49792073
  Mrv0541 07101213572D          

 67 71  0  0  1  0            999 V2000
    6.6218   -4.9084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917   -5.7420    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.2024   -0.7380    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -1.9783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    1.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    3.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822   -3.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -2.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    4.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.7348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0274   -0.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766   -5.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273   -1.2654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4968   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    3.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -4.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -3.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9861   -3.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336   -4.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    5.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4465   -3.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    1.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9133    2.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4959    1.3272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0883    2.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4927    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -4.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8197   -3.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3347   -3.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0822   -4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -4.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486   -3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486   -4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9861   -4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336   -3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    2.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    0.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    0.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -5.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -2.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376   -3.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -5.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -2.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    1.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    3.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -3.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -3.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9802   -2.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    3.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -4.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    5.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8905   -3.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445   -2.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 63  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
 26  6  1  6  0  0  0
  6 56  1  0  0  0  0
 27  7  1  6  0  0  0
  7 57  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 30  1  0  0  0  0
 10 39  1  0  0  0  0
 12 40  2  0  0  0  0
 15 41  2  0  0  0  0
 29 18  1  1  0  0  0
 18 38  1  0  0  0  0
 18 40  1  0  0  0  0
 19 31  1  0  0  0  0
 19 37  1  0  0  0  0
 19 54  1  0  0  0  0
 20 32  1  0  0  0  0
 20 36  1  0  0  0  0
 20 55  1  0  0  0  0
 21 36  1  0  0  0  0
 21 44  1  0  0  0  0
 21 61  1  0  0  0  0
 22 40  1  0  0  0  0
 22 43  2  0  0  0  0
 23 41  1  0  0  0  0
 23 44  2  0  0  0  0
 24 43  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 44  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  1  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 51  1  6  0  0  0
 32 52  1  6  0  0  0
 33 35  1  0  0  0  0
 33 39  1  1  0  0  0
 33 53  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 38 60  1  0  0  0  0
 39 58  1  0  0  0  0
 39 59  1  0  0  0  0
 42 43  1  0  0  0  0
 42 62  1  0  0  0  0
M  CHG  3   2  -1  13  -1  16  -1
M  END
> <DATABASE_ID>
M2MDB001744

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]2([H])O[C@@]3([H])N([H])C4=C(N([H])[C@@]3([H])C([S-])=C2S[H])C(=O)N=C(N([H])[H])N4[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=NC1=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-3/t5-,6-,8+,10-,11-,16-,17-/m1/s1

> <INCHI_KEY>
WKSPNQYEWZEMMI-FEFZDOOUSA-K

> <FORMULA>
C19H23N8O13P2S2

> <MOLECULAR_WEIGHT>
697.509

> <EXACT_MASS>
697.030122266

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.449615878284334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5aR,8R,9aR)-2-amino-8-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-4-oxo-7-sulfanyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl]sulfanide

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-5.666506977154942

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.246575208225005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8179591344030643

> <JCHEM_PKA_STRONGEST_BASIC>
3.132676788375102

> <JCHEM_POLAR_SURFACE_AREA>
317.09999999999997

> <JCHEM_REFRACTIVITY>
158.902

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5aR,8R,9aR)-2-amino-8-{[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]methyl}-4-oxo-7-sulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl]sulfanide

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21346

> <GENERIC_NAME>
Molybdopterin cytosine dinucleotide

$$$$