smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)([O-])N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NC(C)C)O2)c(=O)[nH]c1=O	ZINC000026382336	561783609	/nfs/dbraw/zinc/78/36/09/561783609.db2.gz	BNIFGJJHPPYVPK-PLACYPQZSA-N	-1	0	574.535	2.135	1	10		KECFRM
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)([O-])N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NC(C)C)O2)c(=O)[nH]c1=O	ZINC000026382344	561783602	/nfs/dbraw/zinc/78/36/02/561783602.db2.gz	BNIFGJJHPPYVPK-MHTWAQMVSA-N	-1	0	574.535	2.135	1	10		KECFRM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1cc(C(=O)[O-])ccc1O)C(C)C)C(=O)[O-]	ZINC000026824795	561821720	/nfs/dbraw/zinc/82/17/20/561821720.db2.gz	LDTMGJVEXYGWCD-FUDKSRODSA-N	-1	0	545.658	2.255	1	10		KECFRM
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	561909340	/nfs/dbraw/zinc/90/93/40/561909340.db2.gz	ZOCKGBMQLCSHFP-JROIKEAHSA-N	-1	0	723.650	2.462	1	10	fda	KECFRM
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	561911858	/nfs/dbraw/zinc/91/18/58/561911858.db2.gz	LONFDWOBZYZFNS-OWTULPDXSA-N	-1	0	697.637	2.009	1	10		KECFRM
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	561912154	/nfs/dbraw/zinc/91/21/54/561912154.db2.gz	NVULMDQUOVDNAC-FFWOBRRRSA-N	-1	0	711.664	2.399	1	10		KECFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@H](F)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028714188	561954757	/nfs/dbraw/zinc/95/47/57/561954757.db2.gz	MUGXXJNRWJZZRJ-QGZVFWFLSA-N	-1	0	542.351	2.176	1	10		KECFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714194	561954767	/nfs/dbraw/zinc/95/47/67/561954767.db2.gz	IJRJCIADVPCXMB-QGZVFWFLSA-N	-1	0	568.812	2.337	1	10		KECFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714224	561954821	/nfs/dbraw/zinc/95/48/21/561954821.db2.gz	ILGKSKZHUCGGFE-QGZVFWFLSA-N	-1	0	586.802	2.285	1	10		KECFRM
Nc1cc(NC2=[NH+]C[C@@H](F)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Cl)cc(Br)c2[O-])c1	ZINC000028714243	561955034	/nfs/dbraw/zinc/95/50/34/561955034.db2.gz	VVBLGIYMOTVSBM-QGZVFWFLSA-N	-1	0	585.818	2.162	1	10		KECFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000028714273	561955022	/nfs/dbraw/zinc/95/50/22/561955022.db2.gz	UUMKXTZIYJFUCF-QGZVFWFLSA-N	-1	0	586.802	2.285	1	10		KECFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000028714278	561954898	/nfs/dbraw/zinc/95/48/98/561954898.db2.gz	KWBPINCWAHJKIC-QGZVFWFLSA-N	-1	0	613.263	2.446	1	10		KECFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000028714284	561954999	/nfs/dbraw/zinc/95/49/99/561954999.db2.gz	DMVWNLCEWNTMAB-QGZVFWFLSA-N	-1	0	631.253	2.394	1	10		KECFRM
CCOC(=O)COc1ccc(C(=O)c2cc(CN3CCS(=O)(=O)CC3)c([O-])c(CN3CCS(=O)(=O)CC3)c2)c(Cl)c1Cl	ZINC000029322033	562013116	/nfs/dbraw/zinc/01/31/16/562013116.db2.gz	MBRYWYQSLLWFFB-UHFFFAOYSA-N	-1	0	663.598	2.333	1	10		KECFRM
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	562032033	/nfs/dbraw/zinc/03/20/33/562032033.db2.gz	WOMIFMKATVIKNT-BTSSXAPNSA-N	-1	0	673.540	2.384	1	10		KECFRM
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	562645105	/nfs/dbraw/zinc/64/51/05/562645105.db2.gz	HRLZFNMGRVGACC-MHZLTWQESA-N	-1	0	532.505	2.290	1	10		KECFRM
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	562645123	/nfs/dbraw/zinc/64/51/23/562645123.db2.gz	HRLZFNMGRVGACC-HHHXNRCGSA-N	-1	0	532.505	2.290	1	10		KECFRM
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	562668735	/nfs/dbraw/zinc/66/87/35/562668735.db2.gz	KAKLCRCRDLSNTP-JOCHJYFZSA-N	-1	0	578.644	2.363	1	10		KECFRM
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	562695320	/nfs/dbraw/zinc/69/53/20/562695320.db2.gz	NVULMDQUOVDNAC-CDJQITHTSA-N	-1	0	711.664	2.399	1	10		KECFRM
Cc1cc(O)c2c(c1)C(=O)c1c3ccnc4c3cc(c1C2=O)O[C@]12C=CC3=C(CC5(CCCC5)[C@H](O)[C@@]3(O1)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CN4	ZINC000085568691	565143658	/nfs/dbraw/zinc/14/36/58/565143658.db2.gz	SVEBYWHNCAFTJL-OXPVTVHRSA-N	-1	0	668.699	2.319	1	10	biogenic,in-vitro	KECFRM
Nc1cc(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2Oc2c(Cc3ccccc3)cc3c(c2O)C(=O)c2ccccc2C3=O)ccn1	ZINC000085593150	565149464	/nfs/dbraw/zinc/14/94/64/565149464.db2.gz	JBTRXHNZCWEFNI-BTAHYAQGSA-N	-1	0	612.635	2.181	1	10	biogenic,in-vitro	KECFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000089780961	562753655	/nfs/dbraw/zinc/75/36/55/562753655.db2.gz	GKUSSAQLGPYTOR-QGZVFWFLSA-N	-1	0	524.361	2.228	1	10		KECFRM
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	562785197	/nfs/dbraw/zinc/78/51/97/562785197.db2.gz	RODYKXGVHHJAIW-OLRVMXJMSA-N	-1	0	741.690	2.025	1	10		KECFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000096318548	562796510	/nfs/dbraw/zinc/79/65/10/562796510.db2.gz	MNNUKWAWKUXHAR-QGZVFWFLSA-N	-1	0	568.812	2.337	1	10		KECFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000096318549	562796534	/nfs/dbraw/zinc/79/65/34/562796534.db2.gz	IJRJCIADVPCXMB-KRWDZBQOSA-N	-1	0	568.812	2.337	1	10		KECFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000096318556	562796564	/nfs/dbraw/zinc/79/65/64/562796564.db2.gz	GKUSSAQLGPYTOR-KRWDZBQOSA-N	-1	0	524.361	2.228	1	10		KECFRM
Cc1c(CC(=O)N[C@@H](CO[N+](=O)[O-])C(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	ZINC000103232479	562818353	/nfs/dbraw/zinc/81/83/53/562818353.db2.gz	BNBDZFFKPLLERD-FQEVSTJZSA-N	-1	0	519.507	2.316	1	10		KECFRM
Cc1c(CC(=O)N[C@H](CO[N+](=O)[O-])C(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	ZINC000103232481	562818402	/nfs/dbraw/zinc/81/84/02/562818402.db2.gz	BNBDZFFKPLLERD-HXUWFJFHSA-N	-1	0	519.507	2.316	1	10		KECFRM
Cc1c(CC(=O)N[C@@H](CO[N+](=O)[O-])C(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	ZINC000103232493	562818370	/nfs/dbraw/zinc/81/83/70/562818370.db2.gz	VCKVZEJMHYLIEV-FQEVSTJZSA-N	-1	0	519.507	2.316	1	10		KECFRM
Cc1c(CC(=O)N[C@H](CO[N+](=O)[O-])C(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	ZINC000103232495	562818367	/nfs/dbraw/zinc/81/83/67/562818367.db2.gz	VCKVZEJMHYLIEV-HXUWFJFHSA-N	-1	0	519.507	2.316	1	10		KECFRM
Cc1cc(O)c2c(c1)C(=O)c1c3ccnc4c3cc(c1C2=O)O[C@]12C=CC(=CC3(CCCCC3)[C@@H](O)CN4)[C@](CO)(O1)[C@@H](O)[C@H](O)[C@H]2O	ZINC000150343404	565201064	/nfs/dbraw/zinc/20/10/64/565201064.db2.gz	JLDLUWRTWNJRFC-SLUHNMEZSA-N	-1	0	656.688	2.176	1	10	biogenic,in-vitro	KECFRM
CC(=O)NC(=Cc1ccc(C=C(NC(C)=O)C2=N[C@@H]3C(=O)c4ccccc4C(=O)[C@@H]3N2)cc1)C1=N[C@H]2C(=C(O)c3ccccc3C2=O)N1	ZINC000150632985	562848983	/nfs/dbraw/zinc/84/89/83/562848983.db2.gz	JCIXNTQVQXGQAS-FKASRZKLSA-N	-1	0	640.656	2.277	1	10		KECFRM
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	562849352	/nfs/dbraw/zinc/84/93/52/562849352.db2.gz	ZOCKGBMQLCSHFP-HVNHOQDYSA-N	-1	0	723.650	2.462	1	10	world	KECFRM
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	562853465	/nfs/dbraw/zinc/85/34/65/562853465.db2.gz	RODYKXGVHHJAIW-WWBDFFFZSA-N	-1	0	741.690	2.025	1	10		KECFRM
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	562881323	/nfs/dbraw/zinc/88/13/23/562881323.db2.gz	ZOCKGBMQLCSHFP-MQNCDTQUSA-N	-1	0	723.650	2.462	1	10	world	KECFRM
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	562882285	/nfs/dbraw/zinc/88/22/85/562882285.db2.gz	NVULMDQUOVDNAC-IDVFXAJJSA-N	-1	0	711.664	2.399	1	10		KECFRM
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	562882316	/nfs/dbraw/zinc/88/23/16/562882316.db2.gz	NVULMDQUOVDNAC-KMBZVLDTSA-N	-1	0	711.664	2.399	1	10		KECFRM
CC1=NN(C(=O)CN2CCN(CCO)CC2)[C@H](c2cc(Br)cc(Br)c2[O-])C1	ZINC000299862934	562893680	/nfs/dbraw/zinc/89/36/80/562893680.db2.gz	KILSSDCLVZLSLK-INIZCTEOSA-N	-1	0	504.223	2.176	1	10		KECFRM
CC1=NN(C(=O)CN2CCN(CCO)CC2)[C@@H](c2cc(Br)cc(Br)c2[O-])C1	ZINC000299862935	562893708	/nfs/dbraw/zinc/89/37/08/562893708.db2.gz	KILSSDCLVZLSLK-MRXNPFEDSA-N	-1	0	504.223	2.176	1	10		KECFRM