Mrv0541 10101211202D
54 60 0 0 0 0 999 V2000
0.9475 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -1.2928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2356 1.3805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4599 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 -2.3728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4509 2.4604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2841 -1.5478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4509 1.6354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4599 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 -4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -2.6277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2356 2.7154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9690 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7041 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4185 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -4.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 -4.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7041 4.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -3.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 -2.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 2.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 -5.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2064 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -1.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 -0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7205 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 0.9119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.7042 -0.8242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 1.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 -2.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 2.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 -1.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 1.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -3.2111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 3.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
11 5 1 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
12 10 1 0 0 0 0
13 7 2 0 0 0 0
14 8 2 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
21 19 2 0 0 0 0
22 20 2 0 0 0 0
23 3 2 0 0 0 0
23 7 1 0 0 0 0
24 4 2 0 0 0 0
24 8 1 0 0 0 0
25 13 1 0 0 0 0
25 19 1 0 0 0 0
26 14 1 0 0 0 0
26 20 1 0 0 0 0
27 15 2 0 0 0 0
27 19 1 0 0 0 0
28 16 2 0 0 0 0
28 20 1 0 0 0 0
29 3 1 0 0 0 0
29 13 1 0 0 0 0
17 29 1 6 0 0 0
30 4 1 0 0 0 0
30 14 1 0 0 0 0
18 30 1 6 0 0 0
9 31 1 1 0 0 0
10 32 1 1 0 0 0
33 15 1 0 0 0 0
34 16 1 0 0 0 0
39 1 1 0 0 0 0
40 2 1 0 0 0 0
41 5 1 0 0 0 0
41 17 1 0 0 0 0
42 6 1 0 0 0 0
42 18 1 0 0 0 0
43 11 1 0 0 0 0
44 12 1 0 0 0 0
45 35 1 0 0 0 0
45 36 2 0 0 0 0
45 39 1 0 0 0 0
45 44 1 0 0 0 0
46 37 1 0 0 0 0
46 38 2 0 0 0 0
46 40 1 0 0 0 0
46 43 1 0 0 0 0
5 47 1 1 0 0 0
6 48 1 1 0 0 0
9 49 1 6 0 0 0
10 50 1 6 0 0 0
11 51 1 6 0 0 0
12 52 1 6 0 0 0
17 53 1 1 0 0 0
18 54 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB003567
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@]12COP(O)(=O)O[C@]3([H])[C@@]([H])(COP(O)(=O)O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(O2)N1C=NC2=C1NC(=N)N=C2O)O[C@@]([H])(N1C=NC2=C1NC(=N)N=C2O)[C@]3([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
> <INCHI_KEY>
PKFDLKSEZWEFGL-MHARETSRSA-N
> <FORMULA>
C20H24N10O14P2
> <MOLECULAR_WEIGHT>
690.4107
> <EXACT_MASS>
690.09486855
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
60.01158460939246
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8,17-bis(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ⁵,12λ⁵-diphosphatricyclo[13.3.0.0⁶,¹⁰]octadecane-3,12-dione
> <ALOGPS_LOGP>
-1.04
> <JCHEM_LOGP>
-3.4712854512254188
> <ALOGPS_LOGS>
-2.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.1058773401843034
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5313246301930614
> <JCHEM_PKA_STRONGEST_BASIC>
5.183061397160955
> <JCHEM_POLAR_SURFACE_AREA>
343.02000000000004
> <JCHEM_REFRACTIVITY>
164.59220000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cyclic di-GMP
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23177
> <GENERIC_NAME>
Cyclic di-3',5'-guanylate
$$$$