smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc([N+](=O)[O-])c1[O-]	ZINC000004702112	181139951	/nfs/dbraw/zinc/13/99/51/181139951.db2.gz	LPFLKBRYFFJJIV-UHFFFAOYSA-N	-2	0	321.245	0.449	50	10		DCCARL
CN1C(=O)[N-]C(=O)C(=Cc2cccc(OCC(=O)[O-])c2)C1=O	ZINC000033039575	395716113	/nfs/dbraw/zinc/71/61/13/395716113.db2.gz	RGCRUNJXMOLRQP-POHAHGRESA-N	-2	0	304.258	0.446	50	10		DCCARL
COC(=O)c1[n-]n(-c2cccc(C(=O)[O-])c2)c(=O)c1CCO	ZINC000039947629	183022984	/nfs/dbraw/zinc/02/29/84/183022984.db2.gz	WVVUOEBXRJPTLL-JTQLQIEISA-N	-2	0	306.274	0.259	50	10		DCCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000100193787	395762849	/nfs/dbraw/zinc/76/28/49/395762849.db2.gz	RSNVYHVYDVQQKT-JTQLQIEISA-N	-2	0	312.285	0.318	50	10		DCCARL
CCOc1ccc(C(=O)[O-])cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000002972874	395682009	/nfs/dbraw/zinc/68/20/09/395682009.db2.gz	BXDREMQKOWTEFA-UHFFFAOYSA-N	-2	0	304.258	0.533	50	10		DCCARL
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c([O-])c([N+](=O)[O-])c1	ZINC000005102414	294975354	/nfs/dbraw/zinc/97/53/54/294975354.db2.gz	YGNITCAAUYRFHI-UHFFFAOYSA-N	-2	0	307.218	0.058	50	10		DCCARL
CCOC(=O)c1cc(=O)n(-c2ccc(S(=O)(=O)[O-])cc2)[n-]1	ZINC000004731369	181143761	/nfs/dbraw/zinc/14/37/61/181143761.db2.gz	ODFCMJFINVPRFA-UHFFFAOYSA-N	-2	0	312.303	0.589	50	10		DCCARL
O=C([O-])Cn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21	ZINC000004123711	181076721	/nfs/dbraw/zinc/07/67/21/181076721.db2.gz	JLIBCNOIXXQBPG-UHFFFAOYSA-N	-2	0	313.269	0.475	50	10		DCCARL
CN1C(=O)[N-]C(=O)/C(=C/c2ccccc2OCC(=O)[O-])C1=O	ZINC000004834147	181159160	/nfs/dbraw/zinc/15/91/60/181159160.db2.gz	KZRVLVXZBMDMJT-TWGQIWQCSA-N	-2	0	304.258	0.242	50	10		DCCARL
C[C@H](Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)C(=O)[O-]	ZINC000002982282	395682152	/nfs/dbraw/zinc/68/21/52/395682152.db2.gz	NXMCSWQBQUDDGD-ZETCQYMHSA-N	-2	0	304.258	0.288	50	10		DCCARL
Cc1cc(=O)oc2c1ccc([O-])c2CN(CC(=O)[O-])CC(=O)[O-]	ZINC000000056570	301068743	/nfs/dbraw/zinc/06/87/43/301068743.db2.gz	RJPSHDMGSVVHFA-UHFFFAOYSA-N	-3	0	321.285	0.778	50	10	biogenic	DCCARL
CN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)C1=O	ZINC000002903893	395682180	/nfs/dbraw/zinc/68/21/80/395682180.db2.gz	OSONSPGJTZRWJG-UXBLZVDNSA-N	-2	0	304.258	0.242	50	10		DCCARL
COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)c1[O-]	ZINC000005067066	295027212	/nfs/dbraw/zinc/02/72/12/295027212.db2.gz	VPEALICDLDXGOA-YWEYNIOJSA-N	-2	0	321.245	0.401	50	10		DCCARL
CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1S(=O)(=O)[O-]	ZINC000004535447	181121159	/nfs/dbraw/zinc/12/11/59/181121159.db2.gz	AHJBGZVKRPUNNL-JTQLQIEISA-N	-2	0	312.303	0.209	50	10		DCCARL
C[C@@H](Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)C(=O)[O-]	ZINC000003863424	181050304	/nfs/dbraw/zinc/05/03/04/181050304.db2.gz	NXMCSWQBQUDDGD-SSDOTTSWSA-N	-2	0	304.258	0.288	50	10		DCCARL
CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1S(=O)(=O)[O-]	ZINC000022027532	182304793	/nfs/dbraw/zinc/30/47/93/182304793.db2.gz	AHJBGZVKRPUNNL-SNVBAGLBSA-N	-2	0	312.303	0.209	50	10		DCCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000100497911	395763193	/nfs/dbraw/zinc/76/31/93/395763193.db2.gz	GYWJBTBDNLSQGF-UHFFFAOYSA-N	-2	0	312.285	0.636	50	10		DCCARL
C[C@]1(O)Cc2oc3cc([O-])c(O)c(C(=O)[O-])c3c(=O)c2CO1	ZINC000002040483	300853525	/nfs/dbraw/zinc/85/35/25/300853525.db2.gz	FCYKAQOGGFGCMD-CQSZACIVSA-N	-2	0	308.242	0.684	50	10	biogenic,in-vitro	DCCARL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=O)NC2=O)ccc1Cl	ZINC000005344233	304226033	/nfs/dbraw/zinc/22/60/33/304226033.db2.gz	VDBLVHYAGLPLQC-UHFFFAOYSA-N	-2	0	309.665	0.700	50	10		DCCARL
CN1C(=O)[N-]C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)C1=O	ZINC000004704230	181139780	/nfs/dbraw/zinc/13/97/80/181139780.db2.gz	RGCRUNJXMOLRQP-UXBLZVDNSA-N	-2	0	304.258	0.242	50	10		DCCARL
COC(=O)c1[n-]n(-c2cccc(C(=O)[O-])c2)c(=O)c1CCO	ZINC000100605744	395763185	/nfs/dbraw/zinc/76/31/85/395763185.db2.gz	WVVUOEBXRJPTLL-SNVBAGLBSA-N	-2	0	306.274	0.259	50	10		DCCARL
C[C@@]1(O)Cc2oc3cc([O-])c(O)c(C(=O)[O-])c3c(=O)c2CO1	ZINC000002040482	297926029	/nfs/dbraw/zinc/92/60/29/297926029.db2.gz	FCYKAQOGGFGCMD-AWEZNQCLSA-N	-2	0	308.242	0.684	50	10	biogenic,in-vitro	DCCARL
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc([N+](=O)[O-])c1[O-]	ZINC000015011881	415148853	/nfs/dbraw/zinc/14/88/53/415148853.db2.gz	GZXLKOCDOQWOTR-UHFFFAOYSA-N	-2	0	307.218	0.263	50	10		DCCARL
O=C([O-])CC1(CNC=C2C(=O)[N-]C(=O)NC2=O)CCCCC1	ZINC000020623726	182239815	/nfs/dbraw/zinc/23/98/15/182239815.db2.gz	MBVVEJAONZHXKC-UHFFFAOYSA-N	-2	0	309.322	0.251	50	10		DCCARL