Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1cccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12
InChiKey
VXIKBIZXMSEUBY-UHFFFAOYSA-N
Route Content Hash
1dcd2cc41ca75a26594147005ea2d008333c8e12543c47593819034198340940
Route Signature
7d6c6599d8eae297ca119ef62a12ceda35a2d2d35442ee2c2d0e1f67cb45a1b4
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ann02v57qddsvtxyplb",
"signature": "7d6c6599d8eae297ca119ef62a12ceda35a2d2d35442ee2c2d0e1f67cb45a1b4",
"contentHash": "1dcd2cc41ca75a26594147005ea2d008333c8e12543c47593819034198340940",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ann02v47qddx16akx7u",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01658",
"moleculeId": "xe0m0ggbu5m6mjn85rmt0fsi",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xe0m0ggbu5m6mjn85rmt0fsi",
"inchikey": "VXIKBIZXMSEUBY-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1cccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ano02v67qddopj6oxri",
"routeId": "cmisc0ann02v57qddsvtxyplb",
"moleculeId": "xe0m0ggbu5m6mjn85rmt0fsi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118305A1;1435;701112\",\"rsmi\":\"CC(C)(C)OC(=O)[N:22]1[CH2:21][CH2:20][CH:19]([n:18]2[cH:17][c:16](-[c:15]3[cH:14][c:13](-[c:12]4[o:11][c:10]5[c:5]([C:3]([NH:2][CH3:1])=[O:4])[cH:6][cH:7][cH:8][c:9]5[n:31]4)[c:29]([NH2:30])[n:28][cH:27]3)[cH:26][n:25]2)[CH2:24][CH2:23]1>CC(C)O.Cl>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[c:10]1[o:11][c:12](-[c:13]1[cH:14][c:15](-[c:16]3[cH:17][n:18]([CH:19]4[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]4)[n:25][cH:26]3)[cH:27][n:28][c:29]1[NH2:30])[n:31]2\"}",
"molecule": {
"id": "xe0m0ggbu5m6mjn85rmt0fsi",
"inchikey": "VXIKBIZXMSEUBY-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1cccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12"
},
"children": [
{
"id": "cmisc0ano02v77qddowkx9rc7",
"routeId": "cmisc0ann02v57qddsvtxyplb",
"moleculeId": "dj1n1u3ezpnzclccrgnvn4vw",
"parentId": "cmisc0ano02v67qddopj6oxri",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118305A1;1439;701114\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[c:10]1[o:11][c:12](-[c:13]1[c:14]([NH2:15])[n:16][cH:17][c:18](-[c:19]3[cH:20][n:21]([CH:22]4[CH2:23][CH2:24][N:25]([C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[CH2:33][CH2:34]4)[n:35][cH:36]3)[cH:37]1)[n:38]2.[CH3:1][NH2:2]>CN(C)C(=[O+]n1nnc2cccnc21)N(C)C.CN(C)C=O.CO.F[PH](F)(F)(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[c:10]1[o:11][c:12](-[c:13]1[c:14]([NH2:15])[n:16][cH:17][c:18](-[c:19]3[cH:20][n:21]([CH:22]4[CH2:23][CH2:24][N:25]([C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[CH2:33][CH2:34]4)[n:35][cH:36]3)[cH:37]1)[n:38]2\"}",
"molecule": {
"id": "dj1n1u3ezpnzclccrgnvn4vw",
"inchikey": "YNYJGTNPBBAJNV-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1cccc2nc(-c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3N)oc12"
},
"children": [
{
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"moleculeId": "hulu1t6iwscmmmb1rlame060",
"parentId": "cmisc0ano02v77qddowkx9rc7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118305A1;1438;701113\",\"rsmi\":\"C[O:29][C:27]([c:26]1[c:24]2[c:23]([n:22][c:21](-[c:20]3[c:18]([NH2:19])[n:17][cH:16][c:15](-[c:14]4[cH:13][n:12]([CH:11]5[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:37][CH2:36]5)[n:35][cH:34]4)[cH:33]3)[o:25]2)[cH:32][cH:31][cH:30]1)=[O:28]>CO.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([n:12]2[cH:13][c:14](-[c:15]3[cH:16][n:17][c:18]([NH2:19])[c:20](-[c:21]4[n:22][c:23]5[c:24]([o:25]4)[c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31][cH:32]5)[cH:33]3)[cH:34][n:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "hulu1t6iwscmmmb1rlame060",
"inchikey": "JOTJLZUUTAZFCK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5cccc(C(=O)O)c5o4)c3)cn2)CC1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118305A1;1422;701107\",\"rsmi\":\"Br[c:15]1[cH:14][c:13](-[c:12]2[o:11][c:10]3[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:6][cH:7][cH:8][c:9]3[n:38]2)[c:36]([NH2:37])[n:35][cH:34]1.CC1(C)OB([c:16]2[cH:17][n:18]([CH:19]3[CH2:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]3)[n:32][cH:33]2)OC1(C)C>CO.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cs+].F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[c:10]1[o:11][c:12](-[c:13]1[cH:14][c:15](-[c:16]3[cH:17][n:18]([CH:19]4[CH2:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]4)[n:32][cH:33]3)[cH:34][n:35][c:36]1[NH2:37])[n:38]2\"}",
"molecule": {
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"inchikey": "VQTMMAYSLBADEH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc2nc(-c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3N)oc12"
},
"children": [
{
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"molecule": {
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"inchikey": "QSQWENQPOSRWLP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1"
},
"children": []
},
{
"id": "cmisc0ano02vc7qdd62zga09a",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118305A1;1421;701106\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[c:10]1[o:11][c:12](-[c:13]1[cH:14][cH:15][cH:17][n:18][c:19]1[NH2:20])[n:21]2>C1CCOC1.ClC(Cl)Cl.N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[c:10]1[o:11][c:12](-[c:13]1[cH:14][c:15]([Br:16])[cH:17][n:18][c:19]1[NH2:20])[n:21]2\"}",
"molecule": {
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"inchikey": "DLXNRZKEPZAMCL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc2nc(-c3cc(Br)cnc3N)oc12"
},
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{
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{
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]
}
]
},
{
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]
}
}