Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1nc(-c2ccc(CCCN)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChiKey
MXRADOGFHLTCII-UHFFFAOYSA-N
Route Signature
86c2484dff389281dcb172d972c0eb6a93ab84046f22dddb622c380210b3b7b5
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5885dcfc8ba2edabbf991de5",
"signature": "86c2484dff389281dcb172d972c0eb6a93ab84046f22dddb622c380210b3b7b5",
"contentHash": "30b6e193c9f46203fe3b1dbb1e27cbf9a45168bcd6ddf19dbd5fd9bcce5298f5",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_83e42d2f58ee5cbc52e38358",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01317",
"moleculeId": "sa_c8eb38899eb5c6b2d9f03854",
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCN)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c8eb38899eb5c6b2d9f03854",
"inchikey": "MXRADOGFHLTCII-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCN)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14260",
"routeId": "sa_5885dcfc8ba2edabbf991de5",
"moleculeId": "sa_c8eb38899eb5c6b2d9f03854",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c8eb38899eb5c6b2d9f03854",
"inchikey": "MXRADOGFHLTCII-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCN)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1"
},
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCN)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1",
"reactionStepId": "sa_21fe881cc5c4453937a87360",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07442715B2;1017;863790\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:15]1[CH2:14][CH2:13][CH2:12][c:11]1[cH:10][cH:9][c:8](-[c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:29][c:18]2-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[cH:17][cH:16]1>CC#N.NN.O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][NH2:15])[cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[s:29]1\"},\"mapped_reaction_smiles\":\"O=C1c2ccccc2C(=O)[N:15]1[CH2:14][CH2:13][CH2:12][c:11]1[cH:10][cH:9][c:8](-[c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:29][c:18]2-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[cH:17][cH:16]1>CC#N.NN.O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][NH2:15])[cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[s:29]1\"}",
"reactionStep": {
"id": "sa_21fe881cc5c4453937a87360",
"reactionHash": "da9ad9a501cd550ade36de4206029c55c672deb4320eb54cb7eb92d95e1fd818"
},
"children": [
{
"id": "14261",
"routeId": "sa_5885dcfc8ba2edabbf991de5",
"moleculeId": "sa_cbf40b775916e9a4d016c7d8",
"parentId": "14260",
"isLeaf": false,
"molecule": {
"id": "sa_cbf40b775916e9a4d016c7d8",
"inchikey": "BOSRZQKLQQXZLL-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCN3C(=O)c4ccccc4C3=O)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1"
},
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCN3C(=O)c4ccccc4C3=O)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1",
"reactionStepId": "sa_b431c1f731b4b1405bf213a3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07442715B2;1014;863789\",\"rsmi\":\"Br[CH2:14][CH2:13][CH2:12][c:11]1[cH:10][cH:9][c:8](-[c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:39][c:28]2-[c:29]2[cH:30][cH:31][c:32]([S:33]([CH3:34])(=[O:35])=[O:36])[cH:37][cH:38]2)[cH:27][cH:26]1.[NH:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]>CN(C)C=O.O.[K]>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][N:15]3[C:16](=[O:17])[c:18]4[cH:19][cH:20][cH:21][cH:22][c:23]4[C:24]3=[O:25])[cH:26][cH:27]2)[c:28](-[c:29]2[cH:30][cH:31][c:32]([S:33]([CH3:34])(=[O:35])=[O:36])[cH:37][cH:38]2)[s:39]1\"},\"mapped_reaction_smiles\":\"Br[CH2:14][CH2:13][CH2:12][c:11]1[cH:10][cH:9][c:8](-[c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:39][c:28]2-[c:29]2[cH:30][cH:31][c:32]([S:33]([CH3:34])(=[O:35])=[O:36])[cH:37][cH:38]2)[cH:27][cH:26]1.[NH:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]>CN(C)C=O.O.[K]>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][N:15]3[C:16](=[O:17])[c:18]4[cH:19][cH:20][cH:21][cH:22][c:23]4[C:24]3=[O:25])[cH:26][cH:27]2)[c:28](-[c:29]2[cH:30][cH:31][c:32]([S:33]([CH3:34])(=[O:35])=[O:36])[cH:37][cH:38]2)[s:39]1\"}",
"reactionStep": {
"id": "sa_b431c1f731b4b1405bf213a3",
"reactionHash": "94b0bb73d7692c9f4e78db75dd60e6df60a596db140363c6ed8ba3e669f7254f"
},
"children": [
{
"id": "14262",
"routeId": "sa_5885dcfc8ba2edabbf991de5",
"moleculeId": "sa_f2920a7fa89579b4db90e87d",
"parentId": "14261",
"isLeaf": false,
"molecule": {
"id": "sa_f2920a7fa89579b4db90e87d",
"inchikey": "OVAIKXHLKPBBPX-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCBr)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1"
},
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCBr)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1",
"reactionStepId": "sa_5b11aa396c2dd936fb8e7b9e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07442715B2;1011;863788\",\"rsmi\":\"BrC(Br)(Br)[Br:15].O[CH2:14][CH2:13][CH2:12][c:11]1[cH:10][cH:9][c:8](-[c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:29][c:18]2-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[cH:17][cH:16]1>C1CCOC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][Br:15])[cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[s:29]1\"},\"mapped_reaction_smiles\":\"BrC(Br)(Br)[Br:15].O[CH2:14][CH2:13][CH2:12][c:11]1[cH:10][cH:9][c:8](-[c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:29][c:18]2-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[cH:17][cH:16]1>C1CCOC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][Br:15])[cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[s:29]1\"}",
"reactionStep": {
"id": "sa_5b11aa396c2dd936fb8e7b9e",
"reactionHash": "b162e21a04c3758aa2b47cfb660a98ea0b5aec0b30413dcba60c566ba0a5b917"
},
"children": [
{
"id": "14263",
"routeId": "sa_5885dcfc8ba2edabbf991de5",
"moleculeId": "sa_e8161376d84d48c57c100483",
"parentId": "14262",
"isLeaf": false,
"molecule": {
"id": "sa_e8161376d84d48c57c100483",
"inchikey": "AOYLPFJBAVZJSJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCO)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1"
},
"smiles": "CC(=O)Nc1nc(-c2ccc(CCCO)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1",
"reactionStepId": "sa_157b36e6fe3332fe931155a3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07442715B2;1008;863787\",\"rsmi\":\"CCO[C:14](/[CH:13]=[CH:12]/[c:11]1[cH:10][cH:9][c:8](-[c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:29][c:18]2-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[cH:17][cH:16]1)=[O:15]>C1CCOC1.ClC(Cl)Cl.B.Cl.[Li+].N>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][OH:15])[cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[s:29]1\"},\"mapped_reaction_smiles\":\"CCO[C:14](/[CH:13]=[CH:12]/[c:11]1[cH:10][cH:9][c:8](-[c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:29][c:18]2-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[cH:17][cH:16]1)=[O:15]>C1CCOC1.ClC(Cl)Cl.B.Cl.[Li+].N>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][OH:15])[cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[s:29]1\"}",
"reactionStep": {
"id": "sa_157b36e6fe3332fe931155a3",
"reactionHash": "4217e2dc48c8f3c8c25cf6c922b2b7bc104576177d763af642ab7c395cf98723"
},
"children": [
{
"id": "14264",
"routeId": "sa_5885dcfc8ba2edabbf991de5",
"moleculeId": "sa_9e2ad9bedcbadd70c9ef291f",
"parentId": "14263",
"isLeaf": false,
"molecule": {
"id": "sa_9e2ad9bedcbadd70c9ef291f",
"inchikey": "MGDXTHLHJJQCCO-VGOFMYFVSA-N",
"smiles": "CCOC(=O)/C=C/c1ccc(-c2nc(NC(C)=O)sc2-c2ccc(S(C)(=O)=O)cc2)cc1"
},
"smiles": "CCOC(=O)/C=C/c1ccc(-c2nc(NC(C)=O)sc2-c2ccc(S(C)(=O)=O)cc2)cc1",
"reactionStepId": "sa_05e563625457d853a6537983",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07442715B2;1005;863786\",\"rsmi\":\"O=[CH:7][c:8]1[cH:9][cH:10][c:11](-[c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][cH:23]3)[s:24][c:25]([NH:26][C:27]([CH3:28])=[O:29])[n:30]2)[cH:31][cH:32]1.c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])cc1>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[cH:9][cH:10][c:11](-[c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][cH:23]3)[s:24][c:25]([NH:26][C:27]([CH3:28])=[O:29])[n:30]2)[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"O=[CH:7][c:8]1[cH:9][cH:10][c:11](-[c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][cH:23]3)[s:24][c:25]([NH:26][C:27]([CH3:28])=[O:29])[n:30]2)[cH:31][cH:32]1.c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])cc1>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[cH:9][cH:10][c:11](-[c:12]2[c:13](-[c:14]3[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][cH:23]3)[s:24][c:25]([NH:26][C:27]([CH3:28])=[O:29])[n:30]2)[cH:31][cH:32]1\"}",
"reactionStep": {
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"reactionHash": "5d43d539c20c1528435549a4af265aa57e85b91d1c0ebabb4fb6867680caabc1"
},
"children": [
{
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"routeId": "sa_5885dcfc8ba2edabbf991de5",
"moleculeId": "sa_bce4a7d9ed6cfce3f049a10d",
"parentId": "14264",
"isLeaf": false,
"molecule": {
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"inchikey": "FRDQFFHXSNBZBK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccc(C=O)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1"
},
"smiles": "CC(=O)Nc1nc(-c2ccc(C=O)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1",
"reactionStepId": "sa_05a96b41016e2280a49a718f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07442715B2;1003;863785\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][OH:13])[cH:14][cH:15]2)[c:16](-[c:17]2[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]2)[s:27]1>CO.ClC(Cl)Cl.[Mn+4].[O-2].[O-2]>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]2)[c:16](-[c:17]2[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]2)[s:27]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH2:12][OH:13])[cH:14][cH:15]2)[c:16](-[c:17]2[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]2)[s:27]1>CO.ClC(Cl)Cl.[Mn+4].[O-2].[O-2]>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]2)[c:16](-[c:17]2[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]2)[s:27]1\"}",
"reactionStep": {
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"children": [
{
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"routeId": "sa_5885dcfc8ba2edabbf991de5",
"moleculeId": "sa_e09eb3d9a4502d38d7c292a1",
"parentId": "14265",
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"molecule": {
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"inchikey": "VPKQEOZFXTZJNG-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccc(CO)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1"
},
"smiles": "CC(=O)Nc1nc(-c2ccc(CO)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1",
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