smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)[O-])cc1-c1ccc(C=NNc2ccc(C(F)(F)F)cn2)o1	ZINC000409107569	231162207	/nfs/dbraw/zinc/16/22/07/231162207.db2.gz	WVGQCELNVSUSGZ-YSURURNPSA-N	-1	1	389.333	4.813	40	30		GJEBMM
O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(F)cc2)C1=C([O-])c1cccs1	ZINC000001427480	570262760	/nfs/dbraw/zinc/26/27/60/570262760.db2.gz	PWCDXDRAQGIELN-GOSISDBHSA-N	-1	1	379.412	4.670	40	30		GJEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccc(F)cc1	ZINC000001427480	570262762	/nfs/dbraw/zinc/26/27/62/570262762.db2.gz	PWCDXDRAQGIELN-GOSISDBHSA-N	-1	1	379.412	4.670	40	30		GJEBMM
CCOc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)ccc1OCC#N	ZINC000408993210	570690612	/nfs/dbraw/zinc/69/06/12/570690612.db2.gz	VTFQFCHMIMLIMN-UHFFFAOYSA-N	-1	1	395.484	4.634	40	30		GJEBMM
Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc([O-])c(Cl)c2)S1	ZINC000408791274	231114390	/nfs/dbraw/zinc/11/43/90/231114390.db2.gz	YBAPZFUBQUMNGB-CHHVJCJISA-N	-1	1	379.268	4.899	40	30		GJEBMM
[O-]c1cc(Cl)ccc1/C=N/N=C1/c2ccccc2-c2nc3ccccc3nc21	ZINC000059488016	570658271	/nfs/dbraw/zinc/65/82/71/570658271.db2.gz	NZACIVVSJAAIAM-KXKXIFFMSA-N	-1	1	384.826	4.841	40	30		GJEBMM
O=C([O-])c1cccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)c1	ZINC000409107055	570700066	/nfs/dbraw/zinc/70/00/66/570700066.db2.gz	PXSPGEXLYIFAKI-RMORIDSASA-N	-1	1	375.306	4.505	40	30		GJEBMM
O=C([O-])c1ccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)cc1	ZINC000409108131	231162417	/nfs/dbraw/zinc/16/24/17/231162417.db2.gz	VGCZMVPTKMBGDJ-AUEPDCJTSA-N	-1	1	375.306	4.505	40	30		GJEBMM
Cc1cc(C(=O)[O-])ccc1-c1ccc(C=NNc2ccc(C(F)(F)F)cn2)o1	ZINC000408961522	231135853	/nfs/dbraw/zinc/13/58/53/231135853.db2.gz	MVOQZVMWAMJIOD-VROXFSQNSA-N	-1	1	389.333	4.813	40	30		GJEBMM
CC(=NNc1nnc(SCc2ccc(Cl)c(Cl)c2)[n-]1)c1ccncc1	ZINC000020159945	570245117	/nfs/dbraw/zinc/24/51/17/570245117.db2.gz	LPAWKYZNAMNQJF-UFFVCSGVSA-N	-1	1	393.303	4.635	40	30		GJEBMM
N#C[C@@H](C(=N/[O-])/C(=N/O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000102961643	570293482	/nfs/dbraw/zinc/29/34/82/570293482.db2.gz	SAYXXJMIMHHQDN-JSCKBJCWSA-N	-1	1	387.226	4.568	40	30		GJEBMM
S=c1[n-]ncn1N=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1	ZINC000096594102	526388838	/nfs/dbraw/zinc/38/88/38/526388838.db2.gz	PANIHVVAWWVDIQ-DNTJNYDQSA-N	-1	1	379.272	4.709	40	30		GJEBMM
CCCCCCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000001538759	570715766	/nfs/dbraw/zinc/71/57/66/570715766.db2.gz	UELVIWQAIAUIQR-GHRIWEEISA-N	-1	1	379.547	4.923	40	30		GJEBMM
Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc([O-])c(Cl)c2)S1	ZINC000408768069	231112844	/nfs/dbraw/zinc/11/28/44/231112844.db2.gz	BNMHARJYJFAZGF-NVNXTCNLSA-N	-1	1	379.268	4.899	40	30		GJEBMM
C=CCSc1nnc2c(n1)O[C@@H](c1cccc([O-])c1Cl)Nc1ccccc1-2	ZINC000006510920	209141593	/nfs/dbraw/zinc/14/15/93/209141593.db2.gz	GHBKOQKIOPBJNL-KRWDZBQOSA-N	-1	1	398.875	4.679	40	30		GJEBMM
C[C@@H]1CCc2c(C#N)c(/N=C/c3cc(Br)ccc3[O-])sc2C1	ZINC000000799895	570482352	/nfs/dbraw/zinc/48/23/52/570482352.db2.gz	DVUARISVEFRCNJ-KTMXNEEYSA-N	-1	1	375.291	4.963	40	30		GJEBMM
Cc1ccc(COc2c(Br)cc(Br)cc2/C=N/[O-])cc1	ZINC000409052731	570695540	/nfs/dbraw/zinc/69/55/40/570695540.db2.gz	AEEVOOYSWJNGPZ-QGMBQPNBSA-N	-1	1	399.082	4.907	40	30		GJEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1	ZINC000044949695	570930289	/nfs/dbraw/zinc/93/02/89/570930289.db2.gz	HIQOOMHKTFJTAR-UHFFFAOYSA-N	-1	1	381.453	4.845	40	30		GJEBMM
Cc1cc(Cl)c([O-])c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1	ZINC000006275711	204173528	/nfs/dbraw/zinc/17/35/28/204173528.db2.gz	AXWFXQSAFFALLP-BHGWPJFGSA-N	-1	1	398.812	4.960	40	30		GJEBMM
CCCC(=O)Nc1cccc(/N=C/c2cc(C)cc(Br)c2[O-])c1	ZINC000006755940	519878937	/nfs/dbraw/zinc/87/89/37/519878937.db2.gz	ZCLMHUWJOHQEDS-RGVLZGJSSA-N	-1	1	375.266	4.952	40	30		GJEBMM
CCCN1C2=C(C(=O)CCC2)C(c2ccc([O-])c(Cl)c2)C2=C1CCCC2=O	ZINC000000780236	570479919	/nfs/dbraw/zinc/47/99/19/570479919.db2.gz	YXLOVZOHPSUMCS-UHFFFAOYSA-N	-1	1	385.891	4.869	40	30		GJEBMM
[O-]/N=C/c1cc(Br)ccc1OCc1ccc(Br)cc1	ZINC000103869870	231014618	/nfs/dbraw/zinc/01/46/18/231014618.db2.gz	UYWLCKDUOXZQFR-CAOOACKPSA-N	-1	1	385.055	4.599	40	30		GJEBMM
Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C#N)CCCC4)o2)n1	ZINC000409107924	231162830	/nfs/dbraw/zinc/16/28/30/231162830.db2.gz	YEKQKAHJVYDLOB-UFFVCSGVSA-N	-1	1	396.497	4.797	40	30		GJEBMM
COc1ccc(/N=C/c2cc(C)cc(Br)c2[O-])cc1Br	ZINC000006825421	570495877	/nfs/dbraw/zinc/49/58/77/570495877.db2.gz	HLRAOMYJYJGFKE-QGMBQPNBSA-N	-1	1	399.082	4.985	40	30		GJEBMM
[O-]c1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br	ZINC000409103028	570699317	/nfs/dbraw/zinc/69/93/17/570699317.db2.gz	CQGFPYVCFKCBCB-DENHBWNVSA-N	-1	1	394.578	4.668	40	30		GJEBMM
COc1cc(/C=N/[O-])c(Br)cc1OCc1cccc2ccccc21	ZINC000409088635	533483329	/nfs/dbraw/zinc/48/33/29/533483329.db2.gz	GQFSMPNKPUDHGT-SRZZPIQSSA-N	-1	1	386.245	4.998	40	30		GJEBMM
[O-]c1c(Br)cc(Br)cc1C=Nc1ccc2nc[nH]c2c1	ZINC000005942189	526322805	/nfs/dbraw/zinc/32/28/05/526322805.db2.gz	YIMZPTKKGTWFCJ-UBKPWBPPSA-N	-1	1	395.054	4.544	40	30		GJEBMM
N#C[C@@H](C(=N\[O-])/C(=N/O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000104285920	570300875	/nfs/dbraw/zinc/30/08/75/570300875.db2.gz	SAYXXJMIMHHQDN-MJRVMXSOSA-N	-1	1	387.226	4.568	40	30		GJEBMM
Cc1cc(Br)c([O-])c(/C=N/c2cccc(NC(=O)C(C)C)c2)c1	ZINC000005959415	570462939	/nfs/dbraw/zinc/46/29/39/570462939.db2.gz	UEKMITWTGIZZSG-KEBDBYFISA-N	-1	1	375.266	4.808	40	30		GJEBMM
CCc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000085409842	524052604	/nfs/dbraw/zinc/05/26/04/524052604.db2.gz	ACPNRXNRTBVUKP-INIZCTEOSA-N	-1	1	396.493	4.550	40	30		GJEBMM
CCc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000085409842	524052606	/nfs/dbraw/zinc/05/26/06/524052606.db2.gz	ACPNRXNRTBVUKP-INIZCTEOSA-N	-1	1	396.493	4.550	40	30		GJEBMM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccccc1Cl)c1ccccc1	ZINC000005448625	570663188	/nfs/dbraw/zinc/66/31/88/570663188.db2.gz	DNNBHIKGRGWOFD-IBGZPJMESA-N	-1	1	390.826	4.518	40	30		GJEBMM
Cc1c(C(=O)[O-])cccc1-c1ccc(C=NNc2ccc(C(F)(F)F)cn2)o1	ZINC000409089668	231157854	/nfs/dbraw/zinc/15/78/54/231157854.db2.gz	OPMLNAXOBRTYIP-YSURURNPSA-N	-1	1	389.333	4.813	40	30		GJEBMM
O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc([O-])c(Cl)c1	ZINC000409298355	231189044	/nfs/dbraw/zinc/18/90/44/231189044.db2.gz	MVVSLSBLJRVZIX-UHFFFAOYSA-N	-1	1	381.863	4.685	40	30		GJEBMM
O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1cccs1	ZINC000001427479	212243184	/nfs/dbraw/zinc/24/31/84/212243184.db2.gz	PWCDXDRAQGIELN-SFHVURJKSA-N	-1	1	379.412	4.670	40	30		GJEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1	ZINC000001427479	212243186	/nfs/dbraw/zinc/24/31/86/212243186.db2.gz	PWCDXDRAQGIELN-SFHVURJKSA-N	-1	1	379.412	4.670	40	30		GJEBMM
C=CCSc1nnc2c(n1)O[C@H](c1cccc([O-])c1Cl)Nc1ccccc1-2	ZINC000006510922	206230483	/nfs/dbraw/zinc/23/04/83/206230483.db2.gz	GHBKOQKIOPBJNL-QGZVFWFLSA-N	-1	1	398.875	4.679	40	30		GJEBMM
CCc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000085409840	524034370	/nfs/dbraw/zinc/03/43/70/524034370.db2.gz	ACPNRXNRTBVUKP-MRXNPFEDSA-N	-1	1	396.493	4.550	40	30		GJEBMM
CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000085409840	524034372	/nfs/dbraw/zinc/03/43/72/524034372.db2.gz	ACPNRXNRTBVUKP-MRXNPFEDSA-N	-1	1	396.493	4.550	40	30		GJEBMM
Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cccc([O-])c2Cl)S1	ZINC000015016135	525750532	/nfs/dbraw/zinc/75/05/32/525750532.db2.gz	FBCGXFKEJTXZKP-ZSOIEALJSA-N	-1	1	379.268	4.899	40	30		GJEBMM
C[C@H]1CCc2c(C#N)c(/N=C/c3cc(Br)ccc3[O-])sc2C1	ZINC000000799893	570482393	/nfs/dbraw/zinc/48/23/93/570482393.db2.gz	DVUARISVEFRCNJ-YPZZKDGISA-N	-1	1	375.291	4.963	40	30		GJEBMM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccccc1Cl)c1ccccc1	ZINC000005448665	570663388	/nfs/dbraw/zinc/66/33/88/570663388.db2.gz	DNNBHIKGRGWOFD-LJQANCHMSA-N	-1	1	390.826	4.518	40	30		GJEBMM
[O-]c1cc(Cl)ccc1/N=C\c1cc(Br)c(Br)o1	ZINC000408955374	231135216	/nfs/dbraw/zinc/13/52/16/231135216.db2.gz	XAORXQMLLQZRKF-WCSRMQSCSA-N	-1	1	379.435	4.914	40	30		GJEBMM
COc1cc(/C=N/[O-])cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000409076555	533482399	/nfs/dbraw/zinc/48/23/99/533482399.db2.gz	AMBZIZNSOPDGPS-IFRROFPPSA-N	-1	1	390.701	4.876	40	30		GJEBMM
N#C[C@@H](C(=N\[O-])/C(=N\O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000006512610	570482391	/nfs/dbraw/zinc/48/23/91/570482391.db2.gz	SAYXXJMIMHHQDN-HTEAYFOZSA-N	-1	1	387.226	4.568	40	30		GJEBMM
O=C(c1ccco1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1Cl	ZINC000001440012	206381389	/nfs/dbraw/zinc/38/13/89/206381389.db2.gz	SDKQWBBEBXXKRY-GOSISDBHSA-N	-1	1	379.799	4.716	40	30		GJEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccccc1Cl	ZINC000001440012	206381392	/nfs/dbraw/zinc/38/13/92/206381392.db2.gz	SDKQWBBEBXXKRY-GOSISDBHSA-N	-1	1	379.799	4.716	40	30		GJEBMM
N#C[C@@H](C(=N/[O-])/C(=N\O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000008653134	570536398	/nfs/dbraw/zinc/53/63/98/570536398.db2.gz	SAYXXJMIMHHQDN-BMDLJMCGSA-N	-1	1	387.226	4.568	40	30		GJEBMM
CN1C(=O)/C(=C/c2cccc([O-])c2Cl)S/C1=N\c1ccc(Cl)cc1	ZINC000008642759	221048775	/nfs/dbraw/zinc/04/87/75/221048775.db2.gz	KXIYJCZIHYWVFU-HUAJHWKSSA-N	-1	1	379.268	4.933	40	30		GJEBMM
COc1cc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc([N+](=O)[O-])c1[O-]	ZINC000059843795	522001255	/nfs/dbraw/zinc/00/12/55/522001255.db2.gz	CXPSMLJOENIAJS-WSDLNYQXSA-N	-1	1	388.383	4.603	40	30		GJEBMM
CCN1C(=O)/C(=C\c2ccc([O-])c(Cl)c2)S/C1=N/c1ccc(F)cc1	ZINC000409240267	528944813	/nfs/dbraw/zinc/94/48/13/528944813.db2.gz	GDLRGJCUDHKZIP-XSGZQOPMSA-N	-1	1	376.840	4.809	40	30		GJEBMM
Cc1sc2nc(-c3ccc(OCc4ccccc4C#N)cc3)[n-]c(=O)c2c1C	ZINC000016265912	570321562	/nfs/dbraw/zinc/32/15/62/570321562.db2.gz	DAHVBNQAEPYAED-UHFFFAOYSA-N	-1	1	387.464	4.719	40	30		GJEBMM
CCCC(=O)Nc1ccc(/N=C/c2cc(C)cc(Br)c2[O-])cc1	ZINC000006655482	570486325	/nfs/dbraw/zinc/48/63/25/570486325.db2.gz	PNQHFPXJPFVKKD-RGVLZGJSSA-N	-1	1	375.266	4.952	40	30		GJEBMM
O=C(c1ccco1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1Cl	ZINC000001440011	206382144	/nfs/dbraw/zinc/38/21/44/206382144.db2.gz	SDKQWBBEBXXKRY-SFHVURJKSA-N	-1	1	379.799	4.716	40	30		GJEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccccc1Cl	ZINC000001440011	206382149	/nfs/dbraw/zinc/38/21/49/206382149.db2.gz	SDKQWBBEBXXKRY-SFHVURJKSA-N	-1	1	379.799	4.716	40	30		GJEBMM
COc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(Cl)c1[O-]	ZINC000408563902	231063237	/nfs/dbraw/zinc/06/32/37/231063237.db2.gz	SAOKAUYVGRCJJJ-WEVVVXLNSA-N	-1	1	390.766	4.513	40	30		GJEBMM
CCN(CC)c1ccc(/N=C/c2ccc([O-])c(I)c2)cc1	ZINC000408905227	528293323	/nfs/dbraw/zinc/29/33/23/528293323.db2.gz	VLCSKANYPGMRDZ-XDHOZWIPSA-N	-1	1	394.256	4.594	40	30		GJEBMM
[O-]c1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1I	ZINC000408963024	231136354	/nfs/dbraw/zinc/13/63/54/231136354.db2.gz	LNIHJYNDVUNYCH-REZTVBANSA-N	-1	1	375.568	4.540	40	30		GJEBMM
C=CCc1cc(/C=N/[O-])cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000409080187	527229039	/nfs/dbraw/zinc/22/90/39/527229039.db2.gz	MMEQPTBFDDIRQZ-LSHDLFTRSA-N	-1	1	396.321	4.951	40	30		GJEBMM