3GV
Mrv0541 02241213102D
17 18 0 0 0 0 999 V2000
1.1034 1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 0.1006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7612 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 0.8852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8007 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 1.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 0.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 0.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5186 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1074 1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
2 4 1 0 0 0 0
3 2 1 0 0 0 0
4 10 1 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
6 5 1 0 0 0 0
6 17 1 6 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
9 7 2 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 11 1 0 0 0 0
13 14 2 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
M END
> <DATABASE_ID>
DB07057
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@]1(CN(C(=O)C1)C1=C(O)C=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1
> <INCHI_KEY>
InChIKey=FPQOSKXLHCTVED-ZETCQYMHSA-N
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
21.433775500003215
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
221.068807845
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C11H11NO4
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
> <ALOGPS_LOGP>
0.72
> <JCHEM_LOGP>
0.3771118676666665
> <ALOGPS_LOGS>
-1.15
> <JCHEM_MASS>
221.2093
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.72169212271603
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.816629173375312
> <JCHEM_PKA_STRONGEST_BASIC>
-4.197257386656197
> <JCHEM_POLAR_SURFACE_AREA>
77.84
> <JCHEM_REFRACTIVITY>
54.99900000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.58e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB07057
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
$$$$