Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1
InChiKey
CETYIFCCZJTHGH-UHFFFAOYSA-N
Route Content Hash
df18f082d93c30cd037d26d3978c64ac92e72d779170b98ecc382502f43cddbf
Route Signature
2ef19b0537c2edc77145de2a2bbef6e246d4dd84745c284fae3c1d87f09e2218
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b0g04a77qdd14s2jogn",
"signature": "2ef19b0537c2edc77145de2a2bbef6e246d4dd84745c284fae3c1d87f09e2218",
"contentHash": "df18f082d93c30cd037d26d3978c64ac92e72d779170b98ecc382502f43cddbf",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b0g04a67qdd80dyzyqk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00034",
"moleculeId": "ir6u364flq4sd8rtprbxrq2f",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ir6u364flq4sd8rtprbxrq2f",
"inchikey": "CETYIFCCZJTHGH-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b0h04a87qddm952jglz",
"routeId": "cmisc0b0g04a77qdd14s2jogn",
"moleculeId": "ir6u364flq4sd8rtprbxrq2f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08044213B2;0313;1124021\",\"rsmi\":\"O[C:2](=[O:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1.[NH3:1]>CCN(C(C)C)C(C)C.CN(C)C(N(C)C)=[N+]1N=Nc2ncccc21.CN(C)C=O.F[PH](F)(F)(F)(F)F.Cl>[NH2:1][C:2](=[O:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1\"}",
"molecule": {
"id": "ir6u364flq4sd8rtprbxrq2f",
"inchikey": "CETYIFCCZJTHGH-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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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\":\"US08044213B2;0312;1124020\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1\"}",
"molecule": {
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"inchikey": "RXGMASUHOIRZAS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08044213B2;0311;1124019\",\"rsmi\":\"CS(=O)(=O)O[CH2:27][CH2:26][CH2:25][CH2:24][c:23]1[cH:22][c:21]2[n:17](-[c:16]3[n:15][c:7](-[c:8]4[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]4)[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:36]3)[cH:18][n:19][c:20]2[cH:35][cH:34]1.[NH:28]1[CH2:29][CH2:30][O:31][CH2:32][CH2:33]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][N:28]2[CH2:29][CH2:30][O:31][CH2:32][CH2:33]2)[cH:34][cH:35]3)[s:36]1\"}",
"molecule": {
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"inchikey": "VIMAXLZPBPJXJQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1"
},
"children": [
{
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"routeId": "cmisc0b0g04a77qdd14s2jogn",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisc0b0h04ab7qddmfe5cutb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisc0b0i04ad7qddya5si9r4",
"routeId": "cmisc0b0g04a77qdd14s2jogn",
"moleculeId": "fcpt6fsjlobln28pct2lchsf",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08044213B2;0310;1124018\",\"rsmi\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][OH:28])[cH:33][cH:34]3)[s:35]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][O:28][S:29]([CH3:30])(=[O:31])=[O:32])[cH:33][cH:34]3)[s:35]1\"}",
"molecule": {
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"inchikey": "XKEZYIKPETXWIN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(-n2cnc3ccc(CCCCOS(C)(=O)=O)cc32)nc1-c1cccc(Cl)c1"
},
"children": [
{
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"parentId": "cmisc0b0i04ad7qddya5si9r4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08044213B2;0309;1124017\",\"rsmi\":\"c1ccc(C[O:28][CH2:27][CH2:26][CH2:25][CH2:24][c:23]2[cH:22][c:21]3[n:17](-[c:16]4[n:15][c:7](-[c:8]5[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]5)[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:31]4)[cH:18][n:19][c:20]3[cH:30][cH:29]2)cc1>CC#N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][OH:28])[cH:29][cH:30]3)[s:31]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1sc(-n2cnc3ccc(CCCCO)cc32)nc1-c1cccc(Cl)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08044213B2;0308;1124016\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH:24]=[CH:25][CH2:26][CH2:27][O:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]3)[s:38]1>C1CCOC1.CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][O:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]3)[s:38]1\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US08044213B2;0307;1124015\",\"rsmi\":\"O=[CH:24][c:23]1[cH:22][c:21]2[n:17](-[c:16]3[n:15][c:7](-[c:8]4[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]4)[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:38]3)[cH:18][n:19][c:20]2[cH:37][cH:36]1.c1ccc([P+](c2ccccc2)(c2ccccc2)[CH2:25][CH2:26][CH2:27][O:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)cc1>C1CCOC1.Br.[Li]c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH:24]=[CH:25][CH2:26][CH2:27][O:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]3)[s:38]1\"}",
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{
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{
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"molecule": {
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]
}
]
}
}