smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1-c1ccc(C[C@H](NC(=O)Cc2ccccc2[N+](=O)[O-])C(=O)[O-])cc1	ZINC000013445243	562986860	/nfs/dbraw/zinc/98/68/60/562986860.db2.gz	JOCNCMRDJVNCQN-FQEVSTJZSA-N	-1	0	434.448	3.625	1	5		IHBFRM
COc1ccc(-c2c(N)n(-c3cccc(C(=O)[O-])c3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1	ZINC000001653323	562923870	/nfs/dbraw/zinc/92/38/70/562923870.db2.gz	KRUIPIICEHGIGJ-UHFFFAOYSA-N	-1	0	431.404	3.855	1	5		IHBFRM
O=C([O-])[C@@H]1C[C@@H]2O[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000003784283	562937778	/nfs/dbraw/zinc/93/77/78/562937778.db2.gz	GCLAPTFOXMTNSU-BKNZZOIVSA-N	-1	0	437.411	3.918	1	5		IHBFRM
CCc1cc(NCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nnn[n-]2)n2nccc2n1	ZINC000013742173	563003414	/nfs/dbraw/zinc/00/34/14/563003414.db2.gz	ANIKSCLODKRPIM-UHFFFAOYSA-N	-1	0	448.490	3.751	1	5		IHBFRM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(F)c(-c2c3c(ccc2O)OCO3)c1	ZINC000040421962	563102323	/nfs/dbraw/zinc/10/23/23/563102323.db2.gz	OKWFAHMASOHVES-UHFFFAOYSA-N	-1	0	432.385	3.636	1	5		IHBFRM
O=C([O-])c1ccc(-n2c(=O)c3cc(O)ccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1	ZINC000058592725	563145708	/nfs/dbraw/zinc/14/57/08/563145708.db2.gz	PMBXHIPVWSZYMJ-NYYWCZLTSA-N	-1	0	429.388	3.868	1	5		IHBFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccc([N+](=O)[O-])cc2)[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000027210420	563040947	/nfs/dbraw/zinc/04/09/47/563040947.db2.gz	YDNWGSUFTIIDAZ-FQEVSTJZSA-N	-1	0	441.440	3.556	1	5		IHBFRM
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CC(C(=O)[O-])C2)ccc1[N+](=O)[O-]	ZINC000013553382	562992833	/nfs/dbraw/zinc/99/28/33/562992833.db2.gz	NALDWZBDPNWKEG-CFLQYTFWSA-N	-1	0	433.505	3.532	1	5		IHBFRM
COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C(=O)CCC(=O)[O-]	ZINC000001633151	132246185	/nfs/dbraw/zinc/24/61/85/132246185.db2.gz	ODJDZYFHAFWCHK-UHFFFAOYSA-N	-1	0	439.464	3.781	1	5		IHBFRM
O=C(COc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)COc1ccc(C(=O)[O-])cc1	ZINC000013472825	562988132	/nfs/dbraw/zinc/98/81/32/562988132.db2.gz	AAUFAGRZNAKLLR-UHFFFAOYSA-N	-1	0	437.404	3.899	1	5		IHBFRM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2OCc2ccccc2)cc1	ZINC000029151229	563076325	/nfs/dbraw/zinc/07/63/25/563076325.db2.gz	OYLIDVYWZUSOSJ-UHFFFAOYSA-N	-1	0	429.410	3.883	1	5		IHBFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)Cc2cccc([N+](=O)[O-])c2)C(=O)[O-])cc1	ZINC000013445246	562986838	/nfs/dbraw/zinc/98/68/38/562986838.db2.gz	NZPDNKMDJILECK-NRFANRHFSA-N	-1	0	434.448	3.625	1	5		IHBFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000026383856	563031557	/nfs/dbraw/zinc/03/15/57/563031557.db2.gz	OOCWNFXITFHVGC-SNVBAGLBSA-N	-1	0	433.269	3.566	1	5		IHBFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000027554450	563043664	/nfs/dbraw/zinc/04/36/64/563043664.db2.gz	OJNQCUZKRUOLMJ-SNVBAGLBSA-N	-1	0	433.269	3.566	1	5		IHBFRM
Cc1ccc(-c2nc3c([nH]2)c(Br)cc2c3C(=O)[N-]C(=O)C2(C)C)cc1[N+](=O)[O-]	ZINC000045287688	563128508	/nfs/dbraw/zinc/12/85/08/563128508.db2.gz	WSOKCMVNHOQAHA-UHFFFAOYSA-N	-1	0	443.257	3.757	1	5		IHBFRM
O=C([O-])CCC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3Cc4ccc([N+](=O)[O-])cc4C3)[C@H]2C1	ZINC000026149035	563028900	/nfs/dbraw/zinc/02/89/00/563028900.db2.gz	DJJWXLVUVROWNW-LZTVBHMTSA-N	-1	0	441.524	3.815	1	5		IHBFRM
COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)[C@@H](O)C4	ZINC000014455726	291368779	/nfs/dbraw/zinc/36/87/79/291368779.db2.gz	YHXWPTCZEWMDBD-SFHVURJKSA-N	-1	0	426.465	3.949	1	5	biogenic,in-vitro	IHBFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000013863136	563013293	/nfs/dbraw/zinc/01/32/93/563013293.db2.gz	OOCWNFXITFHVGC-JTQLQIEISA-N	-1	0	433.269	3.566	1	5		IHBFRM
O=c1[n-]n([C@@H](c2ccccc2)c2ccncc2)c(=O)c2c(O)c3ccc(Cl)cc3nc12	ZINC000013919731	563013995	/nfs/dbraw/zinc/01/39/95/563013995.db2.gz	DYLOIAAJAFNBQY-FQEVSTJZSA-N	-1	0	430.851	3.630	1	5		IHBFRM
COc1c(I)c2oc(-c3ccccc3)cc(=O)c2c([O-])c1[N+](=O)[O-]	ZINC000027997520	563049124	/nfs/dbraw/zinc/04/91/24/563049124.db2.gz	WBOUTSVWMRPMCK-UHFFFAOYSA-N	-1	0	439.161	3.687	1	5		IHBFRM
O=c1nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c(=O)[n-]1	ZINC000013755537	563004241	/nfs/dbraw/zinc/00/42/41/563004241.db2.gz	HSCXTHHTKKRYMG-UHFFFAOYSA-N	-1	0	426.276	3.611	1	5		IHBFRM
C[C@H]1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc([N+](=O)[O-])cc2)C1	ZINC000027105100	563039869	/nfs/dbraw/zinc/03/98/69/563039869.db2.gz	ANGXAPSYNQSTTC-ZDUSSCGKSA-N	-1	0	425.416	3.973	1	5		IHBFRM
O=C([O-])CCC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3Cc4ccc([N+](=O)[O-])cc4C3)[C@@H]2C1	ZINC000026149052	563028958	/nfs/dbraw/zinc/02/89/58/563028958.db2.gz	DJJWXLVUVROWNW-RWALCNHGSA-N	-1	0	441.524	3.815	1	5		IHBFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc1	ZINC000013445240	562986862	/nfs/dbraw/zinc/98/68/62/562986862.db2.gz	QQFPCMYQGJRPSV-NRFANRHFSA-N	-1	0	434.448	3.625	1	5		IHBFRM
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1	ZINC000035861393	563090151	/nfs/dbraw/zinc/09/01/51/563090151.db2.gz	MJWCVXQRFGJITF-UHFFFAOYSA-N	-1	0	432.502	3.967	1	5		IHBFRM
CCCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1	ZINC000035919884	563090380	/nfs/dbraw/zinc/09/03/80/563090380.db2.gz	ACMVNXRJVDQYIR-UHFFFAOYSA-N	-1	0	426.539	3.908	1	5		IHBFRM
O=c1[n-]n([C@H](c2ccccc2)c2ccncc2)c(=O)c2c(O)c3ccc(Cl)cc3nc12	ZINC000013919732	563014046	/nfs/dbraw/zinc/01/40/46/563014046.db2.gz	DYLOIAAJAFNBQY-HXUWFJFHSA-N	-1	0	430.851	3.630	1	5		IHBFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccc([N+](=O)[O-])cc2)[C@@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000027210417	563040924	/nfs/dbraw/zinc/04/09/24/563040924.db2.gz	YDNWGSUFTIIDAZ-HXUWFJFHSA-N	-1	0	441.440	3.556	1	5		IHBFRM
O=c1cc(COc2cc(Cl)cc(Cl)c2)[n-]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000095556751	563181560	/nfs/dbraw/zinc/18/15/60/563181560.db2.gz	VPEHAQXCBRWENL-UHFFFAOYSA-N	-1	0	425.184	3.868	1	5		IHBFRM
O=[N+]([O-])c1cc([O-])c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2	ZINC000006718565	562948236	/nfs/dbraw/zinc/94/82/36/562948236.db2.gz	YRQLRCRBEYSAIN-UHFFFAOYSA-N	-1	0	426.410	3.675	1	5		IHBFRM
C[C@@H]1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc([N+](=O)[O-])cc2)C1	ZINC000027105097	563039914	/nfs/dbraw/zinc/03/99/14/563039914.db2.gz	ANGXAPSYNQSTTC-CYBMUJFWSA-N	-1	0	425.416	3.973	1	5		IHBFRM
C[C@@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000013840033	563012279	/nfs/dbraw/zinc/01/22/79/563012279.db2.gz	OJNQCUZKRUOLMJ-JTQLQIEISA-N	-1	0	433.269	3.566	1	5		IHBFRM