smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000001898902	568742217	/nfs/dbraw/zinc/74/22/17/568742217.db2.gz	JCLZCNFJUQDFRX-UHFFFAOYSA-N	-1	0	438.404	-0.031	50	30		IBEARM
O=S(=O)(NCCO)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NCCO)ccc1-2	ZINC000001956085	555726590	/nfs/dbraw/zinc/72/65/90/555726590.db2.gz	ZQCXIUDJHILNAK-UHFFFAOYSA-N	-1	0	441.487	-0.565	50	30		IBEARM
O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000002516006	555785131	/nfs/dbraw/zinc/78/51/31/555785131.db2.gz	VHYRLCJMMJQUBY-ZDUSSCGKSA-N	-1	0	436.398	-0.088	50	30	in-vitro	IBEARM
COCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1	ZINC000003830453	555946909	/nfs/dbraw/zinc/94/69/09/555946909.db2.gz	WYUSVOMTXWRGEK-HBWVYFAYSA-N	-1	0	427.464	-0.539	50	30	fda	IBEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	ZINC000004059755	556528103	/nfs/dbraw/zinc/52/81/03/556528103.db2.gz	OFVLGDICTFRJMM-RUTVZWRASA-N	-1	0	444.440	-0.214	50	30	world	IBEARM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004215819	555976690	/nfs/dbraw/zinc/97/66/90/555976690.db2.gz	OFVLGDICTFRJMM-PMXORCKASA-N	-1	0	444.440	-0.214	50	30	in-man	IBEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000004807269	562943611	/nfs/dbraw/zinc/94/36/11/562943611.db2.gz	OFVLGDICTFRJMM-IRJIAJLHSA-N	-1	0	444.440	-0.214	50	30		IBEARM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000008681705	556199238	/nfs/dbraw/zinc/19/92/38/556199238.db2.gz	JBIWCJUYHHGXTC-ZANMZITMSA-N	-1	0	444.440	-0.348	50	30	biogenic	IBEARM
COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)[O-])c1OC	ZINC000009070589	523450637	/nfs/dbraw/zinc/45/06/37/523450637.db2.gz	GJNLUEQYOLTEMB-AWQFTUOYSA-N	-1	0	446.420	-0.413	50	30		IBEARM
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000013783443	557836561	/nfs/dbraw/zinc/83/65/61/557836561.db2.gz	MHIGBKBJSQVXNH-MLIDHKFDSA-N	-1	0	442.424	-0.438	50	30		IBEARM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000016248871	556594515	/nfs/dbraw/zinc/59/45/15/556594515.db2.gz	JBIWCJUYHHGXTC-NYGPLGGXSA-N	-1	0	444.440	-0.348	50	30	biogenic	IBEARM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000016248873	556594471	/nfs/dbraw/zinc/59/44/71/556594471.db2.gz	JBIWCJUYHHGXTC-HKRBQSTLSA-N	-1	0	444.440	-0.348	50	30	biogenic	IBEARM
Cn1c2nc(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O	ZINC000017251568	557043113	/nfs/dbraw/zinc/04/31/13/557043113.db2.gz	FKIXRBUEBRFTAT-UHFFFAOYSA-N	-1	0	442.367	-0.405	50	30		IBEARM
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3[C@H](O)[C@H]21	ZINC000021984604	525716212	/nfs/dbraw/zinc/71/62/12/525716212.db2.gz	JBIWCJUYHHGXTC-ACUBJMGKSA-N	-1	0	444.440	-0.348	50	30		IBEARM
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000025072404	569587284	/nfs/dbraw/zinc/58/72/84/569587284.db2.gz	MHIGBKBJSQVXNH-LCGMSONLSA-N	-1	0	442.424	-0.438	50	30		IBEARM
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000035883781	518669233	/nfs/dbraw/zinc/66/92/33/518669233.db2.gz	MHIGBKBJSQVXNH-DZZAAQMJSA-N	-1	0	442.424	-0.438	50	30		IBEARM
COCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1	ZINC000038321403	522916008	/nfs/dbraw/zinc/91/60/08/522916008.db2.gz	WYUSVOMTXWRGEK-LMCFTXQDSA-N	-1	0	427.464	-0.539	50	30		IBEARM
NC(=N[N+](=O)[O-])NCCC[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)[O-]	ZINC000041107664	526812826	/nfs/dbraw/zinc/81/28/26/526812826.db2.gz	PXWBCBHMMITAPB-LBPRGKRZSA-N	-1	0	428.427	-0.821	50	30		IBEARM
NC(=N[N+](=O)[O-])NCCC[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)[O-]	ZINC000041107666	526812783	/nfs/dbraw/zinc/81/27/83/526812783.db2.gz	PXWBCBHMMITAPB-GFCCVEGCSA-N	-1	0	428.427	-0.821	50	30		IBEARM
O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000076945263	526456163	/nfs/dbraw/zinc/45/61/63/526456163.db2.gz	VHYRLCJMMJQUBY-CYBMUJFWSA-N	-1	0	436.398	-0.088	50	30	in-vitro	IBEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000084441937	568928585	/nfs/dbraw/zinc/92/85/85/568928585.db2.gz	OFVLGDICTFRJMM-WESIUVDSSA-N	-1	0	444.440	-0.214	50	30	biogenic,fda	IBEARM
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000085650610	518668303	/nfs/dbraw/zinc/66/83/03/518668303.db2.gz	MHIGBKBJSQVXNH-IWVLMIASSA-N	-1	0	442.424	-0.438	50	30	biogenic,world	IBEARM
O=C([O-])CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000104530508	568904362	/nfs/dbraw/zinc/90/43/62/568904362.db2.gz	QMACGMMKGUAJOY-UHFFFAOYSA-N	-1	0	435.426	-0.459	50	30		IBEARM
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000106046010	557137780	/nfs/dbraw/zinc/13/77/80/557137780.db2.gz	JBIWCJUYHHGXTC-HEMWUFRKSA-N	-1	0	444.440	-0.348	50	30		IBEARM
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000169296007	518668897	/nfs/dbraw/zinc/66/88/97/518668897.db2.gz	MHIGBKBJSQVXNH-HWLDRHTQSA-N	-1	0	442.424	-0.438	50	30		IBEARM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO/C(N)=N/O)CS[C@@H]12)c1ccco1	ZINC000169748318	1072866494	/nfs/dbraw/zinc/86/64/94/1072866494.db2.gz	PBWFOHUBLCXQGP-IHRZXMQVSA-N	-1	0	439.406	-0.911	50	30		IBEARM
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000199797578	1072606289	/nfs/dbraw/zinc/60/62/89/1072606289.db2.gz	FLFYCCOCDDFSSO-IWVLMIASSA-N	-1	0	442.424	-0.595	50	30		IBEARM
Cn1c2ncc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)CC#N)cc3)cc2c(=O)[nH]c1=O	ZINC000225606496	557750595	/nfs/dbraw/zinc/75/05/95/557750595.db2.gz	GAIQFWOTTPOLHC-UHFFFAOYSA-N	-1	0	435.443	-0.280	50	30		IBEARM
C[C@@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000227256849	568885729	/nfs/dbraw/zinc/88/57/29/568885729.db2.gz	JBIWCJUYHHGXTC-ICIOMLFKSA-N	-1	0	444.440	-0.348	50	30		IBEARM
C=C1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@@H]12	ZINC000239159538	568910622	/nfs/dbraw/zinc/91/06/22/568910622.db2.gz	MHIGBKBJSQVXNH-BMWPDRKBSA-N	-1	0	442.424	-0.438	50	30		IBEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000239173596	568910644	/nfs/dbraw/zinc/91/06/44/568910644.db2.gz	OFVLGDICTFRJMM-LPNAGEDFSA-N	-1	0	444.440	-0.214	50	30	world	IBEARM
COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)[O-])c1OC	ZINC000252678619	569210693	/nfs/dbraw/zinc/21/06/93/569210693.db2.gz	GJNLUEQYOLTEMB-UHFFFAOYSA-N	-1	0	446.420	-0.413	50	30		IBEARM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000575338663	568884614	/nfs/dbraw/zinc/88/46/14/568884614.db2.gz	OFVLGDICTFRJMM-VOXZOARGSA-N	-1	0	444.440	-0.214	50	30		IBEARM