smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)[O-])cc2)c1	ZINC000044867280	264004317	/nfs/dbraw/zinc/00/43/17/264004317.db2.gz	RIRLSCFFJWRNKD-ZROIWOOFSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#C/C(=C/c1ccc(OCC(=O)[O-])cc1)C(=O)Nc1ccccc1	ZINC000013809940	264015964	/nfs/dbraw/zinc/01/59/64/264015964.db2.gz	YEDRSCKYZHHGMG-UVTDQMKNSA-N	-1	0	322.320	2.696	50	50		DFGARM
N#C/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)C(=O)Nc1ccccc1	ZINC000036385029	264016351	/nfs/dbraw/zinc/01/63/51/264016351.db2.gz	SATDNWVQUANNRD-WQLSENKSSA-N	-1	0	309.281	2.846	50	50		DFGARM
C=CCOC(=O)C1=C(C)NC([S-])=C(C#N)[C@H]1c1ccco1	ZINC000019827446	263970403	/nfs/dbraw/zinc/97/04/03/263970403.db2.gz	XLZUCGIJCOLHCG-ZDUSSCGKSA-N	-1	0	302.355	2.635	50	50		DFGARM
Cc1csc(/C(C#N)=C/c2ccc(OCC(=O)[O-])cc2)n1	ZINC000008207385	264012579	/nfs/dbraw/zinc/01/25/79/264012579.db2.gz	UWCUCXFZYAMUJH-WUXMJOGZSA-N	-1	0	300.339	2.979	50	50		DFGARM
N#C/C(=C\c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)[O-]	ZINC000097315694	600550111	/nfs/dbraw/zinc/55/01/11/600550111.db2.gz	AXDPFDMUGSZWEE-RUDMXATFSA-N	-1	0	301.283	2.710	50	50		DFGARM
COc1ccc(C(=O)Nc2cccc(/C=C(/C#N)C(=O)[O-])c2)cc1	ZINC000044867212	264002365	/nfs/dbraw/zinc/00/23/65/264002365.db2.gz	RAHTUHNXQWJEQP-ZROIWOOFSA-N	-1	0	322.320	2.939	50	50		DFGARM
COc1ccccc1/C=C(/C#N)C(=O)Nc1ccccc1C(=O)[O-]	ZINC000033663867	264003890	/nfs/dbraw/zinc/00/38/90/264003890.db2.gz	MCNIPXJURRJHAW-RAXLEYEMSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#CC(=Cc1c[nH]nc1-c1ccccc1Br)C(=O)[O-]	ZINC000005827768	264017170	/nfs/dbraw/zinc/01/71/70/264017170.db2.gz	XGVODAZGSNXXPY-VMPITWQZSA-N	-1	0	318.130	2.831	50	50		DFGARM
N#C/C(=C/c1cccc(O)c1)C(=O)Nc1ccccc1C(=O)[O-]	ZINC000057405809	264016298	/nfs/dbraw/zinc/01/62/98/264016298.db2.gz	FVXZQKGLNSRTRW-WQLSENKSSA-N	-1	0	308.293	2.636	50	50		DFGARM
N#C/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)C(=O)NCc1ccccc1	ZINC000013892965	264016337	/nfs/dbraw/zinc/01/63/37/264016337.db2.gz	UYHCVYAEFVEMQP-ZSOIEALJSA-N	-1	0	323.308	2.524	50	50		DFGARM
COc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)[O-])cc2)c1	ZINC000044867247	264004240	/nfs/dbraw/zinc/00/42/40/264004240.db2.gz	UJZIAZUUGMMFGN-ZROIWOOFSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#C/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C(=O)NCc1ccccc1	ZINC000012563445	264018162	/nfs/dbraw/zinc/01/81/62/264018162.db2.gz	UYHCVYAEFVEMQP-RIYZIHGNSA-N	-1	0	323.308	2.524	50	50		DFGARM
N#C/C(=C\c1cccc(O)c1)C(=O)Nc1ccccc1C(=O)[O-]	ZINC000013345054	264018204	/nfs/dbraw/zinc/01/82/04/264018204.db2.gz	FVXZQKGLNSRTRW-XYOKQWHBSA-N	-1	0	308.293	2.636	50	50		DFGARM
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1	ZINC000005006553	264005588	/nfs/dbraw/zinc/00/55/88/264005588.db2.gz	BSKDOEAKWVJNED-IRVGEHRZSA-N	-1	0	312.369	2.987	50	50		DFGARM
N#C/C(=C/c1ccc(C(=O)[O-])cc1)c1nnc2n1CCCCC2	ZINC000034690752	264015823	/nfs/dbraw/zinc/01/58/23/264015823.db2.gz	JNODLLRVJZKRNN-UVTDQMKNSA-N	-1	0	308.341	2.767	50	50		DFGARM
C[C@@]1(c2ccc(Cl)cc2)C(C#N)=C(N)NC([S-])=C1C#N	ZINC000003189285	264006298	/nfs/dbraw/zinc/00/62/98/264006298.db2.gz	OSGVFDMJOBPUKG-CQSZACIVSA-N	-1	0	302.790	2.560	50	50		DFGARM
Cc1csc([C@H]2C(=O)NC(=S)C(C#N)C23CCCC3)n1	ZINC000004205471	264012676	/nfs/dbraw/zinc/01/26/76/264012676.db2.gz	CFOSPKQXEORSJV-SNVBAGLBSA-N	-1	0	305.428	2.890	50	50		DFGARM
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)[O-]	ZINC000057395494	264017344	/nfs/dbraw/zinc/01/73/44/264017344.db2.gz	SYNWTYBNRYYHAX-ZROIWOOFSA-N	-1	0	316.320	2.926	50	50		DFGARM
N#C/C(=C\c1ccc([O-])c(Cl)c1)C(=O)NCc1ccco1	ZINC000000563952	264018507	/nfs/dbraw/zinc/01/85/07/264018507.db2.gz	DWMBDOAIXZVAOH-IZZDOVSWSA-N	-1	0	302.717	2.862	50	50		DFGARM
COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)[O-])c2)cc1	ZINC000003894329	264000621	/nfs/dbraw/zinc/00/06/21/264000621.db2.gz	HMKAIGNUWIULQT-NTEUORMPSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#C/C(=C\c1ccc(C(=O)[O-])cc1)C(=O)NCCc1ccccc1	ZINC000005006526	264018077	/nfs/dbraw/zinc/01/80/77/264018077.db2.gz	WJGOAZWOFBPQDG-SFQUDFHCSA-N	-1	0	320.348	2.651	50	50		DFGARM
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1	ZINC000005006551	264005450	/nfs/dbraw/zinc/00/54/50/264005450.db2.gz	BSKDOEAKWVJNED-PKVCVXMFSA-N	-1	0	312.369	2.987	50	50		DFGARM
Cc1csc([C@@H]2C(=O)NC(=S)C(C#N)C23CCCC3)n1	ZINC000004205469	264012201	/nfs/dbraw/zinc/01/22/01/264012201.db2.gz	CFOSPKQXEORSJV-JTQLQIEISA-N	-1	0	305.428	2.890	50	50		DFGARM
CC(C)[C@H](NC(=O)CCCC[C@H]1CCSS1)C(=O)[O-]	ZINC000096221855	597022898	/nfs/dbraw/zinc/02/28/98/597022898.db2.gz	RTTUGKYFSHUCBM-JQWIXIFHSA-N	-1	0	305.465	2.926	50	50		DFGARM
COc1cccc(NC(=O)/C(C#N)=C/c2ccc(C(=O)[O-])cc2)c1	ZINC000009324339	264004324	/nfs/dbraw/zinc/00/43/24/264004324.db2.gz	UJZIAZUUGMMFGN-NTEUORMPSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#CC(=CNc1ccccc1C(=O)[O-])C(=O)NCc1ccccc1	ZINC000005048495	264014993	/nfs/dbraw/zinc/01/49/93/264014993.db2.gz	MBLLYIQHLFVRJW-OWBHPGMISA-N	-1	0	321.336	2.521	50	50		DFGARM
C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1	ZINC000005006554	269890134	/nfs/dbraw/zinc/89/01/34/269890134.db2.gz	BSKDOEAKWVJNED-VJFVSLMESA-N	-1	0	312.369	2.987	50	50		DFGARM
N#CC(=Cc1c[nH]nc1-c1ccc(Br)cc1)C(=O)[O-]	ZINC000003888130	264014590	/nfs/dbraw/zinc/01/45/90/264014590.db2.gz	IWGQCPLAUNRYJK-UITAMQMPSA-N	-1	0	318.130	2.831	50	50		DFGARM
COc1cccc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)[O-])c1	ZINC000013345042	264004247	/nfs/dbraw/zinc/00/42/47/264004247.db2.gz	XLQSUADNEWFDPF-UKTHLTGXSA-N	-1	0	322.320	2.939	50	50		DFGARM
Cc1occc1C(=O)/C(C#N)=C/c1ccccc1OCC(=O)[O-]	ZINC000026395233	264013392	/nfs/dbraw/zinc/01/33/92/264013392.db2.gz	XZGHFNFUZCSSSQ-MDWZMJQESA-N	-1	0	311.293	2.841	50	50		DFGARM
N#C/C(=C/c1ccc(C(=O)[O-])cc1)C(=O)NCc1ccccc1	ZINC000004723683	264016291	/nfs/dbraw/zinc/01/62/91/264016291.db2.gz	XQRIOKWYYJUPAX-YBEGLDIGSA-N	-1	0	306.321	2.608	50	50		DFGARM
COc1ccccc1/C=C(/C#N)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000033745298	264003644	/nfs/dbraw/zinc/00/36/44/264003644.db2.gz	INBJBSJUWNIJPZ-UVTDQMKNSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#C/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C(=O)Nc1ccccc1	ZINC000036153447	264018232	/nfs/dbraw/zinc/01/82/32/264018232.db2.gz	SATDNWVQUANNRD-XYOKQWHBSA-N	-1	0	309.281	2.846	50	50		DFGARM
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000002630290	264001040	/nfs/dbraw/zinc/00/10/40/264001040.db2.gz	IHYHCNYIXSIVJM-GXDHUFHOSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#CC(=Cc1c[nH]nc1-c1cccc(Br)c1)C(=O)[O-]	ZINC000003888089	264014643	/nfs/dbraw/zinc/01/46/43/264014643.db2.gz	OORPKZGJNPCQLH-WTKPLQERSA-N	-1	0	318.130	2.831	50	50		DFGARM
O=C(NN=Cc1ccccc1[N+](=O)[O-])c1cc(Cl)ccc1[O-]	ZINC000252498029	542947726	/nfs/dbraw/zinc/94/77/26/542947726.db2.gz	JCQGPUSPTUWJAW-UHFFFAOYSA-N	-1	0	319.704	2.718	50	50		DFGARM
N#CCCn1cc(/C=C(\C#N)C(=O)[O-])c(-c2ccc(F)cc2)n1	ZINC000006509613	264023444	/nfs/dbraw/zinc/02/34/44/264023444.db2.gz	UGQLJDVPIJONSQ-XYOKQWHBSA-N	-1	0	310.288	2.594	50	50		DFGARM
COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000033686030	264001075	/nfs/dbraw/zinc/00/10/75/264001075.db2.gz	IHYHCNYIXSIVJM-UVTDQMKNSA-N	-1	0	322.320	2.939	50	50		DFGARM
COc1ccc(OCc2nc(/C=C(/C#N)C(=O)[O-])cs2)cc1	ZINC000063453938	264003368	/nfs/dbraw/zinc/00/33/68/264003368.db2.gz	YODZXUHLLRULPB-POHAHGRESA-N	-1	0	316.338	2.722	50	50		DFGARM
COc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000003616569	264003631	/nfs/dbraw/zinc/00/36/31/264003631.db2.gz	INBJBSJUWNIJPZ-GXDHUFHOSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#CC(=Cc1c[nH]nc1-c1ccccc1Br)C(=O)[O-]	ZINC000003888262	264014510	/nfs/dbraw/zinc/01/45/10/264014510.db2.gz	XGVODAZGSNXXPY-YVMONPNESA-N	-1	0	318.130	2.831	50	50		DFGARM
N#C/C(=C\c1ccccc1OCC(=O)[O-])C(=O)Nc1ccccc1	ZINC000013343029	264019706	/nfs/dbraw/zinc/01/97/06/264019706.db2.gz	HYELRPFNGAHKGI-GXDHUFHOSA-N	-1	0	322.320	2.696	50	50		DFGARM
Cc1csc(/C(C#N)=C/c2ccccc2OCC(=O)[O-])n1	ZINC000008207242	264012320	/nfs/dbraw/zinc/01/23/20/264012320.db2.gz	KPGYUXQIHCSPFT-WUXMJOGZSA-N	-1	0	300.339	2.979	50	50		DFGARM
CN(C)/C=C(/C=O)c1ccc(OCCCCCC(=O)[O-])cc1	ZINC000096346785	193614763	/nfs/dbraw/zinc/61/47/63/193614763.db2.gz	OHITXVUPFDVNTC-QINSGFPZSA-N	-1	0	305.374	2.812	50	50		DFGARM
COc1cccc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)[O-])cc2)c1	ZINC000013338280	264003454	/nfs/dbraw/zinc/00/34/54/264003454.db2.gz	RIRLSCFFJWRNKD-NTEUORMPSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#C/C(=C/c1ccccc1OCC(=O)[O-])C(=O)Nc1ccccc1	ZINC000058424958	264015894	/nfs/dbraw/zinc/01/58/94/264015894.db2.gz	HYELRPFNGAHKGI-UVTDQMKNSA-N	-1	0	322.320	2.696	50	50		DFGARM
COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1	ZINC000006209886	264003866	/nfs/dbraw/zinc/00/38/66/264003866.db2.gz	QTZVPKUWYHIZBR-GXDHUFHOSA-N	-1	0	322.320	2.939	50	50		DFGARM
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C(\C#N)C(=O)N(C)C)o1	ZINC000000037487	264007252	/nfs/dbraw/zinc/00/72/52/264007252.db2.gz	RCEILGPJESSNCG-FMIVXFBMSA-N	-1	0	324.336	2.948	50	50		DFGARM
N#CC1=C(N)NC([S-])=C(C#N)[C@@H]1c1cccc2ccccc21	ZINC000004786321	264021357	/nfs/dbraw/zinc/02/13/57/264021357.db2.gz	HMJXTGDESNFHMH-OAHLLOKOSA-N	-1	0	304.378	2.885	50	50		DFGARM
CC(C)[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)[O-]	ZINC000096221853	597022775	/nfs/dbraw/zinc/02/27/75/597022775.db2.gz	RTTUGKYFSHUCBM-PWSUYJOCSA-N	-1	0	305.465	2.926	50	50		DFGARM
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)[O-])cc2)cc1	ZINC000004722946	264002012	/nfs/dbraw/zinc/00/20/12/264002012.db2.gz	HHMJVAOTSMJLQC-UVTDQMKNSA-N	-1	0	322.320	2.939	50	50		DFGARM
COc1ccccc1/C=C(\C#N)C(=O)Nc1ccccc1C(=O)[O-]	ZINC000000566154	264003853	/nfs/dbraw/zinc/00/38/53/264003853.db2.gz	MCNIPXJURRJHAW-JLHYYAGUSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#C/C(=C\c1ccc(C(=O)[O-])cc1)c1nnc2n1CCCCC2	ZINC000005506181	264018030	/nfs/dbraw/zinc/01/80/30/264018030.db2.gz	JNODLLRVJZKRNN-GXDHUFHOSA-N	-1	0	308.341	2.767	50	50		DFGARM
N#CC1=C(N)NC([S-])=C(C#N)[C@H]1c1cccc2ccccc21	ZINC000004786322	264021753	/nfs/dbraw/zinc/02/17/53/264021753.db2.gz	HMJXTGDESNFHMH-HNNXBMFYSA-N	-1	0	304.378	2.885	50	50		DFGARM
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1	ZINC000005006552	269889875	/nfs/dbraw/zinc/88/98/75/269889875.db2.gz	BSKDOEAKWVJNED-ARJYKRKESA-N	-1	0	312.369	2.987	50	50		DFGARM
N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)[O-]	ZINC000007155493	264019619	/nfs/dbraw/zinc/01/96/19/264019619.db2.gz	SYNWTYBNRYYHAX-NTEUORMPSA-N	-1	0	316.320	2.926	50	50		DFGARM
N#C/C(=C\c1ccc(C(=O)[O-])cc1)C(=O)c1ccc2c(c1)OCO2	ZINC000044028921	264017922	/nfs/dbraw/zinc/01/79/22/264017922.db2.gz	IALNFHVZDQYUKH-VGOFMYFVSA-N	-1	0	321.288	2.903	50	50		DFGARM
O=C(NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1O	ZINC000008873755	398373930	/nfs/dbraw/zinc/37/39/30/398373930.db2.gz	UAPGHVZJPXGNMG-UHFFFAOYSA-N	-1	0	319.704	2.718	50	50		DFGARM
COc1ccc(C(=O)Nc2cccc(/C=C(\C#N)C(=O)[O-])c2)cc1	ZINC000036318575	264002364	/nfs/dbraw/zinc/00/23/64/264002364.db2.gz	RAHTUHNXQWJEQP-NTEUORMPSA-N	-1	0	322.320	2.939	50	50		DFGARM
N#CC(=Cc1c[nH]nc1-c1cccc(Br)c1)C(=O)[O-]	ZINC000005272562	264017245	/nfs/dbraw/zinc/01/72/45/264017245.db2.gz	OORPKZGJNPCQLH-RUDMXATFSA-N	-1	0	318.130	2.831	50	50		DFGARM