Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CCc2ncnc(C3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)CC3)c21
InChiKey
PTRPUHSJXDNTNR-RAHIQWLESA-N
Route Content Hash
2c4c5a1c23755ed1ab84f07dddd97558dfe14cc8308f11f6ddc038cb16d815e1
Route Signature
c0d5caba179ab89d2424ed93e6ed2d0b688ead6be2d8c1dd570f83dcdb3d0662
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": "cmisc0aun03mm7qddhre7huuw",
"signature": "c0d5caba179ab89d2424ed93e6ed2d0b688ead6be2d8c1dd570f83dcdb3d0662",
"contentHash": "2c4c5a1c23755ed1ab84f07dddd97558dfe14cc8308f11f6ddc038cb16d815e1",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aun03ml7qddscm9svjg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00810",
"moleculeId": "a4qcwvx1b2b6wfknfb6twoac",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "a4qcwvx1b2b6wfknfb6twoac",
"inchikey": "PTRPUHSJXDNTNR-RAHIQWLESA-N",
"smiles": "C[C@@H]1CCc2ncnc(C3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)CC3)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0auo03mn7qddzssu0x5b",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "a4qcwvx1b2b6wfknfb6twoac",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266852A1;0343;1755493\",\"rsmi\":\"O[C:12](=[O:13])[C@@H:14]([c:15]1[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]1)[C@@H:22]1[CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])[N:28]1[C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35].[CH3:1][C@@H:2]1[CH2:3][CH2:4][c:5]2[c:6]1[c:7]([CH:8]1[CH2:9][CH2:10][NH:11][CH2:36][CH2:37]1)[n:38][cH:39][n:40]2>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][C@@H:2]1[CH2:3][CH2:4][c:5]2[c:6]1[c:7]([CH:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[C@@H:14]([c:15]3[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]3)[C@@H:22]3[CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])[N:28]3[C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH2:36][CH2:37]1)[n:38][cH:39][n:40]2\"}",
"molecule": {
"id": "a4qcwvx1b2b6wfknfb6twoac",
"inchikey": "PTRPUHSJXDNTNR-RAHIQWLESA-N",
"smiles": "C[C@@H]1CCc2ncnc(C3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)CC3)c21"
},
"children": [
{
"id": "cmisc0auo03mo7qddeckuy25q",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "owqk1stk1wqtc4q53reh58og",
"parentId": "cmisc0auo03mn7qddzssu0x5b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "owqk1stk1wqtc4q53reh58og",
"inchikey": "FYUMTDCFUZDBGP-GJZGRUSLSA-N",
"smiles": "CC(C)(C)OC(=O)N1[C@H]([C@@H](C(=O)O)c2ccc(Cl)cc2)CCC1(C)C"
},
"children": []
},
{
"id": "cmisc0auo03mp7qdd9ogkxc18",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "tncwdirutdfycrt4pfgu8b7y",
"parentId": "cmisc0auo03mn7qddzssu0x5b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266852A1;0342;1755492\",\"rsmi\":\"CC(C)(C)OC(=O)[N:11]1[CH2:10][CH2:9][CH:8]([c:7]2[c:6]3[c:5]([n:16][cH:15][n:14]2)[CH2:4][CH2:3][C@H:2]3[CH3:1])[CH2:13][CH2:12]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][C@@H:2]1[CH2:3][CH2:4][c:5]2[c:6]1[c:7]([CH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1)[n:14][cH:15][n:16]2\"}",
"molecule": {
"id": "tncwdirutdfycrt4pfgu8b7y",
"inchikey": "REWGOOHNCMENKC-SECBINFHSA-N",
"smiles": "C[C@@H]1CCc2ncnc(C3CCNCC3)c21"
},
"children": [
{
"id": "cmisc0aup03mq7qddud6pqg5p",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "rdkn2ky46r0dnpn4ojvwyxgf",
"parentId": "cmisc0auo03mp7qdd9ogkxc18",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266852A1;0341;1755491\",\"rsmi\":\"[CH3:1][C@@H:2]1[CH2:3][CH2:4][c:5]2[c:6]1[c:7]([C:8]1=[CH:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]1)[n:21][cH:22][n:23]2>CCOC(C)=O.[Pd]>[CH3:1][C@@H:2]1[CH2:3][CH2:4][c:5]2[c:6]1[c:7]([CH:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]1)[n:21][cH:22][n:23]2\"}",
"molecule": {
"id": "rdkn2ky46r0dnpn4ojvwyxgf",
"inchikey": "QQVRGMQIQURPAB-GFCCVEGCSA-N",
"smiles": "C[C@@H]1CCc2ncnc(C3CCN(C(=O)OC(C)(C)C)CC3)c21"
},
"children": [
{
"id": "cmisc0aup03mr7qdd6kw3rr6s",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "b4gydvsowrg4fi88e8oxbjbv",
"parentId": "cmisc0aup03mq7qddud6pqg5p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266852A1;0340;1755490\",\"rsmi\":\"CC1(C)OB([C:8]2=[CH:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]2)OC1(C)C.Cl[c:7]1[c:6]2[c:5]([n:23][cH:22][n:21]1)[CH2:4][CH2:3][C@H:2]2[CH3:1]>C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][C@@H:2]1[CH2:3][CH2:4][c:5]2[c:6]1[c:7]([C:8]1=[CH:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]1)[n:21][cH:22][n:23]2\"}",
"molecule": {
"id": "b4gydvsowrg4fi88e8oxbjbv",
"inchikey": "FCECLRDWWKWEMH-GFCCVEGCSA-N",
"smiles": "C[C@@H]1CCc2ncnc(C3=CCN(C(=O)OC(C)(C)C)CC3)c21"
},
"children": [
{
"id": "cmisc0aup03ms7qddi53s77p7",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "pcshyh3jfontkkutkig7calg",
"parentId": "cmisc0aup03mr7qdd6kw3rr6s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pcshyh3jfontkkutkig7calg",
"inchikey": "VVDCRJGWILREQH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1"
},
"children": []
},
{
"id": "cmisc0aup03mt7qddwotqxly3",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "hu9l2y5yuqx00gq8au3me7aw",
"parentId": "cmisc0aup03mr7qdd6kw3rr6s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266852A1;0261;1755449\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:8].O[c:7]1[c:6]2[c:5]([n:11][cH:10][n:9]1)[CH2:4][CH2:3][C@H:2]2[CH3:1]>>[CH3:1][C@@H:2]1[CH2:3][CH2:4][c:5]2[c:6]1[c:7]([Cl:8])[n:9][cH:10][n:11]2\"}",
"molecule": {
"id": "hu9l2y5yuqx00gq8au3me7aw",
"inchikey": "AUMBWDKTDZHUNN-RXMQYKEDSA-N",
"smiles": "C[C@@H]1CCc2ncnc(Cl)c21"
},
"children": [
{
"id": "cmisc0aup03mu7qddvxdx2j82",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "bw9en2pjx3hiiqcc9wlqxtct",
"parentId": "cmisc0aup03mt7qddwotqxly3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266852A1;0257;1755446\",\"rsmi\":\"S[c:10]1[n:9][c:7]([OH:8])[c:6]2[c:5]([n:11]1)[CH2:4][CH2:3][C@H:2]2[CH3:1]>O.N.[Ni].O>[CH3:1][C@@H:2]1[CH2:3][CH2:4][c:5]2[c:6]1[c:7]([OH:8])[n:9][cH:10][n:11]2\"}",
"molecule": {
"id": "bw9en2pjx3hiiqcc9wlqxtct",
"inchikey": "REDVLNWVZWKQLI-RXMQYKEDSA-N",
"smiles": "C[C@@H]1CCc2ncnc(O)c21"
},
"children": [
{
"id": "cmisc0aup03mw7qdd3oprobh3",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "rdur5csmh08iunwvt5jvtkjh",
"parentId": "cmisc0aup03mu7qddvxdx2j82",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rdur5csmh08iunwvt5jvtkjh",
"inchikey": "XVMYBQOYUUZGTA-SCSAIBSYSA-N",
"smiles": "C[C@@H]1CCc2nc(S)nc(O)c21"
},
"children": []
}
]
},
{
"id": "cmisc0aup03mv7qddbmhylydh",
"routeId": "cmisc0aun03mm7qddhre7huuw",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0aup03mt7qddwotqxly3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}