smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=CC(=NNc2c([O-])c3c(N)cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])C=CC1=O	ZINC000025694078	556230450	/nfs/dbraw/zinc/23/04/50/556230450.db2.gz	CZHGAMWGHXFLPX-FMQUCBEESA-N	-3	3	453.454	3.050	40	10		JGCBHL
O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000408722339	570027274	/nfs/dbraw/zinc/02/72/74/570027274.db2.gz	HJNKGXWVQGXPIF-WUXMJOGZSA-N	-2	3	484.702	3.482	40	10		JGCBHL
Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)c(C)c1	ZINC000408962841	570086478	/nfs/dbraw/zinc/08/64/78/570086478.db2.gz	KBVARSSJFDHIJT-MDWZMJQESA-N	-2	3	478.311	3.445	40	10		JGCBHL
O=C1[N-]C(=S)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000409229896	570177280	/nfs/dbraw/zinc/17/72/80/570177280.db2.gz	VWDMVBKATOXVDD-JXMROGBWSA-N	-2	3	484.702	3.482	40	10		JGCBHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc(I)c1[O-]	ZINC000409230136	570177464	/nfs/dbraw/zinc/17/74/64/570177464.db2.gz	BVDPULHHPVRJSO-KPKJPENVSA-N	-2	3	494.310	3.145	40	10		JGCBHL
Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc([N+](=O)[O-])cc3[O-])C2=O)c(C)cc1Br	ZINC000408538165	570191124	/nfs/dbraw/zinc/19/11/24/570191124.db2.gz	JXOAZZSBZYIPIE-XYOKQWHBSA-N	-2	3	475.255	3.259	40	10		JGCBHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000001698365	553983226	/nfs/dbraw/zinc/98/32/26/553983226.db2.gz	DTDAIIAKZFZSRC-UHFFFAOYSA-N	-2	3	478.464	3.105	40	10		JGCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1[O-]	ZINC000408742779	570032663	/nfs/dbraw/zinc/03/26/63/570032663.db2.gz	YDMFGOXDSMUXGN-RIYZIHGNSA-N	-2	3	461.268	3.228	40	10		JGCBHL
Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)cc1C	ZINC000408964262	570087005	/nfs/dbraw/zinc/08/70/05/570087005.db2.gz	QGSSUWGYRUICFO-RIYZIHGNSA-N	-2	3	478.311	3.445	40	10		JGCBHL
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c([O-])c(OC)c3)C(=O)[N-]C2=S)c(OC)c1	ZINC000409101752	570128679	/nfs/dbraw/zinc/12/86/79/570128679.db2.gz	QYWLMTKQLWVQGH-WUXMJOGZSA-N	-2	3	493.335	3.012	40	10		JGCBHL
CCOC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)C2=O)cc1	ZINC000408884528	570064032	/nfs/dbraw/zinc/06/40/32/570064032.db2.gz	XMCKQAKTOQGBAN-RIYZIHGNSA-N	-2	3	489.278	3.006	40	10		JGCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(I)c1[O-]	ZINC000408890647	570065628	/nfs/dbraw/zinc/06/56/28/570065628.db2.gz	XCUBQQUGZPAFIK-MDWZMJQESA-N	-2	3	478.242	3.062	40	10		JGCBHL
COc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Br)c3)C(=O)[N-]C2=S)c(OC)c1	ZINC000409071474	570118379	/nfs/dbraw/zinc/11/83/79/570118379.db2.gz	RNZCXTOROWGJNW-KPKJPENVSA-N	-2	3	463.309	3.003	40	10		JGCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1[O-]	ZINC000409196280	570163570	/nfs/dbraw/zinc/16/35/70/570163570.db2.gz	VEXHBOIOSRXZEM-NTUHNPAUSA-N	-3	3	491.319	3.083	40	10		JGCBHL
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000408723615	570027560	/nfs/dbraw/zinc/02/75/60/570027560.db2.gz	YBJKENGTWSFQQY-KPKJPENVSA-N	-2	3	484.702	3.482	40	10		JGCBHL
Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)c1	ZINC000408962837	570086489	/nfs/dbraw/zinc/08/64/89/570086489.db2.gz	KASIXJWSMGRDBK-RIYZIHGNSA-N	-2	3	478.311	3.445	40	10		JGCBHL
COc1cc(N2C(=O)/C(=C\c3ccc([O-])c(Br)c3)C(=O)[N-]C2=S)cc(OC)c1OC	ZINC000016195257	522629554	/nfs/dbraw/zinc/62/95/54/522629554.db2.gz	BEZUHQBYWJRHQC-SDQBBNPISA-N	-2	3	493.335	3.012	40	10		JGCBHL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(I)c1[O-]	ZINC000038170986	569799733	/nfs/dbraw/zinc/79/97/33/569799733.db2.gz	FGXJGBRJTRXRTN-WUXMJOGZSA-N	-2	3	482.230	3.491	40	10		JGCBHL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1[O-]	ZINC000015012465	521946303	/nfs/dbraw/zinc/94/63/03/521946303.db2.gz	CDLDUGHRSNFQKV-AUWJEWJLSA-N	-2	3	492.269	3.289	40	10		JGCBHL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc([O-])c(I)c1	ZINC000015012449	527048105	/nfs/dbraw/zinc/04/81/05/527048105.db2.gz	PUQVTTKWGNPMPE-GHXNOFRVSA-N	-2	3	468.634	3.317	40	10		JGCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc(I)c1[O-]	ZINC000014133059	555700609	/nfs/dbraw/zinc/70/06/09/555700609.db2.gz	XNFRNBLFVQMOLZ-MDWZMJQESA-N	-2	3	492.269	3.370	40	10		JGCBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(I)c1[O-]	ZINC000408881893	570063135	/nfs/dbraw/zinc/06/31/35/570063135.db2.gz	MXXMVMFIRIRASV-NTUHNPAUSA-N	-2	3	492.269	3.289	40	10		JGCBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1[O-]	ZINC000408892492	570066047	/nfs/dbraw/zinc/06/60/47/570066047.db2.gz	ZXAJZPSXYAGWGT-LFYBBSHMSA-N	-2	3	498.660	3.325	40	10		JGCBHL
CCc1ccccc1N1C(=O)/C(=C/c2ccc([O-])c(I)c2)C(=O)[N-]C1=S	ZINC000408904514	570070279	/nfs/dbraw/zinc/07/02/79/570070279.db2.gz	KTCAUSORORJSJW-UKTHLTGXSA-N	-2	3	478.311	3.391	40	10		JGCBHL
Cc1ccccc1N1C(=O)/C(=C/c2ccc([O-])c(I)c2)C(=O)[N-]C1=S	ZINC000408905580	570070535	/nfs/dbraw/zinc/07/05/35/570070535.db2.gz	ZMQHVXHTHICBNV-XYOKQWHBSA-N	-2	3	464.284	3.137	40	10		JGCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(I)c1[O-]	ZINC000408911736	570073094	/nfs/dbraw/zinc/07/30/94/570073094.db2.gz	CXFKKISQJHEATR-AWNIVKPZSA-N	-2	3	496.232	3.201	40	10		JGCBHL
Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1	ZINC000016160731	520894422	/nfs/dbraw/zinc/89/44/22/520894422.db2.gz	BWNKXQIYHPEVEK-DHDCSXOGSA-N	-2	3	463.231	3.414	40	10		JGCBHL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1[O-]	ZINC000001203896	521947270	/nfs/dbraw/zinc/94/72/70/521947270.db2.gz	JUQBIMCKNILWKA-SDQBBNPISA-N	-2	3	451.660	3.483	40	10		JGCBHL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c1	ZINC000009311367	555087729	/nfs/dbraw/zinc/08/77/29/555087729.db2.gz	CMYTTYQVEHHFKK-ZSOIEALJSA-N	-2	3	462.243	3.280	40	10		JGCBHL
COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(I)c1[O-]	ZINC000038173747	569799999	/nfs/dbraw/zinc/79/99/99/569799999.db2.gz	UBILEPUEKIMIKR-VZUCSPMQSA-N	-2	3	468.203	3.101	40	10		JGCBHL
CCOC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(OCC)c3)C2=O)cc1	ZINC000408892233	570066052	/nfs/dbraw/zinc/06/60/52/570066052.db2.gz	YCVIEOFPCDLBHK-OQLLNIDSSA-N	-2	3	458.854	3.287	40	10		JGCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(I)c1[O-]	ZINC000408887507	570064821	/nfs/dbraw/zinc/06/48/21/570064821.db2.gz	RFHVNMVVZVXZCY-RIYZIHGNSA-N	-2	3	492.269	3.370	40	10		JGCBHL
CCOc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)cc1	ZINC000408905433	570070517	/nfs/dbraw/zinc/07/05/17/570070517.db2.gz	YMWQHGZHXXUPSK-NTEUORMPSA-N	-2	3	494.310	3.227	40	10		JGCBHL
CCOc1cccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)c1	ZINC000408905377	570070609	/nfs/dbraw/zinc/07/06/09/570070609.db2.gz	YBLZNMCCZFGFPL-RIYZIHGNSA-N	-2	3	494.310	3.227	40	10		JGCBHL
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c(I)c2)C1=O	ZINC000409244519	570183508	/nfs/dbraw/zinc/18/35/08/570183508.db2.gz	DXIGBZBHVCDADN-FMIVXFBMSA-N	-2	3	478.242	3.062	40	10		JGCBHL
CC1=CC(=NNc2c([O-])c3c(N)cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])C=CC1=O	ZINC000100471668	569761721	/nfs/dbraw/zinc/76/17/21/569761721.db2.gz	CZHGAMWGHXFLPX-VXPUYCOJSA-N	-3	3	453.454	3.050	40	10		JGCBHL
COc1ccc(N2C(=O)/C(=C\c3cc(Br)c([O-])c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000408766633	570038107	/nfs/dbraw/zinc/03/81/07/570038107.db2.gz	WCVJGYCFTFQXPN-QPEQYQDCSA-N	-2	3	463.309	3.003	40	10		JGCBHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)cc(Br)c1[O-]	ZINC000409166498	570153473	/nfs/dbraw/zinc/15/34/73/570153473.db2.gz	GLFYDAQMQDJNCL-YRNVUSSQSA-N	-2	3	463.309	3.003	40	10		JGCBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(Br)c(Br)c1[O-]	ZINC000408692834	570015586	/nfs/dbraw/zinc/01/55/86/570015586.db2.gz	WLBGPHFJYMWSEO-UXBLZVDNSA-N	-2	3	488.132	3.330	40	10		JGCBHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc(Br)c1[O-]	ZINC000409017288	570101668	/nfs/dbraw/zinc/10/16/68/570101668.db2.gz	MCHFYNOIUIKMDD-LFYBBSHMSA-N	-2	3	451.273	3.134	40	10		JGCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)cc(Br)c1[O-]	ZINC000409171459	570154983	/nfs/dbraw/zinc/15/49/83/570154983.db2.gz	BREBEVZKJJHCLP-XYOKQWHBSA-N	-2	3	477.336	3.393	40	10		JGCBHL
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c1C	ZINC000009263176	555037893	/nfs/dbraw/zinc/03/78/93/555037893.db2.gz	ZMLFPUMEXXYUEF-JYRVWZFOSA-N	-2	3	462.243	3.280	40	10		JGCBHL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c([O-])cc1O	ZINC000059426698	569603631	/nfs/dbraw/zinc/60/36/31/569603631.db2.gz	DYTFCRPTEFHBNP-VZUCSPMQSA-N	-2	3	484.633	3.022	40	10		JGCBHL
O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000408723402	570027486	/nfs/dbraw/zinc/02/74/86/570027486.db2.gz	UBJYOXIORBWGLE-YCRREMRBSA-N	-3	3	454.247	3.144	40	10		JGCBHL
CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(Br)c1[O-]	ZINC000408754199	570035081	/nfs/dbraw/zinc/03/50/81/570035081.db2.gz	IWWHQMGTDQABKD-ZSOIEALJSA-N	-2	3	477.336	3.393	40	10		JGCBHL
Cc1cccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)c1C	ZINC000408962059	570086241	/nfs/dbraw/zinc/08/62/41/570086241.db2.gz	GEJRKQUIOTZLIG-MDWZMJQESA-N	-2	3	478.311	3.445	40	10		JGCBHL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c(I)c2)C1=O	ZINC000408964937	570087096	/nfs/dbraw/zinc/08/70/96/570087096.db2.gz	UEBVENLRTPWPCU-UKTHLTGXSA-N	-2	3	462.243	3.226	40	10		JGCBHL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1[O-]	ZINC000016688233	520621779	/nfs/dbraw/zinc/62/17/79/520621779.db2.gz	PBYCHUJIHHCBGX-ZSOIEALJSA-N	-2	3	489.278	3.006	40	10		JGCBHL
Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)c1	ZINC000009323527	555096773	/nfs/dbraw/zinc/09/67/73/555096773.db2.gz	KCYXZGMCTCWZQJ-JYRVWZFOSA-N	-2	3	478.311	3.445	40	10		JGCBHL
O=C1[N-]C(=S)S/C1=C\c1cc(I)cc(I)c1[O-]	ZINC000013476299	555402770	/nfs/dbraw/zinc/40/27/70/555402770.db2.gz	MTXFHQBVVNDUTF-UQCOIBPSSA-N	-2	3	489.097	3.090	40	10		JGCBHL
COc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1[O-]	ZINC000032099685	556416169	/nfs/dbraw/zinc/41/61/69/556416169.db2.gz	NGOPJBFUHXSLQR-XGICHPGQSA-N	-2	3	470.650	3.120	40	10		JGCBHL
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc(I)c1[O-]	ZINC000032109831	556420281	/nfs/dbraw/zinc/42/02/81/556420281.db2.gz	IMPJQDWVMYJJKY-ZSOIEALJSA-N	-2	3	464.259	3.165	40	10		JGCBHL
CCc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)cc1	ZINC000408904063	570070321	/nfs/dbraw/zinc/07/03/21/570070321.db2.gz	DCCISXCJYLXDMS-NTEUORMPSA-N	-2	3	478.311	3.391	40	10		JGCBHL
Cc1cccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)c1	ZINC000408965620	570087408	/nfs/dbraw/zinc/08/74/08/570087408.db2.gz	WKZDXVNPLYKZEM-MDWZMJQESA-N	-2	3	464.284	3.137	40	10		JGCBHL
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)C1=O	ZINC000409247406	570184833	/nfs/dbraw/zinc/18/48/33/570184833.db2.gz	CAAXZPDVKIWAKE-XYOKQWHBSA-N	-2	3	461.268	3.228	40	10		JGCBHL
O=C1[N-]C(=S)S/C1=C/c1cc(I)cc(I)c1[O-]	ZINC000016383179	527056973	/nfs/dbraw/zinc/05/69/73/527056973.db2.gz	MTXFHQBVVNDUTF-FARCUNLSSA-N	-2	3	489.097	3.090	40	10		JGCBHL
O=C1[N-]C(=S)S/C1=C\c1cc(I)c([O-])c(I)c1	ZINC000009036122	554868802	/nfs/dbraw/zinc/86/88/02/554868802.db2.gz	UWZSTBUXXVVCKT-CLTKARDFSA-N	-2	3	489.097	3.090	40	10		JGCBHL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(I)c([O-])c(OC)c2)C1=O	ZINC000016162419	556127751	/nfs/dbraw/zinc/12/77/51/556127751.db2.gz	XNJAVNOJBMVIQQ-MDWZMJQESA-N	-2	3	492.269	3.234	40	10		JGCBHL