smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-c2cc(C(=O)[N-]NC(=O)c3ccc(C(=O)[O-])c(F)c3)n[nH]2)cc1C	ZINC000832905823	604833910	/nfs/dbraw/zinc/83/39/10/604833910.db2.gz	IVKIJRMGBGZCKO-UHFFFAOYSA-N	-2	1	396.378	2.606	20	50		GFGDML
O=C([O-])N[C@@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)c1ccccc1	ZINC000834128180	605619547	/nfs/dbraw/zinc/61/95/47/605619547.db2.gz	TVYDNXAZTGKHOH-AWEZNQCLSA-N	-2	1	379.775	2.639	20	50		GFGDML
C[C@@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl	ZINC000833833318	606034257	/nfs/dbraw/zinc/03/42/57/606034257.db2.gz	ZWLBFCIQFRQHFT-JDNHERCYSA-N	-2	1	388.251	2.971	20	50		GFGDML
CCc1ccc(-c2cc(C(=O)[N-]NC(=O)c3ccc(C(=O)[O-])c(F)c3)n[nH]2)cc1	ZINC000830229376	604832889	/nfs/dbraw/zinc/83/28/89/604832889.db2.gz	RMWRISGUWVAMGX-UHFFFAOYSA-N	-2	1	396.378	2.551	20	50		GFGDML
C[C@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)[C@@H]1CCCN(C(=O)[O-])C1	ZINC000824672398	604389577	/nfs/dbraw/zinc/38/95/77/604389577.db2.gz	XAYQHBXFQDZZQP-GHMZBOCLSA-N	-2	1	385.823	2.656	20	50		GFGDML
CCCc1c(C(=O)N[N-]C(=O)c2ccc(Cl)cc2F)[nH]c(C)c1C(=O)[O-]	ZINC000829556140	601293288	/nfs/dbraw/zinc/29/32/88/601293288.db2.gz	JOPBEJUQUZOGIZ-UHFFFAOYSA-N	-2	1	381.791	2.841	20	50		GFGDML
O=C([O-])N[C@@H]1CCCCCC1=NNC(=O)c1cc(Br)ccc1[O-]	ZINC000834186889	606081309	/nfs/dbraw/zinc/08/13/09/606081309.db2.gz	VTQXUSMSPDFNLP-LLVKDONJSA-N	-2	1	384.230	2.841	20	50		GFGDML
O=C(CCc1ccccc1O)[N-][N-]S(=O)(=O)c1cc(Cl)sc1Cl	ZINC000106008423	655100650	/nfs/dbraw/zinc/10/06/50/655100650.db2.gz	ZYJFJLBEYVDRSK-UHFFFAOYSA-N	-2	1	395.289	2.703	20	50		GFGDML
Cc1nc(-c2ccccc2)sc1C(=O)[N-]NC(=O)c1c(C)[nH]c(C(=O)[O-])c1C	ZINC000832992865	604267653	/nfs/dbraw/zinc/26/76/53/604267653.db2.gz	YWQYGWFXJUBISC-UHFFFAOYSA-N	-2	1	398.444	2.836	20	50		GFGDML
Cc1ccc(C(=O)N[N-]C(=O)c2cc(-c3ccccc3)[nH]n2)cc1NC(=O)[O-]	ZINC000830225706	603435768	/nfs/dbraw/zinc/43/57/68/603435768.db2.gz	URVPIHGMLMYQIP-UHFFFAOYSA-N	-2	1	379.376	2.550	20	50		GFGDML
O=C([O-])N1CCC2(C[C@H]2C(=O)N[N-]C(=O)c2c(Cl)cccc2Cl)CC1	ZINC000831736369	603497854	/nfs/dbraw/zinc/49/78/54/603497854.db2.gz	KJYNGYIWDNTCFG-VIFPVBQESA-N	-2	1	386.235	2.535	20	50		GFGDML
Cc1ccc(-c2cc(C(=O)[N-]NC(=O)c3ccc(NC(=O)[O-])cc3)n[nH]2)cc1C	ZINC000832905592	604280058	/nfs/dbraw/zinc/28/00/58/604280058.db2.gz	CWXUVKTYHRPZRC-UHFFFAOYSA-N	-2	1	393.403	2.858	20	50		GFGDML
Cc1cc(C(=O)N[N-]C(=O)c2cc(-c3ccccc3)[nH]n2)ccc1NC(=O)[O-]	ZINC000829962281	605804447	/nfs/dbraw/zinc/80/44/47/605804447.db2.gz	ZVUGMOFCLCFVLD-UHFFFAOYSA-N	-2	1	379.376	2.550	20	50		GFGDML
C[C@@]1(NC(=O)[O-])CCCC[C@H]1C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl	ZINC000833833320	606033804	/nfs/dbraw/zinc/03/38/04/606033804.db2.gz	ZWLBFCIQFRQHFT-XXFAHNHDSA-N	-2	1	388.251	2.971	20	50		GFGDML
O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1cc2ccccc2cc1[O-]	ZINC000826445757	608573728	/nfs/dbraw/zinc/57/37/28/608573728.db2.gz	IQTKDXMUMBZMSQ-UHFFFAOYSA-N	-2	1	381.783	2.531	20	50		GFGDML
Cc1cc(C(=O)N[N-]C(=O)c2cc(-c3cccs3)[nH]n2)ccc1NC(=O)[O-]	ZINC000829961176	605811331	/nfs/dbraw/zinc/81/13/31/605811331.db2.gz	AUSKMXOMMUVGOU-UHFFFAOYSA-N	-2	1	385.405	2.611	20	50		GFGDML
Cc1ccc(-c2cc(C(=O)[N-]NC(=O)c3ccc(C)c(NC(=O)[O-])c3)n[nH]2)cc1	ZINC000830148751	603483838	/nfs/dbraw/zinc/48/38/38/603483838.db2.gz	IRAXAZLTUCWCSH-UHFFFAOYSA-N	-2	1	393.403	2.858	20	50		GFGDML
O=C([O-])c1ccc(C(=O)N[N-]C(=O)c2cc(F)ccc2Br)cc1F	ZINC000833149245	604820580	/nfs/dbraw/zinc/82/05/80/604820580.db2.gz	KECHSTQNFPWYGK-UHFFFAOYSA-N	-2	1	399.147	2.500	20	50		GFGDML
Cc1ccc(C(=O)[O-])cc1NC(=O)N[N-]C(=O)c1cc(-c2ccc(F)cc2)[nH]n1	ZINC000832914686	602236067	/nfs/dbraw/zinc/23/60/67/602236067.db2.gz	DQFZIHDQLDXVFQ-UHFFFAOYSA-N	-2	1	397.366	2.689	20	50		GFGDML
O=C([O-])N[C@H]1CCCCCC1=NNC(=O)c1cc(Br)ccc1[O-]	ZINC000834186890	606081505	/nfs/dbraw/zinc/08/15/05/606081505.db2.gz	VTQXUSMSPDFNLP-NSHDSACASA-N	-2	1	384.230	2.841	20	50		GFGDML
O=C([O-])N(CC(=O)N[N-]C(=O)c1c(Cl)cccc1Cl)c1ccccc1	ZINC000831450784	605293529	/nfs/dbraw/zinc/29/35/29/605293529.db2.gz	IVSXFURGSOKSRX-UHFFFAOYSA-N	-2	1	382.203	2.939	20	50		GFGDML
O=C([O-])c1cn(CC(=O)N[N-]C(=O)c2ccc(Cl)cc2F)c2ccccc12	ZINC000833120455	601272212	/nfs/dbraw/zinc/27/22/12/601272212.db2.gz	XGVKQLRGXXJRQM-UHFFFAOYSA-N	-2	1	389.770	2.593	20	50		GFGDML
C[C@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)C1CCN(C(=O)[O-])CC1	ZINC000824670940	604885706	/nfs/dbraw/zinc/88/57/06/604885706.db2.gz	BVBFXPPSHDSMFZ-SNVBAGLBSA-N	-2	1	385.823	2.656	20	50		GFGDML
C[C@H](C(=O)N[N-]C(=O)c1ccc(Cl)cc1F)[C@@H](NC(=O)[O-])c1ccccc1	ZINC000823703910	603512903	/nfs/dbraw/zinc/51/29/03/603512903.db2.gz	QJDXABXFZUJGSP-ZUZCIYMTSA-N	-2	1	393.802	2.885	20	50		GFGDML
C[C@@H](C(=O)N[N-]C(=O)c1ccc(Cl)cc1F)[C@H](NC(=O)[O-])c1ccccc1	ZINC000823703901	603512835	/nfs/dbraw/zinc/51/28/35/603512835.db2.gz	QJDXABXFZUJGSP-BMIGLBTASA-N	-2	1	393.802	2.885	20	50		GFGDML
Cc1ccc(C(=O)[O-])cc1NC(=O)N[N-]C(=O)c1cc(-c2cccs2)[nH]n1	ZINC000832916296	602236166	/nfs/dbraw/zinc/23/61/66/602236166.db2.gz	VHPUURGWCUPADD-UHFFFAOYSA-N	-2	1	385.405	2.611	20	50		GFGDML
CCc1ccc(-c2cc(C(=O)[N-]NC(=O)c3cccc(NC(=O)[O-])c3)n[nH]2)cc1	ZINC000830228957	604281026	/nfs/dbraw/zinc/28/10/26/604281026.db2.gz	JPTUPQPYEPRHKL-UHFFFAOYSA-N	-2	1	393.403	2.804	20	50		GFGDML
COc1cc(Cl)c(S(=O)(=O)[N-][N-]C(=O)CCc2ccco2)cc1Cl	ZINC000105591681	655095624	/nfs/dbraw/zinc/09/56/24/655095624.db2.gz	ZLOVPGPDKOGCHN-UHFFFAOYSA-N	-2	1	393.248	2.537	20	50		GFGDML
Cc1ccc(C)c(-c2cc(C(=O)[N-]NC(=O)c3ccc(C(=O)[O-])s3)n[nH]2)c1	ZINC000832924094	604281438	/nfs/dbraw/zinc/28/14/38/604281438.db2.gz	GBCATUOGWWXOON-UHFFFAOYSA-N	-2	1	384.417	2.528	20	50		GFGDML
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(CCCl)cc2)cc([N+](=O)[O-])c1	ZINC000833301292	600691125	/nfs/dbraw/zinc/69/11/25/600691125.db2.gz	VQIOGNYCISZUOJ-UHFFFAOYSA-N	-2	1	384.797	2.875	20	50		GFGDML
O=C([O-])N[C@@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)Cc1ccccc1	ZINC000832106345	603476217	/nfs/dbraw/zinc/47/62/17/603476217.db2.gz	XLMRZGMTGQTKPU-CYBMUJFWSA-N	-2	1	393.802	2.509	20	50		GFGDML
O=C([O-])N[C@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)Cc1ccccc1	ZINC000832106346	603476568	/nfs/dbraw/zinc/47/65/68/603476568.db2.gz	XLMRZGMTGQTKPU-ZDUSSCGKSA-N	-2	1	393.802	2.509	20	50		GFGDML
Cc1ccc(-c2cc(C(=O)[N-]NC(=O)c3ccccc3NC(=O)[O-])n[nH]2)cc1	ZINC000832906053	604891915	/nfs/dbraw/zinc/89/19/15/604891915.db2.gz	OYUPNCGAKLMGAU-UHFFFAOYSA-N	-2	1	379.376	2.550	20	50		GFGDML
CC(C)(C)OC(=O)Nc1ccc(C(=O)NNc2ccc(C(=O)[O-])cn2)c([O-])c1	ZINC000833443248	604915884	/nfs/dbraw/zinc/91/58/84/604915884.db2.gz	PZUZNHFJBKGJLZ-UHFFFAOYSA-N	-2	1	388.380	2.589	20	50		GFGDML
Cc1cc(C(=O)N[N-]C(=O)c2ccc(Cl)cc2F)cc(C)c1OCC(=O)[O-]	ZINC000832864573	601618675	/nfs/dbraw/zinc/61/86/75/601618675.db2.gz	NYOZQHFVXVRHRV-UHFFFAOYSA-N	-2	1	394.786	2.634	20	50		GFGDML
C[C@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl	ZINC000833833315	606033910	/nfs/dbraw/zinc/03/39/10/606033910.db2.gz	ZWLBFCIQFRQHFT-ABKXIKBNSA-N	-2	1	388.251	2.971	20	50		GFGDML
CC(C[C@H]1CCCN1C(=O)[O-])=NNC(=O)c1cc(Br)ccc1[O-]	ZINC000824760535	605466054	/nfs/dbraw/zinc/46/60/54/605466054.db2.gz	VWGMILVYWSZCJC-LLVKDONJSA-N	-2	1	384.230	2.793	20	50		GFGDML
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(CCCl)cc2)cc1C(=O)[O-]	ZINC000831435031	600689390	/nfs/dbraw/zinc/68/93/90/600689390.db2.gz	LIHQZYMWFLOHER-UHFFFAOYSA-N	-2	1	397.836	2.754	20	50		GFGDML
CCc1ccc(-c2cc(C(=O)[N-]NC(=O)c3ccc(NC(=O)[O-])cc3)n[nH]2)cc1	ZINC000830229388	604280868	/nfs/dbraw/zinc/28/08/68/604280868.db2.gz	SAFWNMHRGLQPHG-UHFFFAOYSA-N	-2	1	393.403	2.804	20	50		GFGDML
C[C@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)[C@H]1CCCN(C(=O)[O-])C1	ZINC000824672400	604389773	/nfs/dbraw/zinc/38/97/73/604389773.db2.gz	XAYQHBXFQDZZQP-MNOVXSKESA-N	-2	1	385.823	2.656	20	50		GFGDML
CC(C[C@@H]1CCCN1C(=O)[O-])=NNC(=O)c1cc(Br)ccc1[O-]	ZINC000824760537	605465853	/nfs/dbraw/zinc/46/58/53/605465853.db2.gz	VWGMILVYWSZCJC-NSHDSACASA-N	-2	1	384.230	2.793	20	50		GFGDML
Cc1ccc(C)c(-c2cc(C(=O)[N-]NC(=O)c3ccc(C(=O)[O-])c(F)c3)n[nH]2)c1	ZINC000832923737	604833826	/nfs/dbraw/zinc/83/38/26/604833826.db2.gz	CCFUFJINKITSHE-UHFFFAOYSA-N	-2	1	396.378	2.606	20	50		GFGDML
C[C@]1(NC(=O)[O-])CCCC[C@H]1C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl	ZINC000833833316	606034034	/nfs/dbraw/zinc/03/40/34/606034034.db2.gz	ZWLBFCIQFRQHFT-FVMDXXJSSA-N	-2	1	388.251	2.971	20	50		GFGDML
C[C@@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)C1CCN(C(=O)[O-])CC1	ZINC000824670939	604885626	/nfs/dbraw/zinc/88/56/26/604885626.db2.gz	BVBFXPPSHDSMFZ-JTQLQIEISA-N	-2	1	385.823	2.656	20	50		GFGDML
C[C@@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)[C@H]1CCCN(C(=O)[O-])C1	ZINC000824672402	604389675	/nfs/dbraw/zinc/38/96/75/604389675.db2.gz	XAYQHBXFQDZZQP-QWRGUYRKSA-N	-2	1	385.823	2.656	20	50		GFGDML
Cc1ccc(-c2cc(C(=O)[N-]NC(=O)c3ccc(C(=O)[O-])s3)n[nH]2)cc1C	ZINC000832905628	604280175	/nfs/dbraw/zinc/28/01/75/604280175.db2.gz	DSRHHNXRJCYJBG-UHFFFAOYSA-N	-2	1	384.417	2.528	20	50		GFGDML
C[C@@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)[C@@H]1CCCN(C(=O)[O-])C1	ZINC000824672404	604389748	/nfs/dbraw/zinc/38/97/48/604389748.db2.gz	XAYQHBXFQDZZQP-WDEREUQCSA-N	-2	1	385.823	2.656	20	50		GFGDML
O=C([O-])N1CCC2(C[C@@H]2C(=O)N[N-]C(=O)c2c(Cl)cccc2Cl)CC1	ZINC000831736367	603497982	/nfs/dbraw/zinc/49/79/82/603497982.db2.gz	KJYNGYIWDNTCFG-SECBINFHSA-N	-2	1	386.235	2.535	20	50		GFGDML
Cc1ccc(C)c(-c2cc(C(=O)[N-]NC(=O)c3ccc(NC(=O)[O-])cc3)n[nH]2)c1	ZINC000832923749	604281375	/nfs/dbraw/zinc/28/13/75/604281375.db2.gz	CQCSYTHNFHCKJP-UHFFFAOYSA-N	-2	1	393.403	2.858	20	50		GFGDML
Cc1ccc(-c2cc(C(=O)[N-]NC(=O)c3cccc(NC(=O)[O-])c3)n[nH]2)cc1C	ZINC000832906165	604281875	/nfs/dbraw/zinc/28/18/75/604281875.db2.gz	RQIBVAZMCBSGTB-UHFFFAOYSA-N	-2	1	393.403	2.858	20	50		GFGDML
COc1cc(C)[n-]c(=NNC(=O)c2cc(NC(=O)[O-])cc(C(F)(F)F)c2)n1	ZINC000831972430	602025197	/nfs/dbraw/zinc/02/51/97/602025197.db2.gz	KLZKVOPRDOGUPL-UHFFFAOYSA-N	-2	1	385.302	2.659	20	50		GFGDML
O=C([O-])Nc1ccc(CCNC(=O)N[N-]C(=O)c2ccc(Cl)cc2F)cc1	ZINC000833287075	601304333	/nfs/dbraw/zinc/30/43/33/601304333.db2.gz	DQOWGDXHFQKREU-UHFFFAOYSA-N	-2	1	394.790	2.756	20	50		GFGDML
C[C@@H](C(=O)N[N-]C(=O)c1ccc(Cl)cc1F)[C@@H](NC(=O)[O-])c1ccccc1	ZINC000823703908	603512770	/nfs/dbraw/zinc/51/27/70/603512770.db2.gz	QJDXABXFZUJGSP-MEBBXXQBSA-N	-2	1	393.802	2.885	20	50		GFGDML
Cc1nc(-c2ccccc2)sc1C(=O)[N-]NC(=O)[C@@H](NC(=O)[O-])C(C)(C)C	ZINC000830698702	605579683	/nfs/dbraw/zinc/57/96/83/605579683.db2.gz	PGNLPBORCNUDAI-CYBMUJFWSA-N	-2	1	390.465	2.562	20	50		GFGDML
O=C([O-])N[C@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)c1ccccc1	ZINC000834128183	605619378	/nfs/dbraw/zinc/61/93/78/605619378.db2.gz	TVYDNXAZTGKHOH-CQSZACIVSA-N	-2	1	379.775	2.639	20	50		GFGDML
Cc1ccc(C(=O)N[N-]C(=O)c2cc(-c3cccs3)[nH]n2)cc1NC(=O)[O-]	ZINC000830225778	604925049	/nfs/dbraw/zinc/92/50/49/604925049.db2.gz	XNKJNLIOTWPMCD-UHFFFAOYSA-N	-2	1	385.405	2.611	20	50		GFGDML
O=C([O-])N1[C@@H]2CC[C@H]1CC(CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)C2	ZINC000831308502	603954105	/nfs/dbraw/zinc/95/41/05/603954105.db2.gz	UBVNUIWMLPBKFS-CLYYMRHHSA-N	-2	1	383.807	2.551	20	50		GFGDML
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(CCCl)cc2)ccc1C(=O)[O-]	ZINC000831328225	600689614	/nfs/dbraw/zinc/68/96/14/600689614.db2.gz	TWNFAEUBOTXDHI-UHFFFAOYSA-N	-2	1	397.836	2.754	20	50		GFGDML
C[C@H](C(=O)N[N-]C(=O)c1ccc(Cl)cc1F)[C@H](NC(=O)[O-])c1ccccc1	ZINC000823703905	603513370	/nfs/dbraw/zinc/51/33/70/603513370.db2.gz	QJDXABXFZUJGSP-BONVTDFDSA-N	-2	1	393.802	2.885	20	50		GFGDML
O=C([O-])Nc1ccccc1CC(=O)NNC(=O)c1cc2ccccc2cc1[O-]	ZINC000834271972	606098343	/nfs/dbraw/zinc/09/83/43/606098343.db2.gz	HILOGAJBHXNGJT-UHFFFAOYSA-N	-2	1	379.372	2.639	20	50		GFGDML
Cc1ccc(C)c(-c2cc(C(=O)[N-]NC(=O)c3cccc(NC(=O)[O-])c3)n[nH]2)c1	ZINC000832925332	604281710	/nfs/dbraw/zinc/28/17/10/604281710.db2.gz	UYMZEISKAHMXBN-UHFFFAOYSA-N	-2	1	393.403	2.858	20	50		GFGDML