smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1cc(CN=Nc2ccccc2)[nH]c(=O)[n-]1	ZINC000017419160	342924962	/nfs/dbraw/zinc/92/49/62/342924962.db2.gz	NCVGVHHCANFQMT-KPKJPENVSA-N	-1	3	230.227	0.922	40	30		BCEBHM
CSCC[C@@H](NCCC#N)C(=O)[O-]	ZINC000006259715	346646679	/nfs/dbraw/zinc/64/66/79/346646679.db2.gz	LHCHRAHJOLPBDV-SSDOTTSWSA-N	-1	3	202.279	0.696	40	30		BCEBHM
CCOc1ccccc1C=NN1CC(=O)[N-]C1=O	ZINC000008216715	350127755	/nfs/dbraw/zinc/12/77/55/350127755.db2.gz	YUDJMXSBOJNOIZ-NTUHNPAUSA-N	-1	3	247.254	0.971	40	30		BCEBHM
O=C(CCc1nc2ccccc2[nH]c1=O)N[O-]	ZINC000038436174	350314715	/nfs/dbraw/zinc/31/47/15/350314715.db2.gz	UKOPUNUBDZRVND-UHFFFAOYSA-N	-1	3	233.227	0.361	40	30		BCEBHM
[O-]c1c(O)cc(/C=N/n2cnnc2)cc1O	ZINC000685937549	538763919	/nfs/dbraw/zinc/76/39/19/538763919.db2.gz	JWXGDHWRGBSZAW-KGVSQERTSA-N	-1	3	220.188	0.277	40	30		BCEBHM
COc1ccccc1C=NN1CC(=O)[N-]C1=O	ZINC000008216726	368408020	/nfs/dbraw/zinc/40/80/20/368408020.db2.gz	XPAPBRZXSKNDLT-WUXMJOGZSA-N	-1	3	233.227	0.581	40	30		BCEBHM
C=CC[N-]S(=O)(=O)c1c(C)noc1C	ZINC000070223568	383896614	/nfs/dbraw/zinc/89/66/14/383896614.db2.gz	ZWLOBODRHCRPOU-UHFFFAOYSA-N	-1	3	216.262	0.756	40	30		BCEBHM
COC(=O)[C@]([S-])(NC(C)=O)C(C)C	ZINC000005497104	385031740	/nfs/dbraw/zinc/03/17/40/385031740.db2.gz	LVYAFYAHQSISSZ-QMMMGPOBSA-N	-1	3	205.279	0.578	40	30		BCEBHM
C=CCNC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000083259258	388653698	/nfs/dbraw/zinc/65/36/98/388653698.db2.gz	RNFLOGZMOGZOCD-MRVPVSSYSA-N	-1	3	244.291	0.740	40	30		BCEBHM
COc1cc(OC)c(/C(N)=N/[O-])c(OC)c1	ZINC000002547495	175006367	/nfs/dbraw/zinc/00/63/67/175006367.db2.gz	UNOQFLQUIFKRIJ-UHFFFAOYSA-N	-1	3	226.232	0.807	40	30		BCEBHM
C=CCNC(=O)Cc1c(C)nc(C)[n-]c1=O	ZINC000019937369	166373847	/nfs/dbraw/zinc/37/38/47/166373847.db2.gz	AWNOQOULEWVMPZ-UHFFFAOYSA-N	-1	3	221.260	0.231	40	30		BCEBHM
C=CCNC(=S)Nc1nnc(SC)[n-]1	ZINC000016248689	166397401	/nfs/dbraw/zinc/39/74/01/166397401.db2.gz	VFVWXHRGXHGCLH-UHFFFAOYSA-N	-1	3	229.334	0.999	40	30		BCEBHM
C=CCNC(=S)Nc1nc(SC)n[n-]1	ZINC000016248689	166397403	/nfs/dbraw/zinc/39/74/03/166397403.db2.gz	VFVWXHRGXHGCLH-UHFFFAOYSA-N	-1	3	229.334	0.999	40	30		BCEBHM
C=CCNC(=S)Nc1n[n-]c(SC)n1	ZINC000016248689	166397406	/nfs/dbraw/zinc/39/74/06/166397406.db2.gz	VFVWXHRGXHGCLH-UHFFFAOYSA-N	-1	3	229.334	0.999	40	30		BCEBHM
COCNC(=S)NN=Cc1ccc([O-])cn1	ZINC000056649785	384915731	/nfs/dbraw/zinc/91/57/31/384915731.db2.gz	PLRWTPCVVPOLHK-QCDXTXTGSA-N	-1	3	240.288	0.600	40	30		BCEBHM
O=C(CCCn1nnc2ccccc2c1=O)N[O-]	ZINC000217604021	388377569	/nfs/dbraw/zinc/37/75/69/388377569.db2.gz	CIOWCKVOVKUTEC-UHFFFAOYSA-N	-1	3	248.242	0.077	40	30		BCEBHM
NNC(=S)NN=Cc1ccccc1[O-]	ZINC000254744043	388859808	/nfs/dbraw/zinc/85/98/08/388859808.db2.gz	LRSQWVZCUZSCNC-UHFFFAOYSA-N	-1	3	210.262	0.064	40	30		BCEBHM
C=CCc1c(C)nc(N2CCN(C)CC2)[n-]c1=O	ZINC000013611843	132243626	/nfs/dbraw/zinc/24/36/26/132243626.db2.gz	HUOGCAWMJNXGMW-UHFFFAOYSA-N	-1	3	248.330	0.559	40	30		BCEBHM
CC[C@H](C(=O)N[O-])n1cnc2ccccc2c1=O	ZINC000217603635	171230194	/nfs/dbraw/zinc/23/01/94/171230194.db2.gz	YFLSEWXXVYLCAQ-SNVBAGLBSA-N	-1	3	247.254	0.853	40	30		BCEBHM
CCC[C@]1(C=NNC(N)=S)NC(=O)[N-]C1=O	ZINC000017284504	342922868	/nfs/dbraw/zinc/92/28/68/342922868.db2.gz	VOPANECWRSPKBK-YXSUAUNDSA-N	-1	3	243.292	0.024	40	30		BCEBHM
CCN1CCC[C@H]1Cn1cc(C#N)c(=O)[n-]c1=O	ZINC000094342862	343785176	/nfs/dbraw/zinc/78/51/76/343785176.db2.gz	SMBJETLFGWKAHL-JTQLQIEISA-N	-1	3	248.286	0.305	40	30		BCEBHM
CC(C)(C)OC(=O)C#CCNCC(=O)[O-]	ZINC000040448665	187304136	/nfs/dbraw/zinc/30/41/36/187304136.db2.gz	UVVFJKGHPHHPBR-UHFFFAOYSA-N	-1	3	213.233	0.006	40	30		BCEBHM
CC(C)C(=O)[N-]C(=S)N=C1NCCS1	ZINC000021596335	350016163	/nfs/dbraw/zinc/01/61/63/350016163.db2.gz	APYVJNORZOMRCL-UHFFFAOYSA-N	-1	3	231.346	0.736	40	30		BCEBHM
O=C[C@]1(CCc2ccccc2)NC(=O)[N-]C1=O	ZINC000002044122	383945948	/nfs/dbraw/zinc/94/59/48/383945948.db2.gz	KSRNDLKFDMNJSF-LBPRGKRZSA-N	-1	3	232.239	0.396	40	30		BCEBHM
N=C(N)NN=Cc1ccccc1C(=O)[O-]	ZINC000008616051	181187485	/nfs/dbraw/zinc/18/74/85/181187485.db2.gz	MBABGJMLUJPQED-XGICHPGQSA-N	-1	3	206.205	0.202	40	30		BCEBHM
NC(=N[N+](=O)[O-])NN=Cc1ccccc1[O-]	ZINC000017024893	181197826	/nfs/dbraw/zinc/19/78/26/181197826.db2.gz	AGNKXHXWYBJEIB-YHYXMXQVSA-N	-1	3	223.192	0.032	40	30		BCEBHM
Cc1[nH]c(=O)[n-]c(=O)c1C=NNc1ccccc1	ZINC000004170879	368046219	/nfs/dbraw/zinc/04/62/19/368046219.db2.gz	HMVVHKZUMKUSTC-NTUHNPAUSA-N	-1	3	244.254	0.818	40	30		BCEBHM
CS(=O)(=O)C1(/C(N)=N/[O-])CCCCC1	ZINC000096524310	385274824	/nfs/dbraw/zinc/27/48/24/385274824.db2.gz	QPFNJNMRYIYYJI-UHFFFAOYSA-N	-1	3	220.294	0.480	40	30		BCEBHM
COC(=O)c1ccccc1[N-]N=C(C#N)C(N)=O	ZINC000100435738	173898087	/nfs/dbraw/zinc/89/80/87/173898087.db2.gz	GPDGSGCJLSVADY-ASLCJXLESA-N	-1	3	246.226	0.934	40	30		BCEBHM
COc1ccc(C=Nc2c[nH]c(=O)[n-]c2=O)cc1	ZINC000018024367	175048859	/nfs/dbraw/zinc/04/88/59/175048859.db2.gz	ANGFKQHVLDOLCZ-AWNIVKPZSA-N	-1	3	245.238	0.822	40	30		BCEBHM
C#Cc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1	ZINC000409431860	343823037	/nfs/dbraw/zinc/82/30/37/343823037.db2.gz	LMDLPAUGKCNDRG-VIFPVBQESA-N	-1	3	200.197	0.548	40	30		BCEBHM
C/C(=N/NC(N)=S)c1ccccc1[O-]	ZINC000100481004	187630851	/nfs/dbraw/zinc/63/08/51/187630851.db2.gz	LXYOGTSBYWAKMS-WDZFZDKYSA-N	-1	3	209.274	0.949	40	30		BCEBHM
CCCCC[C@@]1(C=O)C(=O)[N-]C(=O)N1C	ZINC000002041860	168742004	/nfs/dbraw/zinc/74/20/04/168742004.db2.gz	FBCWCFINBMETSS-SNVBAGLBSA-N	-1	3	212.249	0.686	40	30		BCEBHM
N=C(N)NN=Cc1cc(Cl)ccc1[O-]	ZINC000064585757	181187401	/nfs/dbraw/zinc/18/74/01/181187401.db2.gz	JHAWOOHRWJYHGO-QCDXTXTGSA-N	-1	3	212.640	0.863	40	30		BCEBHM
O=C[C@]1(c2ccc(Cl)cc2)NC(=O)[N-]C1=O	ZINC000001690513	383922931	/nfs/dbraw/zinc/92/29/31/383922931.db2.gz	WYOWXQKJLGEZFV-SNVBAGLBSA-N	-1	3	238.630	0.574	40	30		BCEBHM
Nc1nnnn1/N=C/c1cc(Cl)ccc1[O-]	ZINC000000314285	384044769	/nfs/dbraw/zinc/04/47/69/384044769.db2.gz	WCGJNCYZQXYLMQ-NYYWCZLTSA-N	-1	3	238.638	0.497	40	30		BCEBHM
CN1c2ccccc2[C@@H]2O[C@@]23C(=O)[N-]C(=O)N=C13	ZINC000005486879	132317594	/nfs/dbraw/zinc/31/75/94/132317594.db2.gz	QCOGKNRWYKTGHU-UFBFGSQYSA-N	-1	3	243.222	0.595	40	30		BCEBHM
CCc1n[nH]c(=O)n1N=Cc1ccccc1[O-]	ZINC000005837125	342770545	/nfs/dbraw/zinc/77/05/45/342770545.db2.gz	SIGSHOBINRFVAZ-GHXNOFRVSA-N	-1	3	232.243	0.722	40	30		BCEBHM
CC(=O)[N-]C(=S)N=C1NCCS1	ZINC000021596511	343015772	/nfs/dbraw/zinc/01/57/72/343015772.db2.gz	VQZHWXDRLMIWQL-UHFFFAOYSA-N	-1	3	203.292	0.100	40	30		BCEBHM
CSCC[C@H](NCCC#N)C(=O)[O-]	ZINC000001733667	346471115	/nfs/dbraw/zinc/47/11/15/346471115.db2.gz	LHCHRAHJOLPBDV-ZETCQYMHSA-N	-1	3	202.279	0.696	40	30		BCEBHM
N#CC1(C#N)C(=C([O-])c2ccccc2)[C@@H]1C(N)=O	ZINC000015109864	181028010	/nfs/dbraw/zinc/02/80/10/181028010.db2.gz	JJZLMAVDIQQSTE-VHSXEESVSA-N	-1	3	239.234	0.634	40	30		BCEBHM
O=C([N-]O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000006024063	182280597	/nfs/dbraw/zinc/28/05/97/182280597.db2.gz	BOQFHWZNJQRUIQ-UHFFFAOYSA-N	-1	3	227.132	0.622	40	30		BCEBHM
COC(=O)c1ccccc1[N-]N=C(C#N)C(N)=O	ZINC000100435734	384641705	/nfs/dbraw/zinc/64/17/05/384641705.db2.gz	GPDGSGCJLSVADY-SOLLPLKKSA-N	-1	3	246.226	0.934	40	30		BCEBHM
O=c1[n-]c(=O)c(N=Cc2cccs2)c[nH]1	ZINC000101580669	386538801	/nfs/dbraw/zinc/53/88/01/386538801.db2.gz	SPJIUYJWLKONCH-ONNFQVAWSA-N	-1	3	221.241	0.875	40	30		BCEBHM
C#CCSc1nc2nc[nH]c(=O)c2[n-]1	ZINC000006360337	166204065	/nfs/dbraw/zinc/20/40/65/166204065.db2.gz	LUZILWSKQRVYPH-UHFFFAOYSA-N	-1	3	206.230	0.372	40	30		BCEBHM
COc1ccc(/C(CN)=N/[O-])c(OC)c1	ZINC000012357101	175046353	/nfs/dbraw/zinc/04/63/53/175046353.db2.gz	CVBIGZYAWCTXLH-FMIVXFBMSA-N	-1	3	210.233	0.841	40	30		BCEBHM
Cn1c2ccc(/C=N\[O-])cc2n(C)c1=O	ZINC000001510634	398274733	/nfs/dbraw/zinc/27/47/33/398274733.db2.gz	LPGXTTGNWQVFJM-WDZFZDKYSA-N	-1	3	205.217	0.685	40	30		BCEBHM
COCNC(=S)NN=Cc1ccc([O-])cn1	ZINC000006385260	187248360	/nfs/dbraw/zinc/24/83/60/187248360.db2.gz	PLRWTPCVVPOLHK-UUILKARUSA-N	-1	3	240.288	0.600	40	30		BCEBHM
O=c1nncc(NN=Cc2ccc(F)cc2)[n-]1	ZINC000003946749	183009807	/nfs/dbraw/zinc/00/98/07/183009807.db2.gz	MDWHUEHSMLGGRY-LFYBBSHMSA-N	-1	3	233.206	0.750	40	30		BCEBHM
COC(=O)c1ccccc1[N-]N=C(C#N)C(N)=O	ZINC000100435732	384641013	/nfs/dbraw/zinc/64/10/13/384641013.db2.gz	GPDGSGCJLSVADY-FZPGPQOYSA-N	-1	3	246.226	0.934	40	30		BCEBHM
CCOC(=O)[C@@H]1c2ccncc2N([O-])C1=O	ZINC000002032495	170279233	/nfs/dbraw/zinc/27/92/33/170279233.db2.gz	GFSDETNVNNQEAA-MRVPVSSYSA-N	-1	3	222.200	0.464	40	30		BCEBHM
CCCCCC[C@]1(C=O)NC(=O)[N-]C1=O	ZINC000004429726	520136009	/nfs/dbraw/zinc/13/60/09/520136009.db2.gz	OOJQRWBFKKUZIU-SNVBAGLBSA-N	-1	3	212.249	0.734	40	30		BCEBHM
COC(=O)c1c([O-])cc(=O)n2c1CCCC2	ZINC000252496782	522898003	/nfs/dbraw/zinc/89/80/03/522898003.db2.gz	PRRMBJXLZGDQLD-UHFFFAOYSA-N	-1	3	223.228	0.399	40	30		BCEBHM
O=C1CN(/N=C/c2ccccc2)C(=O)[N-]1	ZINC000000334335	342683635	/nfs/dbraw/zinc/68/36/35/342683635.db2.gz	PEVLAELZNUZRPV-IZZDOVSWSA-N	-1	3	203.201	0.572	40	30	in-vitro	BCEBHM
COc1ccc(OC/C(N)=N\[O-])cc1OC	ZINC000216459883	350000958	/nfs/dbraw/zinc/00/09/58/350000958.db2.gz	RWMFUEMMWMITHD-UHFFFAOYSA-N	-1	3	226.232	0.829	40	30		BCEBHM
O=C(N[O-])c1nc(N2CCCC2)ncc1Cl	ZINC000217599202	182280492	/nfs/dbraw/zinc/28/04/92/182280492.db2.gz	RCWLJSQKTRKPKM-UHFFFAOYSA-N	-1	3	242.666	0.849	40	30		BCEBHM
O=C(N[O-])c1coc2ccccc2c1=O	ZINC000005497599	182280896	/nfs/dbraw/zinc/28/08/96/182280896.db2.gz	GOMPBCAIKGIQAK-UHFFFAOYSA-N	-1	3	205.169	0.912	40	30		BCEBHM
O=C[C@@]1(c2ccc(Cl)cc2)NC(=O)[N-]C1=O	ZINC000002044127	383946953	/nfs/dbraw/zinc/94/69/53/383946953.db2.gz	WYOWXQKJLGEZFV-JTQLQIEISA-N	-1	3	238.630	0.574	40	30		BCEBHM
CC(CO)(CO)/N=C/c1ccccc1[O-]	ZINC000018168831	384321370	/nfs/dbraw/zinc/32/13/70/384321370.db2.gz	CHBRCMBNFDMGKE-WUXMJOGZSA-N	-1	3	209.245	0.554	40	30		BCEBHM
C[C@@]12CO[C@@]3(C(=O)N[O-])/C(=N\O)[C@@H]1CC[C@@]23C	ZINC000217594302	385886918	/nfs/dbraw/zinc/88/69/18/385886918.db2.gz	VTWGCEQOZFIAIK-DYNUOCHHSA-N	-1	3	240.259	0.527	40	30		BCEBHM
Cc1cc(C(=O)N[O-])nn1Cn1cccn1	ZINC000062701450	398046329	/nfs/dbraw/zinc/04/63/29/398046329.db2.gz	BJULCWDLDFWCHR-UHFFFAOYSA-N	-1	3	221.220	0.013	40	30		BCEBHM
CC1=CN(N=Cc2cccnc2)C([O-])=NN1	ZINC000002382745	168122407	/nfs/dbraw/zinc/12/24/07/168122407.db2.gz	KLRLWLPIIINPBY-WUXMJOGZSA-N	-1	3	217.232	0.807	40	30		BCEBHM
CC1=CN(N=Cc2cccnc2)C(=O)[N-]N1	ZINC000002382745	168122409	/nfs/dbraw/zinc/12/24/09/168122409.db2.gz	KLRLWLPIIINPBY-WUXMJOGZSA-N	-1	3	217.232	0.807	40	30		BCEBHM
O=c1[n-]c(=O)c(C=NNc2ccccc2)c[nH]1	ZINC000016951996	342917920	/nfs/dbraw/zinc/91/79/20/342917920.db2.gz	KUCAEENKTLDCGM-NTUHNPAUSA-N	-1	3	230.227	0.509	40	30		BCEBHM
COC(=O)[C@@]([S-])(NC(C)=O)C(C)C	ZINC000017064438	347230108	/nfs/dbraw/zinc/23/01/08/347230108.db2.gz	LVYAFYAHQSISSZ-MRVPVSSYSA-N	-1	3	205.279	0.578	40	30		BCEBHM
Cc1ccc(C=Nc2c(N)[nH]c(=O)[n-]c2=O)cc1	ZINC000004651295	188102374	/nfs/dbraw/zinc/10/23/74/188102374.db2.gz	RFWZXVHRURITHJ-MKMNVTDBSA-N	-1	3	244.254	0.704	40	30		BCEBHM
CCO/N=C(/C(=O)N[O-])c1ccccc1	ZINC000017005415	188107288	/nfs/dbraw/zinc/10/72/88/188107288.db2.gz	NALZVKGQDPNFMD-FMIVXFBMSA-N	-1	3	208.217	0.933	40	30		BCEBHM
N#CC1(C#N)C(=C([O-])c2ccccc2)[C@H]1C(N)=O	ZINC000015109866	181027843	/nfs/dbraw/zinc/02/78/43/181027843.db2.gz	JJZLMAVDIQQSTE-ZJUUUORDSA-N	-1	3	239.234	0.634	40	30		BCEBHM
NNC(=S)N/N=C\c1ccccc1[O-]	ZINC000056635800	384915604	/nfs/dbraw/zinc/91/56/04/384915604.db2.gz	LRSQWVZCUZSCNC-YHYXMXQVSA-N	-1	3	210.262	0.064	40	30		BCEBHM
CC[C@@H](C(=O)N[O-])n1cnc2ccccc2c1=O	ZINC000217603719	388377661	/nfs/dbraw/zinc/37/76/61/388377661.db2.gz	YFLSEWXXVYLCAQ-JTQLQIEISA-N	-1	3	247.254	0.853	40	30		BCEBHM
C[N+]([O-])=C1C[C@@H](C(=O)[O-])Oc2ccc(F)cc21	ZINC000217604765	388377674	/nfs/dbraw/zinc/37/76/74/388377674.db2.gz	MLGMSSVNCPMTJX-XNFYSYIQSA-N	-1	3	239.202	0.991	40	30		BCEBHM
C[N+]([O-])=C1C[C@H](C(=O)[O-])Oc2ccc(F)cc21	ZINC000217604692	256841392	/nfs/dbraw/zinc/84/13/92/256841392.db2.gz	MLGMSSVNCPMTJX-SEEODLKFSA-N	-1	3	239.202	0.991	40	30		BCEBHM
C=CCNc1occ([O-])c1C(=O)OCC	ZINC000001623997	166396536	/nfs/dbraw/zinc/39/65/36/166396536.db2.gz	COKVLPODFGKMDZ-UHFFFAOYSA-N	-1	3	211.217	0.136	40	30		BCEBHM
CCOC(=O)[C@H]1c2ccncc2N([O-])C1=O	ZINC000100404338	170257087	/nfs/dbraw/zinc/25/70/87/170257087.db2.gz	GFSDETNVNNQEAA-QMMMGPOBSA-N	-1	3	222.200	0.464	40	30		BCEBHM
COc1ccc(/C(CN)=N/[O-])cc1OC	ZINC000012357100	175046463	/nfs/dbraw/zinc/04/64/63/175046463.db2.gz	SFFMJPMEDLTPBT-XYOKQWHBSA-N	-1	3	210.233	0.841	40	30		BCEBHM
C=CCc1cccc(C=NNC(N)N=O)c1[O-]	ZINC000005813470	342770281	/nfs/dbraw/zinc/77/02/81/342770281.db2.gz	VVKDCAGLNBNUSB-QPEQYQDCSA-N	-1	3	234.259	0.958	40	30		BCEBHM
Cn1c2ccc(/C=N/[O-])cc2n(C)c1=O	ZINC000108596110	398330551	/nfs/dbraw/zinc/33/05/51/398330551.db2.gz	LPGXTTGNWQVFJM-IZZDOVSWSA-N	-1	3	205.217	0.685	40	30		BCEBHM
Cc1ccc(NC(=O)CC(=O)N[O-])cc1	ZINC000022130251	343041015	/nfs/dbraw/zinc/04/10/15/343041015.db2.gz	VHNVQPPINOACNR-UHFFFAOYSA-N	-1	3	208.217	0.829	40	30		BCEBHM
CCN([O-])C(=O)c1ccccc1C(N)=O	ZINC000026893564	350289868	/nfs/dbraw/zinc/28/98/68/350289868.db2.gz	ASNRHVVRDOBFAH-UHFFFAOYSA-N	-1	3	208.217	0.637	40	30		BCEBHM
N#Cc1ccc([C@H]2NC(=O)[N-]C2=O)cc1	ZINC000060392911	181131566	/nfs/dbraw/zinc/13/15/66/181131566.db2.gz	GHNRMCDLJSFZLW-MRVPVSSYSA-N	-1	3	201.185	0.439	40	30		BCEBHM
COc1cc(CC(=O)N[O-])cc(OC)c1OC	ZINC000005007921	363384763	/nfs/dbraw/zinc/38/47/63/363384763.db2.gz	INFZLXMDXXPQGA-UHFFFAOYSA-N	-1	3	241.243	0.760	40	30		BCEBHM
COc1ccc(NC(=O)C(=O)N[O-])c(OC)c1	ZINC000005497374	363393557	/nfs/dbraw/zinc/39/35/57/363393557.db2.gz	BGLNFZFSWSKTGA-UHFFFAOYSA-N	-1	3	240.215	0.148	40	30		BCEBHM
O=C(CC(=O)Nc1ccc(F)cc1)N[O-]	ZINC000022130369	384736905	/nfs/dbraw/zinc/73/69/05/384736905.db2.gz	LNGDOASAUVKQMT-UHFFFAOYSA-N	-1	3	212.180	0.660	40	30		BCEBHM
C[C@H](/C(=N/[O-])c1cccc(N)c1)S(C)(=O)=O	ZINC000096524488	385275103	/nfs/dbraw/zinc/27/51/03/385275103.db2.gz	GJRCZSSNMAJDGX-NNWJWWOGSA-N	-1	3	242.300	0.880	40	30		BCEBHM
O=C(CCCn1cnc2ccccc2c1=O)N[O-]	ZINC000217603515	388377890	/nfs/dbraw/zinc/37/78/90/388377890.db2.gz	HQOJAPKBPGQXLG-UHFFFAOYSA-N	-1	3	247.254	0.682	40	30		BCEBHM
CN1c2ccccc2[C@H]2O[C@]23C(=O)[N-]C(=O)N=C13	ZINC000005486880	132317745	/nfs/dbraw/zinc/31/77/45/132317745.db2.gz	QCOGKNRWYKTGHU-PRHODGIISA-N	-1	3	243.222	0.595	40	30		BCEBHM
COC(=O)c1ccccc1[N-]N=C(C#N)C(N)=O	ZINC000100435736	173897854	/nfs/dbraw/zinc/89/78/54/173897854.db2.gz	GPDGSGCJLSVADY-IRUFBXEESA-N	-1	3	246.226	0.934	40	30		BCEBHM
CCc1n[nH]c(=O)n1N=Cc1ccccc1[O-]	ZINC000001650826	342707012	/nfs/dbraw/zinc/70/70/12/342707012.db2.gz	SIGSHOBINRFVAZ-KPKJPENVSA-N	-1	3	232.243	0.722	40	30		BCEBHM
Cc1nc(N)[n-]c(=O)c1CCCCC#N	ZINC000017039875	342919771	/nfs/dbraw/zinc/91/97/71/342919771.db2.gz	JNYJDRVEZDPXBS-UHFFFAOYSA-N	-1	3	206.249	0.897	40	30		BCEBHM
CCN1CCC[C@@H]1Cn1cc(C#N)c(=O)[n-]c1=O	ZINC000094342861	356843323	/nfs/dbraw/zinc/84/33/23/356843323.db2.gz	SMBJETLFGWKAHL-SNVBAGLBSA-N	-1	3	248.286	0.305	40	30		BCEBHM
NC(=S)N/N=C\c1ccc(O)cc1[O-]	ZINC000056635929	181318384	/nfs/dbraw/zinc/31/83/84/181318384.db2.gz	DZTQPWJXTVXKJK-WMZJFQQLSA-N	-1	3	211.246	0.265	40	30		BCEBHM
O=C(CSc1ncc(Cl)cn1)N[O-]	ZINC000217598786	182010263	/nfs/dbraw/zinc/01/02/63/182010263.db2.gz	SCVNVGKMHMJWPT-UHFFFAOYSA-N	-1	3	219.653	0.728	40	30		BCEBHM
O=C[C@@]1(CCc2ccccc2)NC(=O)[N-]C1=O	ZINC000001690522	383923305	/nfs/dbraw/zinc/92/33/05/383923305.db2.gz	KSRNDLKFDMNJSF-GFCCVEGCSA-N	-1	3	232.239	0.396	40	30		BCEBHM
CS(=O)(=O)C1(/C(N)=N/[O-])CCCC1	ZINC000096524309	385275706	/nfs/dbraw/zinc/27/57/06/385275706.db2.gz	RAKNPSFMAPAGOY-UHFFFAOYSA-N	-1	3	206.267	0.090	40	30		BCEBHM
C=CC[N-]S(=O)(=O)c1cnc(N)s1	ZINC000396171453	411852835	/nfs/dbraw/zinc/85/28/35/411852835.db2.gz	LNWYQFPEOORBTK-UHFFFAOYSA-N	-1	3	219.291	0.190	40	30		BCEBHM
COc1ccc(C=NN2CC(=O)[N-]C2=O)cc1	ZINC000008216481	175049131	/nfs/dbraw/zinc/04/91/31/175049131.db2.gz	FGIWCDRBKHRAMM-WUXMJOGZSA-N	-1	3	233.227	0.581	40	30		BCEBHM
C=CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000034458408	188082120	/nfs/dbraw/zinc/08/21/20/188082120.db2.gz	RNFLOGZMOGZOCD-QMMMGPOBSA-N	-1	3	244.291	0.740	40	30		BCEBHM
N#CC1(C#N)C(=C([O-])c2ccccc2)[C@@H]1C(N)=O	ZINC000015109869	181027695	/nfs/dbraw/zinc/02/76/95/181027695.db2.gz	JJZLMAVDIQQSTE-NXEZZACHSA-N	-1	3	239.234	0.634	40	30		BCEBHM
N=C(N)NN=Cc1cc(Cl)ccc1[O-]	ZINC000001692407	181187604	/nfs/dbraw/zinc/18/76/04/181187604.db2.gz	JHAWOOHRWJYHGO-UUILKARUSA-N	-1	3	212.640	0.863	40	30		BCEBHM
COc1cc(/C=N/[O-])ccc1OCC(N)=O	ZINC000005720250	359660755	/nfs/dbraw/zinc/66/07/55/359660755.db2.gz	LDRZHBLKKDMXFW-LFYBBSHMSA-N	-1	3	224.216	0.367	40	30		BCEBHM
Nc1[nH]c(=O)[n-]c(=O)c1N=Cc1ccccc1	ZINC000017380840	181663367	/nfs/dbraw/zinc/66/33/67/181663367.db2.gz	AOMWJLMARVDUEP-MLPAPPSSSA-N	-1	3	230.227	0.396	40	30		BCEBHM
O=C(Cc1cc(=O)[nH]c2ccccc12)N[O-]	ZINC000217596290	182032492	/nfs/dbraw/zinc/03/24/92/182032492.db2.gz	KVOCEFXHHSVIPB-UHFFFAOYSA-N	-1	3	218.212	0.576	40	30		BCEBHM
O=C(Cn1cnc(Cl)c1Cl)N[O-]	ZINC000033374251	182070862	/nfs/dbraw/zinc/07/08/62/182070862.db2.gz	IEDYEGGRRQZQDT-UHFFFAOYSA-N	-1	3	210.020	0.695	40	30		BCEBHM
O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)[N-]1	ZINC000253533390	182762335	/nfs/dbraw/zinc/76/23/35/182762335.db2.gz	NXFQHRVNIOXGAQ-UHFFFAOYSA-N	-1	3	238.159	0.074	40	30	investigational	BCEBHM
CCCNc1occ([O-])c1C(=O)OCC	ZINC000001624003	169255330	/nfs/dbraw/zinc/25/53/30/169255330.db2.gz	WYGKJNWUWMHBLG-UHFFFAOYSA-N	-1	3	213.233	0.360	40	30		BCEBHM
CCCCNc1occ([O-])c1C(=O)OCC	ZINC000001622425	383915431	/nfs/dbraw/zinc/91/54/31/383915431.db2.gz	WBHCTAQTSYOENR-UHFFFAOYSA-N	-1	3	227.260	0.750	40	30		BCEBHM
N#CC1(C#N)C(=C([O-])c2ccccc2)[C@H]1C(N)=O	ZINC000015109861	181028001	/nfs/dbraw/zinc/02/80/01/181028001.db2.gz	JJZLMAVDIQQSTE-UWVGGRQHSA-N	-1	3	239.234	0.634	40	30		BCEBHM
N=C(N)NN=Cc1ccccc1C(=O)[O-]	ZINC000001693047	181187664	/nfs/dbraw/zinc/18/76/64/181187664.db2.gz	MBABGJMLUJPQED-LFYBBSHMSA-N	-1	3	206.205	0.202	40	30		BCEBHM
N=C(N)NN=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000008622341	181188460	/nfs/dbraw/zinc/18/84/60/181188460.db2.gz	CDJNPLQGLNAZGX-WCIBSUBMSA-N	-1	3	223.192	0.117	40	30		BCEBHM
C[C@@H](/C(=N/[O-])c1cccc(N)c1)S(C)(=O)=O	ZINC000096524487	385275369	/nfs/dbraw/zinc/27/53/69/385275369.db2.gz	GJRCZSSNMAJDGX-PCWSUNNMSA-N	-1	3	242.300	0.880	40	30		BCEBHM
CCCCCC[C@@]1(C=O)NC(=O)[N-]C1=O	ZINC000001602414	342705429	/nfs/dbraw/zinc/70/54/29/342705429.db2.gz	OOJQRWBFKKUZIU-JTQLQIEISA-N	-1	3	212.249	0.734	40	30		BCEBHM
O=c1cc(CN=Nc2ccccc2)[nH]c(=O)[n-]1	ZINC000017419157	342924874	/nfs/dbraw/zinc/92/48/74/342924874.db2.gz	NCVGVHHCANFQMT-GHXNOFRVSA-N	-1	3	230.227	0.922	40	30		BCEBHM
O=C1CSC(=N/N=C\c2ccc[nH]2)[N-]1	ZINC000408980412	346357422	/nfs/dbraw/zinc/35/74/22/346357422.db2.gz	WLAKDXBCGLZVNP-WMZJFQQLSA-N	-1	3	208.246	0.568	40	30		BCEBHM
N=C(N)NN=C1C=Cc2ccccc2/C1=N/[O-]	ZINC000225622053	181188644	/nfs/dbraw/zinc/18/86/44/181188644.db2.gz	GMQVTJQOXVRGRG-KKNNLYGJSA-N	-1	3	229.243	0.731	40	30		BCEBHM
CCO/N=C(\C(=O)N[O-])c1ccccc1	ZINC000005007935	384094726	/nfs/dbraw/zinc/09/47/26/384094726.db2.gz	NALZVKGQDPNFMD-XFXZXTDPSA-N	-1	3	208.217	0.933	40	30		BCEBHM
CNc1cccnc1C=NNC(=N)[S-]	ZINC000013756686	384371414	/nfs/dbraw/zinc/37/14/14/384371414.db2.gz	PRSZSMVFSUELRT-LFYBBSHMSA-N	-1	3	209.278	0.702	40	30		BCEBHM
C=C(Cl)CC1(CC)C(=O)[N-]C(=O)NC1=O	ZINC000001752188	386650219	/nfs/dbraw/zinc/65/02/19/386650219.db2.gz	YBUUPJSPNYEPJN-UHFFFAOYSA-N	-1	3	230.651	0.891	40	30		BCEBHM
N#Cc1ccc(N2CCNCC2)cc1C(=O)[O-]	ZINC000169805446	387870958	/nfs/dbraw/zinc/87/09/58/387870958.db2.gz	LZHCVDAIVVQLAF-UHFFFAOYSA-N	-1	3	231.255	0.666	40	30		BCEBHM
COc1ccc(NC(=O)CC(=O)N[O-])cc1	ZINC000022130368	175141091	/nfs/dbraw/zinc/14/10/91/175141091.db2.gz	PUOUYURQTTTZPI-UHFFFAOYSA-N	-1	3	224.216	0.529	40	30		BCEBHM
O=c1[n-]c(=O)c(C=NNc2ccccc2)c[nH]1	ZINC000072952710	398189885	/nfs/dbraw/zinc/18/98/85/398189885.db2.gz	KUCAEENKTLDCGM-QPEQYQDCSA-N	-1	3	230.227	0.509	40	30		BCEBHM
CCCCC[C@]1(C=O)C(=O)[N-]C(=O)N1C	ZINC000001634256	342706659	/nfs/dbraw/zinc/70/66/59/342706659.db2.gz	FBCWCFINBMETSS-JTQLQIEISA-N	-1	3	212.249	0.686	40	30		BCEBHM
C#Cc1ccc([C@H]2NC(=O)[N-]C2=O)cc1	ZINC000409431858	343822910	/nfs/dbraw/zinc/82/29/10/343822910.db2.gz	LMDLPAUGKCNDRG-SECBINFHSA-N	-1	3	200.197	0.548	40	30		BCEBHM
N#CCc1ccc(Nc2cc(=O)[n-]c(=O)[nH]2)cc1	ZINC000001750729	188454913	/nfs/dbraw/zinc/45/49/13/188454913.db2.gz	ATAUOEILKJRSGQ-UHFFFAOYSA-N	-1	3	242.238	0.873	40	30		BCEBHM
[O-]c1ccc(/C=N/n2cncn2)c(O)c1	ZINC000004737984	183267922	/nfs/dbraw/zinc/26/79/22/183267922.db2.gz	NPLQTZHEMFLBAA-NYYWCZLTSA-N	-1	3	204.189	0.572	40	30		BCEBHM
[O-]c1cc(O)ccc1/C=N/n1cncn1	ZINC000004737984	183267926	/nfs/dbraw/zinc/26/79/26/183267926.db2.gz	NPLQTZHEMFLBAA-NYYWCZLTSA-N	-1	3	204.189	0.572	40	30		BCEBHM
CC(=O)C(=NNc1ccccc1)C(=O)N[O-]	ZINC000005283354	384108520	/nfs/dbraw/zinc/10/85/20/384108520.db2.gz	PPQZVOUJGLUZJD-XFXZXTDPSA-N	-1	3	221.216	0.549	40	30		BCEBHM
CS(=O)(=O)C/C(=N/[O-])c1ccccc1	ZINC000096524433	385273504	/nfs/dbraw/zinc/27/35/04/385273504.db2.gz	PUCDMROZMLSOMH-KTKRTIGZSA-N	-1	3	213.258	0.910	40	30		BCEBHM
CCOC(=O)c1c([O-])coc1NC(C)(C)C	ZINC000001617105	170191141	/nfs/dbraw/zinc/19/11/41/170191141.db2.gz	YACKVMYEZPROBR-UHFFFAOYSA-N	-1	3	227.260	0.749	40	30		BCEBHM
C=CCc1cccc(C=NN/C(N)=N/O)c1[O-]	ZINC000005601138	188102921	/nfs/dbraw/zinc/10/29/21/188102921.db2.gz	VVKDCAGLNBNUSB-NTUHNPAUSA-N	-1	3	234.259	0.748	40	30		BCEBHM
N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001601618	188453950	/nfs/dbraw/zinc/45/39/50/188453950.db2.gz	JGVOTJVGVQNJIS-NSHDSACASA-N	-1	3	234.255	0.891	40	30		BCEBHM
N#Cc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1	ZINC000060392912	181130027	/nfs/dbraw/zinc/13/00/27/181130027.db2.gz	GHNRMCDLJSFZLW-QMMMGPOBSA-N	-1	3	201.185	0.439	40	30		BCEBHM
NC(=S)N/N=C\c1cccc(O)c1[O-]	ZINC000056649906	181318651	/nfs/dbraw/zinc/31/86/51/181318651.db2.gz	BBAULBCUTURIMD-WMZJFQQLSA-N	-1	3	211.246	0.265	40	30		BCEBHM
[O-]c1cc(O)ccc1/C=N\n1cncn1	ZINC000000248292	183267107	/nfs/dbraw/zinc/26/71/07/183267107.db2.gz	NPLQTZHEMFLBAA-WCIBSUBMSA-N	-1	3	204.189	0.572	40	30		BCEBHM
N#CCCN[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000006512401	384156525	/nfs/dbraw/zinc/15/65/25/384156525.db2.gz	JGVOTJVGVQNJIS-LLVKDONJSA-N	-1	3	234.255	0.891	40	30		BCEBHM
[O-]c1cc(O)ccc1C=Nn1cncn1	ZINC000254501279	388850602	/nfs/dbraw/zinc/85/06/02/388850602.db2.gz	NPLQTZHEMFLBAA-UHFFFAOYSA-N	-1	3	204.189	0.572	40	30		BCEBHM
COc1ccc(C=NNc2cnnc(=O)[n-]2)cc1	ZINC000003946755	175049309	/nfs/dbraw/zinc/04/93/09/175049309.db2.gz	HOFCOAXYNKGVRX-WUXMJOGZSA-N	-1	3	245.242	0.620	40	30		BCEBHM