Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=Cc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChiKey
MKJMIXGEKLZMSX-UHFFFAOYSA-N
Route Signature
ec860af83178a8d27670a05209e3bed6a4df6535f7fdd952369f0e4e56c114e4
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aqc035s7qddiik0p11l",
"signature": "ec860af83178a8d27670a05209e3bed6a4df6535f7fdd952369f0e4e56c114e4",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aqc035r7qdd0yx6epuj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01275",
"moleculeId": "jf16m3xrrog9qxtf1x4s56st",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jf16m3xrrog9qxtf1x4s56st",
"inchikey": "MKJMIXGEKLZMSX-UHFFFAOYSA-N",
"smiles": "C=Cc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aqd035t7qddrbvkjz7k",
"routeId": "cmisc0aqc035s7qddiik0p11l",
"moleculeId": "jf16m3xrrog9qxtf1x4s56st",
"parentId": null,
"reactionStepId": "f0azpln6deutipemoyxqao93",
"isLeaf": false,
"molecule": {
"id": "jf16m3xrrog9qxtf1x4s56st",
"inchikey": "MKJMIXGEKLZMSX-UHFFFAOYSA-N",
"smiles": "C=Cc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"reactionStep": {
"id": "f0azpln6deutipemoyxqao93",
"reactionHash": "cfd583db82c69ed408ee1a6178caa683559fcfbbd4c2660346a538354badf2b3",
"template": null,
"metadata": "{\"ID\":\"US20120329732A1;0234;1315477\",\"rsmi\":\"O=[CH:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([Br:14])[cH:15]2)[cH:16][cH:17]1.c1ccc([CH3:1])cc1>O=C(O)O.[Na+]>[CH2:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([Br:14])[cH:15]2)[cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc0aqd035u7qddlai14m8z",
"routeId": "cmisc0aqc035s7qddiik0p11l",
"moleculeId": "m7rw3ey7fo2avwfcx67bf0fw",
"parentId": "cmisc0aqd035t7qddrbvkjz7k",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m7rw3ey7fo2avwfcx67bf0fw",
"inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aqd035v7qddvm7xw4ag",
"routeId": "cmisc0aqc035s7qddiik0p11l",
"moleculeId": "rkpntvbzttt1gya2z61jhtmr",
"parentId": "cmisc0aqd035t7qddrbvkjz7k",
"reactionStepId": "fizilsl3qqdi6dj2be85auwe",
"isLeaf": false,
"molecule": {
"id": "rkpntvbzttt1gya2z61jhtmr",
"inchikey": "RKODBAQYMOOXOV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"reactionStep": {
"id": "fizilsl3qqdi6dj2be85auwe",
"reactionHash": "0755337c541b0fdd512c3076db79b32224feecb82ad4483f687b1cd6a1b3fa3a",
"template": null,
"metadata": "{\"ID\":\"US20120329732A1;0232;1315476\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([Br:14])[cH:15]2)[cH:16][cH:17]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.[Na+].O>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([Br:14])[cH:15]2)[cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc0aqd035w7qddoixwzotz",
"routeId": "cmisc0aqc035s7qddiik0p11l",
"moleculeId": "t2cwg7b1ruds039cfhfzioxo",
"parentId": "cmisc0aqd035v7qddvm7xw4ag",
"reactionStepId": "o8llx1yqu4f3vhfublwstezv",
"isLeaf": false,
"molecule": {
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"inchikey": "CEILEQXJIXIBCC-UHFFFAOYSA-N",
"smiles": "OCc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"reactionStep": {
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"reactionHash": "4216444cd52c3ed4de5ae0b1cf12a5af7303fd869c878654ed57405a9cb7137c",
"template": null,
"metadata": "{\"ID\":\"US20120329732A1;0230;1315475\",\"rsmi\":\"CC(=O)[O:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([Br:14])[cH:15]2)[cH:16][cH:17]1>C1CCOC1.CCOC(C)=O.CO.O.O.[Li]O>[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([Br:14])[cH:15]2)[cH:16][cH:17]1\"}"
},
"children": [
{
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"moleculeId": "uylst501bol69nw2hl0xphrq",
"parentId": "cmisc0aqd035w7qddoixwzotz",
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"isLeaf": false,
"molecule": {
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"inchikey": "GKTIUWIWKSDQKE-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"reactionStep": {
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"reactionHash": "c4076bfd8d0ddb5eae0a9bc01043c737219800401caac5d2a8903a089f08aab7",
"template": null,
"metadata": "{\"ID\":\"US20120329732A1;0228;1315474\",\"rsmi\":\"Br[CH2:5][c:6]1[cH:7][cH:8][c:9]([CH2:10][c:11]2[c:12]([Cl:13])[cH:14][cH:15][c:16]([Br:17])[cH:18]2)[cH:19][cH:20]1.[CH3:1][C:2](=[O:3])[OH:4]>CCOC(C)=O.CN(C)C=O.O.[Na+]>[CH3:1][C:2](=[O:3])[O:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([CH2:10][c:11]2[c:12]([Cl:13])[cH:14][cH:15][c:16]([Br:17])[cH:18]2)[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc0aqe035y7qddvijw90dl",
"routeId": "cmisc0aqc035s7qddiik0p11l",
"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
"parentId": "cmisc0aqd035x7qddm8i9wqpf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aqe035z7qdd29cx9f1v",
"routeId": "cmisc0aqc035s7qddiik0p11l",
"moleculeId": "r91ce24zbysz1gd2lbpj069q",
"parentId": "cmisc0aqd035x7qddm8i9wqpf",
"reactionStepId": "qfwhhhj4bpy3tcwfrkscu9mb",
"isLeaf": false,
"molecule": {
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"inchikey": "WBLLWRCPNHANEE-UHFFFAOYSA-N",
"smiles": "Clc1ccc(Br)cc1Cc1ccc(CBr)cc1"
},
"reactionStep": {
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"reactionHash": "a1492ff4c6d61a80469f2460f8f97dccca973780eaaa2b79a8882f0907266a25",
"template": null,
"metadata": "{\"ID\":\"US20120329732A1;0226;1315473\",\"rsmi\":\"O=[C:4]([c:3]1[c:2]([Cl:1])[cH:17][cH:16][c:14]([Br:15])[cH:13]1)[c:5]1[cH:6][cH:7][c:8]([CH2:9][Br:10])[cH:11][cH:12]1>CC[SiH](CC)CC.O=C(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F>[Cl:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][c:8]([CH2:9][Br:10])[cH:11][cH:12]2)[cH:13][c:14]([Br:15])[cH:16][cH:17]1\"}"
},
"children": [
{
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"routeId": "cmisc0aqc035s7qddiik0p11l",
"moleculeId": "jbi1eq0y4346fxov8jbqwvo2",
"parentId": "cmisc0aqe035z7qdd29cx9f1v",
"reactionStepId": "w504njti9nl3w1yozfvocd71",
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"molecule": {
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"inchikey": "LBKJCLZQTYERKO-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(CBr)cc1)c1cc(Br)ccc1Cl"
},
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"reactionHash": "960edc750c77f5b95d5d8c9641e6253a905be54c905d31fe7e0c305fb59eaf17",
"template": null,
"metadata": "{\"ID\":\"US20120329732A1;0224;1315472\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([CH3:7])[cH:9][cH:10]1)[c:11]1[c:12]([Cl:13])[cH:14][cH:15][c:16]([Br:17])[cH:18]1>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([CH2:7][Br:8])[cH:9][cH:10]1)[c:11]1[c:12]([Cl:13])[cH:14][cH:15][c:16]([Br:17])[cH:18]1\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "Cc1ccc(C(=O)c2cc(Br)ccc2Cl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aqe03627qdd4bwaqgia",
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
},
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}
]
}
]
}
]
}
]
}
]
}
]
}
}