Mrv1652304032018452D
17 17 0 0 0 0 999 V2000
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 3.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 4.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 5.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 4.4143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
5 2 2 0 0 0 0
6 1 1 0 0 0 0
7 3 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
11 2 1 0 0 0 0
11 4 2 0 0 0 0
12 4 1 0 0 0 0
12 5 1 0 0 0 0
13 7 1 4 0 0 0
13 8 2 0 0 0 0
14 8 1 0 0 0 0
15 9 2 0 0 0 0
16 9 1 0 0 0 0
17 3 1 0 0 0 0
M END
> <DATABASE_ID>
FDB098205
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)
> <INCHI_KEY>
MAJYPBAJPNUFPV-UHFFFAOYSA-N
> <FORMULA>
C9H14N4O3S
> <MOLECULAR_WEIGHT>
258.297
> <EXACT_MASS>
258.078661024
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
25.34892433807925
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid
> <ALOGPS_LOGP>
-2.31
> <JCHEM_LOGP>
-4.9242718630007225
> <ALOGPS_LOGS>
-2.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.943302443332676
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0429303626073803
> <JCHEM_PKA_STRONGEST_BASIC>
9.421065027629218
> <JCHEM_POLAR_SURFACE_AREA>
124.59000000000002
> <JCHEM_REFRACTIVITY>
63.6044
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-sulfanylpropanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB098205
> <GENERIC_NAME>
Histidinyl-Cysteine
$$$$