Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)C(=O)N2C
InChiKey
NMRBMIFSCDGALF-UHFFFAOYSA-N
Route Signature
eb2e8d3ec891a9cda6ea73ca66cf1c37e6eff0013e0833ec3a705a79a7116ade
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_511a9a9cbeb07d2a7379c339",
"signature": "eb2e8d3ec891a9cda6ea73ca66cf1c37e6eff0013e0833ec3a705a79a7116ade",
"contentHash": "82439cca47657f531c825d495bd68f09c96ea01bbe4b5580d3805e4314279e3b",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_54cd30550eb4b5160133b6be",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00032",
"moleculeId": "sa_bea2c8542ed9b96abdb36f58",
"smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)C(=O)N2C",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bea2c8542ed9b96abdb36f58",
"inchikey": "NMRBMIFSCDGALF-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)C(=O)N2C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17431",
"routeId": "sa_511a9a9cbeb07d2a7379c339",
"moleculeId": "sa_bea2c8542ed9b96abdb36f58",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bea2c8542ed9b96abdb36f58",
"inchikey": "NMRBMIFSCDGALF-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)C(=O)N2C"
},
"smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)C(=O)N2C",
"reactionStepId": "sa_01a86711a7592c314c99c04d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110082111A1;1459;1036882\",\"rsmi\":\"O[C:29]([c:28]1[cH:27][cH:26][c:4]([NH:5][c:6]2[n:7][c:8]3[c:9]([cH:10][n:11]2)[N:12]([CH3:13])[C:14](=[O:15])[C:16]([CH3:17])([F:18])[CH2:19][N:20]3[CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25]2)[c:3]([O:2][CH3:1])[cH:39]1)=[O:30].[NH2:31][CH:32]1[CH2:33][CH2:34][N:35]([CH3:36])[CH2:37][CH2:38]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[n:7][c:8]3[c:9]([cH:10][n:11]2)[N:12]([CH3:13])[C:14](=[O:15])[C:16]([CH3:17])([F:18])[CH2:19][N:20]3[CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25]2)[cH:26][cH:27][c:28]([C:29](=[O:30])[NH:31][CH:32]2[CH2:33][CH2:34][N:35]([CH3:36])[CH2:37][CH2:38]2)[cH:39]1\"},\"mapped_reaction_smiles\":\"O[C:29]([c:28]1[cH:27][cH:26][c:4]([NH:5][c:6]2[n:7][c:8]3[c:9]([cH:10][n:11]2)[N:12]([CH3:13])[C:14](=[O:15])[C:16]([CH3:17])([F:18])[CH2:19][N:20]3[CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25]2)[c:3]([O:2][CH3:1])[cH:39]1)=[O:30].[NH2:31][CH:32]1[CH2:33][CH2:34][N:35]([CH3:36])[CH2:37][CH2:38]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[n:7][c:8]3[c:9]([cH:10][n:11]2)[N:12]([CH3:13])[C:14](=[O:15])[C:16]([CH3:17])([F:18])[CH2:19][N:20]3[CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25]2)[cH:26][cH:27][c:28]([C:29](=[O:30])[NH:31][CH:32]2[CH2:33][CH2:34][N:35]([CH3:36])[CH2:37][CH2:38]2)[cH:39]1\"}",
"reactionStep": {
"id": "sa_01a86711a7592c314c99c04d",
"reactionHash": "955374c8f0e69268127e3bf0251e5c331275ec15e57a05ca2b4b9e6d9752f636"
},
"children": [
{
"id": "17432",
"routeId": "sa_511a9a9cbeb07d2a7379c339",
"moleculeId": "sa_91e9ff346fff261424b2e0cb",
"parentId": "17431",
"isLeaf": true,
"molecule": {
"id": "sa_91e9ff346fff261424b2e0cb",
"inchikey": "ALOCUZOKRULSAA-UHFFFAOYSA-N",
"smiles": "CN1CCC(N)CC1"
},
"smiles": "CN1CCC(N)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17433",
"routeId": "sa_511a9a9cbeb07d2a7379c339",
"moleculeId": "sa_6e10bbae232d0104f2066f14",
"parentId": "17431",
"isLeaf": false,
"molecule": {
"id": "sa_6e10bbae232d0104f2066f14",
"inchikey": "SHOHFMXOZVBJOW-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)C(=O)N2C"
},
"smiles": "COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)C(=O)N2C",
"reactionStepId": "sa_a1c5559220a3fbe2104c74e7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110082111A1;1457;1036881\",\"rsmi\":\"Cl[c:6]1[n:7][c:8]2[c:9]([cH:10][n:11]1)[N:12]([CH3:13])[C:14](=[O:15])[C:16]([CH3:17])([F:18])[CH2:19][N:20]2[CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1.[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:26][cH:27][c:28]([C:29](=[O:30])[OH:31])[cH:32]1>CC(C)O.Cl.O>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[n:7][c:8]3[c:9]([cH:10][n:11]2)[N:12]([CH3:13])[C:14](=[O:15])[C:16]([CH3:17])([F:18])[CH2:19][N:20]3[CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25]2)[cH:26][cH:27][c:28]([C:29](=[O:30])[OH:31])[cH:32]1\"},\"mapped_reaction_smiles\":\"Cl[c:6]1[n:7][c:8]2[c:9]([cH:10][n:11]1)[N:12]([CH3:13])[C:14](=[O:15])[C:16]([CH3:17])([F:18])[CH2:19][N:20]2[CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1.[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:26][cH:27][c:28]([C:29](=[O:30])[OH:31])[cH:32]1>CC(C)O.Cl.O>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[n:7][c:8]3[c:9]([cH:10][n:11]2)[N:12]([CH3:13])[C:14](=[O:15])[C:16]([CH3:17])([F:18])[CH2:19][N:20]3[CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25]2)[cH:26][cH:27][c:28]([C:29](=[O:30])[OH:31])[cH:32]1\"}",
"reactionStep": {
"id": "sa_a1c5559220a3fbe2104c74e7",
"reactionHash": "83c13592a7708ce2ae46273433e6b0cdc32da7b80baebd7c8a7c7ab8d0349762"
},
"children": [
{
"id": "17434",
"routeId": "sa_511a9a9cbeb07d2a7379c339",
"moleculeId": "sa_9df556c4cedf43db961e5bf0",
"parentId": "17433",
"isLeaf": true,
"molecule": {
"id": "sa_9df556c4cedf43db961e5bf0",
"inchikey": "JNFGLYJROFAOQP-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)ccc1N"
},
"smiles": "COc1cc(C(=O)O)ccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17435",
"routeId": "sa_511a9a9cbeb07d2a7379c339",
"moleculeId": "sa_e64eb9a1bdc79404b0fe7cc1",
"parentId": "17433",
"isLeaf": false,
"molecule": {
"id": "sa_e64eb9a1bdc79404b0fe7cc1",
"inchikey": "VPNPPOYAGBPRST-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(F)CN(C2CCCC2)c2nc(Cl)ncc21"
},
"smiles": "CN1C(=O)C(C)(F)CN(C2CCCC2)c2nc(Cl)ncc21",
"reactionStepId": "sa_438368b2bbdefef6f7712d39",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110082111A1;1456;1036880\",\"rsmi\":\"I[CH3:1].[NH:2]1[C:3](=[O:4])[C:5]([CH3:6])([F:7])[CH2:8][N:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]2[c:16]1[cH:17][n:18][c:19]([Cl:20])[n:21]2>CC(=O)N(C)C.[HH].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([F:7])[CH2:8][N:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]2[c:16]1[cH:17][n:18][c:19]([Cl:20])[n:21]2\"},\"mapped_reaction_smiles\":\"I[CH3:1].[NH:2]1[C:3](=[O:4])[C:5]([CH3:6])([F:7])[CH2:8][N:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]2[c:16]1[cH:17][n:18][c:19]([Cl:20])[n:21]2>CC(=O)N(C)C.[HH].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([F:7])[CH2:8][N:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]2[c:16]1[cH:17][n:18][c:19]([Cl:20])[n:21]2\"}",
"reactionStep": {
"id": "sa_438368b2bbdefef6f7712d39",
"reactionHash": "c4b62ddcea129cc7d9b1934f53538a27d3cb66915146343970386dc7a6d6febd"
},
"children": [
{
"id": "17436",
"routeId": "sa_511a9a9cbeb07d2a7379c339",
"moleculeId": "sa_ba77ceadc8826d23a9075400",
"parentId": "17435",
"isLeaf": false,
"molecule": {
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"inchikey": "FSYUKWQVHLFKNW-UHFFFAOYSA-N",
"smiles": "CC1(F)CN(C2CCCC2)c2nc(Cl)ncc2NC1=O"
},
"smiles": "CC1(F)CN(C2CCCC2)c2nc(Cl)ncc2NC1=O",
"reactionStepId": "sa_d9ca0c24c4e3875ee9a1612f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110082111A1;1455;1036879\",\"rsmi\":\"CCO[C:19]([C:2]([CH3:1])([F:3])[CH2:4][N:5]([CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1)[c:11]1[c:12]([N+:18](=O)[O-])[cH:13][n:14][c:15]([Cl:16])[n:17]1)=[O:20]>CC(=O)O.Cl>[CH3:1][C:2]1([F:3])[CH2:4][N:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10]2)[c:11]2[c:12]([cH:13][n:14][c:15]([Cl:16])[n:17]2)[NH:18][C:19]1=[O:20]\"},\"mapped_reaction_smiles\":\"CCO[C:19]([C:2]([CH3:1])([F:3])[CH2:4][N:5]([CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1)[c:11]1[c:12]([N+:18](=O)[O-])[cH:13][n:14][c:15]([Cl:16])[n:17]1)=[O:20]>CC(=O)O.Cl>[CH3:1][C:2]1([F:3])[CH2:4][N:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10]2)[c:11]2[c:12]([cH:13][n:14][c:15]([Cl:16])[n:17]2)[NH:18][C:19]1=[O:20]\"}",
"reactionStep": {
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"reactionHash": "ef74102bbe385302fa9df51eca01012d838609338b65afb52646f4a06ee3054e"
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"children": [
{
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"parentId": "17436",
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"molecule": {
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"inchikey": "OQAWXQBDDINEOI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(F)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1"
},
"smiles": "CCOC(=O)C(C)(F)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1",
"reactionStepId": "sa_03e393a84ba4b9386239f454",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110082111A1;1454;1036878\",\"rsmi\":\"Cl[c:11]1[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]1[N+:18](=[O:19])[O-:20].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([F:8])[CH2:9][NH:10][CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([F:8])[CH2:9][N:10]([c:11]1[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]1[N+:18](=[O:19])[O-:20])[CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1\"},\"mapped_reaction_smiles\":\"Cl[c:11]1[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]1[N+:18](=[O:19])[O-:20].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([F:8])[CH2:9][NH:10][CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([F:8])[CH2:9][N:10]([c:11]1[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]1[N+:18](=[O:19])[O-:20])[CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1\"}",
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"children": [
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"moleculeId": "sa_6cfe369d6bad8aa6a56c775d",
"parentId": "17437",
"isLeaf": true,
"molecule": {
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"inchikey": "INUSQTPGSHFGHM-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Cl)nc1Cl"
},
"smiles": "O=[N+]([O-])c1cnc(Cl)nc1Cl",
"reactionStepId": null,
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},
{
"id": "17439",
"routeId": "sa_511a9a9cbeb07d2a7379c339",
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"molecule": {
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"inchikey": "QKXAIHZAZBUURJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(F)CNC1CCCC1"
},
"smiles": "CCOC(=O)C(C)(F)CNC1CCCC1",
"reactionStepId": "sa_9bfeceb8f35fc5db919990a2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110082111A1;1453;1036877\",\"rsmi\":\"c1ccc(C[N:10]([CH2:9][C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])([CH3:7])[F:8])[CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2)cc1>CCO.O=C(O)C(F)(F)F.O.O.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([F:8])[CH2:9][NH:10][CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[N:10]([CH2:9][C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])([CH3:7])[F:8])[CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2)cc1>CCO.O=C(O)C(F)(F)F.O.O.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([F:8])[CH2:9][NH:10][CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15]1\"}",
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},
"smiles": "CCOC(=O)C(C)(F)CN(Cc1ccccc1)C1CCCC1",
"reactionStepId": "sa_c3d87cd3ce21fa7d1819e0b0",
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"metadata": "{\"annotations\":{\"ID\":\"US20110082111A1;1452;1036876\",\"rsmi\":\"CCN(CC)S(F)(F)[F:8].O[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])([CH3:7])[CH2:9][N:10]([CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22]1>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([F:8])[CH2:9][N:10]([CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22]1\"},\"mapped_reaction_smiles\":\"CCN(CC)S(F)(F)[F:8].O[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])([CH3:7])[CH2:9][N:10]([CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22]1>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([F:8])[CH2:9][N:10]([CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22]1\"}",
"reactionStep": {
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