smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1O[C@@H]2OC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000169676944	278065012	/nfs/dbraw/zinc/06/50/12/278065012.db2.gz	MCSWCIQAECMQGP-JQYKGZEPSA-N	-1	3	302.238	1.348	1	30	in-man	DDEFHM
COC(=O)[C@]12Oc3cc(C)cc([O-])c3C(=O)C1=CC=C[C@H]2O	ZINC000013908520	560220937	/nfs/dbraw/zinc/22/09/37/560220937.db2.gz	BVPTZDRKEDPTOX-WBMJQRKESA-N	-1	3	302.282	1.045	1	30	in-vitro	DDEFHM
COc1cccc(CN2CCC=C(CCC(=O)N[O-])C2=O)c1	ZINC000028955226	182547244	/nfs/dbraw/zinc/54/72/44/182547244.db2.gz	LIKJEVWDLMKODL-UHFFFAOYSA-N	-1	3	304.346	1.640	1	30		DDEFHM
COc1c2cc(C)oc(=O)c2c([O-])c2c1C(=O)C(OC)=CC2=O	ZINC000014814986	560226553	/nfs/dbraw/zinc/22/65/53/560226553.db2.gz	WLLOBDXUIMMLIA-UHFFFAOYSA-N	-1	3	316.265	1.725	1	30	biogenic,in-vitro	DDEFHM
C[C@@H]1O[C@@H]2OC(=O)O[C@H]2C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000254133287	279056999	/nfs/dbraw/zinc/05/69/99/279056999.db2.gz	MCSWCIQAECMQGP-DOEYOQGCSA-N	-1	3	302.238	1.348	1	30		DDEFHM
CCCc1cc(C2=N[C@@H](C(=O)N[O-])CO2)cc(OC)c1OC	ZINC000003821308	181047132	/nfs/dbraw/zinc/04/71/32/181047132.db2.gz	DGGKRIGJIQRXQD-LLVKDONJSA-N	-1	3	308.334	1.307	1	30	in-vitro	DDEFHM
C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000096910097	185390970	/nfs/dbraw/zinc/39/09/70/185390970.db2.gz	FAEOGLUWPYBICG-CYBMUJFWSA-N	-1	3	308.337	1.710	1	30		DDEFHM
CCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)OC)C(C)C	ZINC000040380245	183058685	/nfs/dbraw/zinc/05/86/85/183058685.db2.gz	KNPFXPBWZZUESF-YPMHNXCESA-N	-1	3	316.398	1.392	1	30		DDEFHM
O=C(N[O-])C1CCC(CNS(=O)(=O)c2ccccc2)CC1	ZINC000028763248	182537825	/nfs/dbraw/zinc/53/78/25/182537825.db2.gz	CPXITLOGZQPHIB-UHFFFAOYSA-N	-1	3	312.391	1.277	1	30		DDEFHM
CC(C)[C@H](N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)C(=O)[O-]	ZINC000096941777	185393289	/nfs/dbraw/zinc/39/32/89/185393289.db2.gz	QTJIHTVVWWIHKA-SOUVJXGZSA-N	-1	3	318.373	1.830	1	30		DDEFHM
O=C1c2c([O-])ccc(O)c2C(=O)C(N2CCC[C@H]2CO)=C1Cl	ZINC000005498627	181249982	/nfs/dbraw/zinc/24/99/82/181249982.db2.gz	HYRPQMWVJVEKAC-ZETCQYMHSA-N	-1	3	323.732	1.384	1	30		DDEFHM
O=C1c2c(O)ccc([O-])c2C(=O)C(N2CCC[C@H]2CO)=C1Cl	ZINC000005498627	181249983	/nfs/dbraw/zinc/24/99/83/181249983.db2.gz	HYRPQMWVJVEKAC-ZETCQYMHSA-N	-1	3	323.732	1.384	1	30		DDEFHM
C[C@@H]1O[C@H]2OC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000073224560	279057051	/nfs/dbraw/zinc/05/70/51/279057051.db2.gz	MCSWCIQAECMQGP-AQJWKLMKSA-N	-1	3	302.238	1.348	1	30	in-man	DDEFHM
O=C1c2c([O-])ccc(O)c2C(=O)C(N2CCC[C@@H]2CO)=C1Cl	ZINC000005498626	181250114	/nfs/dbraw/zinc/25/01/14/181250114.db2.gz	HYRPQMWVJVEKAC-SSDOTTSWSA-N	-1	3	323.732	1.384	1	30		DDEFHM
O=C1c2c(O)ccc([O-])c2C(=O)C(N2CCC[C@@H]2CO)=C1Cl	ZINC000005498626	181250115	/nfs/dbraw/zinc/25/01/15/181250115.db2.gz	HYRPQMWVJVEKAC-SSDOTTSWSA-N	-1	3	323.732	1.384	1	30		DDEFHM
O=C(NCc1ccc(F)cc1)N[C@H](C(=O)N[O-])c1ccccc1	ZINC000095558593	185380030	/nfs/dbraw/zinc/38/00/30/185380030.db2.gz	HTZOTADSJLZINZ-AWEZNQCLSA-N	-1	3	317.320	1.872	1	30		DDEFHM
CC#CCOc1cccc([C@@]2(C(=O)OC)C[C@H]2C(=O)N[O-])c1	ZINC000029135187	182553735	/nfs/dbraw/zinc/55/37/35/182553735.db2.gz	YSRBIYDEEXPRDU-BBRMVZONSA-N	-1	3	303.314	1.025	1	30		DDEFHM
C[C@H]1O[C@H]2OC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000073224559	191295664	/nfs/dbraw/zinc/29/56/64/191295664.db2.gz	MCSWCIQAECMQGP-LULVNUJMSA-N	-1	3	302.238	1.348	1	30	in-man	DDEFHM
O=C(CCCCCCNC(=O)[C@H]1Cc2ccccc2O1)N[O-]	ZINC000027556109	581101923	/nfs/dbraw/zinc/10/19/23/581101923.db2.gz	PKUNUWVORBBOHE-CQSZACIVSA-N	-1	3	306.362	1.562	1	30		DDEFHM
O=C(CCC1=CCN(CCc2ccc([N+](=O)[O-])cc2)C1=O)N[O-]	ZINC000095579713	185380849	/nfs/dbraw/zinc/38/08/49/185380849.db2.gz	XFDOOILCFVOGPC-UHFFFAOYSA-N	-1	3	319.317	1.192	1	30		DDEFHM
CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[n-]n2)[C@H]1O	ZINC000004626899	181130847	/nfs/dbraw/zinc/13/08/47/181130847.db2.gz	IYWVZSNJTSRDQM-HUUCEWRRSA-N	-1	3	313.313	1.294	1	30		DDEFHM
CC(C)c1ccccc1S(=O)(=O)Cc1cc(C(=O)N[O-])no1	ZINC000028384274	182522523	/nfs/dbraw/zinc/52/25/23/182522523.db2.gz	IFRZIKPNPUDFJE-UHFFFAOYSA-N	-1	3	324.358	1.891	1	30		DDEFHM
C[N+](C)(C)[C@@H](Cc1ccc([O-])c(Br)c1)C(=O)[O-]	ZINC000013346935	717107715	/nfs/dbraw/zinc/10/77/15/717107715.db2.gz	TZODWWAVDZNERC-JTQLQIEISA-O	-1	3	303.176	1.857	1	30		DDEFHM
CO/N=C/c1cc(I)c([O-])c(OC)c1	ZINC000017696630	182085239	/nfs/dbraw/zinc/08/52/39/182085239.db2.gz	LTHSZOCTQGRDTL-VZUCSPMQSA-N	-1	3	307.087	1.986	1	30		DDEFHM
COc1cc(/C=C/C(=O)N2C=CC(=O)CC2)cc(OC)c1[O-]	ZINC000013384929	560216188	/nfs/dbraw/zinc/21/61/88/560216188.db2.gz	FRXNFKNEUWMEOM-ONEGZZNKSA-N	-1	3	303.314	1.738	1	30	biogenic,in-vitro	DDEFHM
O=C(Cc1ccc([O-])c(Br)c1)C(=O)NCCS	ZINC000039635984	183021682	/nfs/dbraw/zinc/02/16/82/183021682.db2.gz	AKRRCAKQJHDFOU-UHFFFAOYSA-N	-1	3	318.192	1.312	1	30		DDEFHM
O=C(N[O-])C1(C(=O)NCc2ccccc2)Cc2ccccc2C1	ZINC000013780635	181895420	/nfs/dbraw/zinc/89/54/20/181895420.db2.gz	XIJAGSWGJPJOMZ-UHFFFAOYSA-N	-1	3	310.353	1.593	1	30		DDEFHM
COc1ccc(S(=O)(=O)c2ccccc2CC(=O)N[O-])cc1	ZINC000045286734	183495209	/nfs/dbraw/zinc/49/52/09/183495209.db2.gz	ITWGWXCEGHFMHT-UHFFFAOYSA-N	-1	3	321.354	1.576	1	30		DDEFHM
N#Cc1cnc([N-]c2cc(CN3CCOCC3)ccn2)s1	ZINC000013586292	581096679	/nfs/dbraw/zinc/09/66/79/581096679.db2.gz	WGUVPQBJXJTWIH-UHFFFAOYSA-N	-1	3	301.375	1.986	1	30		DDEFHM
COc1ccc(C2=N[C@H](C(=O)N[O-])CO2)cc1OC(F)(F)F	ZINC000003817933	181047188	/nfs/dbraw/zinc/04/71/88/181047188.db2.gz	QHYOWOKCMNPPEQ-ZETCQYMHSA-N	-1	3	320.223	1.245	1	30		DDEFHM
Cc1ncc(CO)c(/C=N/NC(=S)c2ccccc2)c1[O-]	ZINC000028868772	182542442	/nfs/dbraw/zinc/54/24/42/182542442.db2.gz	YLXWRWVMUSZSLF-CAOOACKPSA-N	-1	3	301.371	1.887	1	30		DDEFHM
O=C(CCC1=CCCN(CCc2ccccc2F)C1=O)N[O-]	ZINC000064503470	184298827	/nfs/dbraw/zinc/29/88/27/184298827.db2.gz	JKYXQOVJPHSYBK-UHFFFAOYSA-N	-1	3	306.337	1.813	1	30		DDEFHM
N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc([O-])c1	ZINC000020094599	182186205	/nfs/dbraw/zinc/18/62/05/182186205.db2.gz	KSIDXFDNKYWWRT-UHFFFAOYSA-N	-1	3	312.354	1.864	1	30		DDEFHM
C=CCOc1ccc([C@]2(C)CCN([C@H](C)C(=O)N[O-])C2=O)cc1	ZINC000013491926	581093832	/nfs/dbraw/zinc/09/38/32/581093832.db2.gz	MJJPSHCMTYJCDM-PXAZEXFGSA-N	-1	3	318.373	1.635	1	30		DDEFHM
O=C(N[O-])[C@H]1C[C@@H](c2ccc(-c3ccc(F)cc3)cc2)C(=O)N1	ZINC000028229430	581099536	/nfs/dbraw/zinc/09/95/36/581099536.db2.gz	CGAZROFVKJRMSR-LSDHHAIUSA-N	-1	3	314.316	1.970	1	30		DDEFHM
CN1CCN(C2=C(Cl)C(=O)c3c([O-])ccc(O)c3C2=O)CC1	ZINC000073370458	191309840	/nfs/dbraw/zinc/30/98/40/191309840.db2.gz	OWPNEONQUYSEQD-UHFFFAOYSA-N	-1	3	322.748	1.175	1	30		DDEFHM
CN1CCN(C2=C(Cl)C(=O)c3c(O)ccc([O-])c3C2=O)CC1	ZINC000073370458	191309843	/nfs/dbraw/zinc/30/98/43/191309843.db2.gz	OWPNEONQUYSEQD-UHFFFAOYSA-N	-1	3	322.748	1.175	1	30		DDEFHM
C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000096910096	185390948	/nfs/dbraw/zinc/39/09/48/185390948.db2.gz	FAEOGLUWPYBICG-ZDUSSCGKSA-N	-1	3	308.337	1.710	1	30		DDEFHM
COC(=O)c1cccc(Oc2nc[n-]c(=O)c2C=CC(C)=O)c1	ZINC000072177726	191071002	/nfs/dbraw/zinc/07/10/02/191071002.db2.gz	OHJCNWPGNDINQX-VOTSOKGWSA-N	-1	3	314.297	1.951	1	30		DDEFHM
N[C@H](CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100386362	574417510	/nfs/dbraw/zinc/41/75/10/574417510.db2.gz	IXCHABVFGQEHNJ-SNVBAGLBSA-N	-1	3	307.375	1.369	1	30	endogenous,in-vitro	DDEFHM
C=CCc1c(C)c(C2=N[C@H](C(=O)N[O-])CO2)cc(F)c1OC	ZINC000013474909	181854085	/nfs/dbraw/zinc/85/40/85/181854085.db2.gz	MUQNFTLEUXEWMN-LBPRGKRZSA-N	-1	3	308.309	1.522	1	30		DDEFHM
O=C(N[O-])[C@@H]1C[C@@H](O)CN1Cc1ccc(-c2ccccc2)cc1	ZINC000073296044	191301505	/nfs/dbraw/zinc/30/15/05/191301505.db2.gz	LQQBDPSZMPMYFZ-SJORKVTESA-N	-1	3	312.369	1.794	1	30		DDEFHM
O=C1c2c([O-])ccc(O)c2C(=O)C(N2CCOCC2)=C1Cl	ZINC000005498622	181250081	/nfs/dbraw/zinc/25/00/81/181250081.db2.gz	FTMCZTSKCXEXCO-UHFFFAOYSA-N	-1	3	309.705	1.259	1	30		DDEFHM
O=C1c2c(O)ccc([O-])c2C(=O)C(N2CCOCC2)=C1Cl	ZINC000005498622	181250082	/nfs/dbraw/zinc/25/00/82/181250082.db2.gz	FTMCZTSKCXEXCO-UHFFFAOYSA-N	-1	3	309.705	1.259	1	30		DDEFHM
Oc1ccc(C=NNC([S-])=Nc2cccnc2)c(O)c1O	ZINC000013878645	526339311	/nfs/dbraw/zinc/33/93/11/526339311.db2.gz	HPVIHYSWSXQXDE-GIDUJCDVSA-N	-1	3	304.331	1.930	1	30		DDEFHM
COc1ccc(C2(C#N)CCN(CC(=O)[O-])CC2)cc1OC	ZINC000013588518	181866653	/nfs/dbraw/zinc/86/66/53/181866653.db2.gz	XFHBPKMBWZLCFL-UHFFFAOYSA-N	-1	3	304.346	1.646	1	30		DDEFHM
N[C@@H](CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100386358	574417526	/nfs/dbraw/zinc/41/75/26/574417526.db2.gz	IXCHABVFGQEHNJ-JTQLQIEISA-N	-1	3	307.375	1.369	1	30	endogenous,in-vitro	DDEFHM
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000011680842	181698557	/nfs/dbraw/zinc/69/85/57/181698557.db2.gz	XUWPJKDMEZSVTP-FODLEIRWSA-N	-1	3	300.266	1.171	3	30	in-vitro	DDEFHM
O=C(N[O-])[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccccc1	ZINC000095576973	185380657	/nfs/dbraw/zinc/38/06/57/185380657.db2.gz	UBULRDFJXZRBJH-HNNXBMFYSA-N	-1	3	316.332	1.806	1	30		DDEFHM
O=C(CCCCCCNC(=O)[C@@H]1Cc2ccccc2O1)N[O-]	ZINC000027556106	581101987	/nfs/dbraw/zinc/10/19/87/581101987.db2.gz	PKUNUWVORBBOHE-AWEZNQCLSA-N	-1	3	306.362	1.562	1	30		DDEFHM
COC1C(=O)C=C2C(=O)C(=O)NC3=Cc4ccc([O-])cc4[C@@H]1[C@H]32	ZINC000103547909	560052193	/nfs/dbraw/zinc/05/21/93/560052193.db2.gz	MWWSVWOTJAIVOP-UONOGXRCSA-N	-1	3	311.293	1.501	1	30	biogenic,in-vitro	DDEFHM
O=C(CCC1=CCN(CCc2ccc(Cl)cc2)C1=O)N[O-]	ZINC000095575892	185380416	/nfs/dbraw/zinc/38/04/16/185380416.db2.gz	FXFTVVJZXYRQOV-UHFFFAOYSA-N	-1	3	308.765	1.937	1	30		DDEFHM
CC(C)[C@H](N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)C(=O)[O-]	ZINC000096941778	185393263	/nfs/dbraw/zinc/39/32/63/185393263.db2.gz	QTJIHTVVWWIHKA-ZNMIVQPWSA-N	-1	3	318.373	1.830	1	30		DDEFHM
O=C(N[O-])[C@H](Cc1ccc(F)cc1)C(=O)NCc1ccccc1	ZINC000095576972	185380701	/nfs/dbraw/zinc/38/07/01/185380701.db2.gz	UBULRDFJXZRBJH-OAHLLOKOSA-N	-1	3	316.332	1.806	1	30		DDEFHM