smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1OCc1ccccc1	ZINC000002320882	557336992	/nfs/dbraw/zinc/33/69/92/557336992.db2.gz	LIIPJIDGBHWUKM-IWIPYMOSSA-N	-1	0	422.554	5.458	10	30		HKEERM
CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3C3CCCCC3)ccc21	ZINC000002321965	557337157	/nfs/dbraw/zinc/33/71/57/557337157.db2.gz	QKYLORIVDIBZMX-IWIPYMOSSA-N	-1	0	403.555	5.998	10	30		HKEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@H](CC[C@H]3CC=CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000004323792	557541021	/nfs/dbraw/zinc/54/10/21/557541021.db2.gz	VJUBSLKIYODGNM-KHDWFDDDSA-N	-1	0	405.538	5.678	10	30		HKEERM
C[C@]1(C(=O)[O-])CC[C@@H]2[C@@H](CC[C@H]3CC=CC[C@]23C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000004323793	557541353	/nfs/dbraw/zinc/54/13/53/557541353.db2.gz	VJUBSLKIYODGNM-MOGMRETQSA-N	-1	0	405.538	5.678	10	30		HKEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@H]3CC=CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000004323794	557541404	/nfs/dbraw/zinc/54/14/04/557541404.db2.gz	VJUBSLKIYODGNM-HGFVTJJGSA-N	-1	0	405.538	5.678	10	30		HKEERM
CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2cc(O)c3c(c2)C=CC(C)(C)O3)c1[O-]	ZINC000005854540	291286415	/nfs/dbraw/zinc/28/64/15/291286415.db2.gz	DYPJOHFWCNIBKZ-RMKNXTFCSA-N	-1	0	406.478	5.392	10	30	biogenic,in-vitro	HKEERM
O=C(Nc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-])C12CC3CC(CC(C3)C1)C2	ZINC000005946052	557681906	/nfs/dbraw/zinc/68/19/06/557681906.db2.gz	TWJYCNVHCFRJRR-AFUMVMLFSA-N	-1	0	419.481	5.206	10	30		HKEERM
[O-]/N=C(\CSc1nc2c(n1Cc1ccccc1)CCCC2)c1ccc(Cl)cc1	ZINC000006188331	557693408	/nfs/dbraw/zinc/69/34/08/557693408.db2.gz	QNIQCTGOUBIOKY-LKUDQCMESA-N	-1	0	411.958	5.434	10	30		HKEERM
C=C(C)[C@@H](CC=C(C)C)Cc1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)cc3)oc1-2	ZINC000014760147	291281175	/nfs/dbraw/zinc/28/11/75/291281175.db2.gz	RLJJIYPLHFCLRD-INIZCTEOSA-N	-1	0	422.477	5.374	10	30	biogenic,in-vitro	HKEERM
C=C(C)[C@H](CC=C(C)C)Cc1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)cc3)oc1-2	ZINC000014760149	291281723	/nfs/dbraw/zinc/28/17/23/291281723.db2.gz	RLJJIYPLHFCLRD-MRXNPFEDSA-N	-1	0	422.477	5.374	10	30	biogenic,in-vitro	HKEERM
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c([O-])cc(O)c2c1occ(-c1ccc(O)cc1)c2=O	ZINC000015216036	559144008	/nfs/dbraw/zinc/14/40/08/559144008.db2.gz	LRYZMDSDXSWBMU-ZWKOTPCHSA-N	-1	0	404.462	5.593	10	30	biogenic	HKEERM
CCN1C(=O)/C(=C/c2cccc3ccccc23)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016681898	558799529	/nfs/dbraw/zinc/79/95/29/558799529.db2.gz	NHORGXJRKUCYQY-YKQZMZHDSA-N	-1	0	402.475	5.162	10	30		HKEERM
CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000016948813	518457927	/nfs/dbraw/zinc/45/79/27/518457927.db2.gz	ODWHETBLRDAKDF-MSXFZWOLSA-N	-1	0	416.428	5.243	10	30		HKEERM
CCc1ccc2c(c1)C(=N[N-]c1nc(-c3ccc(Cl)cc3Cl)cs1)C(=O)N2	ZINC000017090988	558819546	/nfs/dbraw/zinc/81/95/46/558819546.db2.gz	QXPBYLLOTUNZAA-UHFFFAOYSA-N	-1	0	417.321	5.448	10	30		HKEERM
CN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000033293676	523674696	/nfs/dbraw/zinc/67/46/96/523674696.db2.gz	ZUKPTIXROMTLIL-DBPHPPTCSA-N	-1	0	422.437	5.018	10	30		HKEERM
CN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000033632846	523674923	/nfs/dbraw/zinc/67/49/23/523674923.db2.gz	GXYCQEANCBYSPN-DBPHPPTCSA-N	-1	0	422.437	5.018	10	30		HKEERM
COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1CSc1nc2ccccc2[nH]1	ZINC000035148190	523401275	/nfs/dbraw/zinc/40/12/75/523401275.db2.gz	UFNLYTFZOAXQMS-ZRDIBKRKSA-N	-1	0	416.502	5.466	10	30		HKEERM
O=C([O-])/C(Cl)=C(Cl)\C=N\c1ccc(Oc2ccc(Cl)cc2Cl)nc1	ZINC000035200100	527543502	/nfs/dbraw/zinc/54/35/02/527543502.db2.gz	NYIQQSLPBHLHKG-HWVSIFCNSA-N	-1	0	406.052	5.657	10	30		HKEERM
COc1cc(C)c(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1C(C)C	ZINC000038138800	522181681	/nfs/dbraw/zinc/18/16/81/522181681.db2.gz	WWDLRUCZNAAYJK-KDUMPSMXSA-N	-1	0	424.522	5.059	10	30		HKEERM
CC(C)c1cccc2[nH]c(C=CC(=O)C[C@](C)(O)CC(=O)[O-])c(-c3ccc(F)cc3)c21	ZINC000049588216	519843874	/nfs/dbraw/zinc/84/38/74/519843874.db2.gz	GLIUXTTUSMKQTF-CJZRDCOESA-N	-1	0	423.484	5.296	10	30		HKEERM
CC(C)c1cccc2[nH]c(C=CC(=O)C[C@@](C)(O)CC(=O)[O-])c(-c3ccc(F)cc3)c21	ZINC000049588218	519844007	/nfs/dbraw/zinc/84/40/07/519844007.db2.gz	GLIUXTTUSMKQTF-ZEWVGQQJSA-N	-1	0	423.484	5.296	10	30		HKEERM
CCCCCCCCCCCCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1	ZINC000059199623	520015761	/nfs/dbraw/zinc/01/57/61/520015761.db2.gz	IWBHWAAZARLPJZ-JOCHJYFZSA-N	-1	0	423.619	5.388	10	30		HKEERM
CCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]	ZINC000060087408	519995228	/nfs/dbraw/zinc/99/52/28/519995228.db2.gz	LGFIRJFZBSYRDL-UHFFFAOYSA-N	-1	0	406.673	7.628	10	30		HKEERM
CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-]	ZINC000071129795	519969739	/nfs/dbraw/zinc/96/97/39/519969739.db2.gz	GXJQMKFJQFGQKV-KHPPLWFESA-N	-1	0	403.629	5.370	10	30		HKEERM
C=CCCCCCC[C@@](C)(C(=O)[O-])N(C=O)OCC1c2ccccc2-c2ccccc21	ZINC000095611357	568935997	/nfs/dbraw/zinc/93/59/97/568935997.db2.gz	JVIRYACVCJOJOT-SANMLTNESA-N	-1	0	421.537	5.559	10	30		HKEERM
C=CCCCCCC[C@](C)(C(=O)[O-])N(C=O)OCC1c2ccccc2-c2ccccc21	ZINC000095611359	518699484	/nfs/dbraw/zinc/69/94/84/518699484.db2.gz	JVIRYACVCJOJOT-AREMUKBSSA-N	-1	0	421.537	5.559	10	30		HKEERM
CCCCCCCCCCCCCCCc1cc(O[C@@H](C)C(=O)[O-])ccc1Cl	ZINC000095677977	520005111	/nfs/dbraw/zinc/00/51/11/520005111.db2.gz	BXCGNVVWPJBXIW-FQEVSTJZSA-N	-1	0	411.026	7.826	10	30		HKEERM
CCCCCCCCCCCCCCCCCC(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000100037065	519992425	/nfs/dbraw/zinc/99/24/25/519992425.db2.gz	LFJCOCIWYMNCII-UHFFFAOYSA-N	-1	0	423.663	6.753	10	30		HKEERM
CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)[O-])cc1	ZINC000100309103	519995034	/nfs/dbraw/zinc/99/50/34/519995034.db2.gz	FKWGPLSJOABHDC-UHFFFAOYSA-N	-1	0	417.634	7.376	10	30		HKEERM
CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C([O-])C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000100772688	571816370	/nfs/dbraw/zinc/81/63/70/571816370.db2.gz	WYJNATSMJAUNMZ-FQEVSTJZSA-N	-1	0	414.586	6.237	10	30	endogenous,in-man	HKEERM
CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C([O-])C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000100772689	571816340	/nfs/dbraw/zinc/81/63/40/571816340.db2.gz	WYJNATSMJAUNMZ-HXUWFJFHSA-N	-1	0	414.586	6.237	10	30	endogenous,in-man	HKEERM
CCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)[O-])cc2)cc1	ZINC000101005809	520018483	/nfs/dbraw/zinc/01/84/83/520018483.db2.gz	CAJRDPAKZSISMU-UHFFFAOYSA-N	-1	0	412.526	6.514	10	30		HKEERM
CCN1C(=O)/C(=C/c2cccc3ccccc23)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000101132696	521512816	/nfs/dbraw/zinc/51/28/16/521512816.db2.gz	NHORGXJRKUCYQY-QIEPSYMVSA-N	-1	0	402.475	5.162	10	30		HKEERM
CCCCCC[C@@H](C)[N-]C(=O)[C@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000106884488	559163956	/nfs/dbraw/zinc/16/39/56/559163956.db2.gz	XSOKDZUKLWTINT-SCZZXKLOSA-N	-1	0	408.280	5.031	10	30		HKEERM
CCCCCC[C@H](C)[N-]C(=O)[C@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000106884492	559163950	/nfs/dbraw/zinc/16/39/50/559163950.db2.gz	XSOKDZUKLWTINT-WPRPVWTQSA-N	-1	0	408.280	5.031	10	30		HKEERM
CCCCCC[C@@H](C)[N-]C(=O)[C@@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000106884496	559163936	/nfs/dbraw/zinc/16/39/36/559163936.db2.gz	XSOKDZUKLWTINT-PSASIEDQSA-N	-1	0	408.280	5.031	10	30		HKEERM
CCCCCC[C@H](C)[N-]C(=O)[C@@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000106884498	559163969	/nfs/dbraw/zinc/16/39/69/559163969.db2.gz	XSOKDZUKLWTINT-WCBMZHEXSA-N	-1	0	408.280	5.031	10	30		HKEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)/C(C)=C\C)[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000139462557	560045177	/nfs/dbraw/zinc/04/51/77/560045177.db2.gz	HCVOJPQEMAKKFV-TXPCZTDQSA-N	-1	0	400.559	5.528	10	30	biogenic	HKEERM
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccccc1C(=O)[O-]	ZINC000198752349	569318643	/nfs/dbraw/zinc/31/86/43/569318643.db2.gz	JTWYJIKVIGLJDW-UHFFFAOYSA-N	-1	0	410.620	6.640	10	30		HKEERM
C[C@]1(C(=O)[O-])CC[C@@H]2[C@@H](CC[C@@H]3CC=CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000215738636	568461579	/nfs/dbraw/zinc/46/15/79/568461579.db2.gz	VJUBSLKIYODGNM-LHRJQREASA-N	-1	0	405.538	5.678	10	30		HKEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@@H]3CC=CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000215738687	568461537	/nfs/dbraw/zinc/46/15/37/568461537.db2.gz	VJUBSLKIYODGNM-KGJVKFDESA-N	-1	0	405.538	5.678	10	30		HKEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@H](CC[C@@H]3CC=CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000215738781	568461701	/nfs/dbraw/zinc/46/17/01/568461701.db2.gz	VJUBSLKIYODGNM-GOUVMTJSSA-N	-1	0	405.538	5.678	10	30		HKEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)/C(C)=C/C)[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000238748848	559016865	/nfs/dbraw/zinc/01/68/65/559016865.db2.gz	HCVOJPQEMAKKFV-ZRAJGRQHSA-N	-1	0	400.559	5.528	10	30	biogenic	HKEERM
COc1ccc(C(N=Nc2nc(C)c(C)s2)N=Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000252496658	569372094	/nfs/dbraw/zinc/37/20/94/569372094.db2.gz	PODDFZINOSTYRE-GJHMYLDPSA-N	-1	0	409.471	5.024	10	30		HKEERM
CCCCCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1	ZINC000254524125	569374833	/nfs/dbraw/zinc/37/48/33/569374833.db2.gz	XVLJZDLCUULIPN-UHFFFAOYSA-N	-1	0	422.598	6.356	10	30		HKEERM