Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChiKey
WGOYSGWMNWSEBD-UHFFFAOYSA-N
Route Signature
88c55d66317757d062fa04bdf27b194ac5de8bbef40265255a6fda13375c6651
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_089eb6c9bab0d4446b8d4317",
"signature": "88c55d66317757d062fa04bdf27b194ac5de8bbef40265255a6fda13375c6651",
"contentHash": "802d901c86740b1142d333caea22dd1805160b707233dc0a0cd91ed980a4e5dc",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_03ea5b2681f5afe3f0b2bd3b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00149",
"moleculeId": "sa_2b088119fd14389814fd5f83",
"smiles": "C=CC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2b088119fd14389814fd5f83",
"inchikey": "WGOYSGWMNWSEBD-UHFFFAOYSA-N",
"smiles": "C=CC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12561",
"routeId": "sa_089eb6c9bab0d4446b8d4317",
"moleculeId": "sa_2b088119fd14389814fd5f83",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2b088119fd14389814fd5f83",
"inchikey": "WGOYSGWMNWSEBD-UHFFFAOYSA-N",
"smiles": "C=CC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1"
},
"smiles": "C=CC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1",
"reactionStepId": "sa_5fb1171d5bc49f49652ff02d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08410087B2;3038;1303653\",\"rsmi\":\"Br[Mg][CH:2]=[CH2:1].CON(C)[C:3](=[O:4])[CH2:5][CH:6]1[CH2:7][N:8]=[C:9]([c:10]2[cH:11][c:12]3[cH:13][cH:14][cH:15][c:16]([N:17]([CH3:18])[S:19](=[O:20])(=[O:21])[c:22]4[cH:23][cH:24][cH:25][s:26]4)[c:27]3[nH:28]2)[S:29]1>C1CCOC1.C1CCOC1.O=C(O)CC(O)(CC(=O)O)C(=O)O>[CH2:1]=[CH:2][C:3](=[O:4])[CH2:5][CH:6]1[CH2:7][N:8]=[C:9]([c:10]2[cH:11][c:12]3[cH:13][cH:14][cH:15][c:16]([N:17]([CH3:18])[S:19](=[O:20])(=[O:21])[c:22]4[cH:23][cH:24][cH:25][s:26]4)[c:27]3[nH:28]2)[S:29]1\"},\"mapped_reaction_smiles\":\"Br[Mg][CH:2]=[CH2:1].CON(C)[C:3](=[O:4])[CH2:5][CH:6]1[CH2:7][N:8]=[C:9]([c:10]2[cH:11][c:12]3[cH:13][cH:14][cH:15][c:16]([N:17]([CH3:18])[S:19](=[O:20])(=[O:21])[c:22]4[cH:23][cH:24][cH:25][s:26]4)[c:27]3[nH:28]2)[S:29]1>C1CCOC1.C1CCOC1.O=C(O)CC(O)(CC(=O)O)C(=O)O>[CH2:1]=[CH:2][C:3](=[O:4])[CH2:5][CH:6]1[CH2:7][N:8]=[C:9]([c:10]2[cH:11][c:12]3[cH:13][cH:14][cH:15][c:16]([N:17]([CH3:18])[S:19](=[O:20])(=[O:21])[c:22]4[cH:23][cH:24][cH:25][s:26]4)[c:27]3[nH:28]2)[S:29]1\"}",
"reactionStep": {
"id": "sa_5fb1171d5bc49f49652ff02d",
"reactionHash": "efba3e76b11a46ed0d6a752075860f965c0d9df7693fec70f2baa0f797c239c5"
},
"children": [
{
"id": "12562",
"routeId": "sa_089eb6c9bab0d4446b8d4317",
"moleculeId": "sa_54e0318056e1fdedaa9c81b5",
"parentId": "12561",
"isLeaf": false,
"molecule": {
"id": "sa_54e0318056e1fdedaa9c81b5",
"inchikey": "WNIPHUBQQJZEDT-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1"
},
"smiles": "CON(C)C(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1",
"reactionStepId": "sa_d84daf37c300bd466c089ec8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08410087B2;3034;1303651\",\"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][cH:16][cH:17][c:18]([N:19]([CH3:20])[S:21](=[O:22])(=[O:23])[c:24]4[cH:25][cH:26][cH:27][s:28]4)[c:29]3[nH:30]2)[S:31]1.[CH3:1][O:2][NH:3][CH3:4]>CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.Cl.On1nnc2ccccc21>[CH3:1][O:2][N:3]([CH3:4])[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][cH:16][cH:17][c:18]([N:19]([CH3:20])[S:21](=[O:22])(=[O:23])[c:24]4[cH:25][cH:26][cH:27][s:28]4)[c:29]3[nH:30]2)[S:31]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][cH:16][cH:17][c:18]([N:19]([CH3:20])[S:21](=[O:22])(=[O:23])[c:24]4[cH:25][cH:26][cH:27][s:28]4)[c:29]3[nH:30]2)[S:31]1.[CH3:1][O:2][NH:3][CH3:4]>CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.Cl.On1nnc2ccccc21>[CH3:1][O:2][N:3]([CH3:4])[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][cH:16][cH:17][c:18]([N:19]([CH3:20])[S:21](=[O:22])(=[O:23])[c:24]4[cH:25][cH:26][cH:27][s:28]4)[c:29]3[nH:30]2)[S:31]1\"}",
"reactionStep": {
"id": "sa_d84daf37c300bd466c089ec8",
"reactionHash": "4132d530f83fdc2585e2e3a959fdd13756aff908bcb14f3847e873288280a0aa"
},
"children": [
{
"id": "12563",
"routeId": "sa_089eb6c9bab0d4446b8d4317",
"moleculeId": "sa_93e456f7e04541ecb6ebcb69",
"parentId": "12562",
"isLeaf": true,
"molecule": {
"id": "sa_93e456f7e04541ecb6ebcb69",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"smiles": "CNOC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12564",
"routeId": "sa_089eb6c9bab0d4446b8d4317",
"moleculeId": "sa_dd8aec0ba48d5738a8ddd39f",
"parentId": "12562",
"isLeaf": false,
"molecule": {
"id": "sa_dd8aec0ba48d5738a8ddd39f",
"inchikey": "WZCBMAVDRVEIOA-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12)S(=O)(=O)c1cccs1"
},
"smiles": "CN(c1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12)S(=O)(=O)c1cccs1",
"reactionStepId": "sa_84abdcb86389e4b69978d423",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08410087B2;3002;1303637\",\"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]([N:2]([CH3:1])[S:21](=[O:22])(=[O:23])[c:24]4[cH:25][cH:26][cH:27][s:28]4)[cH:20][cH:19][cH:18][c:17]3[cH:16]2)[S:15]1)=[O:13]>C1CCOC1.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[K+].O>[CH3:1][N: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][cH:19][cH:20]1)[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][s:28]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]([N:2]([CH3:1])[S:21](=[O:22])(=[O:23])[c:24]4[cH:25][cH:26][cH:27][s:28]4)[cH:20][cH:19][cH:18][c:17]3[cH:16]2)[S:15]1)=[O:13]>C1CCOC1.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[K+].O>[CH3:1][N: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][cH:19][cH:20]1)[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][s:28]1\"}",
"reactionStep": {
"id": "sa_84abdcb86389e4b69978d423",
"reactionHash": "6e9b467253f076ed3b76cc7af385af04aa5efe60b455ce98b6782a99eb64cd1f"
},
"children": [
{
"id": "12565",
"routeId": "sa_089eb6c9bab0d4446b8d4317",
"moleculeId": "sa_bd6aed3e41fdaf3355bda147",
"parentId": "12564",
"isLeaf": false,
"molecule": {
"id": "sa_bd6aed3e41fdaf3355bda147",
"inchikey": "VQMWAEMOSUVAAJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1"
},
"smiles": "CCOC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1",
"reactionStepId": "sa_7ceff14b66b6484958c03d51",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08410087B2;3000;1303636\",\"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][cH:15][cH:16][c:17]([N:18]([CH3:19])[S:20](=[O:21])(=[O:22])[c:23]3[cH:24][cH:25][cH:26][s:27]3)[c:28]2[nH:29]1)=[S:30]>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][cH:15][cH:16][c:17]([N:18]([CH3:19])[S:20](=[O:21])(=[O:22])[c:23]4[cH:24][cH:25][cH:26][s:27]4)[c:28]3[nH:29]2)[S:30]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][cH:15][cH:16][c:17]([N:18]([CH3:19])[S:20](=[O:21])(=[O:22])[c:23]3[cH:24][cH:25][cH:26][s:27]3)[c:28]2[nH:29]1)=[S:30]>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][cH:15][cH:16][c:17]([N:18]([CH3:19])[S:20](=[O:21])(=[O:22])[c:23]4[cH:24][cH:25][cH:26][s:27]4)[c:28]3[nH:29]2)[S:30]1\"}",
"reactionStep": {
"id": "sa_7ceff14b66b6484958c03d51",
"reactionHash": "b0fa112239c8e83eb38505954696f802353c30d39725af75ad15d5711d9c9d3c"
},
"children": [
{
"id": "12566",
"routeId": "sa_089eb6c9bab0d4446b8d4317",
"moleculeId": "sa_33a15f2c888fd408f8a6dc77",
"parentId": "12565",
"isLeaf": false,
"molecule": {
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"inchikey": "AGFWMKUEJKDKIZ-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C(N)=S)[nH]c12)S(=O)(=O)c1cccs1"
},
"smiles": "CN(c1cccc2cc(C(N)=S)[nH]c12)S(=O)(=O)c1cccs1",
"reactionStepId": "sa_ae91144b341884c6d43d86e5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08410087B2;1387;1303415\",\"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]([N:2]([CH3:1])[S:15](=[O:16])(=[O:17])[c:18]3[cH:19][cH:20][cH:21][s:22]3)[cH:14][cH:13][cH:12][c:11]2[cH:10]1)[NH2:8]>C1CCOC1>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[S:9])[cH:10][c:11]2[cH:12][cH:13][cH:14]1)[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][s:22]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]([N:2]([CH3:1])[S:15](=[O:16])(=[O:17])[c:18]3[cH:19][cH:20][cH:21][s:22]3)[cH:14][cH:13][cH:12][c:11]2[cH:10]1)[NH2:8]>C1CCOC1>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[S:9])[cH:10][c:11]2[cH:12][cH:13][cH:14]1)[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][s:22]1\"}",
"reactionStep": {
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"reactionHash": "7861757060c220a907ff03f5276992cefdf2fd9dd8567237721776ea63041333"
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"children": [
{
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"routeId": "sa_089eb6c9bab0d4446b8d4317",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "12566",
"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,
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},
{
"id": "12568",
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"moleculeId": "sa_177180bab1859576edbc5d6a",
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"molecule": {
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"inchikey": "DXFYGTAPZGYDAS-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C(N)=O)[nH]c12)S(=O)(=O)c1cccs1"
},
"smiles": "CN(c1cccc2cc(C(N)=O)[nH]c12)S(=O)(=O)c1cccs1",
"reactionStepId": "sa_ad7247a3671b251d644c5994",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08410087B2;1373;1303411\",\"rsmi\":\"O=[C:7]([c:6]1[nH:5][c:4]2[c:3]([N:2]([CH3:1])[S:15](=[O:16])(=[O:17])[c:18]3[cH:19][cH:20][cH:21][s:22]3)[cH:14][cH:13][cH:12][c:11]2[cH:10]1)[OH:9].[NH3:8]>CN(C)C=O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.On1nnc2ccccc21>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[O:9])[cH:10][c:11]2[cH:12][cH:13][cH:14]1)[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][s:22]1\"},\"mapped_reaction_smiles\":\"O=[C:7]([c:6]1[nH:5][c:4]2[c:3]([N:2]([CH3:1])[S:15](=[O:16])(=[O:17])[c:18]3[cH:19][cH:20][cH:21][s:22]3)[cH:14][cH:13][cH:12][c:11]2[cH:10]1)[OH:9].[NH3:8]>CN(C)C=O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.On1nnc2ccccc21>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[O:9])[cH:10][c:11]2[cH:12][cH:13][cH:14]1)[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][s:22]1\"}",
"reactionStep": {
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"children": [
{
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"routeId": "sa_089eb6c9bab0d4446b8d4317",
"moleculeId": "sa_7d49691ade6f3529387019e6",
"parentId": "12568",
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"molecule": {
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"inchikey": "JVUQAAUCBJMCCL-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C(=O)O)[nH]c12)S(=O)(=O)c1cccs1"
},
"smiles": "CN(c1cccc2cc(C(=O)O)[nH]c12)S(=O)(=O)c1cccs1",
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