smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)ncn1	ZINC000017098795	556663700	/nfs/dbraw/zinc/66/37/00/556663700.db2.gz	OCMGHJQQJHVDQY-CABCVRRESA-N	-1	2	434.474	2.116	50	0		IEAALM
Cc1noc(C)c1C[NH+]1CCN([C@@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1	ZINC000036358224	569085059	/nfs/dbraw/zinc/08/50/59/569085059.db2.gz	PPZPBTGNRCAQAG-HXUWFJFHSA-N	-1	2	426.473	2.425	50	0		IEAALM
Cc1noc(C)c1CN1CC[NH+]([C@@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1	ZINC000036358224	569085060	/nfs/dbraw/zinc/08/50/60/569085060.db2.gz	PPZPBTGNRCAQAG-HXUWFJFHSA-N	-1	2	426.473	2.425	50	0		IEAALM
O=S(=O)(Cc1noc2ccccc12)[N-]c1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000096124206	569385495	/nfs/dbraw/zinc/38/54/95/569385495.db2.gz	KJXVWWNLWSTCIQ-UHFFFAOYSA-N	-1	2	445.482	2.361	50	0		IEAALM
CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000035397405	520587218	/nfs/dbraw/zinc/58/72/18/520587218.db2.gz	COUBQWSAQKEHGN-UHFFFAOYSA-N	-1	2	439.515	2.422	50	0		IEAALM
CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])C1	ZINC000035397287	521122633	/nfs/dbraw/zinc/12/26/33/521122633.db2.gz	QORCGYYGILPHRB-GFCCVEGCSA-N	-1	2	439.515	2.422	50	0		IEAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000006156147	556078558	/nfs/dbraw/zinc/07/85/58/556078558.db2.gz	CUOFGCXRXKCHRG-SJORKVTESA-N	-1	2	430.486	2.500	50	0		IEAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000006156148	556078602	/nfs/dbraw/zinc/07/86/02/556078602.db2.gz	CUOFGCXRXKCHRG-IRXDYDNUSA-N	-1	2	430.486	2.500	50	0		IEAALM
COC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)Nc3nccs3)c2)o1	ZINC000072313001	556688372	/nfs/dbraw/zinc/68/83/72/556688372.db2.gz	XHQSMLAJDHUEGB-UHFFFAOYSA-N	-1	2	443.484	2.124	50	0		IEAALM
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccccc2-n2cncn2)c1OC	ZINC000012520861	521933903	/nfs/dbraw/zinc/93/39/03/521933903.db2.gz	XZCNWBADZDJWMR-BQYQJAHWSA-N	-1	2	430.442	2.183	50	0		IEAALM
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C([O-])=C1C(=O)Nc2ccccc21	ZINC000102232471	557315149	/nfs/dbraw/zinc/31/51/49/557315149.db2.gz	MFPNPSMNBSFDGQ-HNNXBMFYSA-N	-1	2	442.478	2.187	50	0		IEAALM
COCCOc1cc(NS(=O)(=O)c2ccsc2C(=O)OC)c(C(=O)[O-])cc1OC	ZINC000022835963	524041222	/nfs/dbraw/zinc/04/12/22/524041222.db2.gz	JKHMXMKSHXWCBP-UHFFFAOYSA-N	-1	2	445.471	2.068	50	0		IEAALM
COc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)ncn1	ZINC000017098796	556663738	/nfs/dbraw/zinc/66/37/38/556663738.db2.gz	OCMGHJQQJHVDQY-GJZGRUSLSA-N	-1	2	434.474	2.116	50	0		IEAALM
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(O)nc([O-])n(-c2ccc(C(=O)[O-])cc2)c1=O	ZINC000009331433	569523030	/nfs/dbraw/zinc/52/30/30/569523030.db2.gz	GISWXJGBESOJCZ-LJQANCHMSA-N	-1	2	448.435	2.067	50	0	biogenic	IEAALM
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])nc(O)n(-c2ccc(C(=O)[O-])cc2)c1=O	ZINC000009331433	569523031	/nfs/dbraw/zinc/52/30/31/569523031.db2.gz	GISWXJGBESOJCZ-LJQANCHMSA-N	-1	2	448.435	2.067	50	0	biogenic	IEAALM
COc1cccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCSCC4)c3[O-])CC2)c1	ZINC000101408463	557284116	/nfs/dbraw/zinc/28/41/16/557284116.db2.gz	MYGKNGVJLAWQAL-UHFFFAOYSA-N	-1	2	431.558	2.225	50	0		IEAALM
COc1ccc(S(=O)(=O)Nc2cccc3c[nH]nc32)c([N-]S(=O)(=O)C(F)F)c1	ZINC000089432844	568924830	/nfs/dbraw/zinc/92/48/30/568924830.db2.gz	NNPATEJNNDWCHQ-UHFFFAOYSA-N	-1	2	432.430	2.337	50	0		IEAALM
COc1cc(OC)c(NS(=O)(=O)c2cnc3c(Cl)c(C)nn3c2)c(C(=O)[O-])c1	ZINC000089534520	568936478	/nfs/dbraw/zinc/93/64/78/568936478.db2.gz	YNEGMRGVSOEQMM-UHFFFAOYSA-N	-1	2	426.838	2.207	50	0		IEAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000006156150	556078647	/nfs/dbraw/zinc/07/86/47/556078647.db2.gz	CUOFGCXRXKCHRG-DLBZAZTESA-N	-1	2	430.486	2.500	50	0		IEAALM
O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1	ZINC000013278360	556501388	/nfs/dbraw/zinc/50/13/88/556501388.db2.gz	KBUCSBLPAOYUON-UHFFFAOYSA-N	-1	2	433.467	2.381	50	0		IEAALM
COc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)ncn1	ZINC000017098797	556663788	/nfs/dbraw/zinc/66/37/88/556663788.db2.gz	OCMGHJQQJHVDQY-HUUCEWRRSA-N	-1	2	434.474	2.116	50	0		IEAALM
Cc1noc(C)c1C[NH+]1CCN([C@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036358368	569085033	/nfs/dbraw/zinc/08/50/33/569085033.db2.gz	BYQAWRXWDPLTQU-FQEVSTJZSA-N	-1	2	426.473	2.425	50	0		IEAALM
Cc1noc(C)c1C[NH+]1CCN([C@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1	ZINC000036358223	569085039	/nfs/dbraw/zinc/08/50/39/569085039.db2.gz	PPZPBTGNRCAQAG-FQEVSTJZSA-N	-1	2	426.473	2.425	50	0		IEAALM
Cc1noc(C)c1CN1CC[NH+]([C@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1	ZINC000036358223	569085041	/nfs/dbraw/zinc/08/50/41/569085041.db2.gz	PPZPBTGNRCAQAG-FQEVSTJZSA-N	-1	2	426.473	2.425	50	0		IEAALM
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)nn1	ZINC000002343837	555770542	/nfs/dbraw/zinc/77/05/42/555770542.db2.gz	WWQJMQMALOQQBJ-UHFFFAOYSA-N	-1	2	428.426	2.237	50	0	in-vitro	IEAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000006156149	556078628	/nfs/dbraw/zinc/07/86/28/556078628.db2.gz	CUOFGCXRXKCHRG-IAGOWNOFSA-N	-1	2	430.486	2.500	50	0		IEAALM
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C([O-])=C1C(=O)Nc2ccccc21	ZINC000102232468	557315117	/nfs/dbraw/zinc/31/51/17/557315117.db2.gz	MFPNPSMNBSFDGQ-OAHLLOKOSA-N	-1	2	442.478	2.187	50	0		IEAALM
Cc1noc(C)c1C[NH+]1CCN([C@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036354333	569084207	/nfs/dbraw/zinc/08/42/07/569084207.db2.gz	PHXXAZZKWRCMNY-FQEVSTJZSA-N	-1	2	426.473	2.425	50	0		IEAALM
Cc1nc2[nH]c(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)nn2c(=O)c1Cc1ccccc1	ZINC000020463238	527200971	/nfs/dbraw/zinc/20/09/71/527200971.db2.gz	DZMOYTYKGWFUGW-UHFFFAOYSA-N	-1	2	429.392	2.228	50	0		IEAALM
CCOc1ccc(F)c(C(=O)[O-])c1NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000072301056	556524189	/nfs/dbraw/zinc/52/41/89/556524189.db2.gz	FFUHMGNZMKHHPB-UHFFFAOYSA-N	-1	2	425.438	2.288	50	0		IEAALM
Cc1noc(C)c1C[NH+]1CCN([C@@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036354335	569084213	/nfs/dbraw/zinc/08/42/13/569084213.db2.gz	PHXXAZZKWRCMNY-HXUWFJFHSA-N	-1	2	426.473	2.425	50	0		IEAALM
COc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)ncn1	ZINC000017098798	556663765	/nfs/dbraw/zinc/66/37/65/556663765.db2.gz	OCMGHJQQJHVDQY-LSDHHAIUSA-N	-1	2	434.474	2.116	50	0		IEAALM
CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])C1	ZINC000035397288	521305113	/nfs/dbraw/zinc/30/51/13/521305113.db2.gz	QORCGYYGILPHRB-LBPRGKRZSA-N	-1	2	439.515	2.422	50	0		IEAALM
Cc1noc(C)c1C[NH+]1CCN([C@@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036358369	569085011	/nfs/dbraw/zinc/08/50/11/569085011.db2.gz	BYQAWRXWDPLTQU-HXUWFJFHSA-N	-1	2	426.473	2.425	50	0		IEAALM