smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1c(C)ccc2c([O-])c3c(cc21)C(=O)c1c2c(cc([O-])c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O	ZINC000003954155	561690833	/nfs/dbraw/zinc/69/08/33/561690833.db2.gz	OBRZWGUUEBAZNK-KTDBXEOASA-N	-2	3	563.559	2.127	1	10		KECFHL
CC1=NC(=NNc2cc(CP(=O)([O-])[O-])cc(CP(=O)([O-])[O-])c2)C(COP(=O)([O-])[O-])=C(C=O)C1=O	ZINC000027332263	561855231	/nfs/dbraw/zinc/85/52/31/561855231.db2.gz	DIMZYCRRNRYPOZ-VHEBQXMUSA-N	-6	3	539.267	2.288	1	10		KECFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(=O)[N-]C4=O)cc3)CC2)ccc1[O-]	ZINC000028091051	561899921	/nfs/dbraw/zinc/89/99/21/561899921.db2.gz	YMUVEBMQVDDYQI-QPLWNTGLSA-N	-2	3	532.644	2.380	1	10		KECFHL
CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(=O)[N-]C4=O)cc3)CC2)ccc1[O-]	ZINC000028091058	561899943	/nfs/dbraw/zinc/89/99/43/561899943.db2.gz	YMUVEBMQVDDYQI-ZUVVCWCJSA-N	-2	3	532.644	2.380	1	10		KECFHL
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000028232750	561909343	/nfs/dbraw/zinc/90/93/43/561909343.db2.gz	ZOCKGBMQLCSHFP-JROIKEAHSA-N	-2	3	723.650	2.462	1	10	fda	KECFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000028258622	561911864	/nfs/dbraw/zinc/91/18/64/561911864.db2.gz	LONFDWOBZYZFNS-OWTULPDXSA-N	-2	3	697.637	2.009	1	10		KECFHL
CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000028260777	561912158	/nfs/dbraw/zinc/91/21/58/561912158.db2.gz	NVULMDQUOVDNAC-FFWOBRRRSA-N	-2	3	711.664	2.399	1	10		KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](F)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028714188	561954761	/nfs/dbraw/zinc/95/47/61/561954761.db2.gz	MUGXXJNRWJZZRJ-QGZVFWFLSA-N	-2	3	542.351	2.176	1	10		KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc([O-])cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714194	561954771	/nfs/dbraw/zinc/95/47/71/561954771.db2.gz	IJRJCIADVPCXMB-QGZVFWFLSA-N	-2	3	568.812	2.337	1	10		KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714224	561954825	/nfs/dbraw/zinc/95/48/25/561954825.db2.gz	ILGKSKZHUCGGFE-QGZVFWFLSA-N	-2	3	586.802	2.285	1	10		KECFHL
Nc1cc(NC2=NC[C@@H](F)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Cl)cc(Br)c2[O-])c1	ZINC000028714243	561955039	/nfs/dbraw/zinc/95/50/39/561955039.db2.gz	VVBLGIYMOTVSBM-QGZVFWFLSA-N	-2	3	585.818	2.162	1	10		KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](F)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000028714273	561955027	/nfs/dbraw/zinc/95/50/27/561955027.db2.gz	UUMKXTZIYJFUCF-QGZVFWFLSA-N	-2	3	586.802	2.285	1	10		KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc([O-])cc(NC2=[NH+]CCCN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000028714278	561954902	/nfs/dbraw/zinc/95/49/02/561954902.db2.gz	KWBPINCWAHJKIC-QGZVFWFLSA-N	-2	3	613.263	2.446	1	10		KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](F)CN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000028714284	561955003	/nfs/dbraw/zinc/95/50/03/561955003.db2.gz	DMVWNLCEWNTMAB-QGZVFWFLSA-N	-2	3	631.253	2.394	1	10		KECFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029556095	562032035	/nfs/dbraw/zinc/03/20/35/562032035.db2.gz	WOMIFMKATVIKNT-BTSSXAPNSA-N	-2	3	673.540	2.384	1	10		KECFHL
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c([O-])c3c(cc1CC2)[C@H](O)N(N(C)C)C3=O	ZINC000043059670	562645107	/nfs/dbraw/zinc/64/51/07/562645107.db2.gz	HRLZFNMGRVGACC-MHZLTWQESA-N	-2	3	532.505	2.290	1	10		KECFHL
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c([O-])c3c(cc1CC2)[C@@H](O)N(N(C)C)C3=O	ZINC000043059672	562645125	/nfs/dbraw/zinc/64/51/25/562645125.db2.gz	HRLZFNMGRVGACC-HHHXNRCGSA-N	-2	3	532.505	2.290	1	10		KECFHL
COc1c2c(c([O-])c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(cc3cnn(CC(=O)[O-])c([O-])c-3c1=O)CC2	ZINC000043120224	562646111	/nfs/dbraw/zinc/64/61/11/562646111.db2.gz	MURQBPHRFKKIGW-UHFFFAOYSA-N	-4	3	544.472	2.162	1	10		KECFHL
COc1ccc2oc3c(c(=O)c2c1[O-])C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1[C@@](C)(C4)OC(=O)[C@]1(C)CO)C3=O	ZINC000044305025	562653305	/nfs/dbraw/zinc/65/33/05/562653305.db2.gz	YDSUTHJTPFUHBP-XZWHSSHBSA-N	-2	3	571.494	2.164	1	10	in-vitro	KECFHL
COc1ccc2oc3c(c(=O)c2c1[O-])C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1[C@](C)(C4)OC(=O)[C@]1(C)CO)C3=O	ZINC000044305027	562653314	/nfs/dbraw/zinc/65/33/14/562653314.db2.gz	YDSUTHJTPFUHBP-KYJUHHDHSA-N	-2	3	571.494	2.164	1	10	in-vitro	KECFHL
COc1ccc2oc3c(c(=O)c2c1[O-])C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1[C@@](C)(C4)OC(=O)[C@@]1(C)CO)C3=O	ZINC000044305030	562653310	/nfs/dbraw/zinc/65/33/10/562653310.db2.gz	YDSUTHJTPFUHBP-LOYHVIPDSA-N	-2	3	571.494	2.164	1	10	in-vitro	KECFHL
COc1ccc2oc3c(c(=O)c2c1[O-])C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1[C@](C)(CO)C(=O)O[C@@]1(C)C4)C3=O	ZINC000044305032	562653282	/nfs/dbraw/zinc/65/32/82/562653282.db2.gz	YDSUTHJTPFUHBP-IHLOFXLRSA-N	-2	3	571.494	2.164	1	10	in-vitro	KECFHL
N=c1oc2c(ccc([O-])c2O)cc1C(=O)NCCCCCNC(=O)c1cc2ccc([O-])c(O)c2oc1=N	ZINC000049089568	562664453	/nfs/dbraw/zinc/66/44/53/562664453.db2.gz	NYVMIUPREOLWBV-UHFFFAOYSA-N	-2	3	508.487	2.290	1	10		KECFHL
N=c1oc2cc([O-])c(O)cc2cc1C(=O)NCCCCCNC(=O)c1cc2cc(O)c([O-])cc2oc1=N	ZINC000049089598	562664440	/nfs/dbraw/zinc/66/44/40/562664440.db2.gz	HPFRBTXACLIJCR-UHFFFAOYSA-N	-2	3	508.487	2.290	1	10		KECFHL
CC(C)(C)[C@H]1C([O-])=C(C2=C(C(N)=O)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C(=O)N1Cc1ccc(F)cc1	ZINC000049679075	562668737	/nfs/dbraw/zinc/66/87/37/562668737.db2.gz	KAKLCRCRDLSNTP-JOCHJYFZSA-N	-2	3	578.644	2.363	1	10		KECFHL
CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049938507	562695322	/nfs/dbraw/zinc/69/53/22/562695322.db2.gz	NVULMDQUOVDNAC-CDJQITHTSA-N	-2	3	711.664	2.399	1	10		KECFHL
O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc([O-])cc4C4=Cc5ccccc5CC4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085507082	560074370	/nfs/dbraw/zinc/07/43/70/560074370.db2.gz	NZHVNKZYBRSWDT-SQQOACJHSA-N	-3	3	590.537	2.335	1	10	biogenic,in-vitro	KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc([O-])cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000089780961	562753657	/nfs/dbraw/zinc/75/36/57/562753657.db2.gz	GKUSSAQLGPYTOR-QGZVFWFLSA-N	-2	3	524.361	2.228	1	10		KECFHL
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c([O-])c(CN(C)C(=O)Cc5nn[n-]n5)c4)c(=O)oc3c2C)OC1(C)C	ZINC000095539542	562755108	/nfs/dbraw/zinc/75/51/08/562755108.db2.gz	ITAAVVXUUYRUIK-KGXZHFCSSA-N	-3	3	765.777	2.341	1	10		KECFHL
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c([O-])c(CN(C)C(=O)Cc5nnn[n-]5)c4)c(=O)oc3c2C)OC1(C)C	ZINC000095539542	562755107	/nfs/dbraw/zinc/75/51/07/562755107.db2.gz	ITAAVVXUUYRUIK-KGXZHFCSSA-N	-3	3	765.777	2.341	1	10		KECFHL
CCOC(=O)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000095611963	562785199	/nfs/dbraw/zinc/78/51/99/562785199.db2.gz	RODYKXGVHHJAIW-OLRVMXJMSA-N	-2	3	741.690	2.025	1	10		KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc([O-])cc(NC2=[NH+]CCCN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000096318548	562796512	/nfs/dbraw/zinc/79/65/12/562796512.db2.gz	MNNUKWAWKUXHAR-QGZVFWFLSA-N	-2	3	568.812	2.337	1	10		KECFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc([O-])cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000096318549	562796536	/nfs/dbraw/zinc/79/65/36/562796536.db2.gz	IJRJCIADVPCXMB-KRWDZBQOSA-N	-2	3	568.812	2.337	1	10		KECFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc([O-])cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000096318555	562796553	/nfs/dbraw/zinc/79/65/53/562796553.db2.gz	YDQTWKRVLUZLDQ-QGZVFWFLSA-N	-2	3	615.812	2.179	1	10		KECFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc([O-])cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000096318556	562796566	/nfs/dbraw/zinc/79/65/66/562796566.db2.gz	GKUSSAQLGPYTOR-KRWDZBQOSA-N	-2	3	524.361	2.228	1	10		KECFHL
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000163535243	562849354	/nfs/dbraw/zinc/84/93/54/562849354.db2.gz	ZOCKGBMQLCSHFP-HVNHOQDYSA-N	-2	3	723.650	2.462	1	10	world	KECFHL
CCOC(=O)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000169305938	562853467	/nfs/dbraw/zinc/85/34/67/562853467.db2.gz	RODYKXGVHHJAIW-WWBDFFFZSA-N	-2	3	741.690	2.025	1	10		KECFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169366858	562864526	/nfs/dbraw/zinc/86/45/26/562864526.db2.gz	BFXZQQOCJUUSMU-IZSATBMKSA-N	-3	3	781.686	2.307	1	10		KECFHL
COC(=O)c1c(C)ccc2c([O-])c3c(cc21)C(=O)c1c2c(cc([O-])c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000199193851	562872915	/nfs/dbraw/zinc/87/29/15/562872915.db2.gz	OBRZWGUUEBAZNK-FIBQZXEASA-N	-2	3	563.559	2.127	1	10		KECFHL
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000245224599	562881325	/nfs/dbraw/zinc/88/13/25/562881325.db2.gz	ZOCKGBMQLCSHFP-MQNCDTQUSA-N	-2	3	723.650	2.462	1	10	world	KECFHL
CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000253636081	562882287	/nfs/dbraw/zinc/88/22/87/562882287.db2.gz	NVULMDQUOVDNAC-IDVFXAJJSA-N	-2	3	711.664	2.399	1	10		KECFHL
CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000253636085	562882318	/nfs/dbraw/zinc/88/23/18/562882318.db2.gz	NVULMDQUOVDNAC-KMBZVLDTSA-N	-2	3	711.664	2.399	1	10		KECFHL
CCN1CCN(CCN2CCN(c3nc4cc([O-])c5c(c4s3)C(=O)c3cccc([O-])c3C5=O)CC2)CC1	ZINC000299835560	562886906	/nfs/dbraw/zinc/88/69/06/562886906.db2.gz	XJEITSMTCAHSFW-UHFFFAOYSA-N	-2	3	521.643	2.242	1	10		KECFHL
CC(=O)NCCc1ccc([O-])c(-c2cc3c(c(O)c2[O-])C(=O)c2cc(O)c(C(=O)[O-])c(C(=O)[O-])c2C3=O)c1	ZINC000299863021	562893754	/nfs/dbraw/zinc/89/37/54/562893754.db2.gz	OLEDPXIGUWUDBM-UHFFFAOYSA-N	-4	3	521.434	2.026	1	10		KECFHL