smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C2CC2)c(C([O-])=C(C#N)c2nc3ccccc3o2)c1	ZINC000563019290	333063443	/nfs/dbraw/zinc/06/34/43/333063443.db2.gz	RDOOXLZKTXNGKJ-MRXNPFEDSA-N	-1	0	316.360	4.504	20	30		DJEDRM
Cc1cc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)sc1C	ZINC000430641261	338110285	/nfs/dbraw/zinc/11/02/85/338110285.db2.gz	INLNDBVAXRAEPD-LLVKDONJSA-N	-1	0	318.467	4.609	20	30		DJEDRM
CCc1sc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1C	ZINC000080453547	341273581	/nfs/dbraw/zinc/27/35/81/341273581.db2.gz	ZQKYWZODCONTSG-NSHDSACASA-N	-1	0	318.467	4.689	20	30		DJEDRM
Cc1cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)ccc1Cl	ZINC000152473141	336389466	/nfs/dbraw/zinc/38/94/66/336389466.db2.gz	SXTCZTSKJJDLRT-GFCCVEGCSA-N	-1	0	318.829	4.718	20	30		DJEDRM
CC(C)c1csc(C(C#N)=C([O-])c2cc3ccccc3o2)n1	ZINC000177756666	337157309	/nfs/dbraw/zinc/15/73/09/337157309.db2.gz	LTBSFMNCABONJN-GFCCVEGCSA-N	-1	0	310.378	4.503	20	30		DJEDRM
Cc1scc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1C	ZINC000430600518	338109574	/nfs/dbraw/zinc/10/95/74/338109574.db2.gz	YFXZUYKRQLNBLI-NSHDSACASA-N	-1	0	318.467	4.609	20	30		DJEDRM
CC(C)(C)c1cnc(C(C#N)=C([O-])c2csc(Cl)c2)s1	ZINC000430602851	338109732	/nfs/dbraw/zinc/10/97/32/338109732.db2.gz	MDKIDQLOWXPSTR-SECBINFHSA-N	-1	0	324.858	4.646	20	30		DJEDRM
N#CC(=C([O-])c1ccc2sccc2c1)c1nc2ccccc2o1	ZINC000472389904	339371487	/nfs/dbraw/zinc/37/14/87/339371487.db2.gz	TXHHGDFLRIKCSC-CYBMUJFWSA-N	-1	0	318.357	4.533	20	30		DJEDRM
N#CC(=C([O-])c1csc2ccccc12)c1nc2ccccc2o1	ZINC000073977168	341124313	/nfs/dbraw/zinc/12/43/13/341124313.db2.gz	PLAXEEIOCLOLKL-GFCCVEGCSA-N	-1	0	318.357	4.533	20	30		DJEDRM
N#CC(=C([O-])c1cccc(C2CCC2)c1)c1nc2ccccc2o1	ZINC000547387042	341210470	/nfs/dbraw/zinc/21/04/70/341210470.db2.gz	SWSIWIRJLYYSGN-INIZCTEOSA-N	-1	0	316.360	4.585	20	30		DJEDRM
CC(C)C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])c1ccccc1	ZINC000029010548	605064349	/nfs/dbraw/zinc/06/43/49/605064349.db2.gz	SEBZUFJUDMHJIU-OAHLLOKOSA-N	-1	0	305.418	4.621	20	30		DJEDRM
Cc1cccc2c(C([O-])=C(C#N)c3nc(C(C)C)cs3)coc21	ZINC000425309598	334733662	/nfs/dbraw/zinc/73/36/62/334733662.db2.gz	WUHJUPIWJMICHT-ZDUSSCGKSA-N	-1	0	324.405	4.811	20	30		DJEDRM
Cc1oc(C(C)C)cc1C([O-])=C(C#N)c1nc2ccccc2s1	ZINC000353417679	336416483	/nfs/dbraw/zinc/41/64/83/336416483.db2.gz	WPSNDYPZKLPSQO-ZDUSSCGKSA-N	-1	0	324.405	4.811	20	30		DJEDRM
CSc1ccsc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000177769052	337157258	/nfs/dbraw/zinc/15/72/58/337157258.db2.gz	UEDRKVWQGRNJME-SECBINFHSA-N	-1	0	322.480	4.540	20	30		DJEDRM
CC(C)c1csc(C(C#N)=C([O-])c2cc3ccccc3o2)n1	ZINC000177756650	337157280	/nfs/dbraw/zinc/15/72/80/337157280.db2.gz	LTBSFMNCABONJN-LBPRGKRZSA-N	-1	0	310.378	4.503	20	30		DJEDRM
CCc1sc(C([O-])=C(C#N)c2nccc3ccccc32)cc1C	ZINC000483209030	339656240	/nfs/dbraw/zinc/65/62/40/339656240.db2.gz	YAXSKLIFDCHHMG-OAHLLOKOSA-N	-1	0	320.417	4.657	20	30		DJEDRM
CCc1cc(C([O-])=C(C#N)c2nccc3ccccc32)sc1C	ZINC000483241803	339657446	/nfs/dbraw/zinc/65/74/46/339657446.db2.gz	TUAOAMWYASGAEK-INIZCTEOSA-N	-1	0	320.417	4.657	20	30		DJEDRM
Cc1csc(C(C#N)=C([O-])c2sccc2-c2ccccc2)n1	ZINC000041521647	183196410	/nfs/dbraw/zinc/19/64/10/183196410.db2.gz	KITMPZBGMYQVEZ-CQSZACIVSA-N	-1	0	324.430	4.670	20	30		DJEDRM
N#CC(=C([O-])c1ccc(Cl)s1)c1nc2ccccc2s1	ZINC000048520565	334287214	/nfs/dbraw/zinc/28/72/14/334287214.db2.gz	JCNHBJLVYIYQFX-MRVPVSSYSA-N	-1	0	318.810	4.501	20	30		DJEDRM
CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(C#N)c([O-])c1	ZINC000190896944	335260690	/nfs/dbraw/zinc/26/06/90/335260690.db2.gz	DBZFLZYCTPBRBM-UHFFFAOYSA-N	-1	0	322.408	4.763	20	30		DJEDRM
N#CC(=C([O-])c1csc2ccccc12)c1nc2ccccc2o1	ZINC000073977170	341124320	/nfs/dbraw/zinc/12/43/20/341124320.db2.gz	PLAXEEIOCLOLKL-LBPRGKRZSA-N	-1	0	318.357	4.533	20	30		DJEDRM
CC(C)C[C@H](NC(=O)CC(C)(C)CC(=O)[O-])c1ccccc1	ZINC000029010552	605064970	/nfs/dbraw/zinc/06/49/70/605064970.db2.gz	SEBZUFJUDMHJIU-HNNXBMFYSA-N	-1	0	305.418	4.621	20	30		DJEDRM
Cc1scc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1C	ZINC000430600517	338109534	/nfs/dbraw/zinc/10/95/34/338109534.db2.gz	YFXZUYKRQLNBLI-LLVKDONJSA-N	-1	0	318.467	4.609	20	30		DJEDRM
Cc1oc2ccccc2c1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000183729330	340488830	/nfs/dbraw/zinc/48/88/30/340488830.db2.gz	IXYIRUXJYYBCBM-CYBMUJFWSA-N	-1	0	324.405	4.811	20	30		DJEDRM
CCCc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccc1Cl	ZINC000472507932	339372820	/nfs/dbraw/zinc/37/28/20/339372820.db2.gz	YCHUCVAUHHJEKX-ZDUSSCGKSA-N	-1	0	318.829	4.548	20	30		DJEDRM
Cc1cccc2cc(C([O-])=C(C#N)c3nc(C(C)C)cs3)oc21	ZINC000474438100	339414592	/nfs/dbraw/zinc/41/45/92/339414592.db2.gz	YHOGRWBAHQORCL-CYBMUJFWSA-N	-1	0	324.405	4.811	20	30		DJEDRM
CC(C)c1ccc(C([O-])=C(C#N)c2nccc3ccccc32)s1	ZINC000483244783	339657606	/nfs/dbraw/zinc/65/76/06/339657606.db2.gz	OPUDNMMCIIQMRB-OAHLLOKOSA-N	-1	0	320.417	4.910	20	30		DJEDRM
CC(C)(C)c1cnc(C(C#N)=C([O-])c2csc(Cl)c2)s1	ZINC000430602852	338109741	/nfs/dbraw/zinc/10/97/41/338109741.db2.gz	MDKIDQLOWXPSTR-VIFPVBQESA-N	-1	0	324.858	4.646	20	30		DJEDRM
N#CC(=C([O-])c1ccc2sccc2c1)c1nc2ccccc2o1	ZINC000472389911	339371445	/nfs/dbraw/zinc/37/14/45/339371445.db2.gz	TXHHGDFLRIKCSC-ZDUSSCGKSA-N	-1	0	318.357	4.533	20	30		DJEDRM
CCc1cc(C([O-])=C(C#N)c2nccc3ccccc32)sc1C	ZINC000483241804	339657489	/nfs/dbraw/zinc/65/74/89/339657489.db2.gz	TUAOAMWYASGAEK-MRXNPFEDSA-N	-1	0	320.417	4.657	20	30		DJEDRM
CC(C)c1ccoc1C([O-])=C(C#N)c1nc2ccccc2s1	ZINC000342446623	334542103	/nfs/dbraw/zinc/54/21/03/334542103.db2.gz	KWMHXZNPXWAKJI-GFCCVEGCSA-N	-1	0	310.378	4.503	20	30		DJEDRM
Cc1cccc2c(C([O-])=C(C#N)c3nc(C(C)C)cs3)coc21	ZINC000425309597	334733569	/nfs/dbraw/zinc/73/35/69/334733569.db2.gz	WUHJUPIWJMICHT-CYBMUJFWSA-N	-1	0	324.405	4.811	20	30		DJEDRM
CC(C)c1occc1C([O-])=C(C#N)c1nc2ccccc2s1	ZINC000361658242	336767532	/nfs/dbraw/zinc/76/75/32/336767532.db2.gz	FEWHVTBXVLPCLM-GFCCVEGCSA-N	-1	0	310.378	4.503	20	30		DJEDRM
N#CC1(c2ccc(-c3ccccc3C(=O)[O-])cc2)CCCCC1	ZINC000582847145	337209707	/nfs/dbraw/zinc/20/97/07/337209707.db2.gz	BNWOMEHVLWTQLE-UHFFFAOYSA-N	-1	0	305.377	4.777	20	30		DJEDRM
Cc1cc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)sc1C	ZINC000430641263	338110205	/nfs/dbraw/zinc/11/02/05/338110205.db2.gz	INLNDBVAXRAEPD-NSHDSACASA-N	-1	0	318.467	4.609	20	30		DJEDRM
Cc1ccc(C2CC2)c(C([O-])=C(C#N)c2nc3ccccc3o2)c1	ZINC000563019289	333063425	/nfs/dbraw/zinc/06/34/25/333063425.db2.gz	RDOOXLZKTXNGKJ-INIZCTEOSA-N	-1	0	316.360	4.504	20	30		DJEDRM
Cc1cc(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)oc1C	ZINC000128812635	340915541	/nfs/dbraw/zinc/91/55/41/340915541.db2.gz	JCTTYYGREWZOKG-AWEZNQCLSA-N	-1	0	322.389	4.510	20	30		DJEDRM
Cc1oc(C(C)C)cc1C([O-])=C(C#N)c1nc2ccccc2s1	ZINC000353417678	336416646	/nfs/dbraw/zinc/41/66/46/336416646.db2.gz	WPSNDYPZKLPSQO-CYBMUJFWSA-N	-1	0	324.405	4.811	20	30		DJEDRM
Cc1oc(C(C)C)cc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000353745658	336437770	/nfs/dbraw/zinc/43/77/70/336437770.db2.gz	KJIJITHEUCNYMR-ZDUSSCGKSA-N	-1	0	316.426	4.781	20	30		DJEDRM
CCCc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccc1Cl	ZINC000472507918	339372846	/nfs/dbraw/zinc/37/28/46/339372846.db2.gz	YCHUCVAUHHJEKX-CYBMUJFWSA-N	-1	0	318.829	4.548	20	30		DJEDRM
CC(C)c1ccsc1C([O-])=C(C#N)c1nccc2ccccc21	ZINC000483239416	339657380	/nfs/dbraw/zinc/65/73/80/339657380.db2.gz	SLAXUPDDMMIUQH-INIZCTEOSA-N	-1	0	320.417	4.910	20	30		DJEDRM
Cc1cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)ccc1Cl	ZINC000152473197	336389494	/nfs/dbraw/zinc/38/94/94/336389494.db2.gz	SXTCZTSKJJDLRT-LBPRGKRZSA-N	-1	0	318.829	4.718	20	30		DJEDRM
Cc1cc(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)c(C)o1	ZINC000073976853	337551221	/nfs/dbraw/zinc/55/12/21/337551221.db2.gz	GBBFHKCZCYALMA-OAHLLOKOSA-N	-1	0	322.389	4.510	20	30		DJEDRM
C=CCCc1ccccc1NC(=O)c1cc(F)c([O-])c(Cl)c1	ZINC000436496363	338274396	/nfs/dbraw/zinc/27/43/96/338274396.db2.gz	QFMNMYGRTFDEKT-UHFFFAOYSA-N	-1	0	319.763	4.556	20	30		DJEDRM
CCc1sc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cc1C	ZINC000080453543	341273616	/nfs/dbraw/zinc/27/36/16/341273616.db2.gz	ZQKYWZODCONTSG-LLVKDONJSA-N	-1	0	318.467	4.689	20	30		DJEDRM
Cc1ccc(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)s1	ZINC000041536108	337403059	/nfs/dbraw/zinc/40/30/59/337403059.db2.gz	JTAKIZJZUNYJFL-CYBMUJFWSA-N	-1	0	324.430	4.670	20	30		DJEDRM
Cc1cscc1C([O-])=C(C#N)c1nc(-c2ccccc2)cs1	ZINC000175116865	332876103	/nfs/dbraw/zinc/87/61/03/332876103.db2.gz	GMWCXXCCJJDRCD-CYBMUJFWSA-N	-1	0	324.430	4.670	20	30		DJEDRM
Cc1cc(C)c(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)o1	ZINC000175117203	332876143	/nfs/dbraw/zinc/87/61/43/332876143.db2.gz	MAFNXJIIEIEZAX-AWEZNQCLSA-N	-1	0	322.389	4.510	20	30		DJEDRM
CCc1ccsc1C([O-])=C(C#N)c1ncc(C(C)(C)C)s1	ZINC000430583530	338109180	/nfs/dbraw/zinc/10/91/80/338109180.db2.gz	MURPOUGRVSZGAY-LLVKDONJSA-N	-1	0	318.467	4.555	20	30		DJEDRM
N#CC(=C([O-])c1cccc2ccsc21)c1nc2ccccc2o1	ZINC000467827603	339247060	/nfs/dbraw/zinc/24/70/60/339247060.db2.gz	BEYHDLKMRGPZDG-ZDUSSCGKSA-N	-1	0	318.357	4.533	20	30		DJEDRM
Cc1csc(C(C#N)=C([O-])c2sccc2-c2ccccc2)n1	ZINC000041521645	183196534	/nfs/dbraw/zinc/19/65/34/183196534.db2.gz	KITMPZBGMYQVEZ-AWEZNQCLSA-N	-1	0	324.430	4.670	20	30		DJEDRM
Cc1cscc1C([O-])=C(C#N)c1nc(-c2ccccc2)cs1	ZINC000175116881	332876038	/nfs/dbraw/zinc/87/60/38/332876038.db2.gz	GMWCXXCCJJDRCD-ZDUSSCGKSA-N	-1	0	324.430	4.670	20	30		DJEDRM
CSc1ccsc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000080474684	337674424	/nfs/dbraw/zinc/67/44/24/337674424.db2.gz	UEDRKVWQGRNJME-VIFPVBQESA-N	-1	0	322.480	4.540	20	30		DJEDRM
CCc1ccsc1C([O-])=C(C#N)c1ncc(C(C)(C)C)s1	ZINC000430583531	338109094	/nfs/dbraw/zinc/10/90/94/338109094.db2.gz	MURPOUGRVSZGAY-NSHDSACASA-N	-1	0	318.467	4.555	20	30		DJEDRM
Cc1c2ccccc2oc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000080459028	341273659	/nfs/dbraw/zinc/27/36/59/341273659.db2.gz	MQIVHJAJGKJUPY-ZDUSSCGKSA-N	-1	0	324.405	4.811	20	30		DJEDRM
CC(C)c1ccoc1C([O-])=C(C#N)c1ncc(C(C)(C)C)s1	ZINC000556555668	331715280	/nfs/dbraw/zinc/71/52/80/331715280.db2.gz	ZYCDKIPWJOTUTH-GFCCVEGCSA-N	-1	0	316.426	4.647	20	30		DJEDRM
CSc1ccc(C([O-])=C(C#N)c2nc3ccccc3s2)cc1	ZINC000338188711	333475484	/nfs/dbraw/zinc/47/54/84/333475484.db2.gz	ZNNJKHKJZKQWGQ-CYBMUJFWSA-N	-1	0	324.430	4.508	20	30		DJEDRM
CSc1ccc(C([O-])=C(C#N)c2nc3ccccc3s2)cc1	ZINC000338188723	333475564	/nfs/dbraw/zinc/47/55/64/333475564.db2.gz	ZNNJKHKJZKQWGQ-ZDUSSCGKSA-N	-1	0	324.430	4.508	20	30		DJEDRM
N#CC(=C([O-])c1cccc(C2CCC2)c1)c1nc2ccccc2o1	ZINC000547387045	341210557	/nfs/dbraw/zinc/21/05/57/341210557.db2.gz	SWSIWIRJLYYSGN-MRXNPFEDSA-N	-1	0	316.360	4.585	20	30		DJEDRM
Cc1c2ccccc2oc1C([O-])=C(C#N)c1nc(C(C)C)cs1	ZINC000080459024	341273652	/nfs/dbraw/zinc/27/36/52/341273652.db2.gz	MQIVHJAJGKJUPY-CYBMUJFWSA-N	-1	0	324.405	4.811	20	30		DJEDRM
CC(C)c1ccoc1C([O-])=C(C#N)c1nc2ccccc2s1	ZINC000342446628	334542127	/nfs/dbraw/zinc/54/21/27/334542127.db2.gz	KWMHXZNPXWAKJI-LBPRGKRZSA-N	-1	0	310.378	4.503	20	30		DJEDRM
N#CC(=C([O-])c1cccc2ccsc21)c1nc2ccccc2o1	ZINC000467827602	339247141	/nfs/dbraw/zinc/24/71/41/339247141.db2.gz	BEYHDLKMRGPZDG-CYBMUJFWSA-N	-1	0	318.357	4.533	20	30		DJEDRM