smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC1(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)[N-]C(=O)NC1=O	ZINC000004994310	556026158	/nfs/dbraw/zinc/02/61/58/556026158.db2.gz	OQZHDCWRTJAPPA-YWZCALJYSA-N	-1	0	438.422	-1.955	40	0		IAABRM
CCC1(Sc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)[N-]C(=O)NC1=O	ZINC000004994311	556026256	/nfs/dbraw/zinc/02/62/56/556026256.db2.gz	OQZHDCWRTJAPPA-YLJFRXORSA-N	-1	0	438.422	-1.955	40	0		IAABRM
CCC1(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)[N-]C(=O)NC1=O	ZINC000004994313	556026268	/nfs/dbraw/zinc/02/62/68/556026268.db2.gz	OQZHDCWRTJAPPA-CIPNSKCISA-N	-1	0	438.422	-1.955	40	0		IAABRM
CCC1(Sc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)[N-]C(=O)NC1=O	ZINC000004994314	556026193	/nfs/dbraw/zinc/02/61/93/556026193.db2.gz	OQZHDCWRTJAPPA-UKHPNBTGSA-N	-1	0	438.422	-1.955	40	0		IAABRM
Nc1nc2nc[nH]c2c(SCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-])n1	ZINC000005349576	556046998	/nfs/dbraw/zinc/04/69/98/556046998.db2.gz	WKCBPBWTLZHDOH-UHFFFAOYSA-N	-1	0	438.470	-1.369	40	0		IAABRM
O=C([O-])COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCO2	ZINC000005397423	291303666	/nfs/dbraw/zinc/30/36/66/291303666.db2.gz	CHDYORIWTJQCMI-BNBDDXAPSA-N	-1	0	433.377	-1.007	40	0	biogenic,in-vitro	IAABRM
COCC(=O)N1CCN(C(=O)CSCC(=O)[O-])C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000005413938	291301928	/nfs/dbraw/zinc/30/19/28/291301928.db2.gz	QGRWODDOICRUNS-RYUDHWBXSA-N	-1	0	430.483	-2.115	40	0	biogenic,in-vitro	IAABRM
CS(=O)(=O)N1CCN(C(=O)CSCC(=O)[O-])C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000005413946	291302563	/nfs/dbraw/zinc/30/25/63/291302563.db2.gz	ZXPDTBLXAGXLAJ-QWRGUYRKSA-N	-1	0	436.512	-2.329	40	0	biogenic,in-vitro	IAABRM
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)[n-]1	ZINC000005544895	556058377	/nfs/dbraw/zinc/05/83/77/556058377.db2.gz	IPUDHQGHUIRWBF-DALOQIEPSA-N	-1	0	445.235	-1.692	40	0		IAABRM
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)[n-]1	ZINC000005544896	556058399	/nfs/dbraw/zinc/05/83/99/556058399.db2.gz	IPUDHQGHUIRWBF-NUPWSADLSA-N	-1	0	445.235	-1.692	40	0		IAABRM
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000008216134	556152893	/nfs/dbraw/zinc/15/28/93/556152893.db2.gz	WVIMUEUQJFPNDK-PEBGCTIMSA-N	-1	0	446.246	-2.346	40	0	endogenous,in-man	IAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)[n-]1	ZINC000008652670	556196636	/nfs/dbraw/zinc/19/66/36/556196636.db2.gz	MZQPAQHEJBTUML-DALOQIEPSA-N	-1	0	429.167	-1.993	40	0		IAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)[n-]1	ZINC000008652671	556196581	/nfs/dbraw/zinc/19/65/81/556196581.db2.gz	MZQPAQHEJBTUML-NUPWSADLSA-N	-1	0	429.167	-1.993	40	0		IAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)[n-]1	ZINC000008652672	556196647	/nfs/dbraw/zinc/19/66/47/556196647.db2.gz	MZQPAQHEJBTUML-AVIDFEGHSA-N	-1	0	429.167	-2.405	40	0		IAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)[n-]1	ZINC000008652673	556196640	/nfs/dbraw/zinc/19/66/40/556196640.db2.gz	MZQPAQHEJBTUML-IRPHGTLLSA-N	-1	0	429.167	-2.405	40	0		IAABRM
Nc1nnc2nc(C(=C([O-])c3cccc(O)c3)c3nc4nnc(N)n4[nH]c3=O)c(=O)[nH]n12	ZINC000016942929	556649710	/nfs/dbraw/zinc/64/97/10/556649710.db2.gz	TUYUFGUPGUPTGS-UHFFFAOYSA-N	-1	0	436.352	-1.352	40	0		IAABRM
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)[n-]1	ZINC000017175369	556671443	/nfs/dbraw/zinc/67/14/43/556671443.db2.gz	IPUDHQGHUIRWBF-IRPHGTLLSA-N	-1	0	445.235	-1.692	40	0		IAABRM
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)[n-]1	ZINC000017175370	556671414	/nfs/dbraw/zinc/67/14/14/556671414.db2.gz	IPUDHQGHUIRWBF-AVIDFEGHSA-N	-1	0	445.235	-1.692	40	0		IAABRM
Nc1nnc2[nH]c(=O)c(C(=C([O-])c3ccc(F)cc3)c3nn4c(N)nnc4[nH]c3=O)nn12	ZINC000025585635	557217663	/nfs/dbraw/zinc/21/76/63/557217663.db2.gz	ZNRXJYGONNERGR-UHFFFAOYSA-N	-1	0	438.343	-1.743	40	0		IAABRM
CC(C)(O)[C@@H]1Cc2cc(CCC(=O)[O-])c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1	ZINC000039560059	291300215	/nfs/dbraw/zinc/30/02/15/291300215.db2.gz	KSRAFVSVWQIUDE-HXOUQKOFSA-N	-1	0	428.434	-1.043	40	0	biogenic,in-vitro	IAABRM
CC(C)(O)[C@H]1Cc2cc(CCC(=O)[O-])c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1	ZINC000039560060	291300656	/nfs/dbraw/zinc/30/06/56/291300656.db2.gz	KSRAFVSVWQIUDE-UPPPXSOGSA-N	-1	0	428.434	-1.043	40	0	biogenic,in-vitro	IAABRM
CC(=O)N[C@H]1[C@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000044075719	556665806	/nfs/dbraw/zinc/66/58/06/556665806.db2.gz	YVKMLCHQJOPFTE-WBXKCMFOSA-N	-1	0	435.430	-2.586	40	0		IAABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]S(=O)(=O)c2nnc(NC(C)=O)s2)s1	ZINC000077273327	568785191	/nfs/dbraw/zinc/78/51/91/568785191.db2.gz	IFHVLEPJWVZZBO-UHFFFAOYSA-N	-1	0	427.471	-1.026	40	0	in-vitro	IAABRM
O=C([O-])[C@@H]1O[C@H](OCC(CO)(CBr)CBr)[C@H](O)[C@H](O)[C@H]1O	ZINC000097977870	1068724288	/nfs/dbraw/zinc/72/42/88/1068724288.db2.gz	JQFPAHSMEUXVKF-PZACJGDYSA-N	-1	0	438.065	-1.336	40	0		IAABRM
CC(=O)Nc1c(O)nc(SCC(=O)Nc2cc(S(N)(=O)=O)ccc2C)[n-]c1=O	ZINC000104611026	557327465	/nfs/dbraw/zinc/32/74/65/557327465.db2.gz	KKDWVXJFYABLOG-UHFFFAOYSA-N	-1	0	427.464	-1.169	40	0		IAABRM
O=C([O-])[C@H]1O[C@H](OCC(CO)(CBr)CBr)[C@H](O)[C@H](O)[C@H]1O	ZINC000106040032	1068726764	/nfs/dbraw/zinc/72/67/64/1068726764.db2.gz	JQFPAHSMEUXVKF-BGJNVIQHSA-N	-1	0	438.065	-1.336	40	0		IAABRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000169686734	569000457	/nfs/dbraw/zinc/00/04/57/569000457.db2.gz	MUHBBHLZPHKTTR-GCNFNEMBSA-N	-1	0	444.440	-1.468	40	0	in-vitro	IAABRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000169686735	569000377	/nfs/dbraw/zinc/00/03/77/569000377.db2.gz	MUHBBHLZPHKTTR-VHOYBAKPSA-N	-1	0	444.440	-1.468	40	0	in-vitro	IAABRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000169686736	569000418	/nfs/dbraw/zinc/00/04/18/569000418.db2.gz	MUHBBHLZPHKTTR-VJOVQSOUSA-N	-1	0	444.440	-1.468	40	0	in-vitro	IAABRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000169686737	569000464	/nfs/dbraw/zinc/00/04/64/569000464.db2.gz	MUHBBHLZPHKTTR-QHQRUVCVSA-N	-1	0	444.440	-1.468	40	0	in-vitro	IAABRM
O=C([O-])COCCOC(=O)[C@@H](CCCNC(=O)COCCO)NC(=O)COCCO	ZINC000247343888	568630706	/nfs/dbraw/zinc/63/07/06/568630706.db2.gz	AZOZIZNECRGKFR-CYBMUJFWSA-N	-1	0	438.430	-2.970	40	0		IAABRM
O=C([O-])COCCOC(=O)[C@H](CCCNC(=O)COCCO)NC(=O)COCCO	ZINC000247343899	568630800	/nfs/dbraw/zinc/63/08/00/568630800.db2.gz	AZOZIZNECRGKFR-ZDUSSCGKSA-N	-1	0	438.430	-2.970	40	0		IAABRM
Nc1nc2c(ncn2[C@@H]2O[C@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257202408	568666466	/nfs/dbraw/zinc/66/64/66/568666466.db2.gz	ALRMAAJIULXUDJ-OZEUQBLTSA-N	-1	0	434.369	-2.732	40	0		IAABRM
Cn1c2c(ncn2[C@@H]2CN(C(=O)c3cccc(OCC(=O)[O-])c3)C[C@H]2O)c(=O)n(C)c1=O	ZINC000257256448	568691586	/nfs/dbraw/zinc/69/15/86/568691586.db2.gz	KLNOTVAQVMAANL-ZIAGYGMSSA-N	-1	0	443.416	-1.045	40	0		IAABRM
C[C@]1(O)CC2(CCN(C(=O)[C@@H]([NH3+])CCC(N)=O)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000257296315	568709615	/nfs/dbraw/zinc/70/96/15/568709615.db2.gz	RCEMFYCCXAPTLO-LXIYXOSZSA-N	-1	0	441.460	-1.246	40	0		IAABRM
CC1(C)S[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N2[C@@H]1C(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000257316939	568718612	/nfs/dbraw/zinc/71/86/12/568718612.db2.gz	VHQRCIMFZIODJQ-XFSCTAIGSA-N	-1	0	440.474	-1.566	40	0		IAABRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575426052	568865432	/nfs/dbraw/zinc/86/54/32/568865432.db2.gz	LMAVKJFGKMUPHC-CHWSQXEVSA-N	-1	0	436.464	-1.113	40	0		IAABRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	ZINC000575426053	568865433	/nfs/dbraw/zinc/86/54/33/568865433.db2.gz	LMAVKJFGKMUPHC-OLZOCXBDSA-N	-1	0	436.464	-1.113	40	0		IAABRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575426054	568865365	/nfs/dbraw/zinc/86/53/65/568865365.db2.gz	LMAVKJFGKMUPHC-QWHCGFSZSA-N	-1	0	436.464	-1.113	40	0		IAABRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	ZINC000575426055	568865500	/nfs/dbraw/zinc/86/55/00/568865500.db2.gz	LMAVKJFGKMUPHC-STQMWFEESA-N	-1	0	436.464	-1.113	40	0		IAABRM
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)[O-])[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426324	568865321	/nfs/dbraw/zinc/86/53/21/568865321.db2.gz	QZYKZQOKRFEGNL-NEPJUHHUSA-N	-1	0	436.464	-1.113	40	0		IAABRM
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)[O-])[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426325	568865300	/nfs/dbraw/zinc/86/53/00/568865300.db2.gz	QZYKZQOKRFEGNL-NWDGAFQWSA-N	-1	0	436.464	-1.113	40	0		IAABRM
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)[O-])[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426326	568865307	/nfs/dbraw/zinc/86/53/07/568865307.db2.gz	QZYKZQOKRFEGNL-RYUDHWBXSA-N	-1	0	436.464	-1.113	40	0		IAABRM
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)[O-])[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426327	568865267	/nfs/dbraw/zinc/86/52/67/568865267.db2.gz	QZYKZQOKRFEGNL-VXGBXAGGSA-N	-1	0	436.464	-1.113	40	0		IAABRM