Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cc(C(F)(F)F)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1N1CCCCC1
InChiKey
BJNDUCJJYVJHQL-UHFFFAOYSA-N
Route Signature
09507cbf60ebf0d65a4ca787ef167052e16a6a3b11813cfe7a31231576d088d6
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0akf02hw7qddascs452u",
"signature": "09507cbf60ebf0d65a4ca787ef167052e16a6a3b11813cfe7a31231576d088d6",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akf02hv7qddbcklnag9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01170",
"moleculeId": "sd3ej7e34lycfto8ddoohvr1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sd3ej7e34lycfto8ddoohvr1",
"inchikey": "BJNDUCJJYVJHQL-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1N1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0akf02hx7qdd6smjp08p",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "sd3ej7e34lycfto8ddoohvr1",
"parentId": null,
"reactionStepId": "eb7ff0wjir3my2sly9y3dass",
"isLeaf": false,
"molecule": {
"id": "sd3ej7e34lycfto8ddoohvr1",
"inchikey": "BJNDUCJJYVJHQL-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1N1CCCCC1"
},
"reactionStep": {
"id": "eb7ff0wjir3my2sly9y3dass",
"reactionHash": "143c0b32973ada4393539e86673d0933d26468d0ad094b2c5ae436db7ebda5d5",
"template": null,
"metadata": "{\"ID\":\"US20080119459A1;0127;573111\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21]2)[c:22]1[N:23]1[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]1>C1CCOC1.[H][H].[Ni]>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21]2)[c:22]1[N:23]1[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]1\"}"
},
"children": [
{
"id": "cmisc0akf02hy7qddzl4ky7r3",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "nbpvq92m91tmm1kl71q7ezlr",
"parentId": "cmisc0akf02hx7qdd6smjp08p",
"reactionStepId": "iwg0vo5mx741p636ko6amsq8",
"isLeaf": false,
"molecule": {
"id": "nbpvq92m91tmm1kl71q7ezlr",
"inchikey": "BKTPEXJEXYMMIZ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCCC1"
},
"reactionStep": {
"id": "iwg0vo5mx741p636ko6amsq8",
"reactionHash": "a319aeeb2166d6427b96a72191466ad4f1aa5ca076d57c57b65aae3a9ed9c7af",
"template": null,
"metadata": "{\"ID\":\"US20080119459A1;0125;573110\",\"rsmi\":\"Cl[c:13]1[c:12]([C:2](=[O:1])[NH:3][c:4]2[cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10][cH:11]2)[cH:30][c:25]([C:26]([F:27])([F:28])[F:29])[cH:24][c:20]1[N+:21](=[O:22])[O-:23].[NH:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1>C1COCCO1.CCCCCC.CCOCC.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10][cH:11]1)[c:12]1[c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]2)[c:20]([N+:21](=[O:22])[O-:23])[cH:24][c:25]([C:26]([F:27])([F:28])[F:29])[cH:30]1\"}"
},
"children": [
{
"id": "cmisc0akf02hz7qddyrws81l2",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisc0akf02hy7qddzl4ky7r3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0akg02i07qddudv3z36x",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "n2nt1u4s7iaa0hpwjd41b5ly",
"parentId": "cmisc0akf02hy7qddzl4ky7r3",
"reactionStepId": "stq816c7x37x74c7hrz0twmt",
"isLeaf": false,
"molecule": {
"id": "n2nt1u4s7iaa0hpwjd41b5ly",
"inchikey": "LDSXDYKWXUEVAJ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl"
},
"reactionStep": {
"id": "stq816c7x37x74c7hrz0twmt",
"reactionHash": "32d9adaffb3dc3bd3673d68eb615fd5a354c0eb467a69afd13e2d8a8b02da0b3",
"template": null,
"metadata": "{\"ID\":\"US20080119459A1;0123;573109\",\"rsmi\":\"Cl[C:2](=[O:1])[c:12]1[c:13]([Cl:14])[c:15]([N+:16](=[O:17])[O-:18])[cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1.[NH2:3][c:4]1[cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10][cH:11]1>CC(C)=O.CC(C)=O.O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10][cH:11]1)[c:12]1[c:13]([Cl:14])[c:15]([N+:16](=[O:17])[O-:18])[cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1\"}"
},
"children": [
{
"id": "cmisc0akg02i17qddnyf3dul2",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "e5ermqm61qe3mcd6halydiow",
"parentId": "cmisc0akg02i07qddudv3z36x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "e5ermqm61qe3mcd6halydiow",
"inchikey": "SDYWXFYBZPNOFX-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)c(Cl)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0akg02i27qddayhnemgk",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "dxboumdnzdbyq3uunpjbgn8n",
"parentId": "cmisc0akg02i07qddudv3z36x",
"reactionStepId": "zdmndnn4808kekhq84zxvp56",
"isLeaf": false,
"molecule": {
"id": "dxboumdnzdbyq3uunpjbgn8n",
"inchikey": "MOWGCWIDCJFGFG-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl"
},
"reactionStep": {
"id": "zdmndnn4808kekhq84zxvp56",
"reactionHash": "51657f68a43c0ac8a7aa0b9628a50e29c936fa655fbf6d24681cfc941efa108a",
"template": null,
"metadata": "{\"ID\":\"US20080119459A1;0122;573108\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17]1>Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0akg02i37qddx8fq4a5e",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "luxlkmvny3ywrjd950cdq27r",
"parentId": "cmisc0akg02i27qddayhnemgk",
"reactionStepId": "zwpfo3uxpqld64hm1um2eo3m",
"isLeaf": false,
"molecule": {
"id": "luxlkmvny3ywrjd950cdq27r",
"inchikey": "PSRPKTROFCUEOD-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl"
},
"reactionStep": {
"id": "zwpfo3uxpqld64hm1um2eo3m",
"reactionHash": "28f0eb5cb64eb4572acf69e6d0446935f30661dc084eb96791d05efdecb5fef6",
"template": null,
"metadata": "{\"ID\":\"US20080119459A1;0120;573107\",\"rsmi\":\"O[N+:8](=[O:9])[O-:10].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17]1>O=S(=O)(O)O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0akg02i57qddfilbq930",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "k7a3om3ah4a4fss2ma7sngix",
"parentId": "cmisc0akg02i37qddx8fq4a5e",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "WLXRKCGYQAKHSJ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(C(F)(F)F)ccc1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0akg02i67qddhng2qalc",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0akg02i37qddx8fq4a5e",
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"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0akg02i47qddmj1u9rbw",
"routeId": "cmisc0akf02hw7qddascs452u",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
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"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
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}
]
}
]
}
]
}
]
}
}