Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)/C=C/CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChiKey
FGOFICNMYQVOTJ-VROYLXGSSA-N
Route Signature
1c3aaf6783b9bab054c407d6a3b13bf40bdbef821dddc44c81fd3af63c62484a
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e3ebc9b4100c25d0d8996b10",
"signature": "1c3aaf6783b9bab054c407d6a3b13bf40bdbef821dddc44c81fd3af63c62484a",
"contentHash": "986c57a4c15a2e28da7647674d739c1091caf55cf8c505926e65d54220a41625",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_d9ac5bf8bc17a93b1076677d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00096",
"moleculeId": "sa_3d16b72e51086978d637041c",
"smiles": "CCOC(=O)/C=C/CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3d16b72e51086978d637041c",
"inchikey": "FGOFICNMYQVOTJ-VROYLXGSSA-N",
"smiles": "CCOC(=O)/C=C/CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12399",
"routeId": "sa_e3ebc9b4100c25d0d8996b10",
"moleculeId": "sa_3d16b72e51086978d637041c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3d16b72e51086978d637041c",
"inchikey": "FGOFICNMYQVOTJ-VROYLXGSSA-N",
"smiles": "CCOC(=O)/C=C/CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1"
},
"smiles": "CCOC(=O)/C=C/CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"reactionStepId": "sa_ca6047061d6e3c192e2bdce3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160159752A1;0710;1890087\",\"rsmi\":\"CCOP(=O)(OCC)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O=[CH:7][CH2:8][CH2:9][C@H:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24][N:25]1[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[CH2:8][CH2:9][C@H:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24][N:25]1[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"},\"mapped_reaction_smiles\":\"CCOP(=O)(OCC)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O=[CH:7][CH2:8][CH2:9][C@H:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24][N:25]1[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[CH2:8][CH2:9][C@H:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24][N:25]1[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"}",
"reactionStep": {
"id": "sa_ca6047061d6e3c192e2bdce3",
"reactionHash": "b1bf358bf77c899acc268fb68f277a5dfd10443e77f570c41ce1acfdcd29254b"
},
"children": [
{
"id": "12400",
"routeId": "sa_e3ebc9b4100c25d0d8996b10",
"moleculeId": "sa_9f1c1687f1b362faf0503db5",
"parentId": "12399",
"isLeaf": true,
"molecule": {
"id": "sa_9f1c1687f1b362faf0503db5",
"inchikey": "GGUBFICZYGKNTD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CP(=O)(OCC)OCC"
},
"smiles": "CCOC(=O)CP(=O)(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12401",
"routeId": "sa_e3ebc9b4100c25d0d8996b10",
"moleculeId": "sa_103e3a4163434ddec93f7da2",
"parentId": "12399",
"isLeaf": false,
"molecule": {
"id": "sa_103e3a4163434ddec93f7da2",
"inchikey": "VZVKSACCMSSVCS-IBGZPJMESA-N",
"smiles": "O=CCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1"
},
"smiles": "O=CCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"reactionStepId": "sa_d9e49f3e2946bc007dd79400",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160159752A1;0708;1890086\",\"rsmi\":\"[OH:1][CH2:2][CH2:3][CH2:4][C@H:5]1[CH2:6][N:7]([C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19][N:20]1[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.CCOC(C)=O.ClCCl>[O:1]=[CH:2][CH2:3][CH2:4][C@H:5]1[CH2:6][N:7]([C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19][N:20]1[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"[OH:1][CH2:2][CH2:3][CH2:4][C@H:5]1[CH2:6][N:7]([C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19][N:20]1[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.CCOC(C)=O.ClCCl>[O:1]=[CH:2][CH2:3][CH2:4][C@H:5]1[CH2:6][N:7]([C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19][N:20]1[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_d9e49f3e2946bc007dd79400",
"reactionHash": "e2f168b9692cebf85f0b9f86e5d1db4471694d4f50ea85324ad98e23806b4262"
},
"children": [
{
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"routeId": "sa_e3ebc9b4100c25d0d8996b10",
"moleculeId": "sa_a91efb282c82bb5561ea44f8",
"parentId": "12401",
"isLeaf": false,
"molecule": {
"id": "sa_a91efb282c82bb5561ea44f8",
"inchikey": "YUMXGXIOEVAJFD-IBGZPJMESA-N",
"smiles": "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](CCCO)C1"
},
"smiles": "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](CCCO)C1",
"reactionStepId": "sa_fd6fb5576aa4f02736b0e1eb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160159752A1;0706;1890085\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:28][CH2:27][CH2:26][CH2:25][C@@H:24]1[N:14]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:13][CH2:12][N:11]([C:2](=[O:1])[O:3][CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[CH2:29]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.F>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][N:14]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[C@@H:24]([CH2:25][CH2:26][CH2:27][OH:28])[CH2:29]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[Si](C)(C)[O:28][CH2:27][CH2:26][CH2:25][C@@H:24]1[N:14]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:13][CH2:12][N:11]([C:2](=[O:1])[O:3][CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[CH2:29]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.F>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][N:14]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[C@@H:24]([CH2:25][CH2:26][CH2:27][OH:28])[CH2:29]1\"}",
"reactionStep": {
"id": "sa_fd6fb5576aa4f02736b0e1eb",
"reactionHash": "af97083206ad871f376292ea22fa4b24f9f3bcd47e027a8c61e5ef51cf4f1295"
},
"children": [
{
"id": "12403",
"routeId": "sa_e3ebc9b4100c25d0d8996b10",
"moleculeId": "sa_3ec0478a74e2a129708f5615",
"parentId": "12402",
"isLeaf": false,
"molecule": {
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"inchikey": "URICJIVMKNEVQZ-DEOSSOPVSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"reactionStepId": "sa_78a1b8dfe1b33b845a98fa59",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160159752A1;0704;1890084\",\"rsmi\":\"Cl[C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][NH:14][CH2:25][CH2:26][N:27]1[S:28](=[O:29])(=[O:30])[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25][CH2:26][N:27]1[S:28](=[O:29])(=[O:30])[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1\"},\"mapped_reaction_smiles\":\"Cl[C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][NH:14][CH2:25][CH2:26][N:27]1[S:28](=[O:29])(=[O:30])[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25][CH2:26][N:27]1[S:28](=[O:29])(=[O:30])[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1\"}",
"reactionStep": {
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"reactionHash": "beaa493207ee55cfbd45425b9550875246abf811fb9d386698cc690760155409"
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"children": [
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"moleculeId": "sa_970103c68720173066b90474",
"parentId": "12403",
"isLeaf": false,
"molecule": {
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"inchikey": "BHYGUPGSCMOYKD-KRWDZBQOSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCC[C@H]1CNCCN1S(=O)(=O)c1ccccc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCCC[C@H]1CNCCN1S(=O)(=O)c1ccccc1",
"reactionStepId": "sa_90709e6bcf12ee3d90140805",
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"metadata": "{\"annotations\":{\"ID\":\"US20160159752A1;0702;1890083\",\"rsmi\":\"c1ccc(C[N:14]2[CH2:13][C@H:12]([CH2:11][CH2:10][CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[N:17]([S:18](=[O:19])(=[O:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[CH2:16][CH2:15]2)cc1>CO.[H][H].O.O.[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][NH:14][CH2:15][CH2:16][N:17]1[S:18](=[O:19])(=[O:20])[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[N:14]2[CH2:13][C@H:12]([CH2:11][CH2:10][CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[N:17]([S:18](=[O:19])(=[O:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[CH2:16][CH2:15]2)cc1>CO.[H][H].O.O.[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][NH:14][CH2:15][CH2:16][N:17]1[S:18](=[O:19])(=[O:20])[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"reactionStep": {
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"reactionHash": "1ee27290f0bb431f95da5be40e7a77dac3c54cf4ed0593c978871b74839875b2"
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"moleculeId": "sa_370bafc360d719f75e99dfe8",
"parentId": "12404",
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"molecule": {
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"inchikey": "REFNINWEODNXJE-DEOSSOPVSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCC[C@H]1CN(Cc2ccccc2)CCN1S(=O)(=O)c1ccccc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCCC[C@H]1CN(Cc2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"reactionStepId": "sa_e77afede1cefda3ca4977e14",
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"metadata": "{\"annotations\":{\"ID\":\"US20160159752A1;0700;1890082\",\"rsmi\":\"Cl[S:25](=[O:26])(=[O:27])[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][N:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][CH2:23][NH:24]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][N:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][CH2:23][N:24]1[S:25](=[O:26])(=[O:27])[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1\"},\"mapped_reaction_smiles\":\"Cl[S:25](=[O:26])(=[O:27])[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][N:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][CH2:23][NH:24]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][C@H:12]1[CH2:13][N:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][CH2:23][N:24]1[S:25](=[O:26])(=[O:27])[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1\"}",
"reactionStep": {
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"parentId": "12405",
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"molecule": {
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"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"smiles": "O=S(=O)(Cl)c1ccccc1",
"reactionStepId": null,
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},
{
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"molecule": {
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"smiles": "CC(C)(C)[Si](C)(C)OCCC[C@H]1CN(Cc2ccccc2)CCN1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCCC[C@H]1CN(Cc2ccccc2)CCN1",
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