Mrv1652305271900032D
17 17 0 0 1 0 999 V2000
2.3194 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -0.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8994 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 -0.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7926 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6505 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
8 12 1 1 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01565
> <DATABASE_NAME>
YMDB
> <SMILES>
CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
> <INCHI_KEY>
MYYIAHXIVFADCU-QMMMGPOBSA-N
> <FORMULA>
C10H16N4O3
> <MOLECULAR_WEIGHT>
240.259
> <EXACT_MASS>
240.122240398
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
24.30257648493638
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
> <ALOGPS_LOGP>
-2.95
> <JCHEM_LOGP>
-4.26466129830276
> <ALOGPS_LOGS>
-1.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.7461992021571
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4429691588256897
> <JCHEM_PKA_STRONGEST_BASIC>
9.125526276418753
> <JCHEM_POLAR_SURFACE_AREA>
110.24
> <JCHEM_REFRACTIVITY>
60.458600000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
anserine
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01565
> <GENERIC_NAME>
Anserine
> <SYNONYMS>
b-Alanyl-3-methyl-L-histidine; b-Alanyl-N(pai)-methyl-L-histidine; Balanine; Beta Alanyl 3 methylhistidine; beta-Alanyl-3-methyl-L-histidine; Beta-Alanyl-3-methylhistidine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-histidine; L-N-beta-Alanyl-3-methyl-histidine; N-b-Alanyl-3-methyl-L-histidine; N-beta-Alanyl-3-methyl-L-histidine; Ophidine; β-alanyl-3-methyl-L-histidine; β-alanyl-N(pai)-methyl-L-histidine
$$$$