smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(-c2ccc(NN=C3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl	ZINC000082032939	553673550	/nfs/dbraw/zinc/67/35/50/553673550.db2.gz	LVOJOIBIVGEQBP-ATXIYDNESA-N	0	2	623.504	9.891	10	10		KKCELN
CC1=NN(c2ccccc2)C(=O)C1=NN=C1C=CC(=C2C=CC(=NNC3C(=O)N(c4ccccc4)N=C3C)C(Cl)=C2)C=C1Cl	ZINC000082032939	553673552	/nfs/dbraw/zinc/67/35/52/553673552.db2.gz	LVOJOIBIVGEQBP-ATXIYDNESA-N	0	2	623.504	9.891	10	10		KKCELN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)C2=O)cc1	ZINC000008711809	553125769	/nfs/dbraw/zinc/12/57/69/553125769.db2.gz	LZXSSQXEFVOKQX-YVNNLAQVSA-N	0	2	609.473	5.255	10	10		KKCELN
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@@]3(C)C4=C(CC[C@H](OC(=O)C(C)(C)C)C4)CN4C(=O)C(c5ccccc5)C(=O)N43)CCC[C@@]21C	ZINC000150338733	571457099	/nfs/dbraw/zinc/45/70/99/571457099.db2.gz	LEMOATUKGRBMRI-ZREIQFNRSA-N	0	2	668.963	9.194	10	10		KKCELN
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@@]3(C)C4=C(CC[C@H](OC(=O)C(C)(C)C)C4)CN4C(=O)[C@@H](c5ccccc5)C(=O)N43)CCC[C@@]21C	ZINC000150338733	571457100	/nfs/dbraw/zinc/45/71/00/571457100.db2.gz	LEMOATUKGRBMRI-ZREIQFNRSA-N	0	2	668.963	9.194	10	10		KKCELN
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2/C(=C/[C@@]3(C)C4=C(CC[C@H](OC(=O)C(C)(C)C)C4)CN4C(=O)C(c5ccccc5)C(=O)N43)CCC[C@@]21C	ZINC000150338731	571457119	/nfs/dbraw/zinc/45/71/19/571457119.db2.gz	LEMOATUKGRBMRI-XREKLHTPSA-N	0	2	668.963	9.194	10	10		KKCELN
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2/C(=C/[C@@]3(C)C4=C(CC[C@H](OC(=O)C(C)(C)C)C4)CN4C(=O)[C@@H](c5ccccc5)C(=O)N43)CCC[C@@]21C	ZINC000150338731	571457120	/nfs/dbraw/zinc/45/71/20/571457120.db2.gz	LEMOATUKGRBMRI-XREKLHTPSA-N	0	2	668.963	9.194	10	10		KKCELN
O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1)c1cc(Cl)c(Cl)cc1Cl	ZINC000049872071	562689723	/nfs/dbraw/zinc/68/97/23/562689723.db2.gz	LXORABIOWJRMFJ-UHFFFAOYSA-N	0	2	595.140	7.209	10	10		KKCELN
CC(C)=CCc1c(O)c2c(O)c3c(oc-2c(CC=C(C)C)c1=O)-c1cc(O)c(O)cc1O[C@@H]3C=C(C)C	ZINC000049088142	554322960	/nfs/dbraw/zinc/32/29/60/554322960.db2.gz	MOPJKKUUKHCZPG-HSZRJFAPSA-N	0	2	504.579	6.700	10	10	biogenic	KKCELN
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1OC	ZINC000033541800	553962357	/nfs/dbraw/zinc/96/23/57/553962357.db2.gz	QDSFERZTSUQDTI-YADARESESA-N	0	2	505.785	6.612	10	10		KKCELN
CC(C)=CCc1c2oc3c(c(O)c-2c(=O)c2c1OC(C)(C)C=C2)[C@@H](C=C(C)C)Oc1cc(O)c(O)cc1-3	ZINC000013130933	553451420	/nfs/dbraw/zinc/45/14/20/553451420.db2.gz	ZZPIXEJZTXAVCX-JOCHJYFZSA-N	0	2	502.563	6.669	10	10	endogenous,in-man	KKCELN
CC(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1	ZINC000150346761	571460699	/nfs/dbraw/zinc/46/06/99/571460699.db2.gz	KYSGBLHMTQQMOT-KOEQRZSOSA-N	0	2	653.236	7.088	10	10		KKCELN
CC(C)=CCc1c(O)c2c(O)c3c(oc-2c(CC=C(C)C)c1=O)-c1cc(O)c(O)cc1O[C@H]3C=C(C)C	ZINC000049088143	554322915	/nfs/dbraw/zinc/32/29/15/554322915.db2.gz	MOPJKKUUKHCZPG-QHCPKHFHSA-N	0	2	504.579	6.700	10	10	biogenic	KKCELN
COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1OC	ZINC000033541801	553962327	/nfs/dbraw/zinc/96/23/27/553962327.db2.gz	QDSFERZTSUQDTI-NTKDMRAZSA-N	0	2	505.785	6.612	10	10		KKCELN
CC(C)=CCc1c2oc3c(c(O)c-2c(=O)c2c1OC(C)(C)C=C2)[C@H](C=C(C)C)Oc1cc(O)c(O)cc1-3	ZINC000013130935	553451387	/nfs/dbraw/zinc/45/13/87/553451387.db2.gz	ZZPIXEJZTXAVCX-QFIPXVFZSA-N	0	2	502.563	6.669	10	10	endogenous,in-man	KKCELN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCSc4ccc(C)cc4)c(OC)c3)C2=O)cc1	ZINC000020368368	553643468	/nfs/dbraw/zinc/64/34/68/553643468.db2.gz	GLGWRMGDBYJIMP-XQNSMLJCSA-N	0	2	518.591	5.690	10	10		KKCELN