smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNC(=O)NC(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O	ZINC000003284013	484971708	/nfs/dbraw/zinc/97/17/08/484971708.db2.gz	VUPRFPWXQKUSLB-UHFFFAOYSA-N	-1	3	360.326	-0.755	50	30		FBEAHM
CC(=O)OC[C@H]1O[C@@H]([S-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000003860849	204111677	/nfs/dbraw/zinc/11/16/77/204111677.db2.gz	SFOZKJGZNOBSHF-RGDJUOJXSA-N	-1	3	364.372	-0.001	50	30	in-vitro	FBEAHM
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c([O-])nc(=O)n3C)n2CCO)cc1	ZINC000004033991	204118613	/nfs/dbraw/zinc/11/86/13/204118613.db2.gz	CMXGYHBWOMGQEZ-VCHYOVAHSA-N	-1	3	371.401	-0.072	50	30		FBEAHM
Cn1c2nc(NN=Cc3ccc([N+](=O)[O-])cc3)n(CCO)c2c([O-])nc1=O	ZINC000008926271	207252293	/nfs/dbraw/zinc/25/22/93/207252293.db2.gz	FAVUNUQWVOGTMA-LZYBPNLTSA-N	-1	3	373.329	-0.230	50	30		FBEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1CCN1CCOCC1	ZINC000019795479	220299844	/nfs/dbraw/zinc/29/98/44/220299844.db2.gz	CHXYZWPQGMTBIS-UHFFFAOYSA-N	-1	3	355.398	-0.233	50	30		FBEAHM
C=CCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)CC1	ZINC000020744664	484511041	/nfs/dbraw/zinc/51/10/41/484511041.db2.gz	YDUNBCDNURCERY-UHFFFAOYSA-N	-1	3	356.404	-0.925	50	30		FBEAHM
CC(=O)OC[C@@H]1O[C@H]([S-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000025629071	571146008	/nfs/dbraw/zinc/14/60/08/571146008.db2.gz	SFOZKJGZNOBSHF-HTVCTNPSSA-N	-1	3	364.372	-0.001	50	30	world	FBEAHM
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)C1	ZINC000031808522	485000995	/nfs/dbraw/zinc/00/09/95/485000995.db2.gz	KAMTVPGCPKIHAD-SNVBAGLBSA-N	-1	3	356.404	-0.925	50	30		FBEAHM
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)C1	ZINC000031808525	206754413	/nfs/dbraw/zinc/75/44/13/206754413.db2.gz	KAMTVPGCPKIHAD-JTQLQIEISA-N	-1	3	356.404	-0.925	50	30		FBEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(CC(N)=O)CC1	ZINC000032908390	483477500	/nfs/dbraw/zinc/47/75/00/483477500.db2.gz	IFPRBQUIECUFLT-UHFFFAOYSA-N	-1	3	359.430	-0.138	50	30		FBEAHM
CC(=O)OC[C@H]1O[C@@H]([S-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000038244526	483598450	/nfs/dbraw/zinc/59/84/50/483598450.db2.gz	SFOZKJGZNOBSHF-HTOAHKCRSA-N	-1	3	364.372	-0.001	50	30		FBEAHM
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1[S-]	ZINC000038288684	208201045	/nfs/dbraw/zinc/20/10/45/208201045.db2.gz	NABDIVBRJQHAOY-KSTCHIGDSA-N	-1	3	363.388	-0.428	50	30		FBEAHM
CC(=O)N[C@H]1[C@@H]([S-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000039037975	483600996	/nfs/dbraw/zinc/60/09/96/483600996.db2.gz	NABDIVBRJQHAOY-DHGKCCLASA-N	-1	3	363.388	-0.428	50	30		FBEAHM
CC(=O)OC[C@@H]1O[C@H]([S-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000043760933	571150729	/nfs/dbraw/zinc/15/07/29/571150729.db2.gz	SFOZKJGZNOBSHF-PDWCTOEPSA-N	-1	3	364.372	-0.001	50	30		FBEAHM
C=CCNc1ncnc2c1CCN(C(=O)Cc1c[nH]c(=O)[n-]c1=O)CC2	ZINC000072434293	484004924	/nfs/dbraw/zinc/00/49/24/484004924.db2.gz	ABRBDJBOUVGKTG-UHFFFAOYSA-N	-1	3	356.386	-0.379	50	30		FBEAHM
C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)Cc1c[nH]c(=O)[n-]c1=O	ZINC000077378196	132182799	/nfs/dbraw/zinc/18/27/99/132182799.db2.gz	BTPWYKUNOUSNIT-LLVKDONJSA-N	-1	3	367.365	-0.259	50	30		FBEAHM
C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)Cc1c[nH]c(=O)[n-]c1=O	ZINC000077378197	132182782	/nfs/dbraw/zinc/18/27/82/132182782.db2.gz	BTPWYKUNOUSNIT-NSHDSACASA-N	-1	3	367.365	-0.259	50	30		FBEAHM
CC(=O)OC[C@@H]1O[C@H]([S-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000096306260	571311436	/nfs/dbraw/zinc/31/14/36/571311436.db2.gz	SFOZKJGZNOBSHF-ODXJTPSBSA-N	-1	3	364.372	-0.001	50	30	in-vitro	FBEAHM
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cc(=O)[n-]c(=O)[nH]2)cc1	ZINC000220032253	483691897	/nfs/dbraw/zinc/69/18/97/483691897.db2.gz	RJQSFLZBGGIGLN-TZMCWYRMSA-N	-1	3	356.338	-0.099	50	30		FBEAHM
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2cc(=O)[n-]c(=O)[nH]2)cc1	ZINC000222741842	484257369	/nfs/dbraw/zinc/25/73/69/484257369.db2.gz	KINTWHQLGOKUJX-ZIAGYGMSSA-N	-1	3	356.338	-0.099	50	30		FBEAHM
CC(=O)OC[C@@H]1O[C@H]([S-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000254486048	519756481	/nfs/dbraw/zinc/75/64/81/519756481.db2.gz	SFOZKJGZNOBSHF-QSLWVIQJSA-N	-1	3	364.372	-0.001	50	30	in-vitro	FBEAHM