smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1c([O-])cc(S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc12	ZINC000034140349	303492702	/nfs/dbraw/zinc/49/27/02/303492702.db2.gz	DHXPRBHRJQAXHK-UHFFFAOYSA-N	-2	3	284.249	1.283	10	10		CDCEHL
O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cccc(O)c1[O-]	ZINC000754674238	575057108	/nfs/dbraw/zinc/05/71/08/575057108.db2.gz	DTAOBFUOARYERS-UHFFFAOYSA-N	-2	3	290.231	1.964	10	10		CDCEHL
O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cccc([O-])c1O	ZINC000754674238	575057110	/nfs/dbraw/zinc/05/71/10/575057110.db2.gz	DTAOBFUOARYERS-UHFFFAOYSA-N	-2	3	290.231	1.964	10	10		CDCEHL
O=C(CCCc1nnn[n-]1)NCc1cccc(Cl)c1[O-]	ZINC001653567108	1171551764	/nfs/dbraw/zinc/55/17/64/1171551764.db2.gz	KPIAPSPFXRNKAE-UHFFFAOYSA-N	-2	3	295.730	1.198	10	10		CDCEHL
O=C(CCCc1nn[n-]n1)NCc1cccc(Cl)c1[O-]	ZINC001653567108	1171551770	/nfs/dbraw/zinc/55/17/70/1171551770.db2.gz	KPIAPSPFXRNKAE-UHFFFAOYSA-N	-2	3	295.730	1.198	10	10		CDCEHL
Cc1n[nH]c(C(=O)NCc2c([O-])cccc2F)c1[O-]	ZINC001646034476	1167617552	/nfs/dbraw/zinc/61/75/52/1167617552.db2.gz	JHVXAFKALNWGEV-UHFFFAOYSA-N	-2	3	265.244	1.198	10	10		CDCEHL
CC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1c[nH]c(C)n1	ZINC000766048262	576073864	/nfs/dbraw/zinc/07/38/64/576073864.db2.gz	PYIPJTMHLVGQFZ-UHFFFAOYSA-N	-2	3	295.320	1.427	10	10		CDCEHL
COc1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)c([O-])c1	ZINC000005513219	170106502	/nfs/dbraw/zinc/10/65/02/170106502.db2.gz	RWHWXDQYAPASQV-SCZZXKLOSA-N	-2	3	255.295	1.189	10	10		CDCEHL
O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000013464071	929226693	/nfs/dbraw/zinc/22/66/93/929226693.db2.gz	SLQRLACURBTNEO-UHFFFAOYSA-N	-2	3	293.300	1.891	10	10		CDCEHL
Cc1c(C(=O)[O-])c(O)cc2c1C(=O)c1c([O-])cccc1C2=O	ZINC000013334444	574413132	/nfs/dbraw/zinc/41/31/32/574413132.db2.gz	MHABMANUFPZXEB-UHFFFAOYSA-N	-2	3	298.250	1.880	10	10	endogenous,in-man	CDCEHL
O=C(NCc1c([O-])cccc1F)c1ncccc1[O-]	ZINC001456027508	968850767	/nfs/dbraw/zinc/85/07/67/968850767.db2.gz	DZTWZQXBQGKLJT-UHFFFAOYSA-N	-2	3	262.240	1.562	10	10		CDCEHL
O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccccc1[O-]	ZINC000090648988	180018238	/nfs/dbraw/zinc/01/82/38/180018238.db2.gz	VGNXYIPQPPBQSZ-UHFFFAOYSA-N	-2	3	295.298	1.872	10	10		CDCEHL
O=C1c2cc([O-])ccc2C(=O)c2c(O)cc([O-])cc21	ZINC000014775117	366180699	/nfs/dbraw/zinc/18/06/99/366180699.db2.gz	HTGYRSWFBJFKRE-UHFFFAOYSA-N	-2	3	256.213	1.579	10	10		CDCEHL
CC(C)[C@@H](C(=O)[O-])C(=O)NCc1c([O-])cccc1F	ZINC000902853402	625480943	/nfs/dbraw/zinc/48/09/43/625480943.db2.gz	MNVNAZRBJQZIDI-LLVKDONJSA-N	-2	3	269.272	1.504	10	10		CDCEHL
O=C1c2cccc([O-])c2C(=O)c2c(O)c([O-])ccc21	ZINC000004783512	285017399	/nfs/dbraw/zinc/01/73/99/285017399.db2.gz	BLUGLAWBGJZTRV-UHFFFAOYSA-N	-2	3	256.213	1.579	10	10		CDCEHL
O=C([O-])/C=C/c1cc(O)c([O-])c(Br)c1	ZINC000002524639	169801883	/nfs/dbraw/zinc/80/18/83/169801883.db2.gz	NLBPDQSZAUCGRJ-OWOJBTEDSA-N	-2	3	259.055	1.958	10	10		CDCEHL
O=c1c2ccc([O-])c(O)c2oc2cc([O-])c(O)cc12	ZINC000014764592	365777358	/nfs/dbraw/zinc/77/73/58/365777358.db2.gz	ZIUFQHOTGSSKBS-UHFFFAOYSA-N	-2	3	260.201	1.769	10	10		CDCEHL
O=C1c2ccc([O-])c(O)c2C(=O)c2ccc([O-])c(O)c21	ZINC000004964148	170046036	/nfs/dbraw/zinc/04/60/36/170046036.db2.gz	UIAOMKQPMHYQTQ-UHFFFAOYSA-N	-2	3	272.212	1.284	10	10	in-vitro	CDCEHL
COc1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)c([O-])c1	ZINC000005513215	170106216	/nfs/dbraw/zinc/10/62/16/170106216.db2.gz	RWHWXDQYAPASQV-WCBMZHEXSA-N	-2	3	255.295	1.189	10	10		CDCEHL
COc1ccc2c(c1[O-])C(=O)c1ccc([O-])cc1C2=O	ZINC000006018924	170168959	/nfs/dbraw/zinc/16/89/59/170168959.db2.gz	HULRBUQQNBFVIW-UHFFFAOYSA-N	-2	3	270.240	1.882	10	10	biogenic,in-vitro	CDCEHL
Cc1c(O)c([O-])cc2c1C(=O)c1c([O-])cccc1C2=O	ZINC000021988820	280250485	/nfs/dbraw/zinc/25/04/85/280250485.db2.gz	ABJNJFJDICFQPE-UHFFFAOYSA-N	-2	3	270.240	1.887	10	10		CDCEHL
O=C([O-])[C@H]1CC(=O)N(Cc2c([O-])ccc3ccccc32)C1	ZINC000008016358	170313715	/nfs/dbraw/zinc/31/37/15/170313715.db2.gz	UIYKLRADDJLJOH-NSHDSACASA-N	-2	3	285.299	1.979	10	10		CDCEHL
Cc1ccc2c(c1[O-])C(=O)c1ccc([O-])c(O)c1C2=O	ZINC000004098688	560196010	/nfs/dbraw/zinc/19/60/10/560196010.db2.gz	BATFHSIVMJJJAF-UHFFFAOYSA-N	-2	3	270.240	1.887	10	10	biogenic,in-vitro	CDCEHL
CC(C)(C(=O)[O-])C(=O)NCc1c([O-])cccc1F	ZINC000902853463	625538981	/nfs/dbraw/zinc/53/89/81/625538981.db2.gz	NUZYRSBZWKKGEI-UHFFFAOYSA-N	-2	3	255.245	1.258	10	10		CDCEHL
Cc1c([O-])cc2c(c1O)C(=O)c1c([O-])cccc1C2=O	ZINC000014814200	361855353	/nfs/dbraw/zinc/85/53/53/361855353.db2.gz	DKBPRYNCMDJTRD-UHFFFAOYSA-N	-2	3	270.240	1.887	10	10		CDCEHL
Cc1c([O-])c(O)c2c(c1O)C(=O)c1c([O-])cccc1C2=O	ZINC000014760794	361574990	/nfs/dbraw/zinc/57/49/90/361574990.db2.gz	DSUDNZBLMXALNU-UHFFFAOYSA-N	-2	3	286.239	1.593	10	10		CDCEHL
O=c1oc2c(O)c([O-])ccc2c2cc(O)c([O-])cc12	ZINC000006091795	170175058	/nfs/dbraw/zinc/17/50/58/170175058.db2.gz	NEZDQSKPNPRYAW-UHFFFAOYSA-N	-2	3	260.201	1.769	10	10	in-man	CDCEHL
Cc1c([O-])c(O)c2c(c1O)C(=O)c1cccc([O-])c1C2=O	ZINC000014760871	361574702	/nfs/dbraw/zinc/57/47/02/361574702.db2.gz	ISLPQMKIYJEMAP-UHFFFAOYSA-N	-2	3	286.239	1.593	10	10		CDCEHL
COc1cc(O)cc([O-])c1C(=O)c1ccc([O-])c(O)c1	ZINC000014639688	560223486	/nfs/dbraw/zinc/22/34/86/560223486.db2.gz	MLVVZWQVFLLMQZ-UHFFFAOYSA-N	-2	3	276.244	1.749	10	10	biogenic,in-vitro	CDCEHL
O=C([O-])C1CN(Cc2cc(Br)ccc2[O-])C1	ZINC000236417777	342168499	/nfs/dbraw/zinc/16/84/99/342168499.db2.gz	DZODCJUXXUBFDT-UHFFFAOYSA-N	-2	3	286.125	1.671	10	10		CDCEHL
O=C1c2cccc([O-])c2C(=O)c2c(O)c([O-])c(O)cc21	ZINC000014725220	285017616	/nfs/dbraw/zinc/01/76/16/285017616.db2.gz	RYNJNOIRECCGKC-UHFFFAOYSA-N	-2	3	272.212	1.284	10	10		CDCEHL
Cc1cnc(N)c(S(=O)(=O)[N-]c2ccc([O-])cc2F)c1	ZINC000758169894	577076918	/nfs/dbraw/zinc/07/69/18/577076918.db2.gz	GTZOFQGMNXKNCT-UHFFFAOYSA-N	-2	3	297.311	1.618	10	10		CDCEHL
CCn1cnc(S(=O)(=O)[N-]c2ccc([O-])cc2F)c1	ZINC000092910315	725302227	/nfs/dbraw/zinc/30/22/27/725302227.db2.gz	PHHKDDHEDOVKOP-UHFFFAOYSA-N	-2	3	285.300	1.549	10	10		CDCEHL
O=C1c2cccc([O-])c2C(=O)c2cc(O)c([O-])c(O)c21	ZINC000014725209	285014723	/nfs/dbraw/zinc/01/47/23/285014723.db2.gz	JIIAPRPZEBHUFV-UHFFFAOYSA-N	-2	3	272.212	1.284	10	10		CDCEHL
Cc1cc(Br)c([O-])c(CN=c2[n-]nco2)c1	ZINC000381533643	726877724	/nfs/dbraw/zinc/87/77/24/726877724.db2.gz	DHXIYDQKNPAPAQ-UHFFFAOYSA-N	-2	3	284.113	1.880	10	10		CDCEHL
Cc1nc(S(=O)(=O)[N-]c2ccc([O-])cc2F)c[nH]1	ZINC000085203924	769553136	/nfs/dbraw/zinc/55/31/36/769553136.db2.gz	MFJZPHHPJKDIML-UHFFFAOYSA-N	-2	3	271.273	1.364	10	10		CDCEHL
O=C(NCc1c([O-])cccc1F)C(=O)c1ccc([O-])cc1	ZINC001456029276	968850215	/nfs/dbraw/zinc/85/02/15/968850215.db2.gz	LMRGZADVUZBODX-UHFFFAOYSA-N	-2	3	289.262	1.736	10	10		CDCEHL
O=C([O-])CCCCC(=O)NCc1c([O-])cccc1F	ZINC000902853777	625538746	/nfs/dbraw/zinc/53/87/46/625538746.db2.gz	SYYOUPGBTCQVRZ-UHFFFAOYSA-N	-2	3	269.272	1.793	10	10		CDCEHL
Cc1cc2c(c(O)c1[O-])C(=O)c1c([O-])cccc1C2=O	ZINC000004098690	356252492	/nfs/dbraw/zinc/25/24/92/356252492.db2.gz	CQNVSNFEXPKHGW-UHFFFAOYSA-N	-2	3	270.240	1.887	10	10	endogenous,in-man	CDCEHL
O=C1c2cc([O-])cc(O)c2C(=O)c2cccc([O-])c21	ZINC000021988822	285017268	/nfs/dbraw/zinc/01/72/68/285017268.db2.gz	NAOLWIGVYRIGTP-UHFFFAOYSA-N	-2	3	256.213	1.579	10	10		CDCEHL
O=c1c(O)ccc2oc3cc([O-])cc([O-])c3c([O-])c1-2	ZINC000006093875	170175669	/nfs/dbraw/zinc/17/56/69/170175669.db2.gz	RVOUOPDWADMVBA-UHFFFAOYSA-N	-3	3	260.201	1.769	10	10	biogenic,in-vitro	CDCEHL
O=C1c2cccc([O-])c2C(=O)c2c(O)cc([O-])cc21	ZINC000014775124	366180332	/nfs/dbraw/zinc/18/03/32/366180332.db2.gz	VVEKCQAFOLKNKB-UHFFFAOYSA-N	-2	3	256.213	1.579	10	10		CDCEHL
O=C1c2cc([O-])cc(O)c2C(=O)c2c(O)cc([O-])cc21	ZINC000014725248	364745658	/nfs/dbraw/zinc/74/56/58/364745658.db2.gz	NTGIIKCGBNGQAR-UHFFFAOYSA-N	-2	3	272.212	1.284	10	10	in-vitro	CDCEHL
O=C([O-])[C@H]1c2cc([O-])c(O)cc2C(=O)O[C@@H]1c1ccco1	ZINC000033414026	304212097	/nfs/dbraw/zinc/21/20/97/304212097.db2.gz	JDPQVNCVFDTKGS-NWDGAFQWSA-N	-2	3	290.227	1.771	10	10		CDCEHL
O=C([O-])[C@H]1c2cc(O)c([O-])cc2C(=O)O[C@@H]1c1ccco1	ZINC000033414026	304212100	/nfs/dbraw/zinc/21/21/00/304212100.db2.gz	JDPQVNCVFDTKGS-NWDGAFQWSA-N	-2	3	290.227	1.771	10	10		CDCEHL
COC(C)(C)CS(=O)(=O)[N-]c1ccc([O-])c(F)c1F	ZINC000840914324	684764926	/nfs/dbraw/zinc/76/49/26/684764926.db2.gz	SRLMOWNSAJNKPH-UHFFFAOYSA-N	-2	3	295.307	1.837	10	10		CDCEHL
CCn1nccc1S(=O)(=O)[N-]c1ccc([O-])cc1F	ZINC000769866034	575392694	/nfs/dbraw/zinc/39/26/94/575392694.db2.gz	RTASWHFOUCMYFG-UHFFFAOYSA-N	-2	3	285.300	1.549	10	10		CDCEHL
O=C1c2cccc([O-])c2C(=O)c2c([O-])ccc(CO)c21	ZINC000006093810	170175466	/nfs/dbraw/zinc/17/54/66/170175466.db2.gz	WLOAMJAMSFVOOZ-UHFFFAOYSA-N	-2	3	270.240	1.366	10	10	biogenic,in-vitro	CDCEHL
Cc1cc2c(c(O)c1[O-])C(=O)c1cccc([O-])c1C2=O	ZINC000014814084	361855964	/nfs/dbraw/zinc/85/59/64/361855964.db2.gz	JHSWEWTWDUFSIY-UHFFFAOYSA-N	-2	3	270.240	1.887	10	10		CDCEHL
COc1ccc([C@H]2N[C@H](C(=O)[O-])CS2)c([O-])c1	ZINC000005513218	170106001	/nfs/dbraw/zinc/10/60/01/170106001.db2.gz	RWHWXDQYAPASQV-WPRPVWTQSA-N	-2	3	255.295	1.189	10	10		CDCEHL
O=C([O-])[C@@H]1CC(=O)N(Cc2c([O-])ccc3ccccc32)C1	ZINC000008016350	170313825	/nfs/dbraw/zinc/31/38/25/170313825.db2.gz	UIYKLRADDJLJOH-LLVKDONJSA-N	-2	3	285.299	1.979	10	10		CDCEHL
CC(C)[C@H](C(=O)[O-])C(=O)NCc1c([O-])cccc1F	ZINC000902853403	625483842	/nfs/dbraw/zinc/48/38/42/625483842.db2.gz	MNVNAZRBJQZIDI-NSHDSACASA-N	-2	3	269.272	1.504	10	10		CDCEHL
O=C([O-])C1(C(=O)NCc2c([O-])cccc2F)CCC1	ZINC000902853083	625492057	/nfs/dbraw/zinc/49/20/57/625492057.db2.gz	JCSRVEBPLZSNNQ-UHFFFAOYSA-N	-2	3	267.256	1.402	10	10		CDCEHL
COc1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O	ZINC000014775132	366179889	/nfs/dbraw/zinc/17/98/89/366179889.db2.gz	ZMPLLBBFALVVAF-UHFFFAOYSA-N	-2	3	270.240	1.882	10	10		CDCEHL
CSC(=S)[N-]NCc1cc([N+](=O)[O-])ccc1[O-]	ZINC000584650780	346506613	/nfs/dbraw/zinc/50/66/13/346506613.db2.gz	QWVQTUPZIAPKON-UHFFFAOYSA-N	-2	3	273.339	1.543	10	10		CDCEHL
COc1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)c([O-])c1	ZINC000005513216	170106257	/nfs/dbraw/zinc/10/62/57/170106257.db2.gz	RWHWXDQYAPASQV-PSASIEDQSA-N	-2	3	255.295	1.189	10	10		CDCEHL