smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C	ZINC000049068785	563137548	/nfs/dbraw/zinc/13/75/48/563137548.db2.gz	DLJMJMNOTDIFTH-XMMPIXPASA-N	-1	2	435.432	2.849	1	30		IFEFLM
COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C	ZINC000049068785	563137551	/nfs/dbraw/zinc/13/75/51/563137551.db2.gz	DLJMJMNOTDIFTH-XMMPIXPASA-N	-1	2	435.432	2.849	1	30		IFEFLM
COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C	ZINC000049068785	563137553	/nfs/dbraw/zinc/13/75/53/563137553.db2.gz	DLJMJMNOTDIFTH-XMMPIXPASA-N	-1	2	435.432	2.849	1	30		IFEFLM
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN([P@](=O)([O-])O)C/C1=C\c1ccc([N+](=O)[O-])cc1	ZINC000064526963	563154387	/nfs/dbraw/zinc/15/43/87/563154387.db2.gz	ZCOSBICSRCCJDF-KAVGSWPWSA-N	-1	2	445.324	2.947	1	30		IFEFLM
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN([P@@](=O)([O-])O)C/C1=C\c1ccc([N+](=O)[O-])cc1	ZINC000064526963	563154388	/nfs/dbraw/zinc/15/43/88/563154388.db2.gz	ZCOSBICSRCCJDF-KAVGSWPWSA-N	-1	2	445.324	2.947	1	30		IFEFLM
CC(=O)C1=C([O-])C=C2Oc3c(c(O)cc4c3C(=O)N[C@](C)(c3ccccc3)O4)[C@]2(C)C1=O	ZINC000040935732	563112657	/nfs/dbraw/zinc/11/26/57/563112657.db2.gz	FYOYVLXMWPZKPL-RPWUZVMVSA-N	-1	2	433.416	2.905	1	30		IFEFLM
CC(=O)C1=C([O-])[C@@]2(C)c3c(c4c(cc3O)O[C@@](C)(c3ccccc3)NC4=O)OC2=CC1=O	ZINC000040935732	563112658	/nfs/dbraw/zinc/11/26/58/563112658.db2.gz	FYOYVLXMWPZKPL-RPWUZVMVSA-N	-1	2	433.416	2.905	1	30		IFEFLM
CC([O-])=C1C(=O)C=C2Oc3c(c(O)cc4c3C(=O)N[C@](C)(c3ccccc3)O4)[C@]2(C)C1=O	ZINC000040935732	563112659	/nfs/dbraw/zinc/11/26/59/563112659.db2.gz	FYOYVLXMWPZKPL-RPWUZVMVSA-N	-1	2	433.416	2.905	1	30		IFEFLM
CC(=O)C1=C([O-])C=C2Oc3c(c(O)cc4c3C(=O)N[C@@](C)(c3ccccc3)O4)[C@]2(C)C1=O	ZINC000040935730	563112635	/nfs/dbraw/zinc/11/26/35/563112635.db2.gz	FYOYVLXMWPZKPL-DNQXCXABSA-N	-1	2	433.416	2.905	1	30		IFEFLM
CC(=O)C1=C([O-])[C@@]2(C)c3c(c4c(cc3O)O[C@](C)(c3ccccc3)NC4=O)OC2=CC1=O	ZINC000040935730	563112637	/nfs/dbraw/zinc/11/26/37/563112637.db2.gz	FYOYVLXMWPZKPL-DNQXCXABSA-N	-1	2	433.416	2.905	1	30		IFEFLM
CC([O-])=C1C(=O)C=C2Oc3c(c(O)cc4c3C(=O)N[C@@](C)(c3ccccc3)O4)[C@]2(C)C1=O	ZINC000040935730	563112639	/nfs/dbraw/zinc/11/26/39/563112639.db2.gz	FYOYVLXMWPZKPL-DNQXCXABSA-N	-1	2	433.416	2.905	1	30		IFEFLM
O=C1/C(=C/c2ccccc2[N+](=O)[O-])CN([P@](=O)([O-])O)C/C1=C\c1ccccc1[N+](=O)[O-]	ZINC000064503705	563153851	/nfs/dbraw/zinc/15/38/51/563153851.db2.gz	GFJAUDPBLZMEKY-KAVGSWPWSA-N	-1	2	445.324	2.947	1	30		IFEFLM
O=C1/C(=C/c2ccccc2[N+](=O)[O-])CN([P@@](=O)([O-])O)C/C1=C\c1ccccc1[N+](=O)[O-]	ZINC000064503705	563153853	/nfs/dbraw/zinc/15/38/53/563153853.db2.gz	GFJAUDPBLZMEKY-KAVGSWPWSA-N	-1	2	445.324	2.947	1	30		IFEFLM
CCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)[P@](=O)([O-])O)c1	ZINC000095589173	563189540	/nfs/dbraw/zinc/18/95/40/563189540.db2.gz	FVSSRPIVFWAJLK-UHFFFAOYSA-O	-1	2	441.422	2.698	1	30		IFEFLM
CCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)c1	ZINC000095589173	563189539	/nfs/dbraw/zinc/18/95/39/563189539.db2.gz	FVSSRPIVFWAJLK-UHFFFAOYSA-O	-1	2	441.422	2.698	1	30		IFEFLM
Cc1ccc(S(=O)(=O)Nn2c([O-])c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1	ZINC000001650967	562923824	/nfs/dbraw/zinc/92/38/24/562923824.db2.gz	FNXXYNFLDWNTAV-UHFFFAOYSA-N	-1	2	440.868	2.858	1	30		IFEFLM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[P@@](=O)([O-])O	ZINC000096902948	563197525	/nfs/dbraw/zinc/19/75/25/563197525.db2.gz	UDORHMPKTOBCSF-HJTSIMOOSA-N	-1	2	426.446	2.784	1	30		IFEFLM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[P@](=O)([O-])O	ZINC000096902948	563197526	/nfs/dbraw/zinc/19/75/26/563197526.db2.gz	UDORHMPKTOBCSF-HJTSIMOOSA-N	-1	2	426.446	2.784	1	30		IFEFLM
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN([P@](=O)([O-])O)C/C1=C\c1cccc([N+](=O)[O-])c1	ZINC000064512213	563154147	/nfs/dbraw/zinc/15/41/47/563154147.db2.gz	LBRFBOPRZJVESH-BGPOSVGRSA-N	-1	2	445.324	2.947	1	30		IFEFLM
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN([P@@](=O)([O-])O)C/C1=C\c1cccc([N+](=O)[O-])c1	ZINC000064512213	563154149	/nfs/dbraw/zinc/15/41/49/563154149.db2.gz	LBRFBOPRZJVESH-BGPOSVGRSA-N	-1	2	445.324	2.947	1	30		IFEFLM