Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)NCC(C)(C)O)S3)[nH]c12
InChiKey
UFEHBOZFLDKNJL-UHFFFAOYSA-N
Route Signature
aa421cf2d8e05f7e18af66ae4bb9953705d9e4cd009621d84b9e81682d6570f5
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_307de80be18343f579844ce1",
"signature": "aa421cf2d8e05f7e18af66ae4bb9953705d9e4cd009621d84b9e81682d6570f5",
"contentHash": "3647eeb074a9d47b49cec46f196f9ce7797277cda3cc05a21920ed7d6ceefaf5",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_093a324cb2a6b56f6fc2df97",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00031",
"moleculeId": "sa_2c1c5e2be1580e4e4d09a3ae",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)NCC(C)(C)O)S3)[nH]c12",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2c1c5e2be1580e4e4d09a3ae",
"inchikey": "UFEHBOZFLDKNJL-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)NCC(C)(C)O)S3)[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17416",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_2c1c5e2be1580e4e4d09a3ae",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2c1c5e2be1580e4e4d09a3ae",
"inchikey": "UFEHBOZFLDKNJL-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)NCC(C)(C)O)S3)[nH]c12"
},
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)NCC(C)(C)O)S3)[nH]c12",
"reactionStepId": "sa_ab21cc165026c2bf65c51557",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08673942B2;1308;1436415\",\"rsmi\":\"O[C:12]([CH2:11][CH:10]1[CH2:9][N:8]=[C:7]([c:6]2[nH:5][c:4]3[c:3]([O:2][CH3:1])[cH:36][c:24]([O:25][c:26]4[cH:27][cH:28][c:29]([S:30]([CH3:31])(=[O:32])=[O:33])[n:34][cH:35]4)[cH:23][c:22]3[cH:21]2)[S:20]1)=[O:13].[NH2:14][CH2:15][C:16]([CH3:17])([CH3:18])[OH:19]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.On1nnc2ccccc21>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][CH:10]([CH2:11][C:12](=[O:13])[NH:14][CH2:15][C:16]([CH3:17])([CH3:18])[OH:19])[S:20]3)[cH:21][c:22]2[cH:23][c:24]([O:25][c:26]2[cH:27][cH:28][c:29]([S:30]([CH3:31])(=[O:32])=[O:33])[n:34][cH:35]2)[cH:36]1\"},\"mapped_reaction_smiles\":\"O[C:12]([CH2:11][CH:10]1[CH2:9][N:8]=[C:7]([c:6]2[nH:5][c:4]3[c:3]([O:2][CH3:1])[cH:36][c:24]([O:25][c:26]4[cH:27][cH:28][c:29]([S:30]([CH3:31])(=[O:32])=[O:33])[n:34][cH:35]4)[cH:23][c:22]3[cH:21]2)[S:20]1)=[O:13].[NH2:14][CH2:15][C:16]([CH3:17])([CH3:18])[OH:19]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.On1nnc2ccccc21>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][CH:10]([CH2:11][C:12](=[O:13])[NH:14][CH2:15][C:16]([CH3:17])([CH3:18])[OH:19])[S:20]3)[cH:21][c:22]2[cH:23][c:24]([O:25][c:26]2[cH:27][cH:28][c:29]([S:30]([CH3:31])(=[O:32])=[O:33])[n:34][cH:35]2)[cH:36]1\"}",
"reactionStep": {
"id": "sa_ab21cc165026c2bf65c51557",
"reactionHash": "2fd6ce8b80ab99a21bf4a2f57b6434fdb9ed598819a15b8bbf834ab5ab7c383b"
},
"children": [
{
"id": "17417",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_0e599e167da417330a23f464",
"parentId": "17416",
"isLeaf": true,
"molecule": {
"id": "sa_0e599e167da417330a23f464",
"inchikey": "LXQMHOKEXZETKB-UHFFFAOYSA-N",
"smiles": "CC(C)(O)CN"
},
"smiles": "CC(C)(O)CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17418",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_e83129aa802bb161479e08c3",
"parentId": "17416",
"isLeaf": false,
"molecule": {
"id": "sa_e83129aa802bb161479e08c3",
"inchikey": "QSPSYEDBGQZEPS-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12"
},
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12",
"reactionStepId": "sa_d38241c7d6214fdbcd3880f7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08673942B2;1198;1436383\",\"rsmi\":\"CC[O:14][C:12]([CH2:11][CH:10]1[CH2:9][N:8]=[C:7]([c:6]2[nH:5][c:4]3[c:3]([O: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:13]>C1CCOC1.CCO.[Na+].O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][CH:10]([CH2:11][C:12](=[O: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\":\"CC[O:14][C:12]([CH2:11][CH:10]1[CH2:9][N:8]=[C:7]([c:6]2[nH:5][c:4]3[c:3]([O: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:13]>C1CCOC1.CCO.[Na+].O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][CH:10]([CH2:11][C:12](=[O: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_d38241c7d6214fdbcd3880f7",
"reactionHash": "929c9988187eeac350f34cdef58d15b8b0d5fe748db9a1bbecfde28b787c2d56"
},
"children": [
{
"id": "17419",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_d29e953d6fb3d5618e5ed772",
"parentId": "17418",
"isLeaf": false,
"molecule": {
"id": "sa_d29e953d6fb3d5618e5ed772",
"inchikey": "FCDIRLORHIEERT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC)c3[nH]2)S1"
},
"smiles": "CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC)c3[nH]2)S1",
"reactionStepId": "sa_a76513a5108236edfa27e404",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08673942B2;1195;1436382\",\"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][CH3:30])[c:31]2[nH:32]1)=[S:33]>C1CCOC1.CCCCP(CCCC)CCCC>[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][CH3:30])[c:31]3[nH:32]2)[S:33]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][CH3:30])[c:31]2[nH:32]1)=[S:33]>C1CCOC1.CCCCP(CCCC)CCCC>[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][CH3:30])[c:31]3[nH:32]2)[S:33]1\"}",
"reactionStep": {
"id": "sa_a76513a5108236edfa27e404",
"reactionHash": "4fc09aaeca8785d699a810490fa3350b473490b82152b00ea927b63094a8b9ec"
},
"children": [
{
"id": "17420",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_8c3c2264df80e4f76227f158",
"parentId": "17419",
"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": "17421",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_d6049b1155f64d86f4c90023",
"parentId": "17419",
"isLeaf": false,
"molecule": {
"id": "sa_d6049b1155f64d86f4c90023",
"inchikey": "LEJUDEVNGUOJHY-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12"
},
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12",
"reactionStepId": "sa_997ba483fc0f43b2881666af",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08673942B2;1002;1436301\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:9])S2)cc1.O=[C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)[NH2:8]>C1CCOC1>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[S:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"},\"mapped_reaction_smiles\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:9])S2)cc1.O=[C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)[NH2:8]>C1CCOC1>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[S:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"}",
"reactionStep": {
"id": "sa_997ba483fc0f43b2881666af",
"reactionHash": "c23f8049921cc80e6ee235d815b7ad62a37553220bb63f1eb2b7277e819280a9"
},
"children": [
{
"id": "17422",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "17421",
"isLeaf": true,
"molecule": {
"id": "sa_fec89fa580d2d7c82276231c",
"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,
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"children": []
},
{
"id": "17423",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_7c07e978e6a6ad4dd9e55f45",
"parentId": "17421",
"isLeaf": false,
"molecule": {
"id": "sa_7c07e978e6a6ad4dd9e55f45",
"inchikey": "IBBJNYLNRLDXJR-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=O)[nH]c12"
},
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=O)[nH]c12",
"reactionStepId": "sa_c137b41250bf38a11b8b6cee",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08673942B2;1000;1436300\",\"rsmi\":\"O[C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)=[O:9].[NH3:8]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21.O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[O:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"},\"mapped_reaction_smiles\":\"O[C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)=[O:9].[NH3:8]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21.O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[O:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"}",
"reactionStep": {
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"reactionHash": "05a7e5650e9fbd0f9be2231b82b6c0616844df16c1a238e684ca8d47814a876d"
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"children": [
{
"id": "17424",
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"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "17423",
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"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
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},
{
"id": "17425",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_e816f52a1153fbeb803088fb",
"parentId": "17423",
"isLeaf": false,
"molecule": {
"id": "sa_e816f52a1153fbeb803088fb",
"inchikey": "UXIUQCFDGHMMLS-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(=O)O)[nH]c12"
},
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(=O)O)[nH]c12",
"reactionStepId": "sa_536bc5fd46dd294f2b6af41c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08673942B2;0998;1436299\",\"rsmi\":\"C[O:9][C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)=[O:8]>C1CCOC1.CO.[Na+].O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"},\"mapped_reaction_smiles\":\"C[O:9][C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)=[O:8]>C1CCOC1.CO.[Na+].O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"}",
"reactionStep": {
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"reactionHash": "92670fc16b121bb0b2677e48e475d1e4bc54d5d812a30454e5bee483ad00ee1c"
},
"children": [
{
"id": "17426",
"routeId": "sa_307de80be18343f579844ce1",
"moleculeId": "sa_1b5118e2ae278c0967cfb831",
"parentId": "17425",
"isLeaf": false,
"molecule": {
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