  1  6  0  0  0
 19 80  1  1  0  0  0
 20 81  1  6  0  0  0
 21 82  1  6  0  0  0
 22 83  1  6  0  0  0
 25 84  1  1  0  0  0
 26 85  1  1  0  0  0
 27 86  1  1  0  0  0
 28 87  1  1  0  0  0
 29 88  1  6  0  0  0
 33 89  1  6  0  0  0
 37 90  1  1  0  0  0
M  CHG  6  10   1  46   1  48  -1  49  -1  65  -1  67  -1
M  END
> <DATABASE_ID>
M2MDB001419

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](N)(CCC[C@]([H])(N=C([O-])CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(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])([N+]3=C[CH+]C(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H9-2,40,41,42,43,44,45,48,49,50,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p-2/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1

> <INCHI_KEY>
UHRGSQREVOYTOH-HOZNVNQUSA-L

> <FORMULA>
C38H56N8O27P2

> <MOLECULAR_WEIGHT>
1118.8362

> <EXACT_MASS>
1118.27301165

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
101.00718767578951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]carboximidato}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-2,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium)

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-6.1494522434717425

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7024655889011493

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.949518619040533

> <JCHEM_POLAR_SURFACE_AREA>
575.7600000000001

> <JCHEM_REFRACTIVITY>
256.4809000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[(2R,3R,4R,5S,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]carboximidato}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl phosphonato]oxyphosphinato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-5H-1λ⁵-pyrimidine-1,5-bis(ylium)

> <JCHEM_VEBER_RULE>
0

$$$$
