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([O-])COc1ccccc1/C=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000036435356	527620152	/nfs/dbraw/zinc/62/01/52/527620152.db2.gz	JQCFYSZUXFBRGV-CXUHLZMHSA-N	-1	0	379.350	1.371	10	30		GDEERM
C[C@H]1CCCN(S(=O)(=O)c2nn(Cc3cccc(C#N)c3)cc2C(=O)[O-])C1	ZINC000065240410	205220656	/nfs/dbraw/zinc/22/06/56/205220656.db2.gz	YCYZWDGMFQOEMC-ZDUSSCGKSA-N	-1	0	388.449	1.922	10	30		GDEERM
Cn1cc([N-]S(=O)(=O)c2ccsc2C(=O)N[C@H]2CCC[C@H]2C#N)cn1	ZINC000332956651	532214241	/nfs/dbraw/zinc/21/42/41/532214241.db2.gz	MVPVMDXAGCJHHR-JQWIXIFHSA-N	-1	0	379.467	1.704	10	30		GDEERM
Cc1[n-][nH]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	ZINC000012575564	520900529	/nfs/dbraw/zinc/90/05/29/520900529.db2.gz	UHOVCKVNMMQOJQ-UHFFFAOYSA-N	-1	0	383.433	1.712	10	30		GDEERM
N#CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000002564834	526441202	/nfs/dbraw/zinc/44/12/02/526441202.db2.gz	FPAPTZAOPMWDRV-ROUUACIJSA-N	-1	0	379.416	1.440	10	30		GDEERM
CC1(C)CCC[C@H](NC(=O)[C@H](S)Cc2ccccc2)C(=O)N1CC(=O)[O-]	ZINC000003805469	520357009	/nfs/dbraw/zinc/35/70/09/520357009.db2.gz	YRSVDSQRGBYVIY-LSDHHAIUSA-N	-1	0	378.494	1.888	10	30	in-man	GDEERM
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000009491144	206788914	/nfs/dbraw/zinc/78/89/14/206788914.db2.gz	CBVAHDTXERPPIG-UHFFFAOYSA-N	-1	0	393.315	1.513	10	30		GDEERM
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000020609007	520399201	/nfs/dbraw/zinc/39/92/01/520399201.db2.gz	YUPHOKBHLQIUJR-LDADJPATSA-N	-1	0	379.423	1.798	10	30		GDEERM
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000005741039	206628043	/nfs/dbraw/zinc/62/80/43/206628043.db2.gz	XLMNAJDPYXDADN-AWEZNQCLSA-N	-1	0	379.463	1.728	10	30		GDEERM
CN1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)CC1=O	ZINC000048419814	530668107	/nfs/dbraw/zinc/66/81/07/530668107.db2.gz	NGTQQKBXLIUEPN-SECBINFHSA-N	-1	0	375.244	1.963	10	30		GDEERM
COCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000129397677	208101911	/nfs/dbraw/zinc/10/19/11/208101911.db2.gz	DMRVVUBECRDUNA-GFCCVEGCSA-N	-1	0	383.380	1.388	10	30		GDEERM
C=CC[C@H](NS(=O)(=O)c1ccc(I)cc1)C(=O)[O-]	ZINC000161288497	530558743	/nfs/dbraw/zinc/55/87/43/530558743.db2.gz	HVNYMGLWXUKUHB-JTQLQIEISA-N	-1	0	381.191	1.599	10	30		GDEERM
C[C@@H]1CCCN(S(=O)(=O)c2nn(Cc3cccc(C#N)c3)cc2C(=O)[O-])C1	ZINC000065240409	210978361	/nfs/dbraw/zinc/97/83/61/210978361.db2.gz	YCYZWDGMFQOEMC-CYBMUJFWSA-N	-1	0	388.449	1.922	10	30		GDEERM
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000005740808	209612404	/nfs/dbraw/zinc/61/24/04/209612404.db2.gz	SOGQZNAXWCUUCQ-AWEZNQCLSA-N	-1	0	395.462	1.433	10	30		GDEERM
Cn1cc([N-]S(=O)(=O)c2ccsc2C(=O)N[C@@H]2CCCC[C@@H]2O)cn1	ZINC000328799309	645277555	/nfs/dbraw/zinc/27/75/55/645277555.db2.gz	HBPIZKNTKSNSKS-NEPJUHHUSA-N	-1	0	384.483	1.891	10	30		GDEERM
N#CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000026472397	570793774	/nfs/dbraw/zinc/79/37/74/570793774.db2.gz	FPAPTZAOPMWDRV-ZWKOTPCHSA-N	-1	0	379.416	1.440	10	30		GDEERM
CC(C)[C@H](S)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013745096	210087687	/nfs/dbraw/zinc/08/76/87/210087687.db2.gz	PRVUPIUSKGAJMJ-KBPBESRZSA-N	-1	0	382.482	1.353	10	30		GDEERM
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCC#N	ZINC000013914090	210095336	/nfs/dbraw/zinc/09/53/36/210095336.db2.gz	UCIUQTNPNWBEKJ-WEVVVXLNSA-N	-1	0	399.144	1.382	10	30		GDEERM
N#CCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000026472384	570793786	/nfs/dbraw/zinc/79/37/86/570793786.db2.gz	FPAPTZAOPMWDRV-QZTJIDSGSA-N	-1	0	379.416	1.440	10	30		GDEERM
CSCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCS)C(=O)[O-]	ZINC000013739932	210087427	/nfs/dbraw/zinc/08/74/27/210087427.db2.gz	NILNHIUGEYFYJI-GJZGRUSLSA-N	-1	0	398.550	1.746	10	30		GDEERM
N#CCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026472390	526442084	/nfs/dbraw/zinc/44/20/84/526442084.db2.gz	FPAPTZAOPMWDRV-MSOLQXFVSA-N	-1	0	379.416	1.440	10	30		GDEERM
CN1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)CC1=O	ZINC000048419813	530668255	/nfs/dbraw/zinc/66/82/55/530668255.db2.gz	NGTQQKBXLIUEPN-VIFPVBQESA-N	-1	0	375.244	1.963	10	30		GDEERM
COc1cc2c(c(O)c1CSC[C@H](NC(C)=O)C(=O)[O-])C(=O)C(C)=CC2=O	ZINC000002013691	560185593	/nfs/dbraw/zinc/18/55/93/560185593.db2.gz	FDDCAZRCTMQKHP-LBPRGKRZSA-N	-1	0	393.417	1.549	10	30	in-vitro	GDEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(I)cc1)C(=O)[O-]	ZINC000161288627	530558775	/nfs/dbraw/zinc/55/87/75/530558775.db2.gz	HVNYMGLWXUKUHB-SNVBAGLBSA-N	-1	0	381.191	1.599	10	30		GDEERM
C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)C[C@H](C)N1/C(=N/[O-])c1nonc1N	ZINC000104057126	525067732	/nfs/dbraw/zinc/06/77/32/525067732.db2.gz	SDSJDSAJMMOELC-GMZAQUFOSA-N	-1	0	395.807	1.948	10	30		GDEERM
Cn1cc([N-]S(=O)(=O)c2ccsc2C(=O)N[C@H]2CCC[C@@H]2C#N)cn1	ZINC000332956652	532214043	/nfs/dbraw/zinc/21/40/43/532214043.db2.gz	MVPVMDXAGCJHHR-PWSUYJOCSA-N	-1	0	379.467	1.704	10	30		GDEERM
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(Cl)c(Cl)c2[O-])CC1	ZINC000113433357	530889746	/nfs/dbraw/zinc/88/97/46/530889746.db2.gz	AYWYWNBYGLLAKF-UHFFFAOYSA-N	-1	0	384.263	1.596	10	30		GDEERM
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)C[C@H](C)N1/C(=N/[O-])c1nonc1N	ZINC000104057135	524671644	/nfs/dbraw/zinc/67/16/44/524671644.db2.gz	SDSJDSAJMMOELC-BMJSHXMSSA-N	-1	0	395.807	1.948	10	30		GDEERM
Cn1cccc(N=C([O-])c2csc(S(=O)(=O)N3CCOCC3)c2)c1=O	ZINC000329696923	645322265	/nfs/dbraw/zinc/32/22/65/645322265.db2.gz	DTDULQCTMQMZEL-UHFFFAOYSA-N	-1	0	383.451	1.104	10	30		GDEERM
COCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F	ZINC000129397461	222525394	/nfs/dbraw/zinc/52/53/94/222525394.db2.gz	DMRVVUBECRDUNA-LBPRGKRZSA-N	-1	0	383.380	1.388	10	30		GDEERM