smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=O)c2cc(-c3ccc(C=C4NC(=S)[N-]C4=O)o3)ccc21	ZINC000000134746	440801552	/nfs/dbraw/zinc/80/15/52/440801552.db2.gz	WZKMVUQBVMHBLW-IZZDOVSWSA-N	-2	3	339.332	1.175	40	0		EDABHL
[O-]C(=C([O-])c1cnn(-c2ccccc2)n1)c1cnn(-c2ccccc2)n1	ZINC000005604640	440961247	/nfs/dbraw/zinc/96/12/47/440961247.db2.gz	YDFURZXAQLOSCK-KRWDZBQOSA-N	-2	3	346.350	1.764	40	0		EDABHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000028640585	441435038	/nfs/dbraw/zinc/43/50/38/441435038.db2.gz	GDYOMGUUKHIYQD-UHFFFAOYSA-N	-2	3	326.399	1.859	40	0		EDABHL
CCOC(=O)Cc1cc(=O)c2c([O-])n(-c3ccc(F)cc3)nc2[n-]1	ZINC000008020869	441079712	/nfs/dbraw/zinc/07/97/12/441079712.db2.gz	GIEOVIYOMLTHGU-UHFFFAOYSA-N	-2	3	331.303	1.252	40	0		EDABHL
O=C(Oc1c2[n-][n-]nc-2ccc1=O)Oc1c2[n-][n-]nc-2ccc1=O	ZINC000071624284	441147864	/nfs/dbraw/zinc/14/78/64/441147864.db2.gz	YBBPSHOQMAJGDN-UHFFFAOYSA-N	-4	3	328.244	1.218	40	0		EDABHL
O=C(Oc1c2[n-][n-]nc-2ccc1=O)Oc1c2[n-][nH]nc-2ccc1=O	ZINC000071624284	441147865	/nfs/dbraw/zinc/14/78/65/441147865.db2.gz	YBBPSHOQMAJGDN-UHFFFAOYSA-N	-3	3	328.244	1.218	40	0		EDABHL
CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(Cc2ccc(C(=O)[O-])cc2)C1	ZINC000257219955	244180194	/nfs/dbraw/zinc/18/01/94/244180194.db2.gz	DIYWZNKHHCVIAR-CYBMUJFWSA-N	-2	3	349.412	1.501	40	0		EDABHL
CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(Cc2ccc(C(=O)[O-])cc2)C1	ZINC000257219955	244180200	/nfs/dbraw/zinc/18/02/00/244180200.db2.gz	DIYWZNKHHCVIAR-CYBMUJFWSA-N	-2	3	349.412	1.501	40	0		EDABHL
Cc1nc([C@@H]2CN(Cc3ccccc3C(=O)[O-])CCO2)cc(=O)[n-]1	ZINC000257200121	244118452	/nfs/dbraw/zinc/11/84/52/244118452.db2.gz	ACCFADHEAYMVHW-HNNXBMFYSA-N	-2	3	329.356	1.762	40	0		EDABHL
O=c1nc(C=CC=Cc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000006251269	491166218	/nfs/dbraw/zinc/16/62/18/491166218.db2.gz	OUVWCQDBPMZNIP-ZPUQHVIOSA-N	-2	3	330.256	1.606	40	0		EDABHL
Cc1cc(=O)[n-]c([C@@H]2CN(Cc3ccccc3C(=O)[O-])CCO2)n1	ZINC000257341111	443155360	/nfs/dbraw/zinc/15/53/60/443155360.db2.gz	ZIWADRULFPTKCS-AWEZNQCLSA-N	-2	3	329.356	1.762	40	0		EDABHL
CC(C)Cn1cnc(S(=O)(=O)[N-][C@@H](C(=O)[O-])c2cccs2)c1	ZINC000547868852	306114164	/nfs/dbraw/zinc/11/41/64/306114164.db2.gz	RZLAWENTYLMAOP-GFCCVEGCSA-N	-2	3	343.430	1.705	40	0		EDABHL
O=S(=O)([O-])c1ccc(-c2cc3c(cc2[O-])S(=O)(=O)CO3)cc1	ZINC000255189525	443089283	/nfs/dbraw/zinc/08/92/83/443089283.db2.gz	QJWSGYZKNGWZHI-UHFFFAOYSA-N	-2	3	342.350	1.430	40	0		EDABHL
O=C1[N-]C(=O)/C(=C\c2cc(I)ccc2[O-])N1	ZINC000408721485	447679335	/nfs/dbraw/zinc/67/93/35/447679335.db2.gz	IQPXYGCZBVICCH-QPJJXVBHSA-N	-2	3	330.081	1.177	40	0		EDABHL
Cc1nc(S(=O)(=O)[N-][C@H](CC2CCCCC2)C(=O)[O-])cn1C	ZINC000389794102	447485709	/nfs/dbraw/zinc/48/57/09/447485709.db2.gz	INWVVKFHQYPAOK-GFCCVEGCSA-N	-2	3	329.422	1.430	40	0		EDABHL
O=c1nc(C=CC=Cc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000008378465	441091337	/nfs/dbraw/zinc/09/13/37/441091337.db2.gz	DXOPUEINNZPVTC-BQJQTIKASA-N	-2	3	330.256	1.606	40	0		EDABHL
O=C1[N-]C(=S)NC1=Cc1ccc([O-])c(I)c1	ZINC000408961555	447681123	/nfs/dbraw/zinc/68/11/23/447681123.db2.gz	CXYZSDIONVNPTF-QPJJXVBHSA-N	-2	3	346.149	1.342	40	0		EDABHL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1	ZINC000004113221	210123950	/nfs/dbraw/zinc/12/39/50/210123950.db2.gz	YBEJXXWNZYLBEL-UHFFFAOYSA-N	-2	3	335.337	1.957	40	0		EDABHL
Cc1nc([C@@H]2COCCN2Cc2ccc(C(=O)[O-])cc2)cc(=O)[n-]1	ZINC000257272870	244382475	/nfs/dbraw/zinc/38/24/75/244382475.db2.gz	NEEGYGPVILLJHO-HNNXBMFYSA-N	-2	3	329.356	1.762	40	0		EDABHL
CCOC(=O)Cc1cc(=O)c2c([O-])n(-c3ccc(OC)cc3)nc2[n-]1	ZINC000017071639	441236775	/nfs/dbraw/zinc/23/67/75/441236775.db2.gz	WGXLTYYRLCKBKT-UHFFFAOYSA-N	-2	3	343.339	1.121	40	0		EDABHL
CS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)[O-])o2)cc1	ZINC000004832065	210290630	/nfs/dbraw/zinc/29/06/30/210290630.db2.gz	ZNNGJMJOGXWDEC-UHFFFAOYSA-N	-2	3	329.359	1.285	40	0		EDABHL
Nc1nc2c(c(=O)[n-]1)N[C@H](CCNc1ccc(C(=O)[O-])cc1)CN2	ZINC000008582280	441096340	/nfs/dbraw/zinc/09/63/40/441096340.db2.gz	IKEUYFXXIDRTHZ-SNVBAGLBSA-N	-2	3	330.348	1.171	40	0	in-vitro	EDABHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NCCO	ZINC000217637503	241266420	/nfs/dbraw/zinc/26/64/20/241266420.db2.gz	LMVLKQCFTXUTFV-UHFFFAOYSA-N	-2	3	336.369	1.590	40	0		EDABHL
Cc1nc([C@H]2CN(Cc3cccc(C(=O)[O-])c3)CCO2)cc(=O)[n-]1	ZINC000257244515	244252759	/nfs/dbraw/zinc/25/27/59/244252759.db2.gz	ILSMVSCUVFGFSZ-OAHLLOKOSA-N	-2	3	329.356	1.762	40	0		EDABHL
CCC[C@@H](N[C@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@H]21)C(=O)[O-]	ZINC000006779241	441013819	/nfs/dbraw/zinc/01/38/19/441013819.db2.gz	ODAIHABQVKJNIY-DHGKCCLASA-N	-2	3	340.420	1.462	40	0		EDABHL
CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(Cc2ccc(C(=O)[O-])cc2)C1	ZINC000257219956	244182735	/nfs/dbraw/zinc/18/27/35/244182735.db2.gz	DIYWZNKHHCVIAR-ZDUSSCGKSA-N	-2	3	349.412	1.501	40	0		EDABHL
CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(Cc2ccc(C(=O)[O-])cc2)C1	ZINC000257219956	244182738	/nfs/dbraw/zinc/18/27/38/244182738.db2.gz	DIYWZNKHHCVIAR-ZDUSSCGKSA-N	-2	3	349.412	1.501	40	0		EDABHL
CCCCc1c([O-])nc(SCC(=O)N2CCCCC2)[n-]c1=O	ZINC000005129416	210396717	/nfs/dbraw/zinc/39/67/17/210396717.db2.gz	IKBBOYNAMURTJB-UHFFFAOYSA-N	-2	3	325.434	1.923	40	0		EDABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)c[nH]1	ZINC000223283269	443087724	/nfs/dbraw/zinc/08/77/24/443087724.db2.gz	OBBDCRWCBQYBDF-UHFFFAOYSA-N	-2	3	336.156	1.171	40	0		EDABHL
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1[O-]	ZINC000005018813	440935124	/nfs/dbraw/zinc/93/51/24/440935124.db2.gz	XFBPHTRFPQFMKA-RUDMXATFSA-N	-2	3	340.719	1.422	40	0		EDABHL
CCCCCc1c([O-])nc(SCCN2CCOCC2)[n-]c1=O	ZINC000013556811	441161228	/nfs/dbraw/zinc/16/12/28/441161228.db2.gz	JSQLAPKQBSSMRP-UHFFFAOYSA-N	-2	3	327.450	1.633	40	0		EDABHL
Cc1nc([C@H]2COCCN2Cc2ccc(C(=O)[O-])cc2)cc(=O)[n-]1	ZINC000257272871	244383446	/nfs/dbraw/zinc/38/34/46/244383446.db2.gz	NEEGYGPVILLJHO-OAHLLOKOSA-N	-2	3	329.356	1.762	40	0		EDABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c[nH]1	ZINC000005187523	440940062	/nfs/dbraw/zinc/94/00/62/440940062.db2.gz	OPSVLKABENUGLD-UHFFFAOYSA-N	-2	3	336.156	1.171	40	0		EDABHL
Cc1cc(=O)[n-]c([C@H]2CN(Cc3ccccc3C(=O)[O-])CCO2)n1	ZINC000257341112	443155150	/nfs/dbraw/zinc/15/51/50/443155150.db2.gz	ZIWADRULFPTKCS-CQSZACIVSA-N	-2	3	329.356	1.762	40	0		EDABHL
CC(C)n1cnc(S(=O)(=O)[N-]Cc2cc(C(=O)[O-])ccc2F)c1	ZINC000685938838	539553998	/nfs/dbraw/zinc/55/39/98/539553998.db2.gz	PSLIDVPIVJISGQ-UHFFFAOYSA-N	-2	3	341.364	1.780	40	0		EDABHL
CC(C)Cc1c([O-])nc(SCC(=O)NCc2ccco2)[n-]c1=O	ZINC000005129419	210396068	/nfs/dbraw/zinc/39/60/68/210396068.db2.gz	LJXZPDRGHLUIGT-UHFFFAOYSA-N	-2	3	337.401	1.676	40	0		EDABHL
CC(C)Cn1cnc(S(=O)(=O)[N-][C@H](C(=O)[O-])c2cccs2)c1	ZINC000547868853	306114055	/nfs/dbraw/zinc/11/40/55/306114055.db2.gz	RZLAWENTYLMAOP-LBPRGKRZSA-N	-2	3	343.430	1.705	40	0		EDABHL
O=C([O-])c1ccccc1-c1cnc(Cn2c(=O)[n-]cc(F)c2=O)s1	ZINC000257206424	244136684	/nfs/dbraw/zinc/13/66/84/244136684.db2.gz	BDIVWCARCIUWBY-UHFFFAOYSA-N	-2	3	347.327	1.958	40	0		EDABHL
CCC[C@H](N[C@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@H]21)C(=O)[O-]	ZINC000006779180	441013467	/nfs/dbraw/zinc/01/34/67/441013467.db2.gz	ODAIHABQVKJNIY-RKQHYHRCSA-N	-2	3	340.420	1.462	40	0		EDABHL
CCC[C@H](N[C@@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@H]2CCCC[C@H]21)C(=O)[O-]	ZINC000006779179	441013829	/nfs/dbraw/zinc/01/38/29/441013829.db2.gz	ODAIHABQVKJNIY-MEBFFEOJSA-N	-2	3	340.420	1.462	40	0		EDABHL