smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1c2ccccc2/C(=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)C1=O	ZINC000013305934	558529898	/nfs/dbraw/zinc/52/98/98/558529898.db2.gz	DNTNVUFHTFVOQF-AGKQBQDBSA-N	-2	0	406.441	1.552	50	10		HDCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000015276814	558730037	/nfs/dbraw/zinc/73/00/37/558730037.db2.gz	BDJAFODVUOPTJQ-YRNVUSSQSA-N	-2	0	413.342	1.984	50	10		HDCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000016225988	569029992	/nfs/dbraw/zinc/02/99/92/569029992.db2.gz	YOJNWYMMGBNDMV-UHFFFAOYSA-N	-2	0	413.180	1.901	50	10		HDCARL
CC(=O)N1c2ccccc2/C(=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)C1=O	ZINC000001799928	569053409	/nfs/dbraw/zinc/05/34/09/569053409.db2.gz	JMNDUXKAYZWITC-JBEXSADBSA-N	-2	0	420.424	1.079	50	10		HDCARL
O=C([O-])[C@H](Cc1ccc(O)cc1)NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000020567577	526305949	/nfs/dbraw/zinc/30/59/49/526305949.db2.gz	YJGVMEPNWDRSLH-QZFKAFNDSA-N	-2	0	411.439	1.309	50	10		HDCARL
CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000002278177	557333855	/nfs/dbraw/zinc/33/38/55/557333855.db2.gz	WGJZHJYGQJGZSY-BSHRGCEOSA-N	-2	0	420.468	1.798	50	10		HDCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])cc(OC)c3[O-])C2=O)cc1	ZINC000013546371	558537924	/nfs/dbraw/zinc/53/79/24/558537924.db2.gz	ZKFYJEMAPLVOJT-RIYZIHGNSA-N	-2	0	413.342	1.984	50	10		HDCARL
O=C([O-])COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(CCc2ccc(F)cc2)C1=O	ZINC000001156163	568775121	/nfs/dbraw/zinc/77/51/21/568775121.db2.gz	JFXJLGZXFZYGEL-LFIBNONCSA-N	-2	0	412.373	1.994	50	10		HDCARL
COC(=O)c1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000004357024	558445155	/nfs/dbraw/zinc/44/51/55/558445155.db2.gz	WXDNJUSWWNEKBP-LCFDYFRESA-N	-2	0	409.441	1.992	50	10		HDCARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000002308869	132252164	/nfs/dbraw/zinc/25/21/64/132252164.db2.gz	XCJYMSZIGLGSKB-RIYZIHGNSA-N	-2	0	414.345	1.964	50	10		HDCARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-]	ZINC000004723862	132285898	/nfs/dbraw/zinc/28/58/98/132285898.db2.gz	ZEKUJFGZJINHMU-NTEUORMPSA-N	-2	0	412.423	1.990	50	10		HDCARL
CSCC[C@@H](NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O)C(=O)[O-]	ZINC000001868866	132248274	/nfs/dbraw/zinc/24/82/74/132248274.db2.gz	HLDOQWNOZOJFSL-JATZPVMKSA-N	-2	0	413.908	1.768	50	10		HDCARL
O=C([O-])CCn1cc(/C=C2/C(=O)[N-]C(=O)N=C2[O-])c(-c2cc3ccccc3oc2=O)n1	ZINC000020149229	558340098	/nfs/dbraw/zinc/34/00/98/558340098.db2.gz	MROSBBKQPGBNQB-UHFFFAOYSA-N	-3	0	422.353	1.721	50	10		HDCARL
COCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H](CC(=O)[O-])c2ccc(Cl)cc2)C1=O	ZINC000020623756	558394436	/nfs/dbraw/zinc/39/44/36/558394436.db2.gz	VCFFPLLZUVVTLQ-WDGDVPDHSA-N	-2	0	423.853	1.487	50	10		HDCARL
CN1c2ccccc2/C(=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)C1=O	ZINC000002451253	569320495	/nfs/dbraw/zinc/32/04/95/569320495.db2.gz	DNTNVUFHTFVOQF-LRZCVGBLSA-N	-2	0	406.441	1.552	50	10		HDCARL
CC(=O)N1c2ccccc2/C(=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)C1=O	ZINC000001799925	569053395	/nfs/dbraw/zinc/05/33/95/569053395.db2.gz	JMNDUXKAYZWITC-AGKQBQDBSA-N	-2	0	420.424	1.079	50	10		HDCARL
CC1=NN(c2nnn[n-]2)C(=O)C1=Cc1ccc(-c2ccc(S(=O)(=O)[O-])cc2)o1	ZINC000044400073	520898900	/nfs/dbraw/zinc/89/89/00/520898900.db2.gz	ZCVWVVPNNARZOV-JYRVWZFOSA-N	-2	0	400.376	1.513	50	10		HDCARL
CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000002278179	557333875	/nfs/dbraw/zinc/33/38/75/557333875.db2.gz	WGJZHJYGQJGZSY-NXXVSJRMSA-N	-2	0	420.468	1.798	50	10		HDCARL
CN1c2ccccc2/C(=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)C1=O	ZINC000013305937	558529889	/nfs/dbraw/zinc/52/98/89/558529889.db2.gz	DNTNVUFHTFVOQF-JBEXSADBSA-N	-2	0	406.441	1.552	50	10		HDCARL
O=C([O-])CCNC(=O)c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1	ZINC000019079936	568752734	/nfs/dbraw/zinc/75/27/34/568752734.db2.gz	KWHYMXJQORVHJF-UHFFFAOYSA-N	-2	0	406.445	1.697	50	10		HDCARL
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000020567576	527648461	/nfs/dbraw/zinc/64/84/61/527648461.db2.gz	YJGVMEPNWDRSLH-UVQBRAAOSA-N	-2	0	411.439	1.309	50	10		HDCARL
O=C([O-])CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)[O-])c3ccccc32)SC1=S	ZINC000001891315	557294209	/nfs/dbraw/zinc/29/42/09/557294209.db2.gz	DDHULUGLYLPFHQ-YPKPFQOOSA-N	-2	0	406.441	1.554	50	10		HDCARL
CN1c2ccccc2/C(=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)C1=O	ZINC000002451249	569320527	/nfs/dbraw/zinc/32/05/27/569320527.db2.gz	DNTNVUFHTFVOQF-ZFEMDRMUSA-N	-2	0	406.441	1.552	50	10		HDCARL
Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000002971445	557432828	/nfs/dbraw/zinc/43/28/28/557432828.db2.gz	BKWHPZHBDAHKRZ-UHFFFAOYSA-N	-2	0	413.411	1.405	50	10		HDCARL
CSCC[C@H](NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O)C(=O)[O-]	ZINC000020463860	558373785	/nfs/dbraw/zinc/37/37/85/558373785.db2.gz	HLDOQWNOZOJFSL-OBIHZWKSSA-N	-2	0	413.908	1.768	50	10		HDCARL
COCCCN1C(=O)[N-]C(=O)C(=CNC[C@H](CC(=O)[O-])c2ccc(Cl)cc2)C1=O	ZINC000020623759	558394322	/nfs/dbraw/zinc/39/43/22/558394322.db2.gz	VCFFPLLZUVVTLQ-JMRXEAOASA-N	-2	0	423.853	1.487	50	10		HDCARL
O=C([O-])COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000004703255	132283807	/nfs/dbraw/zinc/28/38/07/132283807.db2.gz	WIYRPSACFFMPBW-NTUHNPAUSA-N	-2	0	410.338	1.545	50	10		HDCARL
COC(=O)c1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000004357027	558445153	/nfs/dbraw/zinc/44/51/53/558445153.db2.gz	WXDNJUSWWNEKBP-HQQGHWSLSA-N	-2	0	409.441	1.992	50	10		HDCARL
O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)cc1	ZINC000002287192	569364658	/nfs/dbraw/zinc/36/46/58/569364658.db2.gz	UDXGQNHQRSCBFQ-GZTJUZNOSA-N	-2	0	412.373	1.994	50	10		HDCARL
C[C@@H](Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1)C(=O)[O-]	ZINC000012381028	132359210	/nfs/dbraw/zinc/35/92/10/132359210.db2.gz	HSNFDVHQWJDGPX-SHLUWWQESA-N	-2	0	424.365	1.934	50	10		HDCARL
O=C1c2c([O-])c([N+](=O)[O-])cc([N+](=O)[O-])c2C(=O)c2c1c([O-])c([N+](=O)[O-])cc2[N+](=O)[O-]	ZINC000038140835	558810995	/nfs/dbraw/zinc/81/09/95/558810995.db2.gz	YYOOOMNEONKALI-UHFFFAOYSA-N	-2	0	420.202	1.506	50	10	in-vitro	HDCARL
O=C([O-])CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)[O-])c3ccccc32)SC1=S	ZINC000001891313	569057060	/nfs/dbraw/zinc/05/70/60/569057060.db2.gz	DDHULUGLYLPFHQ-BUHFOSPRSA-N	-2	0	406.441	1.554	50	10		HDCARL