smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=S)N1N=C(c2ccccc2[O-])C[C@]1(O)C(F)(F)F	ZINC000033413554	406960998	/nfs/dbraw/zinc/96/09/98/406960998.db2.gz	WAYNDXARUQSKST-JTQLQIEISA-N	-1	3	305.281	1.297	40	10		DDCBHM
COc1cc(O)c2c(c1O)C(=O)c1cc(C)cc([O-])c1C2=O	ZINC000014760819	286239250	/nfs/dbraw/zinc/23/92/50/286239250.db2.gz	GLLRIXZGBQOFLM-UHFFFAOYSA-N	-1	3	300.266	1.896	40	10		DDCBHM
O=C1[N-]C(=O)C(=Cc2ccc(N3CCOCC3)c(F)c2)S1	ZINC000409149152	418812720	/nfs/dbraw/zinc/81/27/20/418812720.db2.gz	YDWZCFDWYDXQSQ-XYOKQWHBSA-N	-1	3	308.334	1.986	40	10		DDCBHM
O=C1NC(=O)[C@@H]2[C@H]1N(Cc1ccccc1)N[C@@H]2c1ccccc1[O-]	ZINC000101802424	407316175	/nfs/dbraw/zinc/31/61/75/407316175.db2.gz	XWWDULAZVUSVEO-ARFHVFGLSA-N	-1	3	323.352	1.095	40	10		DDCBHM
CC(C)O[C@@]1(O)C(=O)c2ccccc2C(=O)[C@@]1([O-])OC(C)C	ZINC000012401624	352146919	/nfs/dbraw/zinc/14/69/19/352146919.db2.gz	PIDJQGPHODKOHJ-IYBDPMFKSA-N	-1	3	308.330	1.293	40	10		DDCBHM
CC(C)O[C@@]1([O-])C(=O)c2ccccc2C(=O)[C@@]1(O)OC(C)C	ZINC000012401624	352146923	/nfs/dbraw/zinc/14/69/23/352146923.db2.gz	PIDJQGPHODKOHJ-IYBDPMFKSA-N	-1	3	308.330	1.293	40	10		DDCBHM
CCOC(=O)N1CCN(N=Nc2c(C)n[n-]c2C(=O)OC)CC1	ZINC000104119113	407347246	/nfs/dbraw/zinc/34/72/46/407347246.db2.gz	GJFLREPOUYWTQK-WUKNDPDISA-N	-1	3	324.341	1.278	40	10		DDCBHM
CCOC(=O)N1CCN(N=Nc2c(C)[n-]nc2C(=O)OC)CC1	ZINC000104119113	407347247	/nfs/dbraw/zinc/34/72/47/407347247.db2.gz	GJFLREPOUYWTQK-WUKNDPDISA-N	-1	3	324.341	1.278	40	10		DDCBHM
COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(OC)c1O	ZINC000408761373	418811535	/nfs/dbraw/zinc/81/15/35/418811535.db2.gz	JAMMOLHTAHGBMI-WDZFZDKYSA-N	-1	3	322.342	1.516	40	10		DDCBHM
CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1O	ZINC000408762897	418811701	/nfs/dbraw/zinc/81/17/01/418811701.db2.gz	MZXZJPSADDRHJC-GHXNOFRVSA-N	-1	3	306.343	1.897	40	10		DDCBHM
COc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC	ZINC000408731379	418811806	/nfs/dbraw/zinc/81/18/06/418811806.db2.gz	KDODGNLLMQKQEP-GHXNOFRVSA-N	-1	3	306.343	1.810	40	10		DDCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OC(C)=O)c2)S1	ZINC000408758278	418811725	/nfs/dbraw/zinc/81/17/25/418811725.db2.gz	IECTZKDKUXSDNP-GHXNOFRVSA-N	-1	3	304.327	1.718	40	10		DDCBHM
COCc1cc(CC2(NCc3ccccc3[O-])COC2)no1	ZINC000067897990	407289393	/nfs/dbraw/zinc/28/93/93/407289393.db2.gz	QAPJPMSVQAMEHD-UHFFFAOYSA-N	-1	3	304.346	1.628	40	10	biogenic,in-vitro	DDCBHM
O=C1NC(=O)[C@H]2[C@H]1[C@H](c1ccccc1[O-])NN2Cc1ccccc1	ZINC000019169307	182106712	/nfs/dbraw/zinc/10/67/12/182106712.db2.gz	XWWDULAZVUSVEO-OWCLPIDISA-N	-1	3	323.352	1.095	40	10		DDCBHM
O=C1NC(=O)[C@H]2[C@H]1[C@@H](c1ccccc1[O-])NN2Cc1ccccc1	ZINC000019171802	182106803	/nfs/dbraw/zinc/10/68/03/182106803.db2.gz	XWWDULAZVUSVEO-BZUAXINKSA-N	-1	3	323.352	1.095	40	10		DDCBHM
CC(C)O[C@]1([O-])C(=O)c2ccccc2C(=O)[C@@]1(O)OC(C)C	ZINC000000036946	352108818	/nfs/dbraw/zinc/10/88/18/352108818.db2.gz	PIDJQGPHODKOHJ-HZPDHXFCSA-N	-1	3	308.330	1.293	40	10		DDCBHM
CN1C(=O)C(=Cc2cc(Cl)ccc2[O-])C(=O)N(C)C1=S	ZINC000059139182	257217169	/nfs/dbraw/zinc/21/71/69/257217169.db2.gz	MTADGJFLYIZHNZ-UHFFFAOYSA-N	-1	3	310.762	1.644	40	10		DDCBHM
Cc1cc(Cl)cc(CN(C)Cn2c(=O)cc[nH]c2=O)c1[O-]	ZINC000001569514	406672409	/nfs/dbraw/zinc/67/24/09/406672409.db2.gz	APNHUNFNDKBIGO-UHFFFAOYSA-N	-1	3	309.753	1.294	40	10		DDCBHM
O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1nc[n-]n1	ZINC000016524417	182048229	/nfs/dbraw/zinc/04/82/29/182048229.db2.gz	JFHZPFYKBOULTA-UHFFFAOYSA-N	-1	3	318.292	1.832	40	10		DDCBHM
CN(C)Cc1cc(CC2(NCc3ccccc3[O-])COC2)no1	ZINC000067897815	407289130	/nfs/dbraw/zinc/28/91/30/407289130.db2.gz	FLWSAIAXYPNMMD-UHFFFAOYSA-N	-1	3	317.389	1.543	40	10	biogenic,in-vitro	DDCBHM
NC(=S)N1N=C(c2ccccc2[O-])C[C@@]1(O)C(F)(F)F	ZINC000033413550	190660562	/nfs/dbraw/zinc/66/05/62/190660562.db2.gz	WAYNDXARUQSKST-SNVBAGLBSA-N	-1	3	305.281	1.297	40	10		DDCBHM
CC(C)O[C@@]1([O-])C(=O)c2ccccc2C(=O)[C@]1(O)OC(C)C	ZINC000000036943	352108829	/nfs/dbraw/zinc/10/88/29/352108829.db2.gz	PIDJQGPHODKOHJ-HOTGVXAUSA-N	-1	3	308.330	1.293	40	10		DDCBHM
COc1ccc(CN2CCc3c(=O)[n-]c(C)nc3C2)c(O)c1	ZINC000019576609	182131540	/nfs/dbraw/zinc/13/15/40/182131540.db2.gz	DNOCRZMMMNFLMV-UHFFFAOYSA-N	-1	3	301.346	1.763	40	10		DDCBHM
CCOC(=O)N1CCN(N=Nc2c(C)n[n-]c2C(=O)OC)CC1	ZINC000016932211	182065041	/nfs/dbraw/zinc/06/50/41/182065041.db2.gz	GJFLREPOUYWTQK-MSUUIHNZSA-N	-1	3	324.341	1.278	40	10		DDCBHM
CCOC(=O)N1CCN(N=Nc2c(C)[n-]nc2C(=O)OC)CC1	ZINC000016932211	182065042	/nfs/dbraw/zinc/06/50/42/182065042.db2.gz	GJFLREPOUYWTQK-MSUUIHNZSA-N	-1	3	324.341	1.278	40	10		DDCBHM
Cc1nc2c(c(=O)[n-]1)CC[C@@H]1C[N@H+](Cc3ccccc3[O-])C[C@H]21	ZINC000072336057	191126411	/nfs/dbraw/zinc/12/64/11/191126411.db2.gz	FVUNHKBTUYWNSL-DOMZBBRYSA-N	-1	3	311.385	1.946	40	10		DDCBHM
Cc1nc2c(c(=O)[n-]1)CC[C@@H]1C[N@@H+](Cc3ccccc3[O-])C[C@H]21	ZINC000072336057	191126414	/nfs/dbraw/zinc/12/64/14/191126414.db2.gz	FVUNHKBTUYWNSL-DOMZBBRYSA-N	-1	3	311.385	1.946	40	10		DDCBHM