Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1
InChiKey
ADECUQYWGSIQCQ-UHFFFAOYSA-N
Route Signature
18fbf9848a94dabcbb66778dfdc77c0f31e604b349a8f369d6c535581befb749
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d7f0285980bfb8ee3bfe13db",
"signature": "18fbf9848a94dabcbb66778dfdc77c0f31e604b349a8f369d6c535581befb749",
"contentHash": "0e1c5d62a780bc59cbfc04a8994a3ba571d818c5ed9baaef5b6c2d07d3f7f94a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_5b2502c71236760045eacb39",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00244",
"moleculeId": "sa_5a967c8121998f427660ad17",
"smiles": "CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5a967c8121998f427660ad17",
"inchikey": "ADECUQYWGSIQCQ-UHFFFAOYSA-N",
"smiles": "CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17854",
"routeId": "sa_d7f0285980bfb8ee3bfe13db",
"moleculeId": "sa_5a967c8121998f427660ad17",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5a967c8121998f427660ad17",
"inchikey": "ADECUQYWGSIQCQ-UHFFFAOYSA-N",
"smiles": "CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1"
},
"smiles": "CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1",
"reactionStepId": "sa_03fbfe0b584cd82e04a64451",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009686A1;0518;1818293\",\"rsmi\":\"O=[C:2]([CH3:1])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1.[NH3:3]>C1CCOC1.CC(=O)O.CO.Cl.O.BC#N.[Na+]>[CH3:1][CH:2]([NH2:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1\"},\"mapped_reaction_smiles\":\"O=[C:2]([CH3:1])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1.[NH3:3]>C1CCOC1.CC(=O)O.CO.Cl.O.BC#N.[Na+]>[CH3:1][CH:2]([NH2:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1\"}",
"reactionStep": {
"id": "sa_03fbfe0b584cd82e04a64451",
"reactionHash": "fbded249b3c6e86db03aa282dcdd3341ff93f32850c14179fdba9050f77fa47c"
},
"children": [
{
"id": "17855",
"routeId": "sa_d7f0285980bfb8ee3bfe13db",
"moleculeId": "sa_d6f15710f1157033e7156fcd",
"parentId": "17854",
"isLeaf": false,
"molecule": {
"id": "sa_d6f15710f1157033e7156fcd",
"inchikey": "MHBVMQSXQLYCRO-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1"
},
"smiles": "CC(=O)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1",
"reactionStepId": "sa_53c5adf3312b72c4303c048d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009686A1;0516;1818292\",\"rsmi\":\"Cl[c:9]1[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]2[c:18]([C:19]3([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]3)[cH:25][cH:26][cH:27][cH:28]2)[n:29]1.[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:30][n:31]1>C1COCCO1.CC(=O)O.CC(=O)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1\"},\"mapped_reaction_smiles\":\"Cl[c:9]1[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]2[c:18]([C:19]3([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]3)[cH:25][cH:26][cH:27][cH:28]2)[n:29]1.[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:30][n:31]1>C1COCCO1.CC(=O)O.CC(=O)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1\"}",
"reactionStep": {
"id": "sa_53c5adf3312b72c4303c048d",
"reactionHash": "cb9b374e0a97e15dafb037b20d75ab4c489efcce48af86e53589c319164647b0"
},
"children": [
{
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"routeId": "sa_d7f0285980bfb8ee3bfe13db",
"moleculeId": "sa_8157cc6534ee9b6c7524ab72",
"parentId": "17855",
"isLeaf": false,
"molecule": {
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"inchikey": "KDTBEIPBHBHNOY-UHFFFAOYSA-N",
"smiles": "NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1"
},
"smiles": "NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1",
"reactionStepId": "sa_37004601d150dbc61d3af9c0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009686A1;0447;1818256\",\"rsmi\":\"[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[C:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>CCN(C(C)C)C(C)C.CO.O=[Pt]>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([CH2:7][CH2:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"},\"mapped_reaction_smiles\":\"[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[C:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>CCN(C(C)C)C(C)C.CO.O=[Pt]>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([CH2:7][CH2:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"reactionStep": {
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"reactionHash": "876ec0408c5cbc9ec789400b0e46bdcc4468b7578ce91c53d852681c956caf68"
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"children": [
{
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"moleculeId": "sa_98994dea8fb9adf46172cd57",
"parentId": "17856",
"isLeaf": false,
"molecule": {
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"inchikey": "RHWQROAAVHPQKJ-UHFFFAOYSA-N",
"smiles": "NC(=O)C1(c2ccccc2C#Cc2nc(Cl)ncc2Cl)CC1"
},
"smiles": "NC(=O)C1(c2ccccc2C#Cc2nc(Cl)ncc2Cl)CC1",
"reactionStepId": "sa_901460b328c2dd3092866166",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009686A1;0446;1818255\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[Cl:16].[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[CH:8])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1COCCO1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[C:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"},\"mapped_reaction_smiles\":\"Cl[c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[Cl:16].[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[CH:8])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1COCCO1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[C:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"reactionStep": {
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"reactionHash": "6f61cb67eb2d68a0952d84f07c12155ce3bd8fa5cb3ed02bb064af7a867c8366"
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"children": [
{
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"moleculeId": "sa_fde86ac4eaa353047ff34d33",
"parentId": "17857",
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"molecule": {
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"inchikey": "GIKMWFAAEIACRF-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Cl)c(Cl)n1"
},
"smiles": "Clc1ncc(Cl)c(Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
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},
{
"id": "17859",
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"moleculeId": "sa_2cedcb11d279c9bf179733b2",
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"molecule": {
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"inchikey": "MUWHLDOWBATGDG-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1C1(C(N)=O)CC1"
},
"smiles": "C#Cc1ccccc1C1(C(N)=O)CC1",
"reactionStepId": "sa_9ec21a5d0330d3a64472d169",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009686A1;0408;1818232\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[c:4]([C:5]2([C:6]([NH2:7])=[O:8])[CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.ClCCl.O.F>[CH:1]#[C:2][c:3]1[c:4]([C:5]2([C:6]([NH2:7])=[O:8])[CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[c:4]([C:5]2([C:6]([NH2:7])=[O:8])[CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.ClCCl.O.F>[CH:1]#[C:2][c:3]1[c:4]([C:5]2([C:6]([NH2:7])=[O:8])[CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"}",
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},
"smiles": "C[Si](C)(C)C#Cc1ccccc1C1(C(N)=O)CC1",
"reactionStepId": "sa_fba6a78bd904a986570fc938",
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"metadata": "{\"annotations\":{\"ID\":\"US20160009686A1;0407;1818231\",\"rsmi\":\"I[c:7]1[c:8]([C:9]2([C:10]([NH2:11])=[O:12])[CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Cu]I>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([C:9]2([C:10]([NH2:11])=[O:12])[CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"I[c:7]1[c:8]([C:9]2([C:10]([NH2:11])=[O:12])[CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Cu]I>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([C:9]2([C:10]([NH2:11])=[O:12])[CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}",
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{
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"metadata": "{\"annotations\":{\"ID\":\"US20160009686A1;0406;1818230\",\"rsmi\":\"O[C:2](=[O:3])[C:4]1([c:5]2[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13]1.[NH3:1]>C1CCOC1.CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.O=C(O)O.On1nnc2ccccc21.N>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:3])[C:4]1([c:5]2[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13]1.[NH3:1]>C1CCOC1.CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.O=C(O)O.On1nnc2ccccc21.N>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13]1\"}",
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"smiles": "N"
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"smiles": "N",
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},
{
"id": "17864",
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"smiles": "O=C(O)C1(c2ccccc2I)CC1"
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"smiles": "O=C(O)C1(c2ccccc2I)CC1",
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