smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(/N=C2\SC(CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1	ZINC000036267017	523473253	/nfs/dbraw/zinc/47/32/53/523473253.db2.gz	TXTQOOBFXIAIMC-YMVPSHTBSA-N	0	2	490.541	4.764	10	30		JJEELN
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1	ZINC000036267017	523473280	/nfs/dbraw/zinc/47/32/80/523473280.db2.gz	TXTQOOBFXIAIMC-YMVPSHTBSA-N	0	2	490.541	4.764	10	30		JJEELN
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cc1	ZINC000012599702	195045113	/nfs/dbraw/zinc/04/51/13/195045113.db2.gz	AZFDODWUCQIHNF-ZVHZXABRSA-N	0	2	469.910	4.757	10	30		JJEELN
C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC	ZINC000033385685	518315435	/nfs/dbraw/zinc/31/54/35/518315435.db2.gz	COJCPFNVOSMGFV-UNOMPAQXSA-N	0	2	495.329	4.705	10	30		JJEELN
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCc3ccccc32)c(C)c1	ZINC000033415790	525298456	/nfs/dbraw/zinc/29/84/56/525298456.db2.gz	OFAPPYZLRUKCPU-FLFQWRMESA-N	0	2	450.520	4.775	10	30		JJEELN
O=C(CC1S/C(=N\c2ccccc2[N+](=O)[O-])N(CCc2ccccc2)C1=O)Nc1ccccc1F	ZINC000009539403	527145625	/nfs/dbraw/zinc/14/56/25/527145625.db2.gz	CTTZBEFNMUBUIX-XOFWUJAUSA-N	0	2	492.532	4.937	10	30		JJEELN
O=C(C[C@@H]1S/C(=N\c2ccccc2[N+](=O)[O-])N(CCc2ccccc2)C1=O)Nc1ccccc1F	ZINC000009539403	527145630	/nfs/dbraw/zinc/14/56/30/527145630.db2.gz	CTTZBEFNMUBUIX-XOFWUJAUSA-N	0	2	492.532	4.937	10	30		JJEELN
O=C(CC1S/C(=N\c2ccccc2[N+](=O)[O-])N(CCc2ccccc2)C1=O)Nc1ccccc1F	ZINC000009539404	527186020	/nfs/dbraw/zinc/18/60/20/527186020.db2.gz	CTTZBEFNMUBUIX-AOKXBXCXSA-N	0	2	492.532	4.937	10	30		JJEELN
O=C(C[C@H]1S/C(=N\c2ccccc2[N+](=O)[O-])N(CCc2ccccc2)C1=O)Nc1ccccc1F	ZINC000009539404	527186026	/nfs/dbraw/zinc/18/60/26/527186026.db2.gz	CTTZBEFNMUBUIX-AOKXBXCXSA-N	0	2	492.532	4.937	10	30		JJEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccco2)cc1	ZINC000013139353	562961640	/nfs/dbraw/zinc/96/16/40/562961640.db2.gz	RLSZUXFYPBXFOS-ZPKJPUMHSA-N	0	2	453.495	4.588	10	30		JJEELN
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccco2)cc1	ZINC000013139353	562961642	/nfs/dbraw/zinc/96/16/42/562961642.db2.gz	RLSZUXFYPBXFOS-ZPKJPUMHSA-N	0	2	453.495	4.588	10	30		JJEELN
C#CCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	ZINC000033395300	518317411	/nfs/dbraw/zinc/31/74/11/518317411.db2.gz	IHSNTMUUSNAPSB-DHDCSXOGSA-N	0	2	489.709	4.630	10	30		JJEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1	ZINC000036267019	523473633	/nfs/dbraw/zinc/47/36/33/523473633.db2.gz	TXTQOOBFXIAIMC-MCMRFMRISA-N	0	2	490.541	4.764	10	30		JJEELN
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1	ZINC000036267019	523473641	/nfs/dbraw/zinc/47/36/41/523473641.db2.gz	TXTQOOBFXIAIMC-MCMRFMRISA-N	0	2	490.541	4.764	10	30		JJEELN
COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccccc2Cl)c([N+](=O)[O-])c1	ZINC000009097229	524645963	/nfs/dbraw/zinc/64/59/63/524645963.db2.gz	HJUQYUKMGURXNU-LPYMAVHISA-N	0	2	460.899	4.504	10	30		JJEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1	ZINC000017953102	563014394	/nfs/dbraw/zinc/01/43/94/563014394.db2.gz	MIRSINXPRKRHBF-HZYJKNPPSA-N	0	2	453.495	4.588	10	30		JJEELN
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1	ZINC000017953102	563014397	/nfs/dbraw/zinc/01/43/97/563014397.db2.gz	MIRSINXPRKRHBF-HZYJKNPPSA-N	0	2	453.495	4.588	10	30		JJEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccco2)cc1	ZINC000013139354	562961626	/nfs/dbraw/zinc/96/16/26/562961626.db2.gz	RLSZUXFYPBXFOS-KHUIZHDGSA-N	0	2	453.495	4.588	10	30		JJEELN
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccco2)cc1	ZINC000013139354	562961629	/nfs/dbraw/zinc/96/16/29/562961629.db2.gz	RLSZUXFYPBXFOS-KHUIZHDGSA-N	0	2	453.495	4.588	10	30		JJEELN
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1Cl	ZINC000009335507	524641706	/nfs/dbraw/zinc/64/17/06/524641706.db2.gz	FSLKMWZUPHKUET-LPYMAVHISA-N	0	2	460.899	4.504	10	30		JJEELN
Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(O)c(I)c3)S2)cc1	ZINC000033457457	525970002	/nfs/dbraw/zinc/97/00/02/525970002.db2.gz	BWVULCNQZDLDBS-ZSOIEALJSA-N	0	2	470.719	4.850	10	30		JJEELN
COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1	ZINC000013138417	562961670	/nfs/dbraw/zinc/96/16/70/562961670.db2.gz	MIRSINXPRKRHBF-UOODYVSWSA-N	0	2	453.495	4.588	10	30		JJEELN
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1	ZINC000013138417	562961671	/nfs/dbraw/zinc/96/16/71/562961671.db2.gz	MIRSINXPRKRHBF-UOODYVSWSA-N	0	2	453.495	4.588	10	30		JJEELN
C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	ZINC000033411589	518315526	/nfs/dbraw/zinc/31/55/26/518315526.db2.gz	CCOUJBINBVWXJT-YVLHZVERSA-N	0	2	483.318	4.593	10	30		JJEELN
COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2c(F)cccc2Cl)c([N+](=O)[O-])c1	ZINC000009403173	524646344	/nfs/dbraw/zinc/64/63/44/524646344.db2.gz	ZMZPSFZBEULSLQ-FSJBWODESA-N	0	2	478.889	4.643	10	30		JJEELN
CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc2ccccc21	ZINC000020573067	555824905	/nfs/dbraw/zinc/82/49/05/555824905.db2.gz	WQDCPGDSAAJLPT-QFIPXVFZSA-N	0	2	470.554	4.980	10	30		JJEELN
CC[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc2ccccc21	ZINC000020573064	555824983	/nfs/dbraw/zinc/82/49/83/555824983.db2.gz	WQDCPGDSAAJLPT-JOCHJYFZSA-N	0	2	470.554	4.980	10	30		JJEELN
C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC	ZINC000059198402	195394948	/nfs/dbraw/zinc/39/49/48/195394948.db2.gz	CANPKLXHJLLJMW-OVCLIPMQSA-N	0	2	489.709	4.630	10	30		JJEELN
C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC	ZINC000033295571	519126139	/nfs/dbraw/zinc/12/61/39/519126139.db2.gz	XJTSXNLZHDKJFS-YVLHZVERSA-N	0	2	471.307	4.702	10	30		JJEELN