Mrv1533006041517142D
30 33 0 0 1 0 999 V2000
13.5844 -8.6661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.9965 -9.5014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.5774 -9.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2874 -9.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8759 -9.9001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2804 -10.7285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8723 -10.7251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1472 -9.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9827 -11.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1402 -11.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4421 -9.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6986 -10.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4387 -10.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7289 -9.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7289 -11.1236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0155 -9.8932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7219 -8.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0155 -10.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3072 -11.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5617 -11.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5290 -10.7424 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.5290 -9.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5290 -11.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3594 -10.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8759 -9.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8723 -11.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2804 -11.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5316 -8.6249 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0
15.6435 -8.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5316 -7.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
3 4 2 0 0 0 0
11 13 2 0 0 0 0
16 18 2 0 0 0 0
6 20 1 0 0 0 0
12 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
7 20 1 0 0 0 0
5 25 1 6 0 0 0
7 26 1 6 0 0 0
6 27 1 6 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB004259
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]2([H])NC3=C(N[C@@]2([H])C2=C1S[Mo](=O)(=O)S2)C(=O)N=C(N)N3
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1
> <INCHI_KEY>
HDAJUGGARUFROU-JSUDGWJLSA-L
> <FORMULA>
C10H12MoN5O8PS2
> <MOLECULAR_WEIGHT>
521.28
> <EXACT_MASS>
522.891897
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
37.28278667792578
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),5,11(15)-trien-16-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-0.77
> <JCHEM_LOGP>
-1.9963685916517877
> <ALOGPS_LOGS>
-1.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.229919592706022
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3227783312405723
> <JCHEM_PKA_STRONGEST_BASIC>
0.5832968358096062
> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996
> <JCHEM_REFRACTIVITY>
99.85409999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.51e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),5,11(15)-trien-16-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23777
> <GENERIC_NAME>
L-Lysyl-tRNA
$$$$