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From isChemist

Essays and software that make better scientific questions possible.

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  5. DMS Explorer XL on ref-lin-600
Target 1 of 600

DMS Explorer XLonref-lin-600

Part of the DirectMultiStep algorithm family
Community
17,757
Routes Found
185.2 min
Total Duration
$3.98
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[n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
100.0%76.8%31.5%40.8%43.7%45.2%45.3%45.5%45.5%

n = 600 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 2100.0%94.0%49.0%62.0%64.0%66.0%67.0%68.0%68.0%100
depth 3100.0%80.0%30.0%49.0%53.0%53.0%53.0%53.0%53.0%100
depth 4100.0%73.0%26.0%33.0%36.0%39.0%39.0%39.0%39.0%100
depth 5100.0%82.0%37.0%42.0%45.0%46.0%46.0%46.0%46.0%100
depth 6100.0%65.0%26.0%30.0%31.0%33.0%33.0%33.0%33.0%100
depth 7100.0%67.0%21.0%29.0%33.0%34.0%34.0%34.0%34.0%100

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

n5-00015

7 stepsLinearHas Acceptable Routes

SMILES

c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1

InChiKey

GMOSJDXQORTJOO-UHFFFAOYSA-N

Prediction Route
Rank 1 • Length: 2 steps • Linear
View:
Tier-0 validSolv-0[n5-stock] fail
/ 48
Acceptable Route 1
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
not in stock
smiles
Nc1nc(-c2ccco2)c(-c2ccncn2)cc1C#Cc1ccccc1
inchikey
IECLUNHLAHRITK-UHFFFAOYSA-N
smiles
Nc1nc(-c2ccco2)c(-c2ccncn2)cc1Br
inchikey
JGADJJZAXIBPDI-UHFFFAOYSA-N
smiles
Nc1ccc(-c2ccncn2)c(-c2ccco2)n1
inchikey
KHOBIMMEBWRRDE-UHFFFAOYSA-N
smiles
Nc1nc(-c2ccco2)c(-c2ccncn2)cc1C(=O)O
inchikey
OBWNVVYNNFZHJS-UHFFFAOYSA-N
smiles
OCCO
inchikey
LYCAIKOWRPUZTN-UHFFFAOYSA-N
in stock
smiles
N#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1N
inchikey
PHMOIECSADXENL-UHFFFAOYSA-N
smiles
N#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1Cl
inchikey
GNZYVOQZDXRVAN-UHFFFAOYSA-N
smiles
N#Cc1cc(-c2ccncn2)c(-c2ccco2)[nH]c1=O
inchikey
STIHXOOJWFVYHP-UHFFFAOYSA-N
in stock
smiles
O=P(Cl)(Cl)Cl
inchikey
XHXFXVLFKHQFAL-UHFFFAOYSA-N
in stock
smiles
N
inchikey
QGZKDVFQNNGYKY-UHFFFAOYSA-N
in stock
smiles
O
inchikey
XLYOFNOQVPJJNP-UHFFFAOYSA-N
in stock
smiles
O=C1CCC(=O)N1Br
inchikey
PCLIMKBDDGJMGD-UHFFFAOYSA-N
in stock
smiles
C#Cc1ccccc1
inchikey
UEXCJVNBTNXOEH-UHFFFAOYSA-N
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.
Prediction
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
not in stock
smiles
Brc1cc2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
inchikey
BVELSAWCJBSHDN-UHFFFAOYSA-N
not in stock
smiles
O=C1CCC(=O)N1Br
inchikey
PCLIMKBDDGJMGD-UHFFFAOYSA-N
in stock
smiles
c1coc(-c2nc3[nH]ccc3cc2-c2ccncn2)c1
inchikey
SDUHCRWJXFZMQH-UHFFFAOYSA-N
not in stock
smiles
OB(O)c1ccccc1
inchikey
HXITXNWTGFUOAU-UHFFFAOYSA-N
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:matchextension