smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2=O)cc1	ZINC000020572186	524392017	/nfs/dbraw/zinc/39/20/17/524392017.db2.gz	UALCIRISIPAAGQ-XYSGSMRZSA-N	-2	0	448.435	1.929	50	10		IDCARL
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCC(=O)[O-]	ZINC000013802110	556310852	/nfs/dbraw/zinc/31/08/52/556310852.db2.gz	AYBKOEILJPRIMB-UHFFFAOYSA-N	-2	0	446.153	1.353	50	10		IDCARL
O=C([O-])COc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000002228740	555760274	/nfs/dbraw/zinc/76/02/74/555760274.db2.gz	RBMZBSFQWRDTEL-UHFFFAOYSA-N	-2	0	448.023	1.424	50	10		IDCARL
O=C([O-])CCn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(-c2ccc(Br)cc2)n1	ZINC000008829838	556225163	/nfs/dbraw/zinc/22/51/63/556225163.db2.gz	WJTRPDBFQYZKSK-UHFFFAOYSA-N	-2	0	433.218	1.537	50	10		IDCARL
COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000013899208	556330919	/nfs/dbraw/zinc/33/09/19/556330919.db2.gz	JCBDXPZTTDQDGK-DHDCSXOGSA-N	-2	0	426.381	1.407	50	10		IDCARL
COc1cc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)ccc1OCC(=O)[O-]	ZINC000016248020	556593955	/nfs/dbraw/zinc/59/39/55/556593955.db2.gz	OGRWZMVXPXQEOS-IWKZGAEBSA-N	-3	0	441.439	1.288	50	10		IDCARL
CC(C)c1ccc(N2C(=O)C(=CN[C@H](Cc3c[nH]cn3)C(=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000020358693	557011770	/nfs/dbraw/zinc/01/17/70/557011770.db2.gz	KTAFVAYRGTYUSS-HTRKUNOGSA-N	-2	0	427.486	1.450	50	10		IDCARL
COc1cc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc(OC)c1OC	ZINC000002417911	569301637	/nfs/dbraw/zinc/30/16/37/569301637.db2.gz	XEHCRUZLJFONHM-TXEUWIOXSA-N	-2	0	427.456	1.842	50	10		IDCARL
COc1cc2c(cc1/C=C1\C(=O)[N-]C(=S)N(c3cccc(C(=O)[O-])c3)C1=O)OCO2	ZINC000012393144	522996693	/nfs/dbraw/zinc/99/66/93/522996693.db2.gz	FMNWOWMCFBCYFH-AWNIVKPZSA-N	-2	0	426.406	1.953	50	10		IDCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2=O)cc1	ZINC000020572184	524393405	/nfs/dbraw/zinc/39/34/05/524393405.db2.gz	UALCIRISIPAAGQ-WPNIOXTASA-N	-2	0	448.435	1.929	50	10		IDCARL
CC(C)c1ccc(N2C(=O)C(=CN[C@@H](Cc3c[nH]cn3)C(=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000020358691	557011787	/nfs/dbraw/zinc/01/17/87/557011787.db2.gz	KTAFVAYRGTYUSS-LRQZKABGSA-N	-2	0	427.486	1.450	50	10		IDCARL
CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000006600555	557122736	/nfs/dbraw/zinc/12/27/36/557122736.db2.gz	YRWWAAIPSFROAD-MHWRWJLKSA-N	-2	0	440.408	1.797	50	10		IDCARL
COc1ccccc1[N-]S(=O)(=O)c1cc(NC=C2C(=O)[N-]C(=O)NC2=O)ccc1C	ZINC000009439644	569535069	/nfs/dbraw/zinc/53/50/69/569535069.db2.gz	YHLULSHXWAPGFN-UHFFFAOYSA-N	-2	0	430.442	1.466	50	10		IDCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@@H](Cc3ccc(O)cc3)C(=O)[O-])C2=O)cc1	ZINC000020572203	524391589	/nfs/dbraw/zinc/39/15/89/524391589.db2.gz	BXEKVTURIPOCBA-NIFLVVHWSA-N	-2	0	425.397	1.153	50	10		IDCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@H](Cc3ccc(O)cc3)C(=O)[O-])C2=O)cc1	ZINC000020572205	524392311	/nfs/dbraw/zinc/39/23/11/524392311.db2.gz	BXEKVTURIPOCBA-ZFOVBUMHSA-N	-2	0	425.397	1.153	50	10		IDCARL
COc1cccc(N2C(=O)[N-]C(=O)C(=CN[C@H](Cc3ccc(O)cc3)C(=O)[O-])C2=O)c1	ZINC000020572199	526139700	/nfs/dbraw/zinc/13/97/00/526139700.db2.gz	RIRYJEUYCFJRRE-ZFOVBUMHSA-N	-2	0	425.397	1.153	50	10		IDCARL
CC(C)c1ccc(N2C(=O)C(=CN[C@@H](CC[S@](C)=O)C(=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000020392631	557012727	/nfs/dbraw/zinc/01/27/27/557012727.db2.gz	TXDABDCBXDIXON-GANDQZCFSA-N	-2	0	437.543	1.253	50	10		IDCARL
CC(C)c1ccc(N2C(=O)C(=CN[C@H](CC[S@@](C)=O)C(=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000020392628	557012815	/nfs/dbraw/zinc/01/28/15/557012815.db2.gz	TXDABDCBXDIXON-SJOODYTMSA-N	-2	0	437.543	1.253	50	10		IDCARL
COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)c1O	ZINC000245296618	568914311	/nfs/dbraw/zinc/91/43/11/568914311.db2.gz	MQAPAQVQATVFKC-UGUYLWEFSA-N	-2	0	426.381	1.002	50	10		IDCARL
O=C([O-])CNC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000009061020	132301658	/nfs/dbraw/zinc/30/16/58/132301658.db2.gz	WTTQXSFMOZLRMP-DHDCSXOGSA-N	-2	0	442.815	1.733	50	10		IDCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000100731522	557272679	/nfs/dbraw/zinc/27/26/79/557272679.db2.gz	FSWYWBTYCIONRZ-VGVSSDJJSA-N	-2	0	432.392	1.963	50	10		IDCARL
COc1cccc(N2C(=O)[N-]C(=O)C(=CN[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2=O)c1	ZINC000020567470	526140316	/nfs/dbraw/zinc/14/03/16/526140316.db2.gz	LINQDGCAGKLZGE-XYSGSMRZSA-N	-2	0	448.435	1.929	50	10		IDCARL
COc1cc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)ccc1OCC(=O)[O-]	ZINC000016248022	556593986	/nfs/dbraw/zinc/59/39/86/556593986.db2.gz	OGRWZMVXPXQEOS-UKWOQQOSSA-N	-3	0	441.439	1.288	50	10		IDCARL
COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)c1O	ZINC000245296616	568914292	/nfs/dbraw/zinc/91/42/92/568914292.db2.gz	MQAPAQVQATVFKC-FZKCQIBNSA-N	-2	0	426.381	1.002	50	10		IDCARL
COc1cccc(N2C(=O)[N-]C(=O)C(=CN[C@@H](Cc3ccc(O)cc3)C(=O)[O-])C2=O)c1	ZINC000020572197	526139930	/nfs/dbraw/zinc/13/99/30/526139930.db2.gz	RIRYJEUYCFJRRE-NIFLVVHWSA-N	-2	0	425.397	1.153	50	10		IDCARL
O=C([O-])CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)[O-])C2=O)SC1=S	ZINC000001909699	555724113	/nfs/dbraw/zinc/72/41/13/555724113.db2.gz	GCBYEDXRLZYHIE-MDZDMXLPSA-N	-2	0	434.542	1.648	50	10		IDCARL
COc1cc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc(OC)c1OC	ZINC000002417913	569301589	/nfs/dbraw/zinc/30/15/89/569301589.db2.gz	XEHCRUZLJFONHM-DKBJHAQFSA-N	-2	0	427.456	1.842	50	10		IDCARL
O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)o3)C(=O)[N-]C2=S)cc1	ZINC000009323880	132313826	/nfs/dbraw/zinc/31/38/26/132313826.db2.gz	AGALQVUDMSBVCS-PTNGSMBKSA-N	-2	0	427.438	1.646	50	10		IDCARL
COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000002899978	536658239	/nfs/dbraw/zinc/65/82/39/536658239.db2.gz	MZEGRCMHVMPCJT-OQLLNIDSSA-N	-2	0	442.449	1.999	50	10		IDCARL
O=C([O-])CN1C(=O)/C(=C2\Sc3ccccc3N2CCCS(=O)(=O)[O-])SC1=S	ZINC000002072492	556798116	/nfs/dbraw/zinc/79/81/16/556798116.db2.gz	WIJGQRQJXZNHFY-WYMLVPIESA-N	-2	0	446.553	1.991	50	10		IDCARL
CC(C)c1ccc(N2C(=O)C(=CN[C@H](CC[S@](C)=O)C(=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000020392634	557012621	/nfs/dbraw/zinc/01/26/21/557012621.db2.gz	TXDABDCBXDIXON-VSLQKHFISA-N	-2	0	437.543	1.253	50	10		IDCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000100221820	557248931	/nfs/dbraw/zinc/24/89/31/557248931.db2.gz	FSWYWBTYCIONRZ-HEUOVEHFSA-N	-2	0	432.392	1.963	50	10		IDCARL
CC(C)c1ccc(N2C(=O)C(=CN[C@@H](CC[S@@](C)=O)C(=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000020392625	557012800	/nfs/dbraw/zinc/01/28/00/557012800.db2.gz	TXDABDCBXDIXON-YKSYMFDYSA-N	-2	0	437.543	1.253	50	10		IDCARL
O=C([O-])CCn1cc(/C=C2/C(=O)[N-]C(=S)N=C2[O-])c(-c2cc3ccccc3oc2=O)n1	ZINC000020138087	556576652	/nfs/dbraw/zinc/57/66/52/556576652.db2.gz	LJKVWAWDRLURJW-UHFFFAOYSA-N	-3	0	438.421	1.886	50	10		IDCARL
COc1cccc(N2C(=O)[N-]C(=O)C(=CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2=O)c1	ZINC000020567468	526140463	/nfs/dbraw/zinc/14/04/63/526140463.db2.gz	LINQDGCAGKLZGE-WPNIOXTASA-N	-2	0	448.435	1.929	50	10		IDCARL
Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000002248247	556067903	/nfs/dbraw/zinc/06/79/03/556067903.db2.gz	AXZVLGVFVNRZQO-UHFFFAOYSA-N	-2	0	425.397	1.924	50	10		IDCARL