smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-]	ZINC000004705988	194393796	/nfs/dbraw/zinc/39/37/96/194393796.db2.gz	VCCBSXQXECFSJO-VHEBQXMUSA-N	-3	0	468.425	2.945	50	10		JFCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C2=O)c(OC)c1	ZINC000009290860	555065339	/nfs/dbraw/zinc/06/53/39/555065339.db2.gz	MWDQQTFRYNGWEN-VVBXCHJUSA-N	-2	0	463.446	2.971	50	10		JFCARL
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)c1	ZINC000101350818	569793936	/nfs/dbraw/zinc/79/39/36/569793936.db2.gz	SYWASFRARTZSQZ-SFQUDFHCSA-N	-2	0	483.531	2.831	50	10		JFCARL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000002971483	194188766	/nfs/dbraw/zinc/18/87/66/194188766.db2.gz	WKJOEDCBINCFEH-OVCLIPMQSA-N	-2	0	489.278	2.978	50	10		JFCARL
O=C([O-])c1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(C(=O)[O-])c3)cc2)c1	ZINC000002987833	194195811	/nfs/dbraw/zinc/19/58/11/194195811.db2.gz	DPEOLYYASMONLY-UHFFFAOYSA-N	-2	0	476.488	2.685	50	10		JFCARL
COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000002888099	524382918	/nfs/dbraw/zinc/38/29/18/524382918.db2.gz	YEOPHBVXXPHSLC-RIYZIHGNSA-N	-2	0	491.319	2.752	50	10		JFCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1	ZINC000002884038	554405274	/nfs/dbraw/zinc/40/52/74/554405274.db2.gz	UFULVJLJAHEIHA-RIYZIHGNSA-N	-2	0	459.252	2.887	50	10		JFCARL
CCOc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000008738119	554639797	/nfs/dbraw/zinc/63/97/97/554639797.db2.gz	PRRMVKBOOKJVGR-MHWRWJLKSA-N	-2	0	456.476	2.800	50	10		JFCARL
C[C@@H](Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1)C(=O)[O-]	ZINC000012381027	555969712	/nfs/dbraw/zinc/96/97/12/555969712.db2.gz	AXPXVTXZVICJFY-FFCYNSPCSA-N	-2	0	459.252	2.967	50	10		JFCARL
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cc(Sc4nc[nH]n4)c([O-])c4ccccc34)cc2[nH]1	ZINC000001893410	194153099	/nfs/dbraw/zinc/15/30/99/194153099.db2.gz	HIRCXSRPNGMCML-UHFFFAOYSA-N	-2	0	454.493	2.785	50	10		JFCARL
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000010060004	555611711	/nfs/dbraw/zinc/61/17/11/555611711.db2.gz	STNSLQWWJFJZEY-ZSOIEALJSA-N	-2	0	461.268	2.773	50	10		JFCARL
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)cc1	ZINC000027570541	556298196	/nfs/dbraw/zinc/29/81/96/556298196.db2.gz	UDVRXNDJGMJHAM-UNOMPAQXSA-N	-2	0	485.905	2.886	50	10		JFCARL
Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-]	ZINC000257347802	570152267	/nfs/dbraw/zinc/15/22/67/570152267.db2.gz	VCCBSXQXECFSJO-UHFFFAOYSA-N	-2	0	468.425	2.945	50	10		JFCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000016246951	520628851	/nfs/dbraw/zinc/62/88/51/520628851.db2.gz	HVQJIKMAXRGLIP-DHDCSXOGSA-N	-2	0	455.379	2.964	50	10		JFCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1	ZINC000013615029	555536061	/nfs/dbraw/zinc/53/60/61/555536061.db2.gz	XHGZSHIOOZBRLM-ATVHPVEESA-N	-2	0	483.531	2.831	50	10		JFCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000013798975	555620514	/nfs/dbraw/zinc/62/05/14/555620514.db2.gz	YUVVAOQNMNRTQF-QPEQYQDCSA-N	-2	0	475.251	2.792	50	10		JFCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br	ZINC000017058149	556214410	/nfs/dbraw/zinc/21/44/10/556214410.db2.gz	HDESQNAREBKWLU-QPEQYQDCSA-N	-2	0	463.215	2.922	50	10		JFCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)cc1	ZINC000002947195	194176351	/nfs/dbraw/zinc/17/63/51/194176351.db2.gz	PAKBMMARPIWPLP-OQLLNIDSSA-N	-2	0	459.252	2.887	50	10		JFCARL
COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)c1OCC(=O)[O-]	ZINC000009234167	194620128	/nfs/dbraw/zinc/62/01/28/194620128.db2.gz	YLZLWWDUVAUBIG-MDWZMJQESA-N	-2	0	450.519	2.766	50	10		JFCARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000012868193	195162489	/nfs/dbraw/zinc/16/24/89/195162489.db2.gz	ZIJCGLYHSJRLDU-NTUHNPAUSA-N	-2	0	481.299	2.716	50	10		JFCARL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000002905810	520628958	/nfs/dbraw/zinc/62/89/58/520628958.db2.gz	WZWHHSADKULTIG-LQELWAHVSA-N	-2	0	458.467	2.908	50	10		JFCARL
O=C([O-])CN1C(=O)/C(=C\C=C2\Sc3ccccc3N2CCCS(=O)(=O)[O-])SC1=S	ZINC000019800026	527608007	/nfs/dbraw/zinc/60/80/07/527608007.db2.gz	KYXTYXJIYHKQAT-AANLELRNSA-N	-2	0	472.591	2.547	50	10		JFCARL
COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1	ZINC000008818979	554703290	/nfs/dbraw/zinc/70/32/90/554703290.db2.gz	NYGJQEDISVOGKW-BKNIFWKGSA-N	-2	0	478.460	2.993	50	10		JFCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)c(OC)c1	ZINC000009601514	555426358	/nfs/dbraw/zinc/42/63/58/555426358.db2.gz	BUPXEMQMOIHNMI-LDADJPATSA-N	-2	0	461.430	2.859	50	10		JFCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000012466493	520896625	/nfs/dbraw/zinc/89/66/25/520896625.db2.gz	HHSLJRTTWVZYDB-KTZOAPACSA-N	-2	0	467.279	2.997	50	10		JFCARL
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000002919975	521947354	/nfs/dbraw/zinc/94/73/54/521947354.db2.gz	ZZQMUMWNGHMRIN-XGICHPGQSA-N	-2	0	478.280	2.903	50	10		JFCARL
COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1	ZINC000020275071	555749677	/nfs/dbraw/zinc/74/96/77/555749677.db2.gz	XDVYCRXMFJWOBK-UHFFFAOYSA-N	-2	0	460.493	2.833	50	10		JFCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=CNC[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)C2=O)cc1	ZINC000020621993	195190461	/nfs/dbraw/zinc/19/04/61/195190461.db2.gz	KQAFIZYGCJYPDC-CRRKTRLDSA-N	-2	0	457.870	2.663	50	10		JFCARL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000002905812	520629903	/nfs/dbraw/zinc/62/99/03/520629903.db2.gz	WZWHHSADKULTIG-HLVNSREUSA-N	-2	0	458.467	2.908	50	10		JFCARL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2C)c(=O)c1N=Nc1cc(S(=O)(=O)[O-])ccc1C(=O)[O-]	ZINC000004261853	527532366	/nfs/dbraw/zinc/53/23/66/527532366.db2.gz	NOQURKNIKJDEPW-FMQUCBEESA-N	-4	0	496.479	2.802	50	10	in-vivo	JFCARL
O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl	ZINC000009259819	527615428	/nfs/dbraw/zinc/61/54/28/527615428.db2.gz	WMFJPZJPUAAIEP-QDEBKDIKSA-N	-2	0	479.228	2.852	50	10		JFCARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000002333323	554152450	/nfs/dbraw/zinc/15/24/50/554152450.db2.gz	YXFKWUIOHHHAPY-RIYZIHGNSA-N	-2	0	475.251	2.588	50	10		JFCARL
CN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O	ZINC000002883856	554405242	/nfs/dbraw/zinc/40/52/42/554405242.db2.gz	GLXAOLSTAUCTFM-RIYZIHGNSA-N	-2	0	459.252	2.818	50	10		JFCARL
O=C([O-])CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)[nH]c2ccccc21	ZINC000013811077	555626831	/nfs/dbraw/zinc/62/68/31/555626831.db2.gz	CKRZMQXGOZNEOU-JXAWBTAJSA-N	-2	0	480.521	2.690	50	10		JFCARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000003465328	194330954	/nfs/dbraw/zinc/33/09/54/194330954.db2.gz	BLLVRWODXYQSKY-KNGSKEOJSA-N	-2	0	454.504	2.995	50	10		JFCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]N(c2ccc(I)cc2)C1=O	ZINC000016249360	527549627	/nfs/dbraw/zinc/54/96/27/527549627.db2.gz	HVBMKUXEDFUYIH-BOPFTXTBSA-N	-2	0	486.269	2.952	50	10		JFCARL
O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Br	ZINC000002887999	527617357	/nfs/dbraw/zinc/61/73/57/527617357.db2.gz	YLTBUINMYOVWON-NTUHNPAUSA-N	-2	0	479.283	2.883	50	10		JFCARL
C[C@@H](Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-]	ZINC000012381030	555969687	/nfs/dbraw/zinc/96/96/87/555969687.db2.gz	DZPGIJLEHXHLSI-WIWNTQSISA-N	-2	0	459.252	2.967	50	10		JFCARL
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)c1	ZINC000013590376	555524868	/nfs/dbraw/zinc/52/48/68/555524868.db2.gz	SYWASFRARTZSQZ-ATVHPVEESA-N	-2	0	483.531	2.831	50	10		JFCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000102494165	569813668	/nfs/dbraw/zinc/81/36/68/569813668.db2.gz	HHSLJRTTWVZYDB-PCJMVEANSA-N	-2	0	467.279	2.997	50	10		JFCARL
COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c([O-])c([N+](=O)[O-])c3)C2=O)c(OC)cc1Cl	ZINC000002959478	194181148	/nfs/dbraw/zinc/18/11/48/194181148.db2.gz	PGAPWVXNKUNACJ-WMZJFQQLSA-N	-2	0	477.813	2.646	50	10		JFCARL
COc1cc(N2CCCC2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000009934949	195027707	/nfs/dbraw/zinc/02/77/07/195027707.db2.gz	VUKLSIVGKYOQNI-LDADJPATSA-N	-2	0	451.504	2.825	50	10		JFCARL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000002972790	194189480	/nfs/dbraw/zinc/18/94/80/194189480.db2.gz	MHZLNSBLNMVXKA-OQLLNIDSSA-N	-2	0	489.278	2.978	50	10		JFCARL
CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)[N-]C(C)=O)cc4)o3)C2=O)cc1	ZINC000027570555	556298191	/nfs/dbraw/zinc/29/81/91/556298191.db2.gz	VSKDIJSFXCKKJU-STZFKDTASA-N	-2	0	479.514	2.795	50	10		JFCARL
O=C([O-])CN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CCCS(=O)(=O)[O-])SC1=S	ZINC000030721895	556370670	/nfs/dbraw/zinc/37/06/70/556370670.db2.gz	KYXTYXJIYHKQAT-SBLPDQQFSA-N	-2	0	472.591	2.547	50	10		JFCARL
Cn1c2ccc(S(=O)(=O)[N-]c3cc(Sc4nc[nH]n4)c([O-])c4ccccc34)cc2n(C)c1=O	ZINC000001893416	194153146	/nfs/dbraw/zinc/15/31/46/194153146.db2.gz	SLYXNUHFIYWFKC-UHFFFAOYSA-N	-2	0	482.547	2.806	50	10		JFCARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000003465338	194330994	/nfs/dbraw/zinc/33/09/94/194330994.db2.gz	BLLVRWODXYQSKY-DWKHYPNZSA-N	-2	0	454.504	2.995	50	10		JFCARL
COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1	ZINC000008818978	554703255	/nfs/dbraw/zinc/70/32/55/554703255.db2.gz	NYGJQEDISVOGKW-FEZXJWFHSA-N	-2	0	478.460	2.993	50	10		JFCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C2=O)c(OC)c1	ZINC000009290858	555065365	/nfs/dbraw/zinc/06/53/65/555065365.db2.gz	MWDQQTFRYNGWEN-HNEYUBDGSA-N	-2	0	463.446	2.971	50	10		JFCARL
O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1	ZINC000013948178	555658602	/nfs/dbraw/zinc/65/86/02/555658602.db2.gz	OYYMBWPUJCIKMQ-UHFFFAOYSA-N	-2	0	453.552	2.749	50	10		JFCARL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000022364401	555926001	/nfs/dbraw/zinc/92/60/01/555926001.db2.gz	OOOAGTCJZFFTRN-OVCLIPMQSA-N	-2	0	474.853	2.877	50	10		JFCARL
C[C@H](Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-]	ZINC000012381029	555969681	/nfs/dbraw/zinc/96/96/81/555969681.db2.gz	DZPGIJLEHXHLSI-RCEBRVLHSA-N	-2	0	459.252	2.967	50	10		JFCARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000002909041	521961664	/nfs/dbraw/zinc/96/16/64/521961664.db2.gz	DYYFWEHKRMBVDF-RIYZIHGNSA-N	-2	0	491.319	2.752	50	10		JFCARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1	ZINC000002279246	554130246	/nfs/dbraw/zinc/13/02/46/554130246.db2.gz	LKQDVXRDDIDMQU-OQLLNIDSSA-N	-2	0	489.278	2.978	50	10		JFCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1	ZINC000002333354	554152364	/nfs/dbraw/zinc/15/23/64/554152364.db2.gz	SCQLAJODUUOJMV-RIYZIHGNSA-N	-2	0	475.251	2.588	50	10		JFCARL
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000009311451	555087818	/nfs/dbraw/zinc/08/78/18/555087818.db2.gz	NMTZIKPFVVLUNL-SDQBBNPISA-N	-2	0	478.280	2.903	50	10		JFCARL
C[C@H](Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1)C(=O)[O-]	ZINC000012381026	555969762	/nfs/dbraw/zinc/96/97/62/555969762.db2.gz	AXPXVTXZVICJFY-OKHBPPCESA-N	-2	0	459.252	2.967	50	10		JFCARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000022135425	555880820	/nfs/dbraw/zinc/88/08/20/555880820.db2.gz	ZZQMUMWNGHMRIN-LFYBBSHMSA-N	-2	0	478.280	2.903	50	10		JFCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=CNC[C@H](CC(=O)[O-])c3ccc(Cl)cc3)C2=O)cc1	ZINC000020621996	195190273	/nfs/dbraw/zinc/19/02/73/195190273.db2.gz	KQAFIZYGCJYPDC-QCUKBLKESA-N	-2	0	457.870	2.663	50	10		JFCARL
O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br	ZINC000002305901	554141942	/nfs/dbraw/zinc/14/19/42/554141942.db2.gz	HDESQNAREBKWLU-NTUHNPAUSA-N	-2	0	463.215	2.718	50	10		JFCARL
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)c(C)c4)C3=O)o2)cc1	ZINC000027570551	556298134	/nfs/dbraw/zinc/29/81/34/556298134.db2.gz	VZUJYIXHHPBWKR-BKUYFWCQSA-N	-2	0	479.514	2.850	50	10		JFCARL
CC(=O)Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc([O-])c32)c(S(=O)(=O)[O-])c1	ZINC000100049641	569751936	/nfs/dbraw/zinc/75/19/36/569751936.db2.gz	IJPUPVHRAZCFRI-QURGRASLSA-N	-3	0	480.480	2.995	50	10		JFCARL
O=Cc1ccc(NN=C2C(O)=C3C(=O)C=C(S(=O)(=O)[O-])C=C3C=C2S(=O)(=O)[O-])cc1	ZINC000257347270	570152078	/nfs/dbraw/zinc/15/20/78/570152078.db2.gz	BXGFPMHXFNPUKK-UHFFFAOYSA-N	-2	0	452.422	2.972	50	10		JFCARL