Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)ccc2n1
InChiKey
LVUFUVAGRNLFAL-UHFFFAOYSA-N
Route Content Hash
f1c1b5eb9c32ff0b89b20a6a99d55fd16ba7f86b03e34bf6d33526e3762045ee
Route Signature
4f04ded24db088fac6f8ddbda84e6c836cda896e001d4281de14e1f3acd641c3
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc089f02r25iddj8agmbae",
"signature": "4f04ded24db088fac6f8ddbda84e6c836cda896e001d4281de14e1f3acd641c3",
"contentHash": "f1c1b5eb9c32ff0b89b20a6a99d55fd16ba7f86b03e34bf6d33526e3762045ee",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc089f02r15iddjopkopwe",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00347",
"moleculeId": "yc0b36kfbma5mx5oqzmgyff9",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yc0b36kfbma5mx5oqzmgyff9",
"inchikey": "LVUFUVAGRNLFAL-UHFFFAOYSA-N",
"smiles": "FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)ccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc089g02r35iddmmuarys5",
"routeId": "cmisc089f02r25iddj8agmbae",
"moleculeId": "yc0b36kfbma5mx5oqzmgyff9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225557A1;0375;1413901\",\"rsmi\":\"Cl[c:13]1[n:14][c:15]2[c:16]([n:17][c:18]([CH2:19][N:20]3[CH2:21][CH:22]([N:23]4[CH2:24][CH2:25][O:26][CH2:27][CH2:28]4)[CH2:29]3)[cH:30][cH:31]2)[c:32]([N:33]2[CH2:34][CH2:35][O:36][CH2:37][CH2:38]2)[n:39]1.[F:1][CH:2]([F:3])[c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[nH:12]1>>[F:1][CH:2]([F:3])[c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[n:12]1-[c:13]1[n:14][c:15]2[c:16]([n:17][c:18]([CH2:19][N:20]3[CH2:21][CH:22]([N:23]4[CH2:24][CH2:25][O:26][CH2:27][CH2:28]4)[CH2:29]3)[cH:30][cH:31]2)[c:32]([N:33]2[CH2:34][CH2:35][O:36][CH2:37][CH2:38]2)[n:39]1\"}",
"molecule": {
"id": "yc0b36kfbma5mx5oqzmgyff9",
"inchikey": "LVUFUVAGRNLFAL-UHFFFAOYSA-N",
"smiles": "FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)ccc2n1"
},
"children": [
{
"id": "cmisc089g02r45iddhy2t0st0",
"routeId": "cmisc089f02r25iddj8agmbae",
"moleculeId": "jvh6y0z57349csa1k8pj2h1v",
"parentId": "cmisc089g02r35iddmmuarys5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225557A1;0292;1413847\",\"rsmi\":\"Br[CH2:8][c:7]1[n:6][c:5]2[c:4]([n:3][c:2]([Cl:1])[n:28][c:21]2[N:22]2[CH2:23][CH2:24][O:25][CH2:26][CH2:27]2)[cH:20][cH:19]1.[NH:9]1[CH2:10][CH:11]([N:12]2[CH2:13][CH2:14][O:15][CH2:16][CH2:17]2)[CH2:18]1>>[Cl:1][c:2]1[n:3][c:4]2[c:5]([n:6][c:7]([CH2:8][N:9]3[CH2:10][CH:11]([N:12]4[CH2:13][CH2:14][O:15][CH2:16][CH2:17]4)[CH2:18]3)[cH:19][cH:20]2)[c:21]([N:22]2[CH2:23][CH2:24][O:25][CH2:26][CH2:27]2)[n:28]1\"}",
"molecule": {
"id": "jvh6y0z57349csa1k8pj2h1v",
"inchikey": "QWBCAQGUWOMDJO-UHFFFAOYSA-N",
"smiles": "Clc1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)ccc2n1"
},
"children": [
{
"id": "cmisc089g02r65idd9nu99365",
"routeId": "cmisc089f02r25iddj8agmbae",
"moleculeId": "ucn5ootposrk7jmufehrnre4",
"parentId": "cmisc089g02r45iddhy2t0st0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225557A1;0292;1413846\",\"rsmi\":\"CC(C)(C)OC(=O)[N:6]1[CH2:5][CH:4]([N:3]2[CH2:2][CH2:1][O:10][CH2:9][CH2:8]2)[CH2:7]1>C1COCCO1.Cl.ClCCl>[CH2:1]1[CH2:2][N:3]([CH:4]2[CH2:5][NH:6][CH2:7]2)[CH2:8][CH2:9][O:10]1\"}",
"molecule": {
"id": "ucn5ootposrk7jmufehrnre4",
"inchikey": "GLHXYSFEVOAOSL-UHFFFAOYSA-N",
"smiles": "C1CN(C2CNC2)CCO1"
},
"children": [
{
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"parentId": "cmisc089g02r65idd9nu99365",
"isLeaf": true,
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"molecule": {
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"inchikey": "QQLOZRROQTZROD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(N2CCOCC2)C1"
},
"children": []
}
]
},
{
"id": "cmisc089g02r75iddwi3n5dpd",
"routeId": "cmisc089f02r25iddj8agmbae",
"moleculeId": "qqd1zkdofgp8gqsf4bmwsjqs",
"parentId": "cmisc089g02r45iddhy2t0st0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225557A1;0240;1413811\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].O[CH2:8][c:7]1[n:6][c:5]2[c:4]([n:3][c:2]([Cl:1])[n:19][c:12]2[N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[cH:11][cH:10]1>ClCCl.O=C1CCC(=O)N1Br.O=C1CCC(=O)N1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Cl:1][c:2]1[n:3][c:4]2[c:5]([n:6][c:7]([CH2:8][Br:9])[cH:10][cH:11]2)[c:12]([N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[n:19]1\"}",
"molecule": {
"id": "qqd1zkdofgp8gqsf4bmwsjqs",
"inchikey": "AUQZPLUJXBTXDI-UHFFFAOYSA-N",
"smiles": "Clc1nc(N2CCOCC2)c2nc(CBr)ccc2n1"
},
"children": [
{
"id": "cmisc089g02r95iddb1n8rdmq",
"routeId": "cmisc089f02r25iddj8agmbae",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc089g02r75iddwi3n5dpd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
},
{
"id": "cmisc089g02ra5iddh2vv9y8f",
"routeId": "cmisc089f02r25iddj8agmbae",
"moleculeId": "o6rvrx3kngdjges8ipmkdqh3",
"parentId": "cmisc089g02r75iddwi3n5dpd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225557A1;0238;1413810\",\"rsmi\":\"CC(=O)[O:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9][c:10]([Cl:11])[n:12][c:13]2[N:14]1[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1>C1CCOC1.O.[Li+].O>[OH:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9][c:10]([Cl:11])[n:12][c:13]2[N:14]1[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1\"}",
"molecule": {
"id": "o6rvrx3kngdjges8ipmkdqh3",
"inchikey": "GNSPBWALOCTRIA-UHFFFAOYSA-N",
"smiles": "OCc1ccc2nc(Cl)nc(N3CCOCC3)c2n1"
},
"children": [
{
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"moleculeId": "pw0ajpmbmcn60stojfoc6eya",
"parentId": "cmisc089g02ra5iddh2vv9y8f",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225557A1;0236;1413809\",\"rsmi\":\"Cl[c:16]1[c:8]2[n:7][c:6]([CH2:5][O:4][C:2]([CH3:1])=[O:3])[cH:11][cH:10][c:9]2[n:12][c:13]([Cl:14])[n:15]1.[NH:17]1[CH2:18][CH2:19][O:20][CH2:21][CH2:22]1>CCO>[CH3:1][C:2](=[O:3])[O:4][CH2:5][c:6]1[n:7][c:8]2[c:9]([cH:10][cH:11]1)[n:12][c:13]([Cl:14])[n:15][c:16]2[N:17]1[CH2:18][CH2:19][O:20][CH2:21][CH2:22]1\"}",
"molecule": {
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"inchikey": "KZGQBEWUTTXFDS-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1ccc2nc(Cl)nc(N3CCOCC3)c2n1"
},
"children": [
{
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"smiles": "C1COCCN1"
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{
"id": "cmisc089h02rd5idd0dab32cx",
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]
}
]
},
{
"id": "cmisc089g02r55iddmkxk9l77",
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"molecule": {
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"smiles": "FC(F)c1nc2ccccc2[nH]1"
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}
]
}
}