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([O-])c1cccc(CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)c1	ZINC000002226960	551797116	/nfs/dbraw/zinc/79/71/16/551797116.db2.gz	XSNABTLZEYETQD-AUWJEWJLSA-N	-1	2	513.163	4.852	50	0		KJAALM
CC(C)(C)c1nnc(Nc2ccc(Oc3ccc(Nc4nc(=O)c(C(C)(C)C)n[n-]4)cc3)cc2)[nH]c1=O	ZINC000002718766	552163728	/nfs/dbraw/zinc/16/37/28/552163728.db2.gz	LJJJQPKJMLYPGS-UHFFFAOYSA-N	-1	2	502.579	4.518	50	0		KJAALM
COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2OC)c2cccc3c2c1NC3=O	ZINC000002840295	552198429	/nfs/dbraw/zinc/19/84/29/552198429.db2.gz	HOCMDNGMRJQTSB-UHFFFAOYSA-N	-1	2	567.645	4.641	50	0		KJAALM
Cc1noc([N-]S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)cc2)c1C	ZINC000003206819	552304777	/nfs/dbraw/zinc/30/47/77/552304777.db2.gz	VYHMHXQEHWCUMF-UHFFFAOYSA-N	-1	2	550.622	4.580	50	0		KJAALM
CCCc1c(C(=O)OCC)[n-]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(CCC)c2C(=O)OCC)c1C(=O)OCC	ZINC000005844582	552510869	/nfs/dbraw/zinc/51/08/69/552510869.db2.gz	XYXRQAAQUIONIT-UHFFFAOYSA-N	-1	2	588.654	4.800	50	0		KJAALM
Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(C(=O)[O-])cc1	ZINC000008695089	553120831	/nfs/dbraw/zinc/12/08/31/553120831.db2.gz	MPFPYVBRLVZWBO-UHFFFAOYSA-N	-1	2	560.574	4.717	50	0		KJAALM
Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C(=O)[O-])cc4)S3)[C@H](c3ccccc3)C2)cc1	ZINC000009597279	553283768	/nfs/dbraw/zinc/28/37/68/553283768.db2.gz	FOKPEFDCZSHNFV-ZEQRLZLVSA-N	-1	2	512.591	4.871	50	0		KJAALM
Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C(=O)[O-])cc4)S3)[C@@H](c3ccccc3)C2)cc1	ZINC000009597280	553283715	/nfs/dbraw/zinc/28/37/15/553283715.db2.gz	FOKPEFDCZSHNFV-RPWUZVMVSA-N	-1	2	512.591	4.871	50	0		KJAALM
Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C(=O)[O-])cc4)S3)[C@H](c3ccccc3)C2)cc1	ZINC000009597281	553283788	/nfs/dbraw/zinc/28/37/88/553283788.db2.gz	FOKPEFDCZSHNFV-BJKOFHAPSA-N	-1	2	512.591	4.871	50	0		KJAALM
Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C(=O)[O-])cc4)S3)[C@@H](c3ccccc3)C2)cc1	ZINC000009597282	553283799	/nfs/dbraw/zinc/28/37/99/553283799.db2.gz	FOKPEFDCZSHNFV-DNQXCXABSA-N	-1	2	512.591	4.871	50	0		KJAALM
Cn1c(=O)c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)c([O-])c2ccccc21	ZINC000018200947	553610229	/nfs/dbraw/zinc/61/02/29/553610229.db2.gz	KJGMXGLFDWYAGW-UHFFFAOYSA-N	-1	2	517.379	4.744	50	0		KJAALM
CCC1=C(C)[C@H](CC2=[NH+]/C(=C\c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000030725791	553855390	/nfs/dbraw/zinc/85/53/90/553855390.db2.gz	KDCCOOGTVSRCHX-ZKQLQJAWSA-N	-1	2	590.721	4.700	50	0	in-vitro	KJAALM
CCC1=C(C)[C@H](CC2=[NH+]/C(=C\c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000030725795	553855718	/nfs/dbraw/zinc/85/57/18/553855718.db2.gz	KDCCOOGTVSRCHX-ZNBDWXDLSA-N	-1	2	590.721	4.700	50	0	in-vitro	KJAALM
CCC1=C(C)[C@@H](CC2=[NH+]/C(=C\c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000030725798	553855458	/nfs/dbraw/zinc/85/54/58/553855458.db2.gz	KDCCOOGTVSRCHX-CTZUBBMMSA-N	-1	2	590.721	4.700	50	0	in-vitro	KJAALM
CCC1=C(C)[C@@H](CC2=[NH+]/C(=C\c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000030725802	553855650	/nfs/dbraw/zinc/85/56/50/553855650.db2.gz	KDCCOOGTVSRCHX-FKIPZPQASA-N	-1	2	590.721	4.700	50	0	in-vitro	KJAALM
Cc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc(NS(=O)(=O)c5cccs5)ccc4n3)CC2)c1C	ZINC000032985208	553885935	/nfs/dbraw/zinc/88/59/35/553885935.db2.gz	LSMAVFOKNLKFSK-UHFFFAOYSA-N	-1	2	522.652	4.739	50	0		KJAALM
Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc(NS(=O)(=O)c5cccs5)ccc4n3)CC2)c1	ZINC000032985209	553885979	/nfs/dbraw/zinc/88/59/79/553885979.db2.gz	XJLYGJHFCUUHLL-UHFFFAOYSA-N	-1	2	522.652	4.739	50	0		KJAALM
C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000053276076	554330531	/nfs/dbraw/zinc/33/05/31/554330531.db2.gz	QBUVFDKTZJNUPP-BBROENKCSA-N	-1	2	582.657	4.807	50	0	in-vivo	KJAALM
O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1	ZINC000064622047	554513435	/nfs/dbraw/zinc/51/34/35/554513435.db2.gz	VTRZTJQFXGPULB-UHFFFAOYSA-N	-1	2	590.271	4.511	50	0		KJAALM
O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1	ZINC000096022289	553720663	/nfs/dbraw/zinc/72/06/63/553720663.db2.gz	NCFUIVZEVHWLDL-UHFFFAOYSA-N	-1	2	678.817	4.735	50	0		KJAALM
Cc1noc([N-]S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(C)cc3)cc2)c1C	ZINC000097983585	554010286	/nfs/dbraw/zinc/01/02/86/554010286.db2.gz	JHUHWHVIMZMKCX-UHFFFAOYSA-N	-1	2	564.649	4.888	50	0		KJAALM
C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000100288986	554282147	/nfs/dbraw/zinc/28/21/47/554282147.db2.gz	QBUVFDKTZJNUPP-MSGWKZGBSA-N	-1	2	582.657	4.807	50	0		KJAALM
C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000100350124	554330847	/nfs/dbraw/zinc/33/08/47/554330847.db2.gz	QBUVFDKTZJNUPP-HGRWLXSMSA-N	-1	2	582.657	4.807	50	0		KJAALM
CC[C@@H]1C(=O)N[C@H](CC2=[NH+]/C(=C/c3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@@H]4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)[C@@H]1C	ZINC000101117105	554643385	/nfs/dbraw/zinc/64/33/85/554643385.db2.gz	DEEUSUJLZQQESV-SKGUWQDFSA-N	-1	2	594.753	4.571	50	0	in-vitro	KJAALM
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C(=O)[O-])cc4)S3)[C@H](c3ccccc3)C2)cc1	ZINC000101155945	554658625	/nfs/dbraw/zinc/65/86/25/554658625.db2.gz	WTAOFKRLBUJZJI-ZEQRLZLVSA-N	-1	2	528.590	4.571	50	0		KJAALM
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C(=O)[O-])cc4)S3)[C@@H](c3ccccc3)C2)cc1	ZINC000101155947	554658559	/nfs/dbraw/zinc/65/85/59/554658559.db2.gz	WTAOFKRLBUJZJI-RPWUZVMVSA-N	-1	2	528.590	4.571	50	0		KJAALM
COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C(=O)[O-])cc4)S3)[C@H](c3ccccc3)C2)cc1	ZINC000101155948	554658608	/nfs/dbraw/zinc/65/86/08/554658608.db2.gz	WTAOFKRLBUJZJI-BJKOFHAPSA-N	-1	2	528.590	4.571	50	0		KJAALM
COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C(=O)[O-])cc4)S3)[C@@H](c3ccccc3)C2)cc1	ZINC000101155949	554658667	/nfs/dbraw/zinc/65/86/67/554658667.db2.gz	WTAOFKRLBUJZJI-DNQXCXABSA-N	-1	2	528.590	4.571	50	0		KJAALM
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1	ZINC000101294732	554711578	/nfs/dbraw/zinc/71/15/78/554711578.db2.gz	GBVMDCBNJHTGNU-DQEYMECFSA-N	-1	2	542.617	4.880	50	0		KJAALM
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1	ZINC000101294734	554711526	/nfs/dbraw/zinc/71/15/26/554711526.db2.gz	GBVMDCBNJHTGNU-RPBOFIJWSA-N	-1	2	542.617	4.880	50	0		KJAALM
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1	ZINC000101294738	554711557	/nfs/dbraw/zinc/71/15/57/554711557.db2.gz	GBVMDCBNJHTGNU-LOSJGSFVSA-N	-1	2	542.617	4.880	50	0		KJAALM
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1	ZINC000101294744	554711538	/nfs/dbraw/zinc/71/15/38/554711538.db2.gz	GBVMDCBNJHTGNU-JWQCQUIFSA-N	-1	2	542.617	4.880	50	0		KJAALM
O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000101405415	554761505	/nfs/dbraw/zinc/76/15/05/554761505.db2.gz	BFFWKNIHIFEBFX-UHFFFAOYSA-N	-1	2	578.701	4.834	50	0		KJAALM
O=C([O-])c1cc(N2CCN(c3ccccc3Cl)CC2)nc2ccc(NS(=O)(=O)c3cccs3)cc21	ZINC000102314310	554910570	/nfs/dbraw/zinc/91/05/70/554910570.db2.gz	CUFZDYSVSSKXAE-UHFFFAOYSA-N	-1	2	529.043	4.775	50	0		KJAALM
N=c1n(-c2ccccc2)c([O-])c(C(c2ccc3c(c2)OCO3)c2c(O)n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1	ZINC000150506427	1067163861	/nfs/dbraw/zinc/16/38/61/1067163861.db2.gz	BWFPQGQZXICKAK-UHFFFAOYSA-N	-1	2	690.716	4.849	50	0		KJAALM
O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccc(O)cc4o3)cc2)cc1)c1cc(=O)c2ccc([O-])cc2o1	ZINC000150616981	571523274	/nfs/dbraw/zinc/52/32/74/571523274.db2.gz	NAMIDSWNOVTAQQ-UHFFFAOYSA-N	-1	2	624.583	4.648	50	0		KJAALM
O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccc(O)cc4o3)cc2)cc1)c1cc(=O)c2ccc(O)cc2o1	ZINC000150616981	571523272	/nfs/dbraw/zinc/52/32/72/571523272.db2.gz	NAMIDSWNOVTAQQ-UHFFFAOYSA-N	-1	2	624.583	4.648	50	0		KJAALM
O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1Cl	ZINC000252668818	572274212	/nfs/dbraw/zinc/27/42/12/572274212.db2.gz	FRFKPEGMSUITQN-UHFFFAOYSA-N	-1	2	509.327	4.847	50	0		KJAALM
COc1cc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)ccc1OCC(=O)[O-]	ZINC000253412649	572288109	/nfs/dbraw/zinc/28/81/09/572288109.db2.gz	RQCLPIKMMMSUBI-NRFANRHFSA-N	-1	2	573.598	4.878	50	0		KJAALM
COc1cc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)ccc1OCC(=O)[O-]	ZINC000253412650	572288112	/nfs/dbraw/zinc/28/81/12/572288112.db2.gz	RQCLPIKMMMSUBI-OAQYLSRUSA-N	-1	2	573.598	4.878	50	0		KJAALM
Cc1nn(-c2ccc(F)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-]	ZINC000254349171	1067143304	/nfs/dbraw/zinc/14/33/04/1067143304.db2.gz	JPHGXYNGGCIUDO-UHFFFAOYSA-N	-1	2	572.962	4.826	50	0		KJAALM
O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc(Cl)c1Cl	ZINC000254752064	1067153271	/nfs/dbraw/zinc/15/32/71/1067153271.db2.gz	SBDHYQKXWKVMEQ-UHFFFAOYSA-N	-1	2	509.327	4.847	50	0		KJAALM
CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc1[nH]c(/C=C2\[NH+]=C(C[C@H]3NC(=O)[C@@H](CC)[C@H]3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C	ZINC000257372364	572322308	/nfs/dbraw/zinc/32/23/08/572322308.db2.gz	DEEUSUJLZQQESV-HQRAXZOMSA-N	-1	2	594.753	4.571	50	0	in-vitro	KJAALM
CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc1[nH]c(/C=C2\[NH+]=C(C[C@H]3NC(=O)[C@@H](CC)[C@@H]3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C	ZINC000257372365	572322310	/nfs/dbraw/zinc/32/23/10/572322310.db2.gz	DEEUSUJLZQQESV-PFOBLISHSA-N	-1	2	594.753	4.571	50	0	in-vitro	KJAALM
CC[C@@H]1C(=O)N[C@H](CC2=[NH+]/C(=C\c3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@@H]4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)[C@H]1C	ZINC000257372366	572322303	/nfs/dbraw/zinc/32/23/03/572322303.db2.gz	DEEUSUJLZQQESV-VSMVJGIFSA-N	-1	2	594.753	4.571	50	0	in-vitro	KJAALM