Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CCO)S3)[nH]c12
InChiKey
RKCUSOPVJHJDKZ-UHFFFAOYSA-N
Route Signature
8f41eaf444cf894611d0a4b67effc096a6914f0c2c6f39ba11088c02675f45db
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f7d49c7ac8b96a8af41ca062",
"signature": "8f41eaf444cf894611d0a4b67effc096a6914f0c2c6f39ba11088c02675f45db",
"contentHash": "64abec13f6895616846f2e44a592ea90315185c7d8e2866347963f31c1f2abc4",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_690fb254396cfafe894591a4",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01085",
"moleculeId": "sa_019acfafbc7d663ae86dae46",
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CCO)S3)[nH]c12",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_019acfafbc7d663ae86dae46",
"inchikey": "RKCUSOPVJHJDKZ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CCO)S3)[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14057",
"routeId": "sa_f7d49c7ac8b96a8af41ca062",
"moleculeId": "sa_019acfafbc7d663ae86dae46",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_019acfafbc7d663ae86dae46",
"inchikey": "RKCUSOPVJHJDKZ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CCO)S3)[nH]c12"
},
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CCO)S3)[nH]c12",
"reactionStepId": "sa_c98ea42ca9f5682716b7bc2b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098297A1;1059;1044911\",\"rsmi\":\"CCO[C:13]([CH2:12][CH:11]1[CH2:10][N:9]=[C:8]([c:7]2[nH:6][c:5]3[c:4]([O:3][CH2:2][CH3:1])[cH:31][c:19]([O:20][c:21]4[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[n:29][cH:30]4)[cH:18][c:17]3[cH:16]2)[S:15]1)=[O:14]>C1CCOC1.CO.B.[Li+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]3=[N:9][CH2:10][CH:11]([CH2:12][CH2:13][OH:14])[S:15]3)[cH:16][c:17]2[cH:18][c:19]([O:20][c:21]2[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[n:29][cH:30]2)[cH:31]1\"},\"mapped_reaction_smiles\":\"CCO[C:13]([CH2:12][CH:11]1[CH2:10][N:9]=[C:8]([c:7]2[nH:6][c:5]3[c:4]([O:3][CH2:2][CH3:1])[cH:31][c:19]([O:20][c:21]4[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[n:29][cH:30]4)[cH:18][c:17]3[cH:16]2)[S:15]1)=[O:14]>C1CCOC1.CO.B.[Li+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]3=[N:9][CH2:10][CH:11]([CH2:12][CH2:13][OH:14])[S:15]3)[cH:16][c:17]2[cH:18][c:19]([O:20][c:21]2[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[n:29][cH:30]2)[cH:31]1\"}",
"reactionStep": {
"id": "sa_c98ea42ca9f5682716b7bc2b",
"reactionHash": "f76777fa6f60227696b51ccf03e79a4d25c8dd8a261cff4943d92ba286003b8f"
},
"children": [
{
"id": "14058",
"routeId": "sa_f7d49c7ac8b96a8af41ca062",
"moleculeId": "sa_6833067f145023c6d692dcaf",
"parentId": "14057",
"isLeaf": false,
"molecule": {
"id": "sa_6833067f145023c6d692dcaf",
"inchikey": "RXGWQDSWHGLAAA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OCC)c3[nH]2)S1"
},
"smiles": "CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OCC)c3[nH]2)S1",
"reactionStepId": "sa_113519536f3df8a7d31f1f46",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098297A1;1056;1044910\",\"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][CH2:30][CH3:31])[c:32]2[nH:33]1)=[S:34]>C1CCOC1.CCCCP(CCCC)CCCC.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][CH2:30][CH3:31])[c:32]3[nH:33]2)[S:34]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][CH2:30][CH3:31])[c:32]2[nH:33]1)=[S:34]>C1CCOC1.CCCCP(CCCC)CCCC.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][CH2:30][CH3:31])[c:32]3[nH:33]2)[S:34]1\"}",
"reactionStep": {
"id": "sa_113519536f3df8a7d31f1f46",
"reactionHash": "a726605fbced2a4a773227ab455e4af45805de520ac01e5e0690a133a4a1366c"
},
"children": [
{
"id": "14059",
"routeId": "sa_f7d49c7ac8b96a8af41ca062",
"moleculeId": "sa_8c3c2264df80e4f76227f158",
"parentId": "14058",
"isLeaf": true,
"molecule": {
"id": "sa_8c3c2264df80e4f76227f158",
"inchikey": "FCJJZKCJURDYNF-UHFFFAOYSA-N",
"smiles": "CC#CC(=O)OCC"
},
"smiles": "CC#CC(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14060",
"routeId": "sa_f7d49c7ac8b96a8af41ca062",
"moleculeId": "sa_bbfba9c51d9c1baa02921384",
"parentId": "14058",
"isLeaf": false,
"molecule": {
"id": "sa_bbfba9c51d9c1baa02921384",
"inchikey": "HIBCLJIIFHFSER-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12"
},
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12",
"reactionStepId": "sa_b3bf65442ef147b61368659c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098297A1;0832;1044833\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:10])S2)cc1.O=[C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)[NH2:9]>C1CCOC1>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]([NH2:9])=[S:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"},\"mapped_reaction_smiles\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:10])S2)cc1.O=[C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)[NH2:9]>C1CCOC1>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]([NH2:9])=[S:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"}",
"reactionStep": {
"id": "sa_b3bf65442ef147b61368659c",
"reactionHash": "5ffdf8e1d7326f12fa62b767a3bb52f12fec520a18a11f0352560a8efeab1fa3"
},
"children": [
{
"id": "14061",
"routeId": "sa_f7d49c7ac8b96a8af41ca062",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "14060",
"isLeaf": true,
"molecule": {
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"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14062",
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"moleculeId": "sa_e141918aa857b82efb15d7ba",
"parentId": "14060",
"isLeaf": false,
"molecule": {
"id": "sa_e141918aa857b82efb15d7ba",
"inchikey": "KTPRVWNLTGIFCR-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=O)[nH]c12"
},
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=O)[nH]c12",
"reactionStepId": "sa_d29a8e3ea608853993bf2e7b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098297A1;0830;1044832\",\"rsmi\":\"O[C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)=[O:10].[NH3:9]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]([NH2:9])=[O:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"},\"mapped_reaction_smiles\":\"O[C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)=[O:10].[NH3:9]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]([NH2:9])=[O:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"}",
"reactionStep": {
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"reactionHash": "222520055c6ca4119936e766a9620f097adb4f0e4eea25a9c0d455d2101eb033"
},
"children": [
{
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"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "14062",
"isLeaf": true,
"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
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"metadata": null,
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},
{
"id": "14064",
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"moleculeId": "sa_d6c3935164117a07e0713005",
"parentId": "14062",
"isLeaf": false,
"molecule": {
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"inchikey": "YCPSKPMKHZIETL-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(=O)O)[nH]c12"
},
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(=O)O)[nH]c12",
"reactionStepId": "sa_6103730be491376566f6c57e",
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"metadata": "{\"annotations\":{\"ID\":\"US20110098297A1;0828;1044831\",\"rsmi\":\"C[O:10][C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)=[O:9]>C1CCOC1.CO.O.[K+].O>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"},\"mapped_reaction_smiles\":\"C[O:10][C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)=[O:9]>C1CCOC1.CO.O.[K+].O>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"}",
"reactionStep": {
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"moleculeId": "sa_1e4e6dd9764ead6ec9166915",
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"molecule": {
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},
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"reactionStepId": "sa_4cd0bc42b8d898fe01e2344d",
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"reactionStep": {
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"children": [
{
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"molecule": {
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"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
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},
{
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"molecule": {
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"inchikey": "SZUACFCEHLBGSY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2cc(Oc3ccc(S(C)(=O)=O)nc3)cc(O)c2[nH]1"
},
"smiles": "COC(=O)c1cc2cc(Oc3ccc(S(C)(=O)=O)nc3)cc(O)c2[nH]1",
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