Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChiKey
IVAKVHLWFYMRRP-CQSZACIVSA-N
Route Content Hash
48ffcd0ffead0bd9ebd3fa3e22345116fa19d08f21aba5dc1ef8d43e15b9af9c
Route Signature
3ccf750d3186841763013e1ccc068c2adf79d6abda24c95b6e26a4026aa9ba01
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc045y00l33odd0ja8dvlw",
"signature": "3ccf750d3186841763013e1ccc068c2adf79d6abda24c95b6e26a4026aa9ba01",
"contentHash": "48ffcd0ffead0bd9ebd3fa3e22345116fa19d08f21aba5dc1ef8d43e15b9af9c",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc045y00l23oddlkazdhwk",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00001",
"moleculeId": "agvtzg7k3rga8m7kozngazxg",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "agvtzg7k3rga8m7kozngazxg",
"inchikey": "IVAKVHLWFYMRRP-CQSZACIVSA-N",
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc045z00l43oddd7coe0s3",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "agvtzg7k3rga8m7kozngazxg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094473A1;0415;1510303\",\"rsmi\":\"Cc1ccc(S(=O)(=O)[n:17]2[cH:16][c:15](-[c:14]3[n:13][c:12]([NH:11][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[c:27]([F:28])[cH:26][n:25]3)[c:24]3[c:18]2[n:19][cH:20][c:21]([F:22])[cH:23]3)cc1>C1CCOC1.CO.Cl.N.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[NH:11][c:12]1[n:13][c:14](-[c:15]2[cH:16][nH:17][c:18]3[n:19][cH:20][c:21]([F:22])[cH:23][c:24]23)[n:25][cH:26][c:27]1[F:28]\"}",
"molecule": {
"id": "agvtzg7k3rga8m7kozngazxg",
"inchikey": "IVAKVHLWFYMRRP-CQSZACIVSA-N",
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F"
},
"children": [
{
"id": "cmisc046000l53oddys7pm424",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "uah442zozr8nasi0148l9pmd",
"parentId": "cmisc045z00l43oddd7coe0s3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094473A1;0414;1510302\",\"rsmi\":\"CC1(C)OB([c:11]2[cH:10][n:9]([S:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:38][cH:37]3)(=[O:7])=[O:8])[c:36]3[c:30]2[cH:31][c:32]([F:33])[cH:34][n:35]3)OC1(C)C.Cl[c:12]1[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][S:21]([CH3:22])(=[O:23])=[O:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]1>CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd].[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11](-[c:12]3[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][S:21]([CH3:22])(=[O:23])=[O:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]3)[c:30]3[cH:31][c:32]([F:33])[cH:34][n:35][c:36]23)[cH:37][cH:38]1\"}",
"molecule": {
"id": "uah442zozr8nasi0148l9pmd",
"inchikey": "BYRRRVGVJQXRHJ-OAQYLSRUSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1"
},
"children": [
{
"id": "cmisc046000l63oddq49t726g",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "or68lxeddkyhfseawf6zuw7y",
"parentId": "cmisc046000l53oddys7pm424",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094473A1;0413;1510301\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7][CH3:8])[NH:11][c:12]1[n:13][c:14]([Cl:15])[n:16][cH:17][c:18]1[F:19].OS(O[OH:10])=[O:9]>CO.O.[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[NH:11][c:12]1[n:13][c:14]([Cl:15])[n:16][cH:17][c:18]1[F:19]\"}",
"molecule": {
"id": "or68lxeddkyhfseawf6zuw7y",
"inchikey": "LLXFXTYIUJKMBA-MRVPVSSYSA-N",
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F"
},
"children": [
{
"id": "cmisc046000l83oddxc51wnoe",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "fkvdtt9nzyuo5268rldxyqh8",
"parentId": "cmisc046000l63oddq49t726g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094473A1;0412;1510300\",\"rsmi\":\"I[CH3:1].[SH:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][S:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]\"}",
"molecule": {
"id": "fkvdtt9nzyuo5268rldxyqh8",
"inchikey": "SPMAUDSBFHMZDG-MRVPVSSYSA-N",
"smiles": "CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C"
},
"children": [
{
"id": "cmisc046000la3oddpw16fqug",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "uql89pffp1hougvnssyl3yvv",
"parentId": "cmisc046000l83oddxc51wnoe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094473A1;0411;1510299\",\"rsmi\":\"CC(=O)[S:7][CH2:6][C@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]>CO.CO.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][SH:7])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]\"}",
"molecule": {
"id": "uql89pffp1hougvnssyl3yvv",
"inchikey": "BOKGEBFFQFYPJZ-SSDOTTSWSA-N",
"smiles": "CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F"
},
"children": [
{
"id": "cmisc046100lc3odda6gxvlv0",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "chsczdf07rqi5p5qmuqzkpy2",
"parentId": "cmisc046000la3oddpw16fqug",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094473A1;0410;1510298\",\"rsmi\":\"CS(=O)(=O)O[CH2:5][C@@H:6]([NH:7][c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[F:15])[C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][C:2]([OH:3])=[S:4]>CN(C)C=O.O.[K+]>[CH3:1][C:2](=[O:3])[S:4][CH2:5][C@@H:6]([NH:7][c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[F:15])[C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "chsczdf07rqi5p5qmuqzkpy2",
"inchikey": "RMPGWJSJCMHPKS-SECBINFHSA-N",
"smiles": "CC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C"
},
"children": [
{
"id": "cmisc046100ld3odd4xomd32g",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "pgtwq4dk4x0y0y095nil3hby",
"parentId": "cmisc046100lc3odda6gxvlv0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094473A1;0409;1510297\",\"rsmi\":\"Cl[S:8]([CH3:9])(=[O:10])=[O:11].[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][OH:7])[NH:12][c:13]1[n:14][c:15]([Cl:16])[n:17][cH:18][c:19]1[F:20]>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][O:7][S:8]([CH3:9])(=[O:10])=[O:11])[NH:12][c:13]1[n:14][c:15]([Cl:16])[n:17][cH:18][c:19]1[F:20]\"}",
"molecule": {
"id": "pgtwq4dk4x0y0y095nil3hby",
"inchikey": "BGUYNPATMDNWCR-MRVPVSSYSA-N",
"smiles": "CC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F"
},
"children": [
{
"id": "cmisc046100lf3oddzvnqnmmt",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "aqdnz6nmvfeiefpckt3zuvz0",
"parentId": "cmisc046100ld3odd4xomd32g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094473A1;0337;1510270\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16].[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][OH:7])[NH2:8]>CCN(CC)CC.CN(C)C=O.Cl.N>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][OH:7])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]\"}",
"molecule": {
"id": "aqdnz6nmvfeiefpckt3zuvz0",
"inchikey": "YUFRLVWCUYFCMH-SSDOTTSWSA-N",
"smiles": "CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F"
},
"children": [
{
"id": "cmisc046100lh3odduqnpu3ns",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "lqd08nufmruccyh4u1xczq75",
"parentId": "cmisc046100lf3oddzvnqnmmt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lqd08nufmruccyh4u1xczq75",
"inchikey": "JBULSURVMXPBNA-RXMQYKEDSA-N",
"smiles": "CC(C)(C)[C@H](N)CO"
},
"children": []
},
{
"id": "cmisc046100li3oddpfefmhie",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "ppyv33t3nnx361aftkp47umd",
"parentId": "cmisc046100lf3oddzvnqnmmt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ppyv33t3nnx361aftkp47umd",
"inchikey": "WHPFEQUEHBULBW-UHFFFAOYSA-N",
"smiles": "Fc1cnc(Cl)nc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc046100lg3odd58awty47",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc046100ld3odd4xomd32g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc046100le3odd77yxu1wf",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "i7ovwtpqnrltu5rq7gvzezu2",
"parentId": "cmisc046100lc3odda6gxvlv0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i7ovwtpqnrltu5rq7gvzezu2",
"inchikey": "DUYAAUVXQSMXQP-UHFFFAOYSA-N",
"smiles": "CC(O)=S"
},
"children": []
}
]
}
]
},
{
"id": "cmisc046000lb3oddduyocil9",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc046000l83oddxc51wnoe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
},
{
"id": "cmisc046000l93oddilwn8msf",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisc046000l63oddq49t726g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s68nx23093ildj33cxme8xnl",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"children": []
}
]
},
{
"id": "cmisc046000l73oddo5lnpibt",
"routeId": "cmisc045y00l33odd0ja8dvlw",
"moleculeId": "hpetqs9ac2imopxz2oc81g6n",
"parentId": "cmisc046000l53oddys7pm424",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hpetqs9ac2imopxz2oc81g6n",
"inchikey": "NBTQILYOTKPKRZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1"
},
"children": []
}
]
}
]
}
}