Question: What chemical compound do we know whose canonical SMILES is C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N and whose Reaxys registry number is 100781 ?
Choices:
folic acid
L-Arginine
L-Valine
palmitic acid
capric acid
L-alanine
cis-oleic acid
sucrose
thiamine ion
L-Leucine
Program:
function: FindAll
function: FilterStr
dependencies: 0
inputs: canonical SMILES
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
function: FilterConcept
dependencies: 1
inputs: chemical compound
function: FindAll
function: FilterStr
dependencies: 3
inputs: Reaxys registry number
100781
function: FilterConcept
dependencies: 4
inputs: chemical compound
function: And
dependencies: 2
5
function: What
dependencies: 6
SPARQL: SELECT DISTINCT ?e WHERE { ?e <pred:instance_of> ?c . ?c <pred:name> "chemical compound" . ?e <canonical_SMILES> ?pv . ?pv <pred:value> "C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N" . ?e <Reaxys_registry_number> ?pv_1 . ?pv_1 <pred:value> "100781" .  }
Answer: folic acid