smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N[C@@H]1[C@H](Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000001677556	194131100	/nfs/dbraw/zinc/13/11/00/194131100.db2.gz	CRVKPKMYALWGOW-IECFSIQFSA-N	-1	0	467.504	-1.059	40	0		JAABRM
CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CCO)CO[C@@H]21	ZINC000003874302	194365708	/nfs/dbraw/zinc/36/57/08/194365708.db2.gz	UHRBTBZOWWGKMK-DOMZBBRYSA-N	-1	0	496.474	-1.291	40	0	investigational	JAABRM
CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CCO)CO[C@H]21	ZINC000003874305	554471298	/nfs/dbraw/zinc/47/12/98/554471298.db2.gz	UHRBTBZOWWGKMK-SWLSCSKDSA-N	-1	0	496.474	-1.291	40	0		JAABRM
CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)COCC(=O)[O-])C(N)=O	ZINC000004221718	519244000	/nfs/dbraw/zinc/24/40/00/519244000.db2.gz	DJOVYMSAYGSRBA-LZWOXQAQSA-N	-1	0	478.506	-1.317	40	0	biogenic,in-vitro	JAABRM
NC(=O)CCNC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-]	ZINC000004221728	526871073	/nfs/dbraw/zinc/87/10/73/526871073.db2.gz	KFGZELRBJMYHPL-RYUDHWBXSA-N	-1	0	476.533	-1.521	40	0	biogenic,in-vitro	JAABRM
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](NC(=O)CO)CCN1C(=O)CSCC(=O)[O-]	ZINC000004221754	526953011	/nfs/dbraw/zinc/95/30/11/526953011.db2.gz	NTUIZFYKXPDFKW-XHSDSOJGSA-N	-1	0	480.543	-1.515	40	0	biogenic,in-vitro	JAABRM
COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)CSCC(=O)[O-])[C@@H](O)[C@H](O)C2)C(N)=O)cc1	ZINC000004221807	554476335	/nfs/dbraw/zinc/47/63/35/554476335.db2.gz	HXQLRGJGGLCEKO-YYAJDYIMSA-N	-1	0	481.527	-1.438	40	0	biogenic,in-vitro	JAABRM
O=C([O-])CC1(CC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H]3CCCNC3=O)C[C@@H](O)[C@@H]2O)CCCC1	ZINC000004221889	527568978	/nfs/dbraw/zinc/56/89/78/527568978.db2.gz	SIHIMCUHQOVGSA-RRZPOUEKSA-N	-1	0	455.508	-1.462	40	0	biogenic,in-vitro	JAABRM
O=C([O-])COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1	ZINC000004259942	527613824	/nfs/dbraw/zinc/61/38/24/527613824.db2.gz	OGOWONLPCZHTCG-LBTBCDHLSA-N	-1	0	472.418	-1.029	40	0	biogenic,in-vitro	JAABRM
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	ZINC000004522261	194391542	/nfs/dbraw/zinc/39/15/42/194391542.db2.gz	CRVKPKMYALWGOW-PNKHAZJDSA-N	-1	0	467.504	-1.059	40	0		JAABRM
CC(=O)N[C@H]1[C@H](Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004522262	194391539	/nfs/dbraw/zinc/39/15/39/194391539.db2.gz	CRVKPKMYALWGOW-OBVSXPTNSA-N	-1	0	467.504	-1.059	40	0		JAABRM
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	ZINC000004522263	194391527	/nfs/dbraw/zinc/39/15/27/194391527.db2.gz	CRVKPKMYALWGOW-JCECYMMASA-N	-1	0	467.504	-1.059	40	0		JAABRM
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000004522266	194391516	/nfs/dbraw/zinc/39/15/16/194391516.db2.gz	NVPQBSVXYCQSFY-BIVLZKPYSA-N	-1	0	453.477	-1.367	40	0		JAABRM
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000004522267	194391665	/nfs/dbraw/zinc/39/16/65/194391665.db2.gz	NVPQBSVXYCQSFY-KSWRQPAISA-N	-1	0	453.477	-1.367	40	0		JAABRM
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000004522268	194391521	/nfs/dbraw/zinc/39/15/21/194391521.db2.gz	NVPQBSVXYCQSFY-UTSKFRMZSA-N	-1	0	453.477	-1.367	40	0		JAABRM
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000004522269	194391635	/nfs/dbraw/zinc/39/16/35/194391635.db2.gz	NVPQBSVXYCQSFY-SIRPWMCASA-N	-1	0	453.477	-1.367	40	0		JAABRM
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000004533968	519687054	/nfs/dbraw/zinc/68/70/54/519687054.db2.gz	HJDRXEQUFWLOGJ-ZQDZILKHSA-N	-1	0	487.510	-2.868	40	0		JAABRM
CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000004533969	519698452	/nfs/dbraw/zinc/69/84/52/519698452.db2.gz	HJDRXEQUFWLOGJ-BYNSBNAKSA-N	-1	0	487.510	-2.868	40	0		JAABRM
CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000004533970	519687262	/nfs/dbraw/zinc/68/72/62/519687262.db2.gz	HJDRXEQUFWLOGJ-LJISPDSOSA-N	-1	0	487.510	-2.868	40	0		JAABRM
CC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)[O-])C[C@@H]1O	ZINC000004557127	194392353	/nfs/dbraw/zinc/39/23/53/194392353.db2.gz	KKDWIUJBUSOPGC-DJNVXZDFSA-N	-1	0	467.427	-1.370	40	0		JAABRM
CC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)[O-])C[C@@H]1O	ZINC000004557128	194392180	/nfs/dbraw/zinc/39/21/80/194392180.db2.gz	KKDWIUJBUSOPGC-QKHAELRGSA-N	-1	0	467.427	-1.370	40	0		JAABRM
CC(=O)N[C@H]1[C@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO	ZINC000004557129	194392262	/nfs/dbraw/zinc/39/22/62/194392262.db2.gz	KKDWIUJBUSOPGC-VMDRILMBSA-N	-1	0	467.427	-1.370	40	0		JAABRM
CC(=O)N[C@H]1[C@H](O)C[C@@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO	ZINC000004557130	194392384	/nfs/dbraw/zinc/39/23/84/194392384.db2.gz	KKDWIUJBUSOPGC-GSGLZRSWSA-N	-1	0	467.427	-1.370	40	0		JAABRM
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3NC(C)=O)cc2)nn1	ZINC000004706608	524694381	/nfs/dbraw/zinc/69/43/81/524694381.db2.gz	VBSDYIJVCNCPCH-LRMKFPBYSA-N	-1	0	483.503	-1.358	40	0		JAABRM
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3NC(C)=O)cc2)nn1	ZINC000004706609	524693405	/nfs/dbraw/zinc/69/34/05/524693405.db2.gz	VBSDYIJVCNCPCH-DYTYQCPDSA-N	-1	0	483.503	-1.358	40	0		JAABRM
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cc2)nn1	ZINC000004706610	524695224	/nfs/dbraw/zinc/69/52/24/524695224.db2.gz	VBSDYIJVCNCPCH-LDFOPSEGSA-N	-1	0	483.503	-1.358	40	0		JAABRM
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)cc2)nn1	ZINC000004706611	524695195	/nfs/dbraw/zinc/69/51/95/524695195.db2.gz	VBSDYIJVCNCPCH-QZCFVMSDSA-N	-1	0	483.503	-1.358	40	0		JAABRM
COc1cc(C(NC(=O)N2C(=O)C=CC2=O)NC(=O)N2C(=O)C=CC2=O)cc(S(=O)(=O)[O-])c1O	ZINC000004802126	522183093	/nfs/dbraw/zinc/18/30/93/522183093.db2.gz	QLUKTRGZCAKJFI-UHFFFAOYSA-N	-1	0	494.394	-1.085	40	0		JAABRM
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004963040	554483815	/nfs/dbraw/zinc/48/38/15/554483815.db2.gz	MTAPNTGRYQXDAC-BGNCJLHMSA-N	-1	0	495.363	-1.092	40	0		JAABRM
CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004963042	554483867	/nfs/dbraw/zinc/48/38/67/554483867.db2.gz	MTAPNTGRYQXDAC-HWKXDMQWSA-N	-1	0	495.363	-1.092	40	0		JAABRM
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004963044	554484046	/nfs/dbraw/zinc/48/40/46/554484046.db2.gz	MTAPNTGRYQXDAC-COWZWYNKSA-N	-1	0	495.363	-1.092	40	0		JAABRM
CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004963046	554484107	/nfs/dbraw/zinc/48/41/07/554484107.db2.gz	MTAPNTGRYQXDAC-VNUKXSOBSA-N	-1	0	495.363	-1.092	40	0		JAABRM
O=C([O-])CSCC(=O)N1CCN(C(=O)c2cnccn2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1	ZINC000005413942	554490366	/nfs/dbraw/zinc/49/03/66/554490366.db2.gz	YZZSNLXFSLGRGG-JSGCOSHPSA-N	-1	0	464.504	-1.658	40	0	biogenic,in-vitro	JAABRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(O)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005663669	527329670	/nfs/dbraw/zinc/32/96/70/527329670.db2.gz	SERPYWCCDHWSRV-STQMWFEESA-N	-1	0	456.477	-1.058	40	0		JAABRM
[NH3+][C@@H](CCC(=O)N[C@H](CSCC(=O)Nc1ccc(O)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005663672	527329557	/nfs/dbraw/zinc/32/95/57/527329557.db2.gz	SERPYWCCDHWSRV-QWHCGFSZSA-N	-1	0	456.477	-1.058	40	0		JAABRM
[NH3+][C@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(O)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005663675	527384102	/nfs/dbraw/zinc/38/41/02/527384102.db2.gz	SERPYWCCDHWSRV-OLZOCXBDSA-N	-1	0	456.477	-1.058	40	0		JAABRM
[NH3+][C@H](CCC(=O)N[C@H](CSCC(=O)Nc1ccc(O)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005663679	527384169	/nfs/dbraw/zinc/38/41/69/527384169.db2.gz	SERPYWCCDHWSRV-CHWSQXEVSA-N	-1	0	456.477	-1.058	40	0		JAABRM
O=C([O-])CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	ZINC000005700401	527611613	/nfs/dbraw/zinc/61/16/13/527611613.db2.gz	GMMNGUALWAADEZ-UHFFFAOYSA-N	-1	0	494.461	-3.422	40	0		JAABRM
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[n-]c1=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005888684	554495364	/nfs/dbraw/zinc/49/53/64/554495364.db2.gz	QRAJXGDBCGNWBK-PFFFPCNUSA-N	-1	0	477.446	-3.107	40	0		JAABRM
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[n-]c1=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005888694	554495292	/nfs/dbraw/zinc/49/52/92/554495292.db2.gz	QRAJXGDBCGNWBK-AIUMHDJVSA-N	-1	0	477.446	-3.107	40	0		JAABRM
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[n-]c1=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O	ZINC000005888701	554495384	/nfs/dbraw/zinc/49/53/84/554495384.db2.gz	QRAJXGDBCGNWBK-BGPZULBFSA-N	-1	0	477.446	-3.107	40	0		JAABRM
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[n-]c1=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O	ZINC000005888707	554495313	/nfs/dbraw/zinc/49/53/13/554495313.db2.gz	QRAJXGDBCGNWBK-WHPHWUKISA-N	-1	0	477.446	-3.107	40	0		JAABRM
CC(=O)OC[C@H]1O[C@@H](Sc2n[nH]c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000006143859	554509586	/nfs/dbraw/zinc/50/95/86/554509586.db2.gz	PDDJQVOWAJDKPZ-UWHVMBRKSA-N	-1	0	475.432	-1.367	40	0		JAABRM
CC(=O)OC[C@@H]1O[C@@H](Sc2n[nH]c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000006143860	554509607	/nfs/dbraw/zinc/50/96/07/554509607.db2.gz	PDDJQVOWAJDKPZ-YTORKDELSA-N	-1	0	475.432	-1.367	40	0		JAABRM
CC(=O)OC[C@H]1O[C@@H](Sc2n[nH]c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000006143861	194414498	/nfs/dbraw/zinc/41/44/98/194414498.db2.gz	PDDJQVOWAJDKPZ-WSGDXGOYSA-N	-1	0	475.432	-1.367	40	0		JAABRM
CC(=O)OC[C@@H]1O[C@@H](Sc2n[nH]c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000006143862	554509538	/nfs/dbraw/zinc/50/95/38/554509538.db2.gz	PDDJQVOWAJDKPZ-AWYNBESOSA-N	-1	0	475.432	-1.367	40	0		JAABRM
CC(=O)OC[C@H]1O[C@@H](n2nc(N(C)C)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000009033302	554867684	/nfs/dbraw/zinc/86/76/84/554867684.db2.gz	FJUIGBPJSWMBOZ-ZFHCCXERSA-N	-1	0	486.434	-1.747	40	0		JAABRM
CC(=O)OC[C@@H]1O[C@H](Sc2n[nH]c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000011995064	555878148	/nfs/dbraw/zinc/87/81/48/555878148.db2.gz	PDDJQVOWAJDKPZ-CGOYYEKTSA-N	-1	0	475.432	-1.367	40	0		JAABRM
CC(=O)OC[C@H]1O[C@H](Sc2n[nH]c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000011995065	555878237	/nfs/dbraw/zinc/87/82/37/555878237.db2.gz	PDDJQVOWAJDKPZ-XRMRDTNMSA-N	-1	0	475.432	-1.367	40	0		JAABRM
CC(=O)N[C@@H]1[C@@H](O)C[C@@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO	ZINC000012501070	555991207	/nfs/dbraw/zinc/99/12/07/555991207.db2.gz	KKDWIUJBUSOPGC-BXUCOHMGSA-N	-1	0	467.427	-1.370	40	0		JAABRM
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000015721332	555955478	/nfs/dbraw/zinc/95/54/78/555955478.db2.gz	PQZUTQBEOFBSLP-KKUMJFAQSA-N	-1	0	484.531	-1.340	40	0		JAABRM
CNC(=O)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccc(O)cc1	ZINC000021981690	1067525815	/nfs/dbraw/zinc/52/58/15/1067525815.db2.gz	BHELIUBJHYAEDK-UIHGTFFFSA-N	-1	0	493.542	-1.355	40	0		JAABRM
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