smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1sc2c(cnc3cc(C(F)(F)F)ccc23)c1O	ZINC000040164049	564045731	/nfs/dbraw/zinc/04/57/31/564045731.db2.gz	WARWKTMDNWYNPI-UHFFFAOYSA-N	0	2	327.283	3.961	40	10		EHCBLN
CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(C)cc1[N+](=O)[O-]	ZINC000100930845	204000604	/nfs/dbraw/zinc/00/06/04/204000604.db2.gz	VVSTXMNVZVDBHH-PTNGSMBKSA-N	0	2	336.351	3.622	40	10		EHCBLN
COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	ZINC000033292806	202255812	/nfs/dbraw/zinc/25/58/12/202255812.db2.gz	ACUIBPNDLZTPFL-PTNGSMBKSA-N	0	2	336.347	3.510	40	10		EHCBLN
CC(=C\c1ccccc1)/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	ZINC000408773104	564007185	/nfs/dbraw/zinc/00/71/85/564007185.db2.gz	GIQLMJCISXALIT-PYEASBQRSA-N	0	2	346.386	3.608	40	10		EHCBLN
COC(=O)c1ccccc1N=C(C)C1C(C)=NN(c2ccccc2)C1=O	ZINC000112114417	564018222	/nfs/dbraw/zinc/01/82/22/564018222.db2.gz	MKPJYRLJGZTQSO-AQTBWJFISA-N	0	2	349.390	3.582	40	10		EHCBLN
COC(=O)c1ccccc1N=C(C)c1c(C)[nH]n(-c2ccccc2)c1=O	ZINC000112114417	564018223	/nfs/dbraw/zinc/01/82/23/564018223.db2.gz	MKPJYRLJGZTQSO-AQTBWJFISA-N	0	2	349.390	3.582	40	10		EHCBLN
O=C(c1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1	ZINC000013490624	564085100	/nfs/dbraw/zinc/08/51/00/564085100.db2.gz	YIINLYNPNAQGKL-UHFFFAOYSA-N	0	2	343.429	3.780	40	10		EHCBLN
Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc(C)c1O	ZINC000038176724	564129687	/nfs/dbraw/zinc/12/96/87/564129687.db2.gz	DGUBTWBYRRBHAT-XNTDXEJSSA-N	0	2	336.347	3.516	40	10		EHCBLN
CCOC(=O)c1sc(Nc2ccccc2)c(C(=O)OCC)c1O	ZINC000036629322	213105687	/nfs/dbraw/zinc/10/56/87/213105687.db2.gz	NPRCGUKYIRATED-UHFFFAOYSA-N	0	2	335.381	3.551	40	10		EHCBLN
CCc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1	ZINC000408898381	564007878	/nfs/dbraw/zinc/00/78/78/564007878.db2.gz	LWIUBODMDKPPDS-LDADJPATSA-N	0	2	348.402	3.532	40	10		EHCBLN
COc1cccc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	ZINC000005981961	564014383	/nfs/dbraw/zinc/01/43/83/564014383.db2.gz	DZHCNNUEVAICPL-RVDMUPIBSA-N	0	2	336.347	3.510	40	10		EHCBLN
CC1=NN(c2cccc(C)c2)C(=O)C1C=Nc1ccc(Cl)cn1	ZINC000408531354	563420341	/nfs/dbraw/zinc/42/03/41/563420341.db2.gz	KJGPWILXSJSCDN-GDNBJRDFSA-N	0	2	326.787	3.762	40	10		EHCBLN
CCc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1	ZINC000408850342	564007628	/nfs/dbraw/zinc/00/76/28/564007628.db2.gz	LVHHVTVNMOTAPA-LDADJPATSA-N	0	2	348.402	3.532	40	10		EHCBLN
O=C1c2ccccc2C(=O)C1=C(O)c1ccc2c3c(cccc31)CC2	ZINC000104342782	219376349	/nfs/dbraw/zinc/37/63/49/219376349.db2.gz	ZWDYYPUENBWBJM-UHFFFAOYSA-N	0	2	326.351	3.817	40	10		EHCBLN
COC(=O)c1ccc(N=C(C)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1	ZINC000112114445	564018232	/nfs/dbraw/zinc/01/82/32/564018232.db2.gz	SGSJZXCMJJGHQF-AQTBWJFISA-N	0	2	349.390	3.582	40	10		EHCBLN
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccc(Cl)c1	ZINC000059135074	564050431	/nfs/dbraw/zinc/05/04/31/564050431.db2.gz	XEAIUYPTCGTGJV-NTEUORMPSA-N	0	2	344.729	3.986	40	10		EHCBLN
Cc1nc(-c2c(=O)c3ccc(O)c(O)c3oc2C(F)(F)F)cs1	ZINC000006557131	563572444	/nfs/dbraw/zinc/57/24/44/563572444.db2.gz	QUXBWMAFQJLTLF-UHFFFAOYSA-N	0	2	343.282	3.655	40	10		EHCBLN
Cc1ccc(S(=O)(=O)Nc2nc(-c3cccc(N)c3)cs2)cc1	ZINC000020336483	212120697	/nfs/dbraw/zinc/12/06/97/212120697.db2.gz	PUYGUIOZMGDJNE-UHFFFAOYSA-N	0	2	345.449	3.502	40	10		EHCBLN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccccc1Cl	ZINC000033389224	564050178	/nfs/dbraw/zinc/05/01/78/564050178.db2.gz	GVJOWFQLWQKKOJ-JLHYYAGUSA-N	0	2	326.739	3.847	40	10		EHCBLN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)cc(C)cc3C)C2=O)cc1	ZINC000408777316	257888310	/nfs/dbraw/zinc/88/83/10/257888310.db2.gz	YGOMIEDRNCKDMO-WOJGMQOQSA-N	0	2	348.402	3.587	40	10		EHCBLN
CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	ZINC000083302920	563925783	/nfs/dbraw/zinc/92/57/83/563925783.db2.gz	INSCKMSPWPMGKB-FOWTUZBSSA-N	0	2	336.347	3.592	40	10		EHCBLN
COC(=O)c1sc2c(cnc3ccc(Br)cc23)c1O	ZINC000040175594	213279593	/nfs/dbraw/zinc/27/95/93/213279593.db2.gz	GTIWPIOGDHUCEV-UHFFFAOYSA-N	0	2	338.182	3.704	40	10		EHCBLN
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)c1	ZINC000408739420	563639498	/nfs/dbraw/zinc/63/94/98/563639498.db2.gz	BRTVESCOTKZTJM-LDADJPATSA-N	0	2	348.402	3.785	40	10		EHCBLN
COC(=O)c1sc2c(cnc3ccc(C(F)(F)F)cc23)c1O	ZINC000040175528	213279508	/nfs/dbraw/zinc/27/95/08/213279508.db2.gz	XILKJIXQICXIKJ-UHFFFAOYSA-N	0	2	327.283	3.961	40	10		EHCBLN
COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1	ZINC000033285278	563915745	/nfs/dbraw/zinc/91/57/45/563915745.db2.gz	ULDOZMBOSYILHW-WJDWOHSUSA-N	0	2	336.347	3.510	40	10		EHCBLN
CN(Cc1cc([N+](=O)[O-])ccc1O)C(=O)Oc1cccc(Cl)c1	ZINC000035618491	213042920	/nfs/dbraw/zinc/04/29/20/213042920.db2.gz	YUFHHDBPOCSGIM-UHFFFAOYSA-N	0	2	336.731	3.585	40	10		EHCBLN