smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1cc2c(cc1O)oc(CCCC(=O)[O-])c(-c1nc3ccccc3n1C)c2=O	ZINC000011867627	569399044	/nfs/dbraw/zinc/39/90/44/569399044.db2.gz	KODPITQHKXKVIM-UHFFFAOYSA-N	-1	2	406.438	4.022	50	0		HIAALM
O=C([O-])C[C@H](c1ccncc1)c1c(O)ccc2c(=O)c(-c3ccccc3F)coc21	ZINC000263586212	568878859	/nfs/dbraw/zinc/87/88/59/568878859.db2.gz	RHIGLLQMIMECCQ-MRXNPFEDSA-N	-1	2	405.381	4.306	50	0		HIAALM
CC(C)Oc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cc(Cl)sc1Cl	ZINC000079061821	569426421	/nfs/dbraw/zinc/42/64/21/569426421.db2.gz	PJRPKQZMGXXSFT-UHFFFAOYSA-N	-1	2	410.300	4.341	50	0		HIAALM
Cc1ccc(-c2n[nH]c3c2[C@H](c2cccnc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000002746409	557377514	/nfs/dbraw/zinc/37/75/14/557377514.db2.gz	MQXHVSXRMFWVGZ-QFIPXVFZSA-N	-1	2	410.433	4.228	50	0		HIAALM
CCCN(CCC)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cc(F)ccc1F	ZINC000033253932	558922180	/nfs/dbraw/zinc/92/21/80/558922180.db2.gz	BPWRFSVSIQIOLS-UHFFFAOYSA-N	-1	2	412.458	4.090	50	0		HIAALM
Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C(C)C	ZINC000055577181	568779835	/nfs/dbraw/zinc/77/98/35/568779835.db2.gz	ZJCXCCDNQLIQNG-UHFFFAOYSA-N	-1	2	413.499	4.112	50	0		HIAALM
COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1Sc1ccccc1	ZINC000010516199	571304123	/nfs/dbraw/zinc/30/41/23/571304123.db2.gz	KPSRVGXWOXYVJT-UHFFFAOYSA-N	-1	2	415.492	4.345	50	0		HIAALM
CCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cccs1	ZINC000032971085	521373943	/nfs/dbraw/zinc/37/39/43/521373943.db2.gz	PDJGDZBDOVPFRN-UHFFFAOYSA-N	-1	2	416.524	4.274	50	0		HIAALM
O=C([O-])c1cccc(N[C@H](c2cc([N+](=O)[O-])ccc2O)n2cnc3ccccc32)c1	ZINC000096602727	568699186	/nfs/dbraw/zinc/69/91/86/568699186.db2.gz	WMJXVIAYXAWXRO-FQEVSTJZSA-N	-1	2	404.382	4.007	50	0		HIAALM
O=C([O-])c1ccccc1NN=Cc1cc(Br)c(O)c(Br)c1	ZINC000252477326	569059511	/nfs/dbraw/zinc/05/95/11/569059511.db2.gz	MAOFFAFMRHUKOP-UHFFFAOYSA-N	-1	2	414.053	4.061	50	0		HIAALM
O=C([O-])c1cc(S(=O)(=O)Nc2cccc3ccccc32)c(Br)s1	ZINC000032585621	526355584	/nfs/dbraw/zinc/35/55/84/526355584.db2.gz	IVDOWWIXDJCVGA-UHFFFAOYSA-N	-1	2	412.286	4.163	50	0		HIAALM
CCCCN(CC)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cc(F)ccc1F	ZINC000033254012	558922441	/nfs/dbraw/zinc/92/24/41/558922441.db2.gz	WDZWPTOQUQZISV-UHFFFAOYSA-N	-1	2	412.458	4.090	50	0		HIAALM
O=C([O-])C[C@@H](c1ccncc1)c1c(O)ccc2c(=O)c(-c3ccccc3F)coc21	ZINC000263586211	568878792	/nfs/dbraw/zinc/87/87/92/568878792.db2.gz	RHIGLLQMIMECCQ-INIZCTEOSA-N	-1	2	405.381	4.306	50	0		HIAALM
Cc1cc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)sc1C(=O)[O-]	ZINC000045774864	525423876	/nfs/dbraw/zinc/42/38/76/525423876.db2.gz	DYRFNIYGDWEXLB-UHFFFAOYSA-N	-1	2	411.448	4.210	50	0		HIAALM
O=C([O-])C[C@H](c1cccnc1)c1c(O)ccc2c(=O)c(-c3ccccc3F)coc21	ZINC000263585434	568878572	/nfs/dbraw/zinc/87/85/72/568878572.db2.gz	ILQWTVJRMXOJPM-MRXNPFEDSA-N	-1	2	405.381	4.306	50	0		HIAALM
O=C([O-])C[C@@H](c1cccnc1)c1c(O)ccc2c(=O)c(-c3ccccc3F)coc21	ZINC000263585433	568878552	/nfs/dbraw/zinc/87/85/52/568878552.db2.gz	ILQWTVJRMXOJPM-INIZCTEOSA-N	-1	2	405.381	4.306	50	0		HIAALM
CC(C)CN(CC(C)C)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-]	ZINC000032962133	519713620	/nfs/dbraw/zinc/71/36/20/519713620.db2.gz	LGRCKLCMAYSTSH-UHFFFAOYSA-N	-1	2	410.561	4.366	50	0		HIAALM
Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cc(-c3ccncc3)ccc2C)c1F	ZINC000170652494	569295478	/nfs/dbraw/zinc/29/54/78/569295478.db2.gz	JYHOCWHSOHOJRZ-UHFFFAOYSA-N	-1	2	400.431	4.004	50	0		HIAALM
CCCCN(C)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000032962050	520436271	/nfs/dbraw/zinc/43/62/71/520436271.db2.gz	WAVHMUIGGASERZ-UHFFFAOYSA-N	-1	2	402.925	4.137	50	0		HIAALM
Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccnc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000002746410	557377549	/nfs/dbraw/zinc/37/75/49/557377549.db2.gz	MQXHVSXRMFWVGZ-JOCHJYFZSA-N	-1	2	410.433	4.228	50	0		HIAALM
O=C([O-])c1cccc(N[C@@H](c2cc([N+](=O)[O-])ccc2O)n2cnc3ccccc32)c1	ZINC000096602728	568699161	/nfs/dbraw/zinc/69/91/61/568699161.db2.gz	WMJXVIAYXAWXRO-HXUWFJFHSA-N	-1	2	404.382	4.007	50	0		HIAALM
CCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-]	ZINC000032962029	521376249	/nfs/dbraw/zinc/37/62/49/521376249.db2.gz	GWHDIZQYLFADFM-UHFFFAOYSA-N	-1	2	416.524	4.274	50	0		HIAALM
COc1ccc(C[N@H+]2CCc3nc(SCc4ccc(C)cc4)[nH]c(=O)c3C2)cc1	ZINC000033141656	558893319	/nfs/dbraw/zinc/89/33/19/558893319.db2.gz	DHNNRUKERQQREG-UHFFFAOYSA-N	-1	2	407.539	4.350	50	0		HIAALM
CC1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1	ZINC000032962067	521044695	/nfs/dbraw/zinc/04/46/95/521044695.db2.gz	HNIAVILGSMOPPW-UHFFFAOYSA-N	-1	2	414.936	4.137	50	0		HIAALM
Cc1cc([O-])c(C(c2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)c(=O)o1	ZINC000004313205	568961338	/nfs/dbraw/zinc/96/13/38/568961338.db2.gz	AWRKRHCPQOUFMV-UHFFFAOYSA-N	-1	2	409.221	4.108	50	0		HIAALM