Mrv1652309182008242D
48 50 0 0 1 0 999 V2000
-0.0980 -6.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7654 -5.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 -7.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4329 -6.3885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1779 -7.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1320 -7.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8437 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1009 -10.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5582 -10.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2726 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9871 -10.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5298 -9.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2726 -9.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5298 -8.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9587 -8.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2443 -7.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8153 -7.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9423 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5298 -6.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1173 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2443 -7.1295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9588 -6.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1009 -6.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 -6.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 -6.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 -5.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 -7.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 -5.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 -7.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 -6.7170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 -6.7170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 -6.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 -7.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -8.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 -8.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 -8.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 -9.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 -6.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 -6.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 -5.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -6.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 -7.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 -5.4662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 -6.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 -7.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 -7.5106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 -6.2731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 -10.4296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
13 10 1 0 0 0 0
10 9 1 0 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
16 14 1 0 0 0 0
13 12 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
21 19 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
32 25 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005096
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS
> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
> <INCHI_KEY>
RGJOEKWQDUBAIZ-IBOSZNHHSA-N
> <FORMULA>
C21H36N7O16P3S
> <MOLECULAR_WEIGHT>
767.534
> <EXACT_MASS>
767.115208365
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
84
> <JCHEM_AVERAGE_POLARIZABILITY>
68.20958886884063
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.61
> <JCHEM_LOGP>
-5.722226670490722
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207321011595
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787810970073
> <JCHEM_PKA_STRONGEST_BASIC>
4.006052953653217
> <JCHEM_POLAR_SURFACE_AREA>
346.5599999999999
> <JCHEM_REFRACTIVITY>
162.74019999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
coenzyme A
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005096
> <GENERIC_NAME>
Coenzyme A
$$$$