Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1
InChiKey
VOBQOUPWPGMYQS-ZDUSSCGKSA-N
Route Signature
3614db8e665e9cf83e05289de5769bbf1c46913eda7fc126ff76ee51cd87275b
Synthesis route with 8 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_cbec936d5b0d550634f036d7",
"signature": "3614db8e665e9cf83e05289de5769bbf1c46913eda7fc126ff76ee51cd87275b",
"contentHash": "20dacb810afc2c224b415431ffdd82e2c437f2913f7eb0cf66b8c47450729851",
"length": 8,
"isConvergent": true
},
"target": {
"id": "sa_126f259e22d7a359da8e2a46",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00561",
"moleculeId": "sa_e2386e99aab6f6d46d9ed253",
"smiles": "N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1",
"routeLength": 8,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_e2386e99aab6f6d46d9ed253",
"inchikey": "VOBQOUPWPGMYQS-ZDUSSCGKSA-N",
"smiles": "N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17982",
"routeId": "sa_cbec936d5b0d550634f036d7",
"moleculeId": "sa_e2386e99aab6f6d46d9ed253",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "VOBQOUPWPGMYQS-ZDUSSCGKSA-N",
"smiles": "N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1"
},
"smiles": "N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1",
"reactionStepId": "sa_bf6677c08e2be953c9b3837e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329534A1;0657;1787224\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[c:8]3[c:12]([n:13][cH:14][c:15]2[NH:16][C:17](=[O:18])[c:19]2[cH:20][s:21][c:22](-[c:23]4[c:24]([F:25])[cH:26][cH:27][cH:28][c:29]4[F:30])[n:31]2)[CH2:11][CH2:10][CH2:9]3)[CH2:32]1>CO.ClCCl.O=C(O)C(F)(F)F.N.O>[NH2:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[c:8]3[c:12]([n:13][cH:14][c:15]2[NH:16][C:17](=[O:18])[c:19]2[cH:20][s:21][c:22](-[c:23]4[c:24]([F:25])[cH:26][cH:27][cH:28][c:29]4[F:30])[n:31]2)[CH2:11][CH2:10][CH2:9]3)[CH2:32]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[c:8]3[c:12]([n:13][cH:14][c:15]2[NH:16][C:17](=[O:18])[c:19]2[cH:20][s:21][c:22](-[c:23]4[c:24]([F:25])[cH:26][cH:27][cH:28][c:29]4[F:30])[n:31]2)[CH2:11][CH2:10][CH2:9]3)[CH2:32]1>CO.ClCCl.O=C(O)C(F)(F)F.N.O>[NH2:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[c:8]3[c:12]([n:13][cH:14][c:15]2[NH:16][C:17](=[O:18])[c:19]2[cH:20][s:21][c:22](-[c:23]4[c:24]([F:25])[cH:26][cH:27][cH:28][c:29]4[F:30])[n:31]2)[CH2:11][CH2:10][CH2:9]3)[CH2:32]1\"}",
"reactionStep": {
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"reactionHash": "cb56563551a9b220012305339fe5fac5eb932ae753496bfa6549d11332ccbc70"
},
"children": [
{
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"routeId": "sa_cbec936d5b0d550634f036d7",
"moleculeId": "sa_a8f2d927ea3fafc0c14d448f",
"parentId": "17982",
"isLeaf": false,
"molecule": {
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"inchikey": "LQCVZIQSBGIVFX-INIZCTEOSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1"
},
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1",
"reactionStepId": "sa_cdd0952dd4a1833944684bcb",
"template": null,
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"reactionStep": {
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"reactionHash": "b1f474609cf5b26452acc800aef822485185f34d1b1700b2ac1b4fc54a626bad"
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"children": [
{
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"moleculeId": "sa_bbc782206d9b8cd7b6e9ebd9",
"parentId": "17983",
"isLeaf": false,
"molecule": {
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"inchikey": "OTYUISIBOBUOEO-UHFFFAOYSA-N",
"smiles": "O=C(O)c1csc(-c2c(F)cccc2F)n1"
},
"smiles": "O=C(O)c1csc(-c2c(F)cccc2F)n1",
"reactionStepId": "sa_113c28c72e34173513f5dc92",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329534A1;0554;1787176\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][s:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]2[F:15])[n:16]1>C1CCOC1.CCOC(C)=O.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][s:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]2[F:15])[n:16]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][s:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]2[F:15])[n:16]1>C1CCOC1.CCOC(C)=O.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][s:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]2[F:15])[n:16]1\"}",
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"reactionHash": "a085569134c8c2a34f6fd72a3e52694f4c468ba83c19ce78417d62873f2e0d96"
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"children": [
{
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"moleculeId": "sa_4777b31d6364650b09c67a5a",
"parentId": "17984",
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"molecule": {
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"inchikey": "DDPCNNSTYGJTTL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1csc(-c2c(F)cccc2F)n1"
},
"smiles": "CCOC(=O)c1csc(-c2c(F)cccc2F)n1",
"reactionStepId": "sa_9c55412ef3ccf7c65f8b19df",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329534A1;0552;1787175\",\"rsmi\":\"Br[c:9]1[s:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:18]1.CC1(C)OB([c:10]2[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]2[F:17])OC1(C)C>CC(C)(C)[PH]([Pd][PH](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.CCN(C(C)C)C(C)C>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][s:8][c:9](-[c:10]2[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]2[F:17])[n:18]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[s:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:18]1.CC1(C)OB([c:10]2[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]2[F:17])OC1(C)C>CC(C)(C)[PH]([Pd][PH](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.CCN(C(C)C)C(C)C>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][s:8][c:9](-[c:10]2[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]2[F:17])[n:18]1\"}",
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"smiles": "CC1(C)OB(c2c(F)cccc2F)OC1(C)C"
},
"smiles": "CC1(C)OB(c2c(F)cccc2F)OC1(C)C",
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{
"id": "17987",
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"molecule": {
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"inchikey": "CNHISCQPKKGDPO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1csc(Br)n1"
},
"smiles": "CCOC(=O)c1csc(Br)n1",
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}
]
}
]
},
{
"id": "17988",
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"moleculeId": "sa_63da6ecdad4301c1555227a7",
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCN(c2c(N)cnc3c2CCC3)C1"
},
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"reactionStepId": "sa_2a2c7240e0738a18f78e1866",
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