Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C2CC2)COC1
InChiKey
WDYKNAZJONUOFT-UHFFFAOYSA-N
Route Content Hash
70cf41965512f3f68ac815b8b45734040005fc992ba5e6575ba8124e9e85434e
Route Signature
8853de587246fbd0d3869fe13fa4ef26818452000348312cf5137eee2db7acb9
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": "cmisc041n005t3odd7109lnkb",
"signature": "8853de587246fbd0d3869fe13fa4ef26818452000348312cf5137eee2db7acb9",
"contentHash": "70cf41965512f3f68ac815b8b45734040005fc992ba5e6575ba8124e9e85434e",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc041n005s3oddfmh670kn",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00046",
"moleculeId": "b9giqcby5kxnrehh64l86mjy",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b9giqcby5kxnrehh64l86mjy",
"inchikey": "WDYKNAZJONUOFT-UHFFFAOYSA-N",
"smiles": "NC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C2CC2)COC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc041q005u3oddapzx7gun",
"routeId": "cmisc041n005t3odd7109lnkb",
"moleculeId": "b9giqcby5kxnrehh64l86mjy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130196984A1;0712;1401519\",\"rsmi\":\"S=[C:2]1[NH:3][C:4]([c:5]2[c:6]([F:7])[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[c:14]3[n:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]3)[cH:21]2)([CH:22]2[CH2:23][CH2:24]2)[CH2:25][O:26][CH2:27]1.[NH3:1]>CC(C)(C)OO.CO>[NH2:1][C:2]1=[N:3][C:4]([c:5]2[c:6]([F:7])[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[c:14]3[n:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]3)[cH:21]2)([CH:22]2[CH2:23][CH2:24]2)[CH2:25][O:26][CH2:27]1\"}",
"molecule": {
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"inchikey": "WDYKNAZJONUOFT-UHFFFAOYSA-N",
"smiles": "NC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C2CC2)COC1"
},
"children": [
{
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"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
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},
{
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"metadata": "{\"ID\":\"US20130196984A1;0711;1401518\",\"rsmi\":\"O[C:2](=[O:1])[c:21]1[n:22][cH:23][c:24]([Cl:25])[cH:26][cH:27]1.[NH2:3][c:4]1[cH:5][c:6]([C:7]2([CH:8]3[CH2:9][CH2:10]3)[CH2:11][O:12][CH2:13][C:14](=[S:15])[NH:16]2)[c:17]([F:18])[cH:19][cH:20]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.O=C(O)O.[Na+]>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([C:7]2([CH:8]3[CH2:9][CH2:10]3)[CH2:11][O:12][CH2:13][C:14](=[S:15])[NH:16]2)[c:17]([F:18])[cH:19][cH:20]1)[c:21]1[n:22][cH:23][c:24]([Cl:25])[cH:26][cH:27]1\"}",
"molecule": {
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"inchikey": "DISOCNMWKFXJOZ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(F)c(C2(C3CC3)COCC(=S)N2)c1)c1ccc(Cl)cn1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20130196984A1;0589;1401490\",\"rsmi\":\"c1ccc(C(c2ccccc2)=[N:1][c:2]2[cH:3][c:4]([C:5]3([CH:6]4[CH2:7][CH2:8]4)[CH2:9][O:10][CH2:11][C:12](=[S:13])[NH:14]3)[c:15]([F:16])[cH:17][cH:18]2)cc1>C1COCCO1.Cl.O=C(O)O.[Na+]>[NH2:1][c:2]1[cH:3][c:4]([C:5]2([CH:6]3[CH2:7][CH2:8]3)[CH2:9][O:10][CH2:11][C:12](=[S:13])[NH:14]2)[c:15]([F:16])[cH:17][cH:18]1\"}",
"molecule": {
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"smiles": "Nc1ccc(F)c(C2(C3CC3)COCC(=S)N2)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130196984A1;0587;1401489\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:12])S2)cc1.O=[C:11]1[CH2:10][O:9][CH2:8][C:4]([c:3]2[c:2]([F:1])[cH:31][cH:30][c:15]([N:16]=[C:17]([c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:14]2)([CH:5]2[CH2:6][CH2:7]2)[NH:13]1>C1CCOC1.CCOC(C)=O>[F:1][c:2]1[c:3]([C:4]2([CH:5]3[CH2:6][CH2:7]3)[CH2:8][O:9][CH2:10][C:11](=[S:12])[NH:13]2)[cH:14][c:15]([N:16]=[C:17]([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "rks1qfboljc051kle8i5p9c6",
"inchikey": "KHDZYNFPNVRDTQ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(N=C(c2ccccc2)c2ccccc2)cc1C1(C2CC2)COCC(=S)N1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
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},
{
"id": "cmisc041r00613odd3h4fexev",
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"moleculeId": "ym69wkcx5wr5z4r4p5m6lz3j",
"parentId": "cmisc041r005z3oddwvavrku6",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130196984A1;0585;1401488\",\"rsmi\":\"Br[c:12]1[cH:11][cH:10][c:8]([F:9])[c:7]([C:6]2([CH:28]3[CH2:29][CH2:30]3)[CH2:5][O:4][CH2:3][C:2](=[O:1])[NH:31]2)[cH:27]1.[NH:13]=[C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1>[Pd]>[O:1]=[C:2]1[CH2:3][O:4][CH2:5][C:6]([c:7]2[c:8]([F:9])[cH:10][cH:11][c:12]([N:13]=[C:14]([c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27]2)([CH:28]2[CH2:29][CH2:30]2)[NH:31]1\"}",
"molecule": {
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"inchikey": "ROWLMUVCARRJPK-UHFFFAOYSA-N",
"smiles": "O=C1COCC(c2cc(N=C(c3ccccc3)c3ccccc3)ccc2F)(C2CC2)N1"
},
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{
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"molecule": {
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"inchikey": "SXZIXHOMFPUIRK-UHFFFAOYSA-N",
"smiles": "N=C(c1ccccc1)c1ccccc1"
},
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},
{
"id": "cmisc041r00633odduuppsqup",
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"metadata": "{\"ID\":\"US20130196984A1;0583;1401487\",\"rsmi\":\"Cl[CH2:3][C:2](=[O:1])[NH:18][C:6]([CH2:5][OH:4])([c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]1)[CH:15]1[CH2:16][CH2:17]1>CC(C)(C)O.CC(C)(C)O.[K+]>[O:1]=[C:2]1[CH2:3][O:4][CH2:5][C:6]([c:7]2[c:8]([F:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]2)([CH:15]2[CH2:16][CH2:17]2)[NH:18]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20130196984A1;0581;1401486\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][C:6]([CH2:7][OH:8])([c:9]1[c:10]([F:11])[cH:12][cH:13][c:14]([Br:15])[cH:16]1)[CH:17]1[CH2:18][CH2:19]1>ClCCl.O=C(O)O.[Na+]>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][C:6]([CH2:7][OH:8])([c:9]1[c:10]([F:11])[cH:12][cH:13][c:14]([Br:15])[cH:16]1)[CH:17]1[CH2:18][CH2:19]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20130196984A1;0579;1401485\",\"rsmi\":\"O=C1[NH:1][C:2]([c:5]2[c:6]([F:7])[cH:8][cH:9][c:10]([Br:11])[cH:12]2)([CH:13]2[CH2:14][CH2:15]2)[CH2:3][O:4]1>CCO.O.O.[Li+].O>[NH2:1][C:2]([CH2:3][OH:4])([c:5]1[c:6]([F:7])[cH:8][cH:9][c:10]([Br:11])[cH:12]1)[CH:13]1[CH2:14][CH2:15]1\"}",
"molecule": {
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{
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{
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]
}
}