smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](NS(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)c1ccc2ccccc2c1	ZINC001309338214	1070708151	/nfs/dbraw/zinc/70/81/51/1070708151.db2.gz	NKODIFLYFZHQEH-GOSISDBHSA-N	0	2	452.847	3.733	20	5		JHBDLN
COC(=O)[C@@H](NS(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)c1ccc2ccccc2c1	ZINC001309338216	1070708403	/nfs/dbraw/zinc/70/84/03/1070708403.db2.gz	NKODIFLYFZHQEH-SFHVURJKSA-N	0	2	452.847	3.733	20	5		JHBDLN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(-c3nc(COc4ccc(F)cc4)no3)c2)c1	ZINC000904665062	1070980689	/nfs/dbraw/zinc/98/06/89/1070980689.db2.gz	GZCFVSVPFJDEJG-UHFFFAOYSA-N	0	2	486.437	3.869	20	5		JHBDLN
CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNC(=O)c1ccc([N+](=O)[O-])c2cccnc12	ZINC001306839783	1069653724	/nfs/dbraw/zinc/65/37/24/1069653724.db2.gz	PEHBGQDTCWYHAZ-SFHVURJKSA-N	0	2	459.506	3.996	20	5		JHBDLN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(-c3nc(COc4ccccc4F)no3)c2)c1	ZINC000904729126	1071006192	/nfs/dbraw/zinc/00/61/92/1071006192.db2.gz	VCACZRMHEALNNS-UHFFFAOYSA-N	0	2	486.437	3.869	20	5		JHBDLN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(-c3nc(Cn4cnc5ccccc54)no3)c2)c1	ZINC000904737396	1071006348	/nfs/dbraw/zinc/00/63/48/1071006348.db2.gz	WPNOBFKHBGBILO-UHFFFAOYSA-N	0	2	492.473	3.549	20	5		JHBDLN
COC1(c2noc(-c3cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3O)n2)CCCC1	ZINC000904835405	1071092175	/nfs/dbraw/zinc/09/21/75/1071092175.db2.gz	JVGUCPHTQCQZNI-UHFFFAOYSA-N	0	2	460.468	3.567	20	5		JHBDLN
O=[N+]([O-])c1cnc2cc(Br)ccc2c1NCc1nnc(COc2ccccc2)[nH]1	ZINC001307098886	1069890771	/nfs/dbraw/zinc/89/07/71/1069890771.db2.gz	SGNRPJHRWTUXLI-UHFFFAOYSA-N	0	2	455.272	3.637	20	5		JHBDLN
COc1ccccc1-c1noc(-c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)n1	ZINC000904270842	1070789207	/nfs/dbraw/zinc/78/92/07/1070789207.db2.gz	OXJKLYIXISXDEO-UHFFFAOYSA-N	0	2	468.447	3.827	20	5		JHBDLN
COc1ccc([C@@H]2CCN(c3ccc(F)cc3[N+](=O)[O-])C[C@@H]2NC(=O)C(F)(F)F)cc1F	ZINC001307160962	1069901665	/nfs/dbraw/zinc/90/16/65/1069901665.db2.gz	NPILAECJWMIRTR-ZFWWWQNUSA-N	0	2	459.371	3.923	20	5		JHBDLN
Cc1ccnc(-c2noc(-c3cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3O)n2)c1	ZINC000904941216	1071217487	/nfs/dbraw/zinc/21/74/87/1071217487.db2.gz	VVSWTSWBYAIZLA-UHFFFAOYSA-N	0	2	453.436	3.522	20	5		JHBDLN
COc1cc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc([N+](=O)[O-])c1C	ZINC001306338403	1068775303	/nfs/dbraw/zinc/77/53/03/1068775303.db2.gz	BPUAVSOHMKRJPP-UHFFFAOYSA-N	0	2	459.324	3.933	20	5		JHBDLN
Cc1c(Cl)cc(S(=O)(=O)N[C@H](C)c2ccc(N3CCC[NH+]=C3[O-])cc2)cc1[N+](=O)[O-]	ZINC001309541159	1070840262	/nfs/dbraw/zinc/84/02/62/1070840262.db2.gz	OHWFIRINYMHLKZ-CYBMUJFWSA-N	0	2	452.920	3.516	20	5		JHBDLN
O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)NCC(F)(F)c1cccc(F)c1	ZINC001309661014	1070908417	/nfs/dbraw/zinc/90/84/17/1070908417.db2.gz	SAFOPAULXPWBPX-UHFFFAOYSA-N	0	2	457.199	3.706	20	5		JHBDLN
Cc1c(Cl)cc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC[NH+]=C3[O-])cc2)cc1[N+](=O)[O-]	ZINC001309541160	1070840608	/nfs/dbraw/zinc/84/06/08/1070840608.db2.gz	OHWFIRINYMHLKZ-ZDUSSCGKSA-N	0	2	452.920	3.516	20	5		JHBDLN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(-c3nc(COc4cccc(F)c4)no3)c2)c1	ZINC000904721774	1071006251	/nfs/dbraw/zinc/00/62/51/1071006251.db2.gz	WSUUCHFCWCSZOB-UHFFFAOYSA-N	0	2	486.437	3.869	20	5		JHBDLN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(-c3nc(-c4ccccc4F)no3)c2)c1	ZINC000904773191	1071023440	/nfs/dbraw/zinc/02/34/40/1071023440.db2.gz	CUKYGQKLFKJLEM-UHFFFAOYSA-N	0	2	456.411	3.957	20	5		JHBDLN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(-c3nc(COc4ccccc4)no3)c2)c1	ZINC000904304504	1070809955	/nfs/dbraw/zinc/80/99/55/1070809955.db2.gz	GCBPUPVJOIECMY-UHFFFAOYSA-N	0	2	468.447	3.730	20	5		JHBDLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1	ZINC000033471649	521984206	/nfs/dbraw/zinc/98/42/06/521984206.db2.gz	CXZIQLNSBYCSBE-YWEYNIOJSA-N	0	2	474.267	3.904	20	5		JHBDLN
CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)c1ccc([N+](=O)[O-])c2cccnc12	ZINC001306839782	1069653702	/nfs/dbraw/zinc/65/37/02/1069653702.db2.gz	PEHBGQDTCWYHAZ-GOSISDBHSA-N	0	2	459.506	3.996	20	5		JHBDLN