smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1CN(CC(=O)NNC(=O)c2cccc(Cl)c2)C[C@H]1C(=O)[O-]	ZINC000828438120	601513261	/nfs/dbraw/zinc/51/32/61/601513261.db2.gz	COIDGLBCXUVENL-JOYOIKCWSA-N	-1	1	339.779	0.754	20	50		ECGDMM
CC(C)(C)C(=O)NNC(=O)CN(C1CC1)C1CCN(C(=O)[O-])CC1	ZINC000823754953	603556287	/nfs/dbraw/zinc/55/62/87/603556287.db2.gz	VBJRLYQGGPKLNS-UHFFFAOYSA-N	-1	1	340.424	0.787	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@H](N(C)C(=O)[O-])C1	ZINC000830834988	604076657	/nfs/dbraw/zinc/07/66/57/604076657.db2.gz	UWRQTKDLCVKEPR-QMMMGPOBSA-N	-1	1	327.366	0.490	20	50		ECGDMM
CC(=NNC(=O)[C@@H](C)CN1CCOCC1)[C@@H]1CCCCN1C(=O)[O-]	ZINC000823528194	604086969	/nfs/dbraw/zinc/08/69/69/604086969.db2.gz	QUHSOYOVWBJONO-JSGCOSHPSA-N	-1	1	340.424	0.979	20	50		ECGDMM
C[C@H](CN(CC(=O)NNC(=O)c1cccc(C#N)c1)C1CC1)C(=O)[O-]	ZINC000833516734	604607525	/nfs/dbraw/zinc/60/75/25/604607525.db2.gz	VADPENNOYBDULX-LLVKDONJSA-N	-1	1	344.371	0.504	20	50		ECGDMM
C[C@@H](C[N@H+](CC(=O)N[N-]C(=O)c1cccs1)C1CC1)C(=O)[O-]	ZINC000833516715	605240086	/nfs/dbraw/zinc/24/00/86/605240086.db2.gz	UNTRNMQVRJPKGR-VIFPVBQESA-N	-1	1	325.390	0.694	20	50		ECGDMM
C[C@@H](C[N@@H+](CC(=O)N[N-]C(=O)c1cccs1)C1CC1)C(=O)[O-]	ZINC000833516715	605240087	/nfs/dbraw/zinc/24/00/87/605240087.db2.gz	UNTRNMQVRJPKGR-VIFPVBQESA-N	-1	1	325.390	0.694	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)CN(C(=O)[O-])C2CC2)[nH]c1C	ZINC000833861151	605440835	/nfs/dbraw/zinc/44/08/35/605440835.db2.gz	LKVYYHRJQFASGE-UHFFFAOYSA-N	-1	1	337.336	0.547	20	50		ECGDMM
CC(=NNC(=O)[C@H](C)CN1CCOCC1)[C@@H]1CCCCN1C(=O)[O-]	ZINC000823528195	604087269	/nfs/dbraw/zinc/08/72/69/604087269.db2.gz	QUHSOYOVWBJONO-OCCSQVGLSA-N	-1	1	340.424	0.979	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCN(C(=O)[O-])[C@H](C)[C@@H]1C	ZINC000833918947	606015989	/nfs/dbraw/zinc/01/59/89/606015989.db2.gz	XBRBESKEGQKBCO-DTWKUNHWSA-N	-1	1	341.393	0.879	20	50		ECGDMM
O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1cccc2c1CCCC2	ZINC000826425914	607393688	/nfs/dbraw/zinc/39/36/88/607393688.db2.gz	ZWFBYPWIHVMACU-UHFFFAOYSA-N	-1	1	339.363	0.480	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCN(C(=O)[O-])[C@H](C)C1	ZINC000830834200	603769970	/nfs/dbraw/zinc/76/99/70/603769970.db2.gz	FZRZFHDSCCAZIU-SSDOTTSWSA-N	-1	1	327.366	0.490	20	50		ECGDMM
Cc1nc(CC(C)C)c(C(=O)NNC(=O)NCCNC(=O)[O-])s1	ZINC000830738685	604217311	/nfs/dbraw/zinc/21/73/11/604217311.db2.gz	SJQXLAHPRFBICS-UHFFFAOYSA-N	-1	1	343.409	0.862	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)C[C@@H](C)NC(=O)[O-])[nH]c1C	ZINC000833860762	605440577	/nfs/dbraw/zinc/44/05/77/605440577.db2.gz	FURILPSGVAUYNQ-SSDOTTSWSA-N	-1	1	325.325	0.451	20	50		ECGDMM
Cc1ccc(C(F)(F)C(=O)NNC(=O)NCCNC(=O)[O-])cc1	ZINC000833905208	605838276	/nfs/dbraw/zinc/83/82/76/605838276.db2.gz	PMLHJLPTEHOWEL-UHFFFAOYSA-N	-1	1	330.291	0.685	20	50		ECGDMM
Cc1ccccc1CC(=O)NNC(=O)CN1CC[C@@](C)(C(=O)[O-])C1	ZINC000832977282	604491365	/nfs/dbraw/zinc/49/13/65/604491365.db2.gz	HHESAYYQBHENDX-QGZVFWFLSA-N	-1	1	333.388	0.482	20	50		ECGDMM
Cc1oc2nc[nH]c(=O)c2c1C(=O)NNC(=O)CCCNC(=O)[O-]	ZINC000833934891	605977603	/nfs/dbraw/zinc/97/76/03/605977603.db2.gz	OKTSWXHLTDTWJJ-UHFFFAOYSA-N	-1	1	337.292	0.046	20	50		ECGDMM
Cc1ccccc1CC(=O)NNC(=O)CN1CC[C@](C)(C(=O)[O-])C1	ZINC000832977281	604490788	/nfs/dbraw/zinc/49/07/88/604490788.db2.gz	HHESAYYQBHENDX-KRWDZBQOSA-N	-1	1	333.388	0.482	20	50		ECGDMM
Cc1nn2c(nc3ccccc3c2=O)c1=CNNC(=O)CNC(=O)[O-]	ZINC000833919888	605385760	/nfs/dbraw/zinc/38/57/60/605385760.db2.gz	ARZNWUWCAUXEEB-UHFFFAOYSA-N	-1	1	342.315	0.202	20	50		ECGDMM
O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1ccc(Cl)c(F)c1	ZINC000826425754	607403200	/nfs/dbraw/zinc/40/32/00/607403200.db2.gz	RMVYQNOOPUZTKN-UHFFFAOYSA-N	-1	1	337.706	0.394	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@H](C)CN(C)C(=O)[O-])[nH]c1C	ZINC000833860632	605440905	/nfs/dbraw/zinc/44/09/05/605440905.db2.gz	BGSWZSWBWYYFEF-MRVPVSSYSA-N	-1	1	339.352	0.651	20	50		ECGDMM
O=C(NNC(=O)c1cc(Cl)ccc1[O-])c1ccc(-c2nn[nH]n2)[nH]1	ZINC000826445067	608112644	/nfs/dbraw/zinc/11/26/44/608112644.db2.gz	FRNWKTKLFHVMKL-UHFFFAOYSA-N	-1	1	347.722	0.629	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)c2c[nH]c(C#N)c2)o1	ZINC000824359603	609449888	/nfs/dbraw/zinc/44/98/88/609449888.db2.gz	XXTPGNXLSNWUMD-UHFFFAOYSA-N	-1	1	327.308	0.935	20	50		ECGDMM
CC(C)(C)OC(=O)NCCC(=O)NN=Cc1ccc(-c2nnn[n-]2)o1	ZINC000824114473	609518611	/nfs/dbraw/zinc/51/86/11/609518611.db2.gz	SIVSNRVWULVUFI-UHFFFAOYSA-N	-1	1	349.351	0.825	20	50		ECGDMM
CC(C)(C)OC(=O)NCCC(=O)NN=Cc1ccc(-c2nn[n-]n2)o1	ZINC000824114473	609518612	/nfs/dbraw/zinc/51/86/12/609518612.db2.gz	SIVSNRVWULVUFI-UHFFFAOYSA-N	-1	1	349.351	0.825	20	50		ECGDMM
COCCN(CC(=O)NN=c1[nH]c2ccccc2c(=O)[nH]1)C(=O)[O-]	ZINC000828976936	604004501	/nfs/dbraw/zinc/00/45/01/604004501.db2.gz	YPTRQAAPHWCJHB-UHFFFAOYSA-N	-1	1	335.320	0.405	20	50		ECGDMM
O=C([O-])N1CC[C@](F)(C(=O)NN=c2[nH]c(=O)c3ccccc3[nH]2)C1	ZINC000831908748	604005547	/nfs/dbraw/zinc/00/55/47/604005547.db2.gz	VHGAPXGHRZXTEI-CQSZACIVSA-N	-1	1	335.295	0.871	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1C[C@@H](C)N(C(=O)[O-])C[C@H]1C	ZINC000833918689	605790526	/nfs/dbraw/zinc/79/05/26/605790526.db2.gz	VQPKWCIJVZDZEA-HTQZYQBOSA-N	-1	1	341.393	0.879	20	50		ECGDMM
N#CC1=CCN(S(=O)(=O)c2ccc(F)c(-c3nn[n-]n3)c2)CC1	ZINC000826381064	609223050	/nfs/dbraw/zinc/22/30/50/609223050.db2.gz	WLUMIOKZEUSZPC-UHFFFAOYSA-N	-1	1	334.336	0.850	20	50		ECGDMM
O=C([O-])N1CCO[C@H](C(=O)NNC(=O)c2cc3ccccc3o2)C1	ZINC000831736077	604888392	/nfs/dbraw/zinc/88/83/92/604888392.db2.gz	GNOITJQLTQWRJB-LBPRGKRZSA-N	-1	1	333.300	0.573	20	50		ECGDMM
CC(C)CC(=O)NNC(=O)[C@@H](C)N1CCN(CCC(=O)[O-])C[C@H]1C	ZINC000833473842	605195076	/nfs/dbraw/zinc/19/50/76/605195076.db2.gz	POUQNXPHWDBGMG-CHWSQXEVSA-N	-1	1	342.440	0.049	20	50		ECGDMM
O=C([O-])N1CCO[C@H](C(=O)NNc2nc(C(F)(F)F)cs2)C1	ZINC000831742927	605396742	/nfs/dbraw/zinc/39/67/42/605396742.db2.gz	WDNQTZOQPCNTEE-YFKPBYRVSA-N	-1	1	340.283	0.984	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)CC2CN(C(=O)[O-])C2)[nH]c1C	ZINC000833861640	605442107	/nfs/dbraw/zinc/44/21/07/605442107.db2.gz	STJBXJUVTYJNOT-UHFFFAOYSA-N	-1	1	337.336	0.405	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1C[C@@H](CNC(=O)[O-])C[C@H]1C	ZINC000833918259	605920480	/nfs/dbraw/zinc/92/04/80/605920480.db2.gz	RMDKTXAMWLONCA-VXNVDRBHSA-N	-1	1	341.393	0.784	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1C[C@@H](CNC(=O)[O-])C[C@@H]1C	ZINC000833918258	605920731	/nfs/dbraw/zinc/92/07/31/605920731.db2.gz	RMDKTXAMWLONCA-IONNQARKSA-N	-1	1	341.393	0.784	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)[C@@]2(O)CCSC2)o1	ZINC000824352336	608237222	/nfs/dbraw/zinc/23/72/22/608237222.db2.gz	ADVIHEDCVXGXTE-GFCCVEGCSA-N	-1	1	339.381	0.289	20	50		ECGDMM
C[C@@H]1CN(CC(=O)NNC(=O)c2ccccc2Cl)C[C@@H]1C(=O)[O-]	ZINC000828438130	601539796	/nfs/dbraw/zinc/53/97/96/601539796.db2.gz	CSSMIMCTMXEDBO-KOLCDFICSA-N	-1	1	339.779	0.754	20	50		ECGDMM
O=C([O-])N1CC(CC(=O)NNC(=O)c2ccc(Cl)cc2O)C1	ZINC000831366760	604062200	/nfs/dbraw/zinc/06/22/00/604062200.db2.gz	XXMAFPRVUPPLFC-UHFFFAOYSA-N	-1	1	327.724	0.807	20	50		ECGDMM
Cc1onc(-c2ccncc2)c1C(=O)NNC(=O)NCCNC(=O)[O-]	ZINC000830953049	604918875	/nfs/dbraw/zinc/91/88/75/604918875.db2.gz	PKWKXKUUEWBFLS-UHFFFAOYSA-N	-1	1	348.319	0.257	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@@H](NC(=O)[O-])C[C@@H]1C	ZINC000830834416	605528950	/nfs/dbraw/zinc/52/89/50/605528950.db2.gz	HCYOMGYQITUWRC-IONNQARKSA-N	-1	1	341.393	0.926	20	50		ECGDMM
N#Cc1cc(Cl)nc(NNC(=O)c2ccc(-c3nnn[n-]3)nc2)c1	ZINC000826384211	608573866	/nfs/dbraw/zinc/57/38/66/608573866.db2.gz	LQYNVYGSFKNQIG-UHFFFAOYSA-N	-1	1	341.722	0.939	20	50		ECGDMM
N#Cc1cc(Cl)nc(NNC(=O)c2ccc(-c3nn[n-]n3)nc2)c1	ZINC000826384211	608573867	/nfs/dbraw/zinc/57/38/67/608573867.db2.gz	LQYNVYGSFKNQIG-UHFFFAOYSA-N	-1	1	341.722	0.939	20	50		ECGDMM
Cc1csc(CC(=O)NNC(=O)CN[C@@H](C(=O)[O-])C(C)(C)C)n1	ZINC000832989965	601603072	/nfs/dbraw/zinc/60/30/72/601603072.db2.gz	WXPQGKXCDILBEW-LBPRGKRZSA-N	-1	1	342.421	0.230	20	50		ECGDMM
Cc1cc(C)[nH]c(=NNC(=O)Nc2nn(C)cc2-c2nn[n-]n2)n1	ZINC000826266036	608814001	/nfs/dbraw/zinc/81/40/01/608814001.db2.gz	ZKASQBLQOJIPPT-UHFFFAOYSA-N	-1	1	329.328	0.156	20	50		ECGDMM
Cc1onc(-c2ccccn2)c1C(=O)NNC(=O)NCCNC(=O)[O-]	ZINC000830952444	604919209	/nfs/dbraw/zinc/91/92/09/604919209.db2.gz	IFLYPTVKVKPEGA-UHFFFAOYSA-N	-1	1	348.319	0.257	20	50		ECGDMM
O=C([O-])N1CCO[C@@H](CC(=O)NNc2ccnc3ccccc32)C1	ZINC000831389104	605300875	/nfs/dbraw/zinc/30/08/75/605300875.db2.gz	ZLSOSBAWUHUORE-NSHDSACASA-N	-1	1	330.344	0.869	20	50		ECGDMM
N#Cc1cc(Cl)c(C(=O)NNC(=O)CNC(=O)[O-])c(Cl)c1	ZINC000833970550	605447273	/nfs/dbraw/zinc/44/72/73/605447273.db2.gz	QIVFMIOASXKONW-UHFFFAOYSA-N	-1	1	331.115	0.894	20	50		ECGDMM
CC(C[C@@H]1CCCN1C(=O)[O-])=NNC(=O)[C@@H](C)CN1CCOCC1	ZINC000824760141	605460390	/nfs/dbraw/zinc/46/03/90/605460390.db2.gz	SGJJTYLCEDNAOI-JSGCOSHPSA-N	-1	1	340.424	0.979	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@@H]([C@@H](C)NC(=O)[O-])C1	ZINC000833916937	605514071	/nfs/dbraw/zinc/51/40/71/605514071.db2.gz	DFEPBYPCUSHWFH-VXNVDRBHSA-N	-1	1	341.393	0.784	20	50		ECGDMM
CC(C)N(CCC(=O)[O-])CC(=O)NNC(=O)c1cccc(C#N)c1	ZINC000833496847	604609554	/nfs/dbraw/zinc/60/95/54/604609554.db2.gz	IYBNGFSWIUWVAR-UHFFFAOYSA-N	-1	1	332.360	0.504	20	50		ECGDMM
Cc1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[n-]n2)ncn1	ZINC000826260581	607980450	/nfs/dbraw/zinc/98/04/50/607980450.db2.gz	VPNCIVPSSFAXKS-UHFFFAOYSA-N	-1	1	329.324	0.833	20	50		ECGDMM
Cn1cc(-c2nnn[n-]2)c(NC(=O)NNc2cccc([N+](=O)[O-])c2)n1	ZINC000826357225	608814462	/nfs/dbraw/zinc/81/44/62/608814462.db2.gz	WNZAEBRFJWQORK-UHFFFAOYSA-N	-1	1	344.295	0.657	20	50		ECGDMM
Cn1cc(-c2nn[n-]n2)c(NC(=O)NNc2cccc([N+](=O)[O-])c2)n1	ZINC000826357225	608814465	/nfs/dbraw/zinc/81/44/65/608814465.db2.gz	WNZAEBRFJWQORK-UHFFFAOYSA-N	-1	1	344.295	0.657	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)[C@@H]2[C@@H]3CCCO[C@H]23)o1	ZINC000824352475	609150444	/nfs/dbraw/zinc/15/04/44/609150444.db2.gz	FKVFGQBNNDUXTQ-XKSSXDPKSA-N	-1	1	333.352	0.846	20	50		ECGDMM
O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1cc(F)c(F)c(F)c1	ZINC000826425490	607398262	/nfs/dbraw/zinc/39/82/62/607398262.db2.gz	GJEHHTXWLQUFTP-UHFFFAOYSA-N	-1	1	339.241	0.019	20	50		ECGDMM
C[C@H](CN1CCOCC1)C(=O)NN=Cc1ccc(NC(=O)[O-])nc1	ZINC000824906055	603484052	/nfs/dbraw/zinc/48/40/52/603484052.db2.gz	AVRJUPRSPMMOFW-LLVKDONJSA-N	-1	1	335.364	0.590	20	50		ECGDMM
CC(C)(C)NC(=O)CN1CCC(CNC(=O)NNC(=O)[O-])CC1	ZINC000823773682	603488192	/nfs/dbraw/zinc/48/81/92/603488192.db2.gz	UUDBYNFCFOPSDM-UHFFFAOYSA-N	-1	1	329.401	0.095	20	50		ECGDMM
O=C([O-])N1C[C@H](O)C[C@@H]1C(=O)NNC(=O)c1cc2ccccc2o1	ZINC000831736951	603497183	/nfs/dbraw/zinc/49/71/83/603497183.db2.gz	YRHQDVJFLPURSE-NXEZZACHSA-N	-1	1	333.300	0.307	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)CN(CC)C(=O)[O-])[nH]c1C	ZINC000833861621	605442096	/nfs/dbraw/zinc/44/20/96/605442096.db2.gz	SJLPHOHXDYCSBD-UHFFFAOYSA-N	-1	1	325.325	0.405	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)C[C@@](C)(O)C2CC2)o1	ZINC000824358331	607889199	/nfs/dbraw/zinc/88/91/99/607889199.db2.gz	HGKSPEUINSYKJR-CQSZACIVSA-N	-1	1	335.368	0.972	20	50		ECGDMM
O=C(NNc1cccc(-c2nn[nH]n2)c1)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000826448917	607464026	/nfs/dbraw/zinc/46/40/26/607464026.db2.gz	SBLUNTHOWSBSPU-UHFFFAOYSA-N	-1	1	342.275	0.632	20	50		ECGDMM
O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1nc2ccccc2c(=O)[n-]1	ZINC000826447739	607673205	/nfs/dbraw/zinc/67/32/05/607673205.db2.gz	UBXQIEICTYXOMN-UHFFFAOYSA-N	-1	1	348.326	0.860	20	50		ECGDMM
Cc1ccccc1CC(=O)NNC(=O)CN1C[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000832977280	604488202	/nfs/dbraw/zinc/48/82/02/604488202.db2.gz	HFRMVUBRSBIFLP-TZMCWYRMSA-N	-1	1	333.388	0.337	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)CC[C@H]1CCN(C(=O)[O-])C1	ZINC000833919053	605458758	/nfs/dbraw/zinc/45/87/58/605458758.db2.gz	ZWIOPYGEZCIFIK-VIFPVBQESA-N	-1	1	326.378	0.993	20	50		ECGDMM
CC(C[C@H]1CCCN1C(=O)[O-])=NNC(=O)[C@H](C)CN1CCOCC1	ZINC000824760145	605460811	/nfs/dbraw/zinc/46/08/11/605460811.db2.gz	SGJJTYLCEDNAOI-TZMCWYRMSA-N	-1	1	340.424	0.979	20	50		ECGDMM
CSc1nc(C2CC2)cc(C(=O)NN(C)C(N)=O)c1-c1nn[n-]n1	ZINC000826231632	609395435	/nfs/dbraw/zinc/39/54/35/609395435.db2.gz	SYSWPVZXJIUHFV-UHFFFAOYSA-N	-1	1	348.392	0.516	20	50		ECGDMM
O=C([O-])N1CCO[C@@H](CC(=O)NNC(=O)c2cc3ccccc3o2)C1	ZINC000831387160	604888651	/nfs/dbraw/zinc/88/86/51/604888651.db2.gz	CBLRXSDYVFJTOB-NSHDSACASA-N	-1	1	347.327	0.963	20	50		ECGDMM
O=C([O-])NCC(=O)NNC(=O)c1csc(-c2ccc(F)cc2)n1	ZINC000834202946	605470226	/nfs/dbraw/zinc/47/02/26/605470226.db2.gz	HVPIUPILDDBQOY-UHFFFAOYSA-N	-1	1	338.320	0.978	20	50		ECGDMM
O=C([O-])NCC(=O)NNC(=O)c1ccc(C(F)(F)F)nc1Cl	ZINC000834203203	605471004	/nfs/dbraw/zinc/47/10/04/605471004.db2.gz	KFWGAENTIKEDIT-UHFFFAOYSA-N	-1	1	340.645	0.782	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)C[C@H]1CSCCN1C(=O)[O-]	ZINC000830835330	605678806	/nfs/dbraw/zinc/67/88/06/605678806.db2.gz	YZGADAFXGUWSJQ-QMMMGPOBSA-N	-1	1	344.418	0.698	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)[C@@]1(C)CCCN(C(=O)[O-])C1	ZINC000833918053	605864921	/nfs/dbraw/zinc/86/49/21/605864921.db2.gz	NIHCLEQGYTVCCK-ZDUSSCGKSA-N	-1	1	326.378	0.993	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCN(C(=O)[O-])[C@@H](C)[C@H]1C	ZINC000833918946	606015901	/nfs/dbraw/zinc/01/59/01/606015901.db2.gz	XBRBESKEGQKBCO-BDAKNGLRSA-N	-1	1	341.393	0.879	20	50		ECGDMM
Cc1cc(C(=O)[N-]NC(=O)c2ccc(-c3nn[nH]n3)cc2C)n[nH]1	ZINC000826259705	607338997	/nfs/dbraw/zinc/33/89/97/607338997.db2.gz	ATZNPPNKASXZEP-UHFFFAOYSA-N	-1	1	326.320	0.281	20	50		ECGDMM
O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1ccc(F)c(F)c1F	ZINC000826425484	607358197	/nfs/dbraw/zinc/35/81/97/607358197.db2.gz	GGZZVRKFWLBLJE-UHFFFAOYSA-N	-1	1	339.241	0.019	20	50		ECGDMM
C[C@H]1CN(CC(=O)NNC(=O)c2ccccc2Cl)C[C@@H]1C(=O)[O-]	ZINC000828438132	601539678	/nfs/dbraw/zinc/53/96/78/601539678.db2.gz	CSSMIMCTMXEDBO-ONGXEEELSA-N	-1	1	339.779	0.754	20	50		ECGDMM
CC(C)CC(=O)NNC(=O)[C@H](C)N(C)C1CCN(C(=O)[O-])CC1	ZINC000824169952	603990462	/nfs/dbraw/zinc/99/04/62/603990462.db2.gz	BCIASYRBALLAAD-NSHDSACASA-N	-1	1	328.413	0.643	20	50		ECGDMM
CC(C)C[N@H+](CCC(=O)[O-])CC(=O)N[N-]C(=O)c1cccs1	ZINC000833486768	605239772	/nfs/dbraw/zinc/23/97/72/605239772.db2.gz	QXVWSKKAXIXQTC-UHFFFAOYSA-N	-1	1	327.406	0.942	20	50		ECGDMM
CC(C)C[N@@H+](CCC(=O)[O-])CC(=O)N[N-]C(=O)c1cccs1	ZINC000833486768	605239776	/nfs/dbraw/zinc/23/97/76/605239776.db2.gz	QXVWSKKAXIXQTC-UHFFFAOYSA-N	-1	1	327.406	0.942	20	50		ECGDMM
O=C([O-])N1CCO[C@@H](C(=O)NN=c2[nH]c(=O)c3ccccc3[nH]2)C1	ZINC000831742434	605399323	/nfs/dbraw/zinc/39/93/23/605399323.db2.gz	FULSXMWHOXLWRN-SNVBAGLBSA-N	-1	1	333.304	0.157	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)C[C@H](C)NC(=O)[O-])[nH]c1C	ZINC000833860763	605440504	/nfs/dbraw/zinc/44/05/04/605440504.db2.gz	FURILPSGVAUYNQ-ZETCQYMHSA-N	-1	1	325.325	0.451	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)C(C)(C)CNC(=O)[O-])[nH]c1C	ZINC000833860761	605440896	/nfs/dbraw/zinc/44/08/96/605440896.db2.gz	FTWIOWUOPLAUEK-UHFFFAOYSA-N	-1	1	339.352	0.699	20	50		ECGDMM
COCCCOCC(=O)NNc1oc(C(C)C)nc1-c1nn[n-]n1	ZINC000826156686	608584340	/nfs/dbraw/zinc/58/43/40/608584340.db2.gz	PEVKDGMMDHRUKE-UHFFFAOYSA-N	-1	1	339.356	0.474	20	50		ECGDMM
Cc1c(Cl)cccc1NNC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000826237119	607392915	/nfs/dbraw/zinc/39/29/15/607392915.db2.gz	ONTTVTMDEGZSCO-UHFFFAOYSA-N	-1	1	333.743	0.563	20	50		ECGDMM
CC(C)CC(=O)NNC(=O)[C@@H](C)N(C)C1CCN(C(=O)[O-])CC1	ZINC000824169951	603990724	/nfs/dbraw/zinc/99/07/24/603990724.db2.gz	BCIASYRBALLAAD-LLVKDONJSA-N	-1	1	328.413	0.643	20	50		ECGDMM
O=C([O-])N1CCO[C@H](CC(=O)NNc2ccnc3ccccc32)C1	ZINC000831389102	605300479	/nfs/dbraw/zinc/30/04/79/605300479.db2.gz	ZLSOSBAWUHUORE-LLVKDONJSA-N	-1	1	330.344	0.869	20	50		ECGDMM
O=C([O-])N1CCO[C@H](C(=O)NN=c2[nH]c(=O)c3ccccc3[nH]2)C1	ZINC000831742433	605398855	/nfs/dbraw/zinc/39/88/55/605398855.db2.gz	FULSXMWHOXLWRN-JTQLQIEISA-N	-1	1	333.304	0.157	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@@H](NC(=O)[O-])C(C)C)[nH]c1C	ZINC000833860993	605441044	/nfs/dbraw/zinc/44/10/44/605441044.db2.gz	JYMHRAIMIJLWBF-JTQLQIEISA-N	-1	1	339.352	0.697	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@H]([C@H](C)NC(=O)[O-])C1	ZINC000833916934	605513487	/nfs/dbraw/zinc/51/34/87/605513487.db2.gz	DFEPBYPCUSHWFH-CBAPKCEASA-N	-1	1	341.393	0.784	20	50		ECGDMM
CCCN(CCNC(=O)NNC(=O)c1scnc1C)C(=O)[O-]	ZINC000833855130	605997853	/nfs/dbraw/zinc/99/78/53/605997853.db2.gz	NORZSXRPEFZPQY-UHFFFAOYSA-N	-1	1	329.382	0.786	20	50		ECGDMM
C[C@H]1CN(CC(=O)NNC(=O)c2cccc(Cl)c2)C[C@@H]1C(=O)[O-]	ZINC000828438119	601513098	/nfs/dbraw/zinc/51/30/98/601513098.db2.gz	COIDGLBCXUVENL-CABZTGNLSA-N	-1	1	339.779	0.754	20	50		ECGDMM
O=C([O-])N1CCO[C@@H](C(=O)NNC(=O)c2cc3ccccc3o2)C1	ZINC000831736075	604888307	/nfs/dbraw/zinc/88/83/07/604888307.db2.gz	GNOITJQLTQWRJB-GFCCVEGCSA-N	-1	1	333.300	0.573	20	50		ECGDMM
O=C(CCc1nc[nH]n1)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1	ZINC000826409919	608580157	/nfs/dbraw/zinc/58/01/57/608580157.db2.gz	UIVDLFABCDYUIA-UHFFFAOYSA-N	-1	1	334.731	0.109	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)c2ccc(C(N)=O)o2)o1	ZINC000824358307	607621050	/nfs/dbraw/zinc/62/10/50/607621050.db2.gz	GNDRNTJVMXOFTI-UHFFFAOYSA-N	-1	1	346.307	0.427	20	50		ECGDMM
Cc1ccccc1CC(=O)NNC(=O)CN1C[C@H](C(=O)[O-])[C@H](C)C1	ZINC000832977279	604488445	/nfs/dbraw/zinc/48/84/45/604488445.db2.gz	HFRMVUBRSBIFLP-OCCSQVGLSA-N	-1	1	333.388	0.337	20	50		ECGDMM
O=C([O-])N1CC(CNC(=O)NNC(=O)c2ccc3ccccc3n2)C1	ZINC000834034923	605742192	/nfs/dbraw/zinc/74/21/92/605742192.db2.gz	CPRPUUHNTBTHQO-UHFFFAOYSA-N	-1	1	343.343	0.789	20	50		ECGDMM
Cc1onc(-c2ccccn2)c1C(=O)NNC(=O)CCCNC(=O)[O-]	ZINC000833936179	605974461	/nfs/dbraw/zinc/97/44/61/605974461.db2.gz	LFMNEYAJOCVWKL-UHFFFAOYSA-N	-1	1	347.331	0.854	20	50		ECGDMM
Cn1cc(-c2nnn[n-]2)c(NC(=O)NNC(=O)c2ccccc2)n1	ZINC000826357031	608494462	/nfs/dbraw/zinc/49/44/62/608494462.db2.gz	OPEBVAFZHCPNEO-UHFFFAOYSA-N	-1	1	327.308	0.067	20	50		ECGDMM
Cn1cc(-c2nn[n-]n2)c(NC(=O)NNC(=O)c2ccccc2)n1	ZINC000826357031	608494463	/nfs/dbraw/zinc/49/44/63/608494463.db2.gz	OPEBVAFZHCPNEO-UHFFFAOYSA-N	-1	1	327.308	0.067	20	50		ECGDMM
O=C([O-])NCC(=O)NNC(=O)c1cn[nH]c1-c1ccccc1Cl	ZINC000834203071	605474858	/nfs/dbraw/zinc/47/48/58/605474858.db2.gz	HDOQZBDGCXBIEK-UHFFFAOYSA-N	-1	1	337.723	0.759	20	50		ECGDMM
Cc1nscc1C(=O)NNC(=O)NC1CCN(C(=O)[O-])CC1	ZINC000833936453	605871408	/nfs/dbraw/zinc/87/14/08/605871408.db2.gz	PTLFTKARYJWVIE-UHFFFAOYSA-N	-1	1	327.366	0.538	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCN(C(=O)[O-])[C@H](C)[C@H]1C	ZINC000833918949	606015935	/nfs/dbraw/zinc/01/59/35/606015935.db2.gz	XBRBESKEGQKBCO-RKDXNWHRSA-N	-1	1	341.393	0.879	20	50		ECGDMM
O=C([O-])c1cn(CC(=O)NNC(=O)c2cc3ccccc3o2)nn1	ZINC000833121079	601324930	/nfs/dbraw/zinc/32/49/30/601324930.db2.gz	NRCYQFIICZUETM-UHFFFAOYSA-N	-1	1	329.272	0.184	20	50		ECGDMM
COCCN(CC(=O)NNC(=O)c1cc2ccccc2o1)C(=O)[O-]	ZINC000828975740	603496473	/nfs/dbraw/zinc/49/64/73/603496473.db2.gz	DNODPHJNSASEMO-UHFFFAOYSA-N	-1	1	335.316	0.820	20	50		ECGDMM
COc1csc(C(=O)NNC(=O)NC2CCN(C(=O)[O-])CC2)c1	ZINC000829654419	604178400	/nfs/dbraw/zinc/17/84/00/604178400.db2.gz	DSVQDOWWSFPRSM-UHFFFAOYSA-N	-1	1	342.377	0.843	20	50		ECGDMM
CC(C[C@H]1CCCN1C(=O)[O-])=NNC(=O)[C@@H](C)CN1CCOCC1	ZINC000824760140	605460312	/nfs/dbraw/zinc/46/03/12/605460312.db2.gz	SGJJTYLCEDNAOI-GXTWGEPZSA-N	-1	1	340.424	0.979	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)C[C@@H]1CSCCN1C(=O)[O-]	ZINC000830835329	605678874	/nfs/dbraw/zinc/67/88/74/605678874.db2.gz	YZGADAFXGUWSJQ-MRVPVSSYSA-N	-1	1	344.418	0.698	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)NC[C@@H](NC(=O)[O-])C1CC1	ZINC000833918645	605816968	/nfs/dbraw/zinc/81/69/68/605816968.db2.gz	UPXORGHHYWXGKC-MRVPVSSYSA-N	-1	1	327.366	0.442	20	50		ECGDMM
CN1c2ccccc2NC1=C(C#N)C(=O)Cn1ccnc1-c1nnn[n-]1	ZINC000826010865	608889566	/nfs/dbraw/zinc/88/95/66/608889566.db2.gz	PZQLAINOYRAYQD-XNTDXEJSSA-N	-1	1	347.342	0.929	20	50		ECGDMM
CN1c2ccccc2NC1=C(C#N)C(=O)Cn1ccnc1-c1nn[n-]n1	ZINC000826010865	608889570	/nfs/dbraw/zinc/88/95/70/608889570.db2.gz	PZQLAINOYRAYQD-XNTDXEJSSA-N	-1	1	347.342	0.929	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N[C@@H]1CCC[C@H]1CNC(=O)[O-]	ZINC000830834636	603769806	/nfs/dbraw/zinc/76/98/06/603769806.db2.gz	JHVLBNAIELZLPO-DTWKUNHWSA-N	-1	1	341.393	0.832	20	50		ECGDMM
O=C([O-])N1CCC[C@@H]1C(=O)NNC(=O)c1ccc(Cl)cc1O	ZINC000831736650	604001455	/nfs/dbraw/zinc/00/14/55/604001455.db2.gz	RGOZLPPYOZURIO-SECBINFHSA-N	-1	1	327.724	0.949	20	50		ECGDMM
O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccc(-c2nnn[n-]2)nc1	ZINC000823281249	607160523	/nfs/dbraw/zinc/16/05/23/607160523.db2.gz	PVXOVYBOIPPKKL-UHFFFAOYSA-N	-1	1	326.276	0.927	20	50		ECGDMM
O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccc(-c2nn[n-]n2)nc1	ZINC000823281249	607160524	/nfs/dbraw/zinc/16/05/24/607160524.db2.gz	PVXOVYBOIPPKKL-UHFFFAOYSA-N	-1	1	326.276	0.927	20	50		ECGDMM
O=C([O-])N1CCOC[C@H]1C(=O)NNC(=O)c1cc2ccccc2o1	ZINC000831736744	603497236	/nfs/dbraw/zinc/49/72/36/603497236.db2.gz	UKQGNRGRAOCMHU-JTQLQIEISA-N	-1	1	333.300	0.573	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N[C@@H]1CCC[C@@H]1CNC(=O)[O-]	ZINC000830834638	603769566	/nfs/dbraw/zinc/76/95/66/603769566.db2.gz	JHVLBNAIELZLPO-RKDXNWHRSA-N	-1	1	341.393	0.832	20	50		ECGDMM
O=C(COC1CN(C(=O)[O-])C1)NN=c1[nH]c(=O)c2ccccc2[nH]1	ZINC000831537567	604005280	/nfs/dbraw/zinc/00/52/80/604005280.db2.gz	FSHWPCMCGQSVMC-UHFFFAOYSA-N	-1	1	333.304	0.157	20	50		ECGDMM
O=C(NN=c1[nH]cccc1[N+](=O)[O-])c1ccc(-c2nnn[n-]2)nc1	ZINC000823285667	607054595	/nfs/dbraw/zinc/05/45/95/607054595.db2.gz	YQVKATPMJXTLGN-UHFFFAOYSA-N	-1	1	327.264	0.322	20	50		ECGDMM
O=C(NN=c1[nH]cccc1[N+](=O)[O-])c1ccc(-c2nn[n-]n2)nc1	ZINC000823285667	607054596	/nfs/dbraw/zinc/05/45/96/607054596.db2.gz	YQVKATPMJXTLGN-UHFFFAOYSA-N	-1	1	327.264	0.322	20	50		ECGDMM
Cn1cc(-c2nnn[n-]2)c(NC(=O)NNc2ncccc2Cl)n1	ZINC000826357398	608815054	/nfs/dbraw/zinc/81/50/54/608815054.db2.gz	DMUGOXZKTMKQHM-UHFFFAOYSA-N	-1	1	334.731	0.797	20	50		ECGDMM
Cn1cc(-c2nn[n-]n2)c(NC(=O)NNc2ncccc2Cl)n1	ZINC000826357398	608815058	/nfs/dbraw/zinc/81/50/58/608815058.db2.gz	DMUGOXZKTMKQHM-UHFFFAOYSA-N	-1	1	334.731	0.797	20	50		ECGDMM
CCN(CCC(=O)[O-])CC(=O)NNC(=O)c1ccccc1Cl	ZINC000829701987	600993206	/nfs/dbraw/zinc/99/32/06/600993206.db2.gz	XYTGMOBWOVJTOY-UHFFFAOYSA-N	-1	1	327.768	0.898	20	50		ECGDMM
C[C@@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)c2cccc(C#N)c2)C1	ZINC000828024061	601935227	/nfs/dbraw/zinc/93/52/27/601935227.db2.gz	FDGCEMUFSFGSEX-MRXNPFEDSA-N	-1	1	330.344	0.116	20	50		ECGDMM
Cc1ccc(C(=O)NNC(=O)CN(C[C@H](C)C(=O)[O-])C2CC2)cc1	ZINC000832912078	604739922	/nfs/dbraw/zinc/73/99/22/604739922.db2.gz	TYXKGNFBARHCDT-LBPRGKRZSA-N	-1	1	333.388	0.941	20	50		ECGDMM
O=C(C[C@H]1CN(C(=O)[O-])CCO1)NN=c1[nH]c(=O)c2ccccc2[nH]1	ZINC000831388266	605399368	/nfs/dbraw/zinc/39/93/68/605399368.db2.gz	VECRINLDGOVYNC-VIFPVBQESA-N	-1	1	347.331	0.547	20	50		ECGDMM
O=C([O-])NCCCC(=O)NNC(=O)c1cccc(-c2nnc[nH]2)c1	ZINC000834230172	605445983	/nfs/dbraw/zinc/44/59/83/605445983.db2.gz	UOUFPEFPJGYYOR-UHFFFAOYSA-N	-1	1	332.320	0.281	20	50		ECGDMM
CN(CC(=O)NNc1cccc(C(=O)[O-])c1)c1ncnc2[nH]cnc21	ZINC000833692181	605736328	/nfs/dbraw/zinc/73/63/28/605736328.db2.gz	NTSNEBSLKFKYDS-UHFFFAOYSA-N	-1	1	341.331	0.631	20	50		ECGDMM
O=C(NNc1nc(=O)c2ccccc2[nH]1)c1ccc(-c2nn[n-]n2)nc1	ZINC000823284037	606913468	/nfs/dbraw/zinc/91/34/68/606913468.db2.gz	AFDHRXKKYIHJKR-UHFFFAOYSA-N	-1	1	349.314	0.667	20	50		ECGDMM
CC(C)[C@@H](C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)N(C)C	ZINC000824185011	608576760	/nfs/dbraw/zinc/57/67/60/608576760.db2.gz	PGAUJUIRLHDHNI-NSHDSACASA-N	-1	1	338.803	0.944	20	50		ECGDMM
C[C@@H]1CC[C@H](C)N1CC(=O)NNC(=O)NC1CCN(C(=O)[O-])CC1	ZINC000825871937	603808464	/nfs/dbraw/zinc/80/84/64/603808464.db2.gz	INTIYJNWZWSHGA-PHIMTYICSA-N	-1	1	341.412	0.332	20	50		ECGDMM
CC(C)CCC(=O)NNC(=O)N1CCN(CCC(=O)[O-])C[C@@H]1C	ZINC000833481365	605049026	/nfs/dbraw/zinc/04/90/26/605049026.db2.gz	SNDVCSZFXUZJBU-LBPRGKRZSA-N	-1	1	328.413	0.644	20	50		ECGDMM
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NNC(=O)CNC(=O)[O-]	ZINC000833934420	605465979	/nfs/dbraw/zinc/46/59/79/605465979.db2.gz	JHGJCHKRKGXNKU-UHFFFAOYSA-N	-1	1	331.288	0.279	20	50		ECGDMM
O=C([O-])NCCC(=O)NNC(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000834228497	605845851	/nfs/dbraw/zinc/84/58/51/605845851.db2.gz	KPXOFHLDOASOMC-UHFFFAOYSA-N	-1	1	330.684	0.667	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCC[C@@H]1CN(C)C(=O)[O-]	ZINC000830834453	603769477	/nfs/dbraw/zinc/76/94/77/603769477.db2.gz	HVCNRADKCNLNMJ-SECBINFHSA-N	-1	1	341.393	0.880	20	50		ECGDMM
CN(CC(=O)NNC(=O)C(C)(C)C)C1CCC(NC(=O)[O-])CC1	ZINC000828107791	603836207	/nfs/dbraw/zinc/83/62/07/603836207.db2.gz	FNDQHSCMVBEJKL-UHFFFAOYSA-N	-1	1	328.413	0.691	20	50		ECGDMM
O=C(NNc1cccc([N+](=O)[O-])c1)c1ccc(-c2nnn[n-]2)nc1	ZINC000826449270	607713249	/nfs/dbraw/zinc/71/32/49/607713249.db2.gz	JLECFPQASRGEQN-UHFFFAOYSA-N	-1	1	326.276	0.927	20	50		ECGDMM
O=C(NNc1cccc([N+](=O)[O-])c1)c1ccc(-c2nn[n-]n2)nc1	ZINC000826449270	607713251	/nfs/dbraw/zinc/71/32/51/607713251.db2.gz	JLECFPQASRGEQN-UHFFFAOYSA-N	-1	1	326.276	0.927	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1C[C@H](C)N(C(=O)[O-])C[C@@H]1C	ZINC000833918692	605790670	/nfs/dbraw/zinc/79/06/70/605790670.db2.gz	VQPKWCIJVZDZEA-YUMQZZPRSA-N	-1	1	341.393	0.879	20	50		ECGDMM
C[C@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)c2ccccc2Cl)C1	ZINC000828023793	601952740	/nfs/dbraw/zinc/95/27/40/601952740.db2.gz	CCAJKSFCNGQYFH-HNNXBMFYSA-N	-1	1	339.779	0.898	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1C[C@H](C)N(C(=O)[O-])C[C@H]1C	ZINC000833918691	605790881	/nfs/dbraw/zinc/79/08/81/605790881.db2.gz	VQPKWCIJVZDZEA-SFYZADRCSA-N	-1	1	341.393	0.879	20	50		ECGDMM
CC(C)[C@H](C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)N(C)C	ZINC000824184976	608576625	/nfs/dbraw/zinc/57/66/25/608576625.db2.gz	PGAUJUIRLHDHNI-LLVKDONJSA-N	-1	1	338.803	0.944	20	50		ECGDMM
O=C(Cn1cnc(-c2nn[n-]n2)n1)NN=c1ccc2ccccc2[nH]1	ZINC000826425482	609263473	/nfs/dbraw/zinc/26/34/73/609263473.db2.gz	GDNSREYTDLKZPM-UHFFFAOYSA-N	-1	1	336.319	0.150	20	50		ECGDMM
O=C([O-])N1CC(C(=O)NNC(=O)c2ccc(Br)s2)C1	ZINC000834044825	605508594	/nfs/dbraw/zinc/50/85/94/605508594.db2.gz	JMHWIPVAIYKVNI-UHFFFAOYSA-N	-1	1	348.178	0.881	20	50		ECGDMM
CCO/C=C(\C#N)C(=O)N(C)CCCc1[nH]nc(N)c1-c1nnn[n-]1	ZINC000825582369	608555980	/nfs/dbraw/zinc/55/59/80/608555980.db2.gz	KAYPRPIQESGSII-CMDGGOBGSA-N	-1	1	345.367	0.007	20	50		ECGDMM
CCO/C=C(\C#N)C(=O)N(C)CCCc1[nH]nc(N)c1-c1nn[n-]n1	ZINC000825582369	608555982	/nfs/dbraw/zinc/55/59/82/608555982.db2.gz	KAYPRPIQESGSII-CMDGGOBGSA-N	-1	1	345.367	0.007	20	50		ECGDMM
O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1[nH]nc2c1CCC2	ZINC000826445620	608579010	/nfs/dbraw/zinc/57/90/10/608579010.db2.gz	BRGGXOXOALYYDN-UHFFFAOYSA-N	-1	1	345.754	0.884	20	50		ECGDMM
C[C@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)c2ccc(C#N)cc2)C1	ZINC000828024468	601913856	/nfs/dbraw/zinc/91/38/56/601913856.db2.gz	PIEBTZLVPIPTPU-INIZCTEOSA-N	-1	1	330.344	0.116	20	50		ECGDMM
C[C@@H](CN1CCOCC1)C(=O)NN=CC1CCN(C(=O)[O-])CC1	ZINC000824908291	603857199	/nfs/dbraw/zinc/85/71/99/603857199.db2.gz	SNNCWOXBZXILCO-LBPRGKRZSA-N	-1	1	326.397	0.447	20	50		ECGDMM
Cc1ccc(C(=O)NNC(=O)CN(C)C2CCN(C(=O)[O-])CC2)cc1	ZINC000830225598	603988861	/nfs/dbraw/zinc/98/88/61/603988861.db2.gz	RFQPLPSSOLDQQB-UHFFFAOYSA-N	-1	1	348.403	0.830	20	50		ECGDMM
O=C([O-])N1CC[C@@](F)(C(=O)NN=c2[nH]c(=O)c3ccccc3[nH]2)C1	ZINC000831908746	604005651	/nfs/dbraw/zinc/00/56/51/604005651.db2.gz	VHGAPXGHRZXTEI-AWEZNQCLSA-N	-1	1	335.295	0.871	20	50		ECGDMM
O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1cc(F)c(F)cc1F	ZINC000826425466	607398058	/nfs/dbraw/zinc/39/80/58/607398058.db2.gz	FNICZHBHFYGXPK-UHFFFAOYSA-N	-1	1	339.241	0.019	20	50		ECGDMM
C[C@@H]1CN(CC(=O)NNC(=O)c2ccccc2Cl)C[C@H]1C(=O)[O-]	ZINC000828438131	601539885	/nfs/dbraw/zinc/53/98/85/601539885.db2.gz	CSSMIMCTMXEDBO-MWLCHTKSSA-N	-1	1	339.779	0.754	20	50		ECGDMM
O=C([O-])N1CCO[C@@H](C(=O)NNc2nc(C(F)(F)F)cs2)C1	ZINC000831742926	605397164	/nfs/dbraw/zinc/39/71/64/605397164.db2.gz	WDNQTZOQPCNTEE-RXMQYKEDSA-N	-1	1	340.283	0.984	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1C[C@H](CNC(=O)[O-])C[C@H]1C	ZINC000833918256	605920463	/nfs/dbraw/zinc/92/04/63/605920463.db2.gz	RMDKTXAMWLONCA-APPZFPTMSA-N	-1	1	341.393	0.784	20	50		ECGDMM
O=C(NNc1ncccc1[N+](=O)[O-])c1ccc(-c2nnn[n-]2)s1	ZINC000823284068	607054698	/nfs/dbraw/zinc/05/46/98/607054698.db2.gz	BKEURTYINAGVSC-UHFFFAOYSA-N	-1	1	332.305	0.988	20	50		ECGDMM
O=C(NNc1ncccc1[N+](=O)[O-])c1ccc(-c2nn[n-]n2)s1	ZINC000823284068	607054700	/nfs/dbraw/zinc/05/47/00/607054700.db2.gz	BKEURTYINAGVSC-UHFFFAOYSA-N	-1	1	332.305	0.988	20	50		ECGDMM
C[C@@H]1CN(CC(=O)NNC(=O)c2cccc(Cl)c2)C[C@@H]1C(=O)[O-]	ZINC000828438121	601513202	/nfs/dbraw/zinc/51/32/02/601513202.db2.gz	COIDGLBCXUVENL-SKDRFNHKSA-N	-1	1	339.779	0.754	20	50		ECGDMM
O=C([O-])N1CCO[C@H](CC(=O)NNC(=O)c2cc3ccccc3o2)C1	ZINC000831387159	604888630	/nfs/dbraw/zinc/88/86/30/604888630.db2.gz	CBLRXSDYVFJTOB-LLVKDONJSA-N	-1	1	347.327	0.963	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)CC(C)(C)NC(=O)[O-])[nH]c1C	ZINC000833860958	605440853	/nfs/dbraw/zinc/44/08/53/605440853.db2.gz	IVETVVOLAUJKKO-UHFFFAOYSA-N	-1	1	339.352	0.841	20	50		ECGDMM
O=C(Cn1ccnc1-c1nnn[n-]1)NNC(=O)c1ccccc1Cl	ZINC000826425189	608147752	/nfs/dbraw/zinc/14/77/52/608147752.db2.gz	SSJBJRBTPAJJIB-UHFFFAOYSA-N	-1	1	346.738	0.178	20	50		ECGDMM
O=C(Cn1ccnc1-c1nn[n-]n1)NNC(=O)c1ccccc1Cl	ZINC000826425189	608147754	/nfs/dbraw/zinc/14/77/54/608147754.db2.gz	SSJBJRBTPAJJIB-UHFFFAOYSA-N	-1	1	346.738	0.178	20	50		ECGDMM
CCCn1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[n-]n2)nn1	ZINC000825357074	608340775	/nfs/dbraw/zinc/34/07/75/608340775.db2.gz	XEZRZTQFYHOBKM-UHFFFAOYSA-N	-1	1	346.355	0.737	20	50		ECGDMM
O=C([O-])N1CCO[C@@H](C(=O)NNC(=O)c2ccc(Cl)cc2O)C1	ZINC000831736743	604828707	/nfs/dbraw/zinc/82/87/07/604828707.db2.gz	UIGHJGDSBMKTNR-SNVBAGLBSA-N	-1	1	343.723	0.185	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1C[C@@H](C)N(C(=O)[O-])C[C@@H]1C	ZINC000833918690	605791161	/nfs/dbraw/zinc/79/11/61/605791161.db2.gz	VQPKWCIJVZDZEA-JGVFFNPUSA-N	-1	1	341.393	0.879	20	50		ECGDMM
O=C(Cn1ccnc1-c1nnn[n-]1)NNC(=O)c1ccc(Cl)cc1	ZINC000826425159	608013227	/nfs/dbraw/zinc/01/32/27/608013227.db2.gz	RTSUKWBUSWCZAA-UHFFFAOYSA-N	-1	1	346.738	0.178	20	50		ECGDMM
O=C(Cn1ccnc1-c1nn[n-]n1)NNC(=O)c1ccc(Cl)cc1	ZINC000826425159	608013228	/nfs/dbraw/zinc/01/32/28/608013228.db2.gz	RTSUKWBUSWCZAA-UHFFFAOYSA-N	-1	1	346.738	0.178	20	50		ECGDMM
O=C(Cn1ccnc1-c1nnn[n-]1)NNC(=O)c1cccc(Cl)c1	ZINC000826424726	608890609	/nfs/dbraw/zinc/89/06/09/608890609.db2.gz	AAJDIAPPYICXTR-UHFFFAOYSA-N	-1	1	346.738	0.178	20	50		ECGDMM
O=C(Cn1ccnc1-c1nn[n-]n1)NNC(=O)c1cccc(Cl)c1	ZINC000826424726	608890613	/nfs/dbraw/zinc/89/06/13/608890613.db2.gz	AAJDIAPPYICXTR-UHFFFAOYSA-N	-1	1	346.738	0.178	20	50		ECGDMM
Cc1csc(CC(=O)NNC(=O)CN[C@H](C(=O)[O-])C(C)(C)C)n1	ZINC000832989964	602228980	/nfs/dbraw/zinc/22/89/80/602228980.db2.gz	WXPQGKXCDILBEW-GFCCVEGCSA-N	-1	1	342.421	0.230	20	50		ECGDMM
O=C([O-])N1C[C@@H](O)C[C@H]1C(=O)NNC(=O)c1cc2ccccc2o1	ZINC000831736952	603497403	/nfs/dbraw/zinc/49/74/03/603497403.db2.gz	YRHQDVJFLPURSE-UWVGGRQHSA-N	-1	1	333.300	0.307	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCC[C@H]1CN(C)C(=O)[O-]	ZINC000830834454	603769658	/nfs/dbraw/zinc/76/96/58/603769658.db2.gz	HVCNRADKCNLNMJ-VIFPVBQESA-N	-1	1	341.393	0.880	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@@H]2CCN(C(=O)[O-])C2)[nH]c1C	ZINC000833860999	605440701	/nfs/dbraw/zinc/44/07/01/605440701.db2.gz	KAGSNUKBDKHWNH-SECBINFHSA-N	-1	1	337.336	0.405	20	50		ECGDMM
CN1c2ccccc2NC1=C(C#N)C(=O)Cn1ccnc1-c1nnn[n-]1	ZINC000826010862	608889820	/nfs/dbraw/zinc/88/98/20/608889820.db2.gz	PZQLAINOYRAYQD-GDNBJRDFSA-N	-1	1	347.342	0.929	20	50		ECGDMM
CN1c2ccccc2NC1=C(C#N)C(=O)Cn1ccnc1-c1nn[n-]n1	ZINC000826010862	608889821	/nfs/dbraw/zinc/88/98/21/608889821.db2.gz	PZQLAINOYRAYQD-GDNBJRDFSA-N	-1	1	347.342	0.929	20	50		ECGDMM
Cc1oc(-n2cccc2)c(-c2nnn[n-]2)c1C(=O)NN(C)C(N)=O	ZINC000826340968	609395793	/nfs/dbraw/zinc/39/57/93/609395793.db2.gz	QMGFEAZNKQPYMK-UHFFFAOYSA-N	-1	1	330.308	0.214	20	50		ECGDMM
Cc1oc(-n2cccc2)c(-c2nn[n-]n2)c1C(=O)NN(C)C(N)=O	ZINC000826340968	609395795	/nfs/dbraw/zinc/39/57/95/609395795.db2.gz	QMGFEAZNKQPYMK-UHFFFAOYSA-N	-1	1	330.308	0.214	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)[C@H]1[C@H](C)OC(C)(C)N1C(=O)[O-]	ZINC000830830156	603758838	/nfs/dbraw/zinc/75/88/38/603758838.db2.gz	VHPPXOKEQZXUKU-JGVFFNPUSA-N	-1	1	342.377	0.716	20	50		ECGDMM
O=C(C[C@@H]1CN(C(=O)[O-])CCO1)NN=c1[nH]c(=O)c2ccccc2[nH]1	ZINC000831388265	605398695	/nfs/dbraw/zinc/39/86/95/605398695.db2.gz	VECRINLDGOVYNC-SECBINFHSA-N	-1	1	347.331	0.547	20	50		ECGDMM
O=C([O-])Nc1cnc(C(=O)NN=c2[nH]c(=O)c3ccccc3[nH]2)cn1	ZINC000834276867	606069609	/nfs/dbraw/zinc/06/96/09/606069609.db2.gz	AOFCDZKNPWOSCO-UHFFFAOYSA-N	-1	1	341.287	0.972	20	50		ECGDMM
Cc1onc(CC(=O)NNc2cc(Cl)ccn2)c1-c1nnn[n-]1	ZINC000826348406	609472881	/nfs/dbraw/zinc/47/28/81/609472881.db2.gz	KROZHMXFXONOHJ-UHFFFAOYSA-N	-1	1	334.727	0.897	20	50		ECGDMM
Cc1onc(CC(=O)NNc2cc(Cl)ccn2)c1-c1nn[n-]n1	ZINC000826348406	609472886	/nfs/dbraw/zinc/47/28/86/609472886.db2.gz	KROZHMXFXONOHJ-UHFFFAOYSA-N	-1	1	334.727	0.897	20	50		ECGDMM
O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000826446872	607465064	/nfs/dbraw/zinc/46/50/64/607465064.db2.gz	CBIJRROTVSCUJN-UHFFFAOYSA-N	-1	1	342.275	0.632	20	50		ECGDMM
O=C([O-])N1CC(OCC(=O)NNC(=O)c2cc3ccccc3o2)C1	ZINC000831537711	603495511	/nfs/dbraw/zinc/49/55/11/603495511.db2.gz	JLCOPAGNCNSTNT-UHFFFAOYSA-N	-1	1	333.300	0.573	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N[C@H]1CCC[C@H]1CNC(=O)[O-]	ZINC000830834637	603769598	/nfs/dbraw/zinc/76/95/98/603769598.db2.gz	JHVLBNAIELZLPO-IUCAKERBSA-N	-1	1	341.393	0.832	20	50		ECGDMM
Cc1ccc(C(=O)NNC(=O)CN(C[C@@H](C)C(=O)[O-])C2CC2)cc1	ZINC000832912077	604740390	/nfs/dbraw/zinc/74/03/90/604740390.db2.gz	TYXKGNFBARHCDT-GFCCVEGCSA-N	-1	1	333.388	0.941	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@H](CC)NC(=O)[O-])[nH]c1C	ZINC000833861717	605442231	/nfs/dbraw/zinc/44/22/31/605442231.db2.gz	VATMLPWPKQFJAC-VIFPVBQESA-N	-1	1	325.325	0.451	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)C[C@](C)(O)C2CC2)o1	ZINC000824358330	607889367	/nfs/dbraw/zinc/88/93/67/607889367.db2.gz	HGKSPEUINSYKJR-AWEZNQCLSA-N	-1	1	335.368	0.972	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCC[C@H]1CNC(=O)[O-]	ZINC000830834825	603769613	/nfs/dbraw/zinc/76/96/13/603769613.db2.gz	PUBVVAPDMCPSRH-QMMMGPOBSA-N	-1	1	327.366	0.538	20	50		ECGDMM
Cc1nc(-c2ccccc2)oc1C(=O)NNC(=O)NCCNC(=O)[O-]	ZINC000830696871	603803644	/nfs/dbraw/zinc/80/36/44/603803644.db2.gz	AGWDGYMUBNRASU-UHFFFAOYSA-N	-1	1	347.331	0.862	20	50		ECGDMM
CC(=NNC(=O)[C@H](C)CN1CCOCC1)[C@H]1CCCCN1C(=O)[O-]	ZINC000823528196	604086983	/nfs/dbraw/zinc/08/69/83/604086983.db2.gz	QUHSOYOVWBJONO-TZMCWYRMSA-N	-1	1	340.424	0.979	20	50		ECGDMM
C[C@@H]1CN(CC(=O)NNC(=O)c2cccc(Cl)c2)C[C@H]1C(=O)[O-]	ZINC000828438118	601512966	/nfs/dbraw/zinc/51/29/66/601512966.db2.gz	COIDGLBCXUVENL-BXKDBHETSA-N	-1	1	339.779	0.754	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCN(C(=O)[O-])[C@@H](C)C1	ZINC000830834202	603769953	/nfs/dbraw/zinc/76/99/53/603769953.db2.gz	FZRZFHDSCCAZIU-ZETCQYMHSA-N	-1	1	327.366	0.490	20	50		ECGDMM
O=C([O-])NCC(=O)NNC(=O)c1csc(-c2ccc(O)cc2)n1	ZINC000834203192	605471521	/nfs/dbraw/zinc/47/15/21/605471521.db2.gz	NAZKTJXXNVKKSV-UHFFFAOYSA-N	-1	1	336.329	0.544	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@H](NC(=O)[O-])C[C@@H]1C	ZINC000830834414	605528851	/nfs/dbraw/zinc/52/88/51/605528851.db2.gz	HCYOMGYQITUWRC-CBAPKCEASA-N	-1	1	341.393	0.926	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCC[C@@H]1CNC(=O)[O-]	ZINC000830834824	603769904	/nfs/dbraw/zinc/76/99/04/603769904.db2.gz	PUBVVAPDMCPSRH-MRVPVSSYSA-N	-1	1	327.366	0.538	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)[C@]2(O)CCSC2)o1	ZINC000824352337	608237675	/nfs/dbraw/zinc/23/76/75/608237675.db2.gz	ADVIHEDCVXGXTE-LBPRGKRZSA-N	-1	1	339.381	0.289	20	50		ECGDMM
C[C@@H]1CC[C@@H](C)N1CC(=O)NNC(=O)NC1CCN(C(=O)[O-])CC1	ZINC000825871936	603808501	/nfs/dbraw/zinc/80/85/01/603808501.db2.gz	INTIYJNWZWSHGA-GHMZBOCLSA-N	-1	1	341.412	0.332	20	50		ECGDMM
O=C([O-])N1CCC[C@H]1C(=O)NNC(=O)c1ccc(Cl)cc1O	ZINC000831736651	604001758	/nfs/dbraw/zinc/00/17/58/604001758.db2.gz	RGOZLPPYOZURIO-VIFPVBQESA-N	-1	1	327.724	0.949	20	50		ECGDMM
O=C([O-])N1CC(NC(=O)NNC(=O)c2ccc3ccccc3n2)C1	ZINC000831742947	604622068	/nfs/dbraw/zinc/62/20/68/604622068.db2.gz	XFNXMLNYSDHLDV-UHFFFAOYSA-N	-1	1	329.316	0.541	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)CC[C@@H]1CCN(C(=O)[O-])C1	ZINC000833919052	605458608	/nfs/dbraw/zinc/45/86/08/605458608.db2.gz	ZWIOPYGEZCIFIK-SECBINFHSA-N	-1	1	326.378	0.993	20	50		ECGDMM
O=C([O-])N(CC(=O)NNC(=O)c1ccc(Cl)cc1O)C1CC1	ZINC000834001547	605989493	/nfs/dbraw/zinc/98/94/93/605989493.db2.gz	NIALQFVQYCNXFF-UHFFFAOYSA-N	-1	1	327.724	0.949	20	50		ECGDMM
CN1CCCC[C@@H]1C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1	ZINC000826033916	608578564	/nfs/dbraw/zinc/57/85/64/608578564.db2.gz	KPVARBCDQQUSHU-SECBINFHSA-N	-1	1	336.787	0.843	20	50		ECGDMM
C[C@@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)c2cccc(Cl)c2)C1	ZINC000828024617	601935554	/nfs/dbraw/zinc/93/55/54/601935554.db2.gz	TWWOUTSJDGBFSU-OAHLLOKOSA-N	-1	1	339.779	0.898	20	50		ECGDMM
N#Cc1csc(C(=O)NNC(=O)NC2CCN(C(=O)[O-])CC2)c1	ZINC000831161688	603800654	/nfs/dbraw/zinc/80/06/54/603800654.db2.gz	IYJXPJLTQKHPPE-UHFFFAOYSA-N	-1	1	337.361	0.706	20	50		ECGDMM
O=C([O-])NCC(=O)NNC(=O)c1ccc(Nc2ccncc2)cc1	ZINC000834203270	605455441	/nfs/dbraw/zinc/45/54/41/605455441.db2.gz	LZSWCDCBRRKRNV-UHFFFAOYSA-N	-1	1	329.316	0.276	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)[C@]1(C)CCCN(C(=O)[O-])C1	ZINC000833918050	605864970	/nfs/dbraw/zinc/86/49/70/605864970.db2.gz	NIHCLEQGYTVCCK-CYBMUJFWSA-N	-1	1	326.378	0.993	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)c2cccc(=O)n2C)o1	ZINC000824359666	607936354	/nfs/dbraw/zinc/93/63/54/607936354.db2.gz	ZRDVUCIPJGKMDC-UHFFFAOYSA-N	-1	1	344.335	0.434	20	50		ECGDMM
C[C@@H](CN1CCOCC1)C(=O)NN=Cc1ccc(NC(=O)[O-])nc1	ZINC000824906056	603484327	/nfs/dbraw/zinc/48/43/27/603484327.db2.gz	AVRJUPRSPMMOFW-NSHDSACASA-N	-1	1	335.364	0.590	20	50		ECGDMM
O=C([O-])NCC(=O)NN=CC1(CN2CCOCC2)CCCCC1	ZINC000834200113	605381409	/nfs/dbraw/zinc/38/14/09/605381409.db2.gz	YKGDEPAJNKDFQY-UHFFFAOYSA-N	-1	1	326.397	0.639	20	50		ECGDMM
C[C@@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)c2ccccc2Cl)C1	ZINC000828023794	601953197	/nfs/dbraw/zinc/95/31/97/601953197.db2.gz	CCAJKSFCNGQYFH-OAHLLOKOSA-N	-1	1	339.779	0.898	20	50		ECGDMM
CC(=NNC(=O)[C@@H](C)CN1CCOCC1)[C@H]1CCCCN1C(=O)[O-]	ZINC000823528193	604087196	/nfs/dbraw/zinc/08/71/96/604087196.db2.gz	QUHSOYOVWBJONO-GXTWGEPZSA-N	-1	1	340.424	0.979	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)NC[C@@H]1CCN(C(=O)[O-])C1	ZINC000833916947	605385337	/nfs/dbraw/zinc/38/53/37/605385337.db2.gz	DINYDDHUQISIPN-QMMMGPOBSA-N	-1	1	327.366	0.395	20	50		ECGDMM
CCO/C=C(/C#N)C(=O)N(C)CCCc1[nH]nc(N)c1-c1nnn[n-]1	ZINC000825582370	608556407	/nfs/dbraw/zinc/55/64/07/608556407.db2.gz	KAYPRPIQESGSII-HJWRWDBZSA-N	-1	1	345.367	0.007	20	50		ECGDMM
CCO/C=C(/C#N)C(=O)N(C)CCCc1[nH]nc(N)c1-c1nn[n-]n1	ZINC000825582370	608556408	/nfs/dbraw/zinc/55/64/08/608556408.db2.gz	KAYPRPIQESGSII-HJWRWDBZSA-N	-1	1	345.367	0.007	20	50		ECGDMM
COc1cccc(NNC(=O)Cc2noc(C)c2-c2nnn[n-]2)n1	ZINC000826216859	609262924	/nfs/dbraw/zinc/26/29/24/609262924.db2.gz	QFOXVYNYLAKDBG-UHFFFAOYSA-N	-1	1	330.308	0.253	20	50		ECGDMM
COc1cccc(NNC(=O)Cc2noc(C)c2-c2nn[n-]n2)n1	ZINC000826216859	609262925	/nfs/dbraw/zinc/26/29/25/609262925.db2.gz	QFOXVYNYLAKDBG-UHFFFAOYSA-N	-1	1	330.308	0.253	20	50		ECGDMM
O=C([N-]NC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(F)cn1	ZINC000826445177	609500785	/nfs/dbraw/zinc/50/07/85/609500785.db2.gz	JTNFDCSQRQXPBO-UHFFFAOYSA-N	-1	1	327.279	0.476	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N[C@H]1CCC[C@@H]1CNC(=O)[O-]	ZINC000830834635	603769778	/nfs/dbraw/zinc/76/97/78/603769778.db2.gz	JHVLBNAIELZLPO-BDAKNGLRSA-N	-1	1	341.393	0.832	20	50		ECGDMM
C[C@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)c2cccc(C#N)c2)C1	ZINC000828024060	601935478	/nfs/dbraw/zinc/93/54/78/601935478.db2.gz	FDGCEMUFSFGSEX-INIZCTEOSA-N	-1	1	330.344	0.116	20	50		ECGDMM
O=C([O-])N1CCO[C@H](C(=O)NNC(=O)c2ccc(Cl)cc2O)C1	ZINC000831736742	604828653	/nfs/dbraw/zinc/82/86/53/604828653.db2.gz	UIGHJGDSBMKTNR-JTQLQIEISA-N	-1	1	343.723	0.185	20	50		ECGDMM
C[C@H](C[N@H+](CC(=O)N[N-]C(=O)c1cccs1)C1CC1)C(=O)[O-]	ZINC000833516714	605240058	/nfs/dbraw/zinc/24/00/58/605240058.db2.gz	UNTRNMQVRJPKGR-SECBINFHSA-N	-1	1	325.390	0.694	20	50		ECGDMM
C[C@H](C[N@@H+](CC(=O)N[N-]C(=O)c1cccs1)C1CC1)C(=O)[O-]	ZINC000833516714	605240059	/nfs/dbraw/zinc/24/00/59/605240059.db2.gz	UNTRNMQVRJPKGR-SECBINFHSA-N	-1	1	325.390	0.694	20	50		ECGDMM
CN(C)c1nccc(NNC(=O)C[C@H]2CSCCN2C(=O)[O-])n1	ZINC000828080995	605315811	/nfs/dbraw/zinc/31/58/11/605315811.db2.gz	KTYCHVWAWRRDAS-VIFPVBQESA-N	-1	1	340.409	0.471	20	50		ECGDMM
N#Cc1ccc(CN2CCC(=NNC(=O)CNC(=O)[O-])CC2)cc1	ZINC000833971510	605382623	/nfs/dbraw/zinc/38/26/23/605382623.db2.gz	IQOAKMWOGFDEIU-UHFFFAOYSA-N	-1	1	329.360	0.894	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@@H](NC(=O)[O-])C[C@H]1C	ZINC000830834417	605529270	/nfs/dbraw/zinc/52/92/70/605529270.db2.gz	HCYOMGYQITUWRC-VXNVDRBHSA-N	-1	1	341.393	0.926	20	50		ECGDMM
O=C([O-])NCCCC(=O)NNC(=O)c1cccc(-n2cccn2)n1	ZINC000834230360	605975045	/nfs/dbraw/zinc/97/50/45/605975045.db2.gz	YABQARZPNHWBGP-UHFFFAOYSA-N	-1	1	332.320	0.076	20	50		ECGDMM
O=C([O-])NCCCC(=O)NNC(=O)c1cnc(-c2ccccc2)[nH]1	ZINC000834232482	605980262	/nfs/dbraw/zinc/98/02/62/605980262.db2.gz	RKJXGGRGOPKXQT-UHFFFAOYSA-N	-1	1	331.332	0.886	20	50		ECGDMM
CC(=NNC(=O)c1ccc(C#N)cc1)C1=S=C(c2nn[n-]n2)C=C1	ZINC000823948553	608094431	/nfs/dbraw/zinc/09/44/31/608094431.db2.gz	RRNVRECJVSSZSU-UHFFFAOYSA-N	-1	1	337.368	0.873	20	50		ECGDMM
O=C([O-])N1C[C@H](O)C[C@H]1C(=O)NNC(=O)c1cc2ccccc2o1	ZINC000831736954	603497418	/nfs/dbraw/zinc/49/74/18/603497418.db2.gz	YRHQDVJFLPURSE-ZJUUUORDSA-N	-1	1	333.300	0.307	20	50		ECGDMM
Cc1ccccc1CC(=O)NNC(=O)CN1C[C@H](C)[C@H](C(=O)[O-])C1	ZINC000832977277	604488585	/nfs/dbraw/zinc/48/85/85/604488585.db2.gz	HFRMVUBRSBIFLP-GXTWGEPZSA-N	-1	1	333.388	0.337	20	50		ECGDMM
O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1ncccc1O	ZINC000826445669	608574940	/nfs/dbraw/zinc/57/49/40/608574940.db2.gz	FCMUMTXXYKPOSI-UHFFFAOYSA-N	-1	1	332.711	0.773	20	50		ECGDMM
C[C@H]1CN(CC(=O)NNC(=O)c2ccccc2Cl)C[C@H]1C(=O)[O-]	ZINC000828438129	601539981	/nfs/dbraw/zinc/53/99/81/601539981.db2.gz	CSSMIMCTMXEDBO-GXSJLCMTSA-N	-1	1	339.779	0.754	20	50		ECGDMM
C[C@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)c2cccc(Cl)c2)C1	ZINC000828024616	601935367	/nfs/dbraw/zinc/93/53/67/601935367.db2.gz	TWWOUTSJDGBFSU-HNNXBMFYSA-N	-1	1	339.779	0.898	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)[C@H]1[C@@H](C)OC(C)(C)N1C(=O)[O-]	ZINC000830830155	603759023	/nfs/dbraw/zinc/75/90/23/603759023.db2.gz	VHPPXOKEQZXUKU-HTQZYQBOSA-N	-1	1	342.377	0.716	20	50		ECGDMM
O=C([O-])NCCNC(=O)NNC(=O)c1cc(F)c(Cl)cc1F	ZINC000834243003	605839296	/nfs/dbraw/zinc/83/92/96/605839296.db2.gz	DOFZLISQWNNEDZ-UHFFFAOYSA-N	-1	1	336.682	0.830	20	50		ECGDMM
O=C([O-])N1C[C@@H](O)C[C@@H]1C(=O)NNC(=O)c1cc2ccccc2o1	ZINC000831736953	603497229	/nfs/dbraw/zinc/49/72/29/603497229.db2.gz	YRHQDVJFLPURSE-VHSXEESVSA-N	-1	1	333.300	0.307	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)[O-]	ZINC000830830157	603759167	/nfs/dbraw/zinc/75/91/67/603759167.db2.gz	VHPPXOKEQZXUKU-SFYZADRCSA-N	-1	1	342.377	0.716	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)[C@@H]1[C@H](C)OC(C)(C)N1C(=O)[O-]	ZINC000830830158	603759368	/nfs/dbraw/zinc/75/93/68/603759368.db2.gz	VHPPXOKEQZXUKU-YUMQZZPRSA-N	-1	1	342.377	0.716	20	50		ECGDMM
Cc1ccccc1CC(=O)NNC(=O)CN1C[C@H](C)[C@@H](C(=O)[O-])C1	ZINC000832977278	604488543	/nfs/dbraw/zinc/48/85/43/604488543.db2.gz	HFRMVUBRSBIFLP-JSGCOSHPSA-N	-1	1	333.388	0.337	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@H](NC(=O)[O-])C[C@H]1C	ZINC000830834409	605528884	/nfs/dbraw/zinc/52/88/84/605528884.db2.gz	HCYOMGYQITUWRC-APPZFPTMSA-N	-1	1	341.393	0.926	20	50		ECGDMM
O=C([O-])NCCCC(=O)NNC(=O)c1cc(O)cc([N+](=O)[O-])c1	ZINC000834230041	605788161	/nfs/dbraw/zinc/78/81/61/605788161.db2.gz	OVMLBJPDVKVWKO-UHFFFAOYSA-N	-1	1	326.265	0.109	20	50		ECGDMM
Cc1nc(C(=O)NNC(=O)NC2CCN(C(=O)[O-])CC2)c(C)s1	ZINC000833912984	605868302	/nfs/dbraw/zinc/86/83/02/605868302.db2.gz	RYVBHOUVHSUUFC-UHFFFAOYSA-N	-1	1	341.393	0.846	20	50		ECGDMM
O=C([O-])N1CCOC[C@@H]1C(=O)NNC(=O)c1cc2ccccc2o1	ZINC000831736745	603497471	/nfs/dbraw/zinc/49/74/71/603497471.db2.gz	UKQGNRGRAOCMHU-SNVBAGLBSA-N	-1	1	333.300	0.573	20	50		ECGDMM
CC(=NNC(=O)c1ccc(O)c(Cl)c1)c1cn(CC(=O)[O-])nn1	ZINC000825804755	604786659	/nfs/dbraw/zinc/78/66/59/604786659.db2.gz	WDUCZQHVYOHJCQ-UHFFFAOYSA-N	-1	1	337.723	0.876	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CCN(C(=O)[O-])[C@@H](C)[C@@H]1C	ZINC000833918948	606016001	/nfs/dbraw/zinc/01/60/01/606016001.db2.gz	XBRBESKEGQKBCO-IUCAKERBSA-N	-1	1	341.393	0.879	20	50		ECGDMM
CC(C)CC(=O)NNC(=O)[C@H](C)N1CCN(CCC(=O)[O-])C[C@H]1C	ZINC000833473845	605195504	/nfs/dbraw/zinc/19/55/04/605195504.db2.gz	POUQNXPHWDBGMG-OLZOCXBDSA-N	-1	1	342.440	0.049	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@H]([C@@H](C)NC(=O)[O-])C1	ZINC000833916931	605513823	/nfs/dbraw/zinc/51/38/23/605513823.db2.gz	DFEPBYPCUSHWFH-APPZFPTMSA-N	-1	1	341.393	0.784	20	50		ECGDMM
O=C([O-])N1CCC(NC(=O)NNC(=O)c2ccc3cc[nH]c3n2)CC1	ZINC000834046816	605698680	/nfs/dbraw/zinc/69/86/80/605698680.db2.gz	DVDPJIAHRGWERF-UHFFFAOYSA-N	-1	1	346.347	0.649	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)NC[C@H](NC(=O)[O-])C1CC1	ZINC000833918646	605816903	/nfs/dbraw/zinc/81/69/03/605816903.db2.gz	UPXORGHHYWXGKC-QMMMGPOBSA-N	-1	1	327.366	0.442	20	50		ECGDMM
CN(C)c1nccc(NNC(=O)C[C@@H]2CSCCN2C(=O)[O-])n1	ZINC000828080992	605315528	/nfs/dbraw/zinc/31/55/28/605315528.db2.gz	KTYCHVWAWRRDAS-SECBINFHSA-N	-1	1	340.409	0.471	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@H](NC(=O)[O-])C(C)C)[nH]c1C	ZINC000833860994	605441254	/nfs/dbraw/zinc/44/12/54/605441254.db2.gz	JYMHRAIMIJLWBF-SNVBAGLBSA-N	-1	1	339.352	0.697	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)[C@@H]2[C@H]3CCCO[C@H]32)o1	ZINC000824352473	609150544	/nfs/dbraw/zinc/15/05/44/609150544.db2.gz	FKVFGQBNNDUXTQ-NQMVMOMDSA-N	-1	1	333.352	0.846	20	50		ECGDMM
COc1cccc(=NNC(=O)Nc2nn(C)cc2-c2nn[n-]n2)[nH]1	ZINC000826216963	609158826	/nfs/dbraw/zinc/15/88/26/609158826.db2.gz	TYAPZKJEPCMCBA-UHFFFAOYSA-N	-1	1	330.312	0.152	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)NC[C@H]1CCN(C(=O)[O-])C1	ZINC000833916946	605385465	/nfs/dbraw/zinc/38/54/65/605385465.db2.gz	DINYDDHUQISIPN-MRVPVSSYSA-N	-1	1	327.366	0.395	20	50		ECGDMM
Cn1cc(-c2nn[n-]n2)c(NC(=O)NNc2ccc(Cl)nn2)n1	ZINC000826356962	608814747	/nfs/dbraw/zinc/81/47/47/608814747.db2.gz	MGYDGPQZDUICFF-UHFFFAOYSA-N	-1	1	335.719	0.192	20	50		ECGDMM
C[C@@H](CN(CC(=O)NNC(=O)c1cccc(C#N)c1)C1CC1)C(=O)[O-]	ZINC000833516735	604607558	/nfs/dbraw/zinc/60/75/58/604607558.db2.gz	VADPENNOYBDULX-NSHDSACASA-N	-1	1	344.371	0.504	20	50		ECGDMM
CC(C)CC(=O)NNC(=O)[C@@H](C)N1CCN(CCC(=O)[O-])C[C@@H]1C	ZINC000833473847	605195161	/nfs/dbraw/zinc/19/51/61/605195161.db2.gz	POUQNXPHWDBGMG-QWHCGFSZSA-N	-1	1	342.440	0.049	20	50		ECGDMM
COCCN(CCNC(=O)NNC(=O)c1scnc1C)C(=O)[O-]	ZINC000833885786	605406253	/nfs/dbraw/zinc/40/62/53/605406253.db2.gz	KHRJSBYUNVRBAP-UHFFFAOYSA-N	-1	1	345.381	0.022	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@@H]2CCCN2C(=O)[O-])[nH]c1C	ZINC000833862080	605442248	/nfs/dbraw/zinc/44/22/48/605442248.db2.gz	YXOFTGUZPOWNJJ-JTQLQIEISA-N	-1	1	337.336	0.547	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@H]2CCCN2C(=O)[O-])[nH]c1C	ZINC000833862083	605442342	/nfs/dbraw/zinc/44/23/42/605442342.db2.gz	YXOFTGUZPOWNJJ-SNVBAGLBSA-N	-1	1	337.336	0.547	20	50		ECGDMM
CC(=NNC(=O)C(=O)N1CCCC1)c1ccc(-c2nn[n-]n2)s1	ZINC000823942753	608094063	/nfs/dbraw/zinc/09/40/63/608094063.db2.gz	IRBDTEXVEDXQLA-UHFFFAOYSA-N	-1	1	333.377	0.391	20	50		ECGDMM
Cc1cc(CC(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)[nH]n1	ZINC000826266597	608578633	/nfs/dbraw/zinc/57/86/33/608578633.db2.gz	UXOLLNJQEAMWIZ-UHFFFAOYSA-N	-1	1	333.743	0.632	20	50		ECGDMM
CC(C)(C)c1ccc(NNC(=O)Cn2cnc(-c3nn[n-]n3)n2)cc1	ZINC000824136421	609263199	/nfs/dbraw/zinc/26/31/99/609263199.db2.gz	QHYRFCNUYVCMPJ-UHFFFAOYSA-N	-1	1	341.379	0.899	20	50		ECGDMM
CC(C)CCC(=O)NNC(=O)N1CCN(CCC(=O)[O-])C[C@H]1C	ZINC000833481363	605048981	/nfs/dbraw/zinc/04/89/81/605048981.db2.gz	SNDVCSZFXUZJBU-GFCCVEGCSA-N	-1	1	328.413	0.644	20	50		ECGDMM
CC(C)CC(=O)NNC(=O)[C@H](C)N1CCN(CCC(=O)[O-])C[C@@H]1C	ZINC000833473850	605195245	/nfs/dbraw/zinc/19/52/45/605195245.db2.gz	POUQNXPHWDBGMG-STQMWFEESA-N	-1	1	342.440	0.049	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@H]2CCN(C(=O)[O-])C2)[nH]c1C	ZINC000833861018	605441073	/nfs/dbraw/zinc/44/10/73/605441073.db2.gz	KAGSNUKBDKHWNH-VIFPVBQESA-N	-1	1	337.336	0.405	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@@H]([C@H](C)NC(=O)[O-])C1	ZINC000833916936	605513862	/nfs/dbraw/zinc/51/38/62/605513862.db2.gz	DFEPBYPCUSHWFH-IONNQARKSA-N	-1	1	341.393	0.784	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1C[C@H](CNC(=O)[O-])C[C@@H]1C	ZINC000833918257	605920529	/nfs/dbraw/zinc/92/05/29/605920529.db2.gz	RMDKTXAMWLONCA-CBAPKCEASA-N	-1	1	341.393	0.784	20	50		ECGDMM
C[C@@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)c2ccc(C#N)cc2)C1	ZINC000828024470	601913713	/nfs/dbraw/zinc/91/37/13/601913713.db2.gz	PIEBTZLVPIPTPU-MRXNPFEDSA-N	-1	1	330.344	0.116	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)[C@@H](C)CN(C)C(=O)[O-])[nH]c1C	ZINC000833860633	605441201	/nfs/dbraw/zinc/44/12/01/605441201.db2.gz	BGSWZSWBWYYFEF-QMMMGPOBSA-N	-1	1	339.352	0.651	20	50		ECGDMM
CC(C[C@@H]1CCCN1C(=O)[O-])=NNC(=O)[C@H](C)CN1CCOCC1	ZINC000824760143	605460404	/nfs/dbraw/zinc/46/04/04/605460404.db2.gz	SGJJTYLCEDNAOI-OCCSQVGLSA-N	-1	1	340.424	0.979	20	50		ECGDMM
O=C([O-])N1CC(OCC(=O)NNC(=O)c2ccc(Cl)cc2O)C1	ZINC000831537733	603471198	/nfs/dbraw/zinc/47/11/98/603471198.db2.gz	KJFVGERYQLYJEY-UHFFFAOYSA-N	-1	1	343.723	0.185	20	50		ECGDMM
C[C@H]1CC[C@H](C)N1CC(=O)NNC(=O)NC1CCN(C(=O)[O-])CC1	ZINC000825871938	603808337	/nfs/dbraw/zinc/80/83/37/603808337.db2.gz	INTIYJNWZWSHGA-QWRGUYRKSA-N	-1	1	341.412	0.332	20	50		ECGDMM
CCOC(=O)c1cnc(=NNC(=O)C(C)(C)NC(=O)[O-])[nH]c1C	ZINC000833860932	605440968	/nfs/dbraw/zinc/44/09/68/605440968.db2.gz	IDTFPIDTELCJIN-UHFFFAOYSA-N	-1	1	325.325	0.451	20	50		ECGDMM
O=C([O-])NCC(=O)NNC(=O)NC[C@@H](c1ccco1)N1CCCC1	ZINC000834204912	605490460	/nfs/dbraw/zinc/49/04/60/605490460.db2.gz	ODIDRDYFVRVITF-JTQLQIEISA-N	-1	1	339.352	0.015	20	50		ECGDMM
O=C([O-])NC1(C(=O)NN=c2ncc(F)c[nH]2)Cc2ccccc2C1	ZINC000834154802	605692653	/nfs/dbraw/zinc/69/26/53/605692653.db2.gz	UOWQFHLGTIYECG-UHFFFAOYSA-N	-1	1	331.307	0.864	20	50		ECGDMM
CC(=NNC(=O)CN1CCCC1=O)c1ccc(-c2nn[n-]n2)s1	ZINC000823947994	608093964	/nfs/dbraw/zinc/09/39/64/608093964.db2.gz	BDIDKYHSDVJAST-UHFFFAOYSA-N	-1	1	333.377	0.391	20	50		ECGDMM
C[C@H](CN1CCOCC1)C(=O)NN=CC1CCN(C(=O)[O-])CC1	ZINC000824908290	603857361	/nfs/dbraw/zinc/85/73/61/603857361.db2.gz	SNNCWOXBZXILCO-GFCCVEGCSA-N	-1	1	326.397	0.447	20	50		ECGDMM
Cc1ncsc1C(=O)NNC(=O)N1CC[C@@H](N(C)C(=O)[O-])C1	ZINC000830834987	604076630	/nfs/dbraw/zinc/07/66/30/604076630.db2.gz	UWRQTKDLCVKEPR-MRVPVSSYSA-N	-1	1	327.366	0.490	20	50		ECGDMM
CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)c2ccc(C#N)[nH]2)o1	ZINC000824358855	607710996	/nfs/dbraw/zinc/71/09/96/607710996.db2.gz	QSGFMEPCMXNQJI-UHFFFAOYSA-N	-1	1	327.308	0.935	20	50		ECGDMM
O=C([O-])NCC(=O)NNC(=O)NC[C@H](c1ccco1)N1CCCC1	ZINC000834204913	605490156	/nfs/dbraw/zinc/49/01/56/605490156.db2.gz	ODIDRDYFVRVITF-SNVBAGLBSA-N	-1	1	339.352	0.015	20	50		ECGDMM
O=C([N-]NC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccc(F)cn1	ZINC000826445295	608135081	/nfs/dbraw/zinc/13/50/81/608135081.db2.gz	OBELUGHVSKZJSU-UHFFFAOYSA-N	-1	1	327.279	0.476	20	50		ECGDMM
CN1CCCC[C@H]1C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1	ZINC000826033917	608578584	/nfs/dbraw/zinc/57/85/84/608578584.db2.gz	KPVARBCDQQUSHU-VIFPVBQESA-N	-1	1	336.787	0.843	20	50		ECGDMM
CC(C)(C)OC(=O)NCC(=O)NN=Cc1ccc(-c2nnn[n-]2)o1	ZINC000824109658	609307246	/nfs/dbraw/zinc/30/72/46/609307246.db2.gz	VGCBVWBTJWAMRY-UHFFFAOYSA-N	-1	1	335.324	0.435	20	50		ECGDMM
CC(C)(C)OC(=O)NCC(=O)NN=Cc1ccc(-c2nn[n-]n2)o1	ZINC000824109658	609307248	/nfs/dbraw/zinc/30/72/48/609307248.db2.gz	VGCBVWBTJWAMRY-UHFFFAOYSA-N	-1	1	335.324	0.435	20	50		ECGDMM