Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(c2ccnc(Br)c2)CC1
InChiKey
RDUISJDOWOIILY-UHFFFAOYSA-N
Route Signature
2f8093723596db3bac0518e3aa5150815bb770a2ed3252352fb3ae7af20b183b
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00kp03ke19ddb2g1kdoo",
"signature": "2f8093723596db3bac0518e3aa5150815bb770a2ed3252352fb3ae7af20b183b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00kp03kd19ddywsagzli",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00285",
"moleculeId": "o5uwrv207mr7n2c0q7id5ep4",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o5uwrv207mr7n2c0q7id5ep4",
"inchikey": "RDUISJDOWOIILY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2ccnc(Br)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kq03kf19ddocmrm6xa",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "o5uwrv207mr7n2c0q7id5ep4",
"parentId": null,
"reactionStepId": "mfmuccq5r1l43a2b2cvjsndc",
"isLeaf": false,
"molecule": {
"id": "o5uwrv207mr7n2c0q7id5ep4",
"inchikey": "RDUISJDOWOIILY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2ccnc(Br)c2)CC1"
},
"reactionStep": {
"id": "mfmuccq5r1l43a2b2cvjsndc",
"reactionHash": "3d024e73a961a4c309b835ac1da9026d5fd47a9b7134c747c6a7bb7ff4438c96",
"template": null,
"metadata": "{\"ID\":\"US20120270870A1;0175;1289472\",\"rsmi\":\"O[C:6](=[O:7])[C:9]1([c:10]2[cH:11][c:12]([Br:13])[n:14][cH:15][cH:16]2)[CH2:17][CH2:18]1.[CH3:1][C:2]([CH3:3])([CH3:4])[OH:5].[N-]=[N+]=[N:8]P(=O)(c1ccccc1)c1ccccc1>CCN(CC)CC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C:9]1([c:10]2[cH:11][c:12]([Br:13])[n:14][cH:15][cH:16]2)[CH2:17][CH2:18]1\"}"
},
"children": [
{
"id": "cmisc00kq03kg19ddkr3405uh",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisc00kq03kf19ddocmrm6xa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00kq03kh19ddrft5b33h",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "qhe2d797ura4i531nudw4cvk",
"parentId": "cmisc00kq03kf19ddocmrm6xa",
"reactionStepId": "z9m2mlwu9eko3xlmcw5mwn8l",
"isLeaf": false,
"molecule": {
"id": "qhe2d797ura4i531nudw4cvk",
"inchikey": "IPHJRNBPNWSYIK-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccnc(Br)c2)CC1"
},
"reactionStep": {
"id": "z9m2mlwu9eko3xlmcw5mwn8l",
"reactionHash": "d3eab22c450c2dedf24f57b4f32217dfad9684361126df79ee209e277e43ec28",
"template": null,
"metadata": "{\"ID\":\"US20120270870A1;0174;1289471\",\"rsmi\":\"CC(C)(C)[OH:3].[O:1]=[CH:2][C:4]1([c:5]2[cH:6][c:7]([Br:8])[n:9][cH:10][cH:11]2)[CH2:12][CH2:13]1>CC=C(C)C.O.O.O=P(O)(O)O.[Na+].[Na+].[O-][Cl+]O>[O:1]=[C:2]([OH:3])[C:4]1([c:5]2[cH:6][c:7]([Br:8])[n:9][cH:10][cH:11]2)[CH2:12][CH2:13]1\"}"
},
"children": [
{
"id": "cmisc00kr03kj19ddxzkzf9bs",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisc00kq03kh19ddrft5b33h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00kr03kk19ddl1djuchn",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "vfdamxn1mb83m7h6150cuyiw",
"parentId": "cmisc00kq03kh19ddrft5b33h",
"reactionStepId": "tux00uzgv8evizk1k2m8yq5c",
"isLeaf": false,
"molecule": {
"id": "vfdamxn1mb83m7h6150cuyiw",
"inchikey": "WZFYOHARLCOXOL-UHFFFAOYSA-N",
"smiles": "O=CC1(c2ccnc(Br)c2)CC1"
},
"reactionStep": {
"id": "tux00uzgv8evizk1k2m8yq5c",
"reactionHash": "7badcf76656859d60f7a778b7b4368f81278b08b7a1def43fb87ede3588f690a",
"template": null,
"metadata": "{\"ID\":\"US20120270870A1;0173;1289470\",\"rsmi\":\"CCOC(C)=[O:1].N#[C:2][C:3]1([c:4]2[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]2)[CH2:11][CH2:12]1>CC(C)C[AlH]CC(C)C.Cc1ccccc1.O=S(=O)(O)O>[O:1]=[CH:2][C:3]1([c:4]2[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]2)[CH2:11][CH2:12]1\"}"
},
"children": [
{
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"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "x7oql1e1yu7emj8wavga59ni",
"parentId": "cmisc00kr03kk19ddl1djuchn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x7oql1e1yu7emj8wavga59ni",
"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00kr03km19ddr95no2n8",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "pqsq7ldvukbolgswg3ygdvmx",
"parentId": "cmisc00kr03kk19ddl1djuchn",
"reactionStepId": "hzp0ro1i4bnkzu4n62vtwgzj",
"isLeaf": false,
"molecule": {
"id": "pqsq7ldvukbolgswg3ygdvmx",
"inchikey": "HKLRZPZCPJJBTP-UHFFFAOYSA-N",
"smiles": "N#CC1(c2ccnc(Br)c2)CC1"
},
"reactionStep": {
"id": "hzp0ro1i4bnkzu4n62vtwgzj",
"reactionHash": "4cfc74ba0f07fa40c6980708f4547ef9de04693c28957e28953895ff71eebc64",
"template": null,
"metadata": "{\"ID\":\"US20120270870A1;0172;1289469\",\"rsmi\":\"Br[CH2:11][CH2:12]Br.[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]1>CCOC(C)=O.CCOCC.CS(C)=O.O.[HH].[Na+]>[N:1]#[C:2][C:3]1([c:4]2[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]2)[CH2:11][CH2:12]1\"}"
},
"children": [
{
"id": "cmisc00kr03kn19dd7vaha6t9",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "xt61gi8yircyk437zxud6zpu",
"parentId": "cmisc00kr03km19ddr95no2n8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xt61gi8yircyk437zxud6zpu",
"inchikey": "PAAZPARNPHGIKF-UHFFFAOYSA-N",
"smiles": "BrCCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00kr03ko19ddpshba72g",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "r6lfd4s7jjbwkub61billezj",
"parentId": "cmisc00kr03km19ddr95no2n8",
"reactionStepId": "surnx7b0aeotb7dgq6lm3sbs",
"isLeaf": false,
"molecule": {
"id": "r6lfd4s7jjbwkub61billezj",
"inchikey": "PBNYXTKBDQXJFM-UHFFFAOYSA-N",
"smiles": "N#CCc1ccnc(Br)c1"
},
"reactionStep": {
"id": "surnx7b0aeotb7dgq6lm3sbs",
"reactionHash": "4201894ff02174b899375327a168b80212adff7dab4ac6af25c86a7d40728317",
"template": null,
"metadata": "{\"ID\":\"US20120270870A1;0171;1289468\",\"rsmi\":\"CS(=O)(=O)O[CH2:3][c:4]1[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]1.[N:1]#[CH:2]>CCO.CCOC(C)=O.O.O=C(O)O.[K+].[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]1\"}"
},
"children": [
{
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"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc00kr03ko19ddpshba72g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00kr03kq19ddoyx1tq6i",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "run5rvw4i54j9pslqa5uzije",
"parentId": "cmisc00kr03ko19ddpshba72g",
"reactionStepId": "hnqgkih7fg9u3t0zk4oghciz",
"isLeaf": false,
"molecule": {
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"inchikey": "ZBZXPEHGUNVRFC-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCc1ccnc(Br)c1"
},
"reactionStep": {
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"reactionHash": "8c0735769271a1b1d32f0d1bf0c0f2fae4a92a526cac38a3f70bcd48d429139b",
"template": null,
"metadata": "{\"ID\":\"US20120270870A1;0170;1289467\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][c:7]1[cH:8][c:9]([Br:10])[n:11][cH:12][cH:13]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][c:7]1[cH:8][c:9]([Br:10])[n:11][cH:12][cH:13]1\"}"
},
"children": [
{
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"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
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"isLeaf": true,
"molecule": {
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"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
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"children": []
},
{
"id": "cmisc00ks03ks19ddry41m1vv",
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"parentId": "cmisc00kr03kq19ddoyx1tq6i",
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"isLeaf": true,
"molecule": {
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"inchikey": "IQNUGAFIKDRYRP-UHFFFAOYSA-N",
"smiles": "OCc1ccnc(Br)c1"
},
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}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisc00kq03ki19ddfe8nfyic",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc00kq03kf19ddocmrm6xa",
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"isLeaf": true,
"molecule": {
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"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
}