smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1ccccc1NC=C1C(=O)NC(=O)NC1=O)C(F)(F)F	ZINC000016450453	436092172	/nfs/dbraw/zinc/09/21/72/436092172.db2.gz	BOSIIXIKOAJYPZ-UHFFFAOYSA-N	0	1	342.233	0.849	40	10		ECCBMN
C[C@H](O)[C@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000031163892	436226004	/nfs/dbraw/zinc/22/60/04/436226004.db2.gz	BMKQPAJRQUUYGC-XHLQUELWSA-N	0	1	330.292	0.993	40	10	biogenic,in-vitro	ECCBMN
COc1ccccc1N1CCN(C=C2C(=O)NC(=O)NC2=O)CC1	ZINC000004335216	435978875	/nfs/dbraw/zinc/97/88/75/435978875.db2.gz	BJAXNHISTODEBL-UHFFFAOYSA-N	0	1	330.344	0.067	40	10		ECCBMN
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/N1CCOCC1	ZINC000408532959	438582470	/nfs/dbraw/zinc/58/24/70/438582470.db2.gz	NKESDFAUSGTYIV-WYMLVPIESA-N	0	1	329.356	0.524	40	10		ECCBMN
CC(C)OC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1	ZINC000409188152	438583274	/nfs/dbraw/zinc/58/32/74/438583274.db2.gz	WYYSIKODZTVKNI-UHFFFAOYSA-N	0	1	332.312	0.766	40	10		ECCBMN
C[C@@H](O)[C@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000031163888	436225287	/nfs/dbraw/zinc/22/52/87/436225287.db2.gz	BMKQPAJRQUUYGC-BAHMLBHCSA-N	0	1	330.292	0.993	40	10	biogenic,in-vitro	ECCBMN
C[C@@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000031163880	436225791	/nfs/dbraw/zinc/22/57/91/436225791.db2.gz	BMKQPAJRQUUYGC-NPMWZIQKSA-N	0	1	330.292	0.993	40	10	biogenic,in-vitro	ECCBMN
O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1	ZINC000059305930	436631986	/nfs/dbraw/zinc/63/19/86/436631986.db2.gz	UWVAVYNSWCCNBT-UHFFFAOYSA-N	0	1	346.299	0.181	40	10		ECCBMN
COc1ccc(N2CCN[C@H](C(=O)NCCn3ccc(C)n3)C2)cc1	ZINC000257262206	536705210	/nfs/dbraw/zinc/70/52/10/536705210.db2.gz	LKOZPGZWQSVNOU-KRWDZBQOSA-N	0	1	343.431	0.795	40	10		ECCBMN
COc1c(OC(C)=O)ccc(C=C2C(=O)NC(=O)NC2=O)c1[N+](=O)[O-]	ZINC000408718357	438583567	/nfs/dbraw/zinc/58/35/67/438583567.db2.gz	UBDOZGVGALPRPZ-UHFFFAOYSA-N	0	1	349.255	0.278	40	10		ECCBMN
CN(C)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)NC(=O)N(C)C1=O	ZINC000408534278	276880652	/nfs/dbraw/zinc/88/06/52/276880652.db2.gz	QBCNCHYVENYOFJ-VOTSOKGWSA-N	0	1	344.331	0.339	40	10		ECCBMN
COc1c(C=C2C(=O)NC(=O)NC2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408718448	438583265	/nfs/dbraw/zinc/58/32/65/438583265.db2.gz	YCIXSJDCOGFILY-UHFFFAOYSA-N	0	1	336.216	0.261	40	10		ECCBMN
CCOC(=O)CNC(=O)C([N+]#N)=C([O-])CCOc1ccccc1OC	ZINC000004934728	210328555	/nfs/dbraw/zinc/32/85/55/210328555.db2.gz	ROHXCWDRJRLMJW-UHFFFAOYSA-N	0	1	349.343	0.383	40	10		ECCBMN
O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNCc1cccnc1	ZINC000100472704	436547484	/nfs/dbraw/zinc/54/74/84/436547484.db2.gz	ZONUNZARRHFNJP-LCYFTJDESA-N	0	1	326.312	0.927	40	10		ECCBMN
CC(=O)N1C[C@@H]2C[N@@H+](Cc3ccccc3O)CCN2[C@](C)(CO)C1	ZINC000514288325	438814072	/nfs/dbraw/zinc/81/40/72/438814072.db2.gz	BYGYPBMKUWFKPT-WMZOPIPTSA-N	0	1	333.432	0.492	40	10	biogenic,in-vitro	ECCBMN
O=C1NC(=O)C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1	ZINC000008377047	436029177	/nfs/dbraw/zinc/02/91/77/436029177.db2.gz	VFKJEAWUDQSVOJ-UHFFFAOYSA-N	0	1	337.313	0.429	40	10		ECCBMN
C[C@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000031163884	436225067	/nfs/dbraw/zinc/22/50/67/436225067.db2.gz	BMKQPAJRQUUYGC-WDDATRMLSA-N	0	1	330.292	0.993	40	10	biogenic,in-vitro	ECCBMN
COc1ccc(N2CCN[C@@H](C(=O)NCCN3CCCC3=O)C2)cc1	ZINC000257330246	436872767	/nfs/dbraw/zinc/87/27/67/436872767.db2.gz	XNOFBMKYTTYOKT-MRXNPFEDSA-N	0	1	346.431	0.212	40	10		ECCBMN
O=C1NC(=O)C(=CN2CCSCCOCCSCC2)C(=O)N1	ZINC000016789950	296356466	/nfs/dbraw/zinc/35/64/66/296356466.db2.gz	RVZQCQGXTVSWJN-UHFFFAOYSA-N	0	1	345.446	0.035	40	10		ECCBMN
CCOC(=O)COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC	ZINC000005458699	435989467	/nfs/dbraw/zinc/98/94/67/435989467.db2.gz	BEQBTHVJYRQTIN-UHFFFAOYSA-N	0	1	348.311	0.387	40	10		ECCBMN
Nc1nc(Cl)c(C=C2C(=O)NN(c3ccccc3)C2=O)c(=O)[nH]1	ZINC000005323799	435987024	/nfs/dbraw/zinc/98/70/24/435987024.db2.gz	OKTDGVJYDJMDKJ-TWGQIWQCSA-N	0	1	331.719	0.467	40	10		ECCBMN
O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)C(=O)N1	ZINC000409008160	438583053	/nfs/dbraw/zinc/58/30/53/438583053.db2.gz	UTUFTCVFMZQISC-UHFFFAOYSA-N	0	1	330.300	0.944	40	10		ECCBMN
COc1ccc(N2CCN[C@@H](C(=O)N3CCC(CO)CC3)C2)cc1	ZINC000257305370	436867748	/nfs/dbraw/zinc/86/77/48/436867748.db2.gz	SPRNTMBBCOMUFV-QGZVFWFLSA-N	0	1	333.432	0.704	40	10		ECCBMN
COc1ccc(N2CCN[C@@H](C(=O)NCCn3ccc(C)n3)C2)cc1	ZINC000257262207	536705961	/nfs/dbraw/zinc/70/59/61/536705961.db2.gz	LKOZPGZWQSVNOU-QGZVFWFLSA-N	0	1	343.431	0.795	40	10		ECCBMN
COc1ccc(N2CCN[C@H](C(=O)NCCN3CCCC3=O)C2)cc1	ZINC000257330245	436872727	/nfs/dbraw/zinc/87/27/27/436872727.db2.gz	XNOFBMKYTTYOKT-INIZCTEOSA-N	0	1	346.431	0.212	40	10		ECCBMN
CN1C(=O)NC(=O)C(=CNNc2ccc(Br)cc2)C1=O	ZINC000408527167	438582349	/nfs/dbraw/zinc/58/23/49/438582349.db2.gz	CWRFKDXDCIRHSN-RMKNXTFCSA-N	0	1	339.149	0.958	40	10		ECCBMN
COc1ccc(N2CCN[C@H](C(=O)N3CCC(CO)CC3)C2)cc1	ZINC000257305369	436869028	/nfs/dbraw/zinc/86/90/28/436869028.db2.gz	SPRNTMBBCOMUFV-KRWDZBQOSA-N	0	1	333.432	0.704	40	10		ECCBMN
CN1C(=O)NC(=O)C(=CNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)C1=O	ZINC000408530495	438582519	/nfs/dbraw/zinc/58/25/19/438582519.db2.gz	MAFRGUWCGATOFD-FNORWQNLSA-N	0	1	335.232	0.507	40	10		ECCBMN
CN1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2[N+](=O)[O-])C1=O	ZINC000408532353	438582163	/nfs/dbraw/zinc/58/21/63/438582163.db2.gz	MKMFJUJSHUYNRI-SNAWJCMRSA-N	0	1	346.259	0.181	40	10		ECCBMN