smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1	ZINC000013050918	525780589	/nfs/dbraw/zinc/78/05/89/525780589.db2.gz	NGWZGKDKWWRJEW-LQUAGZSJSA-N	0	2	446.532	4.251	10	30		IIEELN
COc1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1	ZINC000013050918	525780601	/nfs/dbraw/zinc/78/06/01/525780601.db2.gz	NGWZGKDKWWRJEW-LQUAGZSJSA-N	0	2	446.532	4.251	10	30		IIEELN
COC(=O)CC1S/C(=N/c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O	ZINC000101379688	557292244	/nfs/dbraw/zinc/29/22/44/557292244.db2.gz	NQFYLORMCOORIQ-FOFUNRBPSA-N	0	2	425.485	4.044	10	30		IIEELN
O=C(CC1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F	ZINC000015894584	563018347	/nfs/dbraw/zinc/01/83/47/563018347.db2.gz	QQERNXPHMYXBSR-OAHLLOKOSA-N	0	2	426.464	4.332	10	30		IIEELN
O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F	ZINC000015894584	563018349	/nfs/dbraw/zinc/01/83/49/563018349.db2.gz	QQERNXPHMYXBSR-OAHLLOKOSA-N	0	2	426.464	4.332	10	30		IIEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1	ZINC000018246131	563022336	/nfs/dbraw/zinc/02/23/36/563022336.db2.gz	ALJKTYDBOJYIPS-LQUAGZSJSA-N	0	2	446.532	4.251	10	30		IIEELN
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1	ZINC000018246131	563022338	/nfs/dbraw/zinc/02/23/38/563022338.db2.gz	ALJKTYDBOJYIPS-LQUAGZSJSA-N	0	2	446.532	4.251	10	30		IIEELN
O=C(CC1S/C(=N/N=C2CCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F	ZINC000017920661	563022080	/nfs/dbraw/zinc/02/20/80/563022080.db2.gz	QQERNXPHMYXBSR-HNNXBMFYSA-N	0	2	426.464	4.332	10	30		IIEELN
O=C(C[C@@H]1S/C(=N/N=C2CCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F	ZINC000017920661	563022081	/nfs/dbraw/zinc/02/20/81/563022081.db2.gz	QQERNXPHMYXBSR-HNNXBMFYSA-N	0	2	426.464	4.332	10	30		IIEELN
COC(=O)CC1S/C(=N/c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O	ZINC000101379694	557292270	/nfs/dbraw/zinc/29/22/70/557292270.db2.gz	NQFYLORMCOORIQ-YPYXJLKGSA-N	0	2	425.485	4.044	10	30		IIEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1	ZINC000018246130	563022371	/nfs/dbraw/zinc/02/23/71/563022371.db2.gz	ALJKTYDBOJYIPS-AQTDBHCXSA-N	0	2	446.532	4.251	10	30		IIEELN
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1	ZINC000018246130	563022373	/nfs/dbraw/zinc/02/23/73/563022373.db2.gz	ALJKTYDBOJYIPS-AQTDBHCXSA-N	0	2	446.532	4.251	10	30		IIEELN
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccco1	ZINC000012622074	518465678	/nfs/dbraw/zinc/46/56/78/518465678.db2.gz	QYFARPOBUNGVJJ-UDWIEESQSA-N	0	2	434.861	4.478	10	30		IIEELN
COC(=O)C1[C@@H](C#N)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N	ZINC000008386476	562949223	/nfs/dbraw/zinc/94/92/23/562949223.db2.gz	HVQDLADDHYEBQN-PKTZIBPZSA-N	0	2	440.890	4.464	10	30		IIEELN
COC(=O)[C@@H]1[C@@H](C#N)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N	ZINC000008386476	562949224	/nfs/dbraw/zinc/94/92/24/562949224.db2.gz	HVQDLADDHYEBQN-PKTZIBPZSA-N	0	2	440.890	4.464	10	30		IIEELN
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(=O)c2c(O)c(-c3ccc(O)c(O)c3)coc1-2	ZINC000014727610	557145304	/nfs/dbraw/zinc/14/53/04/557145304.db2.gz	RZHIZFURFGRHHQ-IBGZPJMESA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@@H](O)Cc1c2occ(-c3ccc(O)c(O)c3)c(O)c-2c(O)c(CC=C(C)C)c1=O	ZINC000014727610	557145311	/nfs/dbraw/zinc/14/53/11/557145311.db2.gz	RZHIZFURFGRHHQ-IBGZPJMESA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O	ZINC000014727610	557145316	/nfs/dbraw/zinc/14/53/16/557145316.db2.gz	RZHIZFURFGRHHQ-IBGZPJMESA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(O)c-2c1=O	ZINC000014727608	557145384	/nfs/dbraw/zinc/14/53/84/557145384.db2.gz	FSQKKJIBNQATIX-IBGZPJMESA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@@H](O)Cc1c(O)c2c(O)c(-c3ccc(O)c(O)c3)coc-2c(CC=C(C)C)c1=O	ZINC000014727608	557145388	/nfs/dbraw/zinc/14/53/88/557145388.db2.gz	FSQKKJIBNQATIX-IBGZPJMESA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O	ZINC000014727608	557145391	/nfs/dbraw/zinc/14/53/91/557145391.db2.gz	FSQKKJIBNQATIX-IBGZPJMESA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
COc1cccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1	ZINC000013050913	525779110	/nfs/dbraw/zinc/77/91/10/525779110.db2.gz	NGWZGKDKWWRJEW-AQTDBHCXSA-N	0	2	446.532	4.251	10	30		IIEELN
COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1	ZINC000013050913	525779131	/nfs/dbraw/zinc/77/91/31/525779131.db2.gz	NGWZGKDKWWRJEW-AQTDBHCXSA-N	0	2	446.532	4.251	10	30		IIEELN
Oc1c(Br)cc(C=NNC([S-])=[NH+]c2ccccc2)c(O)c1Br	ZINC000038166568	526322981	/nfs/dbraw/zinc/32/29/81/526322981.db2.gz	ZVUZTONBCNIEEU-REZTVBANSA-N	0	2	445.136	4.355	10	30		IIEELN
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(O)c-2c1=O	ZINC000014727607	557145347	/nfs/dbraw/zinc/14/53/47/557145347.db2.gz	FSQKKJIBNQATIX-LJQANCHMSA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@H](O)Cc1c(O)c2c(O)c(-c3ccc(O)c(O)c3)coc-2c(CC=C(C)C)c1=O	ZINC000014727607	557145354	/nfs/dbraw/zinc/14/53/54/557145354.db2.gz	FSQKKJIBNQATIX-LJQANCHMSA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O	ZINC000014727607	557145357	/nfs/dbraw/zinc/14/53/57/557145357.db2.gz	FSQKKJIBNQATIX-LJQANCHMSA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(=O)c2c(O)c(-c3ccc(O)c(O)c3)coc1-2	ZINC000014727609	557145446	/nfs/dbraw/zinc/14/54/46/557145446.db2.gz	RZHIZFURFGRHHQ-LJQANCHMSA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@H](O)Cc1c2occ(-c3ccc(O)c(O)c3)c(O)c-2c(O)c(CC=C(C)C)c1=O	ZINC000014727609	557145449	/nfs/dbraw/zinc/14/54/49/557145449.db2.gz	RZHIZFURFGRHHQ-LJQANCHMSA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O	ZINC000014727609	557145453	/nfs/dbraw/zinc/14/54/53/557145453.db2.gz	RZHIZFURFGRHHQ-LJQANCHMSA-N	0	2	438.476	4.271	10	30	in-vitro	IIEELN