smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nn(C(=O)CC(=O)Nc2ccc(C)cc2)c(C)c1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1	ZINC000005537598	561696094	/nfs/dbraw/zinc/69/60/94/561696094.db2.gz	UOZNFDQSHMLXCP-OCEACIFDSA-N	-1	0	563.614	3.486	1	10		KGCFRM
CCCOC(=O)c1ccc([O-])c(C[NH2+][C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)[O-])C(C)C)c1	ZINC000026831943	561823228	/nfs/dbraw/zinc/82/32/28/561823228.db2.gz	QTOIEKNNEDCUIR-GNKBHMEESA-N	-1	0	587.739	3.123	1	10		KGCFRM
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)([O-])OCCOc3ccc4ccccc4c3)O2)c(=O)[nH]c1=O	ZINC000027081511	561835179	/nfs/dbraw/zinc/83/51/79/561835179.db2.gz	QZUSBIUABGLPAM-ZCNNSNEGSA-N	-1	0	517.435	3.177	1	10		KGCFRM
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)([O-])OCCOc3cccc4ccccc43)O2)c(=O)[nH]c1=O	ZINC000027086069	561836360	/nfs/dbraw/zinc/83/63/60/561836360.db2.gz	QLXQDDLMOWOBBG-SXLOBPIMSA-N	-1	0	517.435	3.177	1	10		KGCFRM
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000027552271	561868347	/nfs/dbraw/zinc/86/83/47/561868347.db2.gz	KMNUZFJOZRGLTL-LTHHGEMVSA-N	-1	0	707.651	3.347	1	10		KGCFRM
COc1ccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)C(=O)[O-])cc3)CC2)cc1	ZINC000028978623	561987999	/nfs/dbraw/zinc/98/79/99/561987999.db2.gz	JRJYASJXABFMAT-KYJUHHDHSA-N	-1	0	606.745	3.295	1	10		KGCFRM
CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000029316999	562012634	/nfs/dbraw/zinc/01/26/34/562012634.db2.gz	BKBHKEXDSFZADU-DBDPBMGJSA-N	-1	0	711.708	3.262	1	10		KGCFRM
CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(CN3CCS(=O)(=O)CC3)c2)c(Cl)c1Cl	ZINC000029342025	562015457	/nfs/dbraw/zinc/01/54/57/562015457.db2.gz	AGAWMNDNUXJDFA-UHFFFAOYSA-N	-1	0	516.399	3.102	1	10		KGCFRM
O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(I)cc1	ZINC000037858291	562061877	/nfs/dbraw/zinc/06/18/77/562061877.db2.gz	HOZMXIPMJIGFMB-ZROIWOOFSA-N	-1	0	516.076	3.357	1	10	in-vivo	KGCFRM
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@@](=O)([O-])OCCOc3cccc4ccccc43)O2)c(=O)[nH]c1=O	ZINC000040479871	562077555	/nfs/dbraw/zinc/07/75/55/562077555.db2.gz	QLXQDDLMOWOBBG-IHPCNDPISA-N	-1	0	517.435	3.177	1	10		KGCFRM
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@@](=O)([O-])OCCOc3ccc4ccccc4c3)O2)c(=O)[nH]c1=O	ZINC000040701027	562079083	/nfs/dbraw/zinc/07/90/83/562079083.db2.gz	QZUSBIUABGLPAM-UFYCRDLUSA-N	-1	0	517.435	3.177	1	10		KGCFRM
Cc1[n-]n(C(=O)c2ccc(Cl)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)N(C)c2ncccn2)cc1	ZINC000049757013	562675389	/nfs/dbraw/zinc/67/53/89/562675389.db2.gz	CLJBJSJVHIOSAC-SVPNMLMASA-N	-1	0	511.951	3.466	1	10		KGCFRM
CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049799805	562685458	/nfs/dbraw/zinc/68/54/58/562685458.db2.gz	BKBHKEXDSFZADU-XHVSNXGFSA-N	-1	0	711.708	3.262	1	10		KGCFRM
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049899090	562693039	/nfs/dbraw/zinc/69/30/39/562693039.db2.gz	KMNUZFJOZRGLTL-KHBHBOHPSA-N	-1	0	707.651	3.347	1	10		KGCFRM
COC(=O)/C(=C/c1ccc(O)c(O)c1)Oc1cc(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])ccc1O	ZINC000070454924	560047919	/nfs/dbraw/zinc/04/79/19/560047919.db2.gz	UJELHBDMWUGMOW-FOWWGYAWSA-N	-1	0	552.488	3.060	1	10	biogenic,in-vitro	KGCFRM
CCOC(=O)[C@H]1c2c(c(O)ccc2/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])O[C@@H]1c1ccc(O)c(O)c1	ZINC000070454964	560047857	/nfs/dbraw/zinc/04/78/57/560047857.db2.gz	UQBAXWCHEGNHII-ZBBBDWFHSA-N	-1	0	566.515	3.247	1	10	biogenic,in-vitro	KGCFRM
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc2c(c1)O/C(=C\c1ccc(O)c(O)c1)C(=O)O2	ZINC000070457399	560047047	/nfs/dbraw/zinc/04/70/47/560047047.db2.gz	UETMHVLDDNLIIW-HTJQHIEUSA-N	-1	0	520.446	3.100	1	10	biogenic,in-vitro	KGCFRM
C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)[O-])c(O)c2C3=O)C[C@@H](O)[C@@H]1O[C@H]1CC[C@H](O[C@H]2CCC(=O)[C@H](C)O2)[C@H](C)O1	ZINC000084616914	562744685	/nfs/dbraw/zinc/74/46/85/562744685.db2.gz	AWLGEFWKPFTPQO-SRLSEHIVSA-N	-1	0	712.745	3.242	1	10		KGCFRM
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(Oc2cc3cc(O)c(O)cc3oc2=O)c(O)c1	ZINC000085842743	291795182	/nfs/dbraw/zinc/79/51/82/291795182.db2.gz	FGLLLJUSIHHQKZ-YVRWJWEHSA-N	-1	0	536.445	3.366	1	10	endogenous,in-man	KGCFRM
COC(=O)/C(=C/c1ccc(O)c(O)c1)Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])cc1O	ZINC000085843941	291785648	/nfs/dbraw/zinc/78/56/48/291785648.db2.gz	JRSJLGASDWZQGF-FOWWGYAWSA-N	-1	0	552.488	3.060	1	10	endogenous,in-man	KGCFRM
CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000095542040	562756501	/nfs/dbraw/zinc/75/65/01/562756501.db2.gz	AJYHNZSPYYRPSL-PIXAVGEUSA-N	-1	0	739.718	3.179	1	10		KGCFRM
CN(C)S(=O)(=O)c1ccc(-c2c(O)c([O-])c3c(c2S(=O)(=O)N(C)C)CN(Cc2ccc(F)c(Cl)c2)C3=O)cc1	ZINC000095559365	562762723	/nfs/dbraw/zinc/76/27/23/562762723.db2.gz	VQWGLYRTDQYVDL-UHFFFAOYSA-N	-1	0	598.074	3.214	1	10		KGCFRM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)[O-]	ZINC000095607444	562782845	/nfs/dbraw/zinc/78/28/45/562782845.db2.gz	VZTLKMCPMIEHCZ-FSEITFBQSA-N	-1	0	750.897	3.163	1	10		KGCFRM
O=C(CCCCCC(=O)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1)NCC(=O)Nc1ccc(CO)cc1	ZINC000096934535	562803911	/nfs/dbraw/zinc/80/39/11/562803911.db2.gz	VWBDFDCSFHEUHO-UHFFFAOYSA-N	-1	0	606.584	3.386	1	10		KGCFRM
CS(=O)(=O)[N-]c1sc2c(c1C(=O)NN1C(=O)CS[C@H]1c1coc3ccccc3c1=O)CCCC2	ZINC000098082489	562805282	/nfs/dbraw/zinc/80/52/82/562805282.db2.gz	JBPXTCKNGZDNRV-QFIPXVFZSA-N	-1	0	519.626	3.024	1	10		KGCFRM
CS(=O)(=O)[N-]c1sc2c(c1C(=O)NN1C(=O)CS[C@@H]1c1coc3ccccc3c1=O)CCCC2	ZINC000098082490	562805281	/nfs/dbraw/zinc/80/52/81/562805281.db2.gz	JBPXTCKNGZDNRV-JOCHJYFZSA-N	-1	0	519.626	3.024	1	10		KGCFRM
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4ccccc4)ccc3N2)c([O-])c2cccnc21	ZINC000101085918	562809042	/nfs/dbraw/zinc/80/90/42/562809042.db2.gz	UUFKFSBKALFSCD-UHFFFAOYSA-N	-1	0	582.664	3.478	1	10		KGCFRM
Cc1[n-]n(C(=O)c2ccc(Cl)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)N(C)c2ncccn2)cc1	ZINC000101305382	562810287	/nfs/dbraw/zinc/81/02/87/562810287.db2.gz	CLJBJSJVHIOSAC-ILIWDHLYSA-N	-1	0	511.951	3.466	1	10		KGCFRM
COc1cccc(NC(=O)CC(=O)N2N[C@@H](c3ccccc3)C(=NNc3cccc(C(=O)[O-])c3)C2=O)c1	ZINC000102983394	562813899	/nfs/dbraw/zinc/81/38/99/562813899.db2.gz	AKGOVXFIVQEQNZ-RJIJFEBCSA-N	-1	0	501.499	3.489	1	10		KGCFRM
COc1cccc(NC(=O)CC(=O)N2N[C@@H](c3ccccc3)C(=NNc3cccc(C(=O)[O-])c3)C2=O)c1	ZINC000102983396	562813865	/nfs/dbraw/zinc/81/38/65/562813865.db2.gz	AKGOVXFIVQEQNZ-UHYCODETSA-N	-1	0	501.499	3.489	1	10		KGCFRM
COc1cccc(NC(=O)CC(=O)N2N[C@H](c3ccccc3)C(=NNc3cccc(C(=O)[O-])c3)C2=O)c1	ZINC000102983399	562813880	/nfs/dbraw/zinc/81/38/80/562813880.db2.gz	AKGOVXFIVQEQNZ-QDRYUUJRSA-N	-1	0	501.499	3.489	1	10		KGCFRM
COc1cccc(NC(=O)CC(=O)N2N[C@H](c3ccccc3)C(=NNc3cccc(C(=O)[O-])c3)C2=O)c1	ZINC000102983401	562813867	/nfs/dbraw/zinc/81/38/67/562813867.db2.gz	AKGOVXFIVQEQNZ-VGADBFJSSA-N	-1	0	501.499	3.489	1	10		KGCFRM
O=C1[N-]C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Br)ccc3oc2=O)C(=O)N1	ZINC000103177837	562815110	/nfs/dbraw/zinc/81/51/10/562815110.db2.gz	RHDALHYFNZCIOA-UHFFFAOYSA-N	-1	0	505.284	3.158	1	10		KGCFRM
CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)[O-]	ZINC000103253669	562820556	/nfs/dbraw/zinc/82/05/56/562820556.db2.gz	AEFKZBYKQCXPEM-USYSOWRXSA-N	-1	0	513.547	3.093	1	10		KGCFRM
CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=O)CCc2ccc(O)c(O)c2)cc1OCC(=O)[O-]	ZINC000103253678	562820559	/nfs/dbraw/zinc/82/05/59/562820559.db2.gz	VBWQMOYRWYNASE-UHFFFAOYSA-N	-1	0	501.536	3.466	1	10		KGCFRM
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2cc[n+]([O-])cc2)cc1	ZINC000136819866	562831298	/nfs/dbraw/zinc/83/12/98/562831298.db2.gz	PVKHEMVPVVXABS-UHFFFAOYSA-N	-1	0	543.667	3.434	1	10		KGCFRM
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccc(Cl)[n+]([O-])c2)cc1	ZINC000147002840	562839049	/nfs/dbraw/zinc/83/90/49/562839049.db2.gz	LUXPDZYUMHGKGE-UHFFFAOYSA-N	-1	0	501.369	3.062	1	10		KGCFRM
COC(=O)c1ccccc1NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cccnc3n(CCC(C)C)c1=O)N2	ZINC000150539086	562844120	/nfs/dbraw/zinc/84/41/20/562844120.db2.gz	DXUSFLBXDLYALX-UHFFFAOYSA-N	-1	0	640.700	3.265	1	10		KGCFRM
COC(=O)c1ccc(NS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c([O-])c4cccnc4n(CCC(C)C)c2=O)N3)cc1	ZINC000150540076	562844147	/nfs/dbraw/zinc/84/41/47/562844147.db2.gz	IELNSSQFLLWOGI-UHFFFAOYSA-N	-1	0	640.700	3.265	1	10		KGCFRM
CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000169359451	562864065	/nfs/dbraw/zinc/86/40/65/562864065.db2.gz	AJYHNZSPYYRPSL-JROIKEAHSA-N	-1	0	739.718	3.179	1	10		KGCFRM
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000253645501	562882593	/nfs/dbraw/zinc/88/25/93/562882593.db2.gz	KMNUZFJOZRGLTL-CHVCFLFESA-N	-1	0	707.651	3.347	1	10		KGCFRM
COCCCc1c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)c2n(CCN2CCOCC2)c1C(=O)[O-]	ZINC000299852137	562890848	/nfs/dbraw/zinc/89/08/48/562890848.db2.gz	NXIRNRIXHFBWOT-UHFFFAOYSA-N	-1	0	737.924	3.467	1	10		KGCFRM
O=C1N=C(Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC1=Cc1coc2ccccc2c1=O	ZINC000299861397	562893293	/nfs/dbraw/zinc/89/32/93/562893293.db2.gz	LCQLARXJLORNLV-XDHOZWIPSA-N	-1	0	505.537	3.466	1	10		KGCFRM
O=C1[N-]C(=O)C(=Cc2ccc(N(CCOc3ccc([N+](=O)[O-])cc3)CCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1	ZINC000653757818	562911095	/nfs/dbraw/zinc/91/10/95/562911095.db2.gz	HACPZHVCCHDPTG-UHFFFAOYSA-N	-1	0	561.507	3.217	1	10		KGCFRM