Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1
InChiKey
FMQCDKUHURZNPN-AQDMSIBGSA-N
Route Content Hash
ae54357b60d09fc77fc0ab0bf4eaa4dcf51badd1ac6833a9f2d2f66861251d0e
Route Signature
659fb96b643843a6aa993d6271739b5905ca32a9f6476c81a5e229f5a75e7709
Synthesis route with 8 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt3n013yxvdd21far6ll",
"signature": "659fb96b643843a6aa993d6271739b5905ca32a9f6476c81a5e229f5a75e7709",
"contentHash": "ae54357b60d09fc77fc0ab0bf4eaa4dcf51badd1ac6833a9f2d2f66861251d0e",
"length": 8,
"isConvergent": true
},
"target": {
"id": "cmisbzt3n013xxvddc2ci8llz",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-095/190",
"moleculeId": "yej9060y1tt1zp9jcxeial5y",
"routeLength": 8,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "yej9060y1tt1zp9jcxeial5y",
"inchikey": "FMQCDKUHURZNPN-AQDMSIBGSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt3n013zxvddqdzyqbnj",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "yej9060y1tt1zp9jcxeial5y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "yej9060y1tt1zp9jcxeial5y",
"inchikey": "FMQCDKUHURZNPN-AQDMSIBGSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1"
},
"children": [
{
"id": "cmisbzt3n0140xvddp1f05o5b",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "ee3wzicwkl51ff498t1lbugl",
"parentId": "cmisbzt3n013zxvddqdzyqbnj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ee3wzicwkl51ff498t1lbugl",
"inchikey": "BVSMLKDTACOGOF-ZNUBFMBGSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1"
},
"children": [
{
"id": "cmisbzt3n0141xvddij4nbaom",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "eyw3cwgz1k5e18ji5jqncqo3",
"parentId": "cmisbzt3n0140xvddp1f05o5b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "eyw3cwgz1k5e18ji5jqncqo3",
"inchikey": "KSOAPNGZGYPSFD-UHFFFAOYSA-N",
"smiles": "CC(=O)NCCc1ccccc1C#CBr"
},
"children": [
{
"id": "cmisbzt3o0143xvddhbdtxf58",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "gna5q6lqw7n5hsym1hg8t0ui",
"parentId": "cmisbzt3n0141xvddij4nbaom",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "gna5q6lqw7n5hsym1hg8t0ui",
"inchikey": "SAENWNDUSMOTOJ-UHFFFAOYSA-N",
"smiles": "CC(=O)NCCc1ccccc1C#C[Si](C)(C)C"
},
"children": [
{
"id": "cmisbzt3o0147xvddfnc2uujm",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisbzt3o0143xvddhbdtxf58",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisbzt3o0148xvddyvza77dk",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "s21ke524so13reyfwsnn5qca",
"parentId": "cmisbzt3o0143xvddhbdtxf58",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s21ke524so13reyfwsnn5qca",
"inchikey": "VVSUNRPCFIIDQL-UHFFFAOYSA-N",
"smiles": "CC(=O)NCCc1ccccc1Br"
},
"children": []
}
]
},
{
"id": "cmisbzt3o0144xvddikd9dmaf",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzt3n0141xvddij4nbaom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisbzt3n0142xvddlvwsno3f",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "spbefd546w7yybb70fy4scm3",
"parentId": "cmisbzt3n0140xvddp1f05o5b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "spbefd546w7yybb70fy4scm3",
"inchikey": "BVUAHHHOJAWLEA-NYDSKATKSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1"
},
"children": [
{
"id": "cmisbzt3o0145xvddxip1dr3n",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "tux1nz8cpypjam4uqr1ddmvh",
"parentId": "cmisbzt3n0142xvddlvwsno3f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tux1nz8cpypjam4uqr1ddmvh",
"inchikey": "HQBBBMRHELUYGD-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=O)cc1"
},
"children": [
{
"id": "cmisbzt3o0149xvdd5smr71w4",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "zlkbs0r51po56pfoef7xotqt",
"parentId": "cmisbzt3o0145xvddxip1dr3n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "zlkbs0r51po56pfoef7xotqt",
"inchikey": "MNEPHLAIDPADGX-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1"
},
"children": [
{
"id": "cmisbzt3o014axvddsbw080xl",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzt3o0149xvdd5smr71w4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisbzt3p014bxvddmaagbl9y",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "cirvfrql6a04htdbqyx361bn",
"parentId": "cmisbzt3o0149xvdd5smr71w4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cirvfrql6a04htdbqyx361bn",
"inchikey": "REAUUZQCYNXRHC-LXKSKSEUSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2CO)cc1"
},
"children": [
{
"id": "cmisbzt3p014cxvddjeooebpo",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "bmj3ipxc5a2ront60j3v4syc",
"parentId": "cmisbzt3p014bxvddmaagbl9y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bmj3ipxc5a2ront60j3v4syc",
"inchikey": "DABOQOSGXCTPOX-USWJFHICSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1"
},
"children": [
{
"id": "cmisbzt3p014dxvddpvfkieol",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "p2v4e1tfl1ym8q32vmh0rfbu",
"parentId": "cmisbzt3p014cxvddjeooebpo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "p2v4e1tfl1ym8q32vmh0rfbu",
"inchikey": "RWPUBXVEDLEIPS-JTQLQIEISA-N",
"smiles": "COC[C@H](C)COCc1ccc(Br)cc1"
},
"children": [
{
"id": "cmisbzt3p014fxvdd8akiemhn",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "eltramjs6u3uoumj03xor0cj",
"parentId": "cmisbzt3p014dxvddpvfkieol",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eltramjs6u3uoumj03xor0cj",
"inchikey": "VBZDXGATDYLXEZ-RXMQYKEDSA-N",
"smiles": "COC[C@H](C)CO"
},
"children": []
},
{
"id": "cmisbzt3p014gxvddgr1suznm",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "e8qzta14fxbqpceb9tns5gnp",
"parentId": "cmisbzt3p014dxvddpvfkieol",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e8qzta14fxbqpceb9tns5gnp",
"inchikey": "BSIIGUGKOPPTPZ-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzt3p014exvddv04799ut",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "ojceop5dl6lz9683bvk3p157",
"parentId": "cmisbzt3p014cxvddjeooebpo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ojceop5dl6lz9683bvk3p157",
"inchikey": "XKHKBVKPGDXSPY-UHFFFAOYSA-N",
"smiles": "O=C1CCN(Cc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzt3o0146xvdd8tyj0wnn",
"routeId": "cmisbzt3n013yxvdd21far6ll",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzt3n0142xvddlvwsno3f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
]
}
}