Mrv0541 02251204162D
69 72 0 0 1 0 999 V2000
-12.5901 7.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3568 7.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0040 6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7707 7.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4179 6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1846 7.0921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.8817 6.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5167 7.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2121 7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3888 7.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8621 8.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.9345 5.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2479 5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3007 4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6141 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6669 3.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8747 4.4554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-14.1881 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4487 4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7621 3.9066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0227 4.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9699 5.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3361 3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5967 4.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9101 3.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1707 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1178 4.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4841 3.6321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5369 2.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7447 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3787 3.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1106 4.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0052 4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 3.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 4.2725 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 3.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9451 5.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8398 4.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1532 4.1810 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.6106 3.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 4.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 3.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 3.6321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2670 3.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 3.2716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2127 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 1.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0071 2.8078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6543 2.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 2.6008 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 3.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 1.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1876 2.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0690 3.3051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 2.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 2.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 4.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 5.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7067 5.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 4.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 4.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.5945 7.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6711 4.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 4.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 2.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 2.7525 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
6 10 1 0 0 0 0
10 11 2 0 0 0 0
7 12 1 0 0 0 0
13 12 1 4 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
44 49 1 0 0 0 0
49 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
51 54 2 0 0 0 0
46 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
55 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
58 63 1 0 0 0 0
63 64 1 0 0 0 0
6 65 1 6 0 0 0
28 66 1 6 0 0 0
44 67 1 6 0 0 0
46 68 1 6 0 0 0
49 69 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027902
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C=CCC1CCC(=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/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t21?,22-,24+,28?,29-,30-,34+/m0/s1
> <INCHI_KEY>
QSAQFDYWYNLXEC-PZBBUNAWSA-N
> <FORMULA>
C35H54N7O18P3S
> <MOLECULAR_WEIGHT>
985.826
> <EXACT_MASS>
985.245888185
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
91.98214363717298
> <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-({4-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]but-2-enoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
-3.217260124966354
> <ALOGPS_LOGS>
-2.70
> <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>
380.6999999999999
> <JCHEM_REFRACTIVITY>
228.41610000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e+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-({4-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]but-2-enoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027902
> <GENERIC_NAME>
trans-2-Enoyl-OPC4-CoA
$$$$