Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)nn1
InChiKey
CEURPBLHYBCPNT-UHFFFAOYSA-N
Route Signature
d60df592a3c02161c2f7f6300af27f7aba604f1b053ac21e5fd566547f503b4c
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b2925a7f46605235d1ebfcad",
"signature": "d60df592a3c02161c2f7f6300af27f7aba604f1b053ac21e5fd566547f503b4c",
"contentHash": "dfdfd009262ffe53a8819d8b3eef3241e5e0e966c4d325c5a01633dfaa6967e6",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_498636d90ef2eea76881f218",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00026",
"moleculeId": "sa_b7248e16279a3a9fdb8ae6ad",
"smiles": "Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)nn1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b7248e16279a3a9fdb8ae6ad",
"inchikey": "CEURPBLHYBCPNT-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)nn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17402",
"routeId": "sa_b2925a7f46605235d1ebfcad",
"moleculeId": "sa_b7248e16279a3a9fdb8ae6ad",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b7248e16279a3a9fdb8ae6ad",
"inchikey": "CEURPBLHYBCPNT-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)nn1"
},
"smiles": "Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)nn1",
"reactionStepId": "sa_0c0efe6c36acf49acd6e1afb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150252022A1;0406;1750513\",\"rsmi\":\"C[Si](C)(C)[CH2:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]3[c:9]([cH:10]2)[cH:11][cH:12][n:13]3[CH2:14][CH:15]2[CH2:16][CH2:17][N:18]([C:19](=[O:20])[CH2:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[CH2:29][CH2:30]2)[n:31][n:32]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.O.F>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]3[c:9]([cH:10]2)[cH:11][cH:12][n:13]3[CH2:14][CH:15]2[CH2:16][CH2:17][N:18]([C:19](=[O:20])[CH2:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[CH2:29][CH2:30]2)[n:31][n:32]1\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[CH2:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]3[c:9]([cH:10]2)[cH:11][cH:12][n:13]3[CH2:14][CH:15]2[CH2:16][CH2:17][N:18]([C:19](=[O:20])[CH2:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[CH2:29][CH2:30]2)[n:31][n:32]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.O.F>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]3[c:9]([cH:10]2)[cH:11][cH:12][n:13]3[CH2:14][CH:15]2[CH2:16][CH2:17][N:18]([C:19](=[O:20])[CH2:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[CH2:29][CH2:30]2)[n:31][n:32]1\"}",
"reactionStep": {
"id": "sa_0c0efe6c36acf49acd6e1afb",
"reactionHash": "7624649621f8e025e630722e01cdb90627b8af96c8d34e6e26b41c54ac4d8166"
},
"children": [
{
"id": "17403",
"routeId": "sa_b2925a7f46605235d1ebfcad",
"moleculeId": "sa_f5dd67eea1b5407299982506",
"parentId": "17402",
"isLeaf": false,
"molecule": {
"id": "sa_f5dd67eea1b5407299982506",
"inchikey": "RZHUYIHPDVSPRA-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)nn1"
},
"smiles": "C[Si](C)(C)Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)nn1",
"reactionStepId": "sa_74cfe615607f935f999d1b42",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150252022A1;0405;1750512\",\"rsmi\":\"[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][N:6]=[N+:36]=[N-:35].[CH:7]#[C:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([cH:14]1)[cH:15][cH:16][n:17]2[CH2:18][CH:19]1[CH2:20][CH2:21][N:22]([C:23](=[O:24])[CH2:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:33][CH2:34]1>CCOC(C)=O.CS(C)=O.ClCCl.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Na+]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][n:6]1[cH:7][c:8](-[c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:14]2)[cH:15][cH:16][n:17]3[CH2:18][CH:19]2[CH2:20][CH2:21][N:22]([C:23](=[O:24])[CH2:25][CH2:26][c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[CH2:33][CH2:34]2)[n:35][n:36]1\"},\"mapped_reaction_smiles\":\"[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][N:6]=[N+:36]=[N-:35].[CH:7]#[C:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([cH:14]1)[cH:15][cH:16][n:17]2[CH2:18][CH:19]1[CH2:20][CH2:21][N:22]([C:23](=[O:24])[CH2:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:33][CH2:34]1>CCOC(C)=O.CS(C)=O.ClCCl.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Na+]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][n:6]1[cH:7][c:8](-[c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:14]2)[cH:15][cH:16][n:17]3[CH2:18][CH:19]2[CH2:20][CH2:21][N:22]([C:23](=[O:24])[CH2:25][CH2:26][c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[CH2:33][CH2:34]2)[n:35][n:36]1\"}",
"reactionStep": {
"id": "sa_74cfe615607f935f999d1b42",
"reactionHash": "fe7beb27bbac14d1b6f8b543a44647b990264d0a5e2c4ba9598669c043e4a0b4"
},
"children": [
{
"id": "17404",
"routeId": "sa_b2925a7f46605235d1ebfcad",
"moleculeId": "sa_57d3e77205add9f7e2aea397",
"parentId": "17403",
"isLeaf": false,
"molecule": {
"id": "sa_57d3e77205add9f7e2aea397",
"inchikey": "BRHYLFKNHDPGMS-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc2c(ccn2CC2CCN(C(=O)CCc3ccccc3)CC2)c1"
},
"smiles": "C#Cc1ccc2c(ccn2CC2CCN(C(=O)CCc3ccccc3)CC2)c1",
"reactionStepId": "sa_92db1b0c465e74f6458bb3a0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150252022A1;0217;1750425\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[cH:9][cH:10][n:11]2[CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([C:17](=[O:18])[CH2:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28]1>CCOC(C)=O.CO.O.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[cH:9][cH:10][n:11]2[CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([C:17](=[O:18])[CH2:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28]1\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[cH:9][cH:10][n:11]2[CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([C:17](=[O:18])[CH2:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28]1>CCOC(C)=O.CO.O.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[cH:9][cH:10][n:11]2[CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([C:17](=[O:18])[CH2:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28]1\"}",
"reactionStep": {
"id": "sa_92db1b0c465e74f6458bb3a0",
"reactionHash": "3803ddef29aa10a0cd507a942f859dc8a79597fa89efc31642d2e76e986abfcc"
},
"children": [
{
"id": "17405",
"routeId": "sa_b2925a7f46605235d1ebfcad",
"moleculeId": "sa_2a31a6b0564df820ad3b0490",
"parentId": "17404",
"isLeaf": false,
"molecule": {
"id": "sa_2a31a6b0564df820ad3b0490",
"inchikey": "NIDNLHDGOHSCDJ-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1ccc2c(ccn2CC2CCN(C(=O)CCc3ccccc3)CC2)c1"
},
"smiles": "C[Si](C)(C)C#Cc1ccc2c(ccn2CC2CCN(C(=O)CCc3ccccc3)CC2)c1",
"reactionStepId": "sa_843d7db1229db991c3e73c9c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150252022A1;0216;1750424\",\"rsmi\":\"Br[c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:12]1)[cH:13][cH:14][n:15]2[CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([C:21](=[O:22])[CH2:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:12]1)[cH:13][cH:14][n:15]2[CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([C:21](=[O:22])[CH2:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1\"},\"mapped_reaction_smiles\":\"Br[c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:12]1)[cH:13][cH:14][n:15]2[CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([C:21](=[O:22])[CH2:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:12]1)[cH:13][cH:14][n:15]2[CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([C:21](=[O:22])[CH2:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1\"}",
"reactionStep": {
"id": "sa_843d7db1229db991c3e73c9c",
"reactionHash": "1425335e159792ebbcaab7dd4aa96a88b09911e3fd1daf35875e6755016b8519"
},
"children": [
{
"id": "17406",
"routeId": "sa_b2925a7f46605235d1ebfcad",
"moleculeId": "sa_95a9277ba0d873f43bb42b7f",
"parentId": "17405",
"isLeaf": true,
"molecule": {
"id": "sa_95a9277ba0d873f43bb42b7f",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"smiles": "C#C[Si](C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17407",
"routeId": "sa_b2925a7f46605235d1ebfcad",
"moleculeId": "sa_3cfe2d925014b3d6a50d43eb",
"parentId": "17405",
"isLeaf": false,
"molecule": {
"id": "sa_3cfe2d925014b3d6a50d43eb",
"inchikey": "FWCXUUPWBLNLRZ-UHFFFAOYSA-N",
"smiles": "O=C(CCc1ccccc1)N1CCC(Cn2ccc3cc(Br)ccc32)CC1"
},
"smiles": "O=C(CCc1ccccc1)N1CCC(Cn2ccc3cc(Br)ccc32)CC1",
"reactionStepId": "sa_3cf1751c25bff17b892ba91b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150252022A1;0214;1750423\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1.[NH:11]1[CH2:12][CH2:13][CH:14]([CH2:15][n:16]2[cH:17][cH:18][c:19]3[cH:20][c:21]([Br:22])[cH:23][cH:24][c:25]23)[CH2:26][CH2:27]1>CCN(CC)CC.CO.ClCCl.ClCCl.O>[O:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([CH2:15][n:16]2[cH:17][cH:18][c:19]3[cH:20][c:21]([Br:22])[cH:23][cH:24][c:25]23)[CH2:26][CH2:27]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1.[NH:11]1[CH2:12][CH2:13][CH:14]([CH2:15][n:16]2[cH:17][cH:18][c:19]3[cH:20][c:21]([Br:22])[cH:23][cH:24][c:25]23)[CH2:26][CH2:27]1>CCN(CC)CC.CO.ClCCl.ClCCl.O>[O:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([CH2:15][n:16]2[cH:17][cH:18][c:19]3[cH:20][c:21]([Br:22])[cH:23][cH:24][c:25]23)[CH2:26][CH2:27]1\"}",
"reactionStep": {
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"reactionHash": "de2c3964e7ea7f2f698788057a5d04fe1beb3652e81207dffda1dffd5a0def87"
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"children": [
{
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"routeId": "sa_b2925a7f46605235d1ebfcad",
"moleculeId": "sa_d3d90b8a1fc1b86c5dc67611",
"parentId": "17407",
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"molecule": {
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"inchikey": "MFEILWXBDBCWKF-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCc1ccccc1"
},
"smiles": "O=C(Cl)CCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
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},
{
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"molecule": {
"id": "sa_11cbbc1e35edb3853dd6f4a3",
"inchikey": "WQUMAAIAIPHASR-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(ccn2CC2CCNCC2)c1"
},
"smiles": "Brc1ccc2c(ccn2CC2CCNCC2)c1",
"reactionStepId": "sa_62aca0e44fcea8c6f10d2461",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150252022A1;0213;1750422\",\"rsmi\":\"CC(C)(C)OC(=O)[N:15]1[CH2:14][CH2:13][CH:12]([CH2:11][n:10]2[c:5]3[cH:4][cH:3][c:2]([Br:1])[cH:7][c:6]3[cH:8][cH:9]2)[CH2:17][CH2:16]1>C1COCCO1.CO.Cl.ClCCl>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[cH:8][cH:9][n:10]2[CH2:11][CH:12]1[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:15]1[CH2:14][CH2:13][CH:12]([CH2:11][n:10]2[c:5]3[cH:4][cH:3][c:2]([Br:1])[cH:7][c:6]3[cH:8][cH:9]2)[CH2:17][CH2:16]1>C1COCCO1.CO.Cl.ClCCl>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[cH:8][cH:9][n:10]2[CH2:11][CH:12]1[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]1\"}",
"reactionStep": {
"id": "sa_62aca0e44fcea8c6f10d2461",
"reactionHash": "c2f30552dcb4f6a7dc0a3cb6f3b61de558e13d9cd07f9e5fa8c8c82ab0c9dae2"
},
"children": [
{
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"routeId": "sa_b2925a7f46605235d1ebfcad",
"moleculeId": "sa_1207931f1a04657eeb5f6f7c",
"parentId": "17409",
"isLeaf": false,
"molecule": {
"id": "sa_1207931f1a04657eeb5f6f7c",
"inchikey": "NGWXHGRLFAXTFA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Cn2ccc3cc(Br)ccc32)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(Cn2ccc3cc(Br)ccc32)CC1",
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