Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(Cl)c1cc(F)ccc1Oc1nc2ccc(-n3cc(-c4ccccc4)nn3)cc2cc1Cc1ccccc1
InChiKey
FSZFCVARIICDGN-UHFFFAOYSA-N
Route Content Hash
d293f5fc93894fc10f987124ba507b7c7f7f0f524fcd03a2d7f1071c7bc876b0
Route Signature
0b88cdcdd58bdf629cb71648d469df67d78c1768cb0e6fb2f0fb4dbd2ccaeea8
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0asm03ew7qddbrypvb1n",
"signature": "0b88cdcdd58bdf629cb71648d469df67d78c1768cb0e6fb2f0fb4dbd2ccaeea8",
"contentHash": "d293f5fc93894fc10f987124ba507b7c7f7f0f524fcd03a2d7f1071c7bc876b0",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0asm03ev7qddvhm9g5r6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00185",
"moleculeId": "y1555viwwyi7v78vy078r454",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y1555viwwyi7v78vy078r454",
"inchikey": "FSZFCVARIICDGN-UHFFFAOYSA-N",
"smiles": "CC(Cl)c1cc(F)ccc1Oc1nc2ccc(-n3cc(-c4ccccc4)nn3)cc2cc1Cc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0asn03ex7qdd5cnkhre4",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "y1555viwwyi7v78vy078r454",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059948A1;0094;1024052\",\"rsmi\":\"O=S(Cl)[Cl:3].O[CH:2]([CH3:1])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12](-[n:13]4[cH:14][c:15](-[c:16]5[cH:17][cH:18][cH:19][cH:20][cH:21]5)[n:22][n:23]4)[cH:24][c:25]3[cH:26][c:27]2[CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36][c:37]([F:38])[cH:39]1>CC#N>[CH3:1][CH:2]([Cl:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12](-[n:13]4[cH:14][c:15](-[c:16]5[cH:17][cH:18][cH:19][cH:20][cH:21]5)[n:22][n:23]4)[cH:24][c:25]3[cH:26][c:27]2[CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36][c:37]([F:38])[cH:39]1\"}",
"molecule": {
"id": "y1555viwwyi7v78vy078r454",
"inchikey": "FSZFCVARIICDGN-UHFFFAOYSA-N",
"smiles": "CC(Cl)c1cc(F)ccc1Oc1nc2ccc(-n3cc(-c4ccccc4)nn3)cc2cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0asn03ey7qddjkxbraxf",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "ebphb6fnrg1vak4t2m6mk5of",
"parentId": "cmisc0asn03ex7qdd5cnkhre4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059948A1;0092;1024051\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12](-[n:13]4[cH:14][c:15](-[c:16]5[cH:17][cH:18][cH:19][cH:20][cH:21]5)[n:22][n:23]4)[cH:24][c:25]3[cH:26][c:27]2[CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36][c:37]([F:38])[cH:39]1>C1CCOC1.CCO.B.[Na+]>[CH3:1][CH:2]([OH:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12](-[n:13]4[cH:14][c:15](-[c:16]5[cH:17][cH:18][cH:19][cH:20][cH:21]5)[n:22][n:23]4)[cH:24][c:25]3[cH:26][c:27]2[CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36][c:37]([F:38])[cH:39]1\"}",
"molecule": {
"id": "ebphb6fnrg1vak4t2m6mk5of",
"inchikey": "UMFAIWCUZPACLS-UHFFFAOYSA-N",
"smiles": "CC(O)c1cc(F)ccc1Oc1nc2ccc(-n3cc(-c4ccccc4)nn3)cc2cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0asn03f07qdd5w8za3nw",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "ardqoo8s0ow09aulvp7uknd9",
"parentId": "cmisc0asn03ey7qddjkxbraxf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059948A1;0090;1024050\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12]([N:13]=[N+:23]=[N-:22])[cH:24][c:25]3[cH:26][c:27]2[CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36][c:37]([F:38])[cH:39]1.[CH:14]#[C:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1>CC#N.CCN(C(C)C)C(C)C.CCOC(C)=O.[Cu]I>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12](-[n:13]4[cH:14][c:15](-[c:16]5[cH:17][cH:18][cH:19][cH:20][cH:21]5)[n:22][n:23]4)[cH:24][c:25]3[cH:26][c:27]2[CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36][c:37]([F:38])[cH:39]1\"}",
"molecule": {
"id": "ardqoo8s0ow09aulvp7uknd9",
"inchikey": "BCFOSWLFKWCQDD-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(F)ccc1Oc1nc2ccc(-n3cc(-c4ccccc4)nn3)cc2cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0asn03f17qddtozkfmui",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "wcz98lq2yc09vmcmu7c02nvb",
"parentId": "cmisc0asn03f07qdd5w8za3nw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wcz98lq2yc09vmcmu7c02nvb",
"inchikey": "UEXCJVNBTNXOEH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1"
},
"children": []
},
{
"id": "cmisc0aso03f27qddk16ygym3",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "xxibx5y7qrcqg69xx6c2r00x",
"parentId": "cmisc0asn03f07qdd5w8za3nw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059948A1;0088;1024049\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12]([NH2:13])[cH:16][c:17]3[cH:18][c:19]2[CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28][c:29]([F:30])[cH:31]1.[N-]=[N+:14]=[N-:15]>CC(=O)O.Cl.ClCCl.O.O=NO.[Na+].[Na+].[Na+]>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12]([N:13]=[N+:14]=[N-:15])[cH:16][c:17]3[cH:18][c:19]2[CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28][c:29]([F:30])[cH:31]1\"}",
"molecule": {
"id": "xxibx5y7qrcqg69xx6c2r00x",
"inchikey": "LHNNBLOYNRJKRF-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(F)ccc1Oc1nc2ccc(N=[N+]=[N-])cc2cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0aso03f37qddhsctyqmv",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "xu6n1f2nniapjyxz18ibkxcz",
"parentId": "cmisc0aso03f27qddk16ygym3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059948A1;0086;1024048\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[cH:11][cH:10][c:9]2[n:8][c:7]([O:6][c:5]3[c:4]([C:2]([CH3:1])=[O:3])[cH:29][c:27]([F:28])[cH:26][cH:25]3)[c:17]([CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:16][c:15]2[cH:14]1>CCOC(C)=O.[Pd]>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12]([NH2:13])[cH:14][c:15]3[cH:16][c:17]2[CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26][c:27]([F:28])[cH:29]1\"}",
"molecule": {
"id": "xu6n1f2nniapjyxz18ibkxcz",
"inchikey": "LVDMTINQACPRRK-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(F)ccc1Oc1nc2ccc(N)cc2cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0aso03f57qddqvgaboqd",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "irueciml840zydoe7a05hghf",
"parentId": "cmisc0aso03f37qddhsctyqmv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059948A1;0084;1024047\",\"rsmi\":\"Cl[c:7]1[n:8][c:9]2[cH:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]2[cH:18][c:19]1[CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[cH:27][cH:28][c:29]([F:30])[cH:31]1>CS(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([O:6][c:7]2[n:8][c:9]3[cH:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]3[cH:18][c:19]2[CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28][c:29]([F:30])[cH:31]1\"}",
"molecule": {
"id": "irueciml840zydoe7a05hghf",
"inchikey": "YQMNLDJDDJBREN-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(F)ccc1Oc1nc2ccc([N+](=O)[O-])cc2cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0aso03f67qddoj8gee99",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "tsd2iw9buwvdhjd9suqz451d",
"parentId": "cmisc0aso03f57qddqvgaboqd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tsd2iw9buwvdhjd9suqz451d",
"inchikey": "KOFFXZYMDLWRHX-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(F)ccc1O"
},
"children": []
},
{
"id": "cmisc0aso03f77qddjvd4yr9t",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "n69mwtc25r1kwicdvo41k6y8",
"parentId": "cmisc0aso03f57qddqvgaboqd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n69mwtc25r1kwicdvo41k6y8",
"inchikey": "CNZUCWFEKBEPIZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2nc(Cl)c(Cc3ccccc3)cc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aso03f47qddpz4ep3sd",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc0aso03f27qddk16ygym3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0asn03ez7qddu6q162i2",
"routeId": "cmisc0asm03ew7qddbrypvb1n",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0asn03ex7qdd5cnkhre4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
}