smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000005178572	204195989	/nfs/dbraw/zinc/19/59/89/204195989.db2.gz	AFKIJTNJGQPRIV-VNKGSWCUSA-N	-2	0	365.432	2.695	50	10		FFCARL
Cc1cc(/N=N/c2nccs2)c(C(=O)[O-])cc1NCS(=O)(=O)[O-]	ZINC000101146674	508240792	/nfs/dbraw/zinc/24/07/92/508240792.db2.gz	ZIDGWNWSQFOYHF-FOCLMDBBSA-N	-2	0	356.385	2.822	50	10		FFCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1	ZINC000015722934	507056525	/nfs/dbraw/zinc/05/65/25/507056525.db2.gz	XIYSVWVNIXUXMI-GDNBJRDFSA-N	-2	0	366.329	2.657	50	10		FFCARL
CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000096431514	968891189	/nfs/dbraw/zinc/89/11/89/968891189.db2.gz	ZPDFOHDCGABSDT-AUWJEWJLSA-N	-2	0	367.317	2.805	50	10		FFCARL
Cc1cc(C)c([N-]S(=O)(=O)c2cccc3nsnc32)c(C(=O)[O-])c1	ZINC000058266977	507397223	/nfs/dbraw/zinc/39/72/23/507397223.db2.gz	SNLNRANGZVXNFF-UHFFFAOYSA-N	-2	0	363.420	2.807	50	10		FFCARL
Cc1ccccc1/C=C1\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C1=O	ZINC000004356753	206176063	/nfs/dbraw/zinc/17/60/63/206176063.db2.gz	LIQICRUPUCEYTG-HQQGHWSLSA-N	-2	0	365.432	2.514	50	10		FFCARL
CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(O)c(C(=O)[O-])c1	ZINC000101125177	570817320	/nfs/dbraw/zinc/81/73/20/570817320.db2.gz	NNROEYFGOFDXOH-OQLLNIDSSA-N	-2	0	355.325	2.948	50	10		FFCARL
CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S	ZINC000006884334	207175165	/nfs/dbraw/zinc/17/51/65/207175165.db2.gz	BRBJMKOZCKNMHK-SEVUFMINSA-N	-2	0	365.432	2.695	50	10		FFCARL
Cc1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000015837260	507063377	/nfs/dbraw/zinc/06/33/77/507063377.db2.gz	OACGSVHLTRIBPK-OQLLNIDSSA-N	-2	0	367.361	2.724	50	10		FFCARL
O=C([O-])COc1ccccc1C=C1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O	ZINC000001262072	506256026	/nfs/dbraw/zinc/25/60/26/506256026.db2.gz	CYNICUQWJDHKDB-UVTDQMKNSA-N	-2	0	372.377	2.785	50	10		FFCARL
Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1Cl	ZINC000022108423	507278643	/nfs/dbraw/zinc/27/86/43/507278643.db2.gz	XRODALWPPVLWDX-SDQBBNPISA-N	-2	0	373.752	2.724	50	10		FFCARL
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000020034884	211265576	/nfs/dbraw/zinc/26/55/76/211265576.db2.gz	JYGJUZCGJWQTKR-UHFFFAOYSA-N	-2	0	367.361	2.690	50	10		FFCARL
CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000001806878	506269220	/nfs/dbraw/zinc/26/92/20/506269220.db2.gz	AFKIJTNJGQPRIV-RDQDRAATSA-N	-2	0	365.432	2.695	50	10		FFCARL
Cc1ccccc1/C=C1/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C1=O	ZINC000027530431	507661856	/nfs/dbraw/zinc/66/18/56/507661856.db2.gz	LIQICRUPUCEYTG-OYGDSYQHSA-N	-2	0	365.432	2.514	50	10		FFCARL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1Cl	ZINC000040158021	506477514	/nfs/dbraw/zinc/47/75/14/506477514.db2.gz	PRBOKUPIESYTMH-UHFFFAOYSA-N	-2	0	369.811	2.844	50	10		FFCARL
Cc1ccccc1/C=C1/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C1=O	ZINC000027530430	211464713	/nfs/dbraw/zinc/46/47/13/211464713.db2.gz	LIQICRUPUCEYTG-SERMCNLOSA-N	-2	0	365.432	2.514	50	10		FFCARL
O=C([O-])COc1cccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c1	ZINC000027522769	507662216	/nfs/dbraw/zinc/66/22/16/507662216.db2.gz	SJUMQJDIMODIMF-GDNBJRDFSA-N	-2	0	366.329	2.657	50	10		FFCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OC(=O)[O-])c3)C2=O)cc1	ZINC000004704233	506389722	/nfs/dbraw/zinc/38/97/22/506389722.db2.gz	SDHIXCDUIMYOPA-GDNBJRDFSA-N	-2	0	366.329	2.718	50	10		FFCARL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C(=O)[O-])cc3)C2=O)c1	ZINC000022170628	507281444	/nfs/dbraw/zinc/28/14/44/507281444.db2.gz	REEFZOZNVZTUQC-MHWRWJLKSA-N	-2	0	364.357	2.668	50	10		FFCARL
O=C([O-])c1cc(NC2=NC(=O)C(=Cc3ccco3)S2)cc(C(=O)[O-])c1	ZINC000039869932	506454400	/nfs/dbraw/zinc/45/44/00/506454400.db2.gz	UCFIYDZLAYAORV-KPKJPENVSA-N	-2	0	358.331	2.758	50	10		FFCARL
O=C([O-])CN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2[O-])SC1=S	ZINC000001193548	219387504	/nfs/dbraw/zinc/38/75/04/219387504.db2.gz	QKXZSOYXAMWPPT-KRXBUXKQSA-N	-2	0	364.231	2.985	50	10		FFCARL
Cc1ccccc1/C=C1\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C1=O	ZINC000004356751	506373519	/nfs/dbraw/zinc/37/35/19/506373519.db2.gz	LIQICRUPUCEYTG-LCFDYFRESA-N	-2	0	365.432	2.514	50	10		FFCARL
COC(=O)c1sc(SCC(=O)[O-])c(NC(=O)c2ccccc2)c1[O-]	ZINC000041155025	506493655	/nfs/dbraw/zinc/49/36/55/506493655.db2.gz	UDZLBTBPXOUGJB-UHFFFAOYSA-N	-2	0	367.404	2.669	50	10		FFCARL
Cc1ccsc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000004746552	506392998	/nfs/dbraw/zinc/39/29/98/506392998.db2.gz	XPWVXQODESGZME-XYOKQWHBSA-N	-2	0	372.427	2.586	50	10		FFCARL
O=C([O-])c1cc(NC2=NC(=O)C(=Cc3cccnc3)S2)cc(C(=O)[O-])c1	ZINC000016928407	507109551	/nfs/dbraw/zinc/10/95/51/507109551.db2.gz	LROIBNKBYONOHV-PQMHYQBVSA-N	-2	0	369.358	2.560	50	10		FFCARL
O=C([O-])c1ccc(COc2ccccc2C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000008739011	204342709	/nfs/dbraw/zinc/34/27/09/204342709.db2.gz	FOGNEXKETPZQIP-UHFFFAOYSA-N	-2	0	366.329	2.554	50	10		FFCARL
Cc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)s1	ZINC000013752060	506955974	/nfs/dbraw/zinc/95/59/74/506955974.db2.gz	MBFVAYNTFXKXKZ-JYRVWZFOSA-N	-2	0	356.359	2.626	50	10		FFCARL
O=C([O-])c1cc(NN=Nc2cccc(S(=O)(=O)[O-])c2)cc([N+](=O)[O-])c1	ZINC000018126608	507140904	/nfs/dbraw/zinc/14/09/04/507140904.db2.gz	VCGONBIWYJBEHK-UHFFFAOYSA-N	-2	0	366.311	2.651	50	10		FFCARL
O=S(=O)([N-]c1ccc([O-])c(Sc2nc[nH]n2)c1)c1cccs1	ZINC000006270540	207136043	/nfs/dbraw/zinc/13/60/43/207136043.db2.gz	DCXBQAWGHDTMSZ-UHFFFAOYSA-N	-2	0	354.438	2.524	50	10		FFCARL
CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S	ZINC000006884182	207174729	/nfs/dbraw/zinc/17/47/29/207174729.db2.gz	BRBJMKOZCKNMHK-RDQDRAATSA-N	-2	0	365.432	2.695	50	10		FFCARL
CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000001806880	209391370	/nfs/dbraw/zinc/39/13/70/209391370.db2.gz	AFKIJTNJGQPRIV-SEVUFMINSA-N	-2	0	365.432	2.695	50	10		FFCARL
Cc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000002568459	206920956	/nfs/dbraw/zinc/92/09/56/206920956.db2.gz	WVYOALOYOODTMW-SERMCNLOSA-N	-2	0	365.432	2.514	50	10		FFCARL
CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000005481931	207101754	/nfs/dbraw/zinc/10/17/54/207101754.db2.gz	AFKIJTNJGQPRIV-YTRUQHMWSA-N	-2	0	365.432	2.695	50	10		FFCARL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C(=O)[O-])cc3)C2=O)c1	ZINC000004704494	506389247	/nfs/dbraw/zinc/38/92/47/506389247.db2.gz	REEFZOZNVZTUQC-YBEGLDIGSA-N	-2	0	364.357	2.668	50	10		FFCARL
Cc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c(C)n1-c1ccccc1	ZINC000009010313	506677091	/nfs/dbraw/zinc/67/70/91/506677091.db2.gz	YETZHKJFQFHIOR-HJWRWDBZSA-N	-2	0	352.350	2.962	50	10		FFCARL
CCc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000225577229	509378719	/nfs/dbraw/zinc/37/87/19/509378719.db2.gz	KLBJHAXRUSYPAM-UHFFFAOYSA-N	-2	0	363.420	2.753	50	10		FFCARL
Cc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000023550130	211391612	/nfs/dbraw/zinc/39/16/12/211391612.db2.gz	WVYOALOYOODTMW-OYGDSYQHSA-N	-2	0	365.432	2.514	50	10		FFCARL
Cc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000003072396	506309191	/nfs/dbraw/zinc/30/91/91/506309191.db2.gz	WVYOALOYOODTMW-HQQGHWSLSA-N	-2	0	365.432	2.514	50	10		FFCARL
O=C([O-])CCNC(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1	ZINC000003952881	506353116	/nfs/dbraw/zinc/35/31/16/506353116.db2.gz	IPOKCKJONYRRHP-FMQUCBEESA-N	-2	0	357.322	2.710	50	10	fda	FFCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1S(=O)(=O)[O-]	ZINC000100244820	222239853	/nfs/dbraw/zinc/23/98/53/222239853.db2.gz	MPYKTAKYPNUACE-HEWTWTGNSA-N	-2	0	358.379	2.808	50	10		FFCARL
COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C(=O)[O-])cc3)C2=O)c1	ZINC000009042807	210251032	/nfs/dbraw/zinc/25/10/32/210251032.db2.gz	NMXUZBJHFNVAKJ-OQLLNIDSSA-N	-2	0	366.329	2.900	50	10		FFCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1S(=O)(=O)[O-]	ZINC000100244812	222239266	/nfs/dbraw/zinc/23/92/66/222239266.db2.gz	MPYKTAKYPNUACE-ZDBRSUKYSA-N	-2	0	358.379	2.808	50	10		FFCARL
O=C([O-])c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000000754758	219318652	/nfs/dbraw/zinc/31/86/52/219318652.db2.gz	NAGCNIXZISTDLA-UHFFFAOYSA-N	-2	0	369.811	2.844	50	10		FFCARL
Cc1ccc(-c2nn(CCC(=O)[O-])cc2C=C2SC(=S)NC2=O)cc1	ZINC000012377796	506856318	/nfs/dbraw/zinc/85/63/18/506856318.db2.gz	QCXOXVJGRAHISU-JYRVWZFOSA-N	-2	0	373.459	2.822	50	10		FFCARL
Cc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000016661692	220189578	/nfs/dbraw/zinc/18/95/78/220189578.db2.gz	WVYOALOYOODTMW-LCFDYFRESA-N	-2	0	365.432	2.514	50	10		FFCARL
Cc1cc(C=C2NC(=O)[N-]C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000020344738	220323716	/nfs/dbraw/zinc/32/37/16/220323716.db2.gz	PLUODFJEVWRTQP-VGOFMYFVSA-N	-3	0	369.333	2.511	50	10		FFCARL
O=C([O-])CCn1cc(C=C2SC(=S)NC2=O)c(-c2ccccc2)n1	ZINC000003270898	727774621	/nfs/dbraw/zinc/77/46/21/727774621.db2.gz	DQPAROZMMGNIBJ-XYOKQWHBSA-N	-2	0	359.432	2.514	50	10		FFCARL
Cc1cccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)c1	ZINC000004356778	506372930	/nfs/dbraw/zinc/37/29/30/506372930.db2.gz	RVBBZYPHXKOEGM-HQQGHWSLSA-N	-2	0	365.432	2.514	50	10		FFCARL
Cc1cccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)c1	ZINC000004356775	219569108	/nfs/dbraw/zinc/56/91/08/219569108.db2.gz	RVBBZYPHXKOEGM-LCFDYFRESA-N	-2	0	365.432	2.514	50	10		FFCARL