Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN1CCC(Oc2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)CC1
InChiKey
SWIGFDMNFAYCKN-UHFFFAOYSA-N
Route Signature
9188554dda7c6e9642bccb003a99ea0418f19591f31344d549258a4effd10bc3
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_cd17a88f4574f3e679082d7b",
"signature": "9188554dda7c6e9642bccb003a99ea0418f19591f31344d549258a4effd10bc3",
"contentHash": "2c1e01128488de03d0dd1b27c199bb4c9f49676c1af6b8ad9c841b4ed254c213",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_9c20e09b5fc282026b9588fd",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00078",
"moleculeId": "sa_51f7556c0dc5eeddce1ffb41",
"smiles": "COCCN1CCC(Oc2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)CC1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_51f7556c0dc5eeddce1ffb41",
"inchikey": "SWIGFDMNFAYCKN-UHFFFAOYSA-N",
"smiles": "COCCN1CCC(Oc2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "27",
"routeId": "sa_cd17a88f4574f3e679082d7b",
"moleculeId": "sa_51f7556c0dc5eeddce1ffb41",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_51f7556c0dc5eeddce1ffb41",
"inchikey": "SWIGFDMNFAYCKN-UHFFFAOYSA-N",
"smiles": "COCCN1CCC(Oc2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)CC1"
},
"smiles": "COCCN1CCC(Oc2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)CC1",
"reactionStepId": "sa_f95be7ce5d8c0857180130b5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110053897A1;0432;1021163\",\"rsmi\":\"Br[CH2:4][CH2:3][O:2][CH3:1].[NH:5]1[CH2:6][CH2:7][CH:8]([O:9][c:10]2[cH:11][c:12]([NH:13][c:14]3[n:15][c:16]([NH:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]4[c:23](=[O:24])[n:25]([CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]4[cH:32]3)[n:33][cH:34][n:35]2)[CH2:36][CH2:37]1>CN(C)C=O>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([O:9][c:10]2[cH:11][c:12]([NH:13][c:14]3[n:15][c:16]([NH:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]4[c:23](=[O:24])[n:25]([CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]4[cH:32]3)[n:33][cH:34][n:35]2)[CH2:36][CH2:37]1\"},\"mapped_reaction_smiles\":\"Br[CH2:4][CH2:3][O:2][CH3:1].[NH:5]1[CH2:6][CH2:7][CH:8]([O:9][c:10]2[cH:11][c:12]([NH:13][c:14]3[n:15][c:16]([NH:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]4[c:23](=[O:24])[n:25]([CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]4[cH:32]3)[n:33][cH:34][n:35]2)[CH2:36][CH2:37]1>CN(C)C=O>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([O:9][c:10]2[cH:11][c:12]([NH:13][c:14]3[n:15][c:16]([NH:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]4[c:23](=[O:24])[n:25]([CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]4[cH:32]3)[n:33][cH:34][n:35]2)[CH2:36][CH2:37]1\"}",
"reactionStep": {
"id": "sa_f95be7ce5d8c0857180130b5",
"reactionHash": "60ae9959cfb9c3f70c7cb0675c08e53067c2ab8530570a01b98971fdd824eab8"
},
"children": [
{
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"routeId": "sa_cd17a88f4574f3e679082d7b",
"moleculeId": "sa_7ce9f45491ea50f021ee5bd1",
"parentId": "27",
"isLeaf": false,
"molecule": {
"id": "sa_7ce9f45491ea50f021ee5bd1",
"inchikey": "CKYWMPUKRQCZCW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1nc(Nc2cc(OC3CCNCC3)ncn2)cc2ccn(CCO)c(=O)c12"
},
"smiles": "CC(C)(C)Nc1nc(Nc2cc(OC3CCNCC3)ncn2)cc2ccn(CCO)c(=O)c12",
"reactionStepId": "sa_722859f895ecf2de1a68f83c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110053897A1;0430;1021162\",\"rsmi\":\"CC(C)(C)OC(=O)[N:29]1[CH2:28][CH2:27][CH:26]([O:25][c:24]2[n:23][cH:22][n:21][c:20]([NH:19][c:18]3[cH:17][c:16]4[c:7]([c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[n:33]3)[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15]4)[cH:32]2)[CH2:31][CH2:30]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([NH:19][c:20]2[n:21][cH:22][n:23][c:24]([O:25][CH:26]3[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]3)[cH:32]2)[n:33]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:29]1[CH2:28][CH2:27][CH:26]([O:25][c:24]2[n:23][cH:22][n:21][c:20]([NH:19][c:18]3[cH:17][c:16]4[c:7]([c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[n:33]3)[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15]4)[cH:32]2)[CH2:31][CH2:30]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([NH:19][c:20]2[n:21][cH:22][n:23][c:24]([O:25][CH:26]3[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]3)[cH:32]2)[n:33]1\"}",
"reactionStep": {
"id": "sa_722859f895ecf2de1a68f83c",
"reactionHash": "9438322d2455e457274dc8426e42c721ea5c8e479d5f5d1aea165498a123419f"
},
"children": [
{
"id": "29",
"routeId": "sa_cd17a88f4574f3e679082d7b",
"moleculeId": "sa_c64ca02cf72b0728f7f06f44",
"parentId": "28",
"isLeaf": false,
"molecule": {
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"inchikey": "RXYCYQKKABRWGO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1nc(Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc2ccn(CCO)c(=O)c12"
},
"smiles": "CC(C)(C)Nc1nc(Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc2ccn(CCO)c(=O)c12",
"reactionStepId": "sa_bbb3ef43dabd679547002479",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110053897A1;0429;1021161\",\"rsmi\":\"Cl[c:8]1[n:7][c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[c:32]2[c:31]([cH:30]1)[cH:40][cH:39][n:35]([CH2:36][CH2:37][OH:38])[c:33]2=[O:34].[NH2:9][c:10]1[cH:11][c:12]([O:13][CH:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)[n:27][cH:28][n:29]1>CC(C)(C)O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([NH:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]3)[n:27][cH:28][n:29]2)[cH:30][c:31]2[c:32]1[c:33](=[O:34])[n:35]([CH2:36][CH2:37][OH:38])[cH:39][cH:40]2\"},\"mapped_reaction_smiles\":\"Cl[c:8]1[n:7][c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[c:32]2[c:31]([cH:30]1)[cH:40][cH:39][n:35]([CH2:36][CH2:37][OH:38])[c:33]2=[O:34].[NH2:9][c:10]1[cH:11][c:12]([O:13][CH:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)[n:27][cH:28][n:29]1>CC(C)(C)O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([NH:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]3)[n:27][cH:28][n:29]2)[cH:30][c:31]2[c:32]1[c:33](=[O:34])[n:35]([CH2:36][CH2:37][OH:38])[cH:39][cH:40]2\"}",
"reactionStep": {
"id": "sa_bbb3ef43dabd679547002479",
"reactionHash": "9a47096b899e5b3c25654ac0f318a1c0ae0e70ada088dc8a6cf56a28e2b166ed"
},
"children": [
{
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"routeId": "sa_cd17a88f4574f3e679082d7b",
"moleculeId": "sa_8e4a93b4a6e55892f4c120d2",
"parentId": "29",
"isLeaf": false,
"molecule": {
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"inchikey": "DRVMSLVKVZNGSB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1nc(Cl)cc2ccn(CCO)c(=O)c12"
},
"smiles": "CC(C)(C)Nc1nc(Cl)cc2ccn(CCO)c(=O)c12",
"reactionStepId": "sa_75addcfbe7034d3c3a598863",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110053897A1;0485;1021189\",\"rsmi\":\"Br[CH2:11][CH2:12][OH:13].[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:14][cH:15][c:16]2[cH:17][c:18]([Cl:19])[n:20]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+].I.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([Cl:19])[n:20]1\"},\"mapped_reaction_smiles\":\"Br[CH2:11][CH2:12][OH:13].[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:14][cH:15][c:16]2[cH:17][c:18]([Cl:19])[n:20]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+].I.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([Cl:19])[n:20]1\"}",
"reactionStep": {
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"reactionHash": "99b48181ca3d868c4b9e78eec40eee11e03e0d09b14fb7d29fa4671639fc06d2"
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"children": [
{
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"moleculeId": "sa_7a0c7320c126867344fe980f",
"parentId": "30",
"isLeaf": true,
"molecule": {
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"inchikey": "LDLCZOVUSADOIV-UHFFFAOYSA-N",
"smiles": "OCCBr"
},
"smiles": "OCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
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},
{
"id": "32",
"routeId": "sa_cd17a88f4574f3e679082d7b",
"moleculeId": "sa_0589b55762a181bc20735719",
"parentId": "30",
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"molecule": {
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"inchikey": "XEAQDILYHYCARN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1nc(Cl)cc2cc[nH]c(=O)c12"
},
"smiles": "CC(C)(C)Nc1nc(Cl)cc2cc[nH]c(=O)c12",
"reactionStepId": "sa_ff85ad48bd271b5dec648d06",
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"metadata": "{\"annotations\":{\"ID\":\"US20110053897A1;0484;1021188\",\"rsmi\":\"Cl[c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:11][cH:12][c:13]2[cH:14][c:15]([Cl:16])[n:17]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:11][cH:12][c:13]2[cH:14][c:15]([Cl:16])[n:17]1\"},\"mapped_reaction_smiles\":\"Cl[c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:11][cH:12][c:13]2[cH:14][c:15]([Cl:16])[n:17]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:11][cH:12][c:13]2[cH:14][c:15]([Cl:16])[n:17]1\"}",
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"molecule": {
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"inchikey": "UIVWSQSYQQDTRE-UHFFFAOYSA-N",
"smiles": "O=c1[nH]ccc2cc(Cl)nc(Cl)c12"
},
"smiles": "O=c1[nH]ccc2cc(Cl)nc(Cl)c12",
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{
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"smiles": "CC(C)(C)N"
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}
]
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]
},
{
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"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(N)ncn2)CC1",
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"reactionStep": {
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},
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