smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=S)NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000001498368	587679537	/nfs/dbraw/zinc/67/95/37/587679537.db2.gz	SQQIFGFYQVEMBU-UHFFFAOYSA-N	-1	0	229.221	-2.198	20	30		BAEDRM
N#CCCNC(=O)CN1CCO[C@H](C(=O)[O-])C1	ZINC000043704339	599972644	/nfs/dbraw/zinc/97/26/44/599972644.db2.gz	XQIHIIOVVHSBOV-QMMMGPOBSA-N	-1	0	241.247	-1.198	20	30		BAEDRM
N#CCCNC(=O)CN1CCO[C@@H](C(=O)[O-])C1	ZINC000043704340	599972648	/nfs/dbraw/zinc/97/26/48/599972648.db2.gz	XQIHIIOVVHSBOV-MRVPVSSYSA-N	-1	0	241.247	-1.198	20	30		BAEDRM
N#CCNC(=O)CN1CCO[C@H](C(=O)[O-])C1	ZINC000043704386	599928143	/nfs/dbraw/zinc/92/81/43/599928143.db2.gz	CBQRLWXZJVGYFR-ZETCQYMHSA-N	-1	0	227.220	-1.588	20	30		BAEDRM
N#CCNC(=O)CN1CCO[C@@H](C(=O)[O-])C1	ZINC000043704388	599927975	/nfs/dbraw/zinc/92/79/75/599927975.db2.gz	CBQRLWXZJVGYFR-SSDOTTSWSA-N	-1	0	227.220	-1.588	20	30		BAEDRM
C#CCNC(=O)CN1CCO[C@H](C(=O)[O-])C1	ZINC000043704604	599974566	/nfs/dbraw/zinc/97/45/66/599974566.db2.gz	RKDIUPZDZVRJBF-QMMMGPOBSA-N	-1	0	226.232	-1.479	20	30		BAEDRM
C#CCNC(=O)CN1CCO[C@@H](C(=O)[O-])C1	ZINC000043704605	599974602	/nfs/dbraw/zinc/97/46/02/599974602.db2.gz	RKDIUPZDZVRJBF-MRVPVSSYSA-N	-1	0	226.232	-1.479	20	30		BAEDRM
C#CCNC(=O)[C@H](C)N1CCO[C@H](C(=O)[O-])C1	ZINC000043704985	599969562	/nfs/dbraw/zinc/96/95/62/599969562.db2.gz	XULLGKJZYHIJLI-IUCAKERBSA-N	-1	0	240.259	-1.090	20	30		BAEDRM
C#CCNC(=O)[C@@H](C)N1CCO[C@H](C(=O)[O-])C1	ZINC000043704986	599969524	/nfs/dbraw/zinc/96/95/24/599969524.db2.gz	XULLGKJZYHIJLI-BDAKNGLRSA-N	-1	0	240.259	-1.090	20	30		BAEDRM
COCCN(CC(=O)[O-])CC(=O)NCC#N	ZINC000049607358	600446693	/nfs/dbraw/zinc/44/66/93/600446693.db2.gz	DQDPDELIOJUROL-UHFFFAOYSA-N	-1	0	229.236	-1.341	20	30		BAEDRM
C#CCNC(=O)CN(CCOC)CC(=O)[O-]	ZINC000049607434	600446232	/nfs/dbraw/zinc/44/62/32/600446232.db2.gz	HBSHSCHFKZPGHS-UHFFFAOYSA-N	-1	0	228.248	-1.231	20	30		BAEDRM
O=C(CNC(=O)C1CC1)N=C1NCC(=O)N1	ZINC000050223217	344659540	/nfs/dbraw/zinc/65/95/40/344659540.db2.gz	GHDAQBCTLIKRNG-UHFFFAOYSA-N	-1	0	224.220	-1.045	20	30		BAEDRM
C#CCNC(=O)CN1CCOC[C@@H]1C(=O)[O-]	ZINC000083876303	601562253	/nfs/dbraw/zinc/56/22/53/601562253.db2.gz	BUIFEPDBFMEABA-MRVPVSSYSA-N	-1	0	226.232	-1.479	20	30		BAEDRM
C#CCNC(=O)CN1CCOC[C@H]1C(=O)[O-]	ZINC000083876306	601562287	/nfs/dbraw/zinc/56/22/87/601562287.db2.gz	BUIFEPDBFMEABA-QMMMGPOBSA-N	-1	0	226.232	-1.479	20	30		BAEDRM
N#CCNC(=O)CN1CCOC[C@@H]1C(=O)[O-]	ZINC000083876313	601562196	/nfs/dbraw/zinc/56/21/96/601562196.db2.gz	MMMARJKIXSXFPW-SSDOTTSWSA-N	-1	0	227.220	-1.588	20	30		BAEDRM
N#CCNC(=O)CN1CCOC[C@H]1C(=O)[O-]	ZINC000083876316	601562130	/nfs/dbraw/zinc/56/21/30/601562130.db2.gz	MMMARJKIXSXFPW-ZETCQYMHSA-N	-1	0	227.220	-1.588	20	30		BAEDRM
C#CCNS(=O)(=O)N(C)CCC(=O)[O-]	ZINC000084083356	601253065	/nfs/dbraw/zinc/25/30/65/601253065.db2.gz	XJBMEBWCASOSMF-UHFFFAOYSA-N	-1	0	220.250	-1.140	20	30		BAEDRM
C#CCNC(=O)Cn1cc(C(=O)[O-])nn1	ZINC000085444990	601199110	/nfs/dbraw/zinc/19/91/10/601199110.db2.gz	HBAUJZNDXQXBRK-UHFFFAOYSA-N	-1	0	208.177	-1.274	20	30		BAEDRM
C#CCNC(=O)c1cn(CC(=O)[O-])nn1	ZINC000085445023	643751719	/nfs/dbraw/zinc/75/17/19/643751719.db2.gz	WPVIBMKFDWTVDL-UHFFFAOYSA-N	-1	0	208.177	-1.274	20	30		BAEDRM
C#CCN(CC(=O)[O-])S(=O)(=O)CCOC	ZINC000086140240	643923470	/nfs/dbraw/zinc/92/34/70/643923470.db2.gz	NGNWAIGPEFMLSP-UHFFFAOYSA-N	-1	0	235.261	-1.018	20	30		BAEDRM
C#CCN(CC(=O)[O-])S(=O)(=O)N(C)C	ZINC000086140254	643923355	/nfs/dbraw/zinc/92/33/55/643923355.db2.gz	OGNKILLDWMYGGJ-UHFFFAOYSA-N	-1	0	220.250	-1.187	20	30		BAEDRM
CCNC(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC000088304295	356660878	/nfs/dbraw/zinc/66/08/78/356660878.db2.gz	OHTRFZQJSHHHLJ-UHFFFAOYSA-N	-1	0	222.204	-1.043	20	30		BAEDRM
N#CCN(CC#N)C(=O)Cn1cc(C(=O)[O-])nn1	ZINC000090715471	601279746	/nfs/dbraw/zinc/27/97/46/601279746.db2.gz	NYBHBRXZUXDSMK-UHFFFAOYSA-N	-1	0	248.202	-1.148	20	30		BAEDRM
N#CCNC(=O)CN1CCO[C@H](CC(=O)[O-])C1	ZINC000091296456	601459572	/nfs/dbraw/zinc/45/95/72/601459572.db2.gz	ONUROEJDDCMMQH-MRVPVSSYSA-N	-1	0	241.247	-1.198	20	30		BAEDRM
N#CCNC(=O)CN1CCO[C@@H](CC(=O)[O-])C1	ZINC000091296457	601459541	/nfs/dbraw/zinc/45/95/41/601459541.db2.gz	ONUROEJDDCMMQH-QMMMGPOBSA-N	-1	0	241.247	-1.198	20	30		BAEDRM
C#CCNC(=O)CN1CCO[C@H](CC(=O)[O-])C1	ZINC000091296637	601460399	/nfs/dbraw/zinc/46/03/99/601460399.db2.gz	HRQYAMABTIDYLA-SECBINFHSA-N	-1	0	240.259	-1.089	20	30		BAEDRM
C#CCNC(=O)CN1CCO[C@@H](CC(=O)[O-])C1	ZINC000091296638	601460388	/nfs/dbraw/zinc/46/03/88/601460388.db2.gz	HRQYAMABTIDYLA-VIFPVBQESA-N	-1	0	240.259	-1.089	20	30		BAEDRM
N#Cc1cn(CC(=O)NC2CC2)c(=O)[n-]c1=O	ZINC000107883008	369365009	/nfs/dbraw/zinc/36/50/09/369365009.db2.gz	HAWVINRZMHPPSW-UHFFFAOYSA-N	-1	0	234.215	-1.313	20	30		BAEDRM
CCCNC(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC000107884146	369365243	/nfs/dbraw/zinc/36/52/43/369365243.db2.gz	ICADRXDJDUDTRX-UHFFFAOYSA-N	-1	0	236.231	-1.066	20	30		BAEDRM
CC(C)NC(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC000107884215	369365246	/nfs/dbraw/zinc/36/52/46/369365246.db2.gz	SVLMZKSZZJMJPQ-UHFFFAOYSA-N	-1	0	236.231	-1.067	20	30		BAEDRM
C#CC[C@H](NC(=O)[C@@H]1COCCO1)C(=O)[O-]	ZINC000127383219	636494259	/nfs/dbraw/zinc/49/42/59/636494259.db2.gz	JLOXGAJKUZFCDP-YUMQZZPRSA-N	-1	0	227.216	-1.006	20	30		BAEDRM
C#CC[C@@H](NC(=O)[C@@H]1COCCO1)C(=O)[O-]	ZINC000127383425	636494154	/nfs/dbraw/zinc/49/41/54/636494154.db2.gz	JLOXGAJKUZFCDP-SFYZADRCSA-N	-1	0	227.216	-1.006	20	30		BAEDRM
C#CC[C@H](NC(=O)[C@H]1COCCO1)C(=O)[O-]	ZINC000127383624	636494891	/nfs/dbraw/zinc/49/48/91/636494891.db2.gz	JLOXGAJKUZFCDP-JGVFFNPUSA-N	-1	0	227.216	-1.006	20	30		BAEDRM
C#CC[C@@H](NC(=O)[C@H]1COCCO1)C(=O)[O-]	ZINC000127383820	636493763	/nfs/dbraw/zinc/49/37/63/636493763.db2.gz	JLOXGAJKUZFCDP-HTQZYQBOSA-N	-1	0	227.216	-1.006	20	30		BAEDRM
N#Cc1cn(CCNC(=O)C2CC2)c(=O)[n-]c1=O	ZINC000132355521	371797523	/nfs/dbraw/zinc/79/75/23/371797523.db2.gz	WRZDQNLIMAZMOE-UHFFFAOYSA-N	-1	0	248.242	-1.066	20	30		BAEDRM
CCN(C)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC000221306638	344727248	/nfs/dbraw/zinc/72/72/48/344727248.db2.gz	FNRICBDASYBCPB-UHFFFAOYSA-N	-1	0	236.231	-1.113	20	30		BAEDRM
C#CCNC(=O)[C@@H](C)N1CCO[C@@H](C(=O)[O-])C1	ZINC000221710213	592440039	/nfs/dbraw/zinc/44/00/39/592440039.db2.gz	XULLGKJZYHIJLI-RKDXNWHRSA-N	-1	0	240.259	-1.090	20	30		BAEDRM
C#CCNC(=O)[C@H](C)N1CCO[C@@H](C(=O)[O-])C1	ZINC000221710269	592440201	/nfs/dbraw/zinc/44/02/01/592440201.db2.gz	XULLGKJZYHIJLI-DTWKUNHWSA-N	-1	0	240.259	-1.090	20	30		BAEDRM
C=CCNC(=O)CN1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000229084699	600137884	/nfs/dbraw/zinc/13/78/84/600137884.db2.gz	IFQSSKLIZHYORE-SFYZADRCSA-N	-1	0	228.248	-1.192	20	30		BAEDRM
C#CCNC(=O)CN1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000229087722	600140114	/nfs/dbraw/zinc/14/01/14/600140114.db2.gz	MBEBSSRZFHVEJI-SFYZADRCSA-N	-1	0	226.232	-1.744	20	30		BAEDRM
Cn1c(NCC(=O)[O-])c(C#N)c(=O)n(C)c1=O	ZINC000262089393	135278216	/nfs/dbraw/zinc/27/82/16/135278216.db2.gz	GQEIMFWVWHFKEX-UHFFFAOYSA-N	-1	0	238.203	-1.548	20	30		BAEDRM
C#CCNC(=O)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000270360616	387440004	/nfs/dbraw/zinc/44/00/04/387440004.db2.gz	GOMBAPTVPROOOD-UHFFFAOYSA-N	-1	0	237.215	-1.598	20	30		BAEDRM
C=CCS(=O)(=O)CCNC(=O)C(=O)[O-]	ZINC000274198194	136375306	/nfs/dbraw/zinc/37/53/06/136375306.db2.gz	SQVCJTUOWDCTLG-UHFFFAOYSA-N	-1	0	221.234	-1.212	20	30		BAEDRM
C=CCCS(=O)(=O)N[C@@H](CO)C(=O)[O-]	ZINC000274964229	166290376	/nfs/dbraw/zinc/29/03/76/166290376.db2.gz	VJQAGWMVNXUZOV-LURJTMIESA-N	-1	0	223.250	-1.073	20	30		BAEDRM
C=CCCS(=O)(=O)N[C@H](CO)C(=O)[O-]	ZINC000274964273	166290573	/nfs/dbraw/zinc/29/05/73/166290573.db2.gz	VJQAGWMVNXUZOV-ZCFIWIBFSA-N	-1	0	223.250	-1.073	20	30		BAEDRM
C=CCCS(=O)(=O)NC[C@H](O)C(=O)[O-]	ZINC000275255736	166291269	/nfs/dbraw/zinc/29/12/69/166291269.db2.gz	LRMXEYULVXTXHG-LURJTMIESA-N	-1	0	223.250	-1.073	20	30		BAEDRM
C#CCO[N-]C(=O)CN1CCOCC1=O	ZINC000291297925	135645865	/nfs/dbraw/zinc/64/58/65/135645865.db2.gz	QFSBNEKFAUGYAP-UHFFFAOYSA-N	-1	0	212.205	-1.474	20	30		BAEDRM
COC(=O)CNS(=O)(=O)CCC#N	ZINC000308323697	384636814	/nfs/dbraw/zinc/63/68/14/384636814.db2.gz	DCFBEMLMLANZTB-UHFFFAOYSA-N	-1	0	206.223	-1.008	20	30		BAEDRM
CN(CCC#N)S(=O)(=O)NCC(=O)[O-]	ZINC000308542540	536300941	/nfs/dbraw/zinc/30/09/41/536300941.db2.gz	UZDBIKUWLMMACX-UHFFFAOYSA-N	-1	0	221.238	-1.249	20	30		BAEDRM
N#Cc1ncn(CC(=O)NCC(=O)[O-])n1	ZINC000308854203	597266528	/nfs/dbraw/zinc/26/65/28/597266528.db2.gz	PHETYKDMOPJGRS-UHFFFAOYSA-N	-1	0	209.165	-1.649	20	30		BAEDRM
C#CCO[N-]C(=O)[C@@H]1CC(=O)NC(=O)N1	ZINC000308943288	631744631	/nfs/dbraw/zinc/74/46/31/631744631.db2.gz	VKNAZRCOIGEBBW-YFKPBYRVSA-N	-1	0	211.177	-1.735	20	30		BAEDRM
Nc1ncccc1C=Nn1c(=O)[n-][nH]c1=O	ZINC000309497548	632417035	/nfs/dbraw/zinc/41/70/35/632417035.db2.gz	KQLRGIWXYALRIL-UHFFFAOYSA-N	-1	0	220.192	-1.276	20	30		BAEDRM
Nc1ccc(C=Nn2c(=O)[n-][nH]c2=O)cn1	ZINC000309502540	633180926	/nfs/dbraw/zinc/18/09/26/633180926.db2.gz	MCGNUIAXRAXFAP-UHFFFAOYSA-N	-1	0	220.192	-1.276	20	30		BAEDRM
N#Cc1ncn(CC(=O)NCCC(=O)[O-])n1	ZINC000309658184	597266540	/nfs/dbraw/zinc/26/65/40/597266540.db2.gz	AZWPDRLIOVCHEL-UHFFFAOYSA-N	-1	0	223.192	-1.259	20	30		BAEDRM
C[C@@H](NC(=O)Cn1cnc(C#N)n1)C(=O)[O-]	ZINC000309670854	597268875	/nfs/dbraw/zinc/26/88/75/597268875.db2.gz	JUYNRJXLULIJPQ-RXMQYKEDSA-N	-1	0	223.192	-1.261	20	30		BAEDRM
C[C@H](NC(=O)Cn1cnc(C#N)n1)C(=O)[O-]	ZINC000309670855	597310416	/nfs/dbraw/zinc/31/04/16/597310416.db2.gz	JUYNRJXLULIJPQ-YFKPBYRVSA-N	-1	0	223.192	-1.261	20	30		BAEDRM
CN(CC(=O)[O-])C(=O)Cn1cnc(C#N)n1	ZINC000309688765	597265181	/nfs/dbraw/zinc/26/51/81/597265181.db2.gz	OXAQNTMATXYTES-UHFFFAOYSA-N	-1	0	223.192	-1.307	20	30		BAEDRM
C=CCNC(=O)CS(=O)(=O)c1n[nH]c(=O)[n-]1	ZINC000350213685	136356835	/nfs/dbraw/zinc/35/68/35/136356835.db2.gz	ATAJDVFJXRLULX-UHFFFAOYSA-N	-1	0	246.248	-1.414	20	30		BAEDRM
C=C[C@@H](CO)NC(=O)c1cnc([O-])n(C)c1=O	ZINC000356853747	534535719	/nfs/dbraw/zinc/53/57/19/534535719.db2.gz	ZZEQZTHMIBQIMK-LURJTMIESA-N	-1	0	239.231	-1.237	20	30		BAEDRM
C=C[C@H](CO)NC(=O)c1cnc([O-])n(C)c1=O	ZINC000356853749	534682127	/nfs/dbraw/zinc/68/21/27/534682127.db2.gz	ZZEQZTHMIBQIMK-ZCFIWIBFSA-N	-1	0	239.231	-1.237	20	30		BAEDRM
N#CCCN=c1ccc(C(=O)NCCO)n[nH]1	ZINC000362676238	712016497	/nfs/dbraw/zinc/01/64/97/712016497.db2.gz	UUNWTBDTMIEOAK-UHFFFAOYSA-N	-1	0	235.247	-1.054	20	30		BAEDRM
C=CCOCC(=O)NC[C@H](O)C(=O)[O-]	ZINC000379651837	605090369	/nfs/dbraw/zinc/09/03/69/605090369.db2.gz	FYFKNIVWQQIUTC-LURJTMIESA-N	-1	0	203.194	-1.249	20	30		BAEDRM
CNC(=S)NN=Cc1cn(CC(=O)[O-])nn1	ZINC000381458705	710639989	/nfs/dbraw/zinc/63/99/89/710639989.db2.gz	JBHQQVONGNINHB-UHFFFAOYSA-N	-1	0	242.264	-1.210	20	30		BAEDRM
NC(=O)CNC(=S)NN=C1CC(C(=O)[O-])C1	ZINC000382043117	710768606	/nfs/dbraw/zinc/76/86/06/710768606.db2.gz	YGZIKWFXJJTNHW-UHFFFAOYSA-N	-1	0	244.276	-1.214	20	30		BAEDRM
Cn1[n-]nnc1=NCCn1cnc(C#N)n1	ZINC000393796389	343929234	/nfs/dbraw/zinc/92/92/34/343929234.db2.gz	IMKRRECERJUSIY-UHFFFAOYSA-N	-1	0	219.212	-1.793	20	30		BAEDRM
C=CCS(=O)(=O)[N-]C(=O)[C@H]1COCCN1C	ZINC000408225485	344265389	/nfs/dbraw/zinc/26/53/89/344265389.db2.gz	KTFAQVXAJGLEPK-MRVPVSSYSA-N	-1	0	248.304	-1.051	20	30		BAEDRM
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1C	ZINC000408225487	134519984	/nfs/dbraw/zinc/51/99/84/134519984.db2.gz	KTFAQVXAJGLEPK-QMMMGPOBSA-N	-1	0	248.304	-1.051	20	30		BAEDRM
C#CCNC(=O)c1cnc([O-])n(C)c1=O	ZINC000490799115	388254909	/nfs/dbraw/zinc/25/49/09/388254909.db2.gz	BFPALJBVIZLGTN-UHFFFAOYSA-N	-1	0	207.189	-1.151	20	30		BAEDRM
C#CCN(CC#C)CC(=O)Nc1nn[nH]n1	ZINC000491738989	388316763	/nfs/dbraw/zinc/31/67/63/388316763.db2.gz	TUJYVPXXZFVDAI-UHFFFAOYSA-N	-1	0	218.220	-1.293	20	30		BAEDRM
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)OC	ZINC000494486071	526978653	/nfs/dbraw/zinc/97/86/53/526978653.db2.gz	OUUYMGHLZZLPGP-UHFFFAOYSA-N	-1	0	236.249	-1.026	20	30		BAEDRM
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	ZINC000497124612	383995153	/nfs/dbraw/zinc/99/51/53/383995153.db2.gz	DCELDFZDNCYGAZ-UHFFFAOYSA-N	-1	0	248.260	-1.188	20	30		BAEDRM
CC#CCS(=O)(=O)[N-]C(=O)CNC(=O)OC	ZINC000497230549	384897201	/nfs/dbraw/zinc/89/72/01/384897201.db2.gz	XRCLQZBKKJYRBD-UHFFFAOYSA-N	-1	0	248.260	-1.188	20	30		BAEDRM
N#Cc1c[n-]c(=O)n(C[C@H]2CCCNC2=O)c1=O	ZINC000515844142	388651475	/nfs/dbraw/zinc/65/14/75/388651475.db2.gz	QFOCCULKKMVLAX-SSDOTTSWSA-N	-1	0	248.242	-1.066	20	30		BAEDRM
N#Cc1c[n-]c(=O)n(C[C@@H]2CCCNC2=O)c1=O	ZINC000515844143	388651872	/nfs/dbraw/zinc/65/18/72/388651872.db2.gz	QFOCCULKKMVLAX-ZETCQYMHSA-N	-1	0	248.242	-1.066	20	30		BAEDRM
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C=CCCS(=O)(=O)NC[C@@H](O)C(=O)[O-]	ZINC000582677103	357360164	/nfs/dbraw/zinc/36/01/64/357360164.db2.gz	LRMXEYULVXTXHG-ZCFIWIBFSA-N	-1	0	223.250	-1.073	20	30		BAEDRM
Cc1n[nH]c(C(=O)NCC(=O)NCC#N)c1[O-]	ZINC000588077269	346629591	/nfs/dbraw/zinc/62/95/91/346629591.db2.gz	XPPKVJWUOLCBMO-UHFFFAOYSA-N	-1	0	237.219	-1.207	20	30		BAEDRM
COC(=O)Cn1c(=O)[n-]cc(C#N)c1=O	ZINC000592354376	347767313	/nfs/dbraw/zinc/76/73/13/347767313.db2.gz	FUCSOYSOCZSDSB-UHFFFAOYSA-N	-1	0	209.161	-1.419	20	30		BAEDRM
CC(C)NC(=O)Cn1c(=O)[n-]cc(C#N)c1=O	ZINC000592354947	388157384	/nfs/dbraw/zinc/15/73/84/388157384.db2.gz	DFJVZZSKUKSFBI-UHFFFAOYSA-N	-1	0	236.231	-1.067	20	30		BAEDRM
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COC(=O)CN(CC#N)C(=O)CNC(=O)[O-]	ZINC000737606169	585037209	/nfs/dbraw/zinc/03/72/09/585037209.db2.gz	WNUZLEUIFXDZPX-UHFFFAOYSA-N	-1	0	229.192	-1.221	20	30		BAEDRM
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CNS(=O)(=O)CCCN(CC#N)CC(=O)[O-]	ZINC000831028844	587583292	/nfs/dbraw/zinc/58/32/92/587583292.db2.gz	BHXFPJRSNYIBJH-UHFFFAOYSA-N	-1	0	249.292	-1.164	20	30		BAEDRM
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COC(=O)CNC(=O)CN(CC#N)CC(=O)[O-]	ZINC000831174837	587589029	/nfs/dbraw/zinc/58/90/29/587589029.db2.gz	AJZLGSDARFBLRS-UHFFFAOYSA-N	-1	0	243.219	-1.814	20	30		BAEDRM
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COC[C@H](O)CN(CC#N)CC(=O)[O-]	ZINC000831660393	587624887	/nfs/dbraw/zinc/62/48/87/587624887.db2.gz	GTRHXUUAKSXSNW-SSDOTTSWSA-N	-1	0	202.210	-1.096	20	30		BAEDRM
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C=CCO[N-]C(=O)CN1CCN(C)C(=O)C1	ZINC000837048064	587851095	/nfs/dbraw/zinc/85/10/95/587851095.db2.gz	JZXIZGUXEDPCMS-UHFFFAOYSA-N	-1	0	227.264	-1.006	20	30		BAEDRM
O=C1[N-]C(=O)C(=NNC23CC(C2)C3)C(=O)N1	ZINC000842543593	584902648	/nfs/dbraw/zinc/90/26/48/584902648.db2.gz	KDYOKQFJMNMCEO-UHFFFAOYSA-N	-1	0	222.204	-1.150	20	30		BAEDRM
CON(C)C(=O)Cn1c(=O)[n-]cc(C#N)c1=O	ZINC000842618190	588046421	/nfs/dbraw/zinc/04/64/21/588046421.db2.gz	WOETZDGXBWXGLD-UHFFFAOYSA-N	-1	0	238.203	-1.572	20	30		BAEDRM
CC#CC[C@H](CO)NC(=O)c1cc(=O)[nH][n-]1	ZINC000844118558	712606110	/nfs/dbraw/zinc/60/61/10/712606110.db2.gz	PXXWALWSAAKFPP-SSDOTTSWSA-N	-1	0	223.232	-1.247	20	30		BAEDRM
CC#CC[C@@H](CO)NC(=O)c1cc(=O)[nH][n-]1	ZINC000844118559	712606123	/nfs/dbraw/zinc/60/61/23/712606123.db2.gz	PXXWALWSAAKFPP-ZETCQYMHSA-N	-1	0	223.232	-1.247	20	30		BAEDRM
C#CCO[N-]C(=O)[C@H]1CCN(C)S1(=O)=O	ZINC000844144826	588170411	/nfs/dbraw/zinc/17/04/11/588170411.db2.gz	UZFIPLRURHCCNM-SSDOTTSWSA-N	-1	0	232.261	-1.299	20	30		BAEDRM
C#CCO[N-]C(=O)[C@@H]1CCN(C)S1(=O)=O	ZINC000844144827	588170578	/nfs/dbraw/zinc/17/05/78/588170578.db2.gz	UZFIPLRURHCCNM-ZETCQYMHSA-N	-1	0	232.261	-1.299	20	30		BAEDRM
C#CC[C@H]1NC(=O)N(CC(=O)[N-]OCC)C1=O	ZINC000844737728	588215450	/nfs/dbraw/zinc/21/54/50/588215450.db2.gz	JRBFBQWABDZHEN-SSDOTTSWSA-N	-1	0	239.231	-1.002	20	30		BAEDRM
C#CC[C@@H]1NC(=O)N(CC(=O)[N-]OCC)C1=O	ZINC000844737729	588215430	/nfs/dbraw/zinc/21/54/30/588215430.db2.gz	JRBFBQWABDZHEN-ZETCQYMHSA-N	-1	0	239.231	-1.002	20	30		BAEDRM
C#CCCS(=O)(=O)NCC(=O)[N-]OCC	ZINC000846003536	582642546	/nfs/dbraw/zinc/64/25/46/582642546.db2.gz	XKGNMOKXUIZQBB-UHFFFAOYSA-N	-1	0	234.277	-1.003	20	30		BAEDRM
C=C(C)CO[N-]C(=O)C(=O)NCC(=O)N(C)C	ZINC000846146872	588258836	/nfs/dbraw/zinc/25/88/36/588258836.db2.gz	LXHFMTAPLNITBM-UHFFFAOYSA-N	-1	0	243.263	-1.185	20	30		BAEDRM
C=C[C@@H](C)O[N-]C(=O)C(=O)NCC(=O)N(C)C	ZINC000846155181	588258870	/nfs/dbraw/zinc/25/88/70/588258870.db2.gz	VJHGTHJGIYDXHL-SSDOTTSWSA-N	-1	0	243.263	-1.187	20	30		BAEDRM
C=C[C@H](C)O[N-]C(=O)C(=O)NCC(=O)N(C)C	ZINC000846155182	588258645	/nfs/dbraw/zinc/25/86/45/588258645.db2.gz	VJHGTHJGIYDXHL-ZETCQYMHSA-N	-1	0	243.263	-1.187	20	30		BAEDRM
C=CCO[N-]C(=O)[C@@H]1CCS(=O)(=O)N1	ZINC000846250327	588262921	/nfs/dbraw/zinc/26/29/21/588262921.db2.gz	YVPDQXXVGDTXIF-LURJTMIESA-N	-1	0	220.250	-1.088	20	30		BAEDRM
C=CCO[N-]C(=O)[C@H]1CCS(=O)(=O)N1	ZINC000846250328	588262780	/nfs/dbraw/zinc/26/27/80/588262780.db2.gz	YVPDQXXVGDTXIF-ZCFIWIBFSA-N	-1	0	220.250	-1.088	20	30		BAEDRM
CCO[N-]C(=O)CNC(=O)C=NOC	ZINC000846492109	588268086	/nfs/dbraw/zinc/26/80/86/588268086.db2.gz	VXJLIDJIFVODFD-UHFFFAOYSA-N	-1	0	203.198	-1.198	20	30		BAEDRM
C=C(C)CO[N-]C(=O)CNS(=O)(=O)NC	ZINC000846533693	588270591	/nfs/dbraw/zinc/27/05/91/588270591.db2.gz	KYJHQDKFVBFJBX-UHFFFAOYSA-N	-1	0	237.281	-1.336	20	30		BAEDRM
C=C(C)CO[N-]C(=O)CNC(=O)CNC(C)=O	ZINC000846539025	588272437	/nfs/dbraw/zinc/27/24/37/588272437.db2.gz	BIYTXZUTBGKYPX-UHFFFAOYSA-N	-1	0	243.263	-1.137	20	30		BAEDRM
C=C[C@@H](C)O[N-]C(=O)CNC(=O)CNC(C)=O	ZINC000846551008	588275683	/nfs/dbraw/zinc/27/56/83/588275683.db2.gz	SBTZDFAEDHGIOZ-SSDOTTSWSA-N	-1	0	243.263	-1.139	20	30		BAEDRM
C=C[C@H](C)O[N-]C(=O)CNC(=O)CNC(C)=O	ZINC000846551010	582658864	/nfs/dbraw/zinc/65/88/64/582658864.db2.gz	SBTZDFAEDHGIOZ-ZETCQYMHSA-N	-1	0	243.263	-1.139	20	30		BAEDRM
C=C[C@H](C)O[N-]C(=O)CNS(=O)(=O)NC	ZINC000846552345	588275990	/nfs/dbraw/zinc/27/59/90/588275990.db2.gz	FYPFKJBPZVMSRR-LURJTMIESA-N	-1	0	237.281	-1.338	20	30		BAEDRM
C=C[C@@H](C)O[N-]C(=O)CNS(=O)(=O)NC	ZINC000846552346	588276111	/nfs/dbraw/zinc/27/61/11/588276111.db2.gz	FYPFKJBPZVMSRR-ZCFIWIBFSA-N	-1	0	237.281	-1.338	20	30		BAEDRM
C=C[C@H](C)O[N-]C(=O)Cn1cnc(C(N)=O)n1	ZINC000846554576	588276492	/nfs/dbraw/zinc/27/64/92/588276492.db2.gz	LZTHAUKAZWUNQN-LURJTMIESA-N	-1	0	239.235	-1.001	20	30		BAEDRM
C=C[C@@H](C)O[N-]C(=O)Cn1cnc(C(N)=O)n1	ZINC000846554577	588276499	/nfs/dbraw/zinc/27/64/99/588276499.db2.gz	LZTHAUKAZWUNQN-ZCFIWIBFSA-N	-1	0	239.235	-1.001	20	30		BAEDRM
C#CCO[N-]C(=O)CNS(=O)(=O)NC	ZINC000846653739	588281280	/nfs/dbraw/zinc/28/12/80/588281280.db2.gz	SQONZWGWDPQJOL-UHFFFAOYSA-N	-1	0	221.238	-2.279	20	30		BAEDRM
C=CCO[N-]C(=O)CNS(=O)(=O)NC	ZINC000846655454	588281169	/nfs/dbraw/zinc/28/11/69/588281169.db2.gz	PUYTUELFDDWVNK-UHFFFAOYSA-N	-1	0	223.254	-1.726	20	30		BAEDRM
C#CCN1C(=O)C[C@H](NCc2nnn[n-]2)C1=O	ZINC000846702278	588283696	/nfs/dbraw/zinc/28/36/96/588283696.db2.gz	MBDQOCAOTGKANM-LURJTMIESA-N	-1	0	234.219	-1.950	20	30		BAEDRM
C#CCN1C(=O)C[C@@H](NCc2nnn[n-]2)C1=O	ZINC000846702302	588283751	/nfs/dbraw/zinc/28/37/51/588283751.db2.gz	MBDQOCAOTGKANM-ZCFIWIBFSA-N	-1	0	234.219	-1.950	20	30		BAEDRM
O=C(N[C@@H]1CCCN(O)C1=O)c1cc(=O)[nH][n-]1	ZINC000848138040	588360795	/nfs/dbraw/zinc/36/07/95/588360795.db2.gz	JAFICJGEZURKHT-RXMQYKEDSA-N	-1	0	240.219	-1.641	20	30		BAEDRM
O=C(N[C@H]1CCCN(O)C1=O)c1cc(=O)[nH][n-]1	ZINC000848138041	588360499	/nfs/dbraw/zinc/36/04/99/588360499.db2.gz	JAFICJGEZURKHT-YFKPBYRVSA-N	-1	0	240.219	-1.641	20	30		BAEDRM
C#CCO[N-]C(=O)Cn1nc(C)n(C)c1=O	ZINC000848385816	588376086	/nfs/dbraw/zinc/37/60/86/588376086.db2.gz	YGMWLIXERGKDTP-UHFFFAOYSA-N	-1	0	224.220	-1.429	20	30		BAEDRM
C#CCNC(=O)CN(C)Cc1n[n-]c(=O)o1	ZINC000852192554	588670856	/nfs/dbraw/zinc/67/08/56/588670856.db2.gz	VFVOWPOAHWXUAJ-UHFFFAOYSA-N	-1	0	224.220	-1.044	20	30		BAEDRM
C=C[C@H](CO)NC(=O)NCC(=O)[N-]OCC	ZINC000852399752	588680543	/nfs/dbraw/zinc/68/05/43/588680543.db2.gz	SOERIUQROZSYMO-SSDOTTSWSA-N	-1	0	231.252	-1.100	20	30		BAEDRM
C#CC[C@@H](CO)NC(=O)c1cc(=O)[nH][n-]1	ZINC000854545335	588792795	/nfs/dbraw/zinc/79/27/95/588792795.db2.gz	GKWNGKHQCDICQO-LURJTMIESA-N	-1	0	209.205	-1.637	20	30		BAEDRM
C#CC[C@H](CO)NC(=O)c1cc(=O)[nH][n-]1	ZINC000854545336	588792836	/nfs/dbraw/zinc/79/28/36/588792836.db2.gz	GKWNGKHQCDICQO-ZCFIWIBFSA-N	-1	0	209.205	-1.637	20	30		BAEDRM
C#CCO[C@H](C)C(=O)Nn1c(=O)[n-][nH]c1=O	ZINC000854609865	588797228	/nfs/dbraw/zinc/79/72/28/588797228.db2.gz	WQCONBXNHIOMJB-RXMQYKEDSA-N	-1	0	226.192	-1.202	20	30		BAEDRM
C#CCO[C@@H](C)C(=O)Nn1c(=O)[n-][nH]c1=O	ZINC000854609866	588797160	/nfs/dbraw/zinc/79/71/60/588797160.db2.gz	WQCONBXNHIOMJB-YFKPBYRVSA-N	-1	0	226.192	-1.202	20	30		BAEDRM
C=CCOCC(=O)Nn1c(=O)[n-][nH]c1=O	ZINC000854610204	588797035	/nfs/dbraw/zinc/79/70/35/588797035.db2.gz	CXEGKQZQCPVPJD-UHFFFAOYSA-N	-1	0	214.181	-1.038	20	30		BAEDRM
C=C[C@@](C)(O)C(=O)Nn1c(=O)[n-][nH]c1=O	ZINC000854612257	588797373	/nfs/dbraw/zinc/79/73/73/588797373.db2.gz	LAAMJRBYMXLEOQ-SSDOTTSWSA-N	-1	0	214.181	-1.304	20	30		BAEDRM
C=C[C@](C)(O)C(=O)Nn1c(=O)[n-][nH]c1=O	ZINC000854612260	588797241	/nfs/dbraw/zinc/79/72/41/588797241.db2.gz	LAAMJRBYMXLEOQ-ZETCQYMHSA-N	-1	0	214.181	-1.304	20	30		BAEDRM
C#CCOCCC(=O)Nn1c(=O)[n-][nH]c1=O	ZINC000854613111	588796933	/nfs/dbraw/zinc/79/69/33/588796933.db2.gz	OLTWIYPZMGOGET-UHFFFAOYSA-N	-1	0	226.192	-1.201	20	30		BAEDRM
C#C[C@@H](CO)NC(=O)c1cnc([O-])n(C)c1=O	ZINC000854773348	588807350	/nfs/dbraw/zinc/80/73/50/588807350.db2.gz	IGUURWJXBXVYIB-LURJTMIESA-N	-1	0	237.215	-1.790	20	30		BAEDRM
C#C[C@H](CO)NC(=O)c1cnc([O-])n(C)c1=O	ZINC000854773352	588807352	/nfs/dbraw/zinc/80/73/52/588807352.db2.gz	IGUURWJXBXVYIB-ZCFIWIBFSA-N	-1	0	237.215	-1.790	20	30		BAEDRM
C#C[C@@H](CO)NC(=O)c1cc(=O)n(C)[n-]1	ZINC000854777623	588808575	/nfs/dbraw/zinc/80/85/75/588808575.db2.gz	HIHMWTBILASCOR-LURJTMIESA-N	-1	0	209.205	-1.150	20	30		BAEDRM
C#C[C@H](CO)NC(=O)c1cc(=O)n(C)[n-]1	ZINC000854777624	588808470	/nfs/dbraw/zinc/80/84/70/588808470.db2.gz	HIHMWTBILASCOR-ZCFIWIBFSA-N	-1	0	209.205	-1.150	20	30		BAEDRM
C=CCO[N-]C(=O)CNS(=O)(=O)N(C)C	ZINC000854852766	588813505	/nfs/dbraw/zinc/81/35/05/588813505.db2.gz	RXSXGSWZJQOQKY-UHFFFAOYSA-N	-1	0	237.281	-1.384	20	30		BAEDRM
C=CCO[N-]C(=O)[C@@H]1CC(=O)NC(=O)N1	ZINC000854853178	588813271	/nfs/dbraw/zinc/81/32/71/588813271.db2.gz	YVBQZICLUBGPMT-YFKPBYRVSA-N	-1	0	213.193	-1.182	20	30		BAEDRM
C=C[C@H](O)C(=O)NCC(=O)[N-]OCC	ZINC000855023653	588820638	/nfs/dbraw/zinc/82/06/38/588820638.db2.gz	FPNADHXZRXIHPX-LURJTMIESA-N	-1	0	202.210	-1.283	20	30		BAEDRM
C=C[C@@H](O)C(=O)NCC(=O)[N-]OCC	ZINC000855023654	588820706	/nfs/dbraw/zinc/82/07/06/588820706.db2.gz	FPNADHXZRXIHPX-ZCFIWIBFSA-N	-1	0	202.210	-1.283	20	30		BAEDRM
C#CCO[N-]C(=O)CN1C(=O)NC(=O)C1(C)C	ZINC000855602904	588841293	/nfs/dbraw/zinc/84/12/93/588841293.db2.gz	FQSQXHNEBYBBBG-UHFFFAOYSA-N	-1	0	239.231	-1.002	20	30		BAEDRM
C#CCO[N-]C(=O)[C@H](O)CC(=O)OCC	ZINC000855606154	583108412	/nfs/dbraw/zinc/10/84/12/583108412.db2.gz	AAAJDYGUXWFDPI-SSDOTTSWSA-N	-1	0	215.205	-1.019	20	30		BAEDRM
C#CCO[N-]C(=O)[C@@H](O)CC(=O)OCC	ZINC000855606155	583108489	/nfs/dbraw/zinc/10/84/89/583108489.db2.gz	AAAJDYGUXWFDPI-ZETCQYMHSA-N	-1	0	215.205	-1.019	20	30		BAEDRM
C#CCO[N-]C(=O)CN(C)S(=O)(=O)N(C)C	ZINC000855606394	588841305	/nfs/dbraw/zinc/84/13/05/588841305.db2.gz	GWIRBCFPXBJKDB-UHFFFAOYSA-N	-1	0	249.292	-1.594	20	30		BAEDRM
C#CCO[N-]C(=O)[C@@H](C)NS(=O)(=O)CC	ZINC000855606653	588841729	/nfs/dbraw/zinc/84/17/29/588841729.db2.gz	MOZZVNBURGJDFE-SSDOTTSWSA-N	-1	0	234.277	-1.005	20	30		BAEDRM
C#CCO[N-]C(=O)[C@H](C)NS(=O)(=O)CC	ZINC000855606654	588841739	/nfs/dbraw/zinc/84/17/39/588841739.db2.gz	MOZZVNBURGJDFE-ZETCQYMHSA-N	-1	0	234.277	-1.005	20	30		BAEDRM
C#CCO[N-]C(=O)[C@@H]1CCN=C2C1=NNN2C	ZINC000855606703	588841516	/nfs/dbraw/zinc/84/15/16/588841516.db2.gz	OEMGTLQTODNPHK-SSDOTTSWSA-N	-1	0	235.247	-1.108	20	30		BAEDRM
C#CCO[N-]C(=O)[C@H]1CCN=C2C1=NNN2C	ZINC000855606704	588841550	/nfs/dbraw/zinc/84/15/50/588841550.db2.gz	OEMGTLQTODNPHK-ZETCQYMHSA-N	-1	0	235.247	-1.108	20	30		BAEDRM
C#CCO[N-]C(=O)C1(n2cnnn2)CC1	ZINC000855606803	588841778	/nfs/dbraw/zinc/84/17/78/588841778.db2.gz	QAIIVWJJXNBDBZ-UHFFFAOYSA-N	-1	0	207.193	-1.157	20	30		BAEDRM
C#CCO[N-]C(=O)Cn1cc(C(=O)OC)nn1	ZINC000855607174	588841684	/nfs/dbraw/zinc/84/16/84/588841684.db2.gz	XVMRXCZCRYJMQC-UHFFFAOYSA-N	-1	0	238.203	-1.254	20	30		BAEDRM
C#CCO[N-]C(=O)C1=NN(CCO)C(=O)CC1	ZINC000855607215	583108639	/nfs/dbraw/zinc/10/86/39/583108639.db2.gz	ZIRYDMQUESXLCC-UHFFFAOYSA-N	-1	0	239.231	-1.362	20	30		BAEDRM
C=CCCO[N-]C(=O)CNC(=O)CNC(C)=O	ZINC000856030368	588856187	/nfs/dbraw/zinc/85/61/87/588856187.db2.gz	DJCNKHYHNGHSQD-UHFFFAOYSA-N	-1	0	243.263	-1.137	20	30		BAEDRM
C=CCCO[N-]C(=O)CNS(=O)(=O)NC	ZINC000856034224	583114063	/nfs/dbraw/zinc/11/40/63/583114063.db2.gz	CCEVGFAKDMAJHX-UHFFFAOYSA-N	-1	0	237.281	-1.336	20	30		BAEDRM
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	ZINC000860631067	589111519	/nfs/dbraw/zinc/11/15/19/589111519.db2.gz	NCEFCWWZFQXSMF-YFKPBYRVSA-N	-1	0	234.233	-1.273	20	30		BAEDRM
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	ZINC000860721284	589115900	/nfs/dbraw/zinc/11/59/00/589115900.db2.gz	BYCUUXWEFSJKDZ-LURJTMIESA-N	-1	0	246.244	-1.436	20	30		BAEDRM
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	ZINC000860722147	589116611	/nfs/dbraw/zinc/11/66/11/589116611.db2.gz	SKKGLTVNKADDKK-LURJTMIESA-N	-1	0	246.244	-1.436	20	30		BAEDRM
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	ZINC000860753348	589118400	/nfs/dbraw/zinc/11/84/00/589118400.db2.gz	WOBXOAKEWGICHR-YFKPBYRVSA-N	-1	0	247.232	-1.546	20	30		BAEDRM
C#CCO[C@@H](C)C(=O)NCc1nnn[n-]1	ZINC000865709050	589457728	/nfs/dbraw/zinc/45/77/28/589457728.db2.gz	MJVPGWZMLGSHCK-LURJTMIESA-N	-1	0	209.209	-1.146	20	30		BAEDRM
C#CCO[C@H](C)C(=O)NCc1nnn[n-]1	ZINC000865709051	589457657	/nfs/dbraw/zinc/45/76/57/589457657.db2.gz	MJVPGWZMLGSHCK-ZCFIWIBFSA-N	-1	0	209.209	-1.146	20	30		BAEDRM
C#CCN1CCN(C(=O)CCc2nnn[n-]2)CC1	ZINC000865795534	589462009	/nfs/dbraw/zinc/46/20/09/589462009.db2.gz	JFJFWYPLRHBJMG-UHFFFAOYSA-N	-1	0	248.290	-1.090	20	30		BAEDRM
C#C[C@@H]1COCCN1C(=O)CCc1nnn[n-]1	ZINC000868852387	589579324	/nfs/dbraw/zinc/57/93/24/589579324.db2.gz	IVCAHJUBHFBROC-MRVPVSSYSA-N	-1	0	235.247	-1.007	20	30		BAEDRM
C#C[C@H]1COCCN1C(=O)CCc1nnn[n-]1	ZINC000868852388	589579371	/nfs/dbraw/zinc/57/93/71/589579371.db2.gz	IVCAHJUBHFBROC-QMMMGPOBSA-N	-1	0	235.247	-1.007	20	30		BAEDRM
C#CCO[N-]C(=O)C1CS(=O)(=O)C1	ZINC000869252008	589594321	/nfs/dbraw/zinc/59/43/21/589594321.db2.gz	AFRFEIAYXGDOAS-UHFFFAOYSA-N	-1	0	203.219	-1.288	20	30		BAEDRM
C#CC[C@H](NS(=O)(=O)NC)C(=O)OC	ZINC000882250505	591321229	/nfs/dbraw/zinc/32/12/29/591321229.db2.gz	CPQWBNRUCOBPGO-LURJTMIESA-N	-1	0	220.250	-1.395	20	30		BAEDRM
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