Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(N2CCCCC2)cc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChiKey
CUTKSUUKCZXWSS-UHFFFAOYSA-N
Route Content Hash
ca0058e9e643a011d6587c243ae77204d61a6c07834e70eb503f0618156d67b2
Route Signature
77411cdd8588764e260609ae97d2c6a68721f437d939290dd9a4f691bdf05a08
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwyb011tzfddd55e8crx",
"signature": "77411cdd8588764e260609ae97d2c6a68721f437d939290dd9a4f691bdf05a08",
"contentHash": "ca0058e9e643a011d6587c243ae77204d61a6c07834e70eb503f0618156d67b2",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwya011szfddn36g79td",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01499",
"moleculeId": "nurehhbr1a00rzdu0i7mrgjh",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nurehhbr1a00rzdu0i7mrgjh",
"inchikey": "CUTKSUUKCZXWSS-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCCCC2)cc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwyb011uzfddt5wxqjl1",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "nurehhbr1a00rzdu0i7mrgjh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130336920A1;0653;1463846\",\"rsmi\":\"CC1(C)OB([c:3]2[c:2]([NH2:1])[cH:32][cH:31][c:24]([N:25]3[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]3)[cH:23]2)OC1(C)C.Cl[c:4]1[n:5][cH:6][cH:7][c:8]([NH:9][C:10](=[O:11])[c:12]2[cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21]2)[cH:22]1>CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.COCCOC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O>[NH2:1][c:2]1[c:3](-[c:4]2[n:5][cH:6][cH:7][c:8]([NH:9][C:10](=[O:11])[c:12]3[cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21]3)[cH:22]2)[cH:23][c:24]([N:25]2[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "nurehhbr1a00rzdu0i7mrgjh",
"inchikey": "CUTKSUUKCZXWSS-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCCCC2)cc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccn1"
},
"children": [
{
"id": "cmisbzwyb011vzfddekp5xod1",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "bnxlvzpcdkrwkqtah0bw8toe",
"parentId": "cmisbzwyb011uzfddt5wxqjl1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130336920A1;0651;1463844\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[c:6]([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:20]([CH3:21])([CH3:22])[O:19]2)[cH:18][c:11]([N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:10][cH:9]1>C.CCOC(C)=O.[Pd]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([NH2:8])[cH:9][cH:10][c:11]([N:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18]2)[O:19][C:20]1([CH3:21])[CH3:22]\"}",
"molecule": {
"id": "bnxlvzpcdkrwkqtah0bw8toe",
"inchikey": "QQSVXOZGNWJXJU-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N3CCCCC3)ccc2N)OC1(C)C"
},
"children": [
{
"id": "cmisbzwyc011xzfddmctyrwcd",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "c444ajp67e8atzu6tij9z6ce",
"parentId": "cmisbzwyb011vzfddekp5xod1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130336920A1;0272;1463672\",\"rsmi\":\"Br[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:22]([CH3:23])([CH3:24])[O:21]2)OC1(C)C>CC(=O)O.CS(C)=O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([N:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20]2)[O:21][C:22]1([CH3:23])[CH3:24]\"}",
"molecule": {
"id": "c444ajp67e8atzu6tij9z6ce",
"inchikey": "ATOXGVCTPWNKTK-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N3CCCCC3)ccc2[N+](=O)[O-])OC1(C)C"
},
"children": [
{
"id": "cmisbzwyc0120zfdd2yz6kfnp",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwyc011xzfddmctyrwcd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwyc0121zfddzjd187ue",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "jvuic3u0l4yc4oeve4g0kg2g",
"parentId": "cmisbzwyc011xzfddmctyrwcd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130336920A1;0271;1463671\",\"rsmi\":\"F[c:8]1[cH:7][c:5]([Br:6])[c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15]1.[NH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([Br:6])[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "jvuic3u0l4yc4oeve4g0kg2g",
"inchikey": "IFPALIOJOQUXQY-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(N2CCCCC2)cc1Br"
},
"children": [
{
"id": "cmisbzwyc0122zfddubj3ivn7",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisbzwyc0121zfddzjd187ue",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
"id": "cmisbzwyd0123zfddobztoikk",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "s0jc5rvkrb4fdpbezihtqyz4",
"parentId": "cmisbzwyc0121zfddzjd187ue",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s0jc5rvkrb4fdpbezihtqyz4",
"inchikey": "VGYVBEJDXIPSDL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1Br"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzwyc011wzfddhlenjdfx",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "txqnnixlflv0u9b3yanexdup",
"parentId": "cmisbzwyb011uzfddt5wxqjl1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130336920A1;0652;1463845\",\"rsmi\":\"Cl[C:2](=[O:1])[c:11]1[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19][cH:20]1.[NH2:3][c:4]1[cH:5][c:6]([Cl:7])[n:8][cH:9][cH:10]1>CCN(C(C)C)C(C)C.ClCCl>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([Cl:7])[n:8][cH:9][cH:10]1)[c:11]1[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "txqnnixlflv0u9b3yanexdup",
"inchikey": "HYFDFWYXHKHDBC-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccnc(Cl)c1)c1cccc(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisbzwyc011yzfdde96rp1a3",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "id661sa426cloc5kep1tmj0p",
"parentId": "cmisbzwyc011wzfddhlenjdfx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BLBDTBCGPHPIJK-UHFFFAOYSA-N",
"smiles": "Nc1ccnc(Cl)c1"
},
"children": []
},
{
"id": "cmisbzwyc011zzfdd9ybtef8u",
"routeId": "cmisbzwyb011tzfddd55e8crx",
"moleculeId": "wb7ajm65djbo416ab4xq0z48",
"parentId": "cmisbzwyc011wzfddhlenjdfx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "RUJYJCANMOTJMO-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc(C(F)(F)F)c1"
},
"children": []
}
]
}
]
}
}