Mrv1652306172222222D
19 19 0 0 1 0 999 V2000
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 6 1 0 0 0 0
12 10 1 0 0 0 0
10 13 1 6 0 0 0
14 6 1 4 0 0 0
14 12 2 0 0 0 0
15 11 2 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 7 1 0 0 0 0
18 8 1 0 0 0 0
10 19 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0056300
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(CSCC1=CC=CC=C1)C(O)=NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3S/c13-10(12(17)14-6-11(15)16)8-18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
> <INCHI_KEY>
JBOHJUDJUVTRCF-JTQLQIEISA-N
> <FORMULA>
C12H16N2O3S
> <MOLECULAR_WEIGHT>
268.33
> <EXACT_MASS>
268.088163557
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
27.75602548577514
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(2R)-2-amino-3-(benzylsulfanyl)-1-hydroxypropylidene]amino}acetic acid
> <JCHEM_LOGP>
-1.3570445593844915
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.106892577662349
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.282493608645812
> <JCHEM_PKA_STRONGEST_BASIC>
9.205817466968835
> <JCHEM_POLAR_SURFACE_AREA>
95.91
> <JCHEM_REFRACTIVITY>
70.86160000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R)-2-amino-3-(benzylsulfanyl)-1-hydroxypropylidene]amino}acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$