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ultimate-api

Mcule ULTIMATE API

API base url: https://ultimateapp.mcule.com/api/v1/

Do not call this base URL directly, it will result in a 404 Not Found response for now. You can find in the examples below the full URLs you have to use.

Examples are demonstrated with HTTPie.

Only the most important request/response headers are shown in the examples below.

Response status codes

  • 200 OK - Success response
  • 400 Bad Request - A validation error typically
  • 401 Unauthorized
  • 403 Forbidden - Permission denied
  • 404 Not Found
  • 429 Too Many Requests - Request was throttled
  • 500 Internal Server Error - Something went wrong

Rate limits

For anonymous (not authenticated) users:

  • 10 searches / minute
  • 100 searches / day

For authenticated users (access token required, see below):

  • 100 searches / minute
  • 1000 searches / day

Authentication

Authentication is currently a token based authentication. If you would like to get an access token, please drop us an email at support@mcule.com including a brief summary on why and how you would like to use the API. We'll review your request, and if accepted, we'll provide you with an access token which you can use to call the API as an authenticated user and enjoy the less strict limits.

Once you have a valid token you have to send it in the Authorization header:

Authorization: Token <your_token>

Example:

Authorization: Token 905050288b9e786a4d60gc2fe2e5007000b7f17c

Search API

Query types

The supported query types are currently: SMILES, InChIKey, Molfile or SDF string (V2000), IUPAC name, CAS number, Std InChI, ZINC ID, CHEMBL ID.

We recommend to send your queries in SMILES format. Example SMILES query:

C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(=C)CN1CCOCC1

InChIKey support is limited to the case where the query compound is part of the Ultimate database. Example InChIKey query:

IHHITLNORGKBTP-UHFFFAOYSA-N

Example Molfile string query:

\n  -INDIGO-04112011472D\n\n 30 33  0  0  0  0  0  0  0  0999 V2000\n  -11.0851    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -11.0851    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -12.4708    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -12.4708    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  -11.0851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -9.6995    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -9.6995    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -8.3138    3.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.9282    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.9282    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.5426    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.1569    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7713    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7713    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3856   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3856   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  2  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  2  0  0  0  0\n  6  7  1  0  0  0  0\n  7  2  2  0  0  0  0\n  7  8  1  0  0  0  0\n  8  9  1  0  0  0  0\n  9 10  2  0  0  0  0\n  9 11  1  0  0  0  0\n 11 12  1  0  0  0  0\n 12 13  1  0  0  0  0\n 13 14  1  0  0  0  0\n 14 15  1  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  1  0  0  0  0\n 17 12  1  0  0  0  0\n 15 18  1  0  0  0  0\n 18 19  1  0  0  0  0\n 19 20  1  0  0  0  0\n 20 21  2  0  0  0  0\n 21 22  1  0  0  0  0\n 22 23  2  0  0  0  0\n 23 24  1  0  0  0  0\n 24 19  2  0  0  0  0\n 18 25  1  0  0  0  0\n 25 26  1  0  0  0  0\n 26 27  2  0  0  0  0\n 27 28  1  0  0  0  0\n 28 29  2  0  0  0  0\n 29 30  1  0  0  0  0\n 30 25  2  0  0  0  0\nM  END\n

IUPAC name resolution don't always work. Example IUPAC name query:

1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Resolving CAS numbers happens via an external service and don't always work or might be unstable. Example CAS number query:

64-17-5

Example Std InChI query:

InChI=1S/C24H32N4O5/c1-18(15-26-11-13-32-14-12-26)22(29)28-21(17-25(2)24(28)31)23(30)33-20-9-6-10-27(16-20)19-7-4-3-5-8-19/h3-5,7-8,20-21H,1,6,9-17H2,2H3

Resolving ZINC IDs happens via http://zinc.docking.org and might be unstable. Example ZINC ID query:

ZINC3589203

Resolving CHEMBL IDs happens via https://www.ebi.ac.uk/chembl/ and might be unstable. Example CHEMBL ID query:

CHEMBL2165209

Exact searches allow you to specify multiple queries. Check the supported query types.

The maximum number of allowed queries is 10000 in a single API call. If you have more queries you have to slice them into multiple chunks and send them as separate API calls. Be aware of the rate limits in this case.

Example API request:
echo '{"query": {"type": "exact", "queries": ["C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(=C)CN1CCOCC1", "O(C1=CN(N=C1)C)CC1C=CC2C=CC=CC=2C=1", "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C1CC2=CC=CC(OC)=C2SC1"]}}' | http https://ultimateapp.mcule.com/api/v1/searches/ --print HBhb

You have to use the value exact in the type parameter.

Request:
POST /api/v1/searches/ HTTP/1.1
Content-Type: application/json

{
    "query": {
        "type": "exact",
        "queries": [
            "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(=C)CN1CCOCC1",
            "O(C1=CN(N=C1)C)CC1C=CC2C=CC=CC=2C=1",
            "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C1CC2=CC=CC(OC)=C2SC1"
        ]
    }
}
Response:
HTTP/1.1 200 OK
Content-Type: application/json

{
    "results": [
        {
            "compound": {
                "smiles": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(=C)CN1CCOCC1",
                "inchi_key": "IHHITLNORGKBTP-UHFFFAOYSA-N",
                "archived_at": null
            },
            "query": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(=C)CN1CCOCC1",
            "idx": 1
        },
        {
            "compound": {
                "smiles": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C1CC2=CC=CC(OC)=C2SC1",
                "inchi_key": "CTQJGCXDDNMNMJ-UHFFFAOYSA-N",
                "archived_at": null
            },
            "query": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C1CC2=CC=CC(OC)=C2SC1",
            "idx": 3
        }
    ],
    "count": 2
}

The idx value in the response corresponds to the index of the query in the queries list. As you can see from the above response, the first and the third query resulted in a hit, while the second query did not give any hits.

Similarity and substructure searches allow you to specify only one query at a time for now. Check the supported query types.

If you have more queries you have to send them separately. Be aware of the rate limits in this case. Also note that similarity and substructure searches can take more time and the response time can depend on many things.

Example API request:
echo '{"query": {"type": "sim", "query": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(=C)CN1CCOCC1", "limit": 5}}' | http https://ultimateapp.mcule.com/api/v1/searches/ --print HBhb

You have to use the value sim in the type parameter.

You can limit the number of hits with the limit parameter. In this example we fetched the 5 most similar hits. The maximum allowed number of limit is 1000.

Request:
POST /api/v1/searches/ HTTP/1.1
Content-Type: application/json

{
    "query": {
        "type": "sim",
        "query": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(=C)CN1CCOCC1",
        "limit": 5
    }
}
Response:
HTTP/1.1 200 OK
Content-Type: application/json

{
    "results": [
        {
            "compound": {
                "smiles": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(=C)CN1CCOCC1",
                "inchi_key": "IHHITLNORGKBTP-UHFFFAOYSA-N",
                "archived_at": null
            },
            "tan": 1.0
        },
        {
            "compound": {
                "smiles": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)CCN1CCOCC1",
                "inchi_key": "HADABMIDSQYLHL-UHFFFAOYSA-N",
                "archived_at": null
            },
            "tan": 0.9384858044164038
        },
        {
            "compound": {
                "smiles": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)CCN1CCN(C)CC1",
                "inchi_key": "SLXHLSHIUZZOAD-UHFFFAOYSA-N",
                "archived_at": null
            },
            "tan": 0.9024767801857585
        },
        {
            "compound": {
                "smiles": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(C)=CC",
                "inchi_key": "CLFNXMQIKUMINQ-UHFFFAOYSA-N",
                "archived_at": null
            },
            "tan": 0.8996913580246914
        },
        {
            "compound": {
                "smiles": "C(N1C(C(OC2CCCN(C3=CC=CC=C3)C2)=O)CN(C)C1=O)(=O)C(C)CN1CCOCC1",
                "inchi_key": "YQTFCLLDUKSEQA-UHFFFAOYSA-N",
                "archived_at": null
            },
            "tan": 0.8974358974358975
        }
    ],
    "count": 5
}

In case of similarity searches the tan value contains the similarity value.

Similarity and substructure searches allow you to specify only one query at a time for now. Check the supported query types.

If you have more queries you have to send them separately. Be aware of the rate limits in this case. Also note that similarity and substructure searches can take more time and the response time can depend on many things.

Example API request:
echo '{"query": {"type": "sss", "query": "C1=CC2=C(C=C1)C=NC=C2", "limit": 5}}' | http https://ultimateapp.mcule.com/api/v1/searches/ --print HBhb

You have to use the value sss in the type parameter.

You can limit the number of hits with the limit parameter. In this example we fetched maximum 5 hits. The maximum allowed number of limit is 1000.

Request:
POST /api/v1/searches/ HTTP/1.1
Content-Type: application/json

{
    "query": {
        "type": "sss",
        "query": "C1=CC2=C(C=C1)C=NC=C2",
        "limit": 5
    }
}
Response:
HTTP/1.1 200 OK
Content-Type: application/json
Content-Length: 756

{
    "results": [
        {
            "compound": {
                "smiles": "N1(CC2C3=C(C=CC=C3)C3C(=CC=CC=3)N=2)CCCN(C(=O)C2=CC=CC(F)=C2)CC1",
                "inchi_key": "YTIUNGFRKPDPPS-UHFFFAOYSA-N",
                "archived_at": null
            }
        },
        {
            "compound": {
                "smiles": "N1(CC2C3=C(C=CC=C3)C3C(=CC=CC=3)N=2)C(C)C2=C(C=CC=C2)OCC1",
                "inchi_key": "SSEIGWFVYLDHEH-UHFFFAOYSA-N",
                "archived_at": null
            }
        },
        {
            "compound": {
                "smiles": "C(N1CCN(C2=C(C)C=CC(Cl)=C2)CC1)(=O)C1C2C(=CC=CC=2)C=CN=1",
                "inchi_key": "BFPRURCGOWXZHV-UHFFFAOYSA-N",
                "archived_at": null
            }
        },
        {
            "compound": {
                "smiles": "N1(CC2C3=C(C=CC=C3)C3C(=CC=CC=3)N=2)CCN(CC2=CC=C3C(OCO3)=C2)CC1",
                "inchi_key": "IBHAWHNMRZUDAW-UHFFFAOYSA-N",
                "archived_at": null
            }
        },
        {
            "compound": {
                "smiles": "C1(C2N=C(C3C4C(=CC=CC=4)C=CN=3)ON=2)C=C(OC)C=C(OC)C=1",
                "inchi_key": "ZMXORVYVGMNALO-UHFFFAOYSA-N",
                "archived_at": null
            }
        }
    ],
    "count": 5
}

Pricing API

You can use the following fields in the API call:

  • compounds: you can specify this field in multiple ways:
    • list of InChIKeys (which you get from search results for example). For example:
      {"compounds": ["VKCCTPSYCYARFI-UHFFFAOYSA-N", "DVPXLZBGJCHMEO-UHFFFAOYSA-N"]}
    • list of InChIKey, amount pairs. This is useful if you want to get pricing data for different amounts. For example:
      {"compounds": [{"inchi_key": "VKCCTPSYCYARFI-UHFFFAOYSA-N", "amount": 1}, {"inchi_key": "DVPXLZBGJCHMEO-UHFFFAOYSA-N", "amount": 5}]}
  • amount: the amount value in mg. Default: 1, Min: 1, Max: 100. The amount can be specified for some, or all items in the compounds list. If the amount is not specified for an item in the compounds list, the “global” amount value is used for that item.
  • currency: Valid values are “USD”, “EUR”, “GBP”. The default is “USD”.
  • individual: If true you will get individual prices for the compounds. If false you will get “collective” prices for the compounds which means you will get prices in the context when you intend to “order” the compounds together. These “collective” prices take into account possible price jumps or other factors that might result in lower prices. The default value is false.
Example API request:
echo '{"compounds": ["VKCCTPSYCYARFI-UHFFFAOYSA-N", "DVPXLZBGJCHMEO-UHFFFAOYSA-N", "XKJIOIJSLLCDOZ-UHFFFAOYSA-N", "XVWBPPRZAKJXSY-UHFFFAOYSA-N", "ZNOWNQHKOHUYLP-UHFFFAOYSA-N", "IEJBADVRNXRNLB-UHFFFAOYSA-N", "LZRUMHHZJMDZLR-UHFFFAOYSA-N", "PTKVKZOBUQFOJX-UHFFFAOYSA-N", "LFHNTOJEMXUDKP-UHFFFAOYSA-N", "SICGQCSMIMRHLF-UHFFFAOYSA-N", "YGLRUSPDEQEHKM-UHFFFAOYSA-N"], "amount": 1, "currency":"USD", individual": true}' | http https://ultimateapp.mcule.com/api/v1/pricing/ --print HBhb
Request:
POST /api/v1/pricing/ HTTP/1.1
Content-Type: application/json

{
    "compounds": [
        "VKCCTPSYCYARFI-UHFFFAOYSA-N",
        "DVPXLZBGJCHMEO-UHFFFAOYSA-N",
        "XKJIOIJSLLCDOZ-UHFFFAOYSA-N",
        "XVWBPPRZAKJXSY-UHFFFAOYSA-N",
        "ZNOWNQHKOHUYLP-UHFFFAOYSA-N",
        "IEJBADVRNXRNLB-UHFFFAOYSA-N",
        "LZRUMHHZJMDZLR-UHFFFAOYSA-N",
        "PTKVKZOBUQFOJX-UHFFFAOYSA-N",
        "LFHNTOJEMXUDKP-UHFFFAOYSA-N",
        "SICGQCSMIMRHLF-UHFFFAOYSA-N",
        "YGLRUSPDEQEHKM-UHFFFAOYSA-N"
    ],
    "amount": 1,
    "currency": "USD",
    "individual": true
}
Response:
HTTP/1.1 200 OK
Content-Type: application/json

{
    "results": [
        {
            "compound": {
                "smiles": "O(C(=O)CCCC1C(C)=NN(C)C=1C)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "VKCCTPSYCYARFI-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1C=CC=C(C#N)C=1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "DVPXLZBGJCHMEO-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)COC1=CC=C(OC)C=C1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "XKJIOIJSLLCDOZ-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=C(NS(C2=CC=C(OC)C=C2)(=O)=O)C=CS1)CC1C(C2=CC=CC=C2)=NN2C=CN(CC(NC3C=C(OC)C(OC)=C(OC)C=3)=O)C(=O)C=12",
                "inchi_key": "XVWBPPRZAKJXSY-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1N=NN(CC2=CC=C(OC)C=C2)C=1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "ZNOWNQHKOHUYLP-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=C(NS(C2=CC=C(OC)C=C2)(=O)=O)C=CS1)CC1C(C2=CC=CC=C2)=NN2C=CN(CC(NC3C=C(C)C=CC=3OC)=O)C(=O)C=12",
                "inchi_key": "IEJBADVRNXRNLB-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)CCN1CCN(C)CC1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "LZRUMHHZJMDZLR-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=C(NS(C2=CC=C(OC)C=C2)(=O)=O)C=CS1)CC1=C2N(C=CN(C2=O)CC(NC2=CC=C3C(OCCO3)=C2)=O)N=C1C1=CC=CC=C1",
                "inchi_key": "PTKVKZOBUQFOJX-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)CN1C(=O)CCC1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "LFHNTOJEMXUDKP-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=CC=C(C)C=C1C)CC(OC)C1=C(I)C=CC=C1",
                "inchi_key": "SICGQCSMIMRHLF-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=CN(C2=NC=CC=C2)N=C1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "YGLRUSPDEQEHKM-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 176.63972004034355,
            "currency": "USD",
            "amount": 1
        }
    ]
}

Let's see the above example request with

"indvididual": false
Example API request:
echo '{"compounds": ["VKCCTPSYCYARFI-UHFFFAOYSA-N", "DVPXLZBGJCHMEO-UHFFFAOYSA-N", "XKJIOIJSLLCDOZ-UHFFFAOYSA-N", "XVWBPPRZAKJXSY-UHFFFAOYSA-N", "ZNOWNQHKOHUYLP-UHFFFAOYSA-N", "IEJBADVRNXRNLB-UHFFFAOYSA-N", "LZRUMHHZJMDZLR-UHFFFAOYSA-N", "PTKVKZOBUQFOJX-UHFFFAOYSA-N", "LFHNTOJEMXUDKP-UHFFFAOYSA-N", "SICGQCSMIMRHLF-UHFFFAOYSA-N", "YGLRUSPDEQEHKM-UHFFFAOYSA-N"], "amount":1, "individual": false}' | http https://ultimateapp.mcule.com/api/v1/pricing/ --print HBhb
Request:
POST /api/v1/pricing/ HTTP/1.1
Content-Type: application/json

{
    "compounds": [
        "VKCCTPSYCYARFI-UHFFFAOYSA-N",
        "DVPXLZBGJCHMEO-UHFFFAOYSA-N",
        "XKJIOIJSLLCDOZ-UHFFFAOYSA-N",
        "XVWBPPRZAKJXSY-UHFFFAOYSA-N",
        "ZNOWNQHKOHUYLP-UHFFFAOYSA-N",
        "IEJBADVRNXRNLB-UHFFFAOYSA-N",
        "LZRUMHHZJMDZLR-UHFFFAOYSA-N",
        "PTKVKZOBUQFOJX-UHFFFAOYSA-N",
        "LFHNTOJEMXUDKP-UHFFFAOYSA-N",
        "SICGQCSMIMRHLF-UHFFFAOYSA-N",
        "YGLRUSPDEQEHKM-UHFFFAOYSA-N"
    ],
    "amount": 1,
    "currency": "USD",
    "individual": false
}
Response:
HTTP/1.1 200 OK
Content-Type: application/json

{
    "results": [
        {
            "compound": {
                "smiles": "O(C(=O)CCCC1C(C)=NN(C)C=1C)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "VKCCTPSYCYARFI-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1C=CC=C(C#N)C=1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "DVPXLZBGJCHMEO-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)COC1=CC=C(OC)C=C1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "XKJIOIJSLLCDOZ-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=C(NS(C2=CC=C(OC)C=C2)(=O)=O)C=CS1)CC1C(C2=CC=CC=C2)=NN2C=CN(CC(NC3C=C(OC)C(OC)=C(OC)C=3)=O)C(=O)C=12",
                "inchi_key": "XVWBPPRZAKJXSY-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1N=NN(CC2=CC=C(OC)C=C2)C=1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "ZNOWNQHKOHUYLP-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=C(NS(C2=CC=C(OC)C=C2)(=O)=O)C=CS1)CC1C(C2=CC=CC=C2)=NN2C=CN(CC(NC3C=C(C)C=CC=3OC)=O)C(=O)C=12",
                "inchi_key": "IEJBADVRNXRNLB-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)CCN1CCN(C)CC1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "LZRUMHHZJMDZLR-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=C(NS(C2=CC=C(OC)C=C2)(=O)=O)C=CS1)CC1=C2N(C=CN(C2=O)CC(NC2=CC=C3C(OCCO3)=C2)=O)N=C1C1=CC=CC=C1",
                "inchi_key": "PTKVKZOBUQFOJX-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)CN1C(=O)CCC1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "LFHNTOJEMXUDKP-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=CC=C(C)C=C1C)CC(OC)C1=C(I)C=CC=C1",
                "inchi_key": "SICGQCSMIMRHLF-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        },
        {
            "compound": {
                "smiles": "O(C(=O)C1=CN(C2=NC=CC=C2)N=C1)C(CN1N=NC(C(OCC)=O)=C1)C1=CC=CC(Cl)=C1",
                "inchi_key": "YGLRUSPDEQEHKM-UHFFFAOYSA-N",
                "archived_at": null
            },
            "price": 145.55112931324305,
            "currency": "USD",
            "amount": 1
        }
    ]
}

You can notice that you get lower prices but those prices are only valid in the context where you order the compounds together.

ultimate-api.txt · Last modified: 2020/04/22 12:04 by flack