Mrv1652304032007112D
34 37 0 0 1 0 999 V2000
-1.4289 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.3397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.3397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.7522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -0.7522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
1 2 1 0 0 0 0
2 27 2 0 0 0 0
3 11 1 0 0 0 0
3 31 1 1 0 0 0
3 4 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 1 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
6 16 1 0 0 0 0
5 7 1 0 0 0 0
7 32 1 1 0 0 0
7 8 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
9 23 2 0 0 0 0
7 10 1 0 0 0 0
10 1 1 0 0 0 0
10 34 1 1 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 1 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
14 19 1 0 0 0 0
14 17 2 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
17 22 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
M END
> <DATABASE_ID>
BMDB0063640
> <DATABASE_NAME>
bmdb
> <SMILES>
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
> <INCHI_KEY>
OFVLGDICTFRJMM-WESIUVDSSA-N
> <FORMULA>
C22H24N2O8
> <MOLECULAR_WEIGHT>
444.4346
> <EXACT_MASS>
444.153265754
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
42.897711206387584
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
> <ALOGPS_LOGP>
-0.56
> <JCHEM_LOGP>
-3.4722906975223595
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.605245345877575
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9185580483770153
> <JCHEM_PKA_STRONGEST_BASIC>
8.191513595187935
> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998
> <JCHEM_REFRACTIVITY>
114.1883
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetracycline
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0063640
> <GENERIC_NAME>
Tetracycline
$$$$