smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1[n-]c(NC(=O)C2(C(=O)NC3CC3)CCC2)nc1-c1nn[n-]n1	ZINC000737706422	582671649	/nfs/dbraw/zinc/67/16/49/582671649.db2.gz	XIHSXBKIFPXPAS-UHFFFAOYSA-N	-2	1	341.335	-0.151	20	30		EBEDML
O=C([O-])Cn1cc(C=NN=C2[N-]S(=O)(=O)c3ccccc32)nn1	ZINC000768483901	583315120	/nfs/dbraw/zinc/31/51/20/583315120.db2.gz	QYADEIAPGLZYJC-UHFFFAOYSA-N	-2	1	334.317	-0.565	20	30		EBEDML
Cc1cc(C(=O)N[C@H]2CCCN(O)C2=O)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000848135249	584152011	/nfs/dbraw/zinc/15/20/11/584152011.db2.gz	BHYPPZDOVKUTOU-ZETCQYMHSA-N	-2	1	333.304	-0.146	20	30		EBEDML
C=C[C@H](O)CNc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	ZINC001253568991	812681947	/nfs/dbraw/zinc/68/19/47/812681947.db2.gz	PNHXZWJNTWVCEE-VIFPVBQESA-N	-2	1	343.280	-0.063	20	30		EBEDML
N=C(c1nonc1N)N([O-])C(=O)c1ccccc1S(=O)(=O)[O-]	ZINC001189669141	834177541	/nfs/dbraw/zinc/17/75/41/834177541.db2.gz	XOCVIWXAZPBWKL-UHFFFAOYSA-N	-2	1	327.278	-0.245	20	30		EBEDML
CC(=O)N1CCC(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)CC1	ZINC001573433386	948198742	/nfs/dbraw/zinc/19/87/42/948198742.db2.gz	KMMSKERNJONREP-UHFFFAOYSA-N	-2	1	329.324	-0.342	20	30		EBEDML
C[C@H]([C@@H](C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)S(C)(=O)=O	ZINC001573755718	948778485	/nfs/dbraw/zinc/77/84/85/948778485.db2.gz	SVNCXXDNEPXSDM-PHDIDXHHSA-N	-2	1	338.353	-0.531	20	30		EBEDML
C=CCOC[C@@H](NC(=O)c1coc(S(=O)(=O)[N-]C)c1)C(=O)[O-]	ZINC001588860055	984410007	/nfs/dbraw/zinc/41/00/07/984410007.db2.gz	HLJDZULHPYYNFB-SECBINFHSA-N	-2	1	332.334	-0.427	20	30		EBEDML
Cc1cnc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c([O-])c1	ZINC001363684129	1132057038	/nfs/dbraw/zinc/05/70/38/1132057038.db2.gz	LXTMABCXEHANRX-UHFFFAOYSA-N	-2	1	327.300	-0.073	20	30		EBEDML
CCC(=O)N1CSC[C@@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736301504	582929281	/nfs/dbraw/zinc/92/92/81/582929281.db2.gz	DATXNGVSQJTXCZ-SSDOTTSWSA-N	-2	1	347.364	-0.289	20	30		EBEDML
C=CCNC(=O)CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000852736825	584215222	/nfs/dbraw/zinc/21/52/22/584215222.db2.gz	OPMHSIOASAINPZ-PSASIEDQSA-N	-2	1	337.298	-0.115	20	30		EBEDML
N#Cc1c(O)ccc(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])c1C#N	ZINC001227623205	811930792	/nfs/dbraw/zinc/93/07/92/811930792.db2.gz	PRXCEMALIULICK-SREIQFSDSA-N	-2	1	334.240	-0.423	20	30		EBEDML
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1c(=O)[n-]cnc1C(=O)OC	ZINC001233761053	812339683	/nfs/dbraw/zinc/33/96/83/812339683.db2.gz	YJTMBNUSWSKNGS-QMMMGPOBSA-N	-2	1	348.333	-0.193	20	30		EBEDML
COc1cc(/C=N/[O-])ccc1OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001233803840	812345852	/nfs/dbraw/zinc/34/58/52/812345852.db2.gz	SNZKCIOBNWKMMS-AIRKDAECSA-N	-3	1	341.272	-0.055	20	30		EBEDML
C[C@@]1(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)CCCS1(=O)=O	ZINC001570935569	948985251	/nfs/dbraw/zinc/98/52/51/948985251.db2.gz	RYCSVBOTUKRWNN-NSHDSACASA-N	-2	1	336.337	-0.633	20	30		EBEDML
C#CC[C@H](CO)NC(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1	ZINC001588393033	983395937	/nfs/dbraw/zinc/39/59/37/983395937.db2.gz	ALTAJLPEHRVQDS-GFCCVEGCSA-N	-2	1	343.339	-0.093	20	30		EBEDML
C=CCOC[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OC)C(=O)[O-]	ZINC001588866263	984423996	/nfs/dbraw/zinc/42/39/96/984423996.db2.gz	KPRDBAOZDLTHIO-QMMMGPOBSA-N	-2	1	333.322	-0.870	20	30		EBEDML
COC(=O)CN1CCC[C@@H](C/N=C(/[O-])c2cnc([O-])n(C)c2=O)C1	ZINC000330599101	380831725	/nfs/dbraw/zinc/83/17/25/380831725.db2.gz	GEGHJARDERPUGY-JTQLQIEISA-N	-2	1	338.364	-0.325	20	30		EBEDML
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1c(C(N)=O)nc(C)[n-]c1=O	ZINC001234468717	812429083	/nfs/dbraw/zinc/42/90/83/812429083.db2.gz	BMVKKJBMFXYBGS-MRVPVSSYSA-N	-2	1	347.349	-0.573	20	30		EBEDML
COC(=O)[C@H](CS)NC(=O)c1cc(S(=O)(=O)[O-])ccc1[O-]	ZINC001148927782	830557288	/nfs/dbraw/zinc/55/72/88/830557288.db2.gz	SXXTXBNMUXMUIH-QMMMGPOBSA-N	-2	1	335.359	-0.160	20	30		EBEDML
C[C@]1(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)CCCS1(=O)=O	ZINC001570935567	948986430	/nfs/dbraw/zinc/98/64/30/948986430.db2.gz	RYCSVBOTUKRWNN-LLVKDONJSA-N	-2	1	336.337	-0.633	20	30		EBEDML
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCCN(CC(=O)[O-])C2=O)o1	ZINC001605612512	973926514	/nfs/dbraw/zinc/92/65/14/973926514.db2.gz	PHDXXDZEBCNTRJ-SNVBAGLBSA-N	-2	1	341.345	-0.105	20	30		EBEDML
C#CC[C@@H](CO)NC(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1	ZINC001588393034	983395789	/nfs/dbraw/zinc/39/57/89/983395789.db2.gz	ALTAJLPEHRVQDS-LBPRGKRZSA-N	-2	1	343.339	-0.093	20	30		EBEDML
CS(=O)(=O)[C@H]1C[C@]1(CNC(=O)c1ccc(C#N)c([O-])c1)C(=O)[O-]	ZINC001599764443	992165393	/nfs/dbraw/zinc/16/53/93/992165393.db2.gz	JSMCDUPZHWXZOD-SMDDNHRTSA-N	-2	1	338.341	-0.118	20	30		EBEDML
Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)n1	ZINC000822665609	583815995	/nfs/dbraw/zinc/81/59/95/583815995.db2.gz	SUCQIOSXMPLIGP-UHFFFAOYSA-N	-2	1	331.321	-0.332	20	30		EBEDML
Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)n1	ZINC000822665609	583815996	/nfs/dbraw/zinc/81/59/96/583815996.db2.gz	SUCQIOSXMPLIGP-UHFFFAOYSA-N	-2	1	331.321	-0.332	20	30		EBEDML
CC(=O)N1CCCC[C@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001573441106	948264227	/nfs/dbraw/zinc/26/42/27/948264227.db2.gz	FGTSHFLXTZPMAB-VIFPVBQESA-N	-2	1	329.324	-0.199	20	30		EBEDML
N#Cc1cn(CC[N-]S(=O)(=O)c2ccns2)c(=O)[n-]c1=O	ZINC001413400179	1130072355	/nfs/dbraw/zinc/07/23/55/1130072355.db2.gz	UYQYKJTYHWZKAS-UHFFFAOYSA-N	-2	1	327.347	-0.744	20	30		EBEDML
N#Cc1ccc2nc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])[nH]c2c1	ZINC001227220032	811911045	/nfs/dbraw/zinc/91/10/45/811911045.db2.gz	OVQSRHWWLLPIQE-WRWORJQWSA-N	-2	1	333.256	-0.124	20	30		EBEDML
N#Cc1[n-]c(NC(=O)c2cnn3c2OCCC3)nc1-c1nn[n-]n1	ZINC001570925724	948675903	/nfs/dbraw/zinc/67/59/03/948675903.db2.gz	OOLUJXFDGQDCAD-UHFFFAOYSA-N	-2	1	326.280	-0.307	20	30		EBEDML
N#Cc1[n-]c(NC(=O)[C@H]2CNC(=O)c3ccccc32)nc1-c1nn[n-]n1	ZINC001570950739	949697300	/nfs/dbraw/zinc/69/73/00/949697300.db2.gz	SKTSWWWSPYWDCP-VIFPVBQESA-N	-2	1	349.314	-0.073	20	30		EBEDML
COC(=O)[C@H](CC(=O)[O-])[N-]S(=O)(=O)Cc1ccc(C#N)cc1	ZINC001598695389	995128156	/nfs/dbraw/zinc/12/81/56/995128156.db2.gz	SDIMEAIWDYNFIF-NSHDSACASA-N	-2	1	326.330	-0.006	20	30		EBEDML
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1c(=O)[n-]cnc1C(=O)OC	ZINC001233761051	812339271	/nfs/dbraw/zinc/33/92/71/812339271.db2.gz	YJTMBNUSWSKNGS-MRVPVSSYSA-N	-2	1	348.333	-0.193	20	30		EBEDML
C=CCOC[C@H](NC(=O)c1coc(S(=O)(=O)[N-]C)c1)C(=O)[O-]	ZINC001588860056	984410230	/nfs/dbraw/zinc/41/02/30/984410230.db2.gz	HLJDZULHPYYNFB-VIFPVBQESA-N	-2	1	332.334	-0.427	20	30		EBEDML
N#Cc1ccc2nc(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])[nH]c2c1	ZINC001227220031	811911405	/nfs/dbraw/zinc/91/14/05/811911405.db2.gz	OVQSRHWWLLPIQE-RDDDGLTNSA-N	-2	1	333.256	-0.124	20	30		EBEDML
CCOC(=O)[C@@H](C#N)NC(=O)c1cc(S(=O)(=O)[O-])ccc1[O-]	ZINC001148927209	830557162	/nfs/dbraw/zinc/55/71/62/830557162.db2.gz	IHNYUSCFIHEALU-SECBINFHSA-N	-2	1	328.302	-0.176	20	30		EBEDML
C=CCOC[C@H]([N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(=O)OC	ZINC001588465209	958498100	/nfs/dbraw/zinc/49/81/00/958498100.db2.gz	QWVSFSPVMVAHGZ-UWVGGRQHSA-N	-2	1	336.366	-0.886	20	30		EBEDML
CC#CC[C@H]([N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(=O)[O-]	ZINC000541931422	380038593	/nfs/dbraw/zinc/03/85/93/380038593.db2.gz	XFHVSWCVNUUXDA-QMMMGPOBSA-N	-2	1	330.322	-0.044	20	30		EBEDML
O=S(=O)([O-])C[C@H](CN1CCOCC1)Oc1nccc(/C=N/[O-])n1	ZINC001226253097	811855334	/nfs/dbraw/zinc/85/53/34/811855334.db2.gz	DPJHFJDATQVGOA-NGPAHMQLSA-N	-2	1	346.365	-0.748	20	30		EBEDML
COc1cc(/C=N/[O-])ccc1OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001233803841	812346874	/nfs/dbraw/zinc/34/68/74/812346874.db2.gz	SNZKCIOBNWKMMS-DGOWPHIVSA-N	-3	1	341.272	-0.055	20	30		EBEDML
N#Cc1[n-]c(NC(=O)c2ccc3c(n2)OCCO3)nc1-c1nn[n-]n1	ZINC001570934830	948956633	/nfs/dbraw/zinc/95/66/33/948956633.db2.gz	IMIZRVKPQZAVFZ-UHFFFAOYSA-N	-2	1	339.275	-0.120	20	30		EBEDML
N#Cc1[n-]c(NC(=O)COc2ccc(CO)cc2)nc1-c1nn[n-]n1	ZINC001570937873	949088288	/nfs/dbraw/zinc/08/82/88/949088288.db2.gz	LBTCVKBTXIRDBU-UHFFFAOYSA-N	-2	1	340.303	-0.029	20	30		EBEDML
C=CCCC[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-]	ZINC001588799059	984241117	/nfs/dbraw/zinc/24/11/17/984241117.db2.gz	ZPAZPMQGFJKYLR-SECBINFHSA-N	-2	1	345.377	-0.828	20	30		EBEDML
C=CCCC[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O)C(=O)[O-]	ZINC001573365795	963056595	/nfs/dbraw/zinc/05/65/95/963056595.db2.gz	IKMZWKLBEUTERT-MRVPVSSYSA-N	-2	1	331.350	-0.426	20	30		EBEDML
C=CCOC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC)C(=O)[O-]	ZINC001573368467	963079601	/nfs/dbraw/zinc/07/96/01/963079601.db2.gz	FLYPURMGQAFAAK-SECBINFHSA-N	-2	1	347.349	-0.480	20	30		EBEDML
COC(=O)CN(CC#N)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1	ZINC000345530154	381041632	/nfs/dbraw/zinc/04/16/32/381041632.db2.gz	ZWIXQZSKUQMBOR-UHFFFAOYSA-N	-2	1	331.288	-0.117	20	30		EBEDML
CCC(=O)N1CSC[C@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736301506	582929368	/nfs/dbraw/zinc/92/93/68/582929368.db2.gz	DATXNGVSQJTXCZ-ZETCQYMHSA-N	-2	1	347.364	-0.289	20	30		EBEDML
CCC(=O)N1CC[C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000825034599	583854468	/nfs/dbraw/zinc/85/44/68/583854468.db2.gz	MSIZNRBVGMIBIU-ZETCQYMHSA-N	-2	1	329.324	-0.342	20	30		EBEDML
CC(=O)N[C@@](C)(C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)C(C)C	ZINC001573455575	945884238	/nfs/dbraw/zinc/88/42/38/945884238.db2.gz	FGRPEVNXMSNIGL-CYBMUJFWSA-N	-2	1	331.340	-0.049	20	30		EBEDML
C[C@@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)[C@H](C)S(C)(=O)=O	ZINC001573755719	948778261	/nfs/dbraw/zinc/77/82/61/948778261.db2.gz	SVNCXXDNEPXSDM-RITPCOANSA-N	-2	1	338.353	-0.531	20	30		EBEDML
C[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)[C@H](C)S(C)(=O)=O	ZINC001573755720	948778725	/nfs/dbraw/zinc/77/87/25/948778725.db2.gz	SVNCXXDNEPXSDM-WDSKDSINSA-N	-2	1	338.353	-0.531	20	30		EBEDML
C=CCOC[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC)C(=O)[O-]	ZINC001573368470	963080124	/nfs/dbraw/zinc/08/01/24/963080124.db2.gz	FLYPURMGQAFAAK-VIFPVBQESA-N	-2	1	347.349	-0.480	20	30		EBEDML
N#Cc1ccc2nc(OC(=O)[C@H](O)COP(=O)([O-])[O-])[nH]c2c1	ZINC001227218595	811911140	/nfs/dbraw/zinc/91/11/40/811911140.db2.gz	HABQKCYXOAPYBR-SECBINFHSA-N	-2	1	327.189	-0.190	20	30		EBEDML
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1c(=O)[n-]cnc1C(N)=O	ZINC001234469046	812428927	/nfs/dbraw/zinc/42/89/27/812428927.db2.gz	TUYGSMVDZWBKPB-SSDOTTSWSA-N	-2	1	333.322	-0.881	20	30		EBEDML
N#Cc1ccc(S(=O)(=O)[N-]CCN2C[C@@H](C(=O)[O-])CC2=O)o1	ZINC000287412069	376448697	/nfs/dbraw/zinc/44/86/97/376448697.db2.gz	FJCBTGCJUNZSFN-QMMMGPOBSA-N	-2	1	327.318	-0.637	20	30		EBEDML
COC(=O)CN1CCC[C@H](C/N=C(/[O-])c2cnc([O-])n(C)c2=O)C1	ZINC000330599102	380830895	/nfs/dbraw/zinc/83/08/95/380830895.db2.gz	GEGHJARDERPUGY-SNVBAGLBSA-N	-2	1	338.364	-0.325	20	30		EBEDML
Cc1cc(C(=O)NCCn2cnc(C#N)n2)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000342896875	156069562	/nfs/dbraw/zinc/06/95/62/156069562.db2.gz	YXWRZIYWTQVNOG-UHFFFAOYSA-N	-2	1	340.303	-0.362	20	30		EBEDML
Cn1nnc2cc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)ccc21	ZINC000737626765	583023346	/nfs/dbraw/zinc/02/33/46/583023346.db2.gz	KRPFRUIHACLVQL-UHFFFAOYSA-N	-2	1	335.291	-0.005	20	30		EBEDML
Cn1ncc2cc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)cnc21	ZINC000822709122	583816600	/nfs/dbraw/zinc/81/66/00/583816600.db2.gz	GYFFDSDZLJNLFN-UHFFFAOYSA-N	-2	1	335.291	-0.005	20	30		EBEDML
C=CCNC(=O)CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000852736826	584215198	/nfs/dbraw/zinc/21/51/98/584215198.db2.gz	OPMHSIOASAINPZ-SCZZXKLOSA-N	-2	1	337.298	-0.115	20	30		EBEDML
CC(=O)N[C@](C)(C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)C(C)C	ZINC001573455577	945883883	/nfs/dbraw/zinc/88/38/83/945883883.db2.gz	FGRPEVNXMSNIGL-ZDUSSCGKSA-N	-2	1	331.340	-0.049	20	30		EBEDML
C[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)[C@@H](C)S(C)(=O)=O	ZINC001573755717	948778922	/nfs/dbraw/zinc/77/89/22/948778922.db2.gz	SVNCXXDNEPXSDM-NTSWFWBYSA-N	-2	1	338.353	-0.531	20	30		EBEDML
C=CCOC[C@@H]([N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(=O)OC	ZINC001588465210	958498060	/nfs/dbraw/zinc/49/80/60/958498060.db2.gz	QWVSFSPVMVAHGZ-ZJUUUORDSA-N	-2	1	336.366	-0.886	20	30		EBEDML
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000824059113	583840944	/nfs/dbraw/zinc/84/09/44/583840944.db2.gz	MXPVOOGKIMRBFD-UHFFFAOYSA-N	-2	1	335.349	-0.129	20	30		EBEDML
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000824059113	583840945	/nfs/dbraw/zinc/84/09/45/583840945.db2.gz	MXPVOOGKIMRBFD-UHFFFAOYSA-N	-2	1	335.349	-0.129	20	30		EBEDML
COc1cc(/C=N/[O-])ccc1OC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001233806842	812346048	/nfs/dbraw/zinc/34/60/48/812346048.db2.gz	IQKZHUBNSNSFQF-HRRMIQFSSA-N	-3	1	335.205	-0.121	20	30		EBEDML
CC(=O)N1CC[C@](C)(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC001573432115	948186305	/nfs/dbraw/zinc/18/63/05/948186305.db2.gz	DRIPFSDYCINPDL-ZDUSSCGKSA-N	-2	1	329.324	-0.342	20	30		EBEDML
CC(C)(C)S(=O)(=O)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000824123913	583841566	/nfs/dbraw/zinc/84/15/66/583841566.db2.gz	MORFPMTWGDVVQR-UHFFFAOYSA-N	-2	1	338.353	-0.387	20	30		EBEDML
C[N-]S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[O-])C[C@H]2C#N)o1	ZINC000828586473	583943064	/nfs/dbraw/zinc/94/30/64/583943064.db2.gz	RZGMWPXJFCIVPO-MRVPVSSYSA-N	-2	1	342.333	-0.484	20	30		EBEDML
N#Cc1ccc2nc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])[nH]c2c1	ZINC001227220029	811911117	/nfs/dbraw/zinc/91/11/17/811911117.db2.gz	OVQSRHWWLLPIQE-CPCISQLKSA-N	-2	1	333.256	-0.124	20	30		EBEDML
N#Cc1c(O)ccc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])c1C#N	ZINC001227623203	811930822	/nfs/dbraw/zinc/93/08/22/811930822.db2.gz	PRXCEMALIULICK-QTTZVWFDSA-N	-2	1	334.240	-0.423	20	30		EBEDML
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1c(=O)[n-]cnc1C(N)=O	ZINC001234469047	812428710	/nfs/dbraw/zinc/42/87/10/812428710.db2.gz	TUYGSMVDZWBKPB-ZETCQYMHSA-N	-2	1	333.322	-0.881	20	30		EBEDML
CC(=O)N[C@@H](CC(C)C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001570929112	948753232	/nfs/dbraw/zinc/75/32/32/948753232.db2.gz	HSVGWQZZPDPKOS-QMMMGPOBSA-N	-2	1	331.340	-0.049	20	30		EBEDML
C=CCOC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OC)C(=O)[O-]	ZINC001588866259	984424080	/nfs/dbraw/zinc/42/40/80/984424080.db2.gz	KPRDBAOZDLTHIO-MRVPVSSYSA-N	-2	1	333.322	-0.870	20	30		EBEDML
C=CCOC[C@H]([N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(=O)[O-]	ZINC000516179426	381924409	/nfs/dbraw/zinc/92/44/09/381924409.db2.gz	RFERHDJSNAQECB-QMMMGPOBSA-N	-2	1	348.337	-0.255	20	30		EBEDML
N#Cc1c(O)ccc(OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])c1C#N	ZINC001227623197	811930630	/nfs/dbraw/zinc/93/06/30/811930630.db2.gz	PRXCEMALIULICK-INWYIAFRSA-N	-2	1	334.240	-0.423	20	30		EBEDML
C=CCCC[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O)C(=O)[O-]	ZINC001573365800	963057456	/nfs/dbraw/zinc/05/74/56/963057456.db2.gz	IKMZWKLBEUTERT-QMMMGPOBSA-N	-2	1	331.350	-0.426	20	30		EBEDML
C=CCCC[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-]	ZINC001588799060	984241018	/nfs/dbraw/zinc/24/10/18/984241018.db2.gz	ZPAZPMQGFJKYLR-VIFPVBQESA-N	-2	1	345.377	-0.828	20	30		EBEDML
N#Cc1c(O)ccc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])c1C#N	ZINC001227623200	811931160	/nfs/dbraw/zinc/93/11/60/811931160.db2.gz	PRXCEMALIULICK-PWCHPLFNSA-N	-2	1	334.240	-0.423	20	30		EBEDML
C=C[C@@H](O)CNc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	ZINC001253568990	812682943	/nfs/dbraw/zinc/68/29/43/812682943.db2.gz	PNHXZWJNTWVCEE-SECBINFHSA-N	-2	1	343.280	-0.063	20	30		EBEDML
N#Cc1[n-]c(NC(=O)C2=CS(=O)(=O)CCC2)nc1-c1nn[n-]n1	ZINC001570933382	948890210	/nfs/dbraw/zinc/89/02/10/948890210.db2.gz	AQNFOVANRVPVQE-UHFFFAOYSA-N	-2	1	334.321	-0.508	20	30		EBEDML
CC(=O)N1CSC[C@@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000735467240	582895240	/nfs/dbraw/zinc/89/52/40/582895240.db2.gz	KPLZJPHDEFMYOP-SSDOTTSWSA-N	-2	1	333.337	-0.679	20	30		EBEDML
Cc1nn(C)c(C)c1OCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000822492151	583811387	/nfs/dbraw/zinc/81/13/87/583811387.db2.gz	SGJSUOBSDTUHBZ-UHFFFAOYSA-N	-2	1	342.323	-0.171	20	30		EBEDML
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1c(C(N)=O)nc(C)[n-]c1=O	ZINC001234468723	812429128	/nfs/dbraw/zinc/42/91/28/812429128.db2.gz	BMVKKJBMFXYBGS-QMMMGPOBSA-N	-2	1	347.349	-0.573	20	30		EBEDML
C=CCOC[C@@H]([N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(=O)[O-]	ZINC000516179425	381925092	/nfs/dbraw/zinc/92/50/92/381925092.db2.gz	RFERHDJSNAQECB-MRVPVSSYSA-N	-2	1	348.337	-0.255	20	30		EBEDML
CCOC(=O)NCCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000825524046	583862639	/nfs/dbraw/zinc/86/26/39/583862639.db2.gz	ZQKBLPGKQYHQJG-UHFFFAOYSA-N	-2	1	333.312	-0.074	20	30		EBEDML
CC(=NN=C1[N-]S(=O)(=O)c2ccccc21)c1cn(CC(=O)[O-])nn1	ZINC000825804398	583867162	/nfs/dbraw/zinc/86/71/62/583867162.db2.gz	IKLVVAPUJYCHPK-UHFFFAOYSA-N	-2	1	348.344	-0.175	20	30		EBEDML
CC(C)CCC(=O)NCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000735796057	582907397	/nfs/dbraw/zinc/90/73/97/582907397.db2.gz	RMLREWLERUPTEE-UHFFFAOYSA-N	-2	1	331.340	-0.048	20	30		EBEDML
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1	ZINC001227429874	811922269	/nfs/dbraw/zinc/92/22/69/811922269.db2.gz	GSMVMTGWJLAFDO-ZCFIWIBFSA-N	-2	1	346.321	-0.398	20	30		EBEDML
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1nc2c([n-]1)[nH]c(=O)[nH]c2=O	ZINC001227429874	811922273	/nfs/dbraw/zinc/92/22/73/811922273.db2.gz	GSMVMTGWJLAFDO-ZCFIWIBFSA-N	-2	1	346.321	-0.398	20	30		EBEDML
COc1cc(/C=N/[O-])ccc1OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001233803839	812346657	/nfs/dbraw/zinc/34/66/57/812346657.db2.gz	SNZKCIOBNWKMMS-AEKDMYPGSA-N	-3	1	341.272	-0.055	20	30		EBEDML
CC(=O)N1CCCC[C@@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001573441105	948265409	/nfs/dbraw/zinc/26/54/09/948265409.db2.gz	FGTSHFLXTZPMAB-SECBINFHSA-N	-2	1	329.324	-0.199	20	30		EBEDML
C=CCOC[C@H](NS(=O)(=O)c1cc(C(=O)OC)n[n-]1)C(=O)[O-]	ZINC001573369239	963094685	/nfs/dbraw/zinc/09/46/85/963094685.db2.gz	QAFMLPHCFDNVJT-QMMMGPOBSA-N	-2	1	333.322	-0.870	20	30		EBEDML
C=CCOC[C@H](NS(=O)(=O)c1cc(C(=O)OC)[n-]n1)C(=O)[O-]	ZINC001573369239	963094692	/nfs/dbraw/zinc/09/46/92/963094692.db2.gz	QAFMLPHCFDNVJT-QMMMGPOBSA-N	-2	1	333.322	-0.870	20	30		EBEDML
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1nc[n-]c(=O)c1[N+](=O)[O-]	ZINC001228140648	811965566	/nfs/dbraw/zinc/96/55/66/811965566.db2.gz	LQBAYBLVQMEMBT-ZETCQYMHSA-N	-2	1	335.294	-0.072	20	30		EBEDML
C=CCOC[C@@H](NS(=O)(=O)c1cc(C(=O)OC)n[n-]1)C(=O)[O-]	ZINC001573369238	963094291	/nfs/dbraw/zinc/09/42/91/963094291.db2.gz	QAFMLPHCFDNVJT-MRVPVSSYSA-N	-2	1	333.322	-0.870	20	30		EBEDML
C=CCOC[C@@H](NS(=O)(=O)c1cc(C(=O)OC)[n-]n1)C(=O)[O-]	ZINC001573369238	963094304	/nfs/dbraw/zinc/09/43/04/963094304.db2.gz	QAFMLPHCFDNVJT-MRVPVSSYSA-N	-2	1	333.322	-0.870	20	30		EBEDML
N#Cc1[n-]c(NC(=O)c2ccc3c(c2)C(=O)NC3=O)nc1-c1nn[nH]n1	ZINC000737704938	582650808	/nfs/dbraw/zinc/65/08/08/582650808.db2.gz	JFGRXJFOUVKTCW-UHFFFAOYSA-N	-2	1	349.270	-0.403	20	30		EBEDML
C#C[C@@H](CO)NC(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1	ZINC001588370642	983321241	/nfs/dbraw/zinc/32/12/41/983321241.db2.gz	JLFZJNFQKBMDCO-NSHDSACASA-N	-2	1	329.312	-0.483	20	30		EBEDML
CC(=O)N1CSC[C@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000735467244	582895408	/nfs/dbraw/zinc/89/54/08/582895408.db2.gz	KPLZJPHDEFMYOP-ZETCQYMHSA-N	-2	1	333.337	-0.679	20	30		EBEDML
COC(=O)N(C)CCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736933015	582976559	/nfs/dbraw/zinc/97/65/59/582976559.db2.gz	ZZRRYYDWQBTXDB-UHFFFAOYSA-N	-2	1	333.312	-0.122	20	30		EBEDML
CC(=O)N[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)C(C)(C)C	ZINC001573540403	946776516	/nfs/dbraw/zinc/77/65/16/946776516.db2.gz	CTKVCTYSQRYQJT-SECBINFHSA-N	-2	1	331.340	-0.049	20	30		EBEDML
COCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)nc1	ZINC000736986861	582979724	/nfs/dbraw/zinc/97/97/24/582979724.db2.gz	QNNXZCNIPMOEFM-JTQLQIEISA-N	-2	1	329.320	-0.263	20	30		EBEDML
CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001573804011	949461838	/nfs/dbraw/zinc/46/18/38/949461838.db2.gz	ZSMSAPQLZOEWKW-UHFFFAOYSA-N	-2	1	331.340	-0.048	20	30		EBEDML
COC(=O)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)Cc1ccc(C#N)cc1	ZINC001598695388	995128189	/nfs/dbraw/zinc/12/81/89/995128189.db2.gz	SDIMEAIWDYNFIF-LLVKDONJSA-N	-2	1	326.330	-0.006	20	30		EBEDML
Cc1cc(O)cc(=O)n1CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000822210455	583808441	/nfs/dbraw/zinc/80/84/41/583808441.db2.gz	CDKOIFZPEVWDRU-UHFFFAOYSA-N	-2	1	341.291	-0.724	20	30		EBEDML
CC(C)(C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)N1CCOCC1	ZINC001573787901	949190642	/nfs/dbraw/zinc/19/06/42/949190642.db2.gz	DJSFSLFNEHNWOW-UHFFFAOYSA-N	-2	1	331.340	-0.489	20	30		EBEDML
COc1cnc([C@@H]2CCCN2c2[n-]c(=O)n(C)c(=O)c2C#N)[n-]c1=O	ZINC001365241343	1132589211	/nfs/dbraw/zinc/58/92/11/1132589211.db2.gz	GKKJIDIKPNLHAO-VIFPVBQESA-N	-2	1	344.331	-0.209	20	30		EBEDML
CCOC(=O)[C@H](C#N)NC(=O)c1cc(S(=O)(=O)[O-])ccc1[O-]	ZINC001148927210	830557563	/nfs/dbraw/zinc/55/75/63/830557563.db2.gz	IHNYUSCFIHEALU-VIFPVBQESA-N	-2	1	328.302	-0.176	20	30		EBEDML
N#Cc1[n-]c(NC(=O)[C@@H]2CNC(=O)c3ccccc32)nc1-c1nn[n-]n1	ZINC001570950738	949698783	/nfs/dbraw/zinc/69/87/83/949698783.db2.gz	SKTSWWWSPYWDCP-SECBINFHSA-N	-2	1	349.314	-0.073	20	30		EBEDML
COc1cnc([C@H]2CCCN2c2[n-]c(=O)n(C)c(=O)c2C#N)[n-]c1=O	ZINC001365241339	1132589265	/nfs/dbraw/zinc/58/92/65/1132589265.db2.gz	GKKJIDIKPNLHAO-SECBINFHSA-N	-2	1	344.331	-0.209	20	30		EBEDML
Cn1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2ccc(C#N)nc2)n1	ZINC000822623386	583814764	/nfs/dbraw/zinc/81/47/64/583814764.db2.gz	UXQUIRAPUHLASC-UHFFFAOYSA-N	-2	1	331.321	-0.332	20	30		EBEDML
C[N-]S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[O-])C[C@@H]2C#N)o1	ZINC000828586474	583943072	/nfs/dbraw/zinc/94/30/72/583943072.db2.gz	RZGMWPXJFCIVPO-QMMMGPOBSA-N	-2	1	342.333	-0.484	20	30		EBEDML
CC(=O)N[C@H](CC(C)C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001573542353	946797407	/nfs/dbraw/zinc/79/74/07/946797407.db2.gz	HSVGWQZZPDPKOS-MRVPVSSYSA-N	-2	1	331.340	-0.049	20	30		EBEDML
CC#CC[C@@H]([N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(=O)[O-]	ZINC000541931421	380037292	/nfs/dbraw/zinc/03/72/92/380037292.db2.gz	XFHVSWCVNUUXDA-MRVPVSSYSA-N	-2	1	330.322	-0.044	20	30		EBEDML
CC(=O)N1CC[C@@](C)(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC001573432114	948185687	/nfs/dbraw/zinc/18/56/87/948185687.db2.gz	DRIPFSDYCINPDL-CYBMUJFWSA-N	-2	1	329.324	-0.342	20	30		EBEDML
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCCCN(CC(=O)[O-])C2=O)o1	ZINC001605612507	973926817	/nfs/dbraw/zinc/92/68/17/973926817.db2.gz	PHDXXDZEBCNTRJ-JTQLQIEISA-N	-2	1	341.345	-0.105	20	30		EBEDML
CNC(=O)c1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cn1	ZINC000736876922	582968206	/nfs/dbraw/zinc/96/82/06/582968206.db2.gz	FLSHCKGLLLFUIA-UHFFFAOYSA-N	-2	1	338.291	-0.532	20	30		EBEDML
C=CCNC(=O)CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000852736828	584215134	/nfs/dbraw/zinc/21/51/34/584215134.db2.gz	OPMHSIOASAINPZ-WPRPVWTQSA-N	-2	1	337.298	-0.115	20	30		EBEDML
COc1cc(/C=N/[O-])ccc1OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001233803842	812346071	/nfs/dbraw/zinc/34/60/71/812346071.db2.gz	SNZKCIOBNWKMMS-JUKMPNDOSA-N	-3	1	341.272	-0.055	20	30		EBEDML
N#Cc1ccc(S(=O)(=O)[N-]CCN2C[C@H](C(=O)[O-])CC2=O)o1	ZINC000287412068	376448810	/nfs/dbraw/zinc/44/88/10/376448810.db2.gz	FJCBTGCJUNZSFN-MRVPVSSYSA-N	-2	1	327.318	-0.637	20	30		EBEDML
N#Cc1[n-]c(NC(=O)CNC(=O)c2cccnc2)nc1-c1nn[n-]n1	ZINC000822815550	583818496	/nfs/dbraw/zinc/81/84/96/583818496.db2.gz	SSPFHYCNKLXLQT-UHFFFAOYSA-N	-2	1	338.291	-0.775	20	30		EBEDML
CCC(=O)N1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000825034598	583854624	/nfs/dbraw/zinc/85/46/24/583854624.db2.gz	MSIZNRBVGMIBIU-SSDOTTSWSA-N	-2	1	329.324	-0.342	20	30		EBEDML
O=S(=O)([O-])C[C@@H](CN1CCOCC1)Oc1nccc(/C=N/[O-])n1	ZINC001226253083	811855949	/nfs/dbraw/zinc/85/59/49/811855949.db2.gz	DPJHFJDATQVGOA-LLUUXILJSA-N	-2	1	346.365	-0.748	20	30		EBEDML
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1	ZINC001227429870	811921446	/nfs/dbraw/zinc/92/14/46/811921446.db2.gz	GSMVMTGWJLAFDO-LURJTMIESA-N	-2	1	346.321	-0.398	20	30		EBEDML
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1nc2c([n-]1)[nH]c(=O)[nH]c2=O	ZINC001227429870	811921451	/nfs/dbraw/zinc/92/14/51/811921451.db2.gz	GSMVMTGWJLAFDO-LURJTMIESA-N	-2	1	346.321	-0.398	20	30		EBEDML
N#Cc1c(O)ccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])c1C#N	ZINC001227623514	811931245	/nfs/dbraw/zinc/93/12/45/811931245.db2.gz	SFJPFMGNBPBWNU-SECBINFHSA-N	-2	1	328.173	-0.489	20	30		EBEDML
N=C(c1nonc1N)N([O-])C(=O)c1ccccc1OP(=O)([O-])[O-]	ZINC001189860616	834202018	/nfs/dbraw/zinc/20/20/18/834202018.db2.gz	LBALJJFPXHAYAD-UHFFFAOYSA-N	-3	1	343.192	-0.020	20	30		EBEDML
CC(C)CC(=O)NCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000820051941	583765356	/nfs/dbraw/zinc/76/53/56/583765356.db2.gz	YMWCJBBBMLDOMO-UHFFFAOYSA-N	-2	1	331.340	-0.048	20	30		EBEDML
Cc1cc(C(=O)N[C@@H]2CCCN(O)C2=O)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000848135248	584152034	/nfs/dbraw/zinc/15/20/34/584152034.db2.gz	BHYPPZDOVKUTOU-SSDOTTSWSA-N	-2	1	333.304	-0.146	20	30		EBEDML
C=CCNC(=O)CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000852736827	584215304	/nfs/dbraw/zinc/21/53/04/584215304.db2.gz	OPMHSIOASAINPZ-WCBMZHEXSA-N	-2	1	337.298	-0.115	20	30		EBEDML
N#Cc1ccc2nc(OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])[nH]c2c1	ZINC001227220030	811910937	/nfs/dbraw/zinc/91/09/37/811910937.db2.gz	OVQSRHWWLLPIQE-HQJQHLMTSA-N	-2	1	333.256	-0.124	20	30		EBEDML
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1nc[n-]c(=O)c1[N+](=O)[O-]	ZINC001228140647	811965124	/nfs/dbraw/zinc/96/51/24/811965124.db2.gz	LQBAYBLVQMEMBT-SSDOTTSWSA-N	-2	1	335.294	-0.072	20	30		EBEDML
CCCCS(=O)(=O)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001570935269	948972650	/nfs/dbraw/zinc/97/26/50/948972650.db2.gz	MXLKWVSLEDAQFE-UHFFFAOYSA-N	-2	1	338.353	-0.385	20	30		EBEDML
COCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)nc1	ZINC000736986864	582979846	/nfs/dbraw/zinc/97/98/46/582979846.db2.gz	QNNXZCNIPMOEFM-SNVBAGLBSA-N	-2	1	329.320	-0.263	20	30		EBEDML
N#CCNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F	ZINC000794839924	583585819	/nfs/dbraw/zinc/58/58/19/583585819.db2.gz	XOCIHUFFFMLNTL-UHFFFAOYSA-N	-2	1	333.272	-0.419	20	30		EBEDML
C#C[C@H](CO)NC(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1	ZINC001588370641	983321112	/nfs/dbraw/zinc/32/11/12/983321112.db2.gz	JLFZJNFQKBMDCO-LLVKDONJSA-N	-2	1	329.312	-0.483	20	30		EBEDML