Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(O)c(N2CCC3(CC2)CCN(c2ccc(OC(F)(F)F)cc2)C3=O)c1
InChiKey
QJPQCPCFRNQINL-UHFFFAOYSA-N
Route Content Hash
9f23d8e373767953a636913195cc1ec380565b1a28ad992d9f31cd3de33eff3b
Route Signature
7aa40df5d2a95088e26a05080a2a01308901fd76f1f8a86c61ef926e920ca66d
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc009t02bw19ddhcaf4jr1",
"signature": "7aa40df5d2a95088e26a05080a2a01308901fd76f1f8a86c61ef926e920ca66d",
"contentHash": "9f23d8e373767953a636913195cc1ec380565b1a28ad992d9f31cd3de33eff3b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc009t02bv19dd1ftfdzug",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02543",
"moleculeId": "jp8ip00ekc2kwz5q22dkzsr4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jp8ip00ekc2kwz5q22dkzsr4",
"inchikey": "QJPQCPCFRNQINL-UHFFFAOYSA-N",
"smiles": "Cc1ccc(O)c(N2CCC3(CC2)CCN(c2ccc(OC(F)(F)F)cc2)C3=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc009t02bx19dd8s5lrw5z",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "jp8ip00ekc2kwz5q22dkzsr4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148363A1;0158;1694545\",\"rsmi\":\"C[O:28][c:27]1[c:4]([N:5]2[CH2:6][CH2:7][C:8]3([CH2:9][CH2:10]2)[CH2:11][CH2:12][N:13]([c:14]2[cH:15][cH:16][c:17]([O:18][C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]2)[C:25]3=[O:26])[cH:3][c:2]([CH3:1])[cH:30][cH:29]1>BrB(Br)Br>[CH3:1][c:2]1[cH:3][c:4]([N:5]2[CH2:6][CH2:7][C:8]3([CH2:9][CH2:10]2)[CH2:11][CH2:12][N:13]([c:14]2[cH:15][cH:16][c:17]([O:18][C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]2)[C:25]3=[O:26])[c:27]([OH:28])[cH:29][cH:30]1\"}",
"molecule": {
"id": "jp8ip00ekc2kwz5q22dkzsr4",
"inchikey": "QJPQCPCFRNQINL-UHFFFAOYSA-N",
"smiles": "Cc1ccc(O)c(N2CCC3(CC2)CCN(c2ccc(OC(F)(F)F)cc2)C3=O)c1"
},
"children": [
{
"id": "cmisc009t02by19dd8bdjdrfg",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "tmbyzz5typxdpuiu17gs8qxa",
"parentId": "cmisc009t02bx19dd8s5lrw5z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148363A1;0146;1694539\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:31][cH:30][c:28]([CH3:29])[cH:27]1.[NH:5]1[CH2:6][CH2:7][C:8]2([CH2:9][CH2:10]1)[CH2:11][CH2:12][N:13]([c:14]1[cH:15][cH:16][c:17]([O:18][C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1)[C:25]2=[O:26]>>[CH3:1][O:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][C:8]3([CH2:9][CH2:10]2)[CH2:11][CH2:12][N:13]([c:14]2[cH:15][cH:16][c:17]([O:18][C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]2)[C:25]3=[O:26])[cH:27][c:28]([CH3:29])[cH:30][cH:31]1\"}",
"molecule": {
"id": "tmbyzz5typxdpuiu17gs8qxa",
"inchikey": "YBQIFUIMTUIAQW-UHFFFAOYSA-N",
"smiles": "COc1ccc(C)cc1N1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C2=O"
},
"children": [
{
"id": "cmisc009u02bz19ddttg6wb6v",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "vy4m6nxff6in9el2futmdbiw",
"parentId": "cmisc009t02by19dd8bdjdrfg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vy4m6nxff6in9el2futmdbiw",
"inchikey": "DHPUIKWBNXTXOB-UHFFFAOYSA-N",
"smiles": "COc1ccc(C)cc1Br"
},
"children": []
},
{
"id": "cmisc009u02c019ddk9n28xq0",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "vtykvy8ou3qpcejmng320sy0",
"parentId": "cmisc009t02by19dd8bdjdrfg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148363A1;0129;1694531\",\"rsmi\":\"c1ccc(C[N:20]2[CH2:19][CH2:18][C:17]3([C:2](=[O:1])[N:3]([c:4]4[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]4)[CH2:15][CH2:16]3)[CH2:22][CH2:21]2)cc1>CC(=O)O.CO.O.O.[Pd+2]>[O:1]=[C:2]1[N:3]([c:4]2[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[CH2:15][CH2:16][C:17]12[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]2\"}",
"molecule": {
"id": "vtykvy8ou3qpcejmng320sy0",
"inchikey": "FRJFQVAADRNWND-UHFFFAOYSA-N",
"smiles": "O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCNCC2"
},
"children": [
{
"id": "cmisc009u02c119ddy4e0uezd",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "cs23l89505xlp9d2b7sa6yft",
"parentId": "cmisc009u02c019ddk9n28xq0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148363A1;0127;1694530\",\"rsmi\":\"CCO[C:2](=[O:1])[C:17]1([CH2:16][CH2:15]OC)[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28][CH2:29]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1>C[Al+]C.Cc1ccccc1.Cl>[O:1]=[C:2]1[N:3]([c:4]2[cH:5][cH:6][c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[CH2:15][CH2:16][C:17]12[CH2:18][CH2:19][N:20]([CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[CH2:28][CH2:29]2\"}",
"molecule": {
"id": "cs23l89505xlp9d2b7sa6yft",
"inchikey": "RUWYMWZXKVQOBZ-UHFFFAOYSA-N",
"smiles": "O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(Cc1ccccc1)CC2"
},
"children": [
{
"id": "cmisc009u02c219dd1o9wn92i",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "ac092rpsa68b7t6qy2avxipv",
"parentId": "cmisc009u02c119ddy4e0uezd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148363A1;0125;1694529\",\"rsmi\":\"Br[CH2:7][CH2:8][O:9][CH3:10].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1CCOC1.CC(C)NC(C)C.CCCCCC.CCOC(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([CH2:7][CH2:8][O:9][CH3:10])[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "ac092rpsa68b7t6qy2avxipv",
"inchikey": "MJNSQBGZEVRNQO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(CCOC)CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc009u02c419dd8tzsysn9",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "fx8najuey2e6576cgbhthox3",
"parentId": "cmisc009u02c219dd1o9wn92i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fx8najuey2e6576cgbhthox3",
"inchikey": "ASQCOPJFYLJCGD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCN(Cc2ccccc2)CC1"
},
"children": []
},
{
"id": "cmisc009u02c519dd948axujf",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "xsrr5exl070v1jivarv0kiv2",
"parentId": "cmisc009u02c219dd1o9wn92i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xsrr5exl070v1jivarv0kiv2",
"inchikey": "YZUPZGFPHUVJKC-UHFFFAOYSA-N",
"smiles": "COCCBr"
},
"children": []
}
]
},
{
"id": "cmisc009u02c319dd1s9nlnxz",
"routeId": "cmisc009t02bw19ddhcaf4jr1",
"moleculeId": "ys378rbovi6ex8bi4z6pq0p0",
"parentId": "cmisc009u02c119ddy4e0uezd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ys378rbovi6ex8bi4z6pq0p0",
"inchikey": "XUJFOSLZQITUOI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OC(F)(F)F)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}