Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)CCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
XQODARURIDBDKQ-UHFFFAOYSA-N
Route Signature
36f5ade6d63da6b0f36788b1a9077c4b3fbbc06fc3e7f0b7fc4b4b42212867ed
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt0300pnxvdd4s1qupf0",
"signature": "36f5ade6d63da6b0f36788b1a9077c4b3fbbc06fc3e7f0b7fc4b4b42212867ed",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt0200pmxvdd69ybdeav",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-060/190",
"moleculeId": "rjf1tjm1psm6j0u6mzbefegt",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rjf1tjm1psm6j0u6mzbefegt",
"inchikey": "XQODARURIDBDKQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)CCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt0300poxvddszurc236",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "rjf1tjm1psm6j0u6mzbefegt",
"parentId": null,
"reactionStepId": "yl7t4uumy0aexs76sdpjx3hp",
"isLeaf": false,
"molecule": {
"id": "rjf1tjm1psm6j0u6mzbefegt",
"inchikey": "XQODARURIDBDKQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)CCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"reactionStep": {
"id": "yl7t4uumy0aexs76sdpjx3hp",
"reactionHash": "ba24aceca853c8b11abba57396a749e03c823959aad343803aba10f6c2bc1bcf",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0300ppxvdd9fnal5zb",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "x6kyp9c0cg7hsi8xieuwjumr",
"parentId": "cmisbzt0300poxvddszurc236",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x6kyp9c0cg7hsi8xieuwjumr",
"inchikey": "AFOSIXZFDONLBT-UHFFFAOYSA-N",
"smiles": "C=CS(=O)(=O)C=C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt0300pqxvddisddewc8",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "tnrsy3xpc1m1wrpbdf2lhcs6",
"parentId": "cmisbzt0300poxvddszurc236",
"reactionStepId": "j7dtel6oo0mjd3oi58pszqtb",
"isLeaf": false,
"molecule": {
"id": "tnrsy3xpc1m1wrpbdf2lhcs6",
"inchikey": "OGJYNZYWHJMRKL-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2"
},
"reactionStep": {
"id": "j7dtel6oo0mjd3oi58pszqtb",
"reactionHash": "26bb724eef854034fb6e8f492148e52b4d2ccea8718025e06a02ff066254147b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0300prxvddzs0cd12a",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "fg2uqolrmosd055u429f2mcb",
"parentId": "cmisbzt0300pqxvddisddewc8",
"reactionStepId": "po3qsr0j2rk3w2y6gimrt5ju",
"isLeaf": false,
"molecule": {
"id": "fg2uqolrmosd055u429f2mcb",
"inchikey": "SDUTXZZTPMZWBU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"reactionStep": {
"id": "po3qsr0j2rk3w2y6gimrt5ju",
"reactionHash": "f2fa00b6c68afaf5a36975bffc6f685f8bdfa78c62b76440e4069967b13c53f9",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0300psxvddrx16in5n",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "pcshyh3jfontkkutkig7calg",
"parentId": "cmisbzt0300prxvddzs0cd12a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pcshyh3jfontkkutkig7calg",
"inchikey": "VVDCRJGWILREQH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt0300ptxvdde4ia9cp9",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "fk8ihhs8e3p628t4npjmg1ov",
"parentId": "cmisbzt0300prxvddzs0cd12a",
"reactionStepId": "s0oeesjmwiwddk9viabno97e",
"isLeaf": false,
"molecule": {
"id": "fk8ihhs8e3p628t4npjmg1ov",
"inchikey": "YHZSRGUCGZCIIO-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
"id": "s0oeesjmwiwddk9viabno97e",
"reactionHash": "92937606b3dd696da6aa464825695f93ce770241137fcf7c0ec8020ea6380dc3",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0400puxvddl4wwroav",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "w16z3o8ib573gakyx5ej0lvk",
"parentId": "cmisbzt0300ptxvdde4ia9cp9",
"reactionStepId": "xjj5q3qbks9b3710n5d1jij2",
"isLeaf": false,
"molecule": {
"id": "w16z3o8ib573gakyx5ej0lvk",
"inchikey": "JRQZWYLFEYSGSS-UHFFFAOYSA-N",
"smiles": "CN(C)C=NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
"id": "xjj5q3qbks9b3710n5d1jij2",
"reactionHash": "55169383c4c709187c41e33420f3d8666239aa283f3a797d9d4481e2161e9a97",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0400pwxvdd1jvujuhm",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "ouf7t006grc5jgf4x0vheo9r",
"parentId": "cmisbzt0400puxvddl4wwroav",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ouf7t006grc5jgf4x0vheo9r",
"inchikey": "ZSXGLVDWWRXATF-UHFFFAOYSA-N",
"smiles": "COC(OC)N(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt0400pxxvddo7ilv8yn",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "opwfuzfeow9n4znxmq5uwoy9",
"parentId": "cmisbzt0400puxvddl4wwroav",
"reactionStepId": "ru1asuqzwef5xvwnilafmivl",
"isLeaf": false,
"molecule": {
"id": "opwfuzfeow9n4znxmq5uwoy9",
"inchikey": "BSEKIJFDFBKQKI-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
"id": "ru1asuqzwef5xvwnilafmivl",
"reactionHash": "e847a412ee7ac099b7de4ac03e08b8bc93fe2d7fb8fce632387a098acb09e4b7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0400pyxvddaw0wjfvt",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "rd652pfaou3bmnszumal2zf5",
"parentId": "cmisbzt0400pxxvddo7ilv8yn",
"reactionStepId": "i5ymir2i2t4xjpgt3kgm6b5p",
"isLeaf": false,
"molecule": {
"id": "rd652pfaou3bmnszumal2zf5",
"inchikey": "IJAFKBXAAJQNTN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
"id": "i5ymir2i2t4xjpgt3kgm6b5p",
"reactionHash": "37f88d0f17aa4dabe806329f3f7d305240e2f58b3df86877a3546319e3c491ab",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0400q0xvddilk5amoa",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "n23j9ejyc71snqvq8adeijcc",
"parentId": "cmisbzt0400pyxvddaw0wjfvt",
"reactionStepId": "ljhzmp9my3mv6bom8jak7fim",
"isLeaf": false,
"molecule": {
"id": "n23j9ejyc71snqvq8adeijcc",
"inchikey": "DZINHAVUWFWUHQ-UHFFFAOYSA-N",
"smiles": "C#CCCOc1ccc(Br)cc1NN=C(Cl)C(=O)OCC"
},
"reactionStep": {
"id": "ljhzmp9my3mv6bom8jak7fim",
"reactionHash": "a4ba79f74a4e0e5ab7b02d2f72ad00c247b001f76a7dece43091360fc129f004",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0400q1xvddsc3bn36h",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "ypu3l38v55teeb0d3vuygvxm",
"parentId": "cmisbzt0400q0xvddilk5amoa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ypu3l38v55teeb0d3vuygvxm",
"inchikey": "LKCPJWGMAIRBJV-UHFFFAOYSA-N",
"smiles": "C#CCCOc1ccc(Br)cc1N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt0500q2xvddsvemzguh",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "x4az15810rdumrr9oldipvd2",
"parentId": "cmisbzt0400q0xvddilk5amoa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x4az15810rdumrr9oldipvd2",
"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt0500q3xvddevyyycxe",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "s969cstcq0vrqvl35fkdnroy",
"parentId": "cmisbzt0400q0xvddilk5amoa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s969cstcq0vrqvl35fkdnroy",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M",
"smiles": "O=N[O-]"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt0400pzxvdd4vtao891",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt0400pxxvddo7ilv8yn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt0400pvxvddp1jzdtpn",
"routeId": "cmisbzt0300pnxvdd4s1qupf0",
"moleculeId": "pc7ce5jpv2afmuafgfg0wtxv",
"parentId": "cmisbzt0300ptxvdde4ia9cp9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pc7ce5jpv2afmuafgfg0wtxv",
"inchikey": "OPMFFAOEPFATTG-UHFFFAOYSA-N",
"smiles": "NNCC(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}