Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC[C@@H](C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C
InChiKey
XERFIRFMKJGFDC-LJQANCHMSA-N
Route Signature
9537129467cc43ee5fd45d4f9ff9245e72fd3a9e2ef95492b45ecadce6075f75
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_31488731bfaf12c9d5763a0c",
"signature": "9537129467cc43ee5fd45d4f9ff9245e72fd3a9e2ef95492b45ecadce6075f75",
"contentHash": "d1aa14bbde336ebd556489852897e532334ff209e0d184f16f7706bf63ee5d2b",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_60902d41e841ca324dd9ba63",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00052",
"moleculeId": "sa_a4e4157da1cb92413d4162cb",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC[C@@H](C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a4e4157da1cb92413d4162cb",
"inchikey": "XERFIRFMKJGFDC-LJQANCHMSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC[C@@H](C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17504",
"routeId": "sa_31488731bfaf12c9d5763a0c",
"moleculeId": "sa_a4e4157da1cb92413d4162cb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a4e4157da1cb92413d4162cb",
"inchikey": "XERFIRFMKJGFDC-LJQANCHMSA-N",
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC[C@@H](C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C"
},
"smiles": "Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC[C@@H](C)O)ccc34)cc2)c(=O)n(-c2ccccc2)n1C",
"reactionStepId": "sa_8cc1390e855beafd20ba85a2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150342945A1;0219;1793036\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:38]([CH3:39])[n:31](-[c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:29]1=[O:30])=[O:5].[NH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][c:12]2[cH:13][cH:14][n:15][c:16]3[cH:17][c:18]([O:19][CH2:20][C@@H:21]([CH3:22])[OH:23])[cH:24][cH:25][c:26]23)[cH:27][cH:28]1>CCN=C=NCCCN(C)C.ClCCl.O.On1nnc2cccnc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][c:10]([O:11][c:12]3[cH:13][cH:14][n:15][c:16]4[cH:17][c:18]([O:19][CH2:20][C@@H:21]([CH3:22])[OH:23])[cH:24][cH:25][c:26]34)[cH:27][cH:28]2)[c:29](=[O:30])[n:31](-[c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[n:38]1[CH3:39]\"},\"mapped_reaction_smiles\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:38]([CH3:39])[n:31](-[c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:29]1=[O:30])=[O:5].[NH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][c:12]2[cH:13][cH:14][n:15][c:16]3[cH:17][c:18]([O:19][CH2:20][C@@H:21]([CH3:22])[OH:23])[cH:24][cH:25][c:26]23)[cH:27][cH:28]1>CCN=C=NCCCN(C)C.ClCCl.O.On1nnc2cccnc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][c:7]2[cH:8][cH:9][c:10]([O:11][c:12]3[cH:13][cH:14][n:15][c:16]4[cH:17][c:18]([O:19][CH2:20][C@@H:21]([CH3:22])[OH:23])[cH:24][cH:25][c:26]34)[cH:27][cH:28]2)[c:29](=[O:30])[n:31](-[c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[n:38]1[CH3:39]\"}",
"reactionStep": {
"id": "sa_8cc1390e855beafd20ba85a2",
"reactionHash": "0af49d0207b4cbcd10b4d8bba7afa3b335f1e55bff83a873d315e90cc2e1a8e6"
},
"children": [
{
"id": "17505",
"routeId": "sa_31488731bfaf12c9d5763a0c",
"moleculeId": "sa_8b9a9017d926b1075cba814f",
"parentId": "17504",
"isLeaf": true,
"molecule": {
"id": "sa_8b9a9017d926b1075cba814f",
"inchikey": "DHFYEFAILLBNHD-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1C"
},
"smiles": "Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17506",
"routeId": "sa_31488731bfaf12c9d5763a0c",
"moleculeId": "sa_cd9b0fdb7de2967c456ff4ec",
"parentId": "17504",
"isLeaf": false,
"molecule": {
"id": "sa_cd9b0fdb7de2967c456ff4ec",
"inchikey": "XRXKPUIABRTEOB-GFCCVEGCSA-N",
"smiles": "C[C@@H](O)COc1ccc2c(Oc3ccc(N)cc3)ccnc2c1"
},
"smiles": "C[C@@H](O)COc1ccc2c(Oc3ccc(N)cc3)ccnc2c1",
"reactionStepId": "sa_b1a2ba576dc5c8223448915d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150342945A1;0216;1793035\",\"rsmi\":\"O=[N+:21]([O-])[c:20]1[cH:19][cH:18][c:17]([O:16][c:15]2[c:9]3[cH:8][cH:7][c:6]([O:5][CH2:4][C@@H:2]([CH3:1])[OH:3])[cH:11][c:10]3[n:12][cH:13][cH:14]2)[cH:23][cH:22]1>C1CCOC1.O.O=CO[K].[Pd]>[CH3:1][C@@H:2]([OH:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][cH:14][c:15]2[O:16][c:17]1[cH:18][cH:19][c:20]([NH2:21])[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"O=[N+:21]([O-])[c:20]1[cH:19][cH:18][c:17]([O:16][c:15]2[c:9]3[cH:8][cH:7][c:6]([O:5][CH2:4][C@@H:2]([CH3:1])[OH:3])[cH:11][c:10]3[n:12][cH:13][cH:14]2)[cH:23][cH:22]1>C1CCOC1.O.O=CO[K].[Pd]>[CH3:1][C@@H:2]([OH:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][cH:14][c:15]2[O:16][c:17]1[cH:18][cH:19][c:20]([NH2:21])[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_b1a2ba576dc5c8223448915d",
"reactionHash": "a66df27a739519a739f1cc1453f6e020ba15ea9e303dd04645c27f140fd05f27"
},
"children": [
{
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"routeId": "sa_31488731bfaf12c9d5763a0c",
"moleculeId": "sa_0532c9fa391a86caa62142ad",
"parentId": "17506",
"isLeaf": false,
"molecule": {
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"inchikey": "IDEGEPZMQCDSNE-GFCCVEGCSA-N",
"smiles": "C[C@@H](O)COc1ccc2c(Oc3ccc([N+](=O)[O-])cc3)ccnc2c1"
},
"smiles": "C[C@@H](O)COc1ccc2c(Oc3ccc([N+](=O)[O-])cc3)ccnc2c1",
"reactionStepId": "sa_abcd1cb88548a89330f9b636",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150342945A1;0214;1793034\",\"rsmi\":\"[CH3:1][C@H:2]1[O:3][CH2:4]1.[OH:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][cH:14][c:15]2[O:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1>C1CCOC1.[Na+].O>[CH3:1][C@@H:2]([OH:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][cH:14][c:15]2[O:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C@H:2]1[O:3][CH2:4]1.[OH:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][cH:14][c:15]2[O:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1>C1CCOC1.[Na+].O>[CH3:1][C@@H:2]([OH:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][cH:14][c:15]2[O:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_abcd1cb88548a89330f9b636",
"reactionHash": "fbd3d0005df35b7ef5d18c968ba94bae56c851a5839f5c96fd4b806fc7664713"
},
"children": [
{
"id": "17508",
"routeId": "sa_31488731bfaf12c9d5763a0c",
"moleculeId": "sa_87c9f20fa6d61b278aa27cfb",
"parentId": "17507",
"isLeaf": false,
"molecule": {
"id": "sa_87c9f20fa6d61b278aa27cfb",
"inchikey": "FIGVRJRUEDTTQF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccnc3cc(O)ccc23)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(Oc2ccnc3cc(O)ccc23)cc1",
"reactionStepId": "sa_782aba5bb9f07cb966a36874",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150342945A1;0192;1793027\",\"rsmi\":\"c1ccc(C[O:16][c:15]2[cH:14][c:13]3[n:12][cH:11][cH:10][c:9]([O:8][c:7]4[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:21][cH:20]4)[c:19]3[cH:18][cH:17]2)cc1>C1COCCO1.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][n:12][c:13]3[cH:14][c:15]([OH:16])[cH:17][cH:18][c:19]23)[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[O:16][c:15]2[cH:14][c:13]3[n:12][cH:11][cH:10][c:9]([O:8][c:7]4[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:21][cH:20]4)[c:19]3[cH:18][cH:17]2)cc1>C1COCCO1.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][n:12][c:13]3[cH:14][c:15]([OH:16])[cH:17][cH:18][c:19]23)[cH:20][cH:21]1\"}",
"reactionStep": {
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"children": [
{
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"moleculeId": "sa_84b41635f2ad699b9c735020",
"parentId": "17508",
"isLeaf": false,
"molecule": {
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"inchikey": "APLCYJSNIKGCES-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccnc3cc(OCc4ccccc4)ccc23)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(Oc2ccnc3cc(OCc4ccccc4)ccc23)cc1",
"reactionStepId": "sa_b06b51d09b7463d47875fcf1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150342945A1;0189;1793026\",\"rsmi\":\"Cl[c:9]1[cH:10][cH:11][n:12][c:13]2[cH:14][c:15]([O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][cH:25][c:26]12.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:27][cH:28]1>CCN(C(C)C)C(C)C.Cc1ccccc1.ClCCl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][n:12][c:13]3[cH:14][c:15]([O:16][CH2:17][c:18]4[cH:19][cH:20][cH:21][cH:22][cH:23]4)[cH:24][cH:25][c:26]23)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"Cl[c:9]1[cH:10][cH:11][n:12][c:13]2[cH:14][c:15]([O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][cH:25][c:26]12.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:27][cH:28]1>CCN(C(C)C)C(C)C.Cc1ccccc1.ClCCl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][n:12][c:13]3[cH:14][c:15]([O:16][CH2:17][c:18]4[cH:19][cH:20][cH:21][cH:22][cH:23]4)[cH:24][cH:25][c:26]23)[cH:27][cH:28]1\"}",
"reactionStep": {
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"reactionHash": "5a805b5c297031c6231cd89b89b49b5fa7680b1b64b0010967bb86415e8332f0"
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"children": [
{
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"moleculeId": "sa_147b4db36ece2bc0cf54b265",
"parentId": "17509",
"isLeaf": true,
"molecule": {
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"inchikey": "BTJIUGUIPKRLHP-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(O)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17511",
"routeId": "sa_31488731bfaf12c9d5763a0c",
"moleculeId": "sa_3ed5f196932cad6d89349a23",
"parentId": "17509",
"isLeaf": false,
"molecule": {
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"inchikey": "TXHLONYFVBSHDY-UHFFFAOYSA-N",
"smiles": "Clc1ccnc2cc(OCc3ccccc3)ccc12"
},
"smiles": "Clc1ccnc2cc(OCc3ccccc3)ccc12",
"reactionStepId": "sa_ea9d523476e8534e6616c299",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150342945A1;0140;1793012\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:1].O[c:2]1[cH:3][cH:4][n:5][c:6]2[cH:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]12>CCOC(C)=O.Cc1ccccc1.[Na+].O>[Cl:1][c:2]1[cH:3][cH:4][n:5][c:6]2[cH:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]12\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:1].O[c:2]1[cH:3][cH:4][n:5][c:6]2[cH:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]12>CCOC(C)=O.Cc1ccccc1.[Na+].O>[Cl:1][c:2]1[cH:3][cH:4][n:5][c:6]2[cH:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]12\"}",
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"children": [
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"metadata": "{\"annotations\":{\"ID\":\"US20150342945A1;0137;1793011\",\"rsmi\":\"CC1(C)OC(=O)[C:3](=[CH:4][NH:5][c:6]2[cH:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][cH:19]2)[C:2](=[O:1])O1>Clc1ccccc1Cl>[OH:1][c:2]1[cH:3][cH:4][n:5][c:6]2[cH:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]12\"},\"mapped_reaction_smiles\":\"CC1(C)OC(=O)[C:3](=[CH:4][NH:5][c:6]2[cH:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][cH:19]2)[C:2](=[O:1])O1>Clc1ccccc1Cl>[OH:1][c:2]1[cH:3][cH:4][n:5][c:6]2[cH:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]12\"}",
"reactionStep": {
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},
"children": [
{
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"moleculeId": "sa_abaf126c969c48f4c4a5edd8",
"parentId": "17512",
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"molecule": {
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"inchikey": "CIRVOBXHXUILPH-UHFFFAOYSA-N",
"smiles": "CC1(C)OC(=O)C(=CNc2cccc(OCc3ccccc3)c2)C(=O)O1"
},
"smiles": "CC1(C)OC(=O)C(=CNc2cccc(OCc3ccccc3)c2)C(=O)O1",
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