smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1CCc2cc(NS(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCCO4)ccc21	ZINC000032895520	556515192	/nfs/dbraw/zinc/51/51/92/556515192.db2.gz	INELZHORMVWLHD-UHFFFAOYSA-N	0	2	433.442	2.466	50	5		IEBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc[nH]c2=O)cc1	ZINC000062581608	556837915	/nfs/dbraw/zinc/83/79/15/556837915.db2.gz	KLVPHTZFYMLJSI-UHFFFAOYSA-N	0	2	444.425	2.345	50	5		IEBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456375	557287005	/nfs/dbraw/zinc/28/70/05/557287005.db2.gz	CDBVXPXHPHLJCZ-QGZVFWFLSA-N	0	2	441.444	2.353	50	5		IEBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456375	557287007	/nfs/dbraw/zinc/28/70/07/557287007.db2.gz	CDBVXPXHPHLJCZ-QGZVFWFLSA-N	0	2	441.444	2.353	50	5		IEBALN
COc1cc(NS(=O)(=O)c2ccc(Nc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)ncn1	ZINC000006088743	568821780	/nfs/dbraw/zinc/82/17/80/568821780.db2.gz	OTJMARXYIHWIGP-UHFFFAOYSA-N	0	2	447.389	2.241	50	5		IEBALN
Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cc([N+](=O)[O-])ccc2O)OCC3)c(=O)n(C)c1=O	ZINC000020890364	527091499	/nfs/dbraw/zinc/09/14/99/527091499.db2.gz	NXDNLRWQSAZLMF-OAQYLSRUSA-N	0	2	448.435	2.439	50	5		IEBALN
COc1nccnc1NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc32)cc1	ZINC000004417386	556499064	/nfs/dbraw/zinc/49/90/64/556499064.db2.gz	BIJXOOHXMAKHSR-UHFFFAOYSA-N	0	2	443.401	2.474	50	5		IEBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N(C)CC(C)(C)O)cc1	ZINC000072311721	556588537	/nfs/dbraw/zinc/58/85/37/556588537.db2.gz	DMNGPJFXZBIPIS-UHFFFAOYSA-N	0	2	437.474	2.247	50	5		IEBALN
O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1C[C@H](O)COc1ccc(F)cc1	ZINC000036396493	569099118	/nfs/dbraw/zinc/09/91/18/569099118.db2.gz	VGAMNDXIRZLUBQ-AWEZNQCLSA-N	0	2	425.376	2.069	50	5		IEBALN
CCOC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000001037240	521486105	/nfs/dbraw/zinc/48/61/05/521486105.db2.gz	TUELUSFCKQBRTH-UHFFFAOYSA-N	0	2	435.458	2.409	50	5		IEBALN
CCN(CC)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000010603728	556211041	/nfs/dbraw/zinc/21/10/41/556211041.db2.gz	JLZISRWKYZHBID-UHFFFAOYSA-N	0	2	435.458	2.421	50	5		IEBALN
COc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000046020754	557021397	/nfs/dbraw/zinc/02/13/97/557021397.db2.gz	GATSXFVKPJJZMW-UHFFFAOYSA-N	0	2	434.412	2.490	50	5		IEBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101456600	557287239	/nfs/dbraw/zinc/28/72/39/557287239.db2.gz	YJHCIGJJHWGJPY-QGZVFWFLSA-N	0	2	441.444	2.353	50	5		IEBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101456600	557287241	/nfs/dbraw/zinc/28/72/41/557287241.db2.gz	YJHCIGJJHWGJPY-QGZVFWFLSA-N	0	2	441.444	2.353	50	5		IEBALN
COc1cc(N2C(=O)[C@H]3ON=C(c4cccc(OC)c4OC)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000103529729	557438758	/nfs/dbraw/zinc/43/87/58/557438758.db2.gz	QLADUVILBXBRHG-LPHOPBHVSA-N	0	2	441.396	2.222	50	5		IEBALN
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000009130183	569505982	/nfs/dbraw/zinc/50/59/82/569505982.db2.gz	QYISIEBKZPBDSC-UHFFFAOYSA-N	0	2	426.403	2.208	50	5		IEBALN
CCc1nc2n(n1)C(=O)C([C@@H](c1ccc([N+](=O)[O-])cc1)N1CCN(C(C)=O)CC1)S2	ZINC000012341940	522533636	/nfs/dbraw/zinc/53/36/36/522533636.db2.gz	CZBXMYKEISEAOU-MRXNPFEDSA-N	0	2	430.490	2.221	50	5		IEBALN
COc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)c1cccc([N+](=O)[O-])c1	ZINC000046020756	557021241	/nfs/dbraw/zinc/02/12/41/557021241.db2.gz	RGRCYJSJQFQSJQ-UHFFFAOYSA-N	0	2	434.412	2.490	50	5		IEBALN
Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2cc([N+](=O)[O-])ccc2O)OCC3)c(=O)n(C)c1=O	ZINC000020890367	527091308	/nfs/dbraw/zinc/09/13/08/527091308.db2.gz	NXDNLRWQSAZLMF-NRFANRHFSA-N	0	2	448.435	2.439	50	5		IEBALN
CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c1=O	ZINC000045900323	557546967	/nfs/dbraw/zinc/54/69/67/557546967.db2.gz	WAYYFSQSMXQMBJ-UHFFFAOYSA-N	0	2	440.441	2.429	50	5		IEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncn1	ZINC000009354764	562969524	/nfs/dbraw/zinc/96/95/24/562969524.db2.gz	BPLWPMXPJDCYGA-UHFFFAOYSA-N	0	2	429.414	2.447	50	5		IEBALN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1	ZINC000033523946	525608479	/nfs/dbraw/zinc/60/84/79/525608479.db2.gz	CXMNZMZSWWWWIW-UHFFFAOYSA-N	0	2	425.488	2.489	50	5		IEBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C)C2)cc1	ZINC000011499231	557154146	/nfs/dbraw/zinc/15/41/46/557154146.db2.gz	IHZOHMHQIGNVOS-ZDUSSCGKSA-N	0	2	435.458	2.265	50	5		IEBALN
COc1ccccc1NC(=O)COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1	ZINC000009235223	569294710	/nfs/dbraw/zinc/29/47/10/569294710.db2.gz	LMUYCYCYRVVKSS-DHZHZOJOSA-N	0	2	438.396	2.168	50	5		IEBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C)C2)cc1	ZINC000011499222	557154202	/nfs/dbraw/zinc/15/42/02/557154202.db2.gz	IHZOHMHQIGNVOS-CYBMUJFWSA-N	0	2	435.458	2.265	50	5		IEBALN
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000016381638	568886044	/nfs/dbraw/zinc/88/60/44/568886044.db2.gz	HDZWWLYMMCVYPD-UHFFFAOYSA-N	0	2	426.403	2.208	50	5		IEBALN
O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1C[C@@H](O)COc1ccc(F)cc1	ZINC000036396494	569099101	/nfs/dbraw/zinc/09/91/01/569099101.db2.gz	VGAMNDXIRZLUBQ-CQSZACIVSA-N	0	2	425.376	2.069	50	5		IEBALN
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)no1	ZINC000008626486	569469390	/nfs/dbraw/zinc/46/93/90/569469390.db2.gz	JALBTXLTQLOQCA-UHFFFAOYSA-N	0	2	438.443	2.493	50	5		IEBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncc(I)cn2)c(Cl)c1	ZINC000097143764	556992258	/nfs/dbraw/zinc/99/22/58/556992258.db2.gz	JVXXTTXYRBHNNX-UHFFFAOYSA-N	0	2	440.606	2.444	50	5		IEBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101456599	557287017	/nfs/dbraw/zinc/28/70/17/557287017.db2.gz	YJHCIGJJHWGJPY-KRWDZBQOSA-N	0	2	441.444	2.353	50	5		IEBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101456599	557287020	/nfs/dbraw/zinc/28/70/20/557287020.db2.gz	YJHCIGJJHWGJPY-KRWDZBQOSA-N	0	2	441.444	2.353	50	5		IEBALN
Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1	ZINC000002950676	562931124	/nfs/dbraw/zinc/93/11/24/562931124.db2.gz	PLWBYFKPYLOSOG-UHFFFAOYSA-N	0	2	449.470	2.295	50	5		IEBALN
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1	ZINC000002208409	569192038	/nfs/dbraw/zinc/19/20/38/569192038.db2.gz	NBJJQSUGGINBPQ-UHFFFAOYSA-N	0	2	429.414	2.447	50	5		IEBALN
CCc1c(O)nc(S[C@H](CC(=O)OC)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)[nH]c1=O	ZINC000009329747	569295604	/nfs/dbraw/zinc/29/56/04/569295604.db2.gz	SWTLHASAULPZSK-GFCCVEGCSA-N	0	2	440.409	2.160	50	5		IEBALN
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1	ZINC000035812718	520825455	/nfs/dbraw/zinc/82/54/55/520825455.db2.gz	FPNXIVROYZHXGI-SFHVURJKSA-N	0	2	427.369	2.400	50	5		IEBALN
COc1ccc(Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2=O)cc1	ZINC000012348486	524168766	/nfs/dbraw/zinc/16/87/66/524168766.db2.gz	CPVQLLMFRWIAPL-UHFFFAOYSA-N	0	2	427.442	2.403	50	5		IEBALN
COc1cc(N2C(=O)[C@@H]3C(c4cccc(OC)c4OC)=NO[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000101310310	557271833	/nfs/dbraw/zinc/27/18/33/557271833.db2.gz	QLADUVILBXBRHG-APWZRJJASA-N	0	2	441.396	2.222	50	5		IEBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456369	557286993	/nfs/dbraw/zinc/28/69/93/557286993.db2.gz	CDBVXPXHPHLJCZ-KRWDZBQOSA-N	0	2	441.444	2.353	50	5		IEBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456369	557286996	/nfs/dbraw/zinc/28/69/96/557286996.db2.gz	CDBVXPXHPHLJCZ-KRWDZBQOSA-N	0	2	441.444	2.353	50	5		IEBALN
COc1cc(N2C(=O)[C@@H]3ON=C(c4cccc(OC)c4OC)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000103529741	557438714	/nfs/dbraw/zinc/43/87/14/557438714.db2.gz	QLADUVILBXBRHG-VQIMIIECSA-N	0	2	441.396	2.222	50	5		IEBALN
CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000009187086	569294082	/nfs/dbraw/zinc/29/40/82/569294082.db2.gz	KDVDUJUSRYTRPK-UHFFFAOYSA-N	0	2	443.503	2.435	50	5		IEBALN
CCc1cc2c(nc(C)n(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c2=O)s1	ZINC000002780831	569421053	/nfs/dbraw/zinc/42/10/53/569421053.db2.gz	QNUYRYZETITZMA-UHFFFAOYSA-N	0	2	428.430	2.459	50	5		IEBALN
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1	ZINC000035812720	520824888	/nfs/dbraw/zinc/82/48/88/520824888.db2.gz	FPNXIVROYZHXGI-GOSISDBHSA-N	0	2	427.369	2.400	50	5		IEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)ncn1	ZINC000001772112	568906145	/nfs/dbraw/zinc/90/61/45/568906145.db2.gz	JLUUXHBXKFTGEG-UHFFFAOYSA-N	0	2	429.414	2.447	50	5		IEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)nc(OC)n1	ZINC000001781116	568907083	/nfs/dbraw/zinc/90/70/83/568907083.db2.gz	JMLRWOAGZYRKJL-UHFFFAOYSA-N	0	2	449.401	2.048	50	5		IEBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn(Cc3cccnc3)n2)c(Br)c1	ZINC000089794044	569164028	/nfs/dbraw/zinc/16/40/28/569164028.db2.gz	XTELDRLZJXNDHM-UHFFFAOYSA-N	0	2	439.251	2.193	50	5		IEBALN
CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000009849484	569298313	/nfs/dbraw/zinc/29/83/13/569298313.db2.gz	LQAHDWMWLUSAPV-UHFFFAOYSA-N	0	2	443.503	2.435	50	5		IEBALN
CCc1nc2n(n1)C(=O)C([C@H](c1ccc([N+](=O)[O-])cc1)N1CCN(C(C)=O)CC1)S2	ZINC000012341939	522537185	/nfs/dbraw/zinc/53/71/85/522537185.db2.gz	CZBXMYKEISEAOU-INIZCTEOSA-N	0	2	430.490	2.221	50	5		IEBALN
CCc1c(O)nc(S[C@@H](CC(=O)OC)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)[nH]c1=O	ZINC000009329746	569295599	/nfs/dbraw/zinc/29/55/99/569295599.db2.gz	SWTLHASAULPZSK-LBPRGKRZSA-N	0	2	440.409	2.160	50	5		IEBALN
Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCC3	ZINC000002778131	569420838	/nfs/dbraw/zinc/42/08/38/569420838.db2.gz	KMPIBMVMVPQYCB-UHFFFAOYSA-N	0	2	440.441	2.385	50	5		IEBALN
CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)nn1	ZINC000009650562	569556494	/nfs/dbraw/zinc/55/64/94/569556494.db2.gz	MICMIQWVAUPMSM-UHFFFAOYSA-N	0	2	434.455	2.256	50	5		IEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)ncn1	ZINC000001779634	568906731	/nfs/dbraw/zinc/90/67/31/568906731.db2.gz	RSFKNFOTRSUYOF-UHFFFAOYSA-N	0	2	429.414	2.447	50	5		IEBALN
CCOc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c([N+](=O)[O-])c1	ZINC000089991054	569170034	/nfs/dbraw/zinc/17/00/34/569170034.db2.gz	ZZTZIJFDDTVPRV-UHFFFAOYSA-N	0	2	429.476	2.045	50	5		IEBALN
CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)nn1	ZINC000009572674	569547833	/nfs/dbraw/zinc/54/78/33/569547833.db2.gz	BSOVHZUZAWEBSW-UHFFFAOYSA-N	0	2	434.455	2.256	50	5		IEBALN