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(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccccc1[N+](=O)[O-]	ZINC000006336389	212068803	/nfs/dbraw/zinc/06/88/03/212068803.db2.gz	DJWOBAJUJBOJKU-UHFFFAOYSA-N	0	0	394.239	5.277	20	5		GKBDRN
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000005756820	212066866	/nfs/dbraw/zinc/06/68/66/212066866.db2.gz	DLUWZDSCKFXPKL-UHFFFAOYSA-N	0	0	379.121	5.173	20	5		GKBDRN
O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000007596230	206223016	/nfs/dbraw/zinc/22/30/16/206223016.db2.gz	NRHOMOCSHITANR-UHFFFAOYSA-N	0	0	389.436	5.048	20	5		GKBDRN
O=[N+]([O-])c1ccc(CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1	ZINC000005866797	206218066	/nfs/dbraw/zinc/21/80/66/206218066.db2.gz	CMJAHOULDWTJCP-UHFFFAOYSA-N	0	0	384.461	5.244	20	5		GKBDRN
Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1C	ZINC000022065569	207247304	/nfs/dbraw/zinc/24/73/04/207247304.db2.gz	ZRIDEOOTUCPCCE-UHFFFAOYSA-N	0	0	387.848	5.241	20	5		GKBDRN
O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc3ccccc3c2)cs1	ZINC000006967489	220981000	/nfs/dbraw/zinc/98/10/00/220981000.db2.gz	SJSGBUUSSJXPMW-UHFFFAOYSA-N	0	0	389.436	5.053	20	5		GKBDRN
O=[N+]([O-])c1ccccc1CSc1nnc(-c2ccco2)n1C1CCCCC1	ZINC000010014932	221095852	/nfs/dbraw/zinc/09/58/52/221095852.db2.gz	MRQSCWOUNXTRHM-UHFFFAOYSA-N	0	0	384.461	5.244	20	5		GKBDRN
COc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1[N+](=O)[O-]	ZINC000014623203	221313073	/nfs/dbraw/zinc/31/30/73/221313073.db2.gz	UVRLMLLFXFVDGN-UHFFFAOYSA-N	0	0	398.802	5.301	20	5		GKBDRN
O=[N+]([O-])c1cccc(/C=C(\c2nc3ccccc3[nH]2)c2nc3ccccc3s2)c1	ZINC000007001027	212071999	/nfs/dbraw/zinc/07/19/99/212071999.db2.gz	MJDBFODOXFNTCA-DTQAZKPQSA-N	0	0	398.447	5.670	20	5		GKBDRN
C[C@@H](Sc1c(Cl)cccc1Cl)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000006847776	212069738	/nfs/dbraw/zinc/06/97/38/212069738.db2.gz	OJRCNYSGOKJZBZ-SECBINFHSA-N	0	0	396.255	5.805	20	5		GKBDRN
O=[N+]([O-])c1ccc(/C=C(\c2nc3ccccc3[nH]2)c2nc3ccccc3s2)cc1	ZINC000007001032	206221092	/nfs/dbraw/zinc/22/10/92/206221092.db2.gz	XCEXHKSBNJWVLN-DTQAZKPQSA-N	0	0	398.447	5.670	20	5		GKBDRN
O=[N+]([O-])c1ccc(Sc2nnc(-c3cccs3)n2C2CC2)c(Cl)c1	ZINC000022023758	206251962	/nfs/dbraw/zinc/25/19/62/206251962.db2.gz	CTASVJWWMWIEJX-UHFFFAOYSA-N	0	0	378.866	5.054	20	5		GKBDRN
CC(C)(C)C(=O)Nc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1	ZINC000071971796	211066760	/nfs/dbraw/zinc/06/67/60/211066760.db2.gz	LLLHRIFMCOTSAT-UHFFFAOYSA-N	0	0	381.457	5.370	20	5		GKBDRN
Cc1cccc(Oc2ccccc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1	ZINC000015985317	207068773	/nfs/dbraw/zinc/06/87/73/207068773.db2.gz	DFKHKKKVUBMNDT-UHFFFAOYSA-N	0	0	382.803	5.601	20	5		GKBDRN
COc1ccccc1NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1	ZINC000016030227	221356616	/nfs/dbraw/zinc/35/66/16/221356616.db2.gz	KZSLHKWDDHYLEQ-UHFFFAOYSA-N	0	0	398.802	5.301	20	5		GKBDRN
CSc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1	ZINC000014628944	210123476	/nfs/dbraw/zinc/12/34/76/210123476.db2.gz	SZMBAIFTFDKYIN-UHFFFAOYSA-N	0	0	385.470	5.001	20	5		GKBDRN
Cc1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1C(=O)Nc1ccccc1	ZINC000007848123	204254021	/nfs/dbraw/zinc/25/40/21/204254021.db2.gz	ZVXDJQUXUSLRFK-UHFFFAOYSA-N	0	0	383.407	5.371	20	5		GKBDRN
O=C(CSc1cc(Cl)ccc1Cl)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000006079406	209126968	/nfs/dbraw/zinc/12/69/68/209126968.db2.gz	WAAAXRYRNUNNEU-UHFFFAOYSA-N	0	0	391.663	5.286	20	5		GKBDRN
O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000001511405	206212756	/nfs/dbraw/zinc/21/27/56/206212756.db2.gz	IOERPQXTHXIFKK-UHFFFAOYSA-N	0	0	394.239	5.277	20	5		GKBDRN
CCC(CC)CN(CC)C(=O)c1ccc(N[C@H](C)c2ccccn2)c([N+](=O)[O-])c1	ZINC000053509045	222011437	/nfs/dbraw/zinc/01/14/37/222011437.db2.gz	KUQQOBMTNCVYHP-MRXNPFEDSA-N	0	0	398.507	5.061	20	5		GKBDRN
Cc1ccc(Oc2ccccc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1	ZINC000015984332	210181373	/nfs/dbraw/zinc/18/13/73/210181373.db2.gz	DJLLUIBPJKXILB-UHFFFAOYSA-N	0	0	382.803	5.601	20	5		GKBDRN
CCNc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-]	ZINC000015963716	204585905	/nfs/dbraw/zinc/58/59/05/204585905.db2.gz	NZYKDLTUDPGLJG-UHFFFAOYSA-N	0	0	377.400	5.071	20	5		GKBDRN
CCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1	ZINC000006124713	206218656	/nfs/dbraw/zinc/21/86/56/206218656.db2.gz	TUENAEXQDCCMEX-UHFFFAOYSA-N	0	0	387.848	5.186	20	5		GKBDRN
Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1C	ZINC000007670403	206221579	/nfs/dbraw/zinc/22/15/79/206221579.db2.gz	YDVFVTQCRRPQJP-UHFFFAOYSA-N	0	0	387.848	5.241	20	5		GKBDRN
CSc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1[N+](=O)[O-]	ZINC000014376145	207021116	/nfs/dbraw/zinc/02/11/16/207021116.db2.gz	QIAPSFVAHKJSFR-UHFFFAOYSA-N	0	0	385.470	5.001	20	5		GKBDRN
CSc1ccc([N+](=O)[O-])c(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1	ZINC000018228075	207097349	/nfs/dbraw/zinc/09/73/49/207097349.db2.gz	QPPAVZQLMQVFIB-SECBINFHSA-N	0	0	385.272	5.115	20	5		GKBDRN
COc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc(Cl)c1OC	ZINC000007746355	221008643	/nfs/dbraw/zinc/00/86/43/221008643.db2.gz	XVANXUNMFRAHLF-ZZXKWVIFSA-N	0	0	376.821	5.046	20	5		GKBDRN
O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000007640706	203827385	/nfs/dbraw/zinc/82/73/85/203827385.db2.gz	BDQGZQYGFWUQOG-UHFFFAOYSA-N	0	0	394.239	5.277	20	5		GKBDRN
CSc1ccc(-c2csc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1	ZINC000010555073	204337472	/nfs/dbraw/zinc/33/74/72/204337472.db2.gz	LIJGAJJBLGAOQJ-UHFFFAOYSA-N	0	0	385.470	5.001	20	5		GKBDRN
C[C@H](SCc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000018708920	204621552	/nfs/dbraw/zinc/62/15/52/204621552.db2.gz	NYDHQKRHSXCCLI-JTQLQIEISA-N	0	0	385.272	5.162	20	5		GKBDRN
C[C@@H](Sc1cc(Cl)ccc1Cl)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000007147653	209128628	/nfs/dbraw/zinc/12/86/28/209128628.db2.gz	ZUMUEJATZQQGGN-SECBINFHSA-N	0	0	396.255	5.805	20	5		GKBDRN
O=C(Nc1cccc([N+](=O)[O-])c1)c1oc2ccccc2c1COc1ccccc1	ZINC000019009085	221393970	/nfs/dbraw/zinc/39/39/70/221393970.db2.gz	PWDMRWPHCSQSLS-UHFFFAOYSA-N	0	0	388.379	5.172	20	5		GKBDRN
O=[N+]([O-])c1ccc(-c2nnc(CSc3ccc(-c4ccccc4)cc3)o2)cc1	ZINC000071962557	222200680	/nfs/dbraw/zinc/20/06/80/222200680.db2.gz	GYDXELHUKJWFQS-UHFFFAOYSA-N	0	0	389.436	5.604	20	5		GKBDRN
CSc1ccc(-c2csc(NC(=O)c3cccc(C)c3[N+](=O)[O-])n2)cc1	ZINC000014628883	204537357	/nfs/dbraw/zinc/53/73/57/204537357.db2.gz	MCTPIMIILKEBFX-UHFFFAOYSA-N	0	0	385.470	5.001	20	5		GKBDRN
CC(C)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1[N+](=O)[O-]	ZINC000023776429	204812447	/nfs/dbraw/zinc/81/24/47/204812447.db2.gz	JWBSWNDRWBCXIF-NTEUORMPSA-N	0	0	395.846	5.026	20	5		GKBDRN
CCCc1ccc(-c2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2C)cc1	ZINC000006994229	206219966	/nfs/dbraw/zinc/21/99/66/206219966.db2.gz	YIRCAXRCGLVQDH-UHFFFAOYSA-N	0	0	381.457	5.232	20	5		GKBDRN
CSc1ccc([N+](=O)[O-])c(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1	ZINC000018228074	207096644	/nfs/dbraw/zinc/09/66/44/207096644.db2.gz	QPPAVZQLMQVFIB-VIFPVBQESA-N	0	0	385.272	5.115	20	5		GKBDRN
CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1	ZINC000016205277	210187552	/nfs/dbraw/zinc/18/75/52/210187552.db2.gz	VWGKTIVAKWYJHE-UHFFFAOYSA-N	0	0	376.437	5.140	20	5		GKBDRN
Cc1c([N+](=O)[O-])cc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1[N+](=O)[O-]	ZINC000005749116	209612259	/nfs/dbraw/zinc/61/22/59/209612259.db2.gz	SONBMGIIBVISCR-UHFFFAOYSA-N	0	0	385.420	5.311	20	5		GKBDRN
Cc1ccc(Oc2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000006267126	212068160	/nfs/dbraw/zinc/06/81/60/212068160.db2.gz	FUKMNWLSAWWKQV-UHFFFAOYSA-N	0	0	382.803	5.601	20	5		GKBDRN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3o2)cc1	ZINC000010421406	204335130	/nfs/dbraw/zinc/33/51/30/204335130.db2.gz	FETCDAQBBOHWNZ-VGOFMYFVSA-N	0	0	385.379	5.055	20	5		GKBDRN
Cc1ccccc1NC(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1	ZINC000007609716	209131922	/nfs/dbraw/zinc/13/19/22/209131922.db2.gz	OTPHPWGQBVAXQF-UHFFFAOYSA-N	0	0	395.846	5.421	20	5		GKBDRN
O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000006333618	209126407	/nfs/dbraw/zinc/12/64/07/209126407.db2.gz	VBPJPAADAPCFNV-UHFFFAOYSA-N	0	0	394.239	5.277	20	5		GKBDRN
COc1cc(C(=O)Nc2ccccc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000006338419	206218678	/nfs/dbraw/zinc/21/86/78/206218678.db2.gz	YRSWMKNKZMVQAY-UHFFFAOYSA-N	0	0	398.802	5.301	20	5		GKBDRN
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000019161020	207105970	/nfs/dbraw/zinc/10/59/70/207105970.db2.gz	HVODQOCCFFMGRQ-UHFFFAOYSA-N	0	0	392.255	5.193	20	5		GKBDRN
C[C@H](Sc1c(Cl)cccc1Cl)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000006847773	220971433	/nfs/dbraw/zinc/97/14/33/220971433.db2.gz	OJRCNYSGOKJZBZ-VIFPVBQESA-N	0	0	396.255	5.805	20	5		GKBDRN
CSc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc1	ZINC000007798003	221012872	/nfs/dbraw/zinc/01/28/72/221012872.db2.gz	PUCUUOMVZAGVBW-UHFFFAOYSA-N	0	0	385.470	5.001	20	5		GKBDRN
CCc1cccc(C)c1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000014428024	221311107	/nfs/dbraw/zinc/31/11/07/221311107.db2.gz	FMBXYXLPBDGCOL-UHFFFAOYSA-N	0	0	398.406	5.215	20	5		GKBDRN
C[C@@H](SCc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000018708919	210219657	/nfs/dbraw/zinc/21/96/57/210219657.db2.gz	NYDHQKRHSXCCLI-SNVBAGLBSA-N	0	0	385.272	5.162	20	5		GKBDRN
CCOc1ccc(Oc2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000006261531	212068887	/nfs/dbraw/zinc/06/88/87/212068887.db2.gz	AHBLTODMDMHMCX-UHFFFAOYSA-N	0	0	378.384	5.038	20	5		GKBDRN
CCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1	ZINC000006124716	212068375	/nfs/dbraw/zinc/06/83/75/212068375.db2.gz	FSKUZEXDQVRVSJ-UHFFFAOYSA-N	0	0	387.848	5.186	20	5		GKBDRN
O=[N+]([O-])c1ccc(-c2nnc(CSc3cc(Cl)ccc3Cl)o2)cc1	ZINC000006080170	209126511	/nfs/dbraw/zinc/12/65/11/209126511.db2.gz	YLZCZRVAYVEECK-UHFFFAOYSA-N	0	0	382.228	5.244	20	5		GKBDRN
CCOc1ccc(Oc2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000006261527	206218555	/nfs/dbraw/zinc/21/85/55/206218555.db2.gz	XWYMNZNBJCNPIF-UHFFFAOYSA-N	0	0	378.384	5.038	20	5		GKBDRN
Cc1ccccc1NC(=O)c1c(C)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1	ZINC000007848150	221014444	/nfs/dbraw/zinc/01/44/44/221014444.db2.gz	FMUIEBVWXJXLNT-UHFFFAOYSA-N	0	0	397.434	5.679	20	5		GKBDRN
O=C(Nc1ccccc1F)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1	ZINC000008289032	221035361	/nfs/dbraw/zinc/03/53/61/221035361.db2.gz	VAWVZJRKYXUJKL-UHFFFAOYSA-N	0	0	386.766	5.432	20	5		GKBDRN
O=C(Nc1ccc(OCc2ccccc2Cl)cc1)c1ccccc1[N+](=O)[O-]	ZINC000072005247	222202688	/nfs/dbraw/zinc/20/26/88/222202688.db2.gz	CPQDHNJZSLFENW-UHFFFAOYSA-N	0	0	382.803	5.080	20	5		GKBDRN