smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(F)c(F)c2)cc1	ZINC000040933677	205075655	/nfs/dbraw/zinc/07/56/55/205075655.db2.gz	ZJERLYUQRDVJTG-UHFFFAOYSA-N	-1	0	398.365	5.100	1	5		GKBFRM
Cc1c(=O)cc2oc3c4c(c(C)c([O-])c3c3c-2c1[C@H](C)[C@@H](C)O3)[C@H](C)[C@@H](C)OC4	ZINC000072179538	211081421	/nfs/dbraw/zinc/08/14/21/211081421.db2.gz	IMRZYAHXIQTVBH-DMTCVQMQSA-N	-1	0	394.467	5.127	1	5		GKBFRM
COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C(=O)[O-]	ZINC000033829935	291149439	/nfs/dbraw/zinc/14/94/39/291149439.db2.gz	RAFGELQLHMBRHD-UEORIJHISA-N	-1	0	394.511	5.810	1	5	biogenic,in-vitro	GKBFRM
Cc1cc2c(cc1Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1)C(C)(C)CCC2(C)C	ZINC000045316071	581092311	/nfs/dbraw/zinc/09/23/11/581092311.db2.gz	JIXBNHWCTLWSDM-UHFFFAOYSA-N	-1	0	381.472	5.541	1	5		GKBFRM
CC(C)(C)c1cc2c(=O)c3cccc4c([O-])c5cccc6c(=O)c(c1)c2-c(c43)c56	ZINC000005714814	204148641	/nfs/dbraw/zinc/14/86/41/204148641.db2.gz	IHTRDFYDOSUZQX-UHFFFAOYSA-N	-1	0	378.427	5.441	1	5		GKBFRM
CC(C)c1ccccc1Sc1c([O-])cc(-c2ccc([N+](=O)[O-])cc2)oc1=O	ZINC000036124565	205007977	/nfs/dbraw/zinc/00/79/77/205007977.db2.gz	ZBESENVODTUUFD-UHFFFAOYSA-N	-1	0	383.425	5.195	1	5		GKBFRM
O=C([O-])c1ccccc1SCc1cccc2c(=O)c3ccc(Cl)cc3oc12	ZINC000005844181	220901917	/nfs/dbraw/zinc/90/19/17/220901917.db2.gz	OOBWNFRYKOCLJW-UHFFFAOYSA-N	-1	0	396.851	5.590	1	5		GKBFRM
O=C([O-])COc1cccc(CCc2nc3c(o2)c2ccccc2c2ccccc32)c1	ZINC000013727463	221285743	/nfs/dbraw/zinc/28/57/43/221285743.db2.gz	DYDDXBAHKHWXNY-UHFFFAOYSA-N	-1	0	397.430	5.383	1	5		GKBFRM
Cc1oc2c(c1C)c(C)c([O-])c1c2oc2cc(=O)c(C)c3c-2c1O[C@H](C)[C@H]3C	ZINC000014638542	203794834	/nfs/dbraw/zinc/79/48/34/203794834.db2.gz	WEDPJEXRPYHODY-PRHODGIISA-N	-1	0	378.424	5.468	1	5		GKBFRM
O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(Cl)cc2)cc1	ZINC000040934148	205075215	/nfs/dbraw/zinc/07/52/15/205075215.db2.gz	MFWOWMDZRLHDBL-UHFFFAOYSA-N	-1	0	396.830	5.475	1	5		GKBFRM
CC(C)(C)C1CSC(c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1	ZINC000013733443	221285654	/nfs/dbraw/zinc/28/56/54/221285654.db2.gz	RVAHVDOCAJQKDR-UHFFFAOYSA-N	-1	0	392.340	5.204	1	5		GKBFRM
O=C([O-])c1ccc2c(c1)nc(-c1ccccc1OC(F)(F)F)c1ccncc21	ZINC000059223953	222056691	/nfs/dbraw/zinc/05/66/91/222056691.db2.gz	GYPBPSLGLFVSDE-UHFFFAOYSA-N	-1	0	384.313	5.047	1	5		GKBFRM
O=C([O-])c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)c1ccncc21	ZINC000073223143	222268986	/nfs/dbraw/zinc/26/89/86/222268986.db2.gz	KPPSBOLAABXXTF-UHFFFAOYSA-N	-1	0	384.313	5.047	1	5		GKBFRM
CCC(C)=CCc1c(OC)c(OC)cc2oc3cc4occc4c(=O)c-3c([O-])c21	ZINC000095485929	291145705	/nfs/dbraw/zinc/14/57/05/291145705.db2.gz	TVYFVYALLYHWDF-WUXMJOGZSA-N	-1	0	394.423	5.314	1	5	biogenic,in-vitro	GKBFRM
CC1(C)C=Cc2c(ccc3oc4cc5c(c(O)c4c(=O)c32)C=CC(C)(C)O5)O1	ZINC000005847918	209189705	/nfs/dbraw/zinc/18/97/05/209189705.db2.gz	CGUOCNBOCVGVNB-UHFFFAOYSA-N	-1	0	376.408	5.020	1	5		GKBFRM
O=C([O-])c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc21	ZINC000096927251	211352112	/nfs/dbraw/zinc/35/21/12/211352112.db2.gz	JMFXDVOBISRCKS-UHFFFAOYSA-N	-1	0	386.363	5.301	1	5		GKBFRM
O=C([O-])c1ccc(Cl)cc1NC(=O)Nc1ccc2cc3ccccc3cc2c1	ZINC000013531924	210064632	/nfs/dbraw/zinc/06/46/32/210064632.db2.gz	HLRWVIIOKMXDKX-UHFFFAOYSA-N	-1	0	390.826	5.989	1	5		GKBFRM
CC(/C=C/c1ccc2ccc3cccc4ccc1c2c34)=C\C=C\C(C)=C\C(=O)[O-]	ZINC000066066501	205239637	/nfs/dbraw/zinc/23/96/37/205239637.db2.gz	LLPAWPUHWPYZJC-PANGCVPZSA-N	-1	0	378.471	7.131	1	5		GKBFRM
Cc1ccc(CCc2ccc(Nc3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2)cc1C	ZINC000040935018	205076182	/nfs/dbraw/zinc/07/61/82/205076182.db2.gz	PZTSRWJSPQKOLE-UHFFFAOYSA-N	-1	0	390.439	5.439	1	5		GKBFRM