smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1	ZINC000004590558	204055948	/nfs/dbraw/zinc/05/59/48/204055948.db2.gz	AXVFYGUWRDKMSD-HNNXBMFYSA-N	-1	2	399.428	2.641	50	30		GFEALM
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1	ZINC000004590558	204055951	/nfs/dbraw/zinc/05/59/51/204055951.db2.gz	AXVFYGUWRDKMSD-HNNXBMFYSA-N	-1	2	399.428	2.641	50	30		GFEALM
O=C([O-])c1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)cc1	ZINC000004689334	204064167	/nfs/dbraw/zinc/06/41/67/204064167.db2.gz	JTVNZXVKLDGRBJ-AWEZNQCLSA-N	-1	2	387.392	2.772	50	30		GFEALM
O=C([O-])c1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1	ZINC000004689334	204064169	/nfs/dbraw/zinc/06/41/69/204064169.db2.gz	JTVNZXVKLDGRBJ-AWEZNQCLSA-N	-1	2	387.392	2.772	50	30		GFEALM
[O-]c1c(Br)cc(C=Nn2cn[nH]c2=S)c(O)c1Br	ZINC000005459265	204133597	/nfs/dbraw/zinc/13/35/97/204133597.db2.gz	LQYMLHDJUGHEAH-XNJYKOPJSA-N	-1	2	394.048	2.759	50	30		GFEALM
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000018085002	525393151	/nfs/dbraw/zinc/39/31/51/525393151.db2.gz	PDMQOJQHAOIIAI-SFHVURJKSA-N	-1	2	397.383	2.891	50	30		GFEALM
COc1cccc(NC(=O)CC2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000004673486	526182274	/nfs/dbraw/zinc/18/22/74/526182274.db2.gz	VNRJNQGXQOCWIO-OAHLLOKOSA-N	-1	2	399.428	2.641	50	30		GFEALM
COc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000004673486	526182278	/nfs/dbraw/zinc/18/22/78/526182278.db2.gz	VNRJNQGXQOCWIO-OAHLLOKOSA-N	-1	2	399.428	2.641	50	30		GFEALM
CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000018156278	207094130	/nfs/dbraw/zinc/09/41/30/207094130.db2.gz	ZUDZKDRBPGINOQ-INIZCTEOSA-N	-1	2	382.328	2.782	50	30		GFEALM
Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000004680714	570829189	/nfs/dbraw/zinc/82/91/89/570829189.db2.gz	BPKINFNXKMGPIZ-HNNXBMFYSA-N	-1	2	383.429	2.941	50	30		GFEALM
Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000004680714	570829195	/nfs/dbraw/zinc/82/91/95/570829195.db2.gz	BPKINFNXKMGPIZ-HNNXBMFYSA-N	-1	2	383.429	2.941	50	30		GFEALM
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000018128995	525392679	/nfs/dbraw/zinc/39/26/79/525392679.db2.gz	XOQUMJXCABZEBS-SFHVURJKSA-N	-1	2	397.383	2.891	50	30		GFEALM
Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000004680713	570828964	/nfs/dbraw/zinc/82/89/64/570828964.db2.gz	BPKINFNXKMGPIZ-OAHLLOKOSA-N	-1	2	383.429	2.941	50	30		GFEALM
Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000004680713	570828966	/nfs/dbraw/zinc/82/89/66/570828966.db2.gz	BPKINFNXKMGPIZ-OAHLLOKOSA-N	-1	2	383.429	2.941	50	30		GFEALM
CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000842114	212189048	/nfs/dbraw/zinc/18/90/48/212189048.db2.gz	INEBCABROWTEGI-INIZCTEOSA-N	-1	2	382.328	2.782	50	30		GFEALM
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000018099103	525226081	/nfs/dbraw/zinc/22/60/81/525226081.db2.gz	XOQUMJXCABZEBS-GOSISDBHSA-N	-1	2	397.383	2.891	50	30		GFEALM
O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000019794388	527589718	/nfs/dbraw/zinc/58/97/18/527589718.db2.gz	QJNAJPMPXOWBGF-QGZVFWFLSA-N	-1	2	396.355	2.648	50	30		GFEALM
COc1cccc(NC(=O)CC2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000004673487	526181901	/nfs/dbraw/zinc/18/19/01/526181901.db2.gz	VNRJNQGXQOCWIO-HNNXBMFYSA-N	-1	2	399.428	2.641	50	30		GFEALM
COc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000004673487	526181919	/nfs/dbraw/zinc/18/19/19/526181919.db2.gz	VNRJNQGXQOCWIO-HNNXBMFYSA-N	-1	2	399.428	2.641	50	30		GFEALM
CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004813386	570407700	/nfs/dbraw/zinc/40/77/00/570407700.db2.gz	DJVPHIPYXHBCIB-MRXNPFEDSA-N	-1	2	382.328	2.782	50	30		GFEALM
CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000004888805	204087105	/nfs/dbraw/zinc/08/71/05/204087105.db2.gz	HZFYWUSYLNQQGO-INIZCTEOSA-N	-1	2	382.328	2.782	50	30		GFEALM
C=CC[NH+]1CCN(Cc2ccc(-c3nc(-c4cccnc4)cc(=O)[nH]3)cc2)CC1	ZINC000048156054	570964763	/nfs/dbraw/zinc/96/47/63/570964763.db2.gz	SOEGFDSMYNATMV-UHFFFAOYSA-N	-1	2	387.487	2.803	50	30		GFEALM
CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004813387	204078562	/nfs/dbraw/zinc/07/85/62/204078562.db2.gz	DJVPHIPYXHBCIB-INIZCTEOSA-N	-1	2	382.328	2.782	50	30		GFEALM
CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000017858393	519369138	/nfs/dbraw/zinc/36/91/38/519369138.db2.gz	ZUDZKDRBPGINOQ-MRXNPFEDSA-N	-1	2	382.328	2.782	50	30		GFEALM
C=CCn1c(=O)c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c([O-])c2ccccc21	ZINC000100502053	519152097	/nfs/dbraw/zinc/15/20/97/519152097.db2.gz	AXZJVWGTQMKDNU-UHFFFAOYSA-N	-1	2	381.344	2.759	50	30		GFEALM
O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000019794387	527589804	/nfs/dbraw/zinc/58/98/04/527589804.db2.gz	QJNAJPMPXOWBGF-KRWDZBQOSA-N	-1	2	396.355	2.648	50	30		GFEALM
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000005062168	204108982	/nfs/dbraw/zinc/10/89/82/204108982.db2.gz	DSKSTVDHQNBVKI-GOSISDBHSA-N	-1	2	397.383	2.891	50	30		GFEALM
C#Cc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])sc2Br)c1	ZINC000032589741	518366870	/nfs/dbraw/zinc/36/68/70/518366870.db2.gz	QYWUFKRBJNDKGI-UHFFFAOYSA-N	-1	2	386.248	2.991	50	30		GFEALM
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000020112819	206297464	/nfs/dbraw/zinc/29/74/64/206297464.db2.gz	LJBCVRCSCRWFNO-SFHVURJKSA-N	-1	2	397.383	2.891	50	30		GFEALM
O=C([O-])c1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)cc1	ZINC000004689335	570834896	/nfs/dbraw/zinc/83/48/96/570834896.db2.gz	JTVNZXVKLDGRBJ-CQSZACIVSA-N	-1	2	387.392	2.772	50	30		GFEALM
O=C([O-])c1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1	ZINC000004689335	570834901	/nfs/dbraw/zinc/83/49/01/570834901.db2.gz	JTVNZXVKLDGRBJ-CQSZACIVSA-N	-1	2	387.392	2.772	50	30		GFEALM
COc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1	ZINC000004590555	570897211	/nfs/dbraw/zinc/89/72/11/570897211.db2.gz	AXVFYGUWRDKMSD-OAHLLOKOSA-N	-1	2	399.428	2.641	50	30		GFEALM
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1	ZINC000004590555	570897217	/nfs/dbraw/zinc/89/72/17/570897217.db2.gz	AXVFYGUWRDKMSD-OAHLLOKOSA-N	-1	2	399.428	2.641	50	30		GFEALM
CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000842115	209272095	/nfs/dbraw/zinc/27/20/95/209272095.db2.gz	INEBCABROWTEGI-MRXNPFEDSA-N	-1	2	382.328	2.782	50	30		GFEALM
CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000004888803	570415644	/nfs/dbraw/zinc/41/56/44/570415644.db2.gz	HZFYWUSYLNQQGO-MRXNPFEDSA-N	-1	2	382.328	2.782	50	30		GFEALM
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000005062169	570427634	/nfs/dbraw/zinc/42/76/34/570427634.db2.gz	DSKSTVDHQNBVKI-SFHVURJKSA-N	-1	2	397.383	2.891	50	30		GFEALM
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000020112823	212152114	/nfs/dbraw/zinc/15/21/14/212152114.db2.gz	LJBCVRCSCRWFNO-GOSISDBHSA-N	-1	2	397.383	2.891	50	30		GFEALM