Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChiKey
FSIRKUPBVXWJCA-UHFFFAOYSA-N
Route Signature
7d3694e1850e3f8e1aa632c0cb9ffc8c70b354c69b27c4a7e15732ae2af8bb1c
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00np03wk19ddj6489v4z",
"signature": "7d3694e1850e3f8e1aa632c0cb9ffc8c70b354c69b27c4a7e15732ae2af8bb1c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dbk02opa8dd5hbcymik",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00929",
"moleculeId": "jcmylmj25m5pqp6718ipbrgn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jcmylmj25m5pqp6718ipbrgn",
"inchikey": "FSIRKUPBVXWJCA-UHFFFAOYSA-N",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc00nq03wl19ddtfvir418",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "jcmylmj25m5pqp6718ipbrgn",
"parentId": null,
"reactionStepId": "jyafrwytroy3krjxnzwg8pub",
"isLeaf": false,
"molecule": {
"id": "jcmylmj25m5pqp6718ipbrgn",
"inchikey": "FSIRKUPBVXWJCA-UHFFFAOYSA-N",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"reactionStep": {
"id": "jyafrwytroy3krjxnzwg8pub",
"reactionHash": "c3d99ca66f0a02135955eab845c66adb4c581c9916ee86febefc624cf46d022b",
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0398;1899378\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2.[CH3:1][NH:2][OH:3]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]([OH:3])[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"}"
},
"children": [
{
"id": "cmisc00nq03wm19dddi5r5blq",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "byxq7wrky2mp0ai6vqnjlmla",
"parentId": "cmisc00nq03wl19ddtfvir418",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "byxq7wrky2mp0ai6vqnjlmla",
"inchikey": "CPQCSJYYDADLCZ-UHFFFAOYSA-N",
"smiles": "CNO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00nq03wn19dd34d79k1u",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "c9em0ppfoy13wcc0qkvk16l2",
"parentId": "cmisc00nq03wl19ddtfvir418",
"reactionStepId": "nbyhrzb6p0yj3mcgakj6q6cs",
"isLeaf": false,
"molecule": {
"id": "c9em0ppfoy13wcc0qkvk16l2",
"inchikey": "YWMWCCKZTBJBJV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"reactionStep": {
"id": "nbyhrzb6p0yj3mcgakj6q6cs",
"reactionHash": "029ac8bbc07735d6f59fe1617da160f2d39599d1190819a0fd7e016692e2a8f4",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc00nq03wo19ddlbe5pa38",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "rzhchrl88uwu5gclemz5ax8l",
"parentId": "cmisc00nq03wn19dd34d79k1u",
"reactionStepId": "yx46lmirx1lde65eeovqhadn",
"isLeaf": false,
"molecule": {
"id": "rzhchrl88uwu5gclemz5ax8l",
"inchikey": "SUUNXJMHBFNPRI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"reactionStep": {
"id": "yx46lmirx1lde65eeovqhadn",
"reactionHash": "aea6fb6f8e67b7920e41b563fec83f19afd9f4336b55ac95fb303c9f0a933017",
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0395;1899376\",\"rsmi\":\"[C:13](=[O:14])=[N:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:23][CH2:24]2>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"}"
},
"children": [
{
"id": "cmisc00nq03wp19dd19h069s7",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "vr4jpt0r7xcrb0w6i8xq65lm",
"parentId": "cmisc00nq03wo19ddlbe5pa38",
"reactionStepId": "jms90ivdpyrnb5rtcxqirrac",
"isLeaf": false,
"molecule": {
"id": "vr4jpt0r7xcrb0w6i8xq65lm",
"inchikey": "PMOHZPNLNJKKRE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CNCC2"
},
"reactionStep": {
"id": "jms90ivdpyrnb5rtcxqirrac",
"reactionHash": "8f39505aefa8c291c4fdb4d2ea2044916ec6c6400e2edd3c46e8e7c24295a8a3",
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0379;1899372\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][c:10]2[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:7][nH:8][c:9]2[CH2:14][CH2:13]1>C1COCCO1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:13][CH2:14]2\"}"
},
"children": [
{
"id": "cmisc00nq03wr19ddzxfzkoik",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "g10s9gb8dzpxvckhizbirjxf",
"parentId": "cmisc00nq03wp19dd19h069s7",
"reactionStepId": "np3bz6fwgx2boensnwziziil",
"isLeaf": false,
"molecule": {
"id": "g10s9gb8dzpxvckhizbirjxf",
"inchikey": "XLEGNBXLLFAJCK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2"
},
"reactionStep": {
"id": "np3bz6fwgx2boensnwziziil",
"reactionHash": "99195b851fc300f2a9d1b2b9a670269843a0a1d6d7f34efba4228cb103df96d1",
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0378;1899371\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH:10]1[C:9](=O)[CH2:21][CH2:20][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:11]1.[NH2:7][NH2:8]>CC(=O)O.CCOC(C)=O.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2\"}"
},
"children": [
{
"id": "cmisc00nr03ws19ddu96nw5mt",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "cro0vgc7bozc81425ezwc0me",
"parentId": "cmisc00nq03wr19ddzxfzkoik",
"reactionStepId": "yfkepbj0vdvy0o7o41vkpe8e",
"isLeaf": false,
"molecule": {
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"inchikey": "RSNKXJXWNHBZEU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O"
},
"reactionStep": {
"id": "yfkepbj0vdvy0o7o41vkpe8e",
"reactionHash": "a22267c0b099ad614c6e681f65c2061c2aec335a79aec5ee4cfe79c5343aa460",
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0392;1899374\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH2:8]1[CH2:9][N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19][C:20]1=[O:21]>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[CH:8]1[CH2:9][N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19][C:20]1=[O:21]\"}"
},
"children": [
{
"id": "cmisc00nr03wu19ddp6nabq2v",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "tg4wct363kt2a9sqmp9ecixu",
"parentId": "cmisc00nr03ws19ddu96nw5mt",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tg4wct363kt2a9sqmp9ecixu",
"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00nr03wv19ddb4djzidd",
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"moleculeId": "xkkag5bit55pvgpjepliywrf",
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"isLeaf": true,
"molecule": {
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"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00nr03wt19dd5ve4usw4",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc00nq03wr19ddzxfzkoik",
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"isLeaf": true,
"molecule": {
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"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
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}
]
}
]
},
{
"id": "cmisc00nq03wq19ddoisaq5ha",
"routeId": "cmisc00np03wk19ddj6489v4z",
"moleculeId": "r8rqf3nbtp680yy4fp5orgeh",
"parentId": "cmisc00nq03wo19ddlbe5pa38",
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"isLeaf": true,
"molecule": {
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"inchikey": "HHIRBXHEYVDUAM-UHFFFAOYSA-N",
"smiles": "O=C=Nc1cccc(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}