Mrv1652303202019012D
13 13 0 0 1 0 999 V2000
1.8098 1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 0.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0953 0.2233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0953 -0.6017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 -0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 -0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -1.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
4 5 1 6 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 7 2 0 0 0 0
10 9 1 0 0 0 0
11 8 2 0 0 0 0
12 10 2 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00805
> <DATABASE_NAME>
YMDB
> <SMILES>
N[C@H](CC1=CC=C(O)C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
> <INCHI_KEY>
OUYCCCASQSFEME-MRVPVSSYSA-N
> <FORMULA>
C9H11NO3
> <MOLECULAR_WEIGHT>
181.1885
> <EXACT_MASS>
181.073893223
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
18.05508871589717
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid
> <ALOGPS_LOGP>
-2.39
> <JCHEM_LOGP>
-1.4885940366836234
> <ALOGPS_LOGS>
-1.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.792157836784154
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533611
> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795
> <JCHEM_POLAR_SURFACE_AREA>
83.55
> <JCHEM_REFRACTIVITY>
47.09720000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(.+-.)-tyrosine
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00805
> <GENERIC_NAME>
D-Tyrosine
> <SYNONYMS>
(-)-a-Amino-p-hydroxyhydrocinnamate; (-)-a-Amino-p-hydroxyhydrocinnamic acid; (-)-alpha-Amino-p-hydroxyhydrocinnamate; (-)-alpha-Amino-p-hydroxyhydrocinnamic acid; (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid; (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (R)-3-(p-Hydroxyphenyl)alanine; (S)-(-)-Tyrosine; (S)-2-Amino-3-(p-hydroxyphenyl)propionate; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; (S)-a-amino-4-hydroxy-Benzenepropanoate; (S)-a-amino-4-hydroxy-Benzenepropanoic acid; (S)-a-Amino-4-hydroxybenzenepropanoate; (S)-a-Amino-4-hydroxybenzenepropanoic acid; (S)-alpha-amino-4-hydroxy-Benzenepropanoate; (S)-alpha-amino-4-hydroxy-Benzenepropanoic acid; (S)-alpha-Amino-4-hydroxybenzenepropanoate; (S)-alpha-Amino-4-hydroxybenzenepropanoic acid; (S)-Tyrosine; 3-(4-Hydroxyphenyl)-L-alanine; 4-hydroxy-L-Phenylalanine; Benzenepropanoate; Benzenepropanoic acid; D-Tyrosin; D-Tyrosine; L-p-Tyrosine; L-tyrosine; p-Tyrosine; Tyr; Tyrosine
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