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From isChemist

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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
Community
2,128
Routes Found
132.5 min
Total Duration
$0.39
Cost
Aug 4, 2026
Executed
Overall Metrics
Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.
Tier-0 validSolv-0[buyables-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
100.0%33.7%1.6%2.6%3.2%3.2%3.2%3.2%3.2%

n = 190 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[buyables-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 2100.0%55.6%16.7%16.7%16.7%16.7%16.7%16.7%16.7%18
depth 3100.0%50.0%0.0%4.2%8.3%8.3%8.3%8.3%8.3%24
depth 4100.0%30.8%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
depth 5100.0%38.5%0.0%3.8%3.8%3.8%3.8%3.8%3.8%26
depth 6100.0%23.1%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
depth 7100.0%50.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%18
depth 8100.0%7.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
depth 9100.0%55.6%0.0%0.0%0.0%0.0%0.0%0.0%0.0%9
depth 10100.0%7.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
depth 11100.0%16.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%12
depth 12100.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%4
depth 14100.0%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 • Linear
View:
Tier-0 validSolv-0[buyables-stock] fail
/ 25
Acceptable Route 1
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S
inchikey
QOTQVUISBLSOGZ-AKCHCHLHSA-N
not in stock
smiles
COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1
inchikey
CFHGBZLNZZVTAY-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O
inchikey
YOKXYYQCLOILNJ-AKCHCHLHSA-N
not in stock
smiles
C=CC[C@@H]1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(C=C)C(=O)OC(C)(C)C
inchikey
IWBKYIZRIHZKRE-RADWXHQJSA-N
smiles
C=C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1
inchikey
AKVNORBNQVPIBE-KUHUBIRLSA-N
smiles
C[C@H](c1ccccc1)N1C[C@@](C=O)(C(=O)OC(C)(C)C)CC1=O
inchikey
ADXGEHFKOULVLZ-ACJLOTCBSA-N
smiles
C[C@H](c1ccccc1)N1C[C@@](CO)(C(=O)OC(C)(C)C)CC1=O
inchikey
RAQZJNYHYDSRDQ-ACJLOTCBSA-N
smiles
C[C@H](c1ccccc1)N1CC(C(=O)OC(C)(C)C)CC1=O
inchikey
IOQMDTFCQWVPRM-PUODRLBUSA-N
smiles
C[C@H](c1ccccc1)N1CC(C(=O)O)CC1=O
inchikey
CFGKWSDAMXTRHE-BFHBGLAWSA-N
buyable information
vendorMcule
price$39.5/g
lead time7-21days
vendor page
Mcule$39.5/g
smiles
CC(C)(C)O
inchikey
DKGAVHZHDRPRBM-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
O=C(O)CC(O)(CC(=O)O)C(=O)O
inchikey
KRKNYBCHXYNGOX-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.78/g
lead time7-21days
vendor page
Mcule$0.78/g
smiles
[Li][CH2]CCC
inchikey
MZRVEZGGRBJDDB-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$1.0/g
LabNet$1.0/g
smiles
C=CCBr
inchikey
BHELZAPQIKSEDF-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
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.
Prediction
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S
inchikey
QOTQVUISBLSOGZ-AKCHCHLHSA-N
not in stock
smiles
COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1
inchikey
CFHGBZLNZZVTAY-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O
inchikey
YOKXYYQCLOILNJ-AKCHCHLHSA-N
not in stock
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
not in stock
smiles
COC(=O)[C@H]1CC=C[C@]1(CN[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
inchikey
ZKHKTDVKOAUTRW-QLVMHMETSA-N
not 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
not in stock
smiles
CC(C)(C)O
inchikey
DKGAVHZHDRPRBM-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
C[C@@H](NC[C@]1(C#N)C=CC[C@@H]1C(=O)Cl)c1ccccc1
inchikey
DKWODCVOBRQCLD-XNRPHZJLSA-N
not in stock
smiles
O=C(Cl)C(=O)Cl
inchikey
CTSLXHKWHWQRSH-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$1.0/g
smiles
C[C@@H](NC[C@]1(C#N)C=CC[C@@H]1C(=O)O)c1ccccc1
inchikey
PDQJIEBJKAFLHP-XNRPHZJLSA-N
not in stock
smiles
O=S(=O)(O)O
inchikey
QAOWNCQODCNURD-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$1.0/g
smiles
CO
inchikey
OKKJLVBELUTLKV-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$5.0/g
vendor page
SigmAld$5.0/g
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:matchextension