smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1	ZINC000001846327	562924898	/nfs/dbraw/zinc/92/48/98/562924898.db2.gz	OFKRKCHCYWQZLY-XHBSWPGZSA-N	-1	0	440.503	-0.184	10	0	in-man	IBAERM
O=C([O-])COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2	ZINC000004259929	291308524	/nfs/dbraw/zinc/30/85/24/291308524.db2.gz	RENWFIHEPHYDRN-BNBDDXAPSA-N	-1	0	449.376	-0.881	10	0	biogenic	IBAERM
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000013805260	556743239	/nfs/dbraw/zinc/74/32/39/556743239.db2.gz	WOKXEQLPBLLWHC-IHRRRGAJSA-N	-1	0	427.479	-0.456	10	0		IBAERM
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000017020746	556653349	/nfs/dbraw/zinc/65/33/49/556653349.db2.gz	XSSGVGGOUZKLAR-DHGKCCLASA-N	-1	0	443.327	-0.252	10	0	in-vitro	IBAERM
O=C([O-])[C@H]1O[C@@H](ONC(=O)CCCCCCC(=O)Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000028703184	556459051	/nfs/dbraw/zinc/45/90/51/556459051.db2.gz	AGXZHORDQQELAH-JNIAIEOXSA-N	-1	0	440.449	-0.094	10	0	in-vitro	IBAERM
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C	ZINC000029123719	563074051	/nfs/dbraw/zinc/07/40/51/563074051.db2.gz	SZNGISRDKLUUNN-YLXLXVFQSA-N	-1	0	430.502	-0.561	10	0		IBAERM
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C	ZINC000029123775	563074008	/nfs/dbraw/zinc/07/40/08/563074008.db2.gz	WLJWJOQWLPAHIE-YLXLXVFQSA-N	-1	0	430.502	-0.561	10	0		IBAERM
CC(C)N(C(C)C)C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-])N(C(C)C)C(C)C	ZINC000031308818	291305278	/nfs/dbraw/zinc/30/52/78/291305278.db2.gz	RVSTWRHIGKXTLG-WCXIOVBPSA-N	-1	0	436.546	-0.379	10	0	biogenic,in-vitro	IBAERM
Cc1ccc(C(=O)c2ccc(CC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)n2C)cc1	ZINC000031456738	571743243	/nfs/dbraw/zinc/74/32/43/571743243.db2.gz	MEFIGCPEYJZFFC-ZFORQUDYSA-N	-1	0	433.413	-0.458	10	0	endogenous,world	IBAERM
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000032107068	569257562	/nfs/dbraw/zinc/25/75/62/569257562.db2.gz	TWJAABKYRVOWDS-XVIXHAIJSA-N	-1	0	443.327	-0.252	10	0		IBAERM
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000034609598	556579986	/nfs/dbraw/zinc/57/99/86/556579986.db2.gz	XSSGVGGOUZKLAR-KSTCHIGDSA-N	-1	0	443.327	-0.252	10	0	in-vitro	IBAERM
O=C([O-])[C@@H]1O[C@H](OC(=O)[C@H]2CCn3c(C(=O)c4ccccc4)ccc32)[C@@H](O)[C@H](O)[C@H]1O	ZINC000044021268	568745851	/nfs/dbraw/zinc/74/58/51/568745851.db2.gz	OAKSFFKSMVSYJD-CHATXHBRSA-N	-1	0	431.397	-0.358	10	0	in-vitro	IBAERM
O=C([O-])[C@@H]1O[C@H](OC(=O)[C@@H]2CCn3c(C(=O)c4ccccc4)ccc32)[C@@H](O)[C@H](O)[C@H]1O	ZINC000044021271	568745891	/nfs/dbraw/zinc/74/58/91/568745891.db2.gz	OAKSFFKSMVSYJD-XBDXFQMBSA-N	-1	0	431.397	-0.358	10	0	in-vitro	IBAERM
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SCCC(=O)[O-]	ZINC000044170768	557375599	/nfs/dbraw/zinc/37/55/99/557375599.db2.gz	WLORUKFYOHVXSC-CMZRPVNOSA-N	-1	0	435.451	-0.150	10	0	in-vitro	IBAERM
Nc1nnc2[nH]c(=O)c(C(=C([O-])c3cccs3)c3nn4c(N)nnc4[nH]c3=O)nn12	ZINC000048552250	569258335	/nfs/dbraw/zinc/25/83/35/569258335.db2.gz	OYTVLVAFTACKLX-UHFFFAOYSA-N	-1	0	426.382	-0.996	10	0		IBAERM
Nc1c(CC(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)c1ccccc1	ZINC000077270870	569293139	/nfs/dbraw/zinc/29/31/39/569293139.db2.gz	YHXPKRBNQLGSSL-ZFORQUDYSA-N	-1	0	431.397	-0.522	10	0	in-vitro	IBAERM
Nc1nnc(-c2cccc(Cl)c2Cl)c(N[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)n1	ZINC000077301737	569293399	/nfs/dbraw/zinc/29/33/99/569293399.db2.gz	RARLFTPVZSDFBL-XPORZQOISA-N	-1	0	432.220	-0.268	10	0	in-vitro	IBAERM
O=C([O-])[C@H]1O[C@@H](OC(=O)N2C[C@@H]3C[C@H](C2)c2cc4nccnc4cc23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077320026	556848564	/nfs/dbraw/zinc/84/85/64/556848564.db2.gz	FXQDTLDLQVLSRG-UISDBUMBSA-N	-1	0	431.401	-0.455	10	0	in-vitro	IBAERM
O=C1C=C([O-])C=C2OC(c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(=O)C(O)=C12	ZINC000096095403	568933897	/nfs/dbraw/zinc/93/38/97/568933897.db2.gz	AUCGRWHWAGXNQS-HMGRVEAOSA-N	-1	0	448.380	-0.245	10	0	in-vitro	IBAERM
O=C1C=C([O-])C=C2OC(c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)C(=O)C(O)=C12	ZINC000257380913	291309925	/nfs/dbraw/zinc/30/99/25/291309925.db2.gz	AUCGRWHWAGXNQS-VBMWRFCVSA-N	-1	0	448.380	-0.245	10	0		IBAERM
O=C1C=C([O-])C=C2OC(c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)C(=O)C(O)=C12	ZINC000257380914	291309924	/nfs/dbraw/zinc/30/99/24/291309924.db2.gz	AUCGRWHWAGXNQS-YGXKTJSJSA-N	-1	0	448.380	-0.245	10	0		IBAERM
N=c1nc(N)c(-c2cccc(Cl)c2Cl)nn1[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000377853489	568761155	/nfs/dbraw/zinc/76/11/55/568761155.db2.gz	HWTPQDFYUVOASJ-XPORZQOISA-N	-1	0	432.220	-0.791	10	0	in-man	IBAERM
N=c1nc(N)c(-c2cccc(Cl)c2Cl)nn1[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000407947267	556803801	/nfs/dbraw/zinc/80/38/01/556803801.db2.gz	HWTPQDFYUVOASJ-JPYZYGQNSA-N	-1	0	432.220	-0.791	10	0		IBAERM