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(c1ccccc1[N+](=O)[O-])N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1	ZINC000001355350	551647630	/nfs/dbraw/zinc/64/76/30/551647630.db2.gz	DGKKHSMHHMZKHD-UHFFFAOYSA-N	-1	3	511.901	3.283	40	5		KGBBHM
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1	ZINC000001355369	551647887	/nfs/dbraw/zinc/64/78/87/551647887.db2.gz	AQPUWJFWNRIIRM-UHFFFAOYSA-N	-1	3	511.901	3.283	40	5		KGBBHM
O=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1	ZINC000001355376	551647952	/nfs/dbraw/zinc/64/79/52/551647952.db2.gz	JCHNXFXEZISUHO-UHFFFAOYSA-N	-1	3	511.901	3.283	40	5		KGBBHM
CO[C@@H]1[C@@H](CO)O[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)[N-]C4=O)[C@H](O)[C@@H]1O	ZINC000001584367	551685226	/nfs/dbraw/zinc/68/52/26/551685226.db2.gz	QEHOIJJIZXRMAN-CCNUMVSGSA-N	-1	3	570.385	3.246	40	5	in-vitro	KGBBHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2=C1[O-]	ZINC000002318553	552093265	/nfs/dbraw/zinc/09/32/65/552093265.db2.gz	UZNSUDBNVIWVAC-HVHOJJEHSA-N	-1	3	536.504	3.078	40	5		KGBBHM
O=C([N-]c1nnc2nc(CC(=O)c3cccc([N+](=O)[O-])c3Cl)c(=O)[nH]n12)Nc1ccc(Cl)cc1	ZINC000005479549	552503012	/nfs/dbraw/zinc/50/30/12/552503012.db2.gz	XLSNIBDISOLPHL-UHFFFAOYSA-N	-1	3	503.262	3.097	40	5		KGBBHM
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@@H]3O[C@H](C)[C@H](O)[C@@](C)(O)[C@@H]3O)c12	ZINC000005497006	552503934	/nfs/dbraw/zinc/50/39/34/552503934.db2.gz	OMDANBMKOUVKAG-AGJBZUSPSA-N	-1	3	508.523	3.398	40	5	biogenic,in-vitro	KGBBHM
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@@H]3O[C@@H](C)[C@H](O)[C@@](C)(O)[C@@H]3O)c12	ZINC000005497009	552503838	/nfs/dbraw/zinc/50/38/38/552503838.db2.gz	OMDANBMKOUVKAG-GZCCEZQTSA-N	-1	3	508.523	3.398	40	5		KGBBHM
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@@H]3O[C@H](C)[C@@H](O)[C@@](C)(O)[C@@H]3O)c12	ZINC000005497012	552503945	/nfs/dbraw/zinc/50/39/45/552503945.db2.gz	OMDANBMKOUVKAG-RKYJIZOOSA-N	-1	3	508.523	3.398	40	5		KGBBHM
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@@H]3O[C@@H](C)[C@@H](O)[C@@](C)(O)[C@@H]3O)c12	ZINC000005497014	552503956	/nfs/dbraw/zinc/50/39/56/552503956.db2.gz	OMDANBMKOUVKAG-UHSTWWSLSA-N	-1	3	508.523	3.398	40	5		KGBBHM
O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C([O-])N1c1ccc([N+](=O)[O-])cc1	ZINC000008837921	553164620	/nfs/dbraw/zinc/16/46/20/553164620.db2.gz	SQRGCEZSXCVBFE-KIHHCIJBSA-N	-1	3	506.478	3.070	40	5		KGBBHM
O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2=C([O-])N1c1ccc([N+](=O)[O-])cc1	ZINC000008837922	553164648	/nfs/dbraw/zinc/16/46/48/553164648.db2.gz	SQRGCEZSXCVBFE-LWSSLDFYSA-N	-1	3	506.478	3.070	40	5		KGBBHM
COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000009360596	553248678	/nfs/dbraw/zinc/24/86/78/553248678.db2.gz	WDNXYEDIYPHMHU-VABKMULXSA-N	-1	3	519.466	3.361	40	5		KGBBHM
O=C(CSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1)N1CCN(c2ccc(F)cc2)CC1	ZINC000013564548	553472262	/nfs/dbraw/zinc/47/22/62/553472262.db2.gz	WCDGJXXABFYTJG-UHFFFAOYSA-N	-1	3	502.553	3.279	40	5		KGBBHM
COc1ccccc1N1CCN(C(=O)CSc2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)CC1	ZINC000013564551	553472274	/nfs/dbraw/zinc/47/22/74/553472274.db2.gz	UUSOHWPWJIKBCY-UHFFFAOYSA-N	-1	3	514.589	3.148	40	5		KGBBHM
COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000013751886	553488069	/nfs/dbraw/zinc/48/80/69/553488069.db2.gz	KYEKUJPSDLTDEW-FUDKSRODSA-N	-1	3	519.466	3.361	40	5		KGBBHM
COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000013806396	553491781	/nfs/dbraw/zinc/49/17/81/553491781.db2.gz	WDNXYEDIYPHMHU-VJBWXMMDSA-N	-1	3	519.466	3.361	40	5		KGBBHM
COc1ccc(S(=O)(=O)[N-]CC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1	ZINC000016215664	553556882	/nfs/dbraw/zinc/55/68/82/553556882.db2.gz	MGNRMOKPAFHYLO-UHFFFAOYSA-N	-1	3	517.472	3.326	40	5		KGBBHM
COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000018167099	553606838	/nfs/dbraw/zinc/60/68/38/553606838.db2.gz	ZRJWELUCTUFVLP-FSSWDIPSSA-N	-1	3	506.427	3.268	40	5		KGBBHM
Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(N3CC[N+]([O-])(CCO)CC3)nc(C)n2)s1	ZINC000022055426	553724791	/nfs/dbraw/zinc/72/47/91/553724791.db2.gz	UEFNEEZCTQCRAW-UHFFFAOYSA-N	-1	3	504.016	3.326	40	5	in-vitro	KGBBHM
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@@H]3O[C@H](C)[C@H](O)[C@](C)(O)[C@@H]3O)c12	ZINC000034173069	553980801	/nfs/dbraw/zinc/98/08/01/553980801.db2.gz	OMDANBMKOUVKAG-LTUQMRHISA-N	-1	3	508.523	3.398	40	5	biogenic,in-vitro	KGBBHM
COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c(OC)c1	ZINC000044885663	554308112	/nfs/dbraw/zinc/30/81/12/554308112.db2.gz	NMBVFWDGEYYBKW-UHFFFAOYSA-N	-1	3	507.546	3.355	40	5		KGBBHM
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@@H]3O[C@H](C)[C@H](O)[C@](C)(O)[C@H]3O)c12	ZINC000095631335	553706396	/nfs/dbraw/zinc/70/63/96/553706396.db2.gz	OMDANBMKOUVKAG-IGRNJDJWSA-N	-1	3	508.523	3.398	40	5	biogenic,in-vitro	KGBBHM
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000096787034	553757229	/nfs/dbraw/zinc/75/72/29/553757229.db2.gz	KYEKUJPSDLTDEW-GIWBLDEGSA-N	-1	3	519.466	3.361	40	5		KGBBHM
CO[C@H]1[C@@H](CO)O[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)[N-]C4=O)[C@H](O)[C@@H]1O	ZINC000100071548	554201760	/nfs/dbraw/zinc/20/17/60/554201760.db2.gz	QEHOIJJIZXRMAN-QEYDPJGRSA-N	-1	3	570.385	3.246	40	5	in-vitro	KGBBHM
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)[N-]C4=O)O[C@@H]1CO	ZINC000100071549	554201645	/nfs/dbraw/zinc/20/16/45/554201645.db2.gz	QEHOIJJIZXRMAN-VKKDPSRJSA-N	-1	3	570.385	3.246	40	5	in-vitro	KGBBHM
O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O	ZINC000100529536	554410543	/nfs/dbraw/zinc/41/05/43/554410543.db2.gz	DHCRXPHXTMWMQL-UHFFFAOYSA-N	-1	3	529.490	3.176	40	5		KGBBHM
COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000101176232	554663872	/nfs/dbraw/zinc/66/38/72/554663872.db2.gz	ZRJWELUCTUFVLP-FKBYEOEOSA-N	-1	3	506.427	3.268	40	5		KGBBHM
COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000102725733	555021511	/nfs/dbraw/zinc/02/15/11/555021511.db2.gz	KYEKUJPSDLTDEW-QNWVGRARSA-N	-1	3	519.466	3.361	40	5		KGBBHM
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000102725739	555021517	/nfs/dbraw/zinc/02/15/17/555021517.db2.gz	KYEKUJPSDLTDEW-FUPPJEDESA-N	-1	3	519.466	3.361	40	5		KGBBHM
COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102762986	193921429	/nfs/dbraw/zinc/92/14/29/193921429.db2.gz	WDNXYEDIYPHMHU-XPWALMASSA-N	-1	3	519.466	3.361	40	5		KGBBHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C1[O-]	ZINC000104069066	571372207	/nfs/dbraw/zinc/37/22/07/571372207.db2.gz	UZNSUDBNVIWVAC-KTJVCJKDSA-N	-1	3	536.504	3.078	40	5		KGBBHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C1[O-]	ZINC000104069070	571372198	/nfs/dbraw/zinc/37/21/98/571372198.db2.gz	UZNSUDBNVIWVAC-OXCBMLQPSA-N	-1	3	536.504	3.078	40	5		KGBBHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2=C1[O-]	ZINC000104069077	571372163	/nfs/dbraw/zinc/37/21/63/571372163.db2.gz	UZNSUDBNVIWVAC-YFJHUXEUSA-N	-1	3	536.504	3.078	40	5		KGBBHM
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C1[O-]	ZINC000104104373	571373994	/nfs/dbraw/zinc/37/39/94/571373994.db2.gz	WUNSSEYWRRNUQX-LIONHTAISA-N	-1	3	520.505	3.378	40	5		KGBBHM
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C1[O-]	ZINC000104104379	571373933	/nfs/dbraw/zinc/37/39/33/571373933.db2.gz	WUNSSEYWRRNUQX-JBXUNAHCSA-N	-1	3	520.505	3.378	40	5		KGBBHM
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2=C1[O-]	ZINC000104104384	571374014	/nfs/dbraw/zinc/37/40/14/571374014.db2.gz	WUNSSEYWRRNUQX-VPBXCIAMSA-N	-1	3	520.505	3.378	40	5		KGBBHM
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2=C1[O-]	ZINC000104104391	571374038	/nfs/dbraw/zinc/37/40/38/571374038.db2.gz	WUNSSEYWRRNUQX-RCTAOEEJSA-N	-1	3	520.505	3.378	40	5		KGBBHM
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c([O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000106599193	571413015	/nfs/dbraw/zinc/41/30/15/571413015.db2.gz	WRYDDARFOACVBM-IDQDRXHYSA-N	-1	3	543.985	3.383	40	5		KGBBHM
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c([O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000106599199	571413066	/nfs/dbraw/zinc/41/30/66/571413066.db2.gz	WRYDDARFOACVBM-KEBMYNNESA-N	-1	3	543.985	3.383	40	5		KGBBHM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)S(C)(=O)=O	ZINC000108304806	571423111	/nfs/dbraw/zinc/42/31/11/571423111.db2.gz	PXMYJTFDQCNCMN-UHFFFAOYSA-N	-1	3	569.017	3.462	40	5		KGBBHM
CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1cc(Br)ccc1[O-]	ZINC000408542147	572210086	/nfs/dbraw/zinc/21/00/86/572210086.db2.gz	HBHRHXLGGGBKHZ-UHFFFAOYSA-N	-1	3	562.406	3.263	40	5		KGBBHM
Cn1c2cc(NC(=O)CSc3nnc(-c4ccccc4[O-])n3-c3ccccc3)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408542565	572210697	/nfs/dbraw/zinc/21/06/97/572210697.db2.gz	JQOHVJXHDOCJSG-UHFFFAOYSA-N	-1	3	531.554	3.469	40	5		KGBBHM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1)S(C)(=O)=O	ZINC000408548146	572228305	/nfs/dbraw/zinc/22/83/05/572228305.db2.gz	PSHVRTNARDQWPF-UHFFFAOYSA-N	-1	3	562.626	3.426	40	5		KGBBHM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1)S(C)(=O)=O	ZINC000408548177	572228331	/nfs/dbraw/zinc/22/83/31/572228331.db2.gz	QFYZPZZCNTVYKT-UHFFFAOYSA-N	-1	3	562.626	3.426	40	5		KGBBHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Oc2ccccc2)cc1	ZINC000408651731	572303447	/nfs/dbraw/zinc/30/34/47/572303447.db2.gz	DRJSVBYJKTZIIU-GOSISDBHSA-N	-1	3	518.482	3.062	40	5		KGBBHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Oc2ccccc2)cc1	ZINC000408651732	572303460	/nfs/dbraw/zinc/30/34/60/572303460.db2.gz	DRJSVBYJKTZIIU-SFHVURJKSA-N	-1	3	518.482	3.062	40	5		KGBBHM
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)S(C)(=O)=O	ZINC000408711190	1059708314	/nfs/dbraw/zinc/70/83/14/1059708314.db2.gz	GECPDEPDHYJCCL-UHFFFAOYSA-N	-1	3	536.563	3.248	40	5		KGBBHM
Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)cc1	ZINC000408712236	1059707617	/nfs/dbraw/zinc/70/76/17/1059707617.db2.gz	ZDVFOWIHYBQCSN-UHFFFAOYSA-N	-1	3	532.600	3.417	40	5		KGBBHM
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)cc1	ZINC000408712268	1059707735	/nfs/dbraw/zinc/70/77/35/1059707735.db2.gz	FYPLKSLUPUWTCX-UHFFFAOYSA-N	-1	3	548.599	3.117	40	5		KGBBHM
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000409355037	1059961051	/nfs/dbraw/zinc/96/10/51/1059961051.db2.gz	BEOXRKKCJVKODL-IDQDRXHYSA-N	-1	3	588.436	3.492	40	5		KGBBHM
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000409355040	1059961538	/nfs/dbraw/zinc/96/15/38/1059961538.db2.gz	BEOXRKKCJVKODL-KEBMYNNESA-N	-1	3	588.436	3.492	40	5		KGBBHM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1)S(C)(=O)=O	ZINC000409410014	1059998810	/nfs/dbraw/zinc/99/88/10/1059998810.db2.gz	KMVZBHOUGXRMDT-UHFFFAOYSA-N	-1	3	548.599	3.117	40	5		KGBBHM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1)S(C)(=O)=O	ZINC000409411627	1059998268	/nfs/dbraw/zinc/99/82/68/1059998268.db2.gz	YDMQTNOACCGAMU-UHFFFAOYSA-N	-1	3	562.626	3.426	40	5		KGBBHM
CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)cc2)cc1	ZINC000409411706	1059998192	/nfs/dbraw/zinc/99/81/92/1059998192.db2.gz	KGLODOPFQICCOW-UHFFFAOYSA-N	-1	3	578.625	3.208	40	5		KGBBHM