Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12
InChiKey
LCBNKLFRUWCKES-UHFFFAOYSA-N
Route Signature
1a3d6e4048a0d7dbbc2a399de4472c4ce1a74d2180355b843eb89ede17c8fc03
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_16f789672011c5175ad4fb37",
"signature": "1a3d6e4048a0d7dbbc2a399de4472c4ce1a74d2180355b843eb89ede17c8fc03",
"contentHash": "f710e4ac7a72c236afca48937b7735abf69a4d61398f73a5bbccc331dbb980f9",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_f2632e85e6a1a35c61d9eae0",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00344",
"moleculeId": "sa_b24d9c15a5db91b940c545fd",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b24d9c15a5db91b940c545fd",
"inchikey": "LCBNKLFRUWCKES-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17898",
"routeId": "sa_16f789672011c5175ad4fb37",
"moleculeId": "sa_b24d9c15a5db91b940c545fd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b24d9c15a5db91b940c545fd",
"inchikey": "LCBNKLFRUWCKES-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12"
},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12",
"reactionStepId": "sa_453ed1f6063178d06ac813f6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160024103A1;0576;1829442\",\"rsmi\":\"O[C:36]([CH2:35][c:34]1[c:18](-[c:19]2[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]2)[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39]1)=[O:38].[NH3:37]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O.Cl>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36]([NH2:37])=[O:38])[cH:39]2\"},\"mapped_reaction_smiles\":\"O[C:36]([CH2:35][c:34]1[c:18](-[c:19]2[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]2)[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39]1)=[O:38].[NH3:37]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O.Cl>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36]([NH2:37])=[O:38])[cH:39]2\"}",
"reactionStep": {
"id": "sa_453ed1f6063178d06ac813f6",
"reactionHash": "41bce953b589fee5bc1c5d53ed435858b36ae13dbe0f12ed7d498f1fcf982556"
},
"children": [
{
"id": "17899",
"routeId": "sa_16f789672011c5175ad4fb37",
"moleculeId": "sa_44fdf3ccbb6a616a94280fa4",
"parentId": "17898",
"isLeaf": false,
"molecule": {
"id": "sa_44fdf3ccbb6a616a94280fa4",
"inchikey": "JUMQHWVBEUWTDF-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12"
},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12",
"reactionStepId": "sa_2f7da546c0b17e8bf2b7cb59",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160024103A1;0560;1829441\",\"rsmi\":\"C[O:38][C:36]([CH2:35][c:34]1[c:18](-[c:19]2[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]2)[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39]1)=[O:37]>C1CCOC1.CO.[Na+].O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36](=[O:37])[OH:38])[cH:39]2\"},\"mapped_reaction_smiles\":\"C[O:38][C:36]([CH2:35][c:34]1[c:18](-[c:19]2[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]2)[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39]1)=[O:37]>C1CCOC1.CO.[Na+].O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36](=[O:37])[OH:38])[cH:39]2\"}",
"reactionStep": {
"id": "sa_2f7da546c0b17e8bf2b7cb59",
"reactionHash": "608b8beeaf5411f34ec3cc113ebf01eb59e2ec3ebae74a5a0b52361d7eee2bd7"
},
"children": [
{
"id": "17900",
"routeId": "sa_16f789672011c5175ad4fb37",
"moleculeId": "sa_289996998b8b374537016350",
"parentId": "17899",
"isLeaf": false,
"molecule": {
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"inchikey": "WOIONKQGPCOXAH-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12"
},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12",
"reactionStepId": "sa_681cedc48c74ccd503fd5127",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160024103A1;0544;1829440\",\"rsmi\":\"O[C:22]([c:21]1[cH:20][c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:40][c:34]2[CH2:35][C:36](=[O:37])[O:38][CH3:39])[cH:33][cH:32][c:30]1[F:31])=[O:23].[NH2:24][C:25]12[CH2:26][CH:27]([CH2:28]1)[CH2:29]2>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36](=[O:37])[O:38][CH3:39])[cH:40]2\"},\"mapped_reaction_smiles\":\"O[C:22]([c:21]1[cH:20][c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:40][c:34]2[CH2:35][C:36](=[O:37])[O:38][CH3:39])[cH:33][cH:32][c:30]1[F:31])=[O:23].[NH2:24][C:25]12[CH2:26][CH:27]([CH2:28]1)[CH2:29]2>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[NH:24][C:25]34[CH2:26][CH:27]([CH2:28]3)[CH2:29]4)[c:30]([F:31])[cH:32][cH:33]1)[c:34]([CH2:35][C:36](=[O:37])[O:38][CH3:39])[cH:40]2\"}",
"reactionStep": {
"id": "sa_681cedc48c74ccd503fd5127",
"reactionHash": "bc7b4812885f27a6bb5d73cf2558234ddda9e578ce92510e014638440db9d5b4"
},
"children": [
{
"id": "17901",
"routeId": "sa_16f789672011c5175ad4fb37",
"moleculeId": "sa_43c700b985c9021d5f437071",
"parentId": "17900",
"isLeaf": false,
"molecule": {
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"inchikey": "KJJMXHFLEMRUTG-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)O)c3)cc12"
},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)O)c3)cc12",
"reactionStepId": "sa_186535523721e46de778a120",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160024103A1;0539;1829439\",\"rsmi\":\"CC(C)(C)[O:24][C:22]([c:21]1[cH:20][c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:35][c:29]2[CH2:30][C:31](=[O:32])[O:33][CH3:34])[cH:28][cH:27][c:25]1[F:26])=[O:23]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[OH:24])[c:25]([F:26])[cH:27][cH:28]1)[c:29]([CH2:30][C:31](=[O:32])[O:33][CH3:34])[cH:35]2\"},\"mapped_reaction_smiles\":\"CC(C)(C)[O:24][C:22]([c:21]1[cH:20][c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:35][c:29]2[CH2:30][C:31](=[O:32])[O:33][CH3:34])[cH:28][cH:27][c:25]1[F:26])=[O:23]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[OH:24])[c:25]([F:26])[cH:27][cH:28]1)[c:29]([CH2:30][C:31](=[O:32])[O:33][CH3:34])[cH:35]2\"}",
"reactionStep": {
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"reactionHash": "fba0f2da2c0366d4ef809f95fd18dad45f0d02cc5a4ff74c140584f33a33b468"
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"children": [
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"molecule": {
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},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)OC(C)(C)C)c3)cc12",
"reactionStepId": "sa_ab0016314e30d219fc6c38af",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160024103A1;0535;1829438\",\"rsmi\":\"CC1(C)OB([c:19]2[cH:20][c:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[c:29]([F:30])[cH:31][cH:32]2)OC1(C)C.O=S(=O)(O[c:18]1[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39][c:33]1[CH2:34][C:35](=[O:36])[O:37][CH3:38])C(F)(F)F>C1COCCO1.ClCCl.Cl[Pd]Cl.O.O=P(O)(O)O.[Fe+2].[K+].[K+].[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[c:29]([F:30])[cH:31][cH:32]1)[c:33]([CH2:34][C:35](=[O:36])[O:37][CH3:38])[cH:39]2\"},\"mapped_reaction_smiles\":\"CC1(C)OB([c:19]2[cH:20][c:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[c:29]([F:30])[cH:31][cH:32]2)OC1(C)C.O=S(=O)(O[c:18]1[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:39][c:33]1[CH2:34][C:35](=[O:36])[O:37][CH3:38])C(F)(F)F>C1COCCO1.ClCCl.Cl[Pd]Cl.O.O=P(O)(O)O.[Fe+2].[K+].[K+].[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[c:29]([F:30])[cH:31][cH:32]1)[c:33]([CH2:34][C:35](=[O:36])[O:37][CH3:38])[cH:39]2\"}",
"reactionStep": {
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{
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"smiles": "CC(C)(C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F"
},
"smiles": "CC(C)(C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F",
"reactionStepId": null,
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"metadata": null,
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},
{
"id": "17904",
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"molecule": {
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"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(OS(=O)(=O)C(F)(F)F)cc12"
},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(OS(=O)(=O)C(F)(F)F)cc12",
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