single salt data file

ncats · Aug 6, 2024 · 401e5e3 · 401e5e3
1 parent b4a956e
commit 401e5e3
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Showing 3 changed files with 46 additions and 5 deletions.
diff --git a/gsrs-module-substance-example/pom.xml b/gsrs-module-substance-example/pom.xml
@@ -370,10 +370,5 @@
             <artifactId>jackson-annotations</artifactId>
             <version>${jackson.version}</version>
         </dependency>
-        <dependency>
-            <groupId>javax.annotation</groupId>
-            <artifactId>javax.annotation-api</artifactId>
-            <version>1.3.2</version>
-        </dependency>
     </dependencies>
 </project>
diff --git a/gsrs-module-substance-example/salt_data_public.tsv b/gsrs-module-substance-example/salt_data_public.tsv
@@ -59,3 +59,26 @@ 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
diff --git a/gsrs-module-substance-example/src/main/resources/salt_data_public.tsv b/gsrs-module-substance-example/src/main/resources/salt_data_public.tsv
@@ -59,3 +59,26 @@ 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