smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000013546424	518659764	/nfs/dbraw/zinc/65/97/64/518659764.db2.gz	DBZPCRFESPSQGG-WEVVVXLNSA-N	-2	3	363.351	1.122	40	30		FDEBHL
COc1cc(/C=N/[O-])cc(I)c1OCC(=O)[O-]	ZINC000013747699	518667794	/nfs/dbraw/zinc/66/77/94/518667794.db2.gz	AWXKUQHHBFUWIU-UUILKARUSA-N	-2	3	351.096	1.571	40	30		FDEBHL
C=CCC1(OC(C)=O)Cc2c([O-])c([O-])c(n2OC(=O)c2ccccc2)C1	ZINC000104215419	222353111	/nfs/dbraw/zinc/35/31/11/222353111.db2.gz	HJHJIHHVMPTNQS-HUUCEWRRSA-N	-2	3	357.362	1.621	40	30		FDEBHL
C/N=C1/SC(=Cc2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])C(=O)N1C	ZINC000408847902	570691641	/nfs/dbraw/zinc/69/16/41/570691641.db2.gz	WQRJLWAOGRGGIU-INMRCEDASA-N	-2	3	374.447	1.125	40	30		FDEBHL
CCCc1cc(=O)[n-]c(SCC(=O)[N-]c2nnnn2N=C(C)C)n1	ZINC000020595826	521383778	/nfs/dbraw/zinc/38/37/78/521383778.db2.gz	WIWMVEUYCVGZFY-UHFFFAOYSA-N	-2	3	350.408	1.096	40	30		FDEBHL
C/N=C1/SC(=Cc2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])C(=O)N1C	ZINC000408847899	263500650	/nfs/dbraw/zinc/50/06/50/263500650.db2.gz	WQRJLWAOGRGGIU-GKZDTBPDSA-N	-2	3	374.447	1.125	40	30		FDEBHL
N#Cc1nc(C=C([O-])c2ccncc2)c(C=C([O-])c2ccncc2)nc1C#N	ZINC000001588972	518232377	/nfs/dbraw/zinc/23/23/77/518232377.db2.gz	KIMLCWMTXAGSNX-UHFFFAOYSA-N	-2	3	368.356	1.861	40	30		FDEBHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C\c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000017147979	220206975	/nfs/dbraw/zinc/20/69/75/220206975.db2.gz	VLVJIQLQZUBUMO-ZSOIEALJSA-N	-2	3	366.311	1.521	40	30		FDEBHL
COc1cc(Br)cc(C=Nn2c(=O)c(C)n[n-]c2=S)c1[O-]	ZINC000008228574	518464163	/nfs/dbraw/zinc/46/41/63/518464163.db2.gz	JMLGUHKORSXXGW-LHHJGKSTSA-N	-2	3	371.216	1.968	40	30		FDEBHL
Cn1c2ccccc2c([O-])c(-c2[n-][nH]c(=O)c2N=Nc2ccccc2)c1=O	ZINC000100353818	525213542	/nfs/dbraw/zinc/21/35/42/525213542.db2.gz	JFMCCDYEJFJKGC-UHFFFAOYSA-N	-2	3	361.361	1.546	40	30		FDEBHL
C=CCN1C(=O)C(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[N-]C1=S	ZINC000408901797	570696223	/nfs/dbraw/zinc/69/62/23/570696223.db2.gz	CKTYWYYHUZVBJJ-PCRWRXJSSA-N	-2	3	368.418	1.381	40	30		FDEBHL
C=CCC1(OC(C)=O)Cc2c([O-])c([O-])c(n2OC(=O)c2ccccc2)C1	ZINC000104215427	209258956	/nfs/dbraw/zinc/25/89/56/209258956.db2.gz	HJHJIHHVMPTNQS-GJZGRUSLSA-N	-2	3	357.362	1.621	40	30		FDEBHL
C=CCN1C(=O)C(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[N-]C1=S	ZINC000408901796	570695996	/nfs/dbraw/zinc/69/59/96/570695996.db2.gz	CKTYWYYHUZVBJJ-LFGHMXSPSA-N	-2	3	368.418	1.381	40	30		FDEBHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1	ZINC000223020595	537517382	/nfs/dbraw/zinc/51/73/82/537517382.db2.gz	IKERJDYNJHMNJG-UHFFFAOYSA-N	-2	3	365.436	1.925	40	30		FDEBHL
CCOC([O-])=NC(=O)CSc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000004945729	518321879	/nfs/dbraw/zinc/32/18/79/518321879.db2.gz	IEQHYZWHKGGXDR-UHFFFAOYSA-N	-2	3	353.381	1.532	40	30		FDEBHL
CCOC(=O)[N-]C(=O)CSc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000004945729	518321888	/nfs/dbraw/zinc/32/18/88/518321888.db2.gz	IEQHYZWHKGGXDR-UHFFFAOYSA-N	-2	3	353.381	1.532	40	30		FDEBHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000001758577	518234589	/nfs/dbraw/zinc/23/45/89/518234589.db2.gz	VLVJIQLQZUBUMO-RIYZIHGNSA-N	-2	3	366.311	1.521	40	30		FDEBHL
N#Cc1nc(C=C([O-])c2ccccn2)c(C=C([O-])c2ccccn2)nc1C#N	ZINC000001588973	518232330	/nfs/dbraw/zinc/23/23/30/518232330.db2.gz	JMPHLGWPNOWFTR-UHFFFAOYSA-N	-2	3	368.356	1.861	40	30		FDEBHL