Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(CNC(=O)CC2CN=C(c3cc4cc(Oc5ccc(S(C)(=O)=O)nc5)cc(OC5CCOCC5)c4[nH]3)S2)COC1
InChiKey
YKNCOCQUYIOZBI-UHFFFAOYSA-N
Route Signature
c560d29084818b991afdfffcfd17d7eaa042210fc11a26316f245c657ac89403
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7ba6ec8b615ddc59c9bef054",
"signature": "c560d29084818b991afdfffcfd17d7eaa042210fc11a26316f245c657ac89403",
"contentHash": "76f937d0a455b7233420a6a5f5ee20c67d71aaffe7f5aac8dcc77c769fbd2268",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_52eed1eb66899f0ea2cf9482",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00431",
"moleculeId": "sa_073273f5209d48d316f64395",
"smiles": "CC1(CNC(=O)CC2CN=C(c3cc4cc(Oc5ccc(S(C)(=O)=O)nc5)cc(OC5CCOCC5)c4[nH]3)S2)COC1",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_073273f5209d48d316f64395",
"inchikey": "YKNCOCQUYIOZBI-UHFFFAOYSA-N",
"smiles": "CC1(CNC(=O)CC2CN=C(c3cc4cc(Oc5ccc(S(C)(=O)=O)nc5)cc(OC5CCOCC5)c4[nH]3)S2)COC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13277",
"routeId": "sa_7ba6ec8b615ddc59c9bef054",
"moleculeId": "sa_073273f5209d48d316f64395",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_073273f5209d48d316f64395",
"inchikey": "YKNCOCQUYIOZBI-UHFFFAOYSA-N",
"smiles": "CC1(CNC(=O)CC2CN=C(c3cc4cc(Oc5ccc(S(C)(=O)=O)nc5)cc(OC5CCOCC5)c4[nH]3)S2)COC1"
},
"smiles": "CC1(CNC(=O)CC2CN=C(c3cc4cc(Oc5ccc(S(C)(=O)=O)nc5)cc(OC5CCOCC5)c4[nH]3)S2)COC1",
"reactionStepId": "sa_3a0df9953835bb26164b33ff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08557805B2;1156;1377706\",\"rsmi\":\"O[C:5](=[O:6])[CH2:7][CH:8]1[CH2:9][N:10]=[C:11]([c:12]2[cH:13][c:14]3[cH:15][c:16]([O:17][c:18]4[cH:19][cH:20][c:21]([S:22]([CH3:23])(=[O:24])=[O:25])[n:26][cH:27]4)[cH:28][c:29]([O:30][CH:31]4[CH2:32][CH2:33][O:34][CH2:35][CH2:36]4)[c:37]3[nH:38]2)[S:39]1.[CH3:1][C:2]1([CH2:3][NH2:4])[CH2:40][O:41][CH2:42]1>CCCCCC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.O.O.On1nnc2ccccc21>[CH3:1][C:2]1([CH2:3][NH:4][C:5](=[O:6])[CH2:7][CH:8]2[CH2:9][N:10]=[C:11]([c:12]3[cH:13][c:14]4[cH:15][c:16]([O:17][c:18]5[cH:19][cH:20][c:21]([S:22]([CH3:23])(=[O:24])=[O:25])[n:26][cH:27]5)[cH:28][c:29]([O:30][CH:31]5[CH2:32][CH2:33][O:34][CH2:35][CH2:36]5)[c:37]4[nH:38]3)[S:39]2)[CH2:40][O:41][CH2:42]1\"},\"mapped_reaction_smiles\":\"O[C:5](=[O:6])[CH2:7][CH:8]1[CH2:9][N:10]=[C:11]([c:12]2[cH:13][c:14]3[cH:15][c:16]([O:17][c:18]4[cH:19][cH:20][c:21]([S:22]([CH3:23])(=[O:24])=[O:25])[n:26][cH:27]4)[cH:28][c:29]([O:30][CH:31]4[CH2:32][CH2:33][O:34][CH2:35][CH2:36]4)[c:37]3[nH:38]2)[S:39]1.[CH3:1][C:2]1([CH2:3][NH2:4])[CH2:40][O:41][CH2:42]1>CCCCCC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.O.O.On1nnc2ccccc21>[CH3:1][C:2]1([CH2:3][NH:4][C:5](=[O:6])[CH2:7][CH:8]2[CH2:9][N:10]=[C:11]([c:12]3[cH:13][c:14]4[cH:15][c:16]([O:17][c:18]5[cH:19][cH:20][c:21]([S:22]([CH3:23])(=[O:24])=[O:25])[n:26][cH:27]5)[cH:28][c:29]([O:30][CH:31]5[CH2:32][CH2:33][O:34][CH2:35][CH2:36]5)[c:37]4[nH:38]3)[S:39]2)[CH2:40][O:41][CH2:42]1\"}",
"reactionStep": {
"id": "sa_3a0df9953835bb26164b33ff",
"reactionHash": "68ef1549def5107c4154f271cf994a21ee15502fbdd24211bbcf704cd031f389"
},
"children": [
{
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"routeId": "sa_7ba6ec8b615ddc59c9bef054",
"moleculeId": "sa_07d56ff520c552b5a69bca7a",
"parentId": "13277",
"isLeaf": false,
"molecule": {
"id": "sa_07d56ff520c552b5a69bca7a",
"inchikey": "DMDFXNOISXNGHE-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CC(=O)O)S4)cc3c2)cn1"
},
"smiles": "CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CC(=O)O)S4)cc3c2)cn1",
"reactionStepId": "sa_ba230ab9424b4b54c675a5c8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08557805B2;1114;1377700\",\"rsmi\":\"CC[O:30][C:28]([CH2:27][CH:26]1[CH2:25][N:24]=[C:23]([c:22]2[nH:21][c:20]3[c:12]([O:13][CH:14]4[CH2:15][CH2:16][O:17][CH2:18][CH2:19]4)[cH:11][c:10]([O:9][c:8]4[cH:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[n:36][cH:35]4)[cH:34][c:33]3[cH:32]2)[S:31]1)=[O:29]>C1CCOC1.CCO.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[nH:21][c:22]([C:23]4=[N:24][CH2:25][CH:26]([CH2:27][C:28](=[O:29])[OH:30])[S:31]4)[cH:32][c:33]3[cH:34]2)[cH:35][n:36]1\"},\"mapped_reaction_smiles\":\"CC[O:30][C:28]([CH2:27][CH:26]1[CH2:25][N:24]=[C:23]([c:22]2[nH:21][c:20]3[c:12]([O:13][CH:14]4[CH2:15][CH2:16][O:17][CH2:18][CH2:19]4)[cH:11][c:10]([O:9][c:8]4[cH:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[n:36][cH:35]4)[cH:34][c:33]3[cH:32]2)[S:31]1)=[O:29]>C1CCOC1.CCO.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[nH:21][c:22]([C:23]4=[N:24][CH2:25][CH:26]([CH2:27][C:28](=[O:29])[OH:30])[S:31]4)[cH:32][c:33]3[cH:34]2)[cH:35][n:36]1\"}",
"reactionStep": {
"id": "sa_ba230ab9424b4b54c675a5c8",
"reactionHash": "8a6c1e8a768f7e97c8829a1d94d0c56494222918a3d328486590fe0cfce3707e"
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"children": [
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"routeId": "sa_7ba6ec8b615ddc59c9bef054",
"moleculeId": "sa_64de1576bc9d9bbd5f7c9436",
"parentId": "13278",
"isLeaf": false,
"molecule": {
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"inchikey": "RVCFJXQVDNTGAG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC4CCOCC4)c3[nH]2)S1"
},
"smiles": "CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC4CCOCC4)c3[nH]2)S1",
"reactionStepId": "sa_18167df9e6953350c46ca63c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08557805B2;1106;1377698\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH3:8].[NH2:9][C:10]([c:11]1[cH:12][c:13]2[cH:14][c:15]([O:16][c:17]3[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]3)[cH:27][c:28]([O:29][CH:30]3[CH2:31][CH2:32][O:33][CH2:34][CH2:35]3)[c:36]2[nH:37]1)=[S:38]>C1CCOC1.CCCCCC.CCCCP(CCCC)CCCC.CCOC(C)=O.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][N:9]=[C:10]([c:11]2[cH:12][c:13]3[cH:14][c:15]([O:16][c:17]4[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]4)[cH:27][c:28]([O:29][CH:30]4[CH2:31][CH2:32][O:33][CH2:34][CH2:35]4)[c:36]3[nH:37]2)[S:38]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH3:8].[NH2:9][C:10]([c:11]1[cH:12][c:13]2[cH:14][c:15]([O:16][c:17]3[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]3)[cH:27][c:28]([O:29][CH:30]3[CH2:31][CH2:32][O:33][CH2:34][CH2:35]3)[c:36]2[nH:37]1)=[S:38]>C1CCOC1.CCCCCC.CCCCP(CCCC)CCCC.CCOC(C)=O.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][N:9]=[C:10]([c:11]2[cH:12][c:13]3[cH:14][c:15]([O:16][c:17]4[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]4)[cH:27][c:28]([O:29][CH:30]4[CH2:31][CH2:32][O:33][CH2:34][CH2:35]4)[c:36]3[nH:37]2)[S:38]1\"}",
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"children": [
{
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"moleculeId": "sa_8c3c2264df80e4f76227f158",
"parentId": "13279",
"isLeaf": true,
"molecule": {
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"inchikey": "FCJJZKCJURDYNF-UHFFFAOYSA-N",
"smiles": "CC#CC(=O)OCC"
},
"smiles": "CC#CC(=O)OCC",
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{
"id": "13281",
"routeId": "sa_7ba6ec8b615ddc59c9bef054",
"moleculeId": "sa_9ac720438b37c3268a777973",
"parentId": "13279",
"isLeaf": false,
"molecule": {
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"inchikey": "HYEXHTIKBBZOIU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C(N)=S)cc3c2)cn1"
},
"smiles": "CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C(N)=S)cc3c2)cn1",
"reactionStepId": "sa_d209547504a1e2aa63619b46",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08557805B2;0950;1377654\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:25])S2)cc1.O=[C:23]([c:22]1[nH:21][c:20]2[c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[cH:11][c:10]([O:9][c:8]3[cH:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[n:30][cH:29]3)[cH:28][c:27]2[cH:26]1)[NH2:24]>C1CCOC1.CCCCCC.CCOC(C)=O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[nH:21][c:22]([C:23]([NH2:24])=[S:25])[cH:26][c:27]3[cH:28]2)[cH:29][n:30]1\"},\"mapped_reaction_smiles\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:25])S2)cc1.O=[C:23]([c:22]1[nH:21][c:20]2[c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[cH:11][c:10]([O:9][c:8]3[cH:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[n:30][cH:29]3)[cH:28][c:27]2[cH:26]1)[NH2:24]>C1CCOC1.CCCCCC.CCOC(C)=O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[nH:21][c:22]([C:23]([NH2:24])=[S:25])[cH:26][c:27]3[cH:28]2)[cH:29][n:30]1\"}",
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"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
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{
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"molecule": {
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"smiles": "CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C(N)=O)cc3c2)cn1"
},
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"reactionStepId": "sa_f6551c153078905a585a19a3",
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"metadata": "{\"annotations\":{\"ID\":\"US08557805B2;0948;1377653\",\"rsmi\":\"O[C:23]([c:22]1[nH:21][c:20]2[c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[cH:11][c:10]([O:9][c:8]3[cH:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[n:30][cH:29]3)[cH:28][c:27]2[cH:26]1)=[O:25].[NH3:24]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.O.On1nnc2ccccc21>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[nH:21][c:22]([C:23]([NH2:24])=[O:25])[cH:26][c:27]3[cH:28]2)[cH:29][n:30]1\"},\"mapped_reaction_smiles\":\"O[C:23]([c:22]1[nH:21][c:20]2[c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[cH:11][c:10]([O:9][c:8]3[cH:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[n:30][cH:29]3)[cH:28][c:27]2[cH:26]1)=[O:25].[NH3:24]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.O.On1nnc2ccccc21>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[nH:21][c:22]([C:23]([NH2:24])=[O:25])[cH:26][c:27]3[cH:28]2)[cH:29][n:30]1\"}",
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},
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