Mrv0541 02251200262D
71 74 0 0 1 0 999 V2000
-22.4215 8.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.2925 7.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.5223 7.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3933 6.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6231 6.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.4942 5.4221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.7591 5.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0240 5.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3321 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5970 5.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9051 4.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1700 5.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4782 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5214 3.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7431 5.1973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-14.0512 4.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3161 5.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6242 4.6731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8891 5.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8459 5.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1972 4.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4621 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7703 4.5233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0351 4.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9919 5.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3433 4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3865 3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6082 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2337 4.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9827 5.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8731 5.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 4.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 5.1224 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.0716 4.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 5.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 5.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 5.0475 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 4.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 5.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 4.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 4.5233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1300 4.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 4.1777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0603 3.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 2.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 3.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4983 3.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 3.4760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.9728 4.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5642 2.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 3.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 4.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 3.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 3.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 4.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6624 4.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4489 5.7096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 6.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 6.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 5.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 5.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.8882 4.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7031 4.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0776 4.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.8924 4.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.0448 6.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0784 4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 5.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 3.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 3.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
6 5 1 1 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
42 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
49 52 2 0 0 0 0
44 53 1 1 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
53 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
7 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
6 65 1 0 0 0 0
65 66 2 0 0 0 0
6 67 1 6 0 0 0
26 68 1 6 0 0 0
42 69 1 6 0 0 0
44 70 1 6 0 0 0
47 71 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027896
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCC1CCC(=O)[C@@]1([H])CC=CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t23?,24-,26+,30?,31-,32-,36+/m0/s1
> <INCHI_KEY>
VWFUYQVGVAEVNH-BTFWWZQISA-N
> <FORMULA>
C37H60N7O18P3S
> <MOLECULAR_WEIGHT>
1015.895
> <EXACT_MASS>
1015.292838377
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
97.26105077629332
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({6-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]hexanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
-2.5592796179663555
> <ALOGPS_LOGS>
-2.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.833404517617852
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
380.69999999999993
> <JCHEM_REFRACTIVITY>
236.52480000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({6-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]hexanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027896
> <GENERIC_NAME>
OPC6-CoA
$$$$