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@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)C(=O)NCc1ccco1	ZINC000072311892	556591648	/nfs/dbraw/zinc/59/16/48/556591648.db2.gz	FDHLXNWIPFUAMH-LBPRGKRZSA-N	-2	0	449.510	2.282	50	10		IECARL
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000020573380	527647764	/nfs/dbraw/zinc/64/77/64/527647764.db2.gz	FVDFGMIRFQVUEI-FXFXYLOPSA-N	-2	0	434.477	2.085	50	10		IECARL
COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)C(F)(F)F)cc2)o1	ZINC000225697707	557765814	/nfs/dbraw/zinc/76/58/14/557765814.db2.gz	YFPUGPJATSMAHG-UHFFFAOYSA-N	-2	0	428.366	2.129	50	10		IECARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000009933354	132331925	/nfs/dbraw/zinc/33/19/25/132331925.db2.gz	CDFPGMNUHUVMRY-GZTJUZNOSA-N	-3	0	448.460	2.416	50	10		IECARL
CCOc1cc2c(cc1/C=C1\C(=O)[N-]C(=S)N(c3cccc(C(=O)[O-])c3)C1=O)OCO2	ZINC000012363037	520789118	/nfs/dbraw/zinc/78/91/18/520789118.db2.gz	KWODEZAUSHJCSD-VGOFMYFVSA-N	-2	0	440.433	2.344	50	10		IECARL
COCCOc1cc([N-]S(=O)(=O)c2cccc3nsnc32)c(C(=O)[O-])cc1OC	ZINC000019079592	568639787	/nfs/dbraw/zinc/63/97/87/568639787.db2.gz	WNNUATZCXDFYBN-UHFFFAOYSA-N	-2	0	439.471	2.224	50	10		IECARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000018127504	556684459	/nfs/dbraw/zinc/68/44/59/556684459.db2.gz	FSWYWBTYCIONRZ-BMANGOCTSA-N	-2	0	432.392	2.168	50	10		IECARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000002289444	132251296	/nfs/dbraw/zinc/25/12/96/132251296.db2.gz	QGPWRRWDZBGPSD-RIYZIHGNSA-N	-2	0	430.800	2.478	50	10		IECARL
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3cccc(C(=O)[O-])c3)C2=O)cc1OC	ZINC000009313370	569521968	/nfs/dbraw/zinc/52/19/68/569521968.db2.gz	YNXAUXDQFIZMRA-FOWTUZBSSA-N	-2	0	439.424	2.019	50	10		IECARL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000002904028	535658333	/nfs/dbraw/zinc/65/83/33/535658333.db2.gz	KMQAIOHCLXXFQR-ZSOIEALJSA-N	-2	0	427.369	2.374	50	10		IECARL
O=C([O-])COc1ccc(Br)cc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O	ZINC000015009200	556482850	/nfs/dbraw/zinc/48/28/50/556482850.db2.gz	YWLSEXNOUYBXIJ-WMZJFQQLSA-N	-2	0	432.273	2.198	50	10		IECARL
O=C([O-])Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21	ZINC000008916608	132298007	/nfs/dbraw/zinc/29/80/07/132298007.db2.gz	KSNIQYHXSOJHPS-VIZOYTHASA-N	-2	0	433.376	2.121	50	10		IECARL
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000020573382	526305100	/nfs/dbraw/zinc/30/51/00/526305100.db2.gz	FVDFGMIRFQVUEI-QIPRVMPFSA-N	-2	0	434.477	2.085	50	10		IECARL
COc1cc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc(OC)c1OC	ZINC000008828392	569477850	/nfs/dbraw/zinc/47/78/50/569477850.db2.gz	XDTXRSLRTGBQNY-AAIQCTMTSA-N	-2	0	441.483	2.232	50	10		IECARL
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000009281247	569518540	/nfs/dbraw/zinc/51/85/40/569518540.db2.gz	GKNKFVYWEIKYKP-FOWTUZBSSA-N	-2	0	439.424	2.019	50	10		IECARL
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Br)cc1	ZINC000001199155	555677959	/nfs/dbraw/zinc/67/79/59/555677959.db2.gz	MTAUYWFSOFYAIF-UHFFFAOYSA-N	-2	0	445.225	2.476	50	10		IECARL
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3ccccc3C(=O)[O-])C2=O)cc1OC	ZINC000009209685	569511550	/nfs/dbraw/zinc/51/15/50/569511550.db2.gz	WLBRNRAIIWNESX-NTCAYCPXSA-N	-2	0	439.424	2.019	50	10		IECARL
CCOc1ccc(N2C(=O)C(=CNc3cc(N)cc(C(=O)[O-])c3)C(=O)[N-]C2=S)cc1	ZINC000008386138	132281153	/nfs/dbraw/zinc/28/11/53/132281153.db2.gz	RNKNRUJSZLFOPH-YBEGLDIGSA-N	-2	0	426.454	2.109	50	10		IECARL
COc1cc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc(OC)c1OC	ZINC000008828393	569477832	/nfs/dbraw/zinc/47/78/32/569477832.db2.gz	XDTXRSLRTGBQNY-GARZTLJTSA-N	-2	0	441.483	2.232	50	10		IECARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000013801677	535658814	/nfs/dbraw/zinc/65/88/14/535658814.db2.gz	LZUFMFPFVCOIQB-YBEGLDIGSA-N	-2	0	440.408	2.428	50	10		IECARL
C[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)C(=O)NCc1ccco1	ZINC000072311893	556591720	/nfs/dbraw/zinc/59/17/20/556591720.db2.gz	FDHLXNWIPFUAMH-GFCCVEGCSA-N	-2	0	449.510	2.282	50	10		IECARL
O=C([O-])CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)[O-])c3ccccc32)SC1=S	ZINC000002696639	569417341	/nfs/dbraw/zinc/41/73/41/569417341.db2.gz	VQTUGMPRAUNMNP-NXVVXOECSA-N	-2	0	434.495	2.334	50	10		IECARL
CCOc1ccc(N2C(=O)C(=CNc3cc(N)cc(C(=O)[O-])c3)C(=O)[N-]C2=S)cc1	ZINC000038176378	569462270	/nfs/dbraw/zinc/46/22/70/569462270.db2.gz	RNKNRUJSZLFOPH-MHWRWJLKSA-N	-2	0	426.454	2.109	50	10		IECARL
O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)c1	ZINC000009934948	132332198	/nfs/dbraw/zinc/33/21/98/132332198.db2.gz	LYNWNQPKHASVRJ-LDADJPATSA-N	-2	0	437.477	2.053	50	10		IECARL
O=C([O-])c1ccc(COc2ccc(Br)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000001135495	568662094	/nfs/dbraw/zinc/66/20/94/568662094.db2.gz	QCBLNAAEEUWGQD-UHFFFAOYSA-N	-2	0	445.225	2.476	50	10		IECARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000008743517	132292425	/nfs/dbraw/zinc/29/24/25/132292425.db2.gz	ZNGKQLTXXYDTNC-MHWRWJLKSA-N	-2	0	440.408	2.428	50	10		IECARL