smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2\CCC/C(=C/c3cc(O)c(OC)c(Cl)c3)C2=O)cc(Cl)c1[O-]	ZINC000033457456	521963804	/nfs/dbraw/zinc/96/38/04/521963804.db2.gz	TYDRJXNCYVKYQC-GEMWTQJRSA-N	-1	3	435.303	5.642	10	30		IKEEHM
CC1=CC(=O)C=CC1/N=N/c1ccc(/N=N/c2ccccc2)c2cc(S(=O)(=O)[O-])ccc12	ZINC000084403504	520849351	/nfs/dbraw/zinc/84/93/51/520849351.db2.gz	ZMEZJSVGPXLJQM-YDTYBPBWSA-N	-1	3	446.488	6.039	10	30		IKEEHM
FC(F)(F)c1ccc(Cl)c(N=C([S-])NN=Cc2ccccc2C(F)(F)F)c1	ZINC000012624450	527683253	/nfs/dbraw/zinc/68/32/53/527683253.db2.gz	FGYCWERIGYPTAB-KTZMUZOWSA-N	-1	3	425.785	6.109	10	30		IKEEHM
C=CCc1cccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2cccc(CC=C)c2O)c1[O-]	ZINC000020161173	556993705	/nfs/dbraw/zinc/99/37/05/556993705.db2.gz	GCSOQTVZDUNLIC-UPKGHWAZSA-N	-1	3	439.515	5.155	10	30		IKEEHM
C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	ZINC000014711632	563014950	/nfs/dbraw/zinc/01/49/50/563014950.db2.gz	LTTQKYMNTNISSZ-HJPURHCSSA-N	-1	3	438.520	5.610	10	30	in-vivo	IKEEHM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000002529782	556721995	/nfs/dbraw/zinc/72/19/95/556721995.db2.gz	LTTQKYMNTNISSZ-WAIKUNEKSA-N	-1	3	438.520	5.610	10	30		IKEEHM
C=CCc1cccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2cccc(CC=C)c2O)c1[O-]	ZINC000020161170	556993679	/nfs/dbraw/zinc/99/36/79/556993679.db2.gz	GCSOQTVZDUNLIC-CPVAOEHFSA-N	-1	3	439.515	5.155	10	30		IKEEHM
COc1ccccc1CSc1nnc([N-][NH+]=Cc2cccc(Oc3ccccc3)c2)[n-]1	ZINC000020274882	557005468	/nfs/dbraw/zinc/00/54/68/557005468.db2.gz	VVIXGPBRZKRBEM-BUVRLJJBSA-N	-1	3	431.521	5.344	10	30		IKEEHM
COc1ccccc1CSc1nnc(NN=Cc2cccc(Oc3ccccc3)c2)[n-]1	ZINC000020274882	557005471	/nfs/dbraw/zinc/00/54/71/557005471.db2.gz	VVIXGPBRZKRBEM-BUVRLJJBSA-N	-1	3	431.521	5.344	10	30		IKEEHM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O	ZINC000014711615	560224678	/nfs/dbraw/zinc/22/46/78/560224678.db2.gz	YLTPWCZXKJSORQ-VOIUYBSRSA-N	-1	3	438.520	5.610	10	30	biogenic,in-vitro	IKEEHM
COc1cccc(C(=O)N[C@@H](C=Cc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])c1	ZINC000033420107	563084516	/nfs/dbraw/zinc/08/45/16/563084516.db2.gz	MIDIVLDQHNVZLB-FRHQNKJESA-N	-1	3	444.918	6.362	10	30		IKEEHM
O=C1O[C@H]2CCCC[C@@H]2C([N-]c2nc(-c3ccccc3)c(-c3ccccc3)s2)=C1[N+](=O)[O-]	ZINC000020530237	527102430	/nfs/dbraw/zinc/10/24/30/527102430.db2.gz	WMSMOSSVCBARER-ROUUACIJSA-N	-1	3	447.516	5.493	10	30		IKEEHM
C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O	ZINC000014711618	563014811	/nfs/dbraw/zinc/01/48/11/563014811.db2.gz	YLTPWCZXKJSORQ-FYSMJZIKSA-N	-1	3	438.520	5.610	10	30	biogenic,in-vitro	IKEEHM
CC1=CC(=O)C=CC1/N=N/c1ccc(/N=N/c2ccccc2)c2cc(S(=O)(=O)[O-])ccc12	ZINC000084403503	520850186	/nfs/dbraw/zinc/85/01/86/520850186.db2.gz	ZMEZJSVGPXLJQM-AHQOBRSLSA-N	-1	3	446.488	6.039	10	30		IKEEHM
O=C1O[C@@H]2CCCC[C@@H]2C([N-]c2nc(-c3ccccc3)c(-c3ccccc3)s2)=C1[N+](=O)[O-]	ZINC000020530235	527101157	/nfs/dbraw/zinc/10/11/57/527101157.db2.gz	WMSMOSSVCBARER-ZWKOTPCHSA-N	-1	3	447.516	5.493	10	30		IKEEHM
O=C1O[C@H]2CCCC[C@H]2C([N-]c2nc(-c3ccccc3)c(-c3ccccc3)s2)=C1[N+](=O)[O-]	ZINC000020530240	527101878	/nfs/dbraw/zinc/10/18/78/527101878.db2.gz	WMSMOSSVCBARER-MSOLQXFVSA-N	-1	3	447.516	5.493	10	30		IKEEHM
[O-]c1ccccc1/C=N/N=C(C(=N/N=C/c1ccccc1O)/c1ccccc1)\c1ccccc1	ZINC000008397724	556164474	/nfs/dbraw/zinc/16/44/74/556164474.db2.gz	CVOHNJLBUUXCCD-PKJJYICYSA-N	-1	3	446.510	5.444	10	30		IKEEHM
CCCCCC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1C1CCCCC1	ZINC000038450895	519922029	/nfs/dbraw/zinc/92/20/29/519922029.db2.gz	XBHWEGOSNNPLJL-HXUWFJFHSA-N	-1	3	434.374	5.706	10	30		IKEEHM
CCCCCC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1C1CCCCC1	ZINC000038450896	519922457	/nfs/dbraw/zinc/92/24/57/519922457.db2.gz	XBHWEGOSNNPLJL-FQEVSTJZSA-N	-1	3	434.374	5.706	10	30		IKEEHM
O=C1O[C@@H]2CCCC[C@H]2C([N-]c2nc(-c3ccccc3)c(-c3ccccc3)s2)=C1[N+](=O)[O-]	ZINC000020530239	527101236	/nfs/dbraw/zinc/10/12/36/527101236.db2.gz	WMSMOSSVCBARER-QZTJIDSGSA-N	-1	3	447.516	5.493	10	30		IKEEHM
O=C(Nc1cccc(Cl)c1)c1cccc(/N=C\c2cc(Br)ccc2[O-])c1	ZINC000012403608	527343949	/nfs/dbraw/zinc/34/39/49/527343949.db2.gz	MMQGQTLDPZPOHQ-FMCGGJTJSA-N	-1	3	429.701	5.811	10	30		IKEEHM
C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000014711626	563014929	/nfs/dbraw/zinc/01/49/29/563014929.db2.gz	LTTQKYMNTNISSZ-QMHKHESXSA-N	-1	3	438.520	5.610	10	30	biogenic,in-vitro	IKEEHM