smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C=NNC(=N)N)cc1S(=O)(=O)[O-]	ZINC000031937825	351378528	/nfs/dbraw/zinc/37/85/28/351378528.db2.gz	YBLXRBGKISWGDU-XGICHPGQSA-N	-1	1	272.286	-0.241	40	30		CBEBMM
CCc1nnc([N-]N=C2C(=O)NC(=O)NC2=O)s1	ZINC000109716267	351798090	/nfs/dbraw/zinc/79/80/90/351798090.db2.gz	WPAHWPJJCMWVRV-UHFFFAOYSA-N	-1	1	268.258	-0.766	40	30		CBEBMM
O=C1c2ccccc2C(=O)C1=C1C(=O)[N-]C(=S)NC1=O	ZINC000003173969	285019478	/nfs/dbraw/zinc/01/94/78/285019478.db2.gz	VGIMSTVYRWIRGM-UHFFFAOYSA-N	-1	1	286.268	-0.107	40	30		CBEBMM
C=CCc1c(COC)nc(N2CCN(C=O)CC2)[n-]c1=O	ZINC000022448693	351355074	/nfs/dbraw/zinc/35/50/74/351355074.db2.gz	UPWPCYAICXUDDQ-UHFFFAOYSA-N	-1	1	292.339	-0.077	40	30		CBEBMM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1cccc(N)c1	ZINC000096524645	419475539	/nfs/dbraw/zinc/47/55/39/419475539.db2.gz	JZDYHCJLCQMWJC-QTLFRQQHSA-N	-1	1	258.299	-0.147	40	30		CBEBMM
O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1[O-]	ZINC000027991010	351369987	/nfs/dbraw/zinc/36/99/87/351369987.db2.gz	IUOMATKBBPCLFR-TUAOUCFPSA-N	-1	1	261.233	-0.283	40	30	in-vivo	CBEBMM
NC1=C(Br)C(=O)c2[n-]c(=O)[nH]c(=O)c2C1=O	ZINC000001608433	295209481	/nfs/dbraw/zinc/20/94/81/295209481.db2.gz	BUHVXQXAWWJLQQ-UHFFFAOYSA-N	-1	1	286.041	-0.993	40	30		CBEBMM
O=c1[nH]c(=S)[nH]c([O-])c1N=Nc1nccs1	ZINC000038311293	419419118	/nfs/dbraw/zinc/41/91/18/419419118.db2.gz	FFVBVGXCJRGRCY-UHFFFAOYSA-N	-1	1	255.284	0.282	40	30		CBEBMM
CCOC(=O)c1nc2c([n+]([O-])c1N)CCC/C2=N/[O-]	ZINC000017060321	279644216	/nfs/dbraw/zinc/64/42/16/279644216.db2.gz	KFTMRUHNRFINHD-NSIKDUERSA-N	-1	1	266.257	-0.012	40	30		CBEBMM
N=C(N)NN=Cc1ccc(O)c(S(=O)(=O)[O-])c1	ZINC000001693803	351306079	/nfs/dbraw/zinc/30/60/79/351306079.db2.gz	CKOGLZKGIZZUIK-NYYWCZLTSA-N	-1	1	258.259	-0.544	40	30		CBEBMM
N#Cc1ccccc1NC(=O)C(O)=C1NC(=S)[N-]C1=O	ZINC000102950457	351786118	/nfs/dbraw/zinc/78/61/18/351786118.db2.gz	ORACOXBRMZVSHL-MRVPVSSYSA-N	-1	1	288.288	-0.561	40	30		CBEBMM
O=C1C(=O)C(=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21	ZINC000005604688	351323491	/nfs/dbraw/zinc/32/34/91/351323491.db2.gz	VDUHXWVDGLTXAA-UHFFFAOYSA-N	-1	1	286.268	-0.264	40	30		CBEBMM
O=C1N([O-])c2ccccc2S[C@]12OC[C@@H](O)[C@@H](O)[C@@H]2O	ZINC000016524877	304653453	/nfs/dbraw/zinc/65/34/53/304653453.db2.gz	WKPACHSAZOURRJ-BXSSEVMYSA-N	-1	1	299.304	-0.676	40	30		CBEBMM
Cc1nnc(N=NCc2cccc([N+](=O)[O-])c2[O-])n1N	ZINC000408719277	420236239	/nfs/dbraw/zinc/23/62/39/420236239.db2.gz	BJXUQTCCTIFDMJ-LFYBBSHMSA-N	-1	1	277.244	0.360	40	30		CBEBMM
COc1ccc(C=NNC(=N)N)cc1S(=O)(=O)[O-]	ZINC000001693802	351305914	/nfs/dbraw/zinc/30/59/14/351305914.db2.gz	YBLXRBGKISWGDU-LFYBBSHMSA-N	-1	1	272.286	-0.241	40	30		CBEBMM
O=C(NC1=CC(=O)[C@H]2O[C@H]2C1=O)c1ccccc1[O-]	ZINC000013831392	351339035	/nfs/dbraw/zinc/33/90/35/351339035.db2.gz	DJSICXICJKSEMB-NEPJUHHUSA-N	-1	1	259.217	-0.075	40	30		CBEBMM
NC(=S)NN=C1C(=O)C=C([O-])c2[nH]c(=O)ccc21	ZINC000104089204	303353710	/nfs/dbraw/zinc/35/37/10/303353710.db2.gz	NDQHUSQVYTXDEO-UKTHLTGXSA-N	-1	1	264.266	-0.037	40	30		CBEBMM
N=C(N)NN=Cc1ccc(O)c(S(=O)(=O)[O-])c1	ZINC000104390239	185989218	/nfs/dbraw/zinc/98/92/18/185989218.db2.gz	CKOGLZKGIZZUIK-WCIBSUBMSA-N	-1	1	258.259	-0.544	40	30		CBEBMM
N#Cc1ccccc1NC(=O)C(O)=C1NC(=S)[N-]C1=O	ZINC000102950460	351785895	/nfs/dbraw/zinc/78/58/95/351785895.db2.gz	ORACOXBRMZVSHL-QMMMGPOBSA-N	-1	1	288.288	-0.561	40	30		CBEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN=C(N)N)cc1	ZINC000019418659	351348803	/nfs/dbraw/zinc/34/88/03/351348803.db2.gz	LYSLVHOSLSMZKI-UHFFFAOYSA-N	-1	1	271.302	-0.415	40	30		CBEBMM
Cc1ccc(S(=O)(=O)N=C([O-])NN=C(N)N)cc1	ZINC000019418659	351348808	/nfs/dbraw/zinc/34/88/08/351348808.db2.gz	LYSLVHOSLSMZKI-UHFFFAOYSA-N	-1	1	271.302	-0.415	40	30		CBEBMM
CC1=CC(=O)C(=Cn2c([O-])cc(=O)[nH]c2=S)C(=O)O1	ZINC000005855710	372755647	/nfs/dbraw/zinc/75/56/47/372755647.db2.gz	YNKZDUITDQXCID-GQCTYLIASA-N	-1	1	280.261	-0.467	40	30		CBEBMM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1cccc(N)c1	ZINC000096524646	256732536	/nfs/dbraw/zinc/73/25/36/256732536.db2.gz	JZDYHCJLCQMWJC-UUOLZROSSA-N	-1	1	258.299	-0.147	40	30		CBEBMM
CCNC(=S)Nc1c([O-])n(C)c(=O)n(C)c1=O	ZINC000005459683	170101300	/nfs/dbraw/zinc/10/13/00/170101300.db2.gz	QVLLTSAUCQZTQT-UHFFFAOYSA-N	-1	1	258.303	-0.699	40	30		CBEBMM
O=C(NC1=CC(=O)[C@@H]2O[C@@H]2C1=O)c1ccccc1[O-]	ZINC000095933278	185033391	/nfs/dbraw/zinc/03/33/91/185033391.db2.gz	DJSICXICJKSEMB-NWDGAFQWSA-N	-1	1	259.217	-0.075	40	30		CBEBMM
CCOC(=O)c1nc2c([n+]([O-])c1N)CCC/C2=N\[O-]	ZINC000103837498	372780259	/nfs/dbraw/zinc/78/02/59/372780259.db2.gz	KFTMRUHNRFINHD-MKMNVTDBSA-N	-1	1	266.257	-0.012	40	30		CBEBMM
NC(=S)NN=C1C(=O)C=C([O-])c2[nH]c(=O)ccc21	ZINC000104089208	303353262	/nfs/dbraw/zinc/35/32/62/303353262.db2.gz	NDQHUSQVYTXDEO-LCYFTJDESA-N	-1	1	264.266	-0.037	40	30		CBEBMM
CCOC(=O)c1nc2nc(C)c(CC#N)c(=O)n2[n-]1	ZINC000100069605	220199476	/nfs/dbraw/zinc/19/94/76/220199476.db2.gz	NYNMYUCGNQZXIM-UHFFFAOYSA-N	-1	1	261.241	-0.031	40	30		CBEBMM