
  Mrv0541 08131209062D          

 84 86  0  0  0  0            999 V2000
   15.2291   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6595   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4401   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4991   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6890   -6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3799    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6329    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2798   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6807   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -4.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9296   -3.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1701   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -8.8184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7987   -7.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0392   -6.3238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5498   -1.1788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4908   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1489   -7.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0566    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0899   -2.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8409   -1.6140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0097   -1.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6595   -1.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2798   -2.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3093   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3895   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8154   -0.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0687   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494   -6.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6300   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.2392   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683   -9.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5793   -3.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3600   -3.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388   -7.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7692   -5.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9862   -0.4737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5625   -0.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8199    0.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7102   -3.0497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4190   -8.1948    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.8036    0.6984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.4422   -2.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996   -1.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2233   -2.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1194   -5.0766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.6595   -4.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7480   -9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0181   -7.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -8.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5287   -9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3895   -5.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1194   -7.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1688   -1.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4864   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1745   -1.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3566   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6039   -2.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1406   -1.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7397   -3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0931   -0.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3600   -1.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4401   -2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5203   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3304   -1.1788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.9802   -1.6465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4991   -4.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1194   -2.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282   -8.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586   -8.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3093   -7.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7352   -1.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2373   -1.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7957   -3.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0567   -1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4893   -1.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3788   -2.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2669   -3.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4665   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9000   -2.8938    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  9  2  0  0  0  0
 13  1  1  6  0  0  0
 14  2  1  1  0  0  0
 15  3  1  4  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  1  0  0  0
 20 12  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 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 26  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 23  1  0  0  0  0
 16 36  1  6  0  0  0
 37 13  1  0  0  0  0
 37 29  2  0  0  0  0
 38 15  2  0  0  0  0
 23 38  1  6  0  0  0
 17 39  1  1  0  0  0
 39 21  2  0  0  0  0
 18 40  1  6  0  0  0
 40 28  2  0  0  0  0
 41 22  2  0  0  0  0
 41 35  1  0  0  0  0
 42 10  1  0  0  0  0
 30 42  1  1  0  0  0
 42 35  1  0  0  0  0
 43 11  1  0  0  0  0
 44 15  1  0  0  0  0
 21 45  1  4  0  0  0
 46 22  1  0  0  0  0
 24 47  1  6  0  0  0
 25 48  1  6  0  0  0
 26 49  1  6  0  0  0
 28 50  1  4  0  0  0
 29 51  1  4  0  0  0
 52 31  2  0  0  0  0
 53 31  1  0  0  0  0
 54 32  2  0  0  0  0
 55 32  1  0  0  0  0
 56 33  2  0  0  0  0
 57 33  1  0  0  0  0
 58 35  2  0  0  0  0
 63 12  1  0  0  0  0
 64 14  1  0  0  0  0
 27 64  1  1  0  0  0
 65 20  1  0  0  0  0
 65 30  1  0  0  0  0
 66 19  1  0  0  0  0
 66 34  1  0  0  0  0
 34 67  1  6  0  0  0
 69 59  1  0  0  0  0
 69 60  2  0  0  0  0
 69 63  1  0  0  0  0
 69 68  1  0  0  0  0
 70 61  1  0  0  0  0
 70 62  2  0  0  0  0
 70 67  1  0  0  0  0
 70 68  1  0  0  0  0
 13 71  1  1  0  0  0
 14 72  1  6  0  0  0
 16 73  1  6  0  0  0
 17 74  1  1  0  0  0
 18 75  1  6  0  0  0
 19 76  1  6  0  0  0
 20 77  1  6  0  0  0
 23 78  1  1  0  0  0
 24 79  1  1  0  0  0
 25 80  1  1  0  0  0
 26 81  1  1  0  0  0
 27 82  1  6  0  0  0
 30 83  1  6  0  0  0
 34 84  1  1  0  0  0
M  CHG  4  44  -1  45  -1  46  -1  50  -1
M  END
> <DATABASE_ID>
M2MDB000650

> <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])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1

> <INCHI_KEY>
QUHLBZKCGUXHGP-BHBBPGSKSA-J

> <FORMULA>
C35H51N7O26P2

> <MOLECULAR_WEIGHT>
1047.7583

> <EXACT_MASS>
1047.235897863

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
92.9789355014096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-oxidopropylidene]amino}butanecarboximidate

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-3.353520695000001

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8607983361823255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7178449464359136

> <JCHEM_POLAR_SURFACE_AREA>
543.4000000000001

> <JCHEM_REFRACTIVITY>
263.3212000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-oxidopropylidene]amino}butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$
