smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC([O-])=CSc2n[nH]c(N)n2)n1	ZINC000018077330	556284148	/nfs/dbraw/zinc/28/41/48/556284148.db2.gz	FRFFCDCFOYCSAB-UHFFFAOYSA-N	-1	1	464.559	2.194	40	30		JEEBMM
C=CCN(c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1)S(C)(=O)=O	ZINC000225087937	569974146	/nfs/dbraw/zinc/97/41/46/569974146.db2.gz	XGPZIKJHMAYFLQ-UHFFFAOYSA-N	-1	1	463.537	2.093	40	30		JEEBMM
Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccc(F)cc23)NC([O-])=CSc2n[nH]c(N)n2)n1	ZINC000018088298	556285892	/nfs/dbraw/zinc/28/58/92/556285892.db2.gz	UBZVABPSTKSXLA-UHFFFAOYSA-N	-1	1	482.549	2.333	40	30		JEEBMM
CC(=O)OC[C@H](CO)c1c([O-])c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C	ZINC000068601968	569691412	/nfs/dbraw/zinc/69/14/12/569691412.db2.gz	TZUQHNPSYKAAGX-LUFVGAHGSA-N	-1	1	478.494	2.460	40	30		JEEBMM
C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1I	ZINC000408903383	570070007	/nfs/dbraw/zinc/07/00/07/570070007.db2.gz	SGALZMJCGXBUJQ-FMIVXFBMSA-N	-1	1	452.273	2.116	40	30		JEEBMM
CCc1nnc(N=NCc2cc(Br)cc(I)c2[O-])n1N	ZINC000016162587	522757291	/nfs/dbraw/zinc/75/72/91/522757291.db2.gz	MRMQWNKLEMLOJW-PJQLUOCWSA-N	-1	1	451.066	2.073	40	30		JEEBMM
COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	ZINC000102959718	569829967	/nfs/dbraw/zinc/82/99/67/569829967.db2.gz	PMJRDOLOFVKHQJ-NZSCJIQFSA-N	-1	1	456.524	2.468	40	30		JEEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000408902663	570069376	/nfs/dbraw/zinc/06/93/76/570069376.db2.gz	PMHVFJNYYLAXFS-MDWZMJQESA-N	-1	1	452.916	2.493	40	30		JEEBMM
COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(N2CCOCC2)cc1	ZINC000021334080	522828293	/nfs/dbraw/zinc/82/82/93/522828293.db2.gz	CSEAQAAFNGPQEE-WSXCSPIKSA-N	-1	1	481.578	2.287	40	30		JEEBMM
COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	ZINC000021334086	522828809	/nfs/dbraw/zinc/82/88/09/522828809.db2.gz	PMJRDOLOFVKHQJ-PLGLAXGTSA-N	-1	1	456.524	2.468	40	30		JEEBMM
COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	ZINC000021334070	522829480	/nfs/dbraw/zinc/82/94/80/522829480.db2.gz	UMDPELHUDIYJAR-JIHGJWPOSA-N	-1	1	486.550	2.476	40	30		JEEBMM
CC(=O)OC[C@@H](CO)c1c([O-])c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C	ZINC000068601966	569691377	/nfs/dbraw/zinc/69/13/77/569691377.db2.gz	TZUQHNPSYKAAGX-RSPPDBIESA-N	-1	1	478.494	2.460	40	30		JEEBMM
Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2ccc(I)cc2)c(O)c2ccccc21	ZINC000100353766	569757894	/nfs/dbraw/zinc/75/78/94/569757894.db2.gz	LZFOLNCQAPEUIQ-UHFFFAOYSA-N	-1	1	487.257	2.151	40	30		JEEBMM
C=CCN1C(=O)/C(=C\c2cc(Br)c(I)o2)C(=O)[N-]C1=S	ZINC000408952150	570084273	/nfs/dbraw/zinc/08/42/73/570084273.db2.gz	KNESGLWVJPNHTI-DAXSKMNVSA-N	-1	1	467.082	2.459	40	30		JEEBMM
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000408901200	570068566	/nfs/dbraw/zinc/06/85/66/570068566.db2.gz	BZLWMNHTBCVXNL-KPKJPENVSA-N	-1	1	483.340	2.212	40	30		JEEBMM
CN1CCN(c2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(Nc3ccc([N+](=O)[O-])cc3)[nH]2)CC1	ZINC000014921268	523927696	/nfs/dbraw/zinc/92/76/96/523927696.db2.gz	RFLVMAMRMWKZOI-LPYMAVHISA-N	-1	1	494.472	2.335	40	30		JEEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000409073493	570119230	/nfs/dbraw/zinc/11/92/30/570119230.db2.gz	ZKSUOJSTVJRAJB-UHFFFAOYSA-N	-1	1	472.544	2.414	40	30		JEEBMM
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C(=O)[N-]C1=S	ZINC000408902249	570069236	/nfs/dbraw/zinc/06/92/36/570069236.db2.gz	MLYSECWJQINVPB-KPKJPENVSA-N	-1	1	483.340	2.212	40	30		JEEBMM
C=CCN1C(=O)/C(=C/c2cc(I)cc(OC)c2OC)C(=O)[N-]C1=S	ZINC000408902246	570069292	/nfs/dbraw/zinc/06/92/92/570069292.db2.gz	GJPXMRGUWWYBDK-YRNVUSSQSA-N	-1	1	458.277	2.121	40	30		JEEBMM
C#CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC	ZINC000408903736	570070127	/nfs/dbraw/zinc/07/01/27/570070127.db2.gz	XXAISTBIEWAVOK-XYOKQWHBSA-N	-1	1	482.299	2.125	40	30		JEEBMM
C#CCOc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I	ZINC000409048971	570109454	/nfs/dbraw/zinc/10/94/54/570109454.db2.gz	POPKCDSDVBXADC-UXBLZVDNSA-N	-1	1	494.026	2.088	40	30		JEEBMM
COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	ZINC000102959774	569829962	/nfs/dbraw/zinc/82/99/62/569829962.db2.gz	UMDPELHUDIYJAR-RFUCUYDPSA-N	-1	1	486.550	2.476	40	30		JEEBMM
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C(=O)[N-]C1=S	ZINC000408902269	570069288	/nfs/dbraw/zinc/06/92/88/570069288.db2.gz	GQNNIWGGLHDDGU-KPKJPENVSA-N	-1	1	483.340	2.212	40	30		JEEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1	ZINC000409069757	570117846	/nfs/dbraw/zinc/11/78/46/570117846.db2.gz	AAJRRTHOYNWKHD-UHFFFAOYSA-N	-1	1	472.544	2.496	40	30		JEEBMM
C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Br	ZINC000408915469	570075226	/nfs/dbraw/zinc/07/52/26/570075226.db2.gz	VSTNREBLIPOYBE-WEVVVXLNSA-N	-1	1	458.131	2.480	40	30		JEEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	ZINC000409072356	570118829	/nfs/dbraw/zinc/11/88/29/570118829.db2.gz	BVFPRELMIRCHNY-UHFFFAOYSA-N	-1	1	458.517	2.106	40	30		JEEBMM
COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(N2CCOCC2)cc1	ZINC000102959734	569829932	/nfs/dbraw/zinc/82/99/32/569829932.db2.gz	CSEAQAAFNGPQEE-NCCOVYSXSA-N	-1	1	481.578	2.287	40	30		JEEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C(=O)[N-]C1=S	ZINC000408903625	570070120	/nfs/dbraw/zinc/07/01/20/570070120.db2.gz	UWMCMIIYZNZWIX-BJMVGYQFSA-N	-1	1	473.732	2.467	40	30		JEEBMM