smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccc(F)cc1)NO	ZINC000013808303	563008749	/nfs/dbraw/zinc/00/87/49/563008749.db2.gz	DMOIDCGAIGWXGJ-UHFFFAOYSA-N	-1	1	426.382	1.344	1	30		IDEFMM
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C([O-])=NS(=O)(=O)c1ccc(F)cc1)NO	ZINC000013808303	563008751	/nfs/dbraw/zinc/00/87/51/563008751.db2.gz	DMOIDCGAIGWXGJ-UHFFFAOYSA-N	-1	1	426.382	1.344	1	30		IDEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1	ZINC000013863196	563013277	/nfs/dbraw/zinc/01/32/77/563013277.db2.gz	VAUNMPCWUSQTEF-ZDUSSCGKSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccc(S(=O)(=O)N=C([O-])N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1	ZINC000013863196	563013278	/nfs/dbraw/zinc/01/32/78/563013278.db2.gz	VAUNMPCWUSQTEF-ZDUSSCGKSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N(Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1	ZINC000026377795	563031242	/nfs/dbraw/zinc/03/12/42/563031242.db2.gz	VAUNMPCWUSQTEF-CYBMUJFWSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccc(S(=O)(=O)N=C([O-])N(Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1	ZINC000026377795	563031243	/nfs/dbraw/zinc/03/12/43/563031243.db2.gz	VAUNMPCWUSQTEF-CYBMUJFWSA-N	-1	1	436.446	1.902	1	30		IDEFMM
CN(Cc1nc2ccc(C#N)cc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026936160	563037917	/nfs/dbraw/zinc/03/79/17/563037917.db2.gz	NDPGOABTWKUHRI-IBGZPJMESA-N	-1	1	446.467	1.934	1	30		IDEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NO)cc1	ZINC000027557798	563043910	/nfs/dbraw/zinc/04/39/10/563043910.db2.gz	NWTQEUSZMZMUOO-ZDUSSCGKSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccc(S(=O)(=O)N=C([O-])N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NO)cc1	ZINC000027557798	563043911	/nfs/dbraw/zinc/04/39/11/563043911.db2.gz	NWTQEUSZMZMUOO-ZDUSSCGKSA-N	-1	1	436.446	1.902	1	30		IDEFMM
O=C([O-])c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/O)nn4)CC3)c(F)cc2c1=O	ZINC000049050008	563136761	/nfs/dbraw/zinc/13/67/61/563136761.db2.gz	CSHFQKPLSHXTPD-GZIVZEMBSA-N	-1	1	441.423	1.810	1	30		IDEFMM
CC(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N=C([O-])Nc2nccc(C)n2)c1	ZINC000073276666	563171640	/nfs/dbraw/zinc/17/16/40/563171640.db2.gz	HWDFSKHVKRDGPA-UHFFFAOYSA-N	-1	1	441.853	1.655	1	30		IDEFMM
CC(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]C(=O)Nc2nccc(C)n2)c1	ZINC000073276666	563171641	/nfs/dbraw/zinc/17/16/41/563171641.db2.gz	HWDFSKHVKRDGPA-UHFFFAOYSA-N	-1	1	441.853	1.655	1	30		IDEFMM
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000026295570	563030935	/nfs/dbraw/zinc/03/09/35/563030935.db2.gz	NUTJQKBHBFIEQH-LLVKDONJSA-N	-1	1	440.409	1.733	1	30		IDEFMM
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000026295570	563030936	/nfs/dbraw/zinc/03/09/36/563030936.db2.gz	NUTJQKBHBFIEQH-LLVKDONJSA-N	-1	1	440.409	1.733	1	30		IDEFMM
CCSc1nc2ccccn2c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000034292232	563086030	/nfs/dbraw/zinc/08/60/30/563086030.db2.gz	FTRMZALBLAUNBT-UHFFFAOYSA-N	-1	1	438.491	1.968	1	30		IDEFMM
CCSc1nc2ccccn2c1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000034292232	563086031	/nfs/dbraw/zinc/08/60/31/563086031.db2.gz	FTRMZALBLAUNBT-UHFFFAOYSA-N	-1	1	438.491	1.968	1	30		IDEFMM
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)NO	ZINC000013808305	563008701	/nfs/dbraw/zinc/00/87/01/563008701.db2.gz	YRUNEWMUGNJMAR-UHFFFAOYSA-N	-1	1	442.837	1.859	1	30		IDEFMM
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C([O-])=NS(=O)(=O)c1ccc(Cl)cc1)NO	ZINC000013808305	563008702	/nfs/dbraw/zinc/00/87/02/563008702.db2.gz	YRUNEWMUGNJMAR-UHFFFAOYSA-N	-1	1	442.837	1.859	1	30		IDEFMM
O=c1[nH]c2cc(Cl)c(Cl)cc2n(NC([O-])=NS(=O)(=O)c2ccccc2)c1=O	ZINC000026577516	563033870	/nfs/dbraw/zinc/03/38/70/563033870.db2.gz	JRULULWINHGVCR-UHFFFAOYSA-N	-1	1	429.241	1.843	1	30		IDEFMM
O=C([N-]S(=O)(=O)c1ccccc1)Nn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21	ZINC000026577516	563033872	/nfs/dbraw/zinc/03/38/72/563033872.db2.gz	JRULULWINHGVCR-UHFFFAOYSA-N	-1	1	429.241	1.843	1	30		IDEFMM
O=c1[nH]c2cc([N+](=O)[O-])ccc2n(NC([O-])=NS(=O)(=O)c2ccc(Cl)cc2)c1=O	ZINC000026640295	563034391	/nfs/dbraw/zinc/03/43/91/563034391.db2.gz	ZIXOBOCUUYJPHY-UHFFFAOYSA-N	-1	1	439.793	1.098	1	30		IDEFMM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])ccc21	ZINC000026640295	563034392	/nfs/dbraw/zinc/03/43/92/563034392.db2.gz	ZIXOBOCUUYJPHY-UHFFFAOYSA-N	-1	1	439.793	1.098	1	30		IDEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@@H](COC(C)=O)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027106102	563039905	/nfs/dbraw/zinc/03/99/05/563039905.db2.gz	GMBVTIQVVNBGCC-AYIJCJCZSA-N	-1	1	437.478	1.004	1	30		IDEFMM
Cc1ccccc1S(=O)(=O)[N-]C(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)NO	ZINC000027557069	563043852	/nfs/dbraw/zinc/04/38/52/563043852.db2.gz	DFFQNYHGFUEGBO-ZDUSSCGKSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccccc1S(=O)(=O)N=C([O-])N(Cc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)NO	ZINC000027557069	563043854	/nfs/dbraw/zinc/04/38/54/563043854.db2.gz	DFFQNYHGFUEGBO-ZDUSSCGKSA-N	-1	1	436.446	1.902	1	30		IDEFMM
CCOC(=O)[N-]C(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@H]2O[C@H]2CC(C)C)[C@@H]1OC	ZINC000026832944	563037289	/nfs/dbraw/zinc/03/72/89/563037289.db2.gz	AFOCVGXBWOEVIU-OQYDBWMMSA-N	-1	1	447.481	1.307	1	30		IDEFMM
CCOC(=O)[N-]C(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@@H]2CC(C)C)[C@@H]1OC	ZINC000026832940	563037259	/nfs/dbraw/zinc/03/72/59/563037259.db2.gz	AFOCVGXBWOEVIU-HZWIUQJVSA-N	-1	1	447.481	1.307	1	30		IDEFMM
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000027558452	563044011	/nfs/dbraw/zinc/04/40/11/563044011.db2.gz	MHFVXUULOUVJMG-NSHDSACASA-N	-1	1	440.409	1.733	1	30		IDEFMM
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000027558452	563044012	/nfs/dbraw/zinc/04/40/12/563044012.db2.gz	MHFVXUULOUVJMG-NSHDSACASA-N	-1	1	440.409	1.733	1	30		IDEFMM
N#Cc1cccnc1N1CCC(Oc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2F)CC1	ZINC000095576364	563185894	/nfs/dbraw/zinc/18/58/94/563185894.db2.gz	JHNJKQVWDPFICI-UHFFFAOYSA-N	-1	1	435.415	1.890	1	30		IDEFMM
N#Cc1cccnc1N1CCC(Oc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2F)CC1	ZINC000095576364	563185896	/nfs/dbraw/zinc/18/58/96/563185896.db2.gz	JHNJKQVWDPFICI-UHFFFAOYSA-N	-1	1	435.415	1.890	1	30		IDEFMM
C=C(C)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059587616	291318598	/nfs/dbraw/zinc/31/85/98/291318598.db2.gz	CAJCEJBCFVESEX-LHGONGGSSA-N	-1	1	442.420	1.634	1	30	biogenic,in-vitro	IDEFMM
C=C(C)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059587616	291318601	/nfs/dbraw/zinc/31/86/01/291318601.db2.gz	CAJCEJBCFVESEX-LHGONGGSSA-N	-1	1	442.420	1.634	1	30	biogenic,in-vitro	IDEFMM
CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1NC1CC1	ZINC000028708623	563062279	/nfs/dbraw/zinc/06/22/79/563062279.db2.gz	NVTCDXBSFFMANM-XUANBZSPSA-N	-1	1	429.452	1.902	1	30		IDEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](COC(C)=O)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027106105	563039913	/nfs/dbraw/zinc/03/99/13/563039913.db2.gz	GMBVTIQVVNBGCC-SDBHATRESA-N	-1	1	437.478	1.004	1	30		IDEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)cc1	ZINC000027557796	563043904	/nfs/dbraw/zinc/04/39/04/563043904.db2.gz	NWTQEUSZMZMUOO-CYBMUJFWSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccc(S(=O)(=O)N=C([O-])N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)cc1	ZINC000027557796	563043905	/nfs/dbraw/zinc/04/39/05/563043905.db2.gz	NWTQEUSZMZMUOO-CYBMUJFWSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccccc1S(=O)(=O)[N-]C(=O)N(Cc1ccccc1[N+](=O)[O-])[C@@H](C)C(=O)NO	ZINC000013863197	563013313	/nfs/dbraw/zinc/01/33/13/563013313.db2.gz	RRBIAAODSGBKRW-ZDUSSCGKSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccccc1S(=O)(=O)N=C([O-])N(Cc1ccccc1[N+](=O)[O-])[C@@H](C)C(=O)NO	ZINC000013863197	563013314	/nfs/dbraw/zinc/01/33/14/563013314.db2.gz	RRBIAAODSGBKRW-ZDUSSCGKSA-N	-1	1	436.446	1.902	1	30		IDEFMM
CCOC(=O)C(O)=CC(=O)c1ccc2ncc(C(=O)C=C(O)C(=O)OCC)c([O-])c2c1	ZINC000013683925	563001159	/nfs/dbraw/zinc/00/11/59/563001159.db2.gz	NDOMOEQBSFVZTE-PEMJCMRISA-N	-1	1	429.381	1.904	1	30		IDEFMM
CCOC(=O)[N-]C(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@H]2CC(C)C)[C@@H]1OC	ZINC000026832948	563037217	/nfs/dbraw/zinc/03/72/17/563037217.db2.gz	AFOCVGXBWOEVIU-YRKADVRNSA-N	-1	1	447.481	1.307	1	30		IDEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@@H](COC(C)=O)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027106108	563039903	/nfs/dbraw/zinc/03/99/03/563039903.db2.gz	GMBVTIQVVNBGCC-NFOTXUCKSA-N	-1	1	437.478	1.004	1	30		IDEFMM
CCOC(=O)[N-]C(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@H]2O[C@@H]2CC(C)C)[C@@H]1OC	ZINC000026832936	563037267	/nfs/dbraw/zinc/03/72/67/563037267.db2.gz	AFOCVGXBWOEVIU-RXZJUDABSA-N	-1	1	447.481	1.307	1	30		IDEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@H](COC(C)=O)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027106110	563039899	/nfs/dbraw/zinc/03/98/99/563039899.db2.gz	GMBVTIQVVNBGCC-CGEWXTDFSA-N	-1	1	437.478	1.004	1	30		IDEFMM
Cc1ccccc1S(=O)(=O)[N-]C(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H](C)C(=O)NO	ZINC000027557067	563043801	/nfs/dbraw/zinc/04/38/01/563043801.db2.gz	DFFQNYHGFUEGBO-CYBMUJFWSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccccc1S(=O)(=O)N=C([O-])N(Cc1ccc([N+](=O)[O-])cc1)[C@H](C)C(=O)NO	ZINC000027557067	563043802	/nfs/dbraw/zinc/04/38/02/563043802.db2.gz	DFFQNYHGFUEGBO-CYBMUJFWSA-N	-1	1	436.446	1.902	1	30		IDEFMM
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000027558450	563044017	/nfs/dbraw/zinc/04/40/17/563044017.db2.gz	MHFVXUULOUVJMG-LLVKDONJSA-N	-1	1	440.409	1.733	1	30		IDEFMM
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000027558450	563044018	/nfs/dbraw/zinc/04/40/18/563044018.db2.gz	MHFVXUULOUVJMG-LLVKDONJSA-N	-1	1	440.409	1.733	1	30		IDEFMM
CCOC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N=C([O-])Nc2nccc(C)n2)c1	ZINC000073276668	563171672	/nfs/dbraw/zinc/17/16/72/563171672.db2.gz	JWXGUJITMGTPIC-UHFFFAOYSA-N	-1	1	441.853	1.655	1	30		IDEFMM
CCOC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]C(=O)Nc2nccc(C)n2)c1	ZINC000073276668	563171673	/nfs/dbraw/zinc/17/16/73/563171673.db2.gz	JWXGUJITMGTPIC-UHFFFAOYSA-N	-1	1	441.853	1.655	1	30		IDEFMM
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013863194	563013270	/nfs/dbraw/zinc/01/32/70/563013270.db2.gz	NUTJQKBHBFIEQH-NSHDSACASA-N	-1	1	440.409	1.733	1	30		IDEFMM
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000013863194	563013271	/nfs/dbraw/zinc/01/32/71/563013271.db2.gz	NUTJQKBHBFIEQH-NSHDSACASA-N	-1	1	440.409	1.733	1	30		IDEFMM
Cc1ccccc1S(=O)(=O)[N-]C(=O)N(Cc1ccccc1[N+](=O)[O-])[C@H](C)C(=O)NO	ZINC000026379503	563031373	/nfs/dbraw/zinc/03/13/73/563031373.db2.gz	RRBIAAODSGBKRW-CYBMUJFWSA-N	-1	1	436.446	1.902	1	30		IDEFMM
Cc1ccccc1S(=O)(=O)N=C([O-])N(Cc1ccccc1[N+](=O)[O-])[C@H](C)C(=O)NO	ZINC000026379503	563031374	/nfs/dbraw/zinc/03/13/74/563031374.db2.gz	RRBIAAODSGBKRW-CYBMUJFWSA-N	-1	1	436.446	1.902	1	30		IDEFMM
CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1NC1CC1	ZINC000028708624	563062335	/nfs/dbraw/zinc/06/23/35/563062335.db2.gz	NVTCDXBSFFMANM-GZPJKGAFSA-N	-1	1	429.452	1.902	1	30		IDEFMM
CC(C)c1ccc(CCN(CC(=O)[O-])S(=O)(=O)c2cc(/C(N)=N/O)ccc2O)cc1	ZINC000040860321	563108005	/nfs/dbraw/zinc/10/80/05/563108005.db2.gz	UVQWIZQLDXVRAJ-UHFFFAOYSA-N	-1	1	435.502	1.928	1	30		IDEFMM