smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCc3ccc(C(=O)[O-])cc3)c2)S1	ZINC000003662763	204018725	/nfs/dbraw/zinc/01/87/25/204018725.db2.gz	XEFLGNRQZLMOCR-YVLHZVERSA-N	-2	3	396.424	3.070	50	10		GGCAHL
O=C([O-])[C@@H]1CCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21	ZINC000027047059	206008454	/nfs/dbraw/zinc/00/84/54/206008454.db2.gz	CUDSZBUCKSGWDD-INIZCTEOSA-N	-2	3	381.384	3.340	50	10		GGCAHL
O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Br)ccc1[O-]	ZINC000004906146	564209408	/nfs/dbraw/zinc/20/94/08/564209408.db2.gz	RPQFJWCCKMTYDV-QPEQYQDCSA-N	-2	3	393.624	3.270	50	10		GGCAHL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1ccccc1	ZINC000000638534	570212920	/nfs/dbraw/zinc/21/29/20/570212920.db2.gz	KOIVCFKRQUPPKB-UHFFFAOYSA-N	-2	3	388.470	3.288	50	10		GGCAHL
Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)C(=O)[N-]C2=S)c1	ZINC000001407669	570262272	/nfs/dbraw/zinc/26/22/72/570262272.db2.gz	LWZZHPBPMMGOSZ-MDWZMJQESA-N	-2	3	386.860	3.494	50	10		GGCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1[O-]	ZINC000013603137	570762094	/nfs/dbraw/zinc/76/20/94/570762094.db2.gz	JMWOZTMZDJYKCC-XGICHPGQSA-N	-2	3	393.226	3.477	50	10		GGCAHL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1[O-]	ZINC000015722859	207055905	/nfs/dbraw/zinc/05/59/05/207055905.db2.gz	BVCDXADJXAKQMM-QPEQYQDCSA-N	-2	3	386.791	3.029	50	10		GGCAHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1[O-]	ZINC000017058256	210201698	/nfs/dbraw/zinc/20/16/98/210201698.db2.gz	PJYLRQZQSXKTMC-NTUHNPAUSA-N	-2	3	386.791	3.233	50	10		GGCAHL
Cc1ccc(N2[N-]C(=O)/C(=C\c3cc(Br)ccc3[O-])C2=O)cc1C	ZINC000001228177	209316483	/nfs/dbraw/zinc/31/64/83/209316483.db2.gz	DJNMRYXILIOFKU-OQLLNIDSSA-N	-2	3	387.233	3.233	50	10		GGCAHL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1[O-]	ZINC000013809894	221290367	/nfs/dbraw/zinc/29/03/67/221290367.db2.gz	PJYLRQZQSXKTMC-QPEQYQDCSA-N	-2	3	386.791	3.029	50	10		GGCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(Cl)c1[O-]	ZINC000016677868	221367773	/nfs/dbraw/zinc/36/77/73/221367773.db2.gz	BIMJUKGZQNTNPW-XGICHPGQSA-N	-2	3	379.199	3.169	50	10		GGCAHL
O=C(Nc1cccc(NC(=O)c2cccc(O)c2[O-])c1)c1cccc(O)c1[O-]	ZINC000003937611	570353807	/nfs/dbraw/zinc/35/38/07/570353807.db2.gz	MIQUEZGHEJGPJB-UHFFFAOYSA-N	-2	3	380.356	3.014	50	10		GGCAHL
Cc1ccc(N2C(=O)/C(=C\c3ccc([O-])c(Cl)c3)C(=O)[N-]C2=S)c(C)c1	ZINC000004742327	570401295	/nfs/dbraw/zinc/40/12/95/570401295.db2.gz	XKQDOIQDCINBHT-JYRVWZFOSA-N	-2	3	386.860	3.494	50	10		GGCAHL
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1	ZINC000004498542	570814123	/nfs/dbraw/zinc/81/41/23/570814123.db2.gz	LLBOKFTWEFREEE-LICLKQGHSA-N	-2	3	396.424	3.070	50	10		GGCAHL
O=C([O-])[C@H]1CCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3F)coc21	ZINC000004025927	570903991	/nfs/dbraw/zinc/90/39/91/570903991.db2.gz	YTALDJDWADFXGM-OAHLLOKOSA-N	-2	3	399.374	3.479	50	10	biogenic	GGCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1[O-]	ZINC000015658647	1399183171	/nfs/dbraw/zinc/18/31/71/1399183171.db2.gz	UKFZFMZFPMZAMZ-SDQBBNPISA-N	-2	3	379.199	3.169	50	10		GGCAHL
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc([O-])c(Cl)c1	ZINC000008768440	204289559	/nfs/dbraw/zinc/28/95/59/204289559.db2.gz	VAMWTLAHBKAGEC-YFHOEESVSA-N	-2	3	376.796	3.427	50	10		GGCAHL
COC(=O)CSc1sc(C(=O)OC)c([O-])c1[N-]C(=O)c1ccc(C)cc1	ZINC000041155007	205078636	/nfs/dbraw/zinc/07/86/36/205078636.db2.gz	NPUTZSIYGDMKFO-UHFFFAOYSA-N	-2	3	395.458	3.066	50	10		GGCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1[O-]	ZINC000001201615	570257779	/nfs/dbraw/zinc/25/77/79/570257779.db2.gz	BVCDXADJXAKQMM-NTUHNPAUSA-N	-2	3	386.791	3.029	50	10		GGCAHL
O=C([O-])[C@H]1CCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21	ZINC000004025600	570904030	/nfs/dbraw/zinc/90/40/30/570904030.db2.gz	CUDSZBUCKSGWDD-MRXNPFEDSA-N	-2	3	381.384	3.340	50	10	biogenic	GGCAHL
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc(Cl)c1[O-]	ZINC000016156242	570915364	/nfs/dbraw/zinc/91/53/64/570915364.db2.gz	GFNICCOJYANDNN-QPEQYQDCSA-N	-2	3	376.771	3.045	50	10		GGCAHL
Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)C(=O)[N-]C2=S)c1	ZINC000001194172	206365453	/nfs/dbraw/zinc/36/54/53/206365453.db2.gz	VGCIRIRKSHYATQ-RIYZIHGNSA-N	-2	3	386.860	3.494	50	10		GGCAHL
CCc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000001204462	206367010	/nfs/dbraw/zinc/36/70/10/206367010.db2.gz	MUCCFVSNZAQUEW-NTEUORMPSA-N	-2	3	386.860	3.439	50	10		GGCAHL
O=P([O-])([O-])C(CNc1ccc(/N=N/c2ccccc2)cc1)P(=O)([O-])[O-]	ZINC000020508932	207199597	/nfs/dbraw/zinc/19/95/97/207199597.db2.gz	ISUJBZLAWZEPBF-WUKNDPDISA-N	-4	3	385.253	3.195	50	10		GGCAHL
CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1cnn(C)c1	ZINC000095477532	208192400	/nfs/dbraw/zinc/19/24/00/208192400.db2.gz	DERAPNWTWWUYNO-UHFFFAOYSA-N	-2	3	379.376	3.429	50	10		GGCAHL
CCc1ccc(N2C(=O)/C(=C\c3ccc([O-])c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000004725189	570865386	/nfs/dbraw/zinc/86/53/86/570865386.db2.gz	MUCCFVSNZAQUEW-ZROIWOOFSA-N	-2	3	386.860	3.439	50	10		GGCAHL
Cc1cccc(N2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)C(=O)[N-]C2=S)c1C	ZINC000001186103	209312035	/nfs/dbraw/zinc/31/20/35/209312035.db2.gz	VRVLTEXUEBXPJP-MDWZMJQESA-N	-2	3	386.860	3.494	50	10		GGCAHL
O=C1[N-]C(=S)S/C1=C\c1cc(Br)cc(Br)c1[O-]	ZINC000013739374	221286735	/nfs/dbraw/zinc/28/67/35/221286735.db2.gz	SZLSVNNBEXCILG-UQCOIBPSSA-N	-2	3	395.097	3.406	50	10		GGCAHL
Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)C(=O)[N-]C2=S)c(C)c1	ZINC000001219790	136196179	/nfs/dbraw/zinc/19/61/79/136196179.db2.gz	XKQDOIQDCINBHT-MDWZMJQESA-N	-2	3	386.860	3.494	50	10		GGCAHL
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc([O-])c(Cl)c1	ZINC000001173885	136196262	/nfs/dbraw/zinc/19/62/62/136196262.db2.gz	VAMWTLAHBKAGEC-JXMROGBWSA-N	-2	3	376.796	3.016	50	10		GGCAHL
Cc1ccc(N2[N-]C(=O)/C(=C/c3cc(Br)ccc3[O-])C2=O)cc1C	ZINC000004460728	564203468	/nfs/dbraw/zinc/20/34/68/564203468.db2.gz	DJNMRYXILIOFKU-DHDCSXOGSA-N	-2	3	387.233	3.233	50	10		GGCAHL
O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([O-])c(Cl)c1	ZINC000004551292	564204298	/nfs/dbraw/zinc/20/42/98/564204298.db2.gz	CCOGCXPBPZHPKX-GHXNOFRVSA-N	-2	3	376.796	3.016	50	10		GGCAHL
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S1	ZINC000003765362	570350725	/nfs/dbraw/zinc/35/07/25/570350725.db2.gz	LREMFNAOSDZKAP-AUWJEWJLSA-N	-2	3	390.804	3.405	50	10		GGCAHL
CCc1ccc2c([O-])c3c(cc2c1C(=O)OC)C(=O)c1cccc([O-])c1C3=O	ZINC000004545363	570856585	/nfs/dbraw/zinc/85/65/85/570856585.db2.gz	SWZNKLXSZNIIDS-UHFFFAOYSA-N	-2	3	376.364	3.375	50	10		GGCAHL