Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)C2
InChiKey
LLDFGRFJUUBZCG-UHFFFAOYSA-N
Route Content Hash
5fe1117b60e8f1a868d55ad84c192b773d890ffbe199dfb2f848bdd5a218c1e8
Route Signature
596832b1c6817a8a67b6c83dcea30e56fa84beb2bab849b148ac8eee7a1ef3b5
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": "cmisc00jy03ho19ddz225n9vn",
"signature": "596832b1c6817a8a67b6c83dcea30e56fa84beb2bab849b148ac8eee7a1ef3b5",
"contentHash": "5fe1117b60e8f1a868d55ad84c192b773d890ffbe199dfb2f848bdd5a218c1e8",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d9b02dsa8ddg4vk3hzf",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00288",
"moleculeId": "kdmquaryaitb0r0jmtvfzro6",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kdmquaryaitb0r0jmtvfzro6",
"inchikey": "LLDFGRFJUUBZCG-UHFFFAOYSA-N",
"smiles": "CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00jz03hp19ddmxqa9xsx",
"routeId": "cmisc00jy03ho19ddz225n9vn",
"moleculeId": "kdmquaryaitb0r0jmtvfzro6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0588;1832836\",\"rsmi\":\"Cl[S:27]([CH3:28])(=[O:29])=[O:30].[CH3:1][CH:2]([CH3:3])[NH:4][c:5]1[c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][c:12]3[c:13]([F:14])[cH:15][c:16]([F:17])[cH:18][cH:19]3)[CH2:20][CH2:21]2)[n:22][c:23]2[c:32]([n:33]1)[CH2:31][NH:26][CH2:25][CH2:24]2>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH:2]([CH3:3])[NH:4][c:5]1[c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][c:12]3[c:13]([F:14])[cH:15][c:16]([F:17])[cH:18][cH:19]3)[CH2:20][CH2:21]2)[n:22][c:23]2[c:32]([n:33]1)[CH2:31][N:26]([S:27]([CH3:28])(=[O:29])=[O:30])[CH2:25][CH2:24]2\"}",
"molecule": {
"id": "kdmquaryaitb0r0jmtvfzro6",
"inchikey": "LLDFGRFJUUBZCG-UHFFFAOYSA-N",
"smiles": "CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)C2"
},
"children": [
{
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"moleculeId": "b1gfftpwnjluotn1b7krp16f",
"parentId": "cmisc00jz03hp19ddmxqa9xsx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0288;1832705\",\"rsmi\":\"CC(=O)[N:26]1[CH2:25][CH2:24][c:23]2[n:22][c:6]([N:7]3[CH2:8][CH2:9][N:10]([CH2:11][c:12]4[c:13]([F:14])[cH:15][c:16]([F:17])[cH:18][cH:19]4)[CH2:20][CH2:21]3)[c:5]([NH:4][CH:2]([CH3:1])[CH3:3])[n:29][c:28]2[CH2:27]1>CO.Cl.[Na+].O>[CH3:1][CH:2]([CH3:3])[NH:4][c:5]1[c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][c:12]3[c:13]([F:14])[cH:15][c:16]([F:17])[cH:18][cH:19]3)[CH2:20][CH2:21]2)[n:22][c:23]2[c:28]([n:29]1)[CH2:27][NH:26][CH2:25][CH2:24]2\"}",
"molecule": {
"id": "b1gfftpwnjluotn1b7krp16f",
"inchikey": "RMILUJXQCUFCNA-UHFFFAOYSA-N",
"smiles": "CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCNC2"
},
"children": [
{
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"moleculeId": "jopjpyjac5z1znehw5suquz9",
"parentId": "cmisc00jz03hq19ddkvxueo7r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0584;1832834\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[n:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([N:10]3[CH2:11][CH2:12][N:13]([CH2:14][c:15]4[c:16]([F:17])[cH:18][c:19]([F:20])[cH:21][cH:22]4)[CH2:23][CH2:24]3)[c:25]([NH:26][CH:27]([CH3:28])[CH3:29])[n:30][c:31]2[cH:32]1>C1COCCO1.CC(C)=O.[Pd]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[n:8][c:9]([N:10]3[CH2:11][CH2:12][N:13]([CH2:14][c:15]4[c:16]([F:17])[cH:18][c:19]([F:20])[cH:21][cH:22]4)[CH2:23][CH2:24]3)[c:25]([NH:26][CH:27]([CH3:28])[CH3:29])[n:30][c:31]2[CH2:32]1\"}",
"molecule": {
"id": "jopjpyjac5z1znehw5suquz9",
"inchikey": "OZCTVPBBFJSIPB-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc00k003hs19ddscie1s5c",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
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},
{
"id": "cmisc00k003hu19dduyinavjf",
"routeId": "cmisc00jy03ho19ddz225n9vn",
"moleculeId": "rbecdfkwdzkglvq4xpaaun0j",
"parentId": "cmisc00k003hs19ddscie1s5c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0223;1832666\",\"rsmi\":\"Cl[c:5]1[c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][c:12]3[c:13]([F:14])[cH:15][c:16]([F:17])[cH:18][cH:19]3)[CH2:20][CH2:21]2)[n:22][c:23]2[cH:24][cH:25][n:26][cH:27][c:28]2[n:29]1.[CH3:1][CH:2]([CH3:3])[NH2:4]>CCN(C(C)C)C(C)C.CS(C)=O.O.F.[K+]>[CH3:1][CH:2]([CH3:3])[NH:4][c:5]1[c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][c:12]3[c:13]([F:14])[cH:15][c:16]([F:17])[cH:18][cH:19]3)[CH2:20][CH2:21]2)[n:22][c:23]2[cH:24][cH:25][n:26][cH:27][c:28]2[n:29]1\"}",
"molecule": {
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"inchikey": "XLVBRHCJIMUAEC-UHFFFAOYSA-N",
"smiles": "CC(C)Nc1nc2cnccc2nc1N1CCN(Cc2ccc(F)cc2F)CC1"
},
"children": [
{
"id": "cmisc00k003hv19dd1i0s27bd",
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"moleculeId": "wmnl6in2802zw23wktplo34h",
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"molecule": {
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"smiles": "CC(C)N"
},
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},
{
"id": "cmisc00k003hw19dd2gla62ve",
"routeId": "cmisc00jy03ho19ddz225n9vn",
"moleculeId": "i9rsupjyrptihtmxun8nh49v",
"parentId": "cmisc00k003hu19dduyinavjf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0209;1832657\",\"rsmi\":\"Cl[c:12]1[c:13]([Cl:14])[n:15][c:16]2[cH:17][n:18][cH:19][cH:20][c:21]2[n:22]1.[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([CH2:7][N:8]2[CH2:9][CH2:10][NH:11][CH2:23][CH2:24]2)[cH:25][cH:26]1>CCN(CC)CC.ClCCl>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([CH2:7][N:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([Cl:14])[n:15][c:16]4[cH:17][n:18][cH:19][cH:20][c:21]4[n:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "ZGHYSLWULTUYLU-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CN2CCN(c3nc4ccncc4nc3Cl)CC2)c(F)c1"
},
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20160031881A1;0202;1832652\",\"rsmi\":\"Cl[CH2:7][c:6]1[c:4]([F:5])[cH:3][c:2]([F:1])[cH:15][cH:14]1.[NH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>C1CCOC1>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([CH2:7][N:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
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{
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},
{
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
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]
}
}