Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12
InChiKey
LCBNKLFRUWCKES-UHFFFAOYSA-N
Route Content Hash
4a2fa0976056d6b1b437e8be151c862fb34fee2e0000d771902d82a55e3d2f3f
Route Signature
e8f5794c03c46e3248edc42d58698534680b2d21034293a2ea3b59d3f043aea3
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc044n00ga3oddzoneyv10",
"signature": "e8f5794c03c46e3248edc42d58698534680b2d21034293a2ea3b59d3f043aea3",
"contentHash": "4a2fa0976056d6b1b437e8be151c862fb34fee2e0000d771902d82a55e3d2f3f",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc044n00g93odd86ivbwkn",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00344",
"moleculeId": "nunam592uvxxchu5hswqpigz",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nunam592uvxxchu5hswqpigz",
"inchikey": "LCBNKLFRUWCKES-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc044o00gb3odd8bi1nkp6",
"routeId": "cmisc044n00ga3oddzoneyv10",
"moleculeId": "nunam592uvxxchu5hswqpigz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024103A1;0576;1829442\",\"rsmi\":\"O[C:36]([CH2:35][c:34]1[c:18](-[c:19]2[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]2)[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39]1)=[O:38].[NH3:37]>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.O.Cl>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36]([NH2:37])=[O:38])[cH:39]2\"}",
"molecule": {
"id": "nunam592uvxxchu5hswqpigz",
"inchikey": "LCBNKLFRUWCKES-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12"
},
"children": [
{
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"moleculeId": "mymusgyu60jt0465twws5aph",
"parentId": "cmisc044o00gb3odd8bi1nkp6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024103A1;0560;1829441\",\"rsmi\":\"C[O:38][C:36]([CH2:35][c:34]1[c:18](-[c:19]2[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]2)[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39]1)=[O:37]>C1CCOC1.CO.[Na+].O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36](=[O:37])[OH:38])[cH:39]2\"}",
"molecule": {
"id": "mymusgyu60jt0465twws5aph",
"inchikey": "JUMQHWVBEUWTDF-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12"
},
"children": [
{
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"parentId": "cmisc044o00gc3oddskth1sc3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024103A1;0544;1829440\",\"rsmi\":\"O[C:22]([c:21]1[cH:20][c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:40][c:34]2[CH2:35][C:36](=[O:37])[O:38][CH3:39])[cH:33][cH:32][c:30]1[F:31])=[O:23].[NH2:24][C:25]12[CH2:26][CH:27]([CH2:28]1)[CH2:29]2>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36](=[O:37])[O:38][CH3:39])[cH:40]2\"}",
"molecule": {
"id": "kkhhtf22du3fy4y6ikgtimz1",
"inchikey": "WOIONKQGPCOXAH-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12"
},
"children": [
{
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"moleculeId": "vj53q6bpa0qxmef5m8062wxi",
"parentId": "cmisc044p00ge3odde5kwrs2m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024103A1;0539;1829439\",\"rsmi\":\"CC(C)(C)[O:24][C:22]([c:21]1[cH:20][c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:35][c:29]2[CH2:30][C:31](=[O:32])[O:33][CH3:34])[cH:28][cH:27][c:25]1[F:26])=[O:23]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[OH:24])[c:25]([F:26])[cH:27][cH:28]1)[c:29]([CH2:30][C:31](=[O:32])[O:33][CH3:34])[cH:35]2\"}",
"molecule": {
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"inchikey": "KJJMXHFLEMRUTG-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)O)c3)cc12"
},
"children": [
{
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"moleculeId": "xmu6y1y8iri11mapapg4e8nr",
"parentId": "cmisc044p00gf3odd3fuhofk0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024103A1;0535;1829438\",\"rsmi\":\"CC1(C)OB([c:19]2[cH:20][c:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[c:29]([F:30])[cH:31][cH:32]2)OC1(C)C.O=S(=O)(O[c:18]1[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39][c:33]1[CH2:34][C:35](=[O:36])[O:37][CH3:38])C(F)(F)F>C1COCCO1.ClCCl.Cl[Pd]Cl.O.O=P(O)(O)O.[Fe+2].[K+].[K+].[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[c:29]([F:30])[cH:31][cH:32]1)[c:33]([CH2:34][C:35](=[O:36])[O:37][CH3:38])[cH:39]2\"}",
"molecule": {
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"inchikey": "BYQCKPQUEYBFFZ-UHFFFAOYSA-N",
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},
"children": [
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20160024103A1;0438;1829430\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:20](=[O:21])(=[O:22])[C:23]([F:24])([F:25])[F:26])C(F)(F)F.[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([OH:19])[c:27]([CH2:28][C:29](=[O:30])[O:31][CH3:32])[cH:33]2>CN(C)C=O.CN(C)c1ccncc1.O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([O:19][S:20](=[O:21])(=[O:22])[C:23]([F:24])([F:25])[F:26])[c:27]([CH2:28][C:29](=[O:30])[O:31][CH3:32])[cH:33]2\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US20160024103A1;0433;1829429\",\"rsmi\":\"CC(C)[O:19][c:18]1[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:26][c:20]1[CH2:21][C:22](=[O:23])[O:24][CH3:25]>ClB(Cl)Cl.ClCCl>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([OH:19])[c:20]([CH2:21][C:22](=[O:23])[O:24][CH3:25])[cH:26]2\"}",
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"metadata": "{\"ID\":\"US20160024103A1;0429;1829428\",\"rsmi\":\"O[C:25]([CH2:24][c:23]1[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:29]1)=[O:26].[OH:27][CH3:28]>CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(OC(C)C)cc12.Cl.O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([O:19][CH:20]([CH3:21])[CH3:22])[c:23]([CH2:24][C:25](=[O:26])[O:27][CH3:28])[cH:29]2\"}",
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{
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{
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{
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}