AiZynthFinder MCTS (High)onmkt-lin-500

Part of the AiZynthFinder algorithm family

Community

7,894

Routes Found

173.2 min

Total Duration

$0.52

Cost

Overall Metrics

Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.

Tier-0 valid	Solv-0[buyables-stock]	Top-1	Top-3	Top-5	Top-10	Top-20	Top-50	Top-100
100.0%	98.4%	17.4%	24.0%	30.0%	33.4%	35.0%	35.0%	35.0%

n = 500 targets

Metrics by Benchmark Stratum

Target-level performance using RetroCast's exact reported strata.

Stratum	Tier-0 valid	Solv-0[buyables-stock]	Top-1	Top-3	Top-5	Top-10	Top-20	Top-50	Top-100	n
depth 2	100.0%	100.0%	50.0%	64.0%	72.0%	78.0%	82.0%	82.0%	82.0%	100
depth 3	100.0%	99.0%	13.0%	22.0%	35.0%	41.0%	43.0%	43.0%	43.0%	100
depth 4	100.0%	99.0%	11.0%	17.0%	22.0%	23.0%	23.0%	23.0%	23.0%	100
depth 5	100.0%	98.0%	9.0%	11.0%	13.0%	16.0%	17.0%	17.0%	17.0%	100
depth 6	100.0%	96.0%	4.0%	6.0%	8.0%	9.0%	10.0%	10.0%	10.0%	100

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

Target 1 of 500

Only with predictions

n5-00022

6 stepsLinearHas Acceptable Routes

SMILES

COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C

InChiKey

HMTKDIMDUAJTBJ-UHFFFAOYSA-N

Prediction Route

Rank 1 • Length: 0 steps • Linear

View:

Tier-0 validSolv-0[buyables-stock] fail

Prediction:

legend:in stockavailable molecule