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 Content Hash
b93d2ef360a6309d2ad6cb3c38ff655bc888072484815023fd0983ec5790692a
Route Signature
41f45779d9dc0fb4f512b65e454917492c43120fa86c3b4146affdd8e641d945
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ax403wl7qdd2g8olw6j",
"signature": "41f45779d9dc0fb4f512b65e454917492c43120fa86c3b4146affdd8e641d945",
"contentHash": "b93d2ef360a6309d2ad6cb3c38ff655bc888072484815023fd0983ec5790692a",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ax403wk7qddofogymsu",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00149",
"moleculeId": "qrrhajkr2z5gn8fmp70zd6l3",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qrrhajkr2z5gn8fmp70zd6l3",
"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": "cmisc0ax503wm7qddbz5bn27s",
"routeId": "cmisc0ax403wl7qdd2g8olw6j",
"moleculeId": "qrrhajkr2z5gn8fmp70zd6l3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "qrrhajkr2z5gn8fmp70zd6l3",
"inchikey": "WGOYSGWMNWSEBD-UHFFFAOYSA-N",
"smiles": "C=CC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1"
},
"children": [
{
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"routeId": "cmisc0ax403wl7qdd2g8olw6j",
"moleculeId": "ysdq66tvbykr8j7xqeu09mo2",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ysdq66tvbykr8j7xqeu09mo2",
"inchikey": "XHHHAXOHMKAOSL-UHFFFAOYSA-M",
"smiles": "C=[CH][Mg][Br]"
},
"children": []
},
{
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"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "ihpr6n9n20pbun7czrlp6jmx",
"inchikey": "WNIPHUBQQJZEDT-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "sygbgs9700im5lyd8lms9dlf",
"inchikey": "WZCBMAVDRVEIOA-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12)S(=O)(=O)c1cccs1"
},
"children": [
{
"id": "cmisc0ax603wr7qddoz9zaxlw",
"routeId": "cmisc0ax403wl7qdd2g8olw6j",
"moleculeId": "yww7f74szul6371gb5qkakk8",
"parentId": "cmisc0ax603wp7qddty4auta2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
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"inchikey": "VQMWAEMOSUVAAJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1"
},
"children": [
{
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"routeId": "cmisc0ax403wl7qdd2g8olw6j",
"moleculeId": "oh2qp3xg02ygkz181vos4sns",
"parentId": "cmisc0ax603wr7qddoz9zaxlw",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "FCJJZKCJURDYNF-UHFFFAOYSA-N",
"smiles": "CC#CC(=O)OCC"
},
"children": []
},
{
"id": "cmisc0ax603wt7qddfsr064uy",
"routeId": "cmisc0ax403wl7qdd2g8olw6j",
"moleculeId": "zbbjcxdlyd808e8f8u7cao9r",
"parentId": "cmisc0ax603wr7qddoz9zaxlw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
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"inchikey": "AGFWMKUEJKDKIZ-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C(N)=S)[nH]c12)S(=O)(=O)c1cccs1"
},
"children": [
{
"id": "cmisc0ax603wu7qddznfy5p41",
"routeId": "cmisc0ax403wl7qdd2g8olw6j",
"moleculeId": "pzxemn2aljpar267tnudrnr6",
"parentId": "cmisc0ax603wt7qddfsr064uy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
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"smiles": "CN(c1cccc2cc(C(N)=O)[nH]c12)S(=O)(=O)c1cccs1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08410087B2;1371;1303410\",\"rsmi\":\"CC[O:9][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)=[O:8]>C1CCOC1.CO.[Na+].O>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7](=[O:8])[OH: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\"}",
"molecule": {
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"smiles": "CN(c1cccc2cc(C(=O)O)[nH]c12)S(=O)(=O)c1cccs1"
},
"children": [
{
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"molecule": {
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"smiles": "CCOC(=O)c1cc2cccc(N(C)S(=O)(=O)c3cccs3)c2[nH]1"
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}
]
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{
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"molecule": {
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"smiles": "N"
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{
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"molecule": {
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"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
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{
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"molecule": {
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"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
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}
]
}
}