Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
InChiKey
WJMQMENVGJXIFR-RGULYWFUSA-N
Route Content Hash
a9ba32d9206b3fa4b32d28ed4cb4e50d1050ea3283b92a1ef6e4c389b95c7d1c
Route Signature
fcd6a17c92e5fcfc17f9c703d1ff20d79148a82f17325e5ee67d06670f07e277
Synthesis route with 10 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt6g01g4xvddjajbloe3",
"signature": "fcd6a17c92e5fcfc17f9c703d1ff20d79148a82f17325e5ee67d06670f07e277",
"contentHash": "a9ba32d9206b3fa4b32d28ed4cb4e50d1050ea3283b92a1ef6e4c389b95c7d1c",
"length": 10,
"isConvergent": true
},
"target": {
"id": "cmisbzt6g01g3xvddrvxc2gkv",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-124/190",
"moleculeId": "u9npb3p3a9hwkhek5ricsw2x",
"routeLength": 10,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "u9npb3p3a9hwkhek5ricsw2x",
"inchikey": "WJMQMENVGJXIFR-RGULYWFUSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6g01g5xvddul06jb0a",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "u9npb3p3a9hwkhek5ricsw2x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "u9npb3p3a9hwkhek5ricsw2x",
"inchikey": "WJMQMENVGJXIFR-RGULYWFUSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1"
},
"children": [
{
"id": "cmisbzt6g01g6xvddf71igzd2",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "fhilw7auys9hnmck1qa7f721",
"parentId": "cmisbzt6g01g5xvddul06jb0a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "fhilw7auys9hnmck1qa7f721",
"inchikey": "YKMMTGRBWWISEG-NOCHOARKSA-N",
"smiles": "COCCCc1cc(O)cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1"
},
"children": [
{
"id": "cmisbzt6h01g8xvddj8cpgaly",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "ertrftu7r3wyxilqk5t5uxig",
"parentId": "cmisbzt6g01g6xvddf71igzd2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ertrftu7r3wyxilqk5t5uxig",
"inchikey": "DSLSZIAAVAEXPF-RGULYWFUSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisbzt6h01gbxvdduiuisogg",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "ahv60ns51tce4g9x49uv8kzm",
"parentId": "cmisbzt6h01g8xvddj8cpgaly",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ahv60ns51tce4g9x49uv8kzm",
"inchikey": "ABEJXIORFKFSFW-UHFFFAOYSA-N",
"smiles": "COCCCc1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisbzt6h01gdxvdduxb9fka4",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "szzrua2m6ry1n3nn59fra5xn",
"parentId": "cmisbzt6h01gbxvdduiuisogg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "szzrua2m6ry1n3nn59fra5xn",
"inchikey": "LBOKSPQEKOIZOW-BQYQJAHWSA-N",
"smiles": "COC/C=C/c1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisbzt6i01gfxvddq2n6prvq",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "bd7tnibzmz2liugbtjoflodh",
"parentId": "cmisbzt6h01gdxvdduxb9fka4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bd7tnibzmz2liugbtjoflodh",
"inchikey": "WZPLVNJXNFSLJG-BQYQJAHWSA-N",
"smiles": "COC/C=C/c1cc(C=O)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisbzt6i01gixvddl2nguznz",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt6i01gfxvddq2n6prvq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzt6i01gjxvddelpmiza5",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "kcowuqx4qqekpkor23g3t6iy",
"parentId": "cmisbzt6i01gfxvddq2n6prvq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kcowuqx4qqekpkor23g3t6iy",
"inchikey": "UBMFGSPAKDXXHX-NSCUHMNNSA-N",
"smiles": "COC/C=C/c1cc(O)cc(C=O)c1"
},
"children": [
{
"id": "cmisbzt6i01gmxvddpegi4nuj",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "k8gc02k597e4es7tn5lso8ry",
"parentId": "cmisbzt6i01gjxvddelpmiza5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k8gc02k597e4es7tn5lso8ry",
"inchikey": "FBAOFKFCKHJXRU-VOTSOKGWSA-N",
"smiles": "COC/C=C/B1OC(C)(C)C(C)(C)O1"
},
"children": []
},
{
"id": "cmisbzt6i01gnxvddig7l5b7x",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "ew9rdycv30iwrnmbnwbifqrn",
"parentId": "cmisbzt6i01gjxvddelpmiza5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ew9rdycv30iwrnmbnwbifqrn",
"inchikey": "XVFGERBEZKEGSS-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)cc(Br)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt6i01ggxvdd6wunfchn",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisbzt6h01gdxvdduxb9fka4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt6h01gcxvdd0miqa4tr",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "ss108c4ejpfsmlk0cduqnlm0",
"parentId": "cmisbzt6h01g8xvddj8cpgaly",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ss108c4ejpfsmlk0cduqnlm0",
"inchikey": "GONLYRMGJFKCOI-UXHICEINSA-N",
"smiles": "Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)cc2)c(Cl)c1"
},
"children": [
{
"id": "cmisbzt6h01gexvddj5o11xfh",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "tpll2zy7e176mswctsdr6cq6",
"parentId": "cmisbzt6h01gcxvdd0miqa4tr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tpll2zy7e176mswctsdr6cq6",
"inchikey": "CITVZDKVSLEOAE-RTWAWAEBSA-N",
"smiles": "COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"children": [
{
"id": "cmisbzt6i01ghxvddxldxv8f7",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "b12gam0crvdzg5li53bjp1gh",
"parentId": "cmisbzt6h01gexvddj5o11xfh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "b12gam0crvdzg5li53bjp1gh",
"inchikey": "CITVZDKVSLEOAE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"children": [
{
"id": "cmisbzt6i01gkxvddcsfrbsim",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "amuou27nc8vj4f12coj0b4p0",
"parentId": "cmisbzt6i01ghxvddxldxv8f7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "amuou27nc8vj4f12coj0b4p0",
"inchikey": "APYFOIIJKIAIFF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO)cc1"
},
"children": [
{
"id": "cmisbzt6j01goxvddfkwfks73",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "cfji76vtr23gwuky1fa99ofo",
"parentId": "cmisbzt6i01gkxvddcsfrbsim",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cfji76vtr23gwuky1fa99ofo",
"inchikey": "VBAXKRRTCMIGER-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1"
},
"children": [
{
"id": "cmisbzt6j01gpxvdda7u90f4c",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "m2lczyve75dewqqtvp0a2d7m",
"parentId": "cmisbzt6j01goxvddfkwfks73",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "m2lczyve75dewqqtvp0a2d7m",
"inchikey": "KGUAKEPKGLCDCP-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=C(c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1"
},
"children": [
{
"id": "cmisbzt6j01gqxvddn8y9fjp4",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "hpi838ryidj2h317gcovrnn3",
"parentId": "cmisbzt6j01gpxvdda7u90f4c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "hpi838ryidj2h317gcovrnn3",
"inchikey": "XQQJFOBOGNCTRJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1ccc(Br)cc1"
},
"children": [
{
"id": "cmisbzt6j01gsxvddi0kf3v7c",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt6j01gqxvddn8y9fjp4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzt6j01gtxvddl65kkslp",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "hqvi6fpjgqaatpmx6yrx9r0c",
"parentId": "cmisbzt6j01gqxvddn8y9fjp4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hqvi6fpjgqaatpmx6yrx9r0c",
"inchikey": "QYIOGYCRGNHDNK-UHFFFAOYSA-N",
"smiles": "OCCOc1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzt6j01grxvdd4oh9dq38",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "umf30mwrhwj9qee0v31euay5",
"parentId": "cmisbzt6j01gpxvdda7u90f4c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "umf30mwrhwj9qee0v31euay5",
"inchikey": "LQMZSVRCDYSUIJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt6i01glxvddh8tt8stn",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "h5jixo8vj2jkftenvm7fig90",
"parentId": "cmisbzt6i01ghxvddxldxv8f7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h5jixo8vj2jkftenvm7fig90",
"inchikey": "YXEOEPYIBGTLML-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)c(O)c(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzt6h01g7xvddi50fgobp",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "ryr5uvz0k3b20y7twc0tq5tg",
"parentId": "cmisbzt6g01g5xvddul06jb0a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ryr5uvz0k3b20y7twc0tq5tg",
"inchikey": "LERZZSUXLRUMNM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1(CC#N)CC1"
},
"children": [
{
"id": "cmisbzt6h01g9xvdddczcxnzu",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzt6h01g7xvddi50fgobp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisbzt6h01gaxvddu60abe6m",
"routeId": "cmisbzt6g01g4xvddjajbloe3",
"moleculeId": "adcf2jbmwq0jk2g1e7u3nphi",
"parentId": "cmisbzt6h01g7xvddi50fgobp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "adcf2jbmwq0jk2g1e7u3nphi",
"inchikey": "WYOMLUMUVAPMKE-UHFFFAOYSA-N",
"smiles": "N#CCC1(CO)CC1"
},
"children": []
}
]
}
]
}
}