Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1
InChiKey
XPQGDFIMNJFDAE-UHFFFAOYSA-N
Route Signature
9be88ee02844d1441754c1a3f7d173c835d62c5e310f430e118950792f7402a2
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a06aaa3ae75e226c160612b3",
"signature": "9be88ee02844d1441754c1a3f7d173c835d62c5e310f430e118950792f7402a2",
"contentHash": "bde3ab03084f588339689aebfaf3e22e245e9fe0f022e9a3c035410654a8cdfa",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_4285a9de4a3a169c1e6814a8",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00009",
"moleculeId": "sa_b6eae8e7ccf21e8e90c78fed",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b6eae8e7ccf21e8e90c78fed",
"inchikey": "XPQGDFIMNJFDAE-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17268",
"routeId": "sa_a06aaa3ae75e226c160612b3",
"moleculeId": "sa_b6eae8e7ccf21e8e90c78fed",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b6eae8e7ccf21e8e90c78fed",
"inchikey": "XPQGDFIMNJFDAE-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1"
},
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN(C)C)cc1",
"reactionStepId": "sa_a00954e77c77f6be34805a2f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130045955A1;0596;1335519\",\"rsmi\":\"O[CH2:18][CH2:19][N:20]([CH3:21])[CH3:22].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[OH:17])[cH:23][cH:24]2)[c:25]([CH3:26])[n:27][c:28]([NH2:29])[n:30]1>CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CN(C)C=O.CN(C)c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[O:17][CH2:18][CH2:19][N:20]([CH3:21])[CH3:22])[cH:23][cH:24]2)[c:25]([CH3:26])[n:27][c:28]([NH2:29])[n:30]1\"},\"mapped_reaction_smiles\":\"O[CH2:18][CH2:19][N:20]([CH3:21])[CH3:22].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[OH:17])[cH:23][cH:24]2)[c:25]([CH3:26])[n:27][c:28]([NH2:29])[n:30]1>CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CN(C)C=O.CN(C)c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[O:17][CH2:18][CH2:19][N:20]([CH3:21])[CH3:22])[cH:23][cH:24]2)[c:25]([CH3:26])[n:27][c:28]([NH2:29])[n:30]1\"}",
"reactionStep": {
"id": "sa_a00954e77c77f6be34805a2f",
"reactionHash": "fcd823b7aa48925a5ce33d724835fbb9e783ae3ed434399af1c54a307a7a310c"
},
"children": [
{
"id": "17269",
"routeId": "sa_a06aaa3ae75e226c160612b3",
"moleculeId": "sa_9916430a9c4821cf38dc2aba",
"parentId": "17268",
"isLeaf": false,
"molecule": {
"id": "sa_9916430a9c4821cf38dc2aba",
"inchikey": "NODMYIIFUPVNHX-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)O)cc1"
},
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)O)cc1",
"reactionStepId": "sa_b587543023b4e44d13610b74",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130045955A1;0587;1335518\",\"rsmi\":\"C[OH:17].N#[C:15][CH2:14][c:13]1[cH:12][cH:11][c:10]([CH2:9][c:8]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:25][c:23]([NH2:24])[n:22][c:20]2[CH3:21])[cH:19][cH:18]1.[OH2:16]>[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[OH:17])[cH:18][cH:19]2)[c:20]([CH3:21])[n:22][c:23]([NH2:24])[n:25]1\"},\"mapped_reaction_smiles\":\"C[OH:17].N#[C:15][CH2:14][c:13]1[cH:12][cH:11][c:10]([CH2:9][c:8]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:25][c:23]([NH2:24])[n:22][c:20]2[CH3:21])[cH:19][cH:18]1.[OH2:16]>[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15](=[O:16])[OH:17])[cH:18][cH:19]2)[c:20]([CH3:21])[n:22][c:23]([NH2:24])[n:25]1\"}",
"reactionStep": {
"id": "sa_b587543023b4e44d13610b74",
"reactionHash": "2943f34e47efd60beb9309169ee7678379c51268359cec768bb3ed18afc7e87b"
},
"children": [
{
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"moleculeId": "sa_553a6175507bb10f6ea2d412",
"parentId": "17269",
"isLeaf": false,
"molecule": {
"id": "sa_553a6175507bb10f6ea2d412",
"inchikey": "IKLXAAIUWFHAAJ-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC#N)cc1"
},
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC#N)cc1",
"reactionStepId": "sa_cf0fb68a2f8d0f2763f7d5ac",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130045955A1;0585;1335517\",\"rsmi\":\"Cl[CH2:14][c:13]1[cH:12][cH:11][c:10]([CH2:9][c:8]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:24][c:22]([NH2:23])[n:21][c:19]2[CH3:20])[cH:18][cH:17]1.[CH:15]#[N:16]>CN(C)C=O.CS(C)=O.[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:17][cH:18]2)[c:19]([CH3:20])[n:21][c:22]([NH2:23])[n:24]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:14][c:13]1[cH:12][cH:11][c:10]([CH2:9][c:8]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:24][c:22]([NH2:23])[n:21][c:19]2[CH3:20])[cH:18][cH:17]1.[CH:15]#[N:16]>CN(C)C=O.CS(C)=O.[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:17][cH:18]2)[c:19]([CH3:20])[n:21][c:22]([NH2:23])[n:24]1\"}",
"reactionStep": {
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"reactionHash": "63500b66f3cd8bc2ea563febdd325d811e9b54164623b5dfe82a4271853e6c22"
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"children": [
{
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"moleculeId": "sa_426219eb6b7085e60f100be7",
"parentId": "17270",
"isLeaf": false,
"molecule": {
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"inchikey": "HUHJDSVVQJXONM-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CCl)cc1"
},
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CCl)cc1",
"reactionStepId": "sa_7b4dfd37d1db9ade6c29b2b5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130045955A1;0584;1335516\",\"rsmi\":\"O=S(Cl)[Cl:21].O[CH2:20][c:19]1[cH:18][cH:17][c:16]([CH2:15][c:14]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:8][c:9]([NH2:10])[n:11][c:12]2[CH3:13])[cH:23][cH:22]1>ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]1[CH2:15][c:16]1[cH:17][cH:18][c:19]([CH2:20][Cl:21])[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:21].O[CH2:20][c:19]1[cH:18][cH:17][c:16]([CH2:15][c:14]2[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:8][c:9]([NH2:10])[n:11][c:12]2[CH3:13])[cH:23][cH:22]1>ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]1[CH2:15][c:16]1[cH:17][cH:18][c:19]([CH2:20][Cl:21])[cH:22][cH:23]1\"}",
"reactionStep": {
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"reactionHash": "a652df49dd8a9ad63a200d72f74e97b7244d2cb14b08206715e30a0fc89a509d"
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"children": [
{
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"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "17271",
"isLeaf": true,
"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "17273",
"routeId": "sa_a06aaa3ae75e226c160612b3",
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"parentId": "17271",
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"molecule": {
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"inchikey": "HRKDFXHXCZJVIQ-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CO)cc1"
},
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(CO)cc1",
"reactionStepId": "sa_a5b59cec839248a6ffcd90ce",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130045955A1;0582;1335515\",\"rsmi\":\"C1CCC([O:15][CH2:14][c:13]2[cH:12][cH:11][c:10]([CH2:9][c:8]3[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:23][c:21]([NH2:22])[n:20][c:18]3[CH3:19])[cH:17][cH:16]2)OC1>CO.Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][OH:15])[cH:16][cH:17]2)[c:18]([CH3:19])[n:20][c:21]([NH2:22])[n:23]1\"},\"mapped_reaction_smiles\":\"C1CCC([O:15][CH2:14][c:13]2[cH:12][cH:11][c:10]([CH2:9][c:8]3[c:7]([NH:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:23][c:21]([NH2:22])[n:20][c:18]3[CH3:19])[cH:17][cH:16]2)OC1>CO.Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][OH:15])[cH:16][cH:17]2)[c:18]([CH3:19])[n:20][c:21]([NH2:22])[n:23]1\"}",
"reactionStep": {
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"molecule": {
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"inchikey": "RBSOGOKGADGHGR-UHFFFAOYSA-N",
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(COC2CCCCO2)cc1"
},
"smiles": "CCCCCNc1nc(N)nc(C)c1Cc1ccc(COC2CCCCO2)cc1",
"reactionStepId": "sa_dce1d010fb35a7675c603440",
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"metadata": "{\"annotations\":{\"ID\":\"US20130045955A1;0580;1335514\",\"rsmi\":\"Cc1cc(C)c(S(=O)(=O)O[c:7]2[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]2[CH2:15][c:16]2[cH:17][cH:18][c:19]([CH2:20][O:21][CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][O:27]3)[cH:28][cH:29]2)c(C)c1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH2:6]>CCCCO>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]1[CH2:15][c:16]1[cH:17][cH:18][c:19]([CH2:20][O:21][CH:22]2[CH2:23][CH2:24][CH2:25][CH2:26][O:27]2)[cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"Cc1cc(C)c(S(=O)(=O)O[c:7]2[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]2[CH2:15][c:16]2[cH:17][cH:18][c:19]([CH2:20][O:21][CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][O:27]3)[cH:28][cH:29]2)c(C)c1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH2:6]>CCCCO>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][c:7]1[n:8][c:9]([NH2:10])[n:11][c:12]([CH3:13])[c:14]1[CH2:15][c:16]1[cH:17][cH:18][c:19]([CH2:20][O:21][CH:22]2[CH2:23][CH2:24][CH2:25][CH2:26][O:27]2)[cH:28][cH:29]1\"}",
"reactionStep": {
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"molecule": {
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"inchikey": "DPBLXKKOBLCELK-UHFFFAOYSA-N",
"smiles": "CCCCCN"
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{
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"metadata": "{\"annotations\":{\"ID\":\"US20130045955A1;0578;1335513\",\"rsmi\":\"Cl[S:7]([c:6]1[c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:36][c:34]1[CH3:35])(=[O:8])=[O:9].[OH:10][c:11]1[n:12][c:13]([NH2:14])[n:15][c:16]([CH3:17])[c:18]1[CH2:19][c:20]1[cH:21][cH:22][c:23]([CH2:24][O:25][CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][O:31]2)[cH:32][cH:33]1>CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([S:7](=[O:8])(=[O:9])[O:10][c:11]2[n:12][c:13]([NH2:14])[n:15][c:16]([CH3:17])[c:18]2[CH2:19][c:20]2[cH:21][cH:22][c:23]([CH2:24][O:25][CH:26]3[CH2:27][CH2:28][CH2:29][CH2:30][O:31]3)[cH:32][cH:33]2)[c:34]([CH3:35])[cH:36]1\"},\"mapped_reaction_smiles\":\"Cl[S:7]([c:6]1[c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:36][c:34]1[CH3:35])(=[O:8])=[O:9].[OH:10][c:11]1[n:12][c:13]([NH2:14])[n:15][c:16]([CH3:17])[c:18]1[CH2:19][c:20]1[cH:21][cH:22][c:23]([CH2:24][O:25][CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][O:31]2)[cH:32][cH:33]1>CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([S:7](=[O:8])(=[O:9])[O:10][c:11]2[n:12][c:13]([NH2:14])[n:15][c:16]([CH3:17])[c:18]2[CH2:19][c:20]2[cH:21][cH:22][c:23]([CH2:24][O:25][CH:26]3[CH2:27][CH2:28][CH2:29][CH2:30][O:31]3)[cH:32][cH:33]2)[c:34]([CH3:35])[cH:36]1\"}",
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},
"smiles": "Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1",
"reactionStepId": null,
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