merge from master, and before version change

.github/workflows/codeql.yml

@@ -0,0 +1,93 @@
+# For most projects, this workflow file will not need changing; you simply need
+# to commit it to your repository.
+#
+# You may wish to alter this file to override the set of languages analyzed,
+# or to provide custom queries or build logic.
+#
+# ******** NOTE ********
+# We have attempted to detect the languages in your repository. Please check
+# the `language` matrix defined below to confirm you have the correct set of
+# supported CodeQL languages.
+#
+name: "CodeQL"
+
+on:
+  push:
+    branches: [ "master" ]
+  pull_request:
+    branches: [ "master" ]
+  schedule:
+    - cron: '38 1 * * 2'
+
+jobs:
+  analyze:
+    name: Analyze (${{ matrix.language }})
+    # Runner size impacts CodeQL analysis time. To learn more, please see:
+    #   - https://gh.io/recommended-hardware-resources-for-running-codeql
+    #   - https://gh.io/supported-runners-and-hardware-resources
+    #   - https://gh.io/using-larger-runners (GitHub.com only)
+    # Consider using larger runners or machines with greater resources for possible analysis time improvements.
+    runs-on: ${{ (matrix.language == 'swift' && 'macos-latest') || 'ubuntu-latest' }}
+    timeout-minutes: ${{ (matrix.language == 'swift' && 120) || 360 }}
+    permissions:
+      # required for all workflows
+      security-events: write
+
+      # required to fetch internal or private CodeQL packs
+      packages: read
+
+      # only required for workflows in private repositories
+      actions: read
+      contents: read
+
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+        - language: java-kotlin
+          build-mode: none # This mode only analyzes Java. Set this to 'autobuild' or 'manual' to analyze Kotlin too.
+        # CodeQL supports the following values keywords for 'language': 'c-cpp', 'csharp', 'go', 'java-kotlin', 'javascript-typescript', 'python', 'ruby', 'swift'
+        # Use `c-cpp` to analyze code written in C, C++ or both
+        # Use 'java-kotlin' to analyze code written in Java, Kotlin or both
+        # Use 'javascript-typescript' to analyze code written in JavaScript, TypeScript or both
+        # To learn more about changing the languages that are analyzed or customizing the build mode for your analysis,
+        # see https://docs.github.com/en/code-security/code-scanning/creating-an-advanced-setup-for-code-scanning/customizing-your-advanced-setup-for-code-scanning.
+        # If you are analyzing a compiled language, you can modify the 'build-mode' for that language to customize how
+        # your codebase is analyzed, see https://docs.github.com/en/code-security/code-scanning/creating-an-advanced-setup-for-code-scanning/codeql-code-scanning-for-compiled-languages
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+
+    # Initializes the CodeQL tools for scanning.
+    - name: Initialize CodeQL
+      uses: github/codeql-action/init@v3
+      with:
+        languages: ${{ matrix.language }}
+        build-mode: ${{ matrix.build-mode }}
+        # If you wish to specify custom queries, you can do so here or in a config file.
+        # By default, queries listed here will override any specified in a config file.
+        # Prefix the list here with "+" to use these queries and those in the config file.
+
+        # For more details on CodeQL's query packs, refer to: https://docs.github.com/en/code-security/code-scanning/automatically-scanning-your-code-for-vulnerabilities-and-errors/configuring-code-scanning#using-queries-in-ql-packs
+        # queries: security-extended,security-and-quality
+
+    # If the analyze step fails for one of the languages you are analyzing with
+    # "We were unable to automatically build your code", modify the matrix above
+    # to set the build mode to "manual" for that language. Then modify this step
+    # to build your code.
+    # ℹ️ Command-line programs to run using the OS shell.
+    # 📚 See https://docs.github.com/en/actions/using-workflows/workflow-syntax-for-github-actions#jobsjob_idstepsrun
+    - if: matrix.build-mode == 'manual'
+      shell: bash
+      run: |
+        echo 'If you are using a "manual" build mode for one or more of the' \
+          'languages you are analyzing, replace this with the commands to build' \
+          'your code, for example:'
+        echo '  make bootstrap'
+        echo '  make release'
+        exit 1
+
+    - name: Perform CodeQL Analysis
+      uses: github/codeql-action/analyze@v3
+      with:
+        category: "/language:${{matrix.language}}"

gsrs-fda-substance-extension/pom.xml

@@ -5,7 +5,7 @@
     <parent>
         <artifactId>gsrs-module-substances</artifactId>
         <groupId>gov.nih.ncats</groupId>
-        <version>3.1.1-SNAPSHOT</version>
+        <version>3.1.1.1</version>
     </parent>
     <modelVersion>4.0.0</modelVersion>
 
@@ -110,7 +110,7 @@
         <dependency>
             <groupId>gov.nih.ncats</groupId>
             <artifactId>applications-api</artifactId>
-            <version>3.1-SNAPSHOT</version>
+            <version>3.1.1-SNAPSHOT</version>
             <exclusions>
                 <exclusion>
                     <groupId>org.apache.logging.log4j</groupId>
@@ -193,7 +193,7 @@
             </exclusions>
         </dependency>
     </dependencies>
-    <!-- Uncomment this for maven public release deployment
+    <!-- Uncomment this for maven public release deployment start
     <build>
         <plugins>
             <plugin>
@@ -216,6 +216,7 @@
                     <additionalparam>-Xdoclint:none</additionalparam>
                     <additionalOptions>-Xdoclint:none</additionalOptions>
                     <additionalJOption>-Xdoclint:none</additionalJOption>
+                    <release>11</release>
                 </configuration>
                 <executions>
                     <execution>
@@ -228,4 +229,5 @@
             </plugin>
         </plugins>
     </build> -->
+    <!-- Uncomment this for maven public release deployment end -->
 </project>

gsrs-fda-substance-extension/src/main/java/fda/gsrs/substance/validators/BdNumModificationValidator.java

@@ -61,10 +61,10 @@ public void validate(Substance s, Substance objold, ValidatorCallback callback)
                 if(!allCurrentBdNums.contains(bd)){
                     if(! ("SUPERSEDED".equalsIgnoreCase(bdnumType) || "SUPERCEDED".equalsIgnoreCase(bdnumType))){
                         //1. If the BDNUM literal that existed in the old record (e.g. XXXXXX) no longer exists in the current record, throw an error unless that BDNUM was marked as type "superseded".
-                        callback.addMessage(GinasProcessingMessage.ERROR_MESSAGE(bdnumType + " BDNUM " + bd + " has been removed, but only SUPERSEDED BDNUM codes may be removed"));
+                        callback.addMessage(GinasProcessingMessage.ERROR_MESSAGE("%s BDNUM %s has been removed, but only SUPERSEDED BDNUM codes may be removed", bdnumType, bd));
 
                     }else {
-                        callback.addMessage(GinasProcessingMessage.WARNING_MESSAGE(bdnumType + " BDNUM " + bd + " has been removed"));
+                        callback.addMessage(GinasProcessingMessage.WARNING_MESSAGE("%s BDNUM %s has been removed", bdnumType, bd));
                     }
                 }
             }
@@ -75,7 +75,7 @@ public void validate(Substance s, Substance objold, ValidatorCallback callback)
         //or if it has been removed (in which case we alrady added an error above for that)
         if(primaries !=null && primaries.size() > 1){
            //2. If there are 2 or more BDNUMs where both are type "PRIMARY", throw an error.
-           callback.addMessage(GinasProcessingMessage.ERROR_MESSAGE("can not have more than 1 PRIMARY BDNUM but have : " + primaries));
+           callback.addMessage(GinasProcessingMessage.ERROR_MESSAGE("Cannot have more than 1 PRIMARY BDNUM but have : %s", primaries));
         }
 
     }

gsrs-module-substance-example/pom.xml

@@ -5,7 +5,7 @@
     <parent>
         <artifactId>gsrs-module-substances</artifactId>
         <groupId>gov.nih.ncats</groupId>
-        <version>3.1.1-SNAPSHOT</version>
+        <version>3.1.1.1</version>
     </parent>
     <modelVersion>4.0.0</modelVersion>
 
@@ -31,11 +31,11 @@
             <groupId>org.apache.maven.plugins</groupId>
             <artifactId>maven-compiler-plugin</artifactId>
             <configuration>
-                <source>8</source>
-                <target>8</target>
+                <source>11</source>
+                <target>11</target>
             </configuration>
         </plugin>
-        <!-- Uncomment this for maven public release deployment
+        <!-- Uncomment this for maven public release deployment start
         <plugin>
             <groupId>org.apache.maven.plugins</groupId>
             <artifactId>maven-source-plugin</artifactId>
@@ -56,6 +56,7 @@
                 <additionalparam>-Xdoclint:none</additionalparam>
                 <additionalOptions>-Xdoclint:none</additionalOptions>
                 <additionalJOption>-Xdoclint:none</additionalJOption>
+                <release>11</release>
             </configuration>
             <executions>
                 <execution>
@@ -66,6 +67,7 @@
                 </execution>
             </executions>
         </plugin> -->
+        <!-- Uncomment this for maven public release deployment end -->
     </plugins>
 	    <!--
 <plugins><plugin>
@@ -252,7 +254,7 @@
         <dependency>
             <groupId>gov.nih.ncats</groupId>
             <artifactId>molwitch-cdk</artifactId>
-            <version>1.0.18</version>
+            <version>1.0.21</version>
         </dependency>
         <dependency>
             <groupId>org.springframework.boot</groupId>
@@ -333,12 +335,6 @@
             <version>0.4.0</version>
             <type>pom</type>
         </dependency>
-        <!--dependency>
-            <groupId>gov.nih.ncats</groupId>
-            <artifactId>gsrs-core</artifactId>
-            <version>3.1.1-SNAPSHOT</version>
-            <scope>test</scope>
-        </dependency-->
 
         <dependency>
             <groupId>commons-io</groupId>
@@ -348,7 +344,7 @@
         <dependency>
             <groupId>org.apache.commons</groupId>
             <artifactId>commons-compress</artifactId>
-            <version>1.21</version>
+            <version>1.26.0</version>
         </dependency>
         <dependency>
             <groupId>org.apache.commons</groupId>

gsrs-module-substance-example/salt_data_public.tsv

@@ -0,0 +1,84 @@
+InChI Key	SMILES	Occurrences
+VEXZGXHMUGYJMC-UHFFFAOYSA-N	Cl	7206
+FKNQFGJONOIPTF-UHFFFAOYSA-N	[Na+]	3488
+XLYOFNOQVPJJNP-UHFFFAOYSA-N	O	1608
+NPYPAHLBTDXSSS-UHFFFAOYSA-N	[K+]	811
+XLYOFNOQVPJJNP-UHFFFAOYSA-M	[OH-]	791
+CPELXLSAUQHCOX-UHFFFAOYSA-N	Br	645
+BHPQYMZQTOCNFJ-UHFFFAOYSA-N	[Ca+2]	526
+QAOWNCQODCNURD-UHFFFAOYSA-N	OS(=O)(=O)O	510
+AFVFQIVMOAPDHO-UHFFFAOYSA-N	CS(=O)(=O)O	350
+XMBWDFGMSWQBCA-UHFFFAOYSA-N	I	326
+JLVVSXFLKOJNIY-UHFFFAOYSA-N	[Mg+2]	316
+QGZKDVFQNNGYKY-UHFFFAOYSA-N	N	300
+QTBSBXVTEAMEQO-UHFFFAOYSA-N	CC(=O)O	280
+GPRLSGONYQIRFK-UHFFFAOYSA-N	[H+]	277
+REDXJYDRNCIFBQ-UHFFFAOYSA-N	[Al+3]	270
+VZCYOOQTPOCHFL-UPHRSURJSA-N	OC(=O)/C=C\C(O)=O	259
+PTFCDOFLOPIGGS-UHFFFAOYSA-N	[Zn+2]	241
+VEXZGXHMUGYJMC-UHFFFAOYSA-M	[Cl-]	240
+FEWJPZIEWOKRBE-JCYAYHJZSA-N	[C@@H]([C@H](C(=O)O)O)(C(=O)O)O	214
+NBIIXXVUZAFLBC-UHFFFAOYSA-N	OP(=O)(O)O	212
+JPVYNHNXODAKFH-UHFFFAOYSA-N	[Cu+2]	172
+VZCYOOQTPOCHFL-OWOJBTEDSA-N	OC(=O)/C=C/C(O)=O	164
+KRKNYBCHXYNGOX-UHFFFAOYSA-N	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	162
+VTLYFUHAOXGGBS-UHFFFAOYSA-N	[Fe+3]	139
+HBBGRARXTFLTSG-UHFFFAOYSA-N	[Li+]	139
+JZMJDSHXVKJFKW-UHFFFAOYSA-M	COS(=O)(=O)[O-]	126
+CWYNVVGOOAEACU-UHFFFAOYSA-N	[Fe+2]	124
+QAOWNCQODCNURD-UHFFFAOYSA-L	O=S(=O)([O-])[O-]	120
+JOXIMZWYDAKGHI-UHFFFAOYSA-N	Cc1ccc(cc1)S(=O)(=O)O	116
+QTBSBXVTEAMEQO-UHFFFAOYSA-M	CC(=O)[O-]	110
+KDYFGRWQOYBRFD-UHFFFAOYSA-N	C(CC(=O)O)C(=O)O	99
+MUBZPKHOEPUJKR-UHFFFAOYSA-N	C(=O)(C(=O)O)O	98
+NHNBFGGVMKEFGY-UHFFFAOYSA-N	[N+](=O)([O-])[O-]	97
+XDFCIPNJCBUZJN-UHFFFAOYSA-N	[Ba+2]	95
+KRHYYFGTRYWZRS-UHFFFAOYSA-N	F	90
+WAEMQWOKJMHJLA-UHFFFAOYSA-N	[Mn+2]	85
+GSEJCLTVZPLZKY-UHFFFAOYSA-N	C(CO)N(CCO)CCO	80
+GRYLNZFGIOXLOG-UHFFFAOYSA-N	[N+](=O)(O)[O-]	77
+AHKZTVQIVOEVFO-UHFFFAOYSA-N	[O-2]	72
+BVKZGUZCCUSVTD-UHFFFAOYSA-L	C(=O)([O-])[O-]	71
+LELOWRISYMNNSU-UHFFFAOYSA-N	C#N	70
+XMBWDFGMSWQBCA-UHFFFAOYSA-M	[I-]	69
+QGZKDVFQNNGYKY-UHFFFAOYSA-O	[NH4+]	65
+XLJKHNWPARRRJB-UHFFFAOYSA-N	[Co+2]	64
+FOIXSVOLVBLSDH-UHFFFAOYSA-N	[Ag+]	63
+CPELXLSAUQHCOX-UHFFFAOYSA-M	[Br-]	63
+KRKNYBCHXYNGOX-UHFFFAOYSA-K	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O	62
+JDIBGQFKXXXXPN-UHFFFAOYSA-N	[Bi+3]	61
+KDXKERNSBIXSRK-YFKPBYRVSA-N	C(CCN)C[C@@H](C(=O)O)N	59
+BFGKITSFLPAWGI-UHFFFAOYSA-N	[Cr+3]	59
+RVPVRDXYQKGNMQ-UHFFFAOYSA-N	[Pb+2]	59
+HRGDZIGMBDGFTC-UHFFFAOYSA-N	[Pt+2]	59
+PWYYWQHXAPXYMF-UHFFFAOYSA-N	[Sr+2]	58
+HZAXFHJVJLSVMW-UHFFFAOYSA-N	C(CO)N	57
+JVTAAEKCZFNVCJ-UHFFFAOYSA-N	CC(C(=O)O)O	57
+ZBCBWPMODOFKDW-UHFFFAOYSA-N	C(CO)NCCO	56
+ODKSFYDXXFIFQN-BYPYZUCNSA-N	C(C[C@@H](C(=O)O)N)CNC(=N)N	54
+MBBZMMPHUWSWHV-BDVNFPICSA-N	CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	52
+GBNDTYKAOXLLID-UHFFFAOYSA-N	[Zr+4]	51
+YGSDEFSMJLZEOE-UHFFFAOYSA-N	c1ccc(c(c1)C(=O)O)O	51
+SRSXLGNVWSONIS-UHFFFAOYSA-N	c1ccc(cc1)S(=O)(=O)O	49
+QAOWNCQODCNURD-UHFFFAOYSA-M	OS(=O)(=O)[O-]	46
+WLJNZVDCPSBLRP-UHFFFAOYSA-N	c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O	46
+WPYMKLBDIGXBTP-UHFFFAOYSA-N	c1ccc(cc1)C(=O)O	45
+WLZRMCYVCSSEQC-UHFFFAOYSA-N	[Cd+2]	43
+LENZDBCJOHFCAS-UHFFFAOYSA-N	C(C(CO)(CO)N)O	41
+LCKIEQZJEYYRIY-UHFFFAOYSA-N	[Ti+4]	39
+BQPIGGFYSBELGY-UHFFFAOYSA-N	[Hg+2]	39
+NBIIXXVUZAFLBC-UHFFFAOYSA-K	O=P([O-])([O-])[O-]	39
+MUBZPKHOEPUJKR-UHFFFAOYSA-L	C(=O)(C(=O)[O-])[O-]	39
+GLUUGHFHXGJENI-UHFFFAOYSA-N	C1CNCCN1	39
+VEQPNABPJHWNSG-UHFFFAOYSA-N	[Ni+2]	38
+RJOJUSXNYCILHH-UHFFFAOYSA-N	[Gd+3]	38
+RWSOTUBLDIXVET-UHFFFAOYSA-M	[SH-]	37
+DTQVDTLACAAQTR-UHFFFAOYSA-N	C(=O)(C(F)(F)F)O	37
+JOXIMZWYDAKGHI-UHFFFAOYSA-M	Cc1ccc(cc1)S(=O)(=O)[O-]	35
+XQTIWNLDFPPCIU-UHFFFAOYSA-N	[Ce+3]	34
+CRBHXDCYXIISFC-UHFFFAOYSA-N	C[N+](C)(C)CC[O-]	33
+KIWBPDUYBMNFTB-UHFFFAOYSA-M	CCOS(=O)(=O)[O-]	33
+JAWGVVJVYSANRY-UHFFFAOYSA-N	[Co+3]	32
+ZMZDMBWJUHKJPS-UHFFFAOYSA-N	C(#N)S	32
+RGHNJXZEOKUKBD-SQOUGZDYSA-N	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O	31
+CKLJMWTZIZZHCS-REOHCLBHSA-L	C([C@@H](C(=O)[O-])N)C(=O)[O-]	31

gsrs-module-substance-example/src/main/resources/salt_data_public.tsv

@@ -0,0 +1,84 @@
+InChI Key	SMILES	Occurrences
+VEXZGXHMUGYJMC-UHFFFAOYSA-N	Cl	7206
+FKNQFGJONOIPTF-UHFFFAOYSA-N	[Na+]	3488
+XLYOFNOQVPJJNP-UHFFFAOYSA-N	O	1608
+NPYPAHLBTDXSSS-UHFFFAOYSA-N	[K+]	811
+XLYOFNOQVPJJNP-UHFFFAOYSA-M	[OH-]	791
+CPELXLSAUQHCOX-UHFFFAOYSA-N	Br	645
+BHPQYMZQTOCNFJ-UHFFFAOYSA-N	[Ca+2]	526
+QAOWNCQODCNURD-UHFFFAOYSA-N	OS(=O)(=O)O	510
+AFVFQIVMOAPDHO-UHFFFAOYSA-N	CS(=O)(=O)O	350
+XMBWDFGMSWQBCA-UHFFFAOYSA-N	I	326
+JLVVSXFLKOJNIY-UHFFFAOYSA-N	[Mg+2]	316
+QGZKDVFQNNGYKY-UHFFFAOYSA-N	N	300
+QTBSBXVTEAMEQO-UHFFFAOYSA-N	CC(=O)O	280
+GPRLSGONYQIRFK-UHFFFAOYSA-N	[H+]	277
+REDXJYDRNCIFBQ-UHFFFAOYSA-N	[Al+3]	270
+VZCYOOQTPOCHFL-UPHRSURJSA-N	OC(=O)/C=C\C(O)=O	259
+PTFCDOFLOPIGGS-UHFFFAOYSA-N	[Zn+2]	241
+VEXZGXHMUGYJMC-UHFFFAOYSA-M	[Cl-]	240
+FEWJPZIEWOKRBE-JCYAYHJZSA-N	[C@@H]([C@H](C(=O)O)O)(C(=O)O)O	214
+NBIIXXVUZAFLBC-UHFFFAOYSA-N	OP(=O)(O)O	212
+JPVYNHNXODAKFH-UHFFFAOYSA-N	[Cu+2]	172
+VZCYOOQTPOCHFL-OWOJBTEDSA-N	OC(=O)/C=C/C(O)=O	164
+KRKNYBCHXYNGOX-UHFFFAOYSA-N	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	162
+VTLYFUHAOXGGBS-UHFFFAOYSA-N	[Fe+3]	139
+HBBGRARXTFLTSG-UHFFFAOYSA-N	[Li+]	139
+JZMJDSHXVKJFKW-UHFFFAOYSA-M	COS(=O)(=O)[O-]	126
+CWYNVVGOOAEACU-UHFFFAOYSA-N	[Fe+2]	124
+QAOWNCQODCNURD-UHFFFAOYSA-L	O=S(=O)([O-])[O-]	120
+JOXIMZWYDAKGHI-UHFFFAOYSA-N	Cc1ccc(cc1)S(=O)(=O)O	116
+QTBSBXVTEAMEQO-UHFFFAOYSA-M	CC(=O)[O-]	110
+KDYFGRWQOYBRFD-UHFFFAOYSA-N	C(CC(=O)O)C(=O)O	99
+MUBZPKHOEPUJKR-UHFFFAOYSA-N	C(=O)(C(=O)O)O	98
+NHNBFGGVMKEFGY-UHFFFAOYSA-N	[N+](=O)([O-])[O-]	97
+XDFCIPNJCBUZJN-UHFFFAOYSA-N	[Ba+2]	95
+KRHYYFGTRYWZRS-UHFFFAOYSA-N	F	90
+WAEMQWOKJMHJLA-UHFFFAOYSA-N	[Mn+2]	85
+GSEJCLTVZPLZKY-UHFFFAOYSA-N	C(CO)N(CCO)CCO	80
+GRYLNZFGIOXLOG-UHFFFAOYSA-N	[N+](=O)(O)[O-]	77
+AHKZTVQIVOEVFO-UHFFFAOYSA-N	[O-2]	72
+BVKZGUZCCUSVTD-UHFFFAOYSA-L	C(=O)([O-])[O-]	71
+LELOWRISYMNNSU-UHFFFAOYSA-N	C#N	70
+XMBWDFGMSWQBCA-UHFFFAOYSA-M	[I-]	69
+QGZKDVFQNNGYKY-UHFFFAOYSA-O	[NH4+]	65
+XLJKHNWPARRRJB-UHFFFAOYSA-N	[Co+2]	64
+FOIXSVOLVBLSDH-UHFFFAOYSA-N	[Ag+]	63
+CPELXLSAUQHCOX-UHFFFAOYSA-M	[Br-]	63
+KRKNYBCHXYNGOX-UHFFFAOYSA-K	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O	62
+JDIBGQFKXXXXPN-UHFFFAOYSA-N	[Bi+3]	61
+KDXKERNSBIXSRK-YFKPBYRVSA-N	C(CCN)C[C@@H](C(=O)O)N	59
+BFGKITSFLPAWGI-UHFFFAOYSA-N	[Cr+3]	59
+RVPVRDXYQKGNMQ-UHFFFAOYSA-N	[Pb+2]	59
+HRGDZIGMBDGFTC-UHFFFAOYSA-N	[Pt+2]	59
+PWYYWQHXAPXYMF-UHFFFAOYSA-N	[Sr+2]	58
+HZAXFHJVJLSVMW-UHFFFAOYSA-N	C(CO)N	57
+JVTAAEKCZFNVCJ-UHFFFAOYSA-N	CC(C(=O)O)O	57
+ZBCBWPMODOFKDW-UHFFFAOYSA-N	C(CO)NCCO	56
+ODKSFYDXXFIFQN-BYPYZUCNSA-N	C(C[C@@H](C(=O)O)N)CNC(=N)N	54
+MBBZMMPHUWSWHV-BDVNFPICSA-N	CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	52
+GBNDTYKAOXLLID-UHFFFAOYSA-N	[Zr+4]	51
+YGSDEFSMJLZEOE-UHFFFAOYSA-N	c1ccc(c(c1)C(=O)O)O	51
+SRSXLGNVWSONIS-UHFFFAOYSA-N	c1ccc(cc1)S(=O)(=O)O	49
+QAOWNCQODCNURD-UHFFFAOYSA-M	OS(=O)(=O)[O-]	46
+WLJNZVDCPSBLRP-UHFFFAOYSA-N	c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O	46
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