Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChiKey
KQEHWOWUWGAOSR-UHFFFAOYSA-N
Route Signature
83fa10fefcaaf7eae65fcc44dc4f5327a73c2c77c71c10de92ffe077430c5949
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6a015fe5c902fcc280c45c42",
"signature": "83fa10fefcaaf7eae65fcc44dc4f5327a73c2c77c71c10de92ffe077430c5949",
"contentHash": "7617336c3f45408a5dcc018cd5db774176503778f36dc52197ca9d403a42dcaf",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_05912c62f052ade53d902520",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00529",
"moleculeId": "sa_79682e67c9941dec5d56156b",
"smiles": "COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_79682e67c9941dec5d56156b",
"inchikey": "KQEHWOWUWGAOSR-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17967",
"routeId": "sa_6a015fe5c902fcc280c45c42",
"moleculeId": "sa_79682e67c9941dec5d56156b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_79682e67c9941dec5d56156b",
"inchikey": "KQEHWOWUWGAOSR-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1"
},
"smiles": "COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1",
"reactionStepId": "sa_494d4bf6051c640bbeefb5a5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160130249A1;0268;1874716\",\"rsmi\":\"Cl[c:19]1[n:18][cH:17][n:16][c:15]2[cH:14][c:4]([O:5][CH2:6][CH:7]3[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]3)[c:3]([O:2][CH3:1])[cH:31][c:30]21.[NH2:20][c:21]1[c:22]([F:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]1[F:29]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][n:18][c:19]([NH:20][c:21]3[c:22]([F:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]3[F:29])[c:30]2[cH:31]1\"},\"mapped_reaction_smiles\":\"Cl[c:19]1[n:18][cH:17][n:16][c:15]2[cH:14][c:4]([O:5][CH2:6][CH:7]3[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]3)[c:3]([O:2][CH3:1])[cH:31][c:30]21.[NH2:20][c:21]1[c:22]([F:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]1[F:29]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][n:18][c:19]([NH:20][c:21]3[c:22]([F:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]3[F:29])[c:30]2[cH:31]1\"}",
"reactionStep": {
"id": "sa_494d4bf6051c640bbeefb5a5",
"reactionHash": "1c891c6ce5b3ed40d88bc1e39e354ecc0b1901330d00954b65ec50ad52f1f78b"
},
"children": [
{
"id": "17968",
"routeId": "sa_6a015fe5c902fcc280c45c42",
"moleculeId": "sa_a50803495ad33813c021db04",
"parentId": "17967",
"isLeaf": true,
"molecule": {
"id": "sa_a50803495ad33813c021db04",
"inchikey": "AKDPHEYBBWDWCM-UHFFFAOYSA-N",
"smiles": "Nc1c(F)cc(Cl)cc1F"
},
"smiles": "Nc1c(F)cc(Cl)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17969",
"routeId": "sa_6a015fe5c902fcc280c45c42",
"moleculeId": "sa_e795036329921ddcf91346d4",
"parentId": "17967",
"isLeaf": false,
"molecule": {
"id": "sa_e795036329921ddcf91346d4",
"inchikey": "XAVZTXQALXOZJS-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Cl)ncnc2cc1OCC1CCN(C)CC1"
},
"smiles": "COc1cc2c(Cl)ncnc2cc1OCC1CCN(C)CC1",
"reactionStepId": "sa_8e708159e48ca293ae459ad0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160130249A1;0238;1874707\",\"rsmi\":\"O=S(Cl)[Cl:20].O=[c:19]1[nH:18][cH:17][n:16][c:15]2[cH:14][c:4]([O:5][CH2:6][CH:7]3[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]3)[c:3]([O:2][CH3:1])[cH:22][c:21]21>CN(C)C=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][n:18][c:19]([Cl:20])[c:21]2[cH:22]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:20].O=[c:19]1[nH:18][cH:17][n:16][c:15]2[cH:14][c:4]([O:5][CH2:6][CH:7]3[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]3)[c:3]([O:2][CH3:1])[cH:22][c:21]21>CN(C)C=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][n:18][c:19]([Cl:20])[c:21]2[cH:22]1\"}",
"reactionStep": {
"id": "sa_8e708159e48ca293ae459ad0",
"reactionHash": "0c670575f217ab0c64015b3613040dc2939cba4ea055d721d53c563b329f0642"
},
"children": [
{
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"routeId": "sa_6a015fe5c902fcc280c45c42",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "17969",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "17971",
"routeId": "sa_6a015fe5c902fcc280c45c42",
"moleculeId": "sa_456a3a880ec93020e08fbd9a",
"parentId": "17969",
"isLeaf": false,
"molecule": {
"id": "sa_456a3a880ec93020e08fbd9a",
"inchikey": "JXVISOHOJNTGTD-UHFFFAOYSA-N",
"smiles": "COc1cc2c(=O)[nH]cnc2cc1OCC1CCN(C)CC1"
},
"smiles": "COc1cc2c(=O)[nH]cnc2cc1OCC1CCN(C)CC1",
"reactionStepId": "sa_4296a0de7a39954a6393f000",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160130249A1;0235;1874706\",\"rsmi\":\"CCO[C:19](=[O:20])[c:21]1[c:15]([NH2:16])[cH:14][c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[c:3]([O:2][CH3:1])[cH:22]1.N[CH:17]=[NH:18]>CC(=O)O.COCCO>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][nH:18][c:19](=[O:20])[c:21]2[cH:22]1\"},\"mapped_reaction_smiles\":\"CCO[C:19](=[O:20])[c:21]1[c:15]([NH2:16])[cH:14][c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[c:3]([O:2][CH3:1])[cH:22]1.N[CH:17]=[NH:18]>CC(=O)O.COCCO>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][nH:18][c:19](=[O:20])[c:21]2[cH:22]1\"}",
"reactionStep": {
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"reactionHash": "9e069ab4f34c47a0034f4e5990d4bd6fbf3d2540e50205e9675eb2e6fe11e8ca"
},
"children": [
{
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"moleculeId": "sa_84a44f0259b737f3e626adf4",
"parentId": "17971",
"isLeaf": true,
"molecule": {
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"inchikey": "PNKUSGQVOMIXLU-UHFFFAOYSA-N",
"smiles": "N=CN"
},
"smiles": "N=CN",
"reactionStepId": null,
"template": null,
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},
{
"id": "17973",
"routeId": "sa_6a015fe5c902fcc280c45c42",
"moleculeId": "sa_736676feb1dbb2b9225e1358",
"parentId": "17971",
"isLeaf": false,
"molecule": {
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"inchikey": "TVBGZCDJLZJQOA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(OC)c(OCC2CCN(C)CC2)cc1N"
},
"smiles": "CCOC(=O)c1cc(OC)c(OCC2CCN(C)CC2)cc1N",
"reactionStepId": "sa_e2e8b08b2478207b5cec1e55",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160130249A1;0231;1874705\",\"rsmi\":\"O=[N+:23]([O-])[c:22]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21]1>CO.[H][H].[Pt]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][c:22]1[NH2:23]\"},\"mapped_reaction_smiles\":\"O=[N+:23]([O-])[c:22]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21]1>CO.[H][H].[Pt]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][c:22]1[NH2:23]\"}",
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"molecule": {
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"smiles": "CCOC(=O)c1cc(OC)c(OCC2CCN(C)CC2)cc1[N+](=O)[O-]"
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"smiles": "CCOC(=O)c1cc(OC)c(OCC2CCN(C)CC2)cc1[N+](=O)[O-]",
"reactionStepId": "sa_ef839536972b689455672866",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160130249A1;0228;1874704\",\"rsmi\":\"O[N+:23](=[O:24])[O-:25].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][c:22]1[N+:23](=[O:24])[O-:25]\"},\"mapped_reaction_smiles\":\"O[N+:23](=[O:24])[O-:25].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][c:22]1[N+:23](=[O:24])[O-:25]\"}",
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"smiles": "O=[N+]([O-])O"
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{
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"smiles": "CCOC(=O)c1ccc(OCC2CCN(C)CC2)c(OC)c1"
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"smiles": "CCOC(=O)c1ccc(OCC2CCN(C)CC2)c(OC)c1",
"reactionStepId": "sa_8f8f47d101082b6b501be3a8",
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"metadata": "{\"annotations\":{\"ID\":\"US20160130249A1;0225;1874703\",\"rsmi\":\"CC(C)(C)O[C:18](=O)[N:17]1[CH2:16][CH2:15][CH:14]([CH2:13][O:12][c:11]2[c:8]([O:9][CH3:10])[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:22][cH:21]2)[CH2:20][CH2:19]1>C=O.CCOCC.Cl.O=CO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)O[C:18](=O)[N:17]1[CH2:16][CH2:15][CH:14]([CH2:13][O:12][c:11]2[c:8]([O:9][CH3:10])[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:22][cH:21]2)[CH2:20][CH2:19]1>C=O.CCOCC.Cl.O=CO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
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"children": [
{
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