BDS
Mrv0541 02231216002D
30 33 0 0 0 0 999 V2000
0.2728 0.1643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9873 -0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 -1.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 0.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 1.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 2.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 2.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 2.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 2.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6858 1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 1.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 1.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4417 -0.2482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1561 0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 0.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4417 -1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -2.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5851 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 -2.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 -1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 -1.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5851 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 0.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4417 0.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 6 0 0 0
1 15 1 0 0 0 0
1 29 1 1 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
15 19 1 1 0 0 0
15 30 1 1 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
M END
> <DATABASE_ID>
DB02154
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@](CC1=CC=C2OCOC2=C1)(C(O)=O)[C@]([H])(CC1=CC=C2OCOC2=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
> <INCHI_KEY>
InChIKey=FFYBYVPVYLMLAR-KBPBESRZSA-N
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
38.21198701131381
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
386.100167552
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C20H18O8
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butanedioic acid
> <ALOGPS_LOGP>
1.96
> <JCHEM_LOGP>
3.0907017999999993
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MASS>
386.3521
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.209954645870352
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.239218768913591
> <JCHEM_PKA_STRONGEST_BASIC>
-4.440380823378936
> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002
> <JCHEM_REFRACTIVITY>
93.61180000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butanedioic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB02154
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid
$$$$