smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1sccc1-c1cccc(C2(C(=O)[O-])CCCC2)c1	ZINC000569356613	327162307	/nfs/dbraw/zinc/16/23/07/327162307.db2.gz	HCMBKXSINKUTBI-UHFFFAOYSA-N	-1	0	297.379	4.183	20	30		CIEDRM
C=C[C@](C)(CC)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1	ZINC000189080576	329374947	/nfs/dbraw/zinc/37/49/47/329374947.db2.gz	DMDNHLVSVHABTM-CYBMUJFWSA-N	-1	0	288.174	4.240	20	30		CIEDRM
C=C[C@@](C)(CC)C(=O)Nc1cc(Cl)cc(Cl)c1[O-]	ZINC000443133154	330795534	/nfs/dbraw/zinc/79/55/34/330795534.db2.gz	UQYPATKLKCWWLH-ZDUSSCGKSA-N	-1	0	288.174	4.240	20	30		CIEDRM
C=Cc1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1	ZINC000551180749	334240130	/nfs/dbraw/zinc/24/01/30/334240130.db2.gz	VDAYDPNWVYNKIB-CQSZACIVSA-N	-1	0	296.395	4.400	20	30		CIEDRM
N#Cc1ccc(NCc2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000019951371	170939700	/nfs/dbraw/zinc/93/97/00/170939700.db2.gz	UVAUANUDANMMFC-UHFFFAOYSA-N	-1	0	293.153	4.183	20	30		CIEDRM
C[C@@H](/N=C/c1cc(Cl)cc(Cl)c1[O-])C(F)(F)F	ZINC000287043904	263100850	/nfs/dbraw/zinc/10/08/50/263100850.db2.gz	ICLCHCPMCXRGEO-QOJZMSBDSA-N	-1	0	286.080	4.069	20	30		CIEDRM
CO[C@@H]1CCC[C@H](C([O-])=Nc2nc3ccsc3s2)C1	ZINC000328838736	263877209	/nfs/dbraw/zinc/87/72/09/263877209.db2.gz	NYGABIXNHMYWOS-DTWKUNHWSA-N	-1	0	296.417	4.151	20	30		CIEDRM
Cc1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)s1	ZINC000080452270	330131232	/nfs/dbraw/zinc/13/12/32/330131232.db2.gz	SCMJFMNULONVCM-JTQLQIEISA-N	-1	0	290.413	4.127	20	30		CIEDRM
N#Cc1cnccc1/C=C\c1cc(Cl)c([O-])cc1Cl	ZINC000436579201	330680227	/nfs/dbraw/zinc/68/02/27/330680227.db2.gz	UBFKFUUSUILPKA-UPHRSURJSA-N	-1	0	291.137	4.136	20	30		CIEDRM
C=CCC(C)(C)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1	ZINC000494996510	332498836	/nfs/dbraw/zinc/49/88/36/332498836.db2.gz	HPTIVBHVBATCBD-UHFFFAOYSA-N	-1	0	288.174	4.240	20	30		CIEDRM
CC(C)[C@H](C#N)c1ccc(-c2cccc(C(=O)[O-])c2)cc1	ZINC000568635396	334833844	/nfs/dbraw/zinc/83/38/44/334833844.db2.gz	ZJAWIAPLRITTAL-KRWDZBQOSA-N	-1	0	279.339	4.315	20	30		CIEDRM
CC(C)[C@@H](C#N)c1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000563206243	327964014	/nfs/dbraw/zinc/96/40/14/327964014.db2.gz	GWRANCFTKQSLSL-QGZVFWFLSA-N	-1	0	279.339	4.315	20	30		CIEDRM
Cc1cc(CC(C)(C)C(=O)[O-])ccc1-c1csc(C#N)c1	ZINC000574703058	327367449	/nfs/dbraw/zinc/36/74/49/327367449.db2.gz	ACYRTUDHPWTLTH-UHFFFAOYSA-N	-1	0	299.395	4.249	20	30		CIEDRM
Cc1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1	ZINC000177762834	329186752	/nfs/dbraw/zinc/18/67/52/329186752.db2.gz	QIVSFFYCKWRFRF-CYBMUJFWSA-N	-1	0	284.384	4.065	20	30		CIEDRM
C=C[C@](C)(CC)C(=O)Nc1cc(Cl)cc(Cl)c1[O-]	ZINC000443133153	330795581	/nfs/dbraw/zinc/79/55/81/330795581.db2.gz	UQYPATKLKCWWLH-CYBMUJFWSA-N	-1	0	288.174	4.240	20	30		CIEDRM
Cc1cc(C)cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)c1	ZINC000080450924	334171637	/nfs/dbraw/zinc/17/16/37/334171637.db2.gz	VSLMNRDPMSJDEH-AWEZNQCLSA-N	-1	0	298.411	4.373	20	30		CIEDRM
Cc1cc(C)cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)c1	ZINC000080450920	334171688	/nfs/dbraw/zinc/17/16/88/334171688.db2.gz	VSLMNRDPMSJDEH-CQSZACIVSA-N	-1	0	298.411	4.373	20	30		CIEDRM
Cc1ccc(-c2ccc(CCCC(=O)[O-])s2)c(C#N)c1	ZINC000565238586	334547260	/nfs/dbraw/zinc/54/72/60/334547260.db2.gz	PKOVCIUMRHNRFR-UHFFFAOYSA-N	-1	0	285.368	4.003	20	30		CIEDRM
Cc1cc(CC(C)(C)C(=O)[O-])ccc1-c1ccsc1C#N	ZINC000576530220	335216118	/nfs/dbraw/zinc/21/61/18/335216118.db2.gz	QZDKAEIHWLILAM-UHFFFAOYSA-N	-1	0	299.395	4.249	20	30		CIEDRM
Cc1cscc1C([O-])=C(C#N)c1nc2ccccc2s1	ZINC000429347690	330544215	/nfs/dbraw/zinc/54/42/15/330544215.db2.gz	UJRCHJWZDJAUNO-SNVBAGLBSA-N	-1	0	298.392	4.156	20	30		CIEDRM
CC[C@H](C#N)c1ccc(-c2cccc(C(=O)[O-])c2)cc1	ZINC000578135236	335519382	/nfs/dbraw/zinc/51/93/82/335519382.db2.gz	WRTZSQJTRYXHTO-GFCCVEGCSA-N	-1	0	265.312	4.069	20	30		CIEDRM
N#Cc1cc2ccccc2c(-c2cccc(C(=O)[O-])c2)c1	ZINC000582966045	329294997	/nfs/dbraw/zinc/29/49/97/329294997.db2.gz	CQWPESMYJYUYPP-UHFFFAOYSA-N	-1	0	273.291	4.077	20	30		CIEDRM
Cc1ccsc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000080449250	330131050	/nfs/dbraw/zinc/13/10/50/330131050.db2.gz	PGHPHYIDYJHNOU-SNVBAGLBSA-N	-1	0	290.413	4.127	20	30		CIEDRM
CC(C)c1ccoc1C([O-])=C(C#N)c1nc2ccccc2o1	ZINC000342465781	263436961	/nfs/dbraw/zinc/43/69/61/263436961.db2.gz	XIEPRLUUMGPERK-GFCCVEGCSA-N	-1	0	294.310	4.034	20	30		CIEDRM
CC[C@H](C#N)c1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000570805631	327620442	/nfs/dbraw/zinc/62/04/42/327620442.db2.gz	WCNCBUZQPVYVTI-GFCCVEGCSA-N	-1	0	265.312	4.069	20	30		CIEDRM
Cc1ccccc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000177742347	329186616	/nfs/dbraw/zinc/18/66/16/329186616.db2.gz	JRVPZIDSFAUSQP-CYBMUJFWSA-N	-1	0	284.384	4.065	20	30		CIEDRM
Cc1csc(C([O-])=C(C#N)c2nc(C(C)C)cs2)c1	ZINC000453698830	331137656	/nfs/dbraw/zinc/13/76/56/331137656.db2.gz	ROEKEIIFOUSZIW-SNVBAGLBSA-N	-1	0	290.413	4.127	20	30		CIEDRM
Cc1sccc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000453692457	331137686	/nfs/dbraw/zinc/13/76/86/331137686.db2.gz	LHSBNPHATAULDM-LLVKDONJSA-N	-1	0	290.413	4.127	20	30		CIEDRM
CC(C)[C@H](C#N)c1ccc(-c2ccc(C(=O)[O-])cc2)cc1	ZINC000565034977	334535442	/nfs/dbraw/zinc/53/54/42/334535442.db2.gz	KJZJYOQNRJYTNF-KRWDZBQOSA-N	-1	0	279.339	4.315	20	30		CIEDRM
N#Cc1sccc1-c1ccc(C2(C(=O)[O-])CCCC2)cc1	ZINC000573982352	334982962	/nfs/dbraw/zinc/98/29/62/334982962.db2.gz	ODLMXOUKVNQXFJ-UHFFFAOYSA-N	-1	0	297.379	4.183	20	30		CIEDRM
N#Cc1cc2ccccc2c(-c2ccccc2C(=O)[O-])c1	ZINC000563205680	327964476	/nfs/dbraw/zinc/96/44/76/327964476.db2.gz	NNMXESUJCVBUGY-UHFFFAOYSA-N	-1	0	273.291	4.077	20	30		CIEDRM
Cc1sccc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000453692460	331137629	/nfs/dbraw/zinc/13/76/29/331137629.db2.gz	LHSBNPHATAULDM-NSHDSACASA-N	-1	0	290.413	4.127	20	30		CIEDRM
C=CCCc1ccccc1NC(=O)c1ccc(O)c(CC)c1	ZINC000488565021	332017745	/nfs/dbraw/zinc/01/77/45/332017745.db2.gz	RSDFWXLLPYSCAB-UHFFFAOYSA-N	-1	0	295.382	4.326	20	30		CIEDRM
CC[C@H](C#N)c1ccc(-c2ccc(C(=O)[O-])cc2)cc1	ZINC000575871612	335126594	/nfs/dbraw/zinc/12/65/94/335126594.db2.gz	JLNMOJUIVQAQLY-GFCCVEGCSA-N	-1	0	265.312	4.069	20	30		CIEDRM
CO[C@@H]1CCC[C@@H](C([O-])=Nc2nc3ccsc3s2)C1	ZINC000328838738	263877356	/nfs/dbraw/zinc/87/73/56/263877356.db2.gz	NYGABIXNHMYWOS-RKDXNWHRSA-N	-1	0	296.417	4.151	20	30		CIEDRM
N#Cc1sccc1-c1ccc(CCCCC(=O)[O-])cc1	ZINC000518797508	327935151	/nfs/dbraw/zinc/93/51/51/327935151.db2.gz	WNSZIRPHXAFCIK-UHFFFAOYSA-N	-1	0	285.368	4.084	20	30		CIEDRM
CC(C)c1csc(C(C#N)=C([O-])c2ccc(Cl)o2)n1	ZINC000080449405	330131074	/nfs/dbraw/zinc/13/10/74/330131074.db2.gz	XFQTTWFFDHHERR-QMMMGPOBSA-N	-1	0	294.763	4.003	20	30		CIEDRM
C=CCCCCCn1[n-]c(C(C)(C)C)c(CCC#N)c1=O	ZINC000195393078	331171122	/nfs/dbraw/zinc/17/11/22/331171122.db2.gz	GRKUBURXLBMOTC-UHFFFAOYSA-N	-1	0	289.423	4.089	20	30		CIEDRM
C=C(C)C[C@H](C)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1	ZINC000184987372	333134049	/nfs/dbraw/zinc/13/40/49/333134049.db2.gz	QBJXQZCUFDVXAF-QMMMGPOBSA-N	-1	0	288.174	4.240	20	30		CIEDRM
Cc1cccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)c1	ZINC000080454976	330131252	/nfs/dbraw/zinc/13/12/52/330131252.db2.gz	VQRYJNYWRWMEHJ-CYBMUJFWSA-N	-1	0	284.384	4.065	20	30		CIEDRM
C=C(C)C(C)(C)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1	ZINC000424742579	330456481	/nfs/dbraw/zinc/45/64/81/330456481.db2.gz	GQPPJYGGMJHLOD-UHFFFAOYSA-N	-1	0	288.174	4.240	20	30		CIEDRM
CC(C)C[C@H](C)Cn1[n-]c(C(C)(C)C)c(CCC#N)c1=O	ZINC000499970924	332596767	/nfs/dbraw/zinc/59/67/67/332596767.db2.gz	GJUODPDPRBGWCL-ZDUSSCGKSA-N	-1	0	291.439	4.025	20	30		CIEDRM
C=C(C)C[C@@H](C)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1	ZINC000184987391	333134030	/nfs/dbraw/zinc/13/40/30/333134030.db2.gz	QBJXQZCUFDVXAF-MRVPVSSYSA-N	-1	0	288.174	4.240	20	30		CIEDRM
Cc1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1	ZINC000177762847	329186796	/nfs/dbraw/zinc/18/67/96/329186796.db2.gz	QIVSFFYCKWRFRF-ZDUSSCGKSA-N	-1	0	284.384	4.065	20	30		CIEDRM
Cc1ccsc1C([O-])=C(C#N)c1nc2ccccc2s1	ZINC000046441365	329608693	/nfs/dbraw/zinc/60/86/93/329608693.db2.gz	HZKNYKUSDUUTFF-JTQLQIEISA-N	-1	0	298.392	4.156	20	30		CIEDRM
C=Cc1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1	ZINC000551180748	334240161	/nfs/dbraw/zinc/24/01/61/334240161.db2.gz	VDAYDPNWVYNKIB-AWEZNQCLSA-N	-1	0	296.395	4.400	20	30		CIEDRM
C=C[C@@](C)(CC)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1	ZINC000189080597	329374836	/nfs/dbraw/zinc/37/48/36/329374836.db2.gz	DMDNHLVSVHABTM-ZDUSSCGKSA-N	-1	0	288.174	4.240	20	30		CIEDRM
Cc1csc(C([O-])=C(C#N)c2nc(C(C)C)cs2)c1	ZINC000453698829	331137715	/nfs/dbraw/zinc/13/77/15/331137715.db2.gz	ROEKEIIFOUSZIW-JTQLQIEISA-N	-1	0	290.413	4.127	20	30		CIEDRM
CCc1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1	ZINC000080453464	334171720	/nfs/dbraw/zinc/17/17/20/334171720.db2.gz	ULDNVATZYFEMHK-AWEZNQCLSA-N	-1	0	298.411	4.319	20	30		CIEDRM
Cc1ccccc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000177742358	329186403	/nfs/dbraw/zinc/18/64/03/329186403.db2.gz	JRVPZIDSFAUSQP-ZDUSSCGKSA-N	-1	0	284.384	4.065	20	30		CIEDRM
C=C(C)C[C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1[O-]	ZINC000468328422	331432380	/nfs/dbraw/zinc/43/23/80/331432380.db2.gz	JKYPEZKHWXUKMR-QMMMGPOBSA-N	-1	0	288.174	4.240	20	30		CIEDRM
N#Cc1cc(-c2ccc(C3(C(=O)[O-])CCCC3)cc2)cs1	ZINC000519608031	265494871	/nfs/dbraw/zinc/49/48/71/265494871.db2.gz	HFPZLHMKWDJZAG-UHFFFAOYSA-N	-1	0	297.379	4.183	20	30		CIEDRM
CC(C)c1csc(C(C#N)=C([O-])c2ccc(Cl)o2)n1	ZINC000080449407	330131004	/nfs/dbraw/zinc/13/10/04/330131004.db2.gz	XFQTTWFFDHHERR-MRVPVSSYSA-N	-1	0	294.763	4.003	20	30		CIEDRM
Cc1ccsc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000080449252	330131056	/nfs/dbraw/zinc/13/10/56/330131056.db2.gz	PGHPHYIDYJHNOU-JTQLQIEISA-N	-1	0	290.413	4.127	20	30		CIEDRM
Cc1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)s1	ZINC000080452266	330131311	/nfs/dbraw/zinc/13/13/11/330131311.db2.gz	SCMJFMNULONVCM-SNVBAGLBSA-N	-1	0	290.413	4.127	20	30		CIEDRM
CCc1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1	ZINC000080453460	334171745	/nfs/dbraw/zinc/17/17/45/334171745.db2.gz	ULDNVATZYFEMHK-CQSZACIVSA-N	-1	0	298.411	4.319	20	30		CIEDRM
CCCCCCCCC(=O)Nc1ccccc1CC(=O)[O-]	ZINC000107454479	261379151	/nfs/dbraw/zinc/37/91/51/261379151.db2.gz	CDMWOVCNRQSNQK-UHFFFAOYSA-N	-1	0	291.391	4.003	20	30		CIEDRM
C[C@H](/N=C/c1cc(Cl)cc(Cl)c1[O-])C(F)(F)F	ZINC000287043905	263100926	/nfs/dbraw/zinc/10/09/26/263100926.db2.gz	ICLCHCPMCXRGEO-VBGFVGDWSA-N	-1	0	286.080	4.069	20	30		CIEDRM
N#Cc1cccc(-c2csc(-c3ccccc3O)n2)c1	ZINC000070092545	328387684	/nfs/dbraw/zinc/38/76/84/328387684.db2.gz	BRLGXQBPYFXOTA-UHFFFAOYSA-N	-1	0	278.336	4.054	20	30		CIEDRM
Cc1cccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)c1	ZINC000080454981	330131218	/nfs/dbraw/zinc/13/12/18/330131218.db2.gz	VQRYJNYWRWMEHJ-ZDUSSCGKSA-N	-1	0	284.384	4.065	20	30		CIEDRM
CC[C@@H](C#N)c1ccc(-c2ccc(C(=O)[O-])cc2)cc1	ZINC000575871613	335126750	/nfs/dbraw/zinc/12/67/50/335126750.db2.gz	JLNMOJUIVQAQLY-LBPRGKRZSA-N	-1	0	265.312	4.069	20	30		CIEDRM