Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)NCCc4ccccc4)cc3)cc2)CC1
InChiKey
KUIXOBWOZQJOBU-UHFFFAOYSA-N
Route Signature
14b7fda25a54d5919dc7d56f462cac036c878dad4ea5487d349af36b957c02f8
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fxi01abboddoymd37h6",
"signature": "7ddec310c517e4efdf3f7c0d73f5ff71402287785fb319d2770a45531e82080c",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fxb0195bodd3kq1k0tw",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-03485",
"moleculeId": "d8eias82gyx2bypy73i4sv4z",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d8eias82gyx2bypy73i4sv4z",
"inchikey": "KUIXOBWOZQJOBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)NCCc4ccccc4)cc3)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 10
},
"rootNode": {
"id": "cmisc0fxi01acbodd9qwy18s0",
"routeId": "cmisc0fxi01abboddoymd37h6",
"moleculeId": "d8eias82gyx2bypy73i4sv4z",
"parentId": null,
"reactionStepId": "ifkyko6v6thfjrs50khvu8i8",
"isLeaf": false,
"molecule": {
"id": "d8eias82gyx2bypy73i4sv4z",
"inchikey": "KUIXOBWOZQJOBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)NCCc4ccccc4)cc3)cc2)CC1"
},
"reactionStep": {
"id": "ifkyko6v6thfjrs50khvu8i8",
"reactionHash": "7130a783b231a0a89559c9c25018c3f55ae8c1db26baf6e4e403da97a735631b",
"template": null,
"metadata": "{\"ID\":\"US20150329502A1;0749;1785420\",\"rsmi\":\"Br[c:11]1[cH:12][cH:13][c:14](-[c:15]2[c:16]([C:17](=[O:18])[NH:19][CH2:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[c:28]([CH3:29])[n:30][o:31]2)[cH:32][cH:33]1.CC1(C)OB([c:10]2[cH:9][cH:8][c:7]([C:6]3([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:36][CH2:37]3)[cH:35][cH:34]2)OC1(C)C>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14](-[c:15]4[c:16]([C:17](=[O:18])[NH:19][CH2:20][CH2:21][c:22]5[cH:23][cH:24][cH:25][cH:26][cH:27]5)[c:28]([CH3:29])[n:30][o:31]4)[cH:32][cH:33]3)[cH:34][cH:35]2)[CH2:36][CH2:37]1\"}"
},
"children": [
{
"id": "cmisc0fxi01adboddvgobijpr",
"routeId": "cmisc0fxi01abboddoymd37h6",
"moleculeId": "tgnv1xn6oaydqlykq7ymxhi4",
"parentId": "cmisc0fxi01acbodd9qwy18s0",
"reactionStepId": "f1fq3pwry7m1cqvwrbjw4vyz",
"isLeaf": false,
"molecule": {
"id": "tgnv1xn6oaydqlykq7ymxhi4",
"inchikey": "ZYSWTQGHMDIKPH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1"
},
"reactionStep": {
"id": "f1fq3pwry7m1cqvwrbjw4vyz",
"reactionHash": "17921b2719701e1e4aed7c08e0184b21bcccaf6192373ee01722cf6a0d270a49",
"template": null,
"metadata": "{\"ID\":\"US20150329502A1;0609;1785355\",\"rsmi\":\"Br[c:10]1[cH:9][cH:8][c:7]([C:6]2([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:22][CH2:23]2)[cH:21][cH:20]1.CC1(C)OB([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][cH:9][c:10]([B:11]3[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]3)[cH:20][cH:21]2)[CH2:22][CH2:23]1\"}"
},
"children": [
{
"id": "cmisc0fxj01afboddlukmwa4a",
"routeId": "cmisc0fxi01abboddoymd37h6",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0fxi01adboddvgobijpr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fxj01agboddjpr915y1",
"routeId": "cmisc0fxi01abboddoymd37h6",
"moleculeId": "oydyhuj0uidu5m03fehr1c0l",
"parentId": "cmisc0fxi01adboddvgobijpr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oydyhuj0uidu5m03fehr1c0l",
"inchikey": "KCCISTCYYRKGFF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2ccc(Br)cc2)CC1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0fxj01aebodd1zmx29xa",
"routeId": "cmisc0fxi01abboddoymd37h6",
"moleculeId": "qk1b94js8lpxk85cw5u4cl4z",
"parentId": "cmisc0fxi01acbodd9qwy18s0",
"reactionStepId": "sdwgbmwhfru0dxy3h2u93sa1",
"isLeaf": false,
"molecule": {
"id": "qk1b94js8lpxk85cw5u4cl4z",
"inchikey": "XEBHVYGBQSTVCP-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Br)cc2)c1C(=O)NCCc1ccccc1"
},
"reactionStep": {
"id": "sdwgbmwhfru0dxy3h2u93sa1",
"reactionHash": "94704bdd853f41d256094b79a0fe962b74d25f1ce9f45c10fd6a8db0a2baf728",
"template": null,
"metadata": "{\"ID\":\"US20150329502A1;0748;1785419\",\"rsmi\":\"O[C:14]([c:13]1[c:2]([CH3:1])[n:3][o:4][c:5]1-[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1)=[O:15].[NH2:16][CH2:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1>>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]2)[c:13]1[C:14](=[O:15])[NH:16][CH2:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisc0fxj01ahboddf5l7bve8",
"routeId": "cmisc0fxi01abboddoymd37h6",
"moleculeId": "xavz7fn8y2igsjzig6yb69nb",
"parentId": "cmisc0fxj01aebodd1zmx29xa",
"reactionStepId": "velphkuq08vq9w7u3bs83iif",
"isLeaf": false,
"molecule": {
"id": "xavz7fn8y2igsjzig6yb69nb",
"inchikey": "GFLKZFOUAHOGJF-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Br)cc2)c1C(=O)O"
},
"reactionStep": {
"id": "velphkuq08vq9w7u3bs83iif",
"reactionHash": "201c2b499b6a3414478a716aeed26e4070f413b77bb86096be3574bad8408b4d",
"template": null,
"metadata": "{\"ID\":\"US20100152257A1;0234;898463\",\"rsmi\":\"C[O:16][C:14]([c:13]1[c:2]([CH3:1])[n:3][o:4][c:5]1-[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1)=[O:15]>CO.O.[Li+].O>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]2)[c:13]1[C:14](=[O:15])[OH:16]\"}"
},
"children": [
{
"id": "cmisc0fxj01ajboddloch96m4",
"routeId": "cmisc0fxi01abboddoymd37h6",
"moleculeId": "bmhbnzc0uyhj9pxjet78uqqr",
"parentId": "cmisc0fxj01ahboddf5l7bve8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bmhbnzc0uyhj9pxjet78uqqr",
"inchikey": "YVWJQDKQALEQHO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(C)noc1-c1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0fxj01aiboddp8hpvuk4",
"routeId": "cmisc0fxi01abboddoymd37h6",
"moleculeId": "qhc4uauzsuwydicykmlex4hr",
"parentId": "cmisc0fxj01aebodd1zmx29xa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qhc4uauzsuwydicykmlex4hr",
"inchikey": "BHHGXPLMPWCGHP-UHFFFAOYSA-N",
"smiles": "NCCc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}