smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)CCc2cc([O-])c(O)cc2C1=O	ZINC000045803089	343534424	/nfs/dbraw/zinc/53/44/24/343534424.db2.gz	SHIOHGLXVUDEOV-UHFFFAOYSA-N	-1	1	206.241	2.253	10	10		BECEMM
CCCSCC(=O)c1ccc([O-])c(O)c1	ZINC000037353502	362966607	/nfs/dbraw/zinc/96/66/07/362966607.db2.gz	IRQBGHFFCTUVHV-UHFFFAOYSA-N	-1	1	226.297	2.424	10	10		BECEMM
O=C(OCc1ccccc1[S-])c1cccnc1	ZINC000021303164	343009336	/nfs/dbraw/zinc/00/93/36/343009336.db2.gz	UXQOUTRUKBJEEZ-UHFFFAOYSA-N	-1	1	245.303	2.495	10	10		BECEMM
CN(C(=O)c1ccccc1[O-])c1ccc(N)cc1	ZINC000020374189	172343360	/nfs/dbraw/zinc/34/33/60/172343360.db2.gz	MYRDSEIECRDDMI-UHFFFAOYSA-N	-1	1	242.278	2.251	10	10		BECEMM
O=c1cccc2oc3c(O)c([O-])ccc3c([O-])c1-2	ZINC000006525318	560206161	/nfs/dbraw/zinc/20/61/61/560206161.db2.gz	QVQLOWQNIFSVLU-UHFFFAOYSA-N	-1	1	244.202	2.063	10	10	biogenic,in-vitro	BECEMM
O=c1c2ccc([O-])c(O)c2oc2cccc(O)c12	ZINC000006525318	560206163	/nfs/dbraw/zinc/20/61/63/560206163.db2.gz	QVQLOWQNIFSVLU-UHFFFAOYSA-N	-1	1	244.202	2.063	10	10	biogenic,in-vitro	BECEMM
[O-]c1c(O)c2cc[nH]c2cc1Br	ZINC000013379438	183253267	/nfs/dbraw/zinc/25/32/67/183253267.db2.gz	VPWQYTWJIZIIMZ-UHFFFAOYSA-N	-1	1	228.045	2.342	10	10		BECEMM
CC(C)SCC(=O)c1ccc([O-])c(O)c1	ZINC000037687525	364517072	/nfs/dbraw/zinc/51/70/72/364517072.db2.gz	QPPCECLHSZVTHL-UHFFFAOYSA-N	-1	1	226.297	2.422	10	10		BECEMM
COc1ccc2c(c1[O-])-c1nccc(C)c1C2=O	ZINC000006071994	175221211	/nfs/dbraw/zinc/22/12/11/175221211.db2.gz	ZHJQMWOBQVMZLS-UHFFFAOYSA-N	-1	1	241.246	2.316	10	10	biogenic,in-vitro	BECEMM
O=c1oc2c(O)c([O-])ccc2c2ccccc12	ZINC000025964060	187254741	/nfs/dbraw/zinc/25/47/41/187254741.db2.gz	XVLDXKNPWFEZHU-UHFFFAOYSA-N	-1	1	228.203	2.357	10	10		BECEMM
O=C1c2cc(O)c([O-])cc2-c2cccc(O)c21	ZINC000584615869	358280368	/nfs/dbraw/zinc/28/03/68/358280368.db2.gz	PDPAKZJANZUWFU-UHFFFAOYSA-N	-1	1	228.203	2.015	10	10		BECEMM
CCOC(=O)c1sc(-c2ccccc2)nc1O	ZINC000100328649	170179343	/nfs/dbraw/zinc/17/93/43/170179343.db2.gz	IWNAZVMFZGDCLB-XFXZXTDPSA-N	-1	1	249.291	2.470	10	10		BECEMM
CCOC([O-])=C1SC(c2ccccc2)=NC1=O	ZINC000100328649	170179344	/nfs/dbraw/zinc/17/93/44/170179344.db2.gz	IWNAZVMFZGDCLB-XFXZXTDPSA-N	-1	1	249.291	2.470	10	10		BECEMM
Cc1cccc(C(=O)c2ccc([O-])c(O)c2)n1	ZINC000039111182	179027029	/nfs/dbraw/zinc/02/70/29/179027029.db2.gz	CWUAAJFTQKQAKI-UHFFFAOYSA-N	-1	1	229.235	2.032	10	10		BECEMM
CCC[C@H]([NH3+])c1cc(C(=O)[O-])cc(F)c1[O-]	ZINC000309547925	344208919	/nfs/dbraw/zinc/20/89/19/344208919.db2.gz	JWSOYUQACFMTQP-VIFPVBQESA-N	-1	1	227.235	2.029	10	10		BECEMM
N[C@H](c1ccc2[nH]ccc2c1[O-])C(F)(F)F	ZINC000072195018	384200753	/nfs/dbraw/zinc/20/07/53/384200753.db2.gz	PJJPEKRAKBQNQG-SECBINFHSA-N	-1	1	230.189	2.436	10	10		BECEMM
CCOC([O-])=C1SC(c2ccccc2)=NC1=O	ZINC000100328651	170179071	/nfs/dbraw/zinc/17/90/71/170179071.db2.gz	IWNAZVMFZGDCLB-FMIVXFBMSA-N	-1	1	249.291	2.470	10	10		BECEMM
CCOC(=O)c1sc(C)c(C)c1[O-]	ZINC000045353641	170311237	/nfs/dbraw/zinc/31/12/37/170311237.db2.gz	MTZFLGCXNXFYGO-UHFFFAOYSA-N	-1	1	200.259	2.247	10	10		BECEMM
CCSCC(=O)c1ccc([O-])c(O)c1	ZINC000037353250	362967990	/nfs/dbraw/zinc/96/79/90/362967990.db2.gz	KJUDPLNYCGDQDS-UHFFFAOYSA-N	-1	1	212.270	2.034	10	10		BECEMM
CC(C)=CCc1c(C=O)ccc([O-])c1O	ZINC000039096515	343382516	/nfs/dbraw/zinc/38/25/16/343382516.db2.gz	ZKLYMLFAUVXDNW-UHFFFAOYSA-N	-1	1	206.241	2.419	10	10		BECEMM
O=c1cc(C(F)(F)F)c2cc(O)c([O-])cc2o1	ZINC000000057583	344118560	/nfs/dbraw/zinc/11/85/60/344118560.db2.gz	BDMVLEVZUIZPRG-UHFFFAOYSA-N	-1	1	246.140	2.223	10	10		BECEMM
N[C@@H](c1ccc2[nH]ccc2c1[O-])C(F)(F)F	ZINC000072195019	384200408	/nfs/dbraw/zinc/20/04/08/384200408.db2.gz	PJJPEKRAKBQNQG-VIFPVBQESA-N	-1	1	230.189	2.436	10	10		BECEMM
N[C@@H](c1cccc(F)c1[O-])C(F)(F)F	ZINC000072194719	518197686	/nfs/dbraw/zinc/19/76/86/518197686.db2.gz	VUSXSGMPZYMMLZ-ZETCQYMHSA-N	-1	1	209.142	2.093	10	10		BECEMM
O=c1c2ccc([O-])c(O)c2oc2ccc(O)cc12	ZINC000014822061	343131614	/nfs/dbraw/zinc/13/16/14/343131614.db2.gz	OFPXJNOLPRCFAJ-UHFFFAOYSA-N	-1	1	244.202	2.063	10	10		BECEMM
CCC[C@@H]([NH3+])c1cc(C(=O)[O-])cc(F)c1[O-]	ZINC000309345344	343302858	/nfs/dbraw/zinc/30/28/58/343302858.db2.gz	JWSOYUQACFMTQP-SECBINFHSA-N	-1	1	227.235	2.029	10	10		BECEMM
O=c1c2ccccc2oc2c(O)c([O-])ccc12	ZINC000015119047	343262994	/nfs/dbraw/zinc/26/29/94/343262994.db2.gz	YFVCSEXMOBEPQB-UHFFFAOYSA-N	-1	1	228.203	2.357	10	10	in-vivo	BECEMM