Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccn2cc(-c3ccc(C#CCCN4CCCC4)cc3)nc2c1
InChiKey
VUGXDYMVZJBBGO-UHFFFAOYSA-N
Route Content Hash
f2af78846294a865134b85f65e6f001938db98e43ca9d49d302e2c7131f989eb
Route Signature
2723d21c96fc90c6a50b131bcbd628f87b5d7cf1b649b4149310d81f69c4c9d7
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0af801yu7qddpbv4vgmq",
"signature": "2723d21c96fc90c6a50b131bcbd628f87b5d7cf1b649b4149310d81f69c4c9d7",
"contentHash": "f2af78846294a865134b85f65e6f001938db98e43ca9d49d302e2c7131f989eb",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0af801yt7qdd495eff5z",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01923",
"moleculeId": "yyl5spiyk4oyxiv6xvohfz0l",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yyl5spiyk4oyxiv6xvohfz0l",
"inchikey": "VUGXDYMVZJBBGO-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(-c3ccc(C#CCCN4CCCC4)cc3)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0af901yv7qddk01glxa9",
"routeId": "cmisc0af801yu7qddpbv4vgmq",
"moleculeId": "yyl5spiyk4oyxiv6xvohfz0l",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050043348A1;0324;230954\",\"rsmi\":\"CS(=O)(=O)O[CH2:14][CH2:13][C:12]#[C:11][c:10]1[cH:9][cH:8][c:7](-[c:6]2[n:5][c:4]3[cH:3][c:2]([CH3:1])[cH:25][cH:24][n:23]3[cH:22]2)[cH:21][cH:20]1.[NH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1>CC#N.CCOC(C)=O.CO.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][c:10]([C:11]#[C:12][CH2:13][CH2:14][N:15]4[CH2:16][CH2:17][CH2:18][CH2:19]4)[cH:20][cH:21]3)[cH:22][n:23]2[cH:24][cH:25]1\"}",
"molecule": {
"id": "yyl5spiyk4oyxiv6xvohfz0l",
"inchikey": "VUGXDYMVZJBBGO-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(-c3ccc(C#CCCN4CCCC4)cc3)nc2c1"
},
"children": [
{
"id": "cmisc0af901yw7qdd9iqug93q",
"routeId": "cmisc0af801yu7qddpbv4vgmq",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc0af901yv7qddk01glxa9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisc0af901yx7qddf1nnj5cd",
"routeId": "cmisc0af801yu7qddpbv4vgmq",
"moleculeId": "d7s46u48rndz2sdqlhhwzh9u",
"parentId": "cmisc0af901yv7qddk01glxa9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050043348A1;0320;230952\",\"rsmi\":\"Cl[S:16]([CH3:17])(=[O:18])=[O:19].[CH3:1][c:2]1[cH:3][c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][c:10]([C:11]#[C:12][CH2:13][CH2:14][OH:15])[cH:20][cH:21]3)[cH:22][n:23]2[cH:24][cH:25]1>ClCCl.c1ccncc1>[CH3:1][c:2]1[cH:3][c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][c:10]([C:11]#[C:12][CH2:13][CH2:14][O:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20][cH:21]3)[cH:22][n:23]2[cH:24][cH:25]1\"}",
"molecule": {
"id": "d7s46u48rndz2sdqlhhwzh9u",
"inchikey": "IFNGHRJUZUAHEK-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(-c3ccc(C#CCCOS(C)(=O)=O)cc3)nc2c1"
},
"children": [
{
"id": "cmisc0af901yy7qddea5n62gk",
"routeId": "cmisc0af801yu7qddpbv4vgmq",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0af901yx7qddf1nnj5cd",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
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"routeId": "cmisc0af801yu7qddpbv4vgmq",
"moleculeId": "xa0er5n01jdrpilvca4meezg",
"parentId": "cmisc0af901yx7qddf1nnj5cd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050043348A1;0318;230951\",\"rsmi\":\"Br[c:10]1[cH:9][cH:8][c:7](-[c:6]2[n:5][c:4]3[cH:3][c:2]([CH3:1])[cH:21][cH:20][n:19]3[cH:18]2)[cH:17][cH:16]1.[CH:11]#[C:12][CH2:13][CH2:14][OH:15]>CC#N.CCN(CC)CC.[Cu]I.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][c:10]([C:11]#[C:12][CH2:13][CH2:14][OH:15])[cH:16][cH:17]3)[cH:18][n:19]2[cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "DRTDCDANVGKLES-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(-c3ccc(C#CCCO)cc3)nc2c1"
},
"children": [
{
"id": "cmisc0af901z07qddr6bnutnd",
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"parentId": "cmisc0af901yz7qdd54tgxtma",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bjqhof0omu2x8soq5bg642m1",
"inchikey": "OTJZCIYGRUNXTP-UHFFFAOYSA-N",
"smiles": "C#CCCO"
},
"children": []
},
{
"id": "cmisc0afa01z17qddvx3kgyq9",
"routeId": "cmisc0af801yu7qddpbv4vgmq",
"moleculeId": "y983cnpv7gii5sbxie6vd0lg",
"parentId": "cmisc0af901yz7qdd54tgxtma",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050043348A1;0316;230950\",\"rsmi\":\"O=[C:6]([c:7]1[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]1)[CH2:14]Br.[CH3:1][c:2]1[cH:3][c:4]([NH2:5])[n:15][cH:16][cH:17]1>CCO>[CH3:1][c:2]1[cH:3][c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]3)[cH:14][n:15]2[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "AFYSTHGPBTXVDY-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(-c3ccc(Br)cc3)nc2c1"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "ORLGLBZRQYOWNA-UHFFFAOYSA-N",
"smiles": "Cc1ccnc(N)c1"
},
"children": []
},
{
"id": "cmisc0afa01z37qddzqjh3fly",
"routeId": "cmisc0af801yu7qddpbv4vgmq",
"moleculeId": "daefnv2n6ixiek6zkpbum5bu",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "FKJSFKCZZIXQIP-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(Br)cc1"
},
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}
]
}
]
}
]
}
]
}
}