SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. AiZynthFinder MCTS on ref-lin-600
Target 1 of 600

AiZynthFinder MCTSonref-lin-600

Part of the AiZynthFinder algorithm family
Verified
5,630
Routes Found
82.1 min
Total Duration
$0.24
Cost
Dec 2, 2025
Executed
Overall Metrics
Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.
SolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000
82.8%10.2%14.0%16.8%18.8%20.5%21.5%21.8%22.0%22.0%22.0%22.0%22.0%

n = 600 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
296.0%43.0%55.0%59.0%64.0%64.0%66.0%68.0%69.0%69.0%69.0%69.0%69.0%100
392.0%12.0%18.0%25.0%29.0%35.0%38.0%38.0%38.0%38.0%38.0%38.0%38.0%100
481.0%3.0%8.0%12.0%12.0%13.0%14.0%14.0%14.0%14.0%14.0%14.0%14.0%100
585.0%3.0%3.0%5.0%7.0%9.0%9.0%9.0%9.0%9.0%9.0%9.0%9.0%100
676.0%0.0%0.0%0.0%1.0%2.0%2.0%2.0%2.0%2.0%2.0%2.0%2.0%100
767.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%100

Confidence intervals available on hover. Reliability indicators show LOW_N (insufficient samples) or EXTREME_P (value near boundary).

n5-00015

7 stepsLinearHas Acceptable Routes

SMILES

c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1

InChiKey

GMOSJDXQORTJOO-UHFFFAOYSA-N

Prediction Route
Rank 4 • Length: 6 steps • Convergent
View:
Unsolved
/ 6
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
smiles
C#Cc1ccccc1
inchikey
UEXCJVNBTNXOEH-UHFFFAOYSA-N
in stock
smiles
Nc1nc(-c2ccco2)c(-c2ccncn2)cc1I
inchikey
JZMPTYHKHQLQBE-UHFFFAOYSA-N
smiles
Nc1nc(-c2ccco2)c(-c2cc(Cl)ncn2)cc1I
inchikey
OYYYDUWCTLOZCW-UHFFFAOYSA-N
smiles
Clc1cc(Cl)ncn1
inchikey
XJPZKYIHCLDXST-UHFFFAOYSA-N
in stock
smiles
Nc1nc(-c2ccco2)c(B(O)O)cc1I
inchikey
FBQJZJQMFZVSBI-UHFFFAOYSA-N
smiles
CC(C)OB(OC(C)C)OC(C)C
inchikey
NHDIQVFFNDKAQU-UHFFFAOYSA-N
in stock
smiles
Nc1nc(-c2ccco2)c(Br)cc1I
inchikey
OICZBHRBKUZIGS-UHFFFAOYSA-N
smiles
O=C1CCC(=O)N1Br
inchikey
PCLIMKBDDGJMGD-UHFFFAOYSA-N
in stock
smiles
Nc1nc(-c2ccco2)ccc1I
inchikey
VSSXRZQTTKDDCT-UHFFFAOYSA-N
smiles
OB(O)c1ccco1
inchikey
PZJSZBJLOWMDRG-UHFFFAOYSA-N
in stock
smiles
Nc1nc(Br)ccc1I
inchikey
HHQGRKKBXXFFFZ-UHFFFAOYSA-N
React Flow
Press enter or space to select a node. You can then use the arrow keys to move the node around. Press delete to remove it and escape to cancel.
Press enter or space to select an edge. You can then press delete to remove it or escape to cancel.
legend:in stockavailable molecule