Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CNCc5ccsc5)c4)cc23)CC1
InChiKey
SVIZTUNGZYLRLC-UHFFFAOYSA-N
Route Content Hash
5ab52151fc4c3400ceedc62c8f40b7aae55c34f7003468891228b872b9bd4447
Route Signature
3601863f14a3ea3162448b4835cd1b15dd6ee2bb840f1f781c3b1383f75e591b
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0arz03cj7qddf4pbiwiv",
"signature": "3601863f14a3ea3162448b4835cd1b15dd6ee2bb840f1f781c3b1383f75e591b",
"contentHash": "5ab52151fc4c3400ceedc62c8f40b7aae55c34f7003468891228b872b9bd4447",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0arz03ci7qddntepdobj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00457",
"moleculeId": "av1c63ye4zz50pwct19k06ag",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "av1c63ye4zz50pwct19k06ag",
"inchikey": "SVIZTUNGZYLRLC-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CNCc5ccsc5)c4)cc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0as003ck7qdd6rea8xvq",
"routeId": "cmisc0arz03cj7qddf4pbiwiv",
"moleculeId": "av1c63ye4zz50pwct19k06ag",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090143372A1;1087;719354\",\"rsmi\":\"O=[CH:23][c:22]1[cH:21][c:20](-[c:19]2[cH:18][c:14]([C:15]([NH2:16])=[O:17])[c:13]3[nH:12][cH:11][c:10]([CH:9]4[CH2:8][CH2:7][N:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[CH2:37][CH2:36]4)[c:35]3[cH:34]2)[cH:33][cH:32][cH:31]1.[NH2:24][CH2:25][c:26]1[cH:27][s:28][cH:29][cH:30]1>CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([c:10]2[cH:11][nH:12][c:13]3[c:14]([C:15]([NH2:16])=[O:17])[cH:18][c:19](-[c:20]4[cH:21][c:22]([CH2:23][NH:24][CH2:25][c:26]5[cH:27][s:28][cH:29][cH:30]5)[cH:31][cH:32][cH:33]4)[cH:34][c:35]23)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "av1c63ye4zz50pwct19k06ag",
"inchikey": "SVIZTUNGZYLRLC-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CNCc5ccsc5)c4)cc23)CC1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090143372A1;0997;719321\",\"rsmi\":\"[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([c:10]2[cH:11][nH:12][c:13]3[c:14]([C:15]([NH2:16])=[O:17])[cH:18][c:19](-[c:20]4[cH:21][c:22]([CH2:23][OH:24])[cH:25][cH:26][cH:27]4)[cH:28][c:29]23)[CH2:30][CH2:31]1>C1CCOC1.O=[Mn]=O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([c:10]2[cH:11][nH:12][c:13]3[c:14]([C:15]([NH2:16])=[O:17])[cH:18][c:19](-[c:20]4[cH:21][c:22]([CH:23]=[O:24])[cH:25][cH:26][cH:27]4)[cH:28][c:29]23)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "jq8o08nax58edjef3nkn0a9y",
"inchikey": "RVTWDQDUGBXRAX-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(C=O)c4)cc23)CC1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20090143372A1;0993;719320\",\"rsmi\":\"Br[c:19]1[cH:18][c:14]([C:15]([NH2:16])=[O:17])[c:13]2[nH:12][cH:11][c:10]([CH:9]3[CH2:8][CH2:7][N:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[CH2:31][CH2:30]3)[c:29]2[cH:28]1.OB(O)[c:20]1[cH:21][c:22]([CH2:23][OH:24])[cH:25][cH:26][cH:27]1>C1COCCO1.O.O=P(O)(O)O.[K+].[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([c:10]2[cH:11][nH:12][c:13]3[c:14]([C:15]([NH2:16])=[O:17])[cH:18][c:19](-[c:20]4[cH:21][c:22]([CH2:23][OH:24])[cH:25][cH:26][cH:27]4)[cH:28][c:29]23)[CH2:30][CH2:31]1\"}",
"molecule": {
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"inchikey": "IIOXFJFITRDKDP-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CO)c4)cc23)CC1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090143372A1;0988;719318\",\"rsmi\":\"Cl[S:3]([CH2:2][CH3:1])(=[O:4])=[O:5].[NH:6]1[CH2:7][CH2:8][CH:9]([c:10]2[cH:11][nH:12][c:13]3[c:14]([C:15]([NH2:16])=[O:17])[cH:18][c:19]([Br:20])[cH:21][c:22]23)[CH2:23][CH2:24]1>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.Cl.O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([c:10]2[cH:11][nH:12][c:13]3[c:14]([C:15]([NH2:16])=[O:17])[cH:18][c:19]([Br:20])[cH:21][c:22]23)[CH2:23][CH2:24]1\"}",
"molecule": {
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"inchikey": "YSYDQWIOUPGJKJ-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "CCS(=O)(=O)Cl"
},
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},
{
"id": "cmisc0as103cr7qddxj6pwd5q",
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"metadata": "{\"ID\":\"US20090143372A1;0985;719317\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][CH2:10][CH:9]([c:8]2[cH:7][nH:6][c:5]3[c:4]([C:2]([NH2:1])=[O:3])[cH:19][c:17]([Br:18])[cH:16][c:15]32)[CH2:14][CH2:13]1>C1COCCO1.CO.Cl>[NH2:1][C:2](=[O:3])[c:4]1[c:5]2[nH:6][cH:7][c:8]([CH:9]3[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]3)[c:15]2[cH:16][c:17]([Br:18])[cH:19]1\"}",
"molecule": {
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"inchikey": "CSWUECOTOHLZIU-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(Br)cc2c(C3CCNCC3)c[nH]c12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090143372A1;0982;719316\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]=[C:11]([c:12]2[cH:13][nH:14][c:15]3[c:16]([C:17]([NH2:18])=[O:19])[cH:20][c:21]([Br:22])[cH:23][c:24]23)[CH2:25][CH2:26]1>CCO.O=[Pt]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([c:12]2[cH:13][nH:14][c:15]3[c:16]([C:17]([NH2:18])=[O:19])[cH:20][c:21]([Br:22])[cH:23][c:24]23)[CH2:25][CH2:26]1\"}",
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{
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{
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}