smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](O)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O	ZINC000006483605	204180407	/nfs/dbraw/zinc/18/04/07/204180407.db2.gz	SMPCOLOECPREKW-HQKIHSOMSA-N	0	0	388.372	1.789	1	10		GDCFRN
CC[NH+](CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]	ZINC000013727949	204508752	/nfs/dbraw/zinc/50/87/52/204508752.db2.gz	AHXRHPBYCUUMIS-UHFFFAOYSA-N	0	0	388.467	1.307	1	10		GDCFRN
C[C@@H](Nc1c2ccccc2[nH+]c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000004177380	204031583	/nfs/dbraw/zinc/03/15/83/204031583.db2.gz	ZGGVWBGDDZLTBE-BZNIZROVSA-N	0	0	380.404	1.633	1	10		GDCFRN
Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)cn1	ZINC000066075363	136164340	/nfs/dbraw/zinc/16/43/40/136164340.db2.gz	WZVLQVVHYKFKAZ-UHFFFAOYSA-N	0	0	376.424	1.442	1	10	in-vitro	GDCFRN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O	ZINC000004991175	204101176	/nfs/dbraw/zinc/10/11/76/204101176.db2.gz	YOFDHOWPGULAQF-FIKIJFGZSA-N	0	0	398.367	1.182	1	10		GDCFRN
O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)CS[C@H]1c1ccccc1O	ZINC000073138109	205355667	/nfs/dbraw/zinc/35/56/67/205355667.db2.gz	FWLWSKHGXCLNJD-IBGZPJMESA-N	0	0	397.412	1.294	1	10		GDCFRN
CCCCN1C(=O)[C@H]2[C@H](c3ccc(OC)cc3O)[NH2+][C@@](C)(C(=O)[O-])[C@@H]2C1=O	ZINC000004580763	204056072	/nfs/dbraw/zinc/05/60/72/204056072.db2.gz	VOPZVBOAQABJMO-MMMWYMCRSA-N	0	0	376.409	1.290	2	10		GDCFRN
O=C1NC(=S)S[C@@H]1NS(=O)(=O)c1ccc(/N=N/c2ncccn2)cc1	ZINC000098083120	205600306	/nfs/dbraw/zinc/60/03/06/205600306.db2.gz	CUZQEDFANCGLNC-SHYALIGYSA-N	0	0	394.463	1.644	1	10		GDCFRN
CC1(C)OC(=O)[C@@]2(C=C[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1	ZINC000045357737	205096308	/nfs/dbraw/zinc/09/63/08/205096308.db2.gz	PENUXBPJWRTPFZ-LZBRDDGRSA-N	0	0	376.361	1.392	1	10		GDCFRN
O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)CS[C@@H]1c1ccccc1O	ZINC000073138104	205354990	/nfs/dbraw/zinc/35/49/90/205354990.db2.gz	FWLWSKHGXCLNJD-LJQANCHMSA-N	0	0	397.412	1.294	1	10		GDCFRN
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O	ZINC000006483597	204180128	/nfs/dbraw/zinc/18/01/28/204180128.db2.gz	UCILNJOMIKDJGF-MJQACMKBSA-N	0	0	386.356	1.803	1	10		GDCFRN
C[C@H](Nc1c2ccccc2[nH+]c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000004177379	204031936	/nfs/dbraw/zinc/03/19/36/204031936.db2.gz	ZGGVWBGDDZLTBE-ZBEGNZNMSA-N	0	0	380.404	1.633	1	10		GDCFRN
COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O	ZINC000006483595	204180576	/nfs/dbraw/zinc/18/05/76/204180576.db2.gz	LAOYXEVHXSQMQD-JECHBYEQSA-N	0	0	384.340	1.953	1	10		GDCFRN
CC(C)=C(CO)C[C@@]12O[C@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O	ZINC000085592756	291107249	/nfs/dbraw/zinc/10/72/49/291107249.db2.gz	BORUXWZRILSBOH-SFTDATJTSA-N	0	0	388.416	1.608	1	10	biogenic,in-vitro	GDCFRN
C[C@]1(Br)C(=O)NC(=O)N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H]1[N-][N+]#N	ZINC000017214515	204609768	/nfs/dbraw/zinc/60/97/68/204609768.db2.gz	IMNYUQITPPIELN-VVZZIWFOSA-N	0	0	389.170	1.319	1	10		GDCFRN
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3O)[C@@H]12	ZINC000095581389	205501064	/nfs/dbraw/zinc/50/10/64/205501064.db2.gz	CPBGWKQZYUOEFS-NXEZZACHSA-N	0	0	375.391	1.357	1	10		GDCFRN
CCCn1c(=O)c2nc([C@@H]3CCC(=O)C3)[nH]c2n(CCc2ccc(N)cc2)c1=O	ZINC000013832609	207001955	/nfs/dbraw/zinc/00/19/55/207001955.db2.gz	SYUQQQFRDCSCCA-CQSZACIVSA-N	0	0	395.463	1.958	1	10		GDCFRN
CCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br	ZINC000027432265	207325438	/nfs/dbraw/zinc/32/54/38/207325438.db2.gz	PEXTUNYSUGCNRK-XCUBXJTOSA-N	0	0	392.210	1.681	1	10		GDCFRN
Cc1cc2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c(N2C(=O)CNC2=O)c1	ZINC000028822442	207349859	/nfs/dbraw/zinc/34/98/59/207349859.db2.gz	GQLRBLRVQLFCNY-UHFFFAOYSA-N	0	0	382.328	1.941	1	10		GDCFRN
COc1ccc2c(c1)[C@@H](/C=C1/c3cc(S(N)(=O)=O)ccc3NC1=O)CN2C	ZINC000040394933	207596918	/nfs/dbraw/zinc/59/69/18/207596918.db2.gz	UTQKOEQSWZUVKW-FQKZPNAISA-N	0	0	385.445	1.912	1	10		GDCFRN
CC(=O)NCCc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](NC(C)=O)O2	ZINC000013346510	291106706	/nfs/dbraw/zinc/10/67/06/291106706.db2.gz	MXCCEJSRHCXZMV-UXHICEINSA-N	0	0	386.404	1.751	1	10	biogenic,in-vitro	GDCFRN
COC(=O)CN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S	ZINC000028013586	207333599	/nfs/dbraw/zinc/33/35/99/207333599.db2.gz	PKXAILULYYLLEY-JYOAFUTRSA-N	0	0	382.375	1.698	1	10		GDCFRN
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(OC)cc1O)[NH2+][C@@]2(C)C(=O)[O-]	ZINC000020529052	207200222	/nfs/dbraw/zinc/20/02/22/207200222.db2.gz	VOPZVBOAQABJMO-XTDOFWJNSA-N	0	0	376.409	1.290	2	10		GDCFRN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CN3C(=O)c4ccccc4C3=O)O2)c(=O)[nH]c1=O	ZINC000026486844	207314081	/nfs/dbraw/zinc/31/40/81/207314081.db2.gz	RGMKGDJNRIMSJB-BFHYXJOUSA-N	0	0	396.363	1.108	1	10		GDCFRN
COc1cc(N2CCc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC	ZINC000029559811	207364020	/nfs/dbraw/zinc/36/40/20/207364020.db2.gz	VRAQRVBTBLLOGP-UHFFFAOYSA-N	0	0	382.424	1.778	1	10		GDCFRN
CCCn1c(=O)c2nc([C@H]3CCC(=O)C3)[nH]c2n(CCc2ccc(N)cc2)c1=O	ZINC000013832610	207001873	/nfs/dbraw/zinc/00/18/73/207001873.db2.gz	SYUQQQFRDCSCCA-AWEZNQCLSA-N	0	0	395.463	1.958	1	10		GDCFRN
COc1ccc(C[C@]2(O)[C@H](COC(=O)c3ccc(O)c(O)c3)[C@@H]2O)cc1OC	ZINC000033833783	291110505	/nfs/dbraw/zinc/11/05/05/291110505.db2.gz	YFTZOOKESGCQMT-MJWYBRSISA-N	0	0	390.388	1.236	1	10	biogenic,in-vitro	GDCFRN
COc1ccc(N2CCN(CCn3c(=O)[nH]c4sccc4c3=O)CC2)cc1	ZINC000029469265	207362974	/nfs/dbraw/zinc/36/29/74/207362974.db2.gz	WXTOGNWSCLQJMQ-UHFFFAOYSA-N	0	0	386.477	1.582	1	10		GDCFRN
Cc1cc(=O)oc2cc3occ(C=C4C(=O)NC(=S)NC4=O)c(=O)c3cc12	ZINC000073140497	208032355	/nfs/dbraw/zinc/03/23/55/208032355.db2.gz	XFLSPZWMGBJYNY-UHFFFAOYSA-N	0	0	382.353	1.962	1	10		GDCFRN
[NH3+]CCCn1c2c(c3ccc(NC(=O)C(=O)[O-])cc3c1=O)C(=O)c1ccccc1-2	ZINC000095584645	208237209	/nfs/dbraw/zinc/23/72/09/208237209.db2.gz	RXLIPTYWGFCFIS-UHFFFAOYSA-N	0	0	391.383	1.585	1	10		GDCFRN
CN(C)CCNc1nnc(NCCN(C)C)c2c1C(=O)c1ccccc1C2=O	ZINC000000599205	206307829	/nfs/dbraw/zinc/30/78/29/206307829.db2.gz	OTVNDYNVDGMDMZ-UHFFFAOYSA-N	0	0	382.468	1.199	1	10		GDCFRN
CCO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Br	ZINC000027426924	207326089	/nfs/dbraw/zinc/32/60/89/207326089.db2.gz	PEXTUNYSUGCNRK-ZUDNVEBESA-N	0	0	392.210	1.681	1	10		GDCFRN
O=C1c2ccsc2C(=O)c2c(NCCN3CC3)ccc(NCCN3CC3)c21	ZINC000026577243	207316254	/nfs/dbraw/zinc/31/62/54/207316254.db2.gz	CPLSCFCSEPZLBL-UHFFFAOYSA-N	0	0	382.489	1.979	1	10		GDCFRN
C[C@]1(Br)C(=O)NC(=O)N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	ZINC000017214520	210208153	/nfs/dbraw/zinc/20/81/53/210208153.db2.gz	IMNYUQITPPIELN-WIWHXQPGSA-N	0	0	389.170	1.955	1	10		GDCFRN
Cc1nc2sc(S(N)(=O)=O)nn2c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1	ZINC000072177596	211082431	/nfs/dbraw/zinc/08/24/31/211082431.db2.gz	UEIHXCDMRHHJHQ-FOCLMDBBSA-N	0	0	395.382	1.430	1	10		GDCFRN
C[C@@]1(Br)C(=O)NC(=O)N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H]1[N-][N+]#N	ZINC000017214522	210208235	/nfs/dbraw/zinc/20/82/35/210208235.db2.gz	IMNYUQITPPIELN-UTAYWCBXSA-N	0	0	389.170	1.319	1	10		GDCFRN
COC(=O)C1C(c2ccc(O)c(O)c2)C(C(=O)OC)C1c1ccc(O)c(O)c1	ZINC000013377842	291108710	/nfs/dbraw/zinc/10/87/10/291108710.db2.gz	DKLFNCPAHCKZMU-UHFFFAOYSA-N	0	0	388.372	1.968	1	10	biogenic,in-vitro	GDCFRN
CCO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Br	ZINC000003807956	209455249	/nfs/dbraw/zinc/45/52/49/209455249.db2.gz	PEXTUNYSUGCNRK-GFIAMVSTSA-N	0	0	392.210	1.681	1	10		GDCFRN
O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3O)[C@H]12	ZINC000095581391	211279227	/nfs/dbraw/zinc/27/92/27/211279227.db2.gz	CPBGWKQZYUOEFS-VHSXEESVSA-N	0	0	375.391	1.357	1	10		GDCFRN
NS(=O)(=O)c1ccc(/N=N/C2=c3cc(Br)ccc3=NC2=O)cc1	ZINC000020149018	210319566	/nfs/dbraw/zinc/31/95/66/210319566.db2.gz	BWTHJLODYBOEIY-VHEBQXMUSA-N	0	0	393.222	1.148	1	10	in-vivo	GDCFRN
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(cnn2C)C4=NCC3)cc1	ZINC000013687120	210078983	/nfs/dbraw/zinc/07/89/83/210078983.db2.gz	CKOLBFNMYHDOKL-UHFFFAOYSA-N	0	0	380.429	1.705	1	10		GDCFRN
C[C@H]1N=N[C@@H](c2ccc(S(=O)(=O)N[C@@H]3SC(=S)NC3=O)cc2)S1	ZINC000013532973	210065387	/nfs/dbraw/zinc/06/53/87/210065387.db2.gz	ZXILJSFDVXHSSD-MQOMDTIOSA-N	0	0	388.521	1.983	1	10		GDCFRN
C[NH2+][C@@H]1C=CCOc2cc3c(c([O-])c21)C(=O)c1c(cc(OC)c(O)c1CO)C3=O	ZINC000085486897	291108684	/nfs/dbraw/zinc/10/86/84/291108684.db2.gz	PLBZUPDLWADFLF-GFCCVEGCSA-N	0	0	397.383	1.583	1	10	biogenic,in-vitro	GDCFRN
COc1cc([C@@H]2c3cc(O)c(O)cc3[C@H](O)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O	ZINC000006483604	212117499	/nfs/dbraw/zinc/11/74/99/212117499.db2.gz	SMPCOLOECPREKW-MJQACMKBSA-N	0	0	388.372	1.789	1	10		GDCFRN
COc1cc(N2CC[C@@H]3c4c(N)nc(N)nc4NC[C@H]3C2)cc(OC)c1OC	ZINC000013762713	221288476	/nfs/dbraw/zinc/28/84/76/221288476.db2.gz	DUKSWTDASFETGZ-JQWIXIFHSA-N	0	0	386.456	1.702	1	10		GDCFRN
COc1cc([C@@H]2Oc3cc(/C=C/CO)cc(OC)c3O[C@@H]2CO)cc(O)c1O	ZINC000013462093	291110145	/nfs/dbraw/zinc/11/01/45/291110145.db2.gz	GJTCFMOIDDENBS-HYIIBOEBSA-N	0	0	390.388	1.994	1	10	biogenic,in-vitro	GDCFRN
COc1ccc([C@H]2Oc3cc(OC)c(O)c(O)c3C(=O)[C@@H]2OC)c(O)c1O	ZINC000069482253	291110600	/nfs/dbraw/zinc/11/06/00/291110600.db2.gz	KBYNNCARPAANNO-MSOLQXFVSA-N	0	0	378.333	1.858	1	10	biogenic,in-vitro	GDCFRN
C[C@@H]1N=N[C@@H](c2ccc(S(=O)(=O)N[C@@H]3SC(=S)NC3=O)cc2)S1	ZINC000013532978	221272193	/nfs/dbraw/zinc/27/21/93/221272193.db2.gz	ZXILJSFDVXHSSD-DIMCTHFVSA-N	0	0	388.521	1.983	1	10		GDCFRN
O=C([O-])[C@H]1[NH2+][C@H](c2cc(Cl)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000034855184	221806985	/nfs/dbraw/zinc/80/69/85/221806985.db2.gz	SNWVRDJKEPSFRW-JJXSEGSLSA-N	0	0	386.791	1.949	1	10		GDCFRN
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)c(=O)cc-3[nH]c2-1	ZINC000017175539	221380527	/nfs/dbraw/zinc/38/05/27/221380527.db2.gz	NZBWDXQHPPLZOH-HXUWFJFHSA-N	0	0	380.356	1.491	1	10		GDCFRN
C/C=C1\[C@H](O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1	ZINC000038318756	571754011	/nfs/dbraw/zinc/75/40/11/571754011.db2.gz	BIWKXNFEOZXNLX-SQOYHTLWSA-N	0	0	378.377	1.542	1	10	endogenous,in-man	GDCFRN
COc1ccc(N2CCN(S(=O)(=O)c3csc(C(N)=O)c3)CC2)cc1	ZINC000006859555	220971718	/nfs/dbraw/zinc/97/17/18/220971718.db2.gz	IARQYYFOFXXBBO-UHFFFAOYSA-N	0	0	381.479	1.367	1	10		GDCFRN
C[C@H](Nc1c2ccccc2[nH+]c2ccccc21)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000004177381	220690696	/nfs/dbraw/zinc/69/06/96/220690696.db2.gz	ZGGVWBGDDZLTBE-MEDUHNTESA-N	0	0	380.404	1.633	1	10		GDCFRN
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2cnn(C)c2C4=NCC3)cc1	ZINC000013687155	221281217	/nfs/dbraw/zinc/28/12/17/221281217.db2.gz	NKZARHNKWVBABN-UHFFFAOYSA-N	0	0	380.429	1.705	1	10		GDCFRN
Nc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc32)cc1	ZINC000029041441	221689274	/nfs/dbraw/zinc/68/92/74/221689274.db2.gz	ODZNFTDJLNIURO-UHFFFAOYSA-N	0	0	385.449	1.866	1	10		GDCFRN