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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 1 • 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
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O
inchikey
YOKXYYQCLOILNJ-AKCHCHLHSA-N
smiles
C[C@@H](NC[C@]1(C(=O)OC(C)(C)C)C=CC[C@@H]1C(=O)O)c1ccccc1
inchikey
XZQCGRLVLACNSF-AKCHCHLHSA-N
smiles
COC(=O)[C@H]1CC=C[C@]1(CN[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
inchikey
ZKHKTDVKOAUTRW-QLVMHMETSA-N
smiles
CO
inchikey
OKKJLVBELUTLKV-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$5.0/g
vendor page
in stock
smiles
C[C@@H](NC[C@]1(C(=O)OC(C)(C)C)C=CC[C@@H]1C(=O)Cl)c1ccccc1
inchikey
CSTRKYBXZNCKIV-AKCHCHLHSA-N
smiles
CC(C)(C)O
inchikey
DKGAVHZHDRPRBM-UHFFFAOYSA-N
buyable information
vendoremolecules
price$1.0/g
vendor page
in stock
smiles
O=S(=O)(O)O
inchikey
QAOWNCQODCNURD-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
in stock
smiles
C[C@@H](NC[C@]1(C#N)C=CC[C@@H]1C(=O)Cl)c1ccccc1
inchikey
DKWODCVOBRQCLD-XNRPHZJLSA-N
smiles
O=C(Cl)C(=O)Cl
inchikey
CTSLXHKWHWQRSH-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
in stock
smiles
C[C@@H](NC[C@]1(C#N)C=CC[C@@H]1C(=O)O)c1ccccc1
inchikey
PDQJIEBJKAFLHP-XNRPHZJLSA-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
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