smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000000114149	206208296	/nfs/dbraw/zinc/20/82/96/206208296.db2.gz	CQBILERFRLTFMJ-UHFFFAOYSA-N	-2	0	349.393	2.499	50	10		EECARL
O=C([O-])c1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1	ZINC000000053610	304231490	/nfs/dbraw/zinc/23/14/90/304231490.db2.gz	ZTYCRSBGADRWNX-UVTDQMKNSA-N	-2	0	342.351	2.179	50	10		EECARL
O=C([O-])CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000002451399	462593495	/nfs/dbraw/zinc/59/34/95/462593495.db2.gz	PZMPKRCEUVDQBK-YFHOEESVSA-N	-2	0	337.378	2.061	50	10		EECARL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccc3cccnc32)ccc1O	ZINC000004660816	210239982	/nfs/dbraw/zinc/23/99/82/210239982.db2.gz	GULLCDKBCKGXPI-UHFFFAOYSA-N	-2	0	344.348	2.439	50	10		EECARL
Cc1ccc2nsnc2c1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000000088193	462541663	/nfs/dbraw/zinc/54/16/63/462541663.db2.gz	WOWYDZPZKDYFMD-UHFFFAOYSA-N	-2	0	349.393	2.499	50	10		EECARL
O=C1[N-]C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3[O-])o2)C(=O)N1	ZINC000016677885	1180416865	/nfs/dbraw/zinc/41/68/65/1180416865.db2.gz	JQOYDFAGRLEALB-UHFFFAOYSA-N	-2	0	343.251	2.150	50	10		EECARL
O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1	ZINC000000084728	462541905	/nfs/dbraw/zinc/54/19/05/462541905.db2.gz	RAXRAURQKQCJIS-UHFFFAOYSA-N	-2	0	335.366	2.190	50	10		EECARL
O=c1[n-]c(C=Cc2ccc(N3CCCC3)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000009235040	211055909	/nfs/dbraw/zinc/05/59/09/211055909.db2.gz	RYHVMLQKWKJOBS-VMPITWQZSA-N	-2	0	328.328	2.154	50	10		EECARL
C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000001800332	298215121	/nfs/dbraw/zinc/21/51/21/298215121.db2.gz	ZESOFMKNZLWPSB-LWYMYGMPSA-N	-2	0	337.378	2.059	50	10		EECARL
Cc1ccc(N2[N-]C(=O)/C(=C/c3cccc([N+](=O)[O-])c3[O-])C2=O)cc1	ZINC000334163522	258016131	/nfs/dbraw/zinc/01/61/31/258016131.db2.gz	VQBBPCCCUKGRMK-LCYFTJDESA-N	-2	0	339.307	2.070	50	10		EECARL
CCN(CC)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000009295576	211063475	/nfs/dbraw/zinc/06/34/75/211063475.db2.gz	MYVHXMRTZCFSIZ-JXMROGBWSA-N	-2	0	330.344	2.400	50	10		EECARL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1	ZINC000000084759	462541791	/nfs/dbraw/zinc/54/17/91/462541791.db2.gz	OOTMIMPOFYFCME-UHFFFAOYSA-N	-2	0	335.366	2.190	50	10		EECARL
Cc1ccc(N2[N-]C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1	ZINC000334162591	258015962	/nfs/dbraw/zinc/01/59/62/258015962.db2.gz	BLNQMFWLUYLZEY-ZROIWOOFSA-N	-2	0	339.307	2.070	50	10		EECARL
O=C([O-])c1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1	ZINC000008994647	304231701	/nfs/dbraw/zinc/23/17/01/304231701.db2.gz	ZTYCRSBGADRWNX-GXDHUFHOSA-N	-2	0	342.351	2.179	50	10		EECARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]N(c3ccccc3)C2=O)cc1	ZINC000005900757	462672373	/nfs/dbraw/zinc/67/23/73/462672373.db2.gz	MTJRISQATSQCDJ-XNTDXEJSSA-N	-2	0	338.319	2.452	50	10		EECARL
O=C([O-])CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000002387570	304052542	/nfs/dbraw/zinc/05/25/42/304052542.db2.gz	PZMPKRCEUVDQBK-JXMROGBWSA-N	-2	0	337.378	2.061	50	10		EECARL
C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S	ZINC000001806874	462588164	/nfs/dbraw/zinc/58/81/64/462588164.db2.gz	UMLMEGCPKUHICP-LWYMYGMPSA-N	-2	0	337.378	2.059	50	10		EECARL
Cc1ccc2nsnc2c1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000000088190	462542020	/nfs/dbraw/zinc/54/20/20/462542020.db2.gz	MIJWJEXPAUTUEB-UHFFFAOYSA-N	-2	0	349.393	2.499	50	10		EECARL
O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc([O-])c([N+](=O)[O-])c3)o2)C(=O)N1	ZINC000015857419	462965250	/nfs/dbraw/zinc/96/52/50/462965250.db2.gz	HFCMASQRVSDDDX-UHFFFAOYSA-N	-2	0	343.251	2.150	50	10		EECARL
Cc1ccc2nsnc2c1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000000032625	462539965	/nfs/dbraw/zinc/53/99/65/462539965.db2.gz	JXJVIAADDAGRPX-UHFFFAOYSA-N	-2	0	349.393	2.499	50	10		EECARL
Cc1cc(N2CCCC2)ccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000009295530	211063260	/nfs/dbraw/zinc/06/32/60/211063260.db2.gz	IPLQCVMJPLOMSB-FNORWQNLSA-N	-2	0	342.355	2.463	50	10		EECARL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000000034410	462540219	/nfs/dbraw/zinc/54/02/19/462540219.db2.gz	VUAJTZUMXHXMEC-UHFFFAOYSA-N	-2	0	335.366	2.190	50	10		EECARL
O=C([O-])CCN1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S	ZINC000005214035	210415873	/nfs/dbraw/zinc/41/58/73/210415873.db2.gz	LPEJEQCBERIQPA-YFHOEESVSA-N	-2	0	337.378	2.061	50	10		EECARL
Cc1ccc(N2[N-]C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1	ZINC000334162590	258015973	/nfs/dbraw/zinc/01/59/73/258015973.db2.gz	BLNQMFWLUYLZEY-NTEUORMPSA-N	-2	0	339.307	2.070	50	10		EECARL
CCN1C(=O)[N-]C(=O)C(=Cc2cn(CC(=O)[O-])c3ccccc23)C1=O	ZINC000027570535	463196449	/nfs/dbraw/zinc/19/64/49/463196449.db2.gz	VRZKPYNHYJWCJM-KPKJPENVSA-N	-2	0	341.323	2.048	50	10		EECARL
O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)c1	ZINC000008767134	201761535	/nfs/dbraw/zinc/76/15/35/201761535.db2.gz	ZJDLGUNFIBSTDR-UHFFFAOYSA-N	-2	0	326.264	2.235	50	10		EECARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000003026396	302725589	/nfs/dbraw/zinc/72/55/89/302725589.db2.gz	KSZYNZLBHCJUCZ-UHFFFAOYSA-N	-2	0	346.730	2.129	50	10		EECARL
O=c1[n-]c(C=Cc2ccc(N3CCCC3)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000008994519	211029645	/nfs/dbraw/zinc/02/96/45/211029645.db2.gz	RYHVMLQKWKJOBS-YVMONPNESA-N	-2	0	328.328	2.154	50	10		EECARL
Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1	ZINC000015659747	462959067	/nfs/dbraw/zinc/95/90/67/462959067.db2.gz	NOSMGXNXPDHOEL-JYRVWZFOSA-N	-2	0	339.307	2.070	50	10		EECARL
Cc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000035064935	301958240	/nfs/dbraw/zinc/95/82/40/301958240.db2.gz	VAHQOPZMDMQDEL-UHFFFAOYSA-N	-2	0	349.393	2.499	50	10		EECARL
C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000001800329	295802065	/nfs/dbraw/zinc/80/20/65/295802065.db2.gz	ZESOFMKNZLWPSB-LOBLAWFCSA-N	-2	0	337.378	2.059	50	10		EECARL
C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S	ZINC000001806872	209795625	/nfs/dbraw/zinc/79/56/25/209795625.db2.gz	UMLMEGCPKUHICP-LOBLAWFCSA-N	-2	0	337.378	2.059	50	10		EECARL
Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000013546778	462896106	/nfs/dbraw/zinc/89/61/06/462896106.db2.gz	COGXBXSIAWPCCA-RIYZIHGNSA-N	-2	0	339.351	2.281	50	10		EECARL
Cc1cc(N2CCCC2)ccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000009355183	211072311	/nfs/dbraw/zinc/07/23/11/211072311.db2.gz	IPLQCVMJPLOMSB-ALCCZGGFSA-N	-2	0	342.355	2.463	50	10		EECARL