smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(N[C@@H]1CCN([O-])C1=O)c1cnc(I)c([O-])c1	ZINC001298424790	866113235	/nfs/dbraw/zinc/11/32/35/866113235.db2.gz	GIBCHZDFSNWZHL-ZCFIWIBFSA-N	-2	3	363.111	0.112	10	30		FCEEHL
C[C@](CCF)(NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000851620084	671450771	/nfs/dbraw/zinc/45/07/71/671450771.db2.gz	BXJJFZQVFRPCON-CQSZACIVSA-N	-2	3	357.363	0.044	10	30		FCEEHL
N#Cc1ccc(S(=O)(=O)[N-][C@H](CN2CCCCC2)C(=O)[O-])c(F)c1	ZINC000548540329	490501954	/nfs/dbraw/zinc/50/19/54/490501954.db2.gz	JPZRMUPPZGKMMX-CYBMUJFWSA-N	-2	3	355.391	0.915	10	30		FCEEHL
N#Cc1c(Br)cccc1S(=O)(=O)[N-]CCc1nc(=O)o[n-]1	ZINC000574728624	491516385	/nfs/dbraw/zinc/51/63/85/491516385.db2.gz	OWGAEPNQXUXFJJ-UHFFFAOYSA-N	-2	3	373.188	0.518	10	30		FCEEHL
CO[C@@H](C)CS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000764205755	667977431	/nfs/dbraw/zinc/97/74/31/667977431.db2.gz	DFUNIXVTRLYCQU-VIFPVBQESA-N	-2	3	355.416	0.689	10	30		FCEEHL
CSc1[n-]c(=O)c(C(=O)N[C@@H]2CCN(c3cc(=O)[n-]cn3)C2)cc1C#N	ZINC001653310346	1291334785	/nfs/dbraw/zinc/33/47/85/1291334785.db2.gz	QDIOUFFRLCALRS-SNVBAGLBSA-N	-2	3	372.410	0.885	10	30		FCEEHL
CC#CC[C@H]([N-]S(=O)(=O)c1ccc(CCNC(=O)OC)s1)C(=O)[O-]	ZINC000276272557	488784093	/nfs/dbraw/zinc/78/40/93/488784093.db2.gz	VBVXYALMNYWTCP-NSHDSACASA-N	-2	3	374.440	0.792	10	30		FCEEHL
C[C@@H]1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@H]1C(=O)[O-]	ZINC000843336068	670799685	/nfs/dbraw/zinc/79/96/85/670799685.db2.gz	UEYYJEKBSKOCDM-ZYHUDNBSSA-N	-2	3	365.411	0.294	10	30		FCEEHL
CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(CCNC(=O)OC)s1)C(=O)[O-]	ZINC000276272554	488783984	/nfs/dbraw/zinc/78/39/84/488783984.db2.gz	VBVXYALMNYWTCP-LLVKDONJSA-N	-2	3	374.440	0.792	10	30		FCEEHL
O=C([O-])[C@@H]1CC[C@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC000842785319	670731967	/nfs/dbraw/zinc/73/19/67/670731967.db2.gz	HERAPDXOYRKDTF-ZJUUUORDSA-N	-2	3	351.384	0.095	10	30		FCEEHL
COC(=O)Cc1nnc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)[n-]1	ZINC000460529654	489871019	/nfs/dbraw/zinc/87/10/19/489871019.db2.gz	FSGBNBZEZSLSAA-UHFFFAOYSA-N	-2	3	355.763	0.846	10	30		FCEEHL
C=CC[C@@H](CO)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000542703857	490905053	/nfs/dbraw/zinc/90/50/53/490905053.db2.gz	ZUYYITYIKOGCNI-JTQLQIEISA-N	-2	3	352.409	0.413	10	30		FCEEHL
CC(=O)c1ccc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)cc1[O-]	ZINC001607497023	1288719322	/nfs/dbraw/zinc/71/93/22/1288719322.db2.gz	AEIYMEDWYKTXHF-UHFFFAOYSA-N	-2	3	354.322	0.426	10	30		FCEEHL
N#Cc1ccc(S(=O)(=O)[N-]Cc2cn(CC(=O)[O-])nn2)c(Cl)c1	ZINC000391240025	490140699	/nfs/dbraw/zinc/14/06/99/490140699.db2.gz	YZFMTZXGPRDTDW-UHFFFAOYSA-N	-2	3	355.763	0.366	10	30		FCEEHL
O=C([O-])C12CCC(CC1)N2C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000864190159	672179003	/nfs/dbraw/zinc/17/90/03/672179003.db2.gz	VZNJRPGAUBQJLK-UHFFFAOYSA-N	-2	3	363.395	0.333	10	30		FCEEHL
O=C(N[C@H]1CCN([O-])C1=O)c1cnc(I)c([O-])c1	ZINC001298424787	866112835	/nfs/dbraw/zinc/11/28/35/866112835.db2.gz	GIBCHZDFSNWZHL-LURJTMIESA-N	-2	3	363.111	0.112	10	30		FCEEHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H]2COC[C@]2(C(=O)[O-])C1	ZINC000595283852	491912540	/nfs/dbraw/zinc/91/25/40/491912540.db2.gz	YDQMWRNXBIOUFR-KZULUSFZSA-N	-2	3	359.382	0.768	10	30		FCEEHL
C[C@@]1(C(=O)[O-])CCCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000823338574	669336689	/nfs/dbraw/zinc/33/66/89/669336689.db2.gz	SEDFMWVNDKGBNC-HNNXBMFYSA-N	-2	3	351.384	0.191	10	30		FCEEHL
O=C([O-])C[C@@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CC1	ZINC000851620450	671450765	/nfs/dbraw/zinc/45/07/65/671450765.db2.gz	ODUSJFISXQGRPQ-NSHDSACASA-N	-2	3	365.411	0.342	10	30		FCEEHL
N#Cc1ccc(S(=O)(=O)[N-][C@H](Cc2c[nH]cn2)C(=O)[O-])c(Cl)c1	ZINC000321588646	488901501	/nfs/dbraw/zinc/90/15/01/488901501.db2.gz	CUZAHRJYYFITOV-LLVKDONJSA-N	-2	3	354.775	0.909	10	30		FCEEHL
Cc1c(C#N)c([N-]C(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)nn1C	ZINC000592646867	547361616	/nfs/dbraw/zinc/36/16/16/547361616.db2.gz	NIYLBGQDLPOADA-UHFFFAOYSA-N	-2	3	365.415	1.522	10	30		FCEEHL
C[C@@H]1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@@H]1C(=O)[O-]	ZINC000843336067	670799968	/nfs/dbraw/zinc/79/99/68/670799968.db2.gz	UEYYJEKBSKOCDM-PWSUYJOCSA-N	-2	3	365.411	0.294	10	30		FCEEHL
N#Cc1c(Cl)cccc1S(=O)(=O)[N-]Cc1cn(CC(=O)[O-])nn1	ZINC000548238609	490447583	/nfs/dbraw/zinc/44/75/83/490447583.db2.gz	LKACXUFRTHSXNY-UHFFFAOYSA-N	-2	3	355.763	0.366	10	30		FCEEHL
N#Cc1sccc1S(=O)(=O)[N-]CCCCn1cc(C(=O)[O-])nn1	ZINC000593271532	546964450	/nfs/dbraw/zinc/96/44/50/546964450.db2.gz	HVRALELDLFIEHR-UHFFFAOYSA-N	-2	3	355.401	0.668	10	30		FCEEHL
C[C@@](CCF)(NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000851620083	671450735	/nfs/dbraw/zinc/45/07/35/671450735.db2.gz	BXJJFZQVFRPCON-AWEZNQCLSA-N	-2	3	357.363	0.044	10	30		FCEEHL
O=C([O-])C[C@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CC1	ZINC000851620449	671450753	/nfs/dbraw/zinc/45/07/53/671450753.db2.gz	ODUSJFISXQGRPQ-LLVKDONJSA-N	-2	3	365.411	0.342	10	30		FCEEHL
C[C@]1(C(=O)[O-])CCCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000823338575	669336886	/nfs/dbraw/zinc/33/68/86/669336886.db2.gz	SEDFMWVNDKGBNC-OAHLLOKOSA-N	-2	3	351.384	0.191	10	30		FCEEHL
O=C([O-])[C@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCC1	ZINC000852961822	671534349	/nfs/dbraw/zinc/53/43/49/671534349.db2.gz	VBOJNAPTYFFRBM-GFCCVEGCSA-N	-2	3	365.411	0.342	10	30		FCEEHL
N#Cc1ccc(S(=O)(=O)[N-]CCc2nc(=O)o[n-]2)c(C(F)(F)F)c1	ZINC000290184949	489120261	/nfs/dbraw/zinc/12/02/61/489120261.db2.gz	RHMIVGDLMDIOLT-UHFFFAOYSA-N	-2	3	362.289	0.774	10	30		FCEEHL
C=CCOC[C@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)[O-]	ZINC000583140541	491838922	/nfs/dbraw/zinc/83/89/22/491838922.db2.gz	BIMWSAGBGFPUFF-JTQLQIEISA-N	-2	3	363.413	0.024	10	30		FCEEHL
Cc1cc(C)n(C[C@H]([N-]S(=O)(=O)c2ccsc2C#N)C(=O)[O-])n1	ZINC000593262042	546964728	/nfs/dbraw/zinc/96/47/28/546964728.db2.gz	LTHGPLZYORCSON-JTQLQIEISA-N	-2	3	354.413	0.865	10	30		FCEEHL
N#Cc1cn(CC(=O)Nc2cc(Br)ccc2[O-])c(=O)[n-]c1=O	ZINC001295978062	865932026	/nfs/dbraw/zinc/93/20/26/865932026.db2.gz	AFRSOVCSTMBDLY-UHFFFAOYSA-N	-2	3	365.143	0.927	10	30		FCEEHL
C#CCN(C1CCN(C)CC1)S(=O)(=O)c1cc(C(=O)[O-])ccc1[O-]	ZINC000907105731	666096160	/nfs/dbraw/zinc/09/61/60/666096160.db2.gz	LNHMYPHLQOIRSE-UHFFFAOYSA-N	-2	3	352.412	0.809	10	30		FCEEHL
C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCN([O-])C3=O)cc2[n-]c1=S	ZINC000816696503	669972591	/nfs/dbraw/zinc/97/25/91/669972591.db2.gz	ZMZCALCWLJNQOJ-NSHDSACASA-N	-2	3	360.395	0.591	10	30		FCEEHL
Cn1cc(C[C@H](C[N-]S(=O)(=O)c2ccsc2C#N)C(=O)[O-])cn1	ZINC000593266400	546964950	/nfs/dbraw/zinc/96/49/50/546964950.db2.gz	YROAUZDEPLYJMD-SNVBAGLBSA-N	-2	3	354.413	0.575	10	30		FCEEHL
C=CC[C@H](CO)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000542703858	490904904	/nfs/dbraw/zinc/90/49/04/490904904.db2.gz	ZUYYITYIKOGCNI-SNVBAGLBSA-N	-2	3	352.409	0.413	10	30		FCEEHL
C=CCOCC[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000679476094	493682541	/nfs/dbraw/zinc/68/25/41/493682541.db2.gz	KQKXSKMEWGBOBG-UHFFFAOYSA-N	-2	3	352.409	0.678	10	30		FCEEHL
Cn1cc(C[C@@H](C[N-]S(=O)(=O)c2ccsc2C#N)C(=O)[O-])cn1	ZINC000593266385	546964468	/nfs/dbraw/zinc/96/44/68/546964468.db2.gz	YROAUZDEPLYJMD-JTQLQIEISA-N	-2	3	354.413	0.575	10	30		FCEEHL
C[C@@H]1CC[C@H](C(=O)[O-])N1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000846712104	671139660	/nfs/dbraw/zinc/13/96/60/671139660.db2.gz	FZCKHKXDJKPBCY-MWLCHTKSSA-N	-2	3	351.384	0.189	10	30		FCEEHL
C=C(Cl)C[C@H](NC(=O)c1cc(S(=O)(=O)[N-]C)oc1C)C(=O)[O-]	ZINC000864186042	672178636	/nfs/dbraw/zinc/17/86/36/672178636.db2.gz	HRBDYAJEBBJOAF-VIFPVBQESA-N	-2	3	350.780	0.822	10	30		FCEEHL
CO[C@H](C)CS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000764205754	667977462	/nfs/dbraw/zinc/97/74/62/667977462.db2.gz	DFUNIXVTRLYCQU-SECBINFHSA-N	-2	3	355.416	0.689	10	30		FCEEHL
C[C@@H](CC#N)C(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000850900654	671416335	/nfs/dbraw/zinc/41/63/35/671416335.db2.gz	FWANFZRNZQLLHI-QMMMGPOBSA-N	-2	3	363.392	0.552	10	30		FCEEHL
C[C@H](CC#N)C(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000850900653	671416356	/nfs/dbraw/zinc/41/63/56/671416356.db2.gz	FWANFZRNZQLLHI-MRVPVSSYSA-N	-2	3	363.392	0.552	10	30		FCEEHL
CC#CCS(=O)(=O)c1cccc(C(=O)NCc2nc([O-])cc(=O)[n-]2)c1	ZINC001585949856	1282260580	/nfs/dbraw/zinc/26/05/80/1282260580.db2.gz	HYXGLAUNUISURM-UHFFFAOYSA-N	-2	3	361.379	0.615	10	30		FCEEHL
C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1	ZINC000560493163	491542233	/nfs/dbraw/zinc/54/22/33/491542233.db2.gz	XGTJOZTXYKDXGD-VIFPVBQESA-N	-2	3	365.404	0.927	10	30		FCEEHL
C=C(Cl)C[C@@H](NC(=O)c1cc(S(=O)(=O)[N-]C)oc1C)C(=O)[O-]	ZINC000864186041	672178607	/nfs/dbraw/zinc/17/86/07/672178607.db2.gz	HRBDYAJEBBJOAF-SECBINFHSA-N	-2	3	350.780	0.822	10	30		FCEEHL
C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCN([O-])C3=O)cc2[n-]c1=S	ZINC000816696502	669972408	/nfs/dbraw/zinc/97/24/08/669972408.db2.gz	ZMZCALCWLJNQOJ-LLVKDONJSA-N	-2	3	360.395	0.591	10	30		FCEEHL
COc1cc(CN=Nc2n[n-]c(SCC(N)=O)n2)c([N+](=O)[O-])cc1[O-]	ZINC000020227997	521996332	/nfs/dbraw/zinc/99/63/32/521996332.db2.gz	DYYKQZKPZDZKCA-LNKIKWGQSA-N	-2	3	367.347	0.451	10	30		FCEEHL
Cc1cc(C)n(C[C@@H]([N-]S(=O)(=O)c2ccsc2C#N)C(=O)[O-])n1	ZINC000593262044	546964687	/nfs/dbraw/zinc/96/46/87/546964687.db2.gz	LTHGPLZYORCSON-SNVBAGLBSA-N	-2	3	354.413	0.865	10	30		FCEEHL
N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])c1	ZINC000321271210	488900824	/nfs/dbraw/zinc/90/08/24/488900824.db2.gz	MNLAMPSMDSIIOI-NSHDSACASA-N	-2	3	354.775	0.909	10	30		FCEEHL
C=CCOC[C@@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)[O-]	ZINC000583140542	491838821	/nfs/dbraw/zinc/83/88/21/491838821.db2.gz	BIMWSAGBGFPUFF-SNVBAGLBSA-N	-2	3	363.413	0.024	10	30		FCEEHL
CSc1[n-]c(=O)c(C(=O)N[C@H]2CCN(c3cc(=O)[n-]cn3)C2)cc1C#N	ZINC001653310345	1291334387	/nfs/dbraw/zinc/33/43/87/1291334387.db2.gz	QDIOUFFRLCALRS-JTQLQIEISA-N	-2	3	372.410	0.885	10	30		FCEEHL
N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H](Cc2c[nH]cn2)C(=O)[O-])c1	ZINC000321271208	488901047	/nfs/dbraw/zinc/90/10/47/488901047.db2.gz	MNLAMPSMDSIIOI-LLVKDONJSA-N	-2	3	354.775	0.909	10	30		FCEEHL
O=C([O-])[C@@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCC1	ZINC000852961823	671534406	/nfs/dbraw/zinc/53/44/06/671534406.db2.gz	VBOJNAPTYFFRBM-LBPRGKRZSA-N	-2	3	365.411	0.342	10	30		FCEEHL
N#Cc1ccc(S(=O)(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])c(Cl)c1	ZINC000321588649	488901546	/nfs/dbraw/zinc/90/15/46/488901546.db2.gz	CUZAHRJYYFITOV-NSHDSACASA-N	-2	3	354.775	0.909	10	30		FCEEHL
N#Cc1ccc(Cl)c(S(=O)(=O)[N-]Cc2cn(CC(=O)[O-])nn2)c1	ZINC000322088470	488902401	/nfs/dbraw/zinc/90/24/01/488902401.db2.gz	QFJZVBFIHYHGSX-UHFFFAOYSA-N	-2	3	355.763	0.366	10	30		FCEEHL
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CN2CCCCC2)C(=O)[O-])c(F)c1	ZINC000548540330	490502004	/nfs/dbraw/zinc/50/20/04/490502004.db2.gz	JPZRMUPPZGKMMX-ZDUSSCGKSA-N	-2	3	355.391	0.915	10	30		FCEEHL
C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1	ZINC000560493162	491542227	/nfs/dbraw/zinc/54/22/27/491542227.db2.gz	XGTJOZTXYKDXGD-SECBINFHSA-N	-2	3	365.404	0.927	10	30		FCEEHL