smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1O[C@@H](CC(=O)[O-])Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@@H](CC(=O)[O-])O[C@H]4C)C3=O	ZINC000008585927	553080742	/nfs/dbraw/zinc/08/07/42/553080742.db2.gz	FBNNGLOOTUKVRQ-BKUVIOGVSA-N	-2	0	634.546	2.774	40	30	in-vitro	KFEBRL
C[C@@H]1O[C@@H](CC(=O)[O-])Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@@H](CC(=O)[O-])O[C@H]4C)C3=O	ZINC000008585928	553080751	/nfs/dbraw/zinc/08/07/51/553080751.db2.gz	FBNNGLOOTUKVRQ-FIQHERPVSA-N	-2	0	634.546	2.774	40	30	in-vitro	KFEBRL
C[C@H]1O[C@@H](CC(=O)[O-])Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@@H](CC(=O)[O-])O[C@@H]4C)C3=O	ZINC000008585929	553080771	/nfs/dbraw/zinc/08/07/71/553080771.db2.gz	FBNNGLOOTUKVRQ-KKOKHZNYSA-N	-2	0	634.546	2.774	40	30	in-vitro	KFEBRL
C[C@H]1O[C@H](CC(=O)[O-])Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@H](CC(=O)[O-])O[C@H]4C)C3=O	ZINC000008585930	553080777	/nfs/dbraw/zinc/08/07/77/553080777.db2.gz	FBNNGLOOTUKVRQ-IWDIQUIJSA-N	-2	0	634.546	2.774	40	30	in-vitro	KFEBRL
CN(CCO)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1	ZINC000012532258	553386632	/nfs/dbraw/zinc/38/66/32/553386632.db2.gz	JLJROIXJDZGXLO-BUVRLJJBSA-N	-2	0	513.532	2.968	40	30		KFEBRL
CN(CCO)c1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000014361244	553514530	/nfs/dbraw/zinc/51/45/30/553514530.db2.gz	KRJHDDMEYKJMKP-BUVRLJJBSA-N	-2	0	513.532	2.968	40	30		KFEBRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000034803452	554009164	/nfs/dbraw/zinc/00/91/64/554009164.db2.gz	DFKDOZMCHOGOBR-NCSQYGPNSA-N	-3	0	690.739	2.884	40	30	in-vivo	KFEBRL
C[C@@H]1CO[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)O1	ZINC000100035299	554188232	/nfs/dbraw/zinc/18/82/32/554188232.db2.gz	WUKGAAKKFUAUEK-MROZADKFSA-N	-2	0	524.205	2.972	40	30		KFEBRL
C[C@H]1CO[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)O1	ZINC000100035300	554188242	/nfs/dbraw/zinc/18/82/42/554188242.db2.gz	WUKGAAKKFUAUEK-VAYJURFESA-N	-2	0	524.205	2.972	40	30		KFEBRL
C[C@@H]1CO[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)O1	ZINC000100035303	554188279	/nfs/dbraw/zinc/18/82/79/554188279.db2.gz	WUKGAAKKFUAUEK-UOWFLXDJSA-N	-2	0	524.205	2.972	40	30		KFEBRL
C[C@H]1CO[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)O1	ZINC000100035305	554188304	/nfs/dbraw/zinc/18/83/04/554188304.db2.gz	WUKGAAKKFUAUEK-VPENINKCSA-N	-2	0	524.205	2.972	40	30		KFEBRL
COc1cccc(/C=N/N2C(=O)/C(=C/c3cccc(OC)c3OCC(=O)[O-])SC2=S)c1OCC(=O)[O-]	ZINC000101012858	554558451	/nfs/dbraw/zinc/55/84/51/554558451.db2.gz	WQEXMTUJYLWUAR-IJPJTEISSA-N	-2	0	532.552	2.866	40	30		KFEBRL
COc1cc(/C=N/N2C(=O)/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)SC2=S)ccc1OCC(=O)[O-]	ZINC000101090489	554581903	/nfs/dbraw/zinc/58/19/03/554581903.db2.gz	BMQUSIVATNOHOH-NSTUXYHDSA-N	-2	0	532.552	2.866	40	30		KFEBRL
CCCCC/C=C/C=C1/C(=O)C[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000101794211	554839156	/nfs/dbraw/zinc/83/91/56/554839156.db2.gz	PJVSKAKTGJJITI-LBUYSFNNSA-N	-2	0	623.769	2.819	40	30	in-vitro	KFEBRL
CCCCC/C=C/C=C1/C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000101794215	554839275	/nfs/dbraw/zinc/83/92/75/554839275.db2.gz	PJVSKAKTGJJITI-MECVLKQZSA-N	-2	0	623.769	2.819	40	30	in-vitro	KFEBRL
O=C([O-])CCCCCNS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NCCCCCC(=O)[O-])ccc1-2	ZINC000102415295	1059787234	/nfs/dbraw/zinc/78/72/34/1059787234.db2.gz	CQNRQFFADQOKDI-UHFFFAOYSA-N	-3	0	581.669	2.740	40	30		KFEBRL
O=[N+]([O-])c1cc(C2(c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1[O-]	ZINC000103651583	555461042	/nfs/dbraw/zinc/46/10/42/555461042.db2.gz	WFYIJZCRINGEDV-UHFFFAOYSA-N	-2	0	534.371	2.741	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918803	571445089	/nfs/dbraw/zinc/44/50/89/571445089.db2.gz	WYUHHNBNAWYJMG-AZPZYJHESA-N	-2	0	599.725	2.871	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918804	571445019	/nfs/dbraw/zinc/44/50/19/571445019.db2.gz	WYUHHNBNAWYJMG-WOWFUVDKSA-N	-2	0	599.725	2.871	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918805	571445094	/nfs/dbraw/zinc/44/50/94/571445094.db2.gz	WYUHHNBNAWYJMG-LFBAATARSA-N	-2	0	599.725	2.871	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918806	571445043	/nfs/dbraw/zinc/44/50/43/571445043.db2.gz	WYUHHNBNAWYJMG-AHQWMLICSA-N	-2	0	599.725	2.871	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918839	571445236	/nfs/dbraw/zinc/44/52/36/571445236.db2.gz	ZNPMAJFFZNNVII-YGFXRNGOSA-N	-2	0	500.592	2.730	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918840	571445197	/nfs/dbraw/zinc/44/51/97/571445197.db2.gz	ZNPMAJFFZNNVII-XMRLFLLTSA-N	-2	0	500.592	2.730	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118921204	571446151	/nfs/dbraw/zinc/44/61/51/571446151.db2.gz	WYUHHNBNAWYJMG-SSSAJMGWSA-N	-2	0	599.725	2.871	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118921206	571446176	/nfs/dbraw/zinc/44/61/76/571446176.db2.gz	WYUHHNBNAWYJMG-ZMANNESFSA-N	-2	0	599.725	2.871	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000217338033	571600765	/nfs/dbraw/zinc/60/07/65/571600765.db2.gz	WYUHHNBNAWYJMG-SBVGWQLOSA-N	-2	0	599.725	2.871	40	30		KFEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000217338123	571600789	/nfs/dbraw/zinc/60/07/89/571600789.db2.gz	WYUHHNBNAWYJMG-CJEGCIHYSA-N	-2	0	599.725	2.871	40	30		KFEBRL
C[C@@H]1CO[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)O1	ZINC000217360226	571600897	/nfs/dbraw/zinc/60/08/97/571600897.db2.gz	WUKGAAKKFUAUEK-WDCZJNDASA-N	-2	0	524.205	2.972	40	30		KFEBRL
C[C@@H]1CO[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)O1	ZINC000217360380	571600909	/nfs/dbraw/zinc/60/09/09/571600909.db2.gz	WUKGAAKKFUAUEK-WISUUJSJSA-N	-2	0	524.205	2.972	40	30		KFEBRL
C#CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000408944813	1059022141	/nfs/dbraw/zinc/02/21/41/1059022141.db2.gz	VLHGTMPHNDHNKP-OQLLNIDSSA-N	-2	0	546.273	2.676	40	30		KFEBRL
C#CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409074165	1059669273	/nfs/dbraw/zinc/66/92/73/1059669273.db2.gz	SIAOUNIEDOCEEF-UHFFFAOYSA-N	-2	0	595.497	2.594	40	30		KFEBRL
C#CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OCC	ZINC000409074641	1059669131	/nfs/dbraw/zinc/66/91/31/1059669131.db2.gz	UIMREKUPVDWLDO-UHFFFAOYSA-N	-2	0	609.524	2.985	40	30		KFEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409075822	1059667939	/nfs/dbraw/zinc/66/79/39/1059667939.db2.gz	UOFRJCWALIDMBD-XDHOZWIPSA-N	-2	0	508.483	2.730	40	30		KFEBRL
C#CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OCC	ZINC000409107715	1059686504	/nfs/dbraw/zinc/68/65/04/1059686504.db2.gz	UCSJTPJMGVEYBE-UHFFFAOYSA-N	-2	0	565.073	2.875	40	30		KFEBRL