MassSpecAPI Web Service

MassSpecAPI

Click here for a complete list of operations.

GetExtendedMolCompoundInfoArray

Get array of extended record details (including MOL) by an array of CSIDs. A maximum of 250 CSIDs can be fetched per request. Security token is required.

Test

The test form is only available for methods with primitive types as parameters.

SOAP 1.1

The following is a sample SOAP 1.1 request and response. The placeholders shown need to be replaced with actual values.

POST /MassSpecAPI.asmx HTTP/1.1
Host: chemsynthesis.chemspider.com
Content-Type: text/xml; charset=utf-8
Content-Length: length
SOAPAction: "http://www.chemspider.com/GetExtendedMolCompoundInfoArray"

<?xml version="1.0" encoding="utf-8"?>
<soap:Envelope xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:soap="http://schemas.xmlsoap.org/soap/envelope/">
  <soap:Body>
    <GetExtendedMolCompoundInfoArray xmlns="http://www.chemspider.com/">
      <CSIDs>
        <int>int</int>
        <int>int</int>
      </CSIDs>
      <eMolType>e2D or e3D or eBoth</eMolType>
      <includeReferenceCounts>boolean</includeReferenceCounts>
      <includeExternalReferences>boolean</includeExternalReferences>
      <token>string</token>
    </GetExtendedMolCompoundInfoArray>
  </soap:Body>
</soap:Envelope>

HTTP/1.1 200 OK
Content-Type: text/xml; charset=utf-8
Content-Length: length

<?xml version="1.0" encoding="utf-8"?>
<soap:Envelope xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:soap="http://schemas.xmlsoap.org/soap/envelope/">
  <soap:Body>
    <GetExtendedMolCompoundInfoArrayResponse xmlns="http://www.chemspider.com/">
      <GetExtendedMolCompoundInfoArrayResult>
        <ExtendedMolCompoundInfo>
          <CSID>int</CSID>
          <MOL2d>string</MOL2d>
          <MOL3d>string</MOL3d>
          <ReferenceCount>int</ReferenceCount>
          <DataSourceCount>int</DataSourceCount>
          <PubMedCount>int</PubMedCount>
          <RSCCount>int</RSCCount>
          <MF>string</MF>
          <SMILES>string</SMILES>
          <InChI>string</InChI>
          <InChIKey>string</InChIKey>
          <AverageMass>double</AverageMass>
          <MolecularWeight>double</MolecularWeight>
          <MonoisotopicMass>double</MonoisotopicMass>
          <NominalMass>double</NominalMass>
          <ALogP>double</ALogP>
          <XLogP>double</XLogP>
          <CommonName>string</CommonName>
          <ExternalReferences>
            <ExtRef>
              <CSID>int</CSID>
              <ds_name>string</ds_name>
              <ds_url>string</ds_url>
              <ext_id>string</ext_id>
              <ext_url>string</ext_url>
            </ExtRef>
            <ExtRef>
              <CSID>int</CSID>
              <ds_name>string</ds_name>
              <ds_url>string</ds_url>
              <ext_id>string</ext_id>
              <ext_url>string</ext_url>
            </ExtRef>
          </ExternalReferences>
        </ExtendedMolCompoundInfo>
        <ExtendedMolCompoundInfo>
          <CSID>int</CSID>
          <MOL2d>string</MOL2d>
          <MOL3d>string</MOL3d>
          <ReferenceCount>int</ReferenceCount>
          <DataSourceCount>int</DataSourceCount>
          <PubMedCount>int</PubMedCount>
          <RSCCount>int</RSCCount>
          <MF>string</MF>
          <SMILES>string</SMILES>
          <InChI>string</InChI>
          <InChIKey>string</InChIKey>
          <AverageMass>double</AverageMass>
          <MolecularWeight>double</MolecularWeight>
          <MonoisotopicMass>double</MonoisotopicMass>
          <NominalMass>double</NominalMass>
          <ALogP>double</ALogP>
          <XLogP>double</XLogP>
          <CommonName>string</CommonName>
          <ExternalReferences>
            <ExtRef>
              <CSID>int</CSID>
              <ds_name>string</ds_name>
              <ds_url>string</ds_url>
              <ext_id>string</ext_id>
              <ext_url>string</ext_url>
            </ExtRef>
            <ExtRef>
              <CSID>int</CSID>
              <ds_name>string</ds_name>
              <ds_url>string</ds_url>
              <ext_id>string</ext_id>
              <ext_url>string</ext_url>
            </ExtRef>
          </ExternalReferences>
        </ExtendedMolCompoundInfo>
      </GetExtendedMolCompoundInfoArrayResult>
    </GetExtendedMolCompoundInfoArrayResponse>
  </soap:Body>
</soap:Envelope>

SOAP 1.2

The following is a sample SOAP 1.2 request and response. The placeholders shown need to be replaced with actual values.

POST /MassSpecAPI.asmx HTTP/1.1
Host: chemsynthesis.chemspider.com
Content-Type: application/soap+xml; charset=utf-8
Content-Length: length

<?xml version="1.0" encoding="utf-8"?>
<soap12:Envelope xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:soap12="http://www.w3.org/2003/05/soap-envelope">
  <soap12:Body>
    <GetExtendedMolCompoundInfoArray xmlns="http://www.chemspider.com/">
      <CSIDs>
        <int>int</int>
        <int>int</int>
      </CSIDs>
      <eMolType>e2D or e3D or eBoth</eMolType>
      <includeReferenceCounts>boolean</includeReferenceCounts>
      <includeExternalReferences>boolean</includeExternalReferences>
      <token>string</token>
    </GetExtendedMolCompoundInfoArray>
  </soap12:Body>
</soap12:Envelope>

HTTP/1.1 200 OK
Content-Type: application/soap+xml; charset=utf-8
Content-Length: length

<?xml version="1.0" encoding="utf-8"?>
<soap12:Envelope xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:soap12="http://www.w3.org/2003/05/soap-envelope">
  <soap12:Body>
    <GetExtendedMolCompoundInfoArrayResponse xmlns="http://www.chemspider.com/">
      <GetExtendedMolCompoundInfoArrayResult>
        <ExtendedMolCompoundInfo>
          <CSID>int</CSID>
          <MOL2d>string</MOL2d>
          <MOL3d>string</MOL3d>
          <ReferenceCount>int</ReferenceCount>
          <DataSourceCount>int</DataSourceCount>
          <PubMedCount>int</PubMedCount>
          <RSCCount>int</RSCCount>
          <MF>string</MF>
          <SMILES>string</SMILES>
          <InChI>string</InChI>
          <InChIKey>string</InChIKey>
          <AverageMass>double</AverageMass>
          <MolecularWeight>double</MolecularWeight>
          <MonoisotopicMass>double</MonoisotopicMass>
          <NominalMass>double</NominalMass>
          <ALogP>double</ALogP>
          <XLogP>double</XLogP>
          <CommonName>string</CommonName>
          <ExternalReferences>
            <ExtRef>
              <CSID>int</CSID>
              <ds_name>string</ds_name>
              <ds_url>string</ds_url>
              <ext_id>string</ext_id>
              <ext_url>string</ext_url>
            </ExtRef>
            <ExtRef>
              <CSID>int</CSID>
              <ds_name>string</ds_name>
              <ds_url>string</ds_url>
              <ext_id>string</ext_id>
              <ext_url>string</ext_url>
            </ExtRef>
          </ExternalReferences>
        </ExtendedMolCompoundInfo>
        <ExtendedMolCompoundInfo>
          <CSID>int</CSID>
          <MOL2d>string</MOL2d>
          <MOL3d>string</MOL3d>
          <ReferenceCount>int</ReferenceCount>
          <DataSourceCount>int</DataSourceCount>
          <PubMedCount>int</PubMedCount>
          <RSCCount>int</RSCCount>
          <MF>string</MF>
          <SMILES>string</SMILES>
          <InChI>string</InChI>
          <InChIKey>string</InChIKey>
          <AverageMass>double</AverageMass>
          <MolecularWeight>double</MolecularWeight>
          <MonoisotopicMass>double</MonoisotopicMass>
          <NominalMass>double</NominalMass>
          <ALogP>double</ALogP>
          <XLogP>double</XLogP>
          <CommonName>string</CommonName>
          <ExternalReferences>
            <ExtRef>
              <CSID>int</CSID>
              <ds_name>string</ds_name>
              <ds_url>string</ds_url>
              <ext_id>string</ext_id>
              <ext_url>string</ext_url>
            </ExtRef>
            <ExtRef>
              <CSID>int</CSID>
              <ds_name>string</ds_name>
              <ds_url>string</ds_url>
              <ext_id>string</ext_id>
              <ext_url>string</ext_url>
            </ExtRef>
          </ExternalReferences>
        </ExtendedMolCompoundInfo>
      </GetExtendedMolCompoundInfoArrayResult>
    </GetExtendedMolCompoundInfoArrayResponse>
  </soap12:Body>
</soap12:Envelope>

HTTP GET

The following is a sample HTTP GET request and response. The placeholders shown need to be replaced with actual values.

GET /MassSpecAPI.asmx/GetExtendedMolCompoundInfoArray?CSIDs=string&CSIDs=string&eMolType=string&includeReferenceCounts=string&includeExternalReferences=string&token=string HTTP/1.1
Host: chemsynthesis.chemspider.com

HTTP/1.1 200 OK
Content-Type: text/xml; charset=utf-8
Content-Length: length

<?xml version="1.0" encoding="utf-8"?>
<ArrayOfExtendedMolCompoundInfo xmlns="http://www.chemspider.com/">
  <ExtendedMolCompoundInfo>
    <CSID>int</CSID>
    <MOL2d>string</MOL2d>
    <MOL3d>string</MOL3d>
    <ReferenceCount>int</ReferenceCount>
    <DataSourceCount>int</DataSourceCount>
    <PubMedCount>int</PubMedCount>
    <RSCCount>int</RSCCount>
    <MF>string</MF>
    <SMILES>string</SMILES>
    <InChI>string</InChI>
    <InChIKey>string</InChIKey>
    <AverageMass>double</AverageMass>
    <MolecularWeight>double</MolecularWeight>
    <MonoisotopicMass>double</MonoisotopicMass>
    <NominalMass>double</NominalMass>
    <ALogP>double</ALogP>
    <XLogP>double</XLogP>
    <CommonName>string</CommonName>
    <ExternalReferences>
      <ExtRef>
        <CSID>int</CSID>
        <ds_name>string</ds_name>
        <ds_url>string</ds_url>
        <ext_id>string</ext_id>
        <ext_url>string</ext_url>
      </ExtRef>
      <ExtRef>
        <CSID>int</CSID>
        <ds_name>string</ds_name>
        <ds_url>string</ds_url>
        <ext_id>string</ext_id>
        <ext_url>string</ext_url>
      </ExtRef>
    </ExternalReferences>
  </ExtendedMolCompoundInfo>
  <ExtendedMolCompoundInfo>
    <CSID>int</CSID>
    <MOL2d>string</MOL2d>
    <MOL3d>string</MOL3d>
    <ReferenceCount>int</ReferenceCount>
    <DataSourceCount>int</DataSourceCount>
    <PubMedCount>int</PubMedCount>
    <RSCCount>int</RSCCount>
    <MF>string</MF>
    <SMILES>string</SMILES>
    <InChI>string</InChI>
    <InChIKey>string</InChIKey>
    <AverageMass>double</AverageMass>
    <MolecularWeight>double</MolecularWeight>
    <MonoisotopicMass>double</MonoisotopicMass>
    <NominalMass>double</NominalMass>
    <ALogP>double</ALogP>
    <XLogP>double</XLogP>
    <CommonName>string</CommonName>
    <ExternalReferences>
      <ExtRef>
        <CSID>int</CSID>
        <ds_name>string</ds_name>
        <ds_url>string</ds_url>
        <ext_id>string</ext_id>
        <ext_url>string</ext_url>
      </ExtRef>
      <ExtRef>
        <CSID>int</CSID>
        <ds_name>string</ds_name>
        <ds_url>string</ds_url>
        <ext_id>string</ext_id>
        <ext_url>string</ext_url>
      </ExtRef>
    </ExternalReferences>
  </ExtendedMolCompoundInfo>
</ArrayOfExtendedMolCompoundInfo>

HTTP POST

The following is a sample HTTP POST request and response. The placeholders shown need to be replaced with actual values.

POST /MassSpecAPI.asmx/GetExtendedMolCompoundInfoArray HTTP/1.1
Host: chemsynthesis.chemspider.com
Content-Type: application/x-www-form-urlencoded
Content-Length: length

CSIDs=string&CSIDs=string&eMolType=string&includeReferenceCounts=string&includeExternalReferences=string&token=string

HTTP/1.1 200 OK
Content-Type: text/xml; charset=utf-8
Content-Length: length

<?xml version="1.0" encoding="utf-8"?>
<ArrayOfExtendedMolCompoundInfo xmlns="http://www.chemspider.com/">
  <ExtendedMolCompoundInfo>
    <CSID>int</CSID>
    <MOL2d>string</MOL2d>
    <MOL3d>string</MOL3d>
    <ReferenceCount>int</ReferenceCount>
    <DataSourceCount>int</DataSourceCount>
    <PubMedCount>int</PubMedCount>
    <RSCCount>int</RSCCount>
    <MF>string</MF>
    <SMILES>string</SMILES>
    <InChI>string</InChI>
    <InChIKey>string</InChIKey>
    <AverageMass>double</AverageMass>
    <MolecularWeight>double</MolecularWeight>
    <MonoisotopicMass>double</MonoisotopicMass>
    <NominalMass>double</NominalMass>
    <ALogP>double</ALogP>
    <XLogP>double</XLogP>
    <CommonName>string</CommonName>
    <ExternalReferences>
      <ExtRef>
        <CSID>int</CSID>
        <ds_name>string</ds_name>
        <ds_url>string</ds_url>
        <ext_id>string</ext_id>
        <ext_url>string</ext_url>
      </ExtRef>
      <ExtRef>
        <CSID>int</CSID>
        <ds_name>string</ds_name>
        <ds_url>string</ds_url>
        <ext_id>string</ext_id>
        <ext_url>string</ext_url>
      </ExtRef>
    </ExternalReferences>
  </ExtendedMolCompoundInfo>
  <ExtendedMolCompoundInfo>
    <CSID>int</CSID>
    <MOL2d>string</MOL2d>
    <MOL3d>string</MOL3d>
    <ReferenceCount>int</ReferenceCount>
    <DataSourceCount>int</DataSourceCount>
    <PubMedCount>int</PubMedCount>
    <RSCCount>int</RSCCount>
    <MF>string</MF>
    <SMILES>string</SMILES>
    <InChI>string</InChI>
    <InChIKey>string</InChIKey>
    <AverageMass>double</AverageMass>
    <MolecularWeight>double</MolecularWeight>
    <MonoisotopicMass>double</MonoisotopicMass>
    <NominalMass>double</NominalMass>
    <ALogP>double</ALogP>
    <XLogP>double</XLogP>
    <CommonName>string</CommonName>
    <ExternalReferences>
      <ExtRef>
        <CSID>int</CSID>
        <ds_name>string</ds_name>
        <ds_url>string</ds_url>
        <ext_id>string</ext_id>
        <ext_url>string</ext_url>
      </ExtRef>
      <ExtRef>
        <CSID>int</CSID>
        <ds_name>string</ds_name>
        <ds_url>string</ds_url>
        <ext_id>string</ext_id>
        <ext_url>string</ext_url>
      </ExtRef>
    </ExternalReferences>
  </ExtendedMolCompoundInfo>
</ArrayOfExtendedMolCompoundInfo>