Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c2ccc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)CC#N)CC5C4)n3)cc2nn1C
InChiKey
CBPLCJHJHVRCNX-UHFFFAOYSA-N
Route Signature
219a5d6d4e538f8ea6e7a834b94709122d7ec4e468bf4c32cb48c4510ecb1cc7
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00mr03sw19dd9xehfrw9",
"signature": "219a5d6d4e538f8ea6e7a834b94709122d7ec4e468bf4c32cb48c4510ecb1cc7",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0db402mua8dd9nel82ah",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00832",
"moleculeId": "mk7kt84r45r5yiu0lcoaxo8n",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mk7kt84r45r5yiu0lcoaxo8n",
"inchikey": "CBPLCJHJHVRCNX-UHFFFAOYSA-N",
"smiles": "Cc1c2ccc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)CC#N)CC5C4)n3)cc2nn1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00mr03sx19ddopg6qibk",
"routeId": "cmisc00mr03sw19dd9xehfrw9",
"moleculeId": "mk7kt84r45r5yiu0lcoaxo8n",
"parentId": null,
"reactionStepId": "qgj83sb8kujf80cpkw8t1kp7",
"isLeaf": false,
"molecule": {
"id": "mk7kt84r45r5yiu0lcoaxo8n",
"inchikey": "CBPLCJHJHVRCNX-UHFFFAOYSA-N",
"smiles": "Cc1c2ccc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)CC#N)CC5C4)n3)cc2nn1C"
},
"reactionStep": {
"id": "qgj83sb8kujf80cpkw8t1kp7",
"reactionHash": "fa6031ad9054f60514489818cdf0e13a156d8ef67b284458f359432c018c87a5",
"template": null,
"metadata": "{\"ID\":\"US20150274705A1;0497;1760030\",\"rsmi\":\"O[C:20](=[O:21])[CH2:22][C:23]#[N:24].[CH3:1][c:2]1[c:3]2[cH:4][cH:5][c:6]([NH:7][c:8]3[n:9][cH:10][c:11]([Cl:12])[c:13]([NH:14][CH:15]4[CH2:16][CH:17]5[CH2:18][NH:19][CH2:25][CH:26]5[CH2:27]4)[n:28]3)[cH:29][c:30]2[n:31][n:32]1[CH3:33]>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3]2[cH:4][cH:5][c:6]([NH:7][c:8]3[n:9][cH:10][c:11]([Cl:12])[c:13]([NH:14][CH:15]4[CH2:16][CH:17]5[CH2:18][N:19]([C:20](=[O:21])[CH2:22][C:23]#[N:24])[CH2:25][CH:26]5[CH2:27]4)[n:28]3)[cH:29][c:30]2[n:31][n:32]1[CH3:33]\"}"
},
"children": [
{
"id": "cmisc00ms03sy19ddyoii09eq",
"routeId": "cmisc00mr03sw19dd9xehfrw9",
"moleculeId": "clmp0dl9w8eef5rfv08us8rz",
"parentId": "cmisc00mr03sx19ddopg6qibk",
"reactionStepId": "pu0r88bv940hd4kno6e73el0",
"isLeaf": false,
"molecule": {
"id": "clmp0dl9w8eef5rfv08us8rz",
"inchikey": "AKXKWLYKEJIFJT-UHFFFAOYSA-N",
"smiles": "Cc1c2ccc(Nc3ncc(Cl)c(NC4CC5CNCC5C4)n3)cc2nn1C"
},
"reactionStep": {
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"reactionHash": "7234e644d39e078dba2812b946db52a5bcf46243b9112d5530e5f886f70ff19e",
"template": null,
"metadata": "{\"ID\":\"US20150274705A1;0493;1760029\",\"rsmi\":\"CC(C)(C)OC(=O)[N:19]1[CH2:18][CH:17]2[CH2:16][CH:15]([NH:14][c:13]3[c:11]([Cl:12])[cH:10][n:9][c:8]([NH:7][c:6]4[cH:5][cH:4][c:3]5[c:2]([CH3:1])[n:27]([CH3:28])[n:26][c:25]5[cH:24]4)[n:23]3)[CH2:22][CH:21]2[CH2:20]1>CCOC(C)=O.Cl.ClCCl>[CH3:1][c:2]1[c:3]2[cH:4][cH:5][c:6]([NH:7][c:8]3[n:9][cH:10][c:11]([Cl:12])[c:13]([NH:14][CH:15]4[CH2:16][CH:17]5[CH2:18][NH:19][CH2:20][CH:21]5[CH2:22]4)[n:23]3)[cH:24][c:25]2[n:26][n:27]1[CH3:28]\"}"
},
"children": [
{
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"routeId": "cmisc00mr03sw19dd9xehfrw9",
"moleculeId": "v3n9cccezcd4dmzw1x4bn2ng",
"parentId": "cmisc00ms03sy19ddyoii09eq",
"reactionStepId": "m2bgrrzl3ylply6b55pyzvvs",
"isLeaf": false,
"molecule": {
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"inchikey": "BXWKPHXGKFOOJC-UHFFFAOYSA-N",
"smiles": "Cc1c2ccc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)OC(C)(C)C)CC5C4)n3)cc2nn1C"
},
"reactionStep": {
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"reactionHash": "47d305d24bf2fd9d658ce47b604478f9438db44a6a67ee9b161f48ea41b8da69",
"template": null,
"metadata": "{\"ID\":\"US20150274705A1;0490;1760028\",\"rsmi\":\"Cl[c:8]1[n:9][cH:10][c:11]([Cl:12])[c:13]([NH:14][CH:15]2[CH2:16][CH:17]3[CH2:18][N:19]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:27][CH:28]3[CH2:29]2)[n:30]1.[CH3:1][c:2]1[c:3]2[cH:4][cH:5][c:6]([NH2:7])[cH:31][c:32]2[n:33][n:34]1[CH3:35]>CCCCO.CCN(C(C)C)C(C)C.Cl>[CH3:1][c:2]1[c:3]2[cH:4][cH:5][c:6]([NH:7][c:8]3[n:9][cH:10][c:11]([Cl:12])[c:13]([NH:14][CH:15]4[CH2:16][CH:17]5[CH2:18][N:19]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:27][CH:28]5[CH2:29]4)[n:30]3)[cH:31][c:32]2[n:33][n:34]1[CH3:35]\"}"
},
"children": [
{
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"routeId": "cmisc00mr03sw19dd9xehfrw9",
"moleculeId": "ls6xpe0dlsmzxehuufjzcorg",
"parentId": "cmisc00ms03t019dd3yw7ylxb",
"reactionStepId": "tvltktof12htrapj5g2ujbxe",
"isLeaf": false,
"molecule": {
"id": "ls6xpe0dlsmzxehuufjzcorg",
"inchikey": "PRNMWNIVIDHEQI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC2CC(Nc3nc(Cl)ncc3Cl)CC2C1"
},
"reactionStep": {
"id": "tvltktof12htrapj5g2ujbxe",
"reactionHash": "7b21ce7e7d5da7429b37f42003f59b5018981ac10466f20867b7a9d468f917a2",
"template": null,
"metadata": "{\"ID\":\"US20150274705A1;0487;1760027\",\"rsmi\":\"Cl[c:14]1[n:15][c:16]([Cl:17])[n:18][cH:19][c:20]1[Cl:21].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]2[CH2:11][CH:12]([NH2:13])[CH2:22][CH:23]2[CH2:24]1>CCN(CC)CC.CCO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]2[CH2:11][CH:12]([NH:13][c:14]3[n:15][c:16]([Cl:17])[n:18][cH:19][c:20]3[Cl:21])[CH2:22][CH:23]2[CH2:24]1\"}"
},
"children": [
{
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"routeId": "cmisc00mr03sw19dd9xehfrw9",
"moleculeId": "tb71j4ftjycpdmg5sbgdxqvn",
"parentId": "cmisc00ms03t119ddb5h4syl5",
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"isLeaf": false,
"molecule": {
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"inchikey": "DPYIUHWPQGIBSS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC2CC(N)CC2C1"
},
"reactionStep": {
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"reactionHash": "9476a3161b5c5ad086a389fb706a752bdbd5356f36c627c891147d5f2eb5e665",
"template": null,
"metadata": "{\"ID\":\"US20150274705A1;0484;1760026\",\"rsmi\":\"c1ccc(C[NH:13][CH:12]2[CH2:11][CH:10]3[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:16][CH:15]3[CH2:14]2)cc1>CC(=O)O.CO.O.O.[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]2[CH2:11][CH:12]([NH2:13])[CH2:14][CH:15]2[CH2:16]1\"}"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CC2CC(NCc3ccccc3)CC2C1"
},
"reactionStep": {
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"reactionHash": "23d9b3c3c16a191ee1aee8c042b6576492b06bd6587d1917a522d4a864863909",
"template": null,
"metadata": "{\"ID\":\"US20150274705A1;0481;1760025\",\"rsmi\":\"O=[C:12]1[CH2:11][CH:10]2[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:23][CH:22]2[CH2:21]1.[NH2:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]2[CH2:11][CH:12]([NH:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[CH2:21][CH:22]2[CH2:23]1\"}"
},
"children": [
{
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{
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"smiles": "NCc1ccccc1"
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{
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"molecule": {
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"smiles": "Clc1ncc(Cl)c(Cl)n1"
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}
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{
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"molecule": {
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"smiles": "Cc1c2ccc(N)cc2nn1C"
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}
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]
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{
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"molecule": {
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"smiles": "N#CCC(=O)O"
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}
]
}
}