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From isChemist

Essays and software that make better scientific questions possible.

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  5. AiZynthFinder MCTS (High) on uspto-190
Target 1 of 190

AiZynthFinder MCTS (High)onuspto-190

Part of the AiZynthFinder algorithm family
Verified
2,118
Routes Found
132.5 min
Total Duration
$0.39
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
33.7%1.6%2.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%

n = 190 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
255.6%16.7%16.7%16.7%16.7%16.7%16.7%16.7%16.7%16.7%16.7%16.7%16.7%18
350.0%0.0%4.2%4.2%4.2%4.2%4.2%4.2%4.2%4.2%4.2%4.2%4.2%24
430.8%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
538.5%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
623.1%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
750.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%18
87.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
955.6%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%9
107.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
1116.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%12
120.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%4
140.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%1

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

USPTO-001/190

7 stepsLinearHas Acceptable Routes

SMILES

C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S

InChiKey

QOTQVUISBLSOGZ-AKCHCHLHSA-N

Prediction Route
Rank 12 • Length: 6 steps • Convergent
View:
Unsolved
/ 25
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S
inchikey
QOTQVUISBLSOGZ-AKCHCHLHSA-N
smiles
ClCCl
inchikey
YMWUJEATGCHHMB-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$13.0/g
in stock
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)O)C=CC[C@@H]2C1=S
inchikey
LDNLWQIOUBVESF-AXAPSJFSSA-N
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(c3ccccc3)c3ccccc3)C=CC[C@@H]2C1=S
inchikey
FNWLLGACQNRZKP-PRNYMFJNSA-N
smiles
COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1
inchikey
CFHGBZLNZZVTAY-UHFFFAOYSA-N
buyable information
vendoremolecules
price$1.0/g
vendor page
in stock
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(c3ccccc3)c3ccccc3)C=CC[C@@H]2C1=O
inchikey
VHJYBGSWCOSTLP-PRNYMFJNSA-N
smiles
[N-]=[N+]=C(c1ccccc1)c1ccccc1
inchikey
ITLHXEGAYQFOHJ-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$4.0/g
in stock
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)O)C=CC[C@@H]2C1=O
inchikey
LKKDEOYLMLJERA-AXAPSJFSSA-N
smiles
CCOC(=O)[C@@]12C=CC[C@@H]1C(=O)N([C@H](C)c1ccccc1)C2
inchikey
LBXMVPNPGMXLAY-DDUZABMNSA-N
smiles
O
inchikey
XLYOFNOQVPJJNP-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$76.0/g
vendor page
in stock
smiles
CCO
inchikey
LFQSCWFLJHTTHZ-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$14.0/g
vendor page
in stock
smiles
C[C@H](c1ccccc1)N1C[C@]2(C#N)C=CC[C@@H]2C1=O
inchikey
WMVWOHUTBSGECC-XNRPHZJLSA-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