Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cnc(N2CCC(n3ccc4cc(-c5ccc(-n6cnnn6)cc5)c(F)cc43)CC2)nc1
InChiKey
LHAKCOASIYLHPJ-UHFFFAOYSA-N
Route Signature
9d3c734fbfcccf91390e26f64fdbfb1f49e8bf266e254803ddad5e1279d48025
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_e69ca0fa7f1bc6c0e1e5554a",
"signature": "9d3c734fbfcccf91390e26f64fdbfb1f49e8bf266e254803ddad5e1279d48025",
"contentHash": "eb885c1531187996e6197ac2e78ee75ed22dd15858e3ec56051ee5528b8ad943",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_5db38e5d589e2483a339dfe9",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-00602",
"moleculeId": "sa_001f50810117a7fed93f1936",
"smiles": "CCc1cnc(N2CCC(n3ccc4cc(-c5ccc(-n6cnnn6)cc5)c(F)cc43)CC2)nc1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_001f50810117a7fed93f1936",
"inchikey": "LHAKCOASIYLHPJ-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N2CCC(n3ccc4cc(-c5ccc(-n6cnnn6)cc5)c(F)cc43)CC2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "977",
"routeId": "sa_e69ca0fa7f1bc6c0e1e5554a",
"moleculeId": "sa_001f50810117a7fed93f1936",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_001f50810117a7fed93f1936",
"inchikey": "LHAKCOASIYLHPJ-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N2CCC(n3ccc4cc(-c5ccc(-n6cnnn6)cc5)c(F)cc43)CC2)nc1"
},
"smiles": "CCc1cnc(N2CCC(n3ccc4cc(-c5ccc(-n6cnnn6)cc5)c(F)cc43)CC2)nc1",
"reactionStepId": "sa_741a55c9e1779dafe76b1349",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140018380A1;0276;1473557\",\"rsmi\":\"Br[c:16]1[cH:15][c:14]2[cH:13][cH:12][n:11]([CH:10]3[CH2:9][CH2:8][N:7]([c:6]4[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:35][n:34]4)[CH2:33][CH2:32]3)[c:31]2[cH:30][c:28]1[F:29].CC1(C)OB([c:17]2[cH:18][cH:19][c:20](-[n:21]3[cH:22][n:23][n:24][n:25]3)[cH:26][cH:27]2)OC1(C)C>>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([n:11]3[cH:12][cH:13][c:14]4[cH:15][c:16](-[c:17]5[cH:18][cH:19][c:20](-[n:21]6[cH:22][n:23][n:24][n:25]6)[cH:26][cH:27]5)[c:28]([F:29])[cH:30][c:31]34)[CH2:32][CH2:33]2)[n:34][cH:35]1\"},\"mapped_reaction_smiles\":\"Br[c:16]1[cH:15][c:14]2[cH:13][cH:12][n:11]([CH:10]3[CH2:9][CH2:8][N:7]([c:6]4[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:35][n:34]4)[CH2:33][CH2:32]3)[c:31]2[cH:30][c:28]1[F:29].CC1(C)OB([c:17]2[cH:18][cH:19][c:20](-[n:21]3[cH:22][n:23][n:24][n:25]3)[cH:26][cH:27]2)OC1(C)C>>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([n:11]3[cH:12][cH:13][c:14]4[cH:15][c:16](-[c:17]5[cH:18][cH:19][c:20](-[n:21]6[cH:22][n:23][n:24][n:25]6)[cH:26][cH:27]5)[c:28]([F:29])[cH:30][c:31]34)[CH2:32][CH2:33]2)[n:34][cH:35]1\"}",
"reactionStep": {
"id": "sa_741a55c9e1779dafe76b1349",
"reactionHash": "090c3c1e461023af73f72fc65673250248bd3ffdeb525f0e621376f52862bb80"
},
"children": [
{
"id": "978",
"routeId": "sa_e69ca0fa7f1bc6c0e1e5554a",
"moleculeId": "sa_9dda20e099a85ce6c4ca03bc",
"parentId": "977",
"isLeaf": false,
"molecule": {
"id": "sa_9dda20e099a85ce6c4ca03bc",
"inchikey": "CEWDCFIKLZXJOU-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(-n3cnnn3)cc2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(-n3cnnn3)cc2)OC1(C)C",
"reactionStepId": "sa_99502ce8691fd3ea041c6999",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140018380A1;0159;1473526\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9](-[n:10]2[cH:11][n:12][n:13][n:14]2)[cH:15][cH:16]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:18]([CH3:19])([CH3:20])[O:17]2)OC1(C)C>C1COCCO1.CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9](-[n:10]3[cH:11][n:12][n:13][n:14]3)[cH:15][cH:16]2)[O:17][C:18]1([CH3:19])[CH3:20]\"},\"mapped_reaction_smiles\":\"Br[c:6]1[cH:7][cH:8][c:9](-[n:10]2[cH:11][n:12][n:13][n:14]2)[cH:15][cH:16]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:18]([CH3:19])([CH3:20])[O:17]2)OC1(C)C>C1COCCO1.CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9](-[n:10]3[cH:11][n:12][n:13][n:14]3)[cH:15][cH:16]2)[O:17][C:18]1([CH3:19])[CH3:20]\"}",
"reactionStep": {
"id": "sa_99502ce8691fd3ea041c6999",
"reactionHash": "9d92c19c58e4cefd1ef9550aba8b36e883ad3314bac623a2ea4b694d69955d8b"
},
"children": [
{
"id": "979",
"routeId": "sa_e69ca0fa7f1bc6c0e1e5554a",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "978",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "980",
"routeId": "sa_e69ca0fa7f1bc6c0e1e5554a",
"moleculeId": "sa_d0b6cb162de062ce3347f4dc",
"parentId": "978",
"isLeaf": true,
"molecule": {
"id": "sa_d0b6cb162de062ce3347f4dc",
"inchikey": "SFMSAALWEDCZFB-UHFFFAOYSA-N",
"smiles": "Brc1ccc(-n2cnnn2)cc1"
},
"smiles": "Brc1ccc(-n2cnnn2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "981",
"routeId": "sa_e69ca0fa7f1bc6c0e1e5554a",
"moleculeId": "sa_011d8a61cc970d70e22b1684",
"parentId": "977",
"isLeaf": false,
"molecule": {
"id": "sa_011d8a61cc970d70e22b1684",
"inchikey": "CPWMOVOUOJUXQX-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N2CCC(n3ccc4cc(Br)c(F)cc43)CC2)nc1"
},
"smiles": "CCc1cnc(N2CCC(n3ccc4cc(Br)c(F)cc43)CC2)nc1",
"reactionStepId": "sa_3627a465d694a17a1853fcb5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140018380A1;0209;1473539\",\"rsmi\":\"CS(=O)(=O)O[CH:10]1[CH2:9][CH2:8][N:7]([c:6]2[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:25][n:24]2)[CH2:23][CH2:22]1.[nH:11]1[cH:12][cH:13][c:14]2[cH:15][c:16]([Br:17])[c:18]([F:19])[cH:20][c:21]12>>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([n:11]3[cH:12][cH:13][c:14]4[cH:15][c:16]([Br:17])[c:18]([F:19])[cH:20][c:21]34)[CH2:22][CH2:23]2)[n:24][cH:25]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH:10]1[CH2:9][CH2:8][N:7]([c:6]2[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:25][n:24]2)[CH2:23][CH2:22]1.[nH:11]1[cH:12][cH:13][c:14]2[cH:15][c:16]([Br:17])[c:18]([F:19])[cH:20][c:21]12>>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([n:11]3[cH:12][cH:13][c:14]4[cH:15][c:16]([Br:17])[c:18]([F:19])[cH:20][c:21]34)[CH2:22][CH2:23]2)[n:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_3627a465d694a17a1853fcb5",
"reactionHash": "9667c806d3bed77a4183afe69bac938704f7a7e1611aa1ac4038668c4cfb5965"
},
"children": [
{
"id": "982",
"routeId": "sa_e69ca0fa7f1bc6c0e1e5554a",
"moleculeId": "sa_11465b7c7043c5f0fab6d568",
"parentId": "981",
"isLeaf": false,
"molecule": {
"id": "sa_11465b7c7043c5f0fab6d568",
"inchikey": "CYUJKTDJLYEDBZ-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N2CCC(OS(C)(=O)=O)CC2)nc1"
},
"smiles": "CCc1cnc(N2CCC(OS(C)(=O)=O)CC2)nc1",
"reactionStepId": "sa_b910c60889f54b76c4dc14c0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140018380A1;0147;1473522\",\"rsmi\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([OH:11])[CH2:16][CH2:17]2)[n:18][cH:19]1>CCN(CC)CC.ClCCl.O>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([O:11][S:12]([CH3:13])(=[O:14])=[O:15])[CH2:16][CH2:17]2)[n:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([OH:11])[CH2:16][CH2:17]2)[n:18][cH:19]1>CCN(CC)CC.ClCCl.O>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([O:11][S:12]([CH3:13])(=[O:14])=[O:15])[CH2:16][CH2:17]2)[n:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_b910c60889f54b76c4dc14c0",
"reactionHash": "ae1983f7c4d263685792035775d898d4eaaad3b31fcc9ce609c9f89b763d9eab"
},
"children": [
{
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"moleculeId": "sa_9d730cd783f2ac5e5265d9d0",
"parentId": "982",
"isLeaf": false,
"molecule": {
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"inchikey": "KZGKADVGVHLURS-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N2CCC(O)CC2)nc1"
},
"smiles": "CCc1cnc(N2CCC(O)CC2)nc1",
"reactionStepId": "sa_d3c76929fd28122daf563c17",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140018380A1;0144;1473521\",\"rsmi\":\"Cl[c:6]1[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:15][n:14]1.[NH:7]1[CH2:8][CH2:9][CH:10]([OH:11])[CH2:12][CH2:13]1>CC#N.CCN(C(C)C)C(C)C.O>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([OH:11])[CH2:12][CH2:13]2)[n:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Cl[c:6]1[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:15][n:14]1.[NH:7]1[CH2:8][CH2:9][CH:10]([OH:11])[CH2:12][CH2:13]1>CC#N.CCN(C(C)C)C(C)C.O>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([OH:11])[CH2:12][CH2:13]2)[n:14][cH:15]1\"}",
"reactionStep": {
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"reactionHash": "feafa7ee720c3377d66f8ecf46abf57661e3d075e22f60e3b8260ba6d29c3861"
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"children": [
{
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"moleculeId": "sa_b7bf82c61690ec3a9ded2925",
"parentId": "983",
"isLeaf": true,
"molecule": {
"id": "sa_b7bf82c61690ec3a9ded2925",
"inchikey": "BGLLZQRUXJGTAD-UHFFFAOYSA-N",
"smiles": "CCc1cnc(Cl)nc1"
},
"smiles": "CCc1cnc(Cl)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
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},
{
"id": "985",
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"moleculeId": "sa_49013ccb2f74ad800601ccf1",
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"molecule": {
"id": "sa_49013ccb2f74ad800601ccf1",
"inchikey": "HDOWRFHMPULYOA-UHFFFAOYSA-N",
"smiles": "OC1CCNCC1"
},
"smiles": "OC1CCNCC1",
"reactionStepId": null,
"template": null,
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}
]
},
{
"id": "986",
"routeId": "sa_e69ca0fa7f1bc6c0e1e5554a",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "982",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
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}
]
},
{
"id": "987",
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"moleculeId": "sa_60fcbd89a4b4877a8ad01496",
"parentId": "981",
"isLeaf": false,
"molecule": {
"id": "sa_60fcbd89a4b4877a8ad01496",
"inchikey": "HAKIMTKXOCVWRH-UHFFFAOYSA-N",
"smiles": "Fc1cc2[nH]ccc2cc1Br"
},
"smiles": "Fc1cc2[nH]ccc2cc1Br",
"reactionStepId": "sa_fb1a899bd76fcadec404065f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140018380A1;0206;1473538\",\"rsmi\":\"C[Si](C)(C)[C:8]#[C:7][c:6]1[cH:5][c:3]([Br:4])[c:2]([F:1])[cH:11][c:10]1[NH2:9]>CC(C)(C)O.CCOC(C)=O.CN(C)C=O.[K+]>[F:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[cH:7][cH:8][nH:9][c:10]2[cH:11]1\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[C:8]#[C:7][c:6]1[cH:5][c:3]([Br:4])[c:2]([F:1])[cH:11][c:10]1[NH2:9]>CC(C)(C)O.CCOC(C)=O.CN(C)C=O.[K+]>[F:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[cH:7][cH:8][nH:9][c:10]2[cH:11]1\"}",
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"molecule": {
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"smiles": "C[Si](C)(C)C#Cc1cc(Br)c(F)cc1N"
},
"smiles": "C[Si](C)(C)C#Cc1cc(Br)c(F)cc1N",
"reactionStepId": "sa_41fa056205b61e00c87688da",
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"metadata": "{\"annotations\":{\"ID\":\"US20140018380A1;0203;1473537\",\"rsmi\":\"I[c:7]1[c:8]([NH2:9])[cH:10][c:11]([F:12])[c:13]([Br:14])[cH:15]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([NH2:9])[cH:10][c:11]([F:12])[c:13]([Br:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"I[c:7]1[c:8]([NH2:9])[cH:10][c:11]([F:12])[c:13]([Br:14])[cH:15]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([NH2:9])[cH:10][c:11]([F:12])[c:13]([Br:14])[cH:15]1\"}",
"reactionStep": {
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"children": [
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"molecule": {
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"smiles": "C#C[Si](C)(C)C"
},
"smiles": "C#C[Si](C)(C)C",
"reactionStepId": null,
"template": null,
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},
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