SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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

AiZynthFinder Retro* (High)onuspto-190

Part of the AiZynthFinder algorithm family
Verified
2,803
Routes Found
421.2 min
Total Duration
$1.25
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
36.8%0.5%1.1%1.6%1.6%1.6%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%5.6%5.6%11.1%11.1%11.1%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
442.3%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
634.6%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%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
823.1%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
933.3%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 21 • Length: 5 steps • Convergent
View:
Unsolved
/ 21
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
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](NC[C@]1(C(=O)OC(C)(C)C)C=CC[C@@H]1C#N)c1ccccc1
inchikey
ZHZDAODWLSPRRZ-WRWLIDTKSA-N
smiles
C[C@@H](N)c1ccccc1
inchikey
RQEUFEKYXDPUSK-SSDOTTSWSA-N
buyable information
vendormcule
price$0.67/g
lead time7-21days
vendor page
in stock
smiles
CC(C)(C)OC(=O)[C@@]1(C=O)C=CC[C@@H]1C#N
inchikey
QKFJNQNEYSSSSO-BXKDBHETSA-N
smiles
N#C[C@H]1CC=C[C@]1(C=O)C(=O)O
inchikey
BQSVWTSQQALEIF-HTRCEHHLSA-N
smiles
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
inchikey
DYHSDKLCOJIUFX-UHFFFAOYSA-N
buyable information
vendoremolecules
price$1.0/g
vendor page
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
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