smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C=C\[C@@H]1O[C@]1(C)c1cc(=O)c2c(CC(=O)[O-])cc3c(c2o1)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000013890832	560220896	/nfs/dbraw/zinc/22/08/96/560220896.db2.gz	MAUMGBVGKFVQCP-NAVFIMFESA-N	-1	0	462.410	2.797	1	10	in-vitro	JFCFRM
O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)[N-]Cc2ccccc2)C1=O	ZINC000040380694	563137652	/nfs/dbraw/zinc/13/76/52/563137652.db2.gz	ILDCBOFJMLSAFV-KRWDZBQOSA-N	-1	0	453.545	2.566	1	10		JFCFRM
CN1CCN(C(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nsnc32)CC1	ZINC000035064890	563118675	/nfs/dbraw/zinc/11/86/75/563118675.db2.gz	DKUHWLNSNGEXFN-UHFFFAOYSA-N	-1	0	451.961	2.533	1	10		JFCFRM
O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCC(CO)CC1	ZINC000040766780	563148459	/nfs/dbraw/zinc/14/84/59/563148459.db2.gz	YELPJGQNALENCX-UHFFFAOYSA-N	-1	0	466.972	2.990	1	10		JFCFRM
O=C(c1ccc(Br)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCOCC1	ZINC000035064893	563118633	/nfs/dbraw/zinc/11/86/33/563118633.db2.gz	SPMKQIKDPCGGCB-UHFFFAOYSA-N	-1	0	483.369	2.727	1	10		JFCFRM
CCCCN(CCCC)[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000040663074	563147378	/nfs/dbraw/zinc/14/73/78/563147378.db2.gz	BAGLSIWFSDKANW-OWCLPIDISA-N	-1	0	458.456	2.831	1	10		JFCFRM
Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cc([O-])c(CN3CCOCC3)cc2C1=O	ZINC000013588624	562977665	/nfs/dbraw/zinc/97/76/65/562977665.db2.gz	FPTLNIKQDHBHON-UHFFFAOYSA-N	-1	0	466.538	2.602	1	10		JFCFRM
CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1	ZINC000043017473	563164646	/nfs/dbraw/zinc/16/46/46/563164646.db2.gz	XKGBUNYEHBIEOX-KRWDZBQOSA-N	-1	0	491.452	2.935	1	10		JFCFRM
CC(=O)N[C@@H](CC(C)C)C(=O)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1	ZINC000043067935	563166155	/nfs/dbraw/zinc/16/61/55/563166155.db2.gz	ALSFDKWGHNLCFB-AWEZNQCLSA-N	-1	0	457.435	2.739	1	10		JFCFRM
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCC(=O)[O-]	ZINC000013538958	562972904	/nfs/dbraw/zinc/97/29/04/562972904.db2.gz	CBSYHJDVKFRCMK-NVMNQCDNSA-N	-1	0	455.492	2.655	1	10		JFCFRM
COc1cc([O-])c(-c2c(CO)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c(O)c1C(C)=O	ZINC000015249257	563011405	/nfs/dbraw/zinc/01/14/05/563011405.db2.gz	XBZFXAYXSQAPPD-UHFFFAOYSA-N	-1	0	450.399	2.655	1	10		JFCFRM
Cc1ccc(CN2c3ccccc3[C@@H]([C@H]3SC(=S)N(CCS(=O)(=O)[O-])C3=O)C2=O)cc1	ZINC000028863723	563083506	/nfs/dbraw/zinc/08/35/06/563083506.db2.gz	YMSZJGORURCXOE-ZWKOTPCHSA-N	-1	0	476.601	2.742	1	10		JFCFRM
COc1c(C(C)=O)c(O)cc([O-])c1-c1c(CO)cc(O)c2c1C(=O)c1cccc(O)c1C2=O	ZINC000015249254	563011477	/nfs/dbraw/zinc/01/14/77/563011477.db2.gz	KUDYATBIEOTCGT-UHFFFAOYSA-N	-1	0	450.399	2.655	1	10	in-vitro	JFCFRM
CCCCN(CCCC)[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000029471585	563104661	/nfs/dbraw/zinc/10/46/61/563104661.db2.gz	BAGLSIWFSDKANW-HRCADAONSA-N	-1	0	458.456	2.831	1	10		JFCFRM
O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)[N-]Cc2ccccc2)C1=O	ZINC000040380695	563137693	/nfs/dbraw/zinc/13/76/93/563137693.db2.gz	ILDCBOFJMLSAFV-QGZVFWFLSA-N	-1	0	453.545	2.566	1	10		JFCFRM
Cc1ccc(CN2c3ccccc3[C@@H]([C@@H]3SC(=S)N(CCS(=O)(=O)[O-])C3=O)C2=O)cc1	ZINC000028863721	563083519	/nfs/dbraw/zinc/08/35/19/563083519.db2.gz	YMSZJGORURCXOE-ROUUACIJSA-N	-1	0	476.601	2.742	1	10		JFCFRM
COc1ccc(CCNc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC	ZINC000040976296	563162205	/nfs/dbraw/zinc/16/22/05/563162205.db2.gz	DSSOPCADZJORJO-UHFFFAOYSA-N	-1	0	482.514	2.963	1	10		JFCFRM
Cc1ccc(S(=O)(=O)C2=c3nc4ccccc4cc3=C3C2=C([O-])c2ccccc2C3=O)cc1	ZINC000017219224	563013851	/nfs/dbraw/zinc/01/38/51/563013851.db2.gz	OBVHXMPLYALSLH-HSZRJFAPSA-N	-1	0	451.503	2.985	1	10		JFCFRM
CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@@H](CO)C(=O)[O-])c2nccc(CC)c21	ZINC000028639733	563072098	/nfs/dbraw/zinc/07/20/98/563072098.db2.gz	BDOTVFFVGWPCFN-SFHVURJKSA-N	-1	0	490.601	2.946	1	10		JFCFRM
CC(C)(C)OC(=O)NCC(=O)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1	ZINC000043077797	563166801	/nfs/dbraw/zinc/16/68/01/563166801.db2.gz	DNLICNRXPVSIFQ-UHFFFAOYSA-N	-1	0	459.407	2.713	1	10		JFCFRM
CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N[C@@H](CC[S@](C)=O)C(=O)[O-])cc2)cc1	ZINC000013512760	562970567	/nfs/dbraw/zinc/97/05/67/562970567.db2.gz	ODHCHXIGNYCIAY-YXXPQYCUSA-N	-1	0	452.558	2.668	1	10		JFCFRM