Mrv1533007131513482D
38 40 0 0 1 0 999 V2000
1.4869 -1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -0.7470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2013 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 -0.3345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2013 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -0.3345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3710 -0.7470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4869 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 -0.7470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0855 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 0.4905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5144 0.4905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -1.5720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 1.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 1.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 -1.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -0.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 1.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 1.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 1.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9874 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -1.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 0.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 0.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 -1.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -1.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
7 1 1 6 0 0 0
8 5 1 0 0 0 0
8 7 1 0 0 0 0
9 6 2 0 0 0 0
10 7 1 0 0 0 0
11 8 2 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
16 12 1 0 0 0 0
17 10 1 0 0 0 0
17 14 1 0 0 0 0
18 13 2 0 0 0 0
18 15 1 0 0 0 0
19 12 2 0 0 0 0
20 13 1 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
22 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 2 0 0 0 0
24 2 1 0 0 0 0
24 3 1 0 0 0 0
15 24 1 6 0 0 0
25 9 1 0 0 0 0
26 16 2 0 0 0 0
17 27 1 6 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
30 20 2 0 0 0 0
31 21 1 0 0 0 0
22 32 1 6 0 0 0
7 34 1 1 0 0 0
10 35 1 6 0 0 0
14 36 1 6 0 0 0
15 37 1 1 0 0 0
17 38 1 1 0 0 0
M END
> <DATABASE_ID>
FDB007474
> <DATABASE_NAME>
foodb
> <SMILES>
O.[H][C@]1(C)C2=C(C(O)=CC=C2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])[C@@]([H])(O)[C@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
> <INCHI_KEY>
XQTWDDCIUJNLTR-CVHRZJFOSA-N
> <FORMULA>
C22H26N2O9
> <MOLECULAR_WEIGHT>
462.455
> <EXACT_MASS>
462.163830425
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
43.2070733757908
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrate
> <ALOGPS_LOGP>
0.13
> <JCHEM_LOGP>
-5.219303978494502
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
1.6410315317430682
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7224942559404264
> <JCHEM_PKA_STRONGEST_BASIC>
13.835224252857259
> <JCHEM_POLAR_SURFACE_AREA>
182.61
> <JCHEM_REFRACTIVITY>
124.82849999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α-doxycycline hydrate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007474
> <GENERIC_NAME>
Invertin
$$$$