Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc2c(Cl)ncc(C(=O)NCC3CCOCC3)c12
InChiKey
YIEJDKKWLVTREK-UHFFFAOYSA-N
Route Signature
301d4e4e6b36bdd8c6416d6809a6dd52d580106bf4de694cbf8a12875ed8362d
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc043j00cb3odd7rarstmk",
"signature": "301d4e4e6b36bdd8c6416d6809a6dd52d580106bf4de694cbf8a12875ed8362d",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc043j00ca3oddslpj3r1c",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00115",
"moleculeId": "cmtey8xt655u1tuxv0cins9r",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cmtey8xt655u1tuxv0cins9r",
"inchikey": "YIEJDKKWLVTREK-UHFFFAOYSA-N",
"smiles": "Cc1cccc2c(Cl)ncc(C(=O)NCC3CCOCC3)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc043j00cb3odd7rarstmk",
"moleculeId": "cmtey8xt655u1tuxv0cins9r",
"parentId": null,
"reactionStepId": "e6l5vtdhjpzkpstvma799dpo",
"isLeaf": false,
"molecule": {
"id": "cmtey8xt655u1tuxv0cins9r",
"inchikey": "YIEJDKKWLVTREK-UHFFFAOYSA-N",
"smiles": "Cc1cccc2c(Cl)ncc(C(=O)NCC3CCOCC3)c12"
},
"reactionStep": {
"id": "e6l5vtdhjpzkpstvma799dpo",
"reactionHash": "ed2d26885221c999a122c43f4b7c794b5ef59afaecf0e2cb4a6104a2505347c9",
"template": null,
"metadata": "{\"ID\":\"US20130178457A1;0186;1390382\",\"rsmi\":\"O[C:5]([c:4]1[c:3]2[c:2]([CH3:1])[cH:22][cH:21][cH:20][c:19]2[c:17]([Cl:18])[n:16][cH:15]1)=[O:6].[NH2:7][CH2:8][CH:9]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1>>[CH3:1][c:2]1[c:3]2[c:4]([C:5](=[O:6])[NH:7][CH2:8][CH:9]3[CH2:10][CH2:11][O:12][CH2:13][CH2:14]3)[cH:15][n:16][c:17]([Cl:18])[c:19]2[cH:20][cH:21][cH:22]1\"}"
},
"children": [
{
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"molecule": {
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"inchikey": "QJTFFKMNFYAIAY-UHFFFAOYSA-N",
"smiles": "Cc1cccc2c(Cl)ncc(C(=O)O)c12"
},
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"reactionHash": "9204f10bca816b8a8a1123ec432433363331daabfaa04b95992b267497566173",
"template": null,
"metadata": "{\"ID\":\"US20130178457A1;0182;1390381\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O[c:10]1[n:9][cH:8][c:4]([C:5](=[O:6])[OH:7])[c:3]2[c:2]([CH3:1])[cH:15][cH:14][cH:13][c:12]21>>[CH3:1][c:2]1[c:3]2[c:4]([C:5](=[O:6])[OH:7])[cH:8][n:9][c:10]([Cl:11])[c:12]2[cH:13][cH:14][cH:15]1\"}"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "ANUWVBYKFIVUFE-UHFFFAOYSA-N",
"smiles": "Cc1cccc2c(O)ncc(C(=O)O)c12"
},
"reactionStep": {
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"reactionHash": "5a8c47826cbdd55942adeb639bf401e28749a938c8e919a2b3f4b66fb459a849",
"template": null,
"metadata": "{\"ID\":\"US20130178457A1;0181;1390380\",\"rsmi\":\"C[O:11][c:10]1[n:9][cH:8][c:4]([C:5](=[O:6])[OH:7])[c:3]2[c:2]([CH3:1])[cH:15][cH:14][cH:13][c:12]21>Br.O>[CH3:1][c:2]1[c:3]2[c:4]([C:5](=[O:6])[OH:7])[cH:8][n:9][c:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15]1\"}"
},
"children": [
{
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"parentId": "cmisc043k00cf3oddke5esvpd",
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"isLeaf": false,
"molecule": {
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"inchikey": "BHJFHAZTKHYDPF-UHFFFAOYSA-N",
"smiles": "COc1ncc(C(=O)O)c2c(C)cccc12"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20130178457A1;0180;1390379\",\"rsmi\":\"[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH:7]=[O:8])[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]12.[OH2:9]>CC#N.[Na+].[O-][Cl+]O>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([C:7](=[O:8])[OH:9])[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]12\"}"
},
"children": [
{
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"moleculeId": "t15yghz69je4d7m4138cdydg",
"parentId": "cmisc043l00ch3oddvaghvudu",
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"isLeaf": false,
"molecule": {
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"inchikey": "ZDFYJGDMHUXLRC-UHFFFAOYSA-N",
"smiles": "COc1ncc(C=O)c2c(C)cccc12"
},
"reactionStep": {
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"reactionHash": "3244614d8f5d8785b951f0708d4423127197440a450acc693f7cd6a9eba014d6",
"template": null,
"metadata": "{\"ID\":\"US20130178457A1;0179;1390378\",\"rsmi\":\"Br[c:6]1[cH:5][n:4][c:3]([O:2][CH3:1])[c:15]2[c:9]1[c:10]([CH3:11])[cH:12][cH:13][cH:14]2.CN(C)[CH:7]=[O:8]>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH:7]=[O:8])[c:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][c:15]12\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc043l00cl3oddwemk2h1r",
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"parentId": "cmisc043l00ci3odde7wkqcte",
"reactionStepId": "athd1vdsu3a1o1858hwungfe",
"isLeaf": false,
"molecule": {
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"inchikey": "XZVXRCUVHKRLOQ-UHFFFAOYSA-N",
"smiles": "COc1ncc(Br)c2c(C)cccc12"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20130178457A1;0178;1390377\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][c:6]([Br:7])[c:8]2[c:9]([CH3:10])[cH:11][cH:12][cH:13][c:14]12.[CH3:1][OH:2]>CO.[Na+]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([Br:7])[c:8]2[c:9]([CH3:10])[cH:11][cH:12][cH:13][c:14]12\"}"
},
"children": [
{
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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{
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"molecule": {
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"smiles": "Cc1cccc2c(Cl)ncc(Br)c12"
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"template": null,
"metadata": "{\"ID\":\"US20130178457A1;0177;1390376\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:9].O=[c:8]1[nH:7][cH:6][c:4]([Br:5])[c:3]2[c:2]([CH3:1])[cH:13][cH:12][cH:11][c:10]21>>[CH3:1][c:2]1[c:3]2[c:4]([Br:5])[cH:6][n:7][c:8]([Cl:9])[c:10]2[cH:11][cH:12][cH:13]1\"}"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130178457A1;0176;1390375\",\"rsmi\":\"Br[Br:5].[CH3:1][c:2]1[c:3]2[cH:4][cH:6][nH:7][c:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13]1>CCOCC.ClCCl>[CH3:1][c:2]1[c:3]2[c:4]([Br:5])[cH:6][nH:7][c:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13]1\"}"
},
"children": [
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{
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{
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"molecule": {
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{
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{
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{
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"smiles": "NCC1CCOCC1"
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}
}