smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@H+]1CCO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2nc(C#N)c(Cl)s2)C1	ZINC001054935625	677679548	/nfs/dbraw/zinc/67/95/48/677679548.db2.gz	SFLGTMGPLIXIBZ-URBCHYCLSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2nc(C#N)c(Cl)s2)C1	ZINC001054935625	677679549	/nfs/dbraw/zinc/67/95/49/677679549.db2.gz	SFLGTMGPLIXIBZ-URBCHYCLSA-N	1	1	381.889	1.225	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ncnc4ccc(C#N)cc43)C2)C1	ZINC001164718426	720225068	/nfs/dbraw/zinc/22/50/68/720225068.db2.gz	LLHMWBMSAAQDRE-NRFANRHFSA-N	1	1	394.479	1.166	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ncnc4ccc(C#N)cc43)C2)C1	ZINC001164718426	720225072	/nfs/dbraw/zinc/22/50/72/720225072.db2.gz	LLHMWBMSAAQDRE-NRFANRHFSA-N	1	1	394.479	1.166	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ncnc4ccc(C#N)cc43)C2)C1	ZINC001164718427	720225795	/nfs/dbraw/zinc/22/57/95/720225795.db2.gz	LLHMWBMSAAQDRE-OAQYLSRUSA-N	1	1	394.479	1.166	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ncnc4ccc(C#N)cc43)C2)C1	ZINC001164718427	720225799	/nfs/dbraw/zinc/22/57/99/720225799.db2.gz	LLHMWBMSAAQDRE-OAQYLSRUSA-N	1	1	394.479	1.166	20	30		GDEDMO
Cn1cc(C[N@H+]2CC[C@@H]3CN(c4nc(C#N)c(C#N)nc4Cl)C[C@H]3C2)cn1	ZINC001164762504	721133841	/nfs/dbraw/zinc/13/38/41/721133841.db2.gz	CRIKIQZDOWCJJE-ZIAGYGMSSA-N	1	1	382.859	1.565	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nc4c(cc3C#N)CCC4)CC2)C1	ZINC001164874496	721285368	/nfs/dbraw/zinc/28/53/68/721285368.db2.gz	SSSYZYWPFFZPAR-UHFFFAOYSA-N	1	1	397.523	1.449	20	30		GDEDMO
COc1cc(N2CC[C@@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)ncc1C#N	ZINC001164894657	721381746	/nfs/dbraw/zinc/38/17/46/721381746.db2.gz	ZXKYFCWKLSOHJL-GHTZIAJQSA-N	1	1	385.512	1.727	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4nnc(Cl)cc4C#N)C3)O2)CC1	ZINC001164887426	721395424	/nfs/dbraw/zinc/39/54/24/721395424.db2.gz	IBULZJPWDKOFGY-VQIMIIECSA-N	1	1	390.919	1.767	20	30		GDEDMO
COc1ccc(C#N)cc1C[N@@H+]1CC[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001571309462	946445288	/nfs/dbraw/zinc/44/52/88/946445288.db2.gz	AOJHGYHVYWQZNC-CQSZACIVSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(C#N)cc1C[N@H+]1CC[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001571309462	946445298	/nfs/dbraw/zinc/44/52/98/946445298.db2.gz	AOJHGYHVYWQZNC-CQSZACIVSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N1CC[C@H](C[N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573285195	946770310	/nfs/dbraw/zinc/77/03/10/946770310.db2.gz	DYEVJCNTWALOTM-JKSUJKDBSA-N	1	1	382.468	1.185	20	30		GDEDMO
C#Cc1ccc(C(=O)N2CC[C@@H]([N@@H+](C)Cc3cccc(-c4nn[nH]n4)c3)C2)cn1	ZINC001573288573	946869872	/nfs/dbraw/zinc/86/98/72/946869872.db2.gz	MXFHNFKVXVNJRE-LJQANCHMSA-N	1	1	387.447	1.590	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2[N@H+]3Cc2ccccc2-c2nn[nH]n2)nc1	ZINC001573291184	946914412	/nfs/dbraw/zinc/91/44/12/946914412.db2.gz	YFXMXETYMGOWGH-UXPWSPDFSA-N	1	1	399.458	1.778	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@@H]2CCCN(c3cc[nH+]cc3-c3nn[nH]n3)[C@H]2C)c1	ZINC001573291514	946920454	/nfs/dbraw/zinc/92/04/54/946920454.db2.gz	DULUFZMFPOOHGV-SUMWQHHRSA-N	1	1	388.435	1.425	20	30		GDEDMO
C=C(Br)C[N@@H+]1CC[C@H](CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001573292279	946930141	/nfs/dbraw/zinc/93/01/41/946930141.db2.gz	RNNSFSZWRXMDIX-SNVBAGLBSA-N	1	1	380.250	1.155	20	30		GDEDMO
C=C(Br)C[N@H+]1CC[C@H](CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001573292279	946930150	/nfs/dbraw/zinc/93/01/50/946930150.db2.gz	RNNSFSZWRXMDIX-SNVBAGLBSA-N	1	1	380.250	1.155	20	30		GDEDMO
C=C(Br)C[N@@H+]1CC[C@@H](CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001573292318	946931897	/nfs/dbraw/zinc/93/18/97/946931897.db2.gz	SXPVCPPAFPDRPY-JTQLQIEISA-N	1	1	380.250	1.155	20	30		GDEDMO
C=C(Br)C[N@H+]1CC[C@@H](CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001573292318	946931904	/nfs/dbraw/zinc/93/19/04/946931904.db2.gz	SXPVCPPAFPDRPY-JTQLQIEISA-N	1	1	380.250	1.155	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001573295480	947019449	/nfs/dbraw/zinc/01/94/49/947019449.db2.gz	QFLLKDQIPANJOM-ZIEJDFEHSA-N	1	1	387.875	1.730	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)C1	ZINC001573567917	947059621	/nfs/dbraw/zinc/05/96/21/947059621.db2.gz	UXOJCUCNOPSQTD-DJJJIMSYSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@]12CCC[C@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2	ZINC001573573913	947126956	/nfs/dbraw/zinc/12/69/56/947126956.db2.gz	PPHDFSRQDZBEME-SMNXXWJPSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573574943	947134476	/nfs/dbraw/zinc/13/44/76/947134476.db2.gz	UYLGOAAIDQPLGO-RJPYNODJSA-N	1	1	383.431	1.777	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@@H]1CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573308980	947188879	/nfs/dbraw/zinc/18/88/79/947188879.db2.gz	AKZXSLUFXAEJEI-DNVCBOLYSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@@H]1CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573308980	947188887	/nfs/dbraw/zinc/18/88/87/947188887.db2.gz	AKZXSLUFXAEJEI-DNVCBOLYSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@@H](C)[N@@H+](CC)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573309817	947211578	/nfs/dbraw/zinc/21/15/78/947211578.db2.gz	OWYQZOLGGRITCB-YJYMSZOUSA-N	1	1	390.463	1.660	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@@]1(C)CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573310028	947214948	/nfs/dbraw/zinc/21/49/48/947214948.db2.gz	RKMJMVPWOAWHGN-OALUTQOASA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@@](C)(CCOC)C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573310755	947226943	/nfs/dbraw/zinc/22/69/43/947226943.db2.gz	ZLWZNOYLMOEKNQ-JXFKEZNVSA-N	1	1	384.484	1.786	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1-c1nn[nH]n1	ZINC001573584625	947229413	/nfs/dbraw/zinc/22/94/13/947229413.db2.gz	ZOSJNDDNIFIABN-DIECFANBSA-N	1	1	379.468	1.886	20	30		GDEDMO
C=CCCOCC(=O)N1C[C@H]2CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573336471	947505575	/nfs/dbraw/zinc/50/55/75/947505575.db2.gz	NQEFXJOFHBIGPQ-QZTJIDSGSA-N	1	1	382.468	1.492	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573336328	947506999	/nfs/dbraw/zinc/50/69/99/947506999.db2.gz	MRLRLMRGFGMULX-ZSGPHXLJSA-N	1	1	382.468	1.394	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N(C)C[C@H]1CC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573336846	947511977	/nfs/dbraw/zinc/51/19/77/947511977.db2.gz	RXQWJXNMWZIONT-CRAIPNDOSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCOCC(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)[C@@H](C)C1	ZINC001573342977	947549261	/nfs/dbraw/zinc/54/92/61/947549261.db2.gz	HVKGABLOZHWGPT-STQMWFEESA-N	1	1	376.486	1.600	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)CC1(C)C	ZINC001573350386	947596871	/nfs/dbraw/zinc/59/68/71/947596871.db2.gz	DNQUXOFGECJVFJ-KCXAZCMYSA-N	1	1	383.456	1.184	20	30		GDEDMO
CC(C)C1CCC([NH+]2CCN(c3cnc(-c4nn[nH]n4)c(C#N)n3)CC2)CC1	ZINC001574089078	948944922	/nfs/dbraw/zinc/94/49/22/948944922.db2.gz	GDGCLUFGFJDDNB-UHFFFAOYSA-N	1	1	381.488	1.865	20	30		GDEDMO
C[C@H](CNC(=O)CSCC#N)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001574937323	949228037	/nfs/dbraw/zinc/22/80/37/949228037.db2.gz	OHZUSXBAVKPCGF-LLVKDONJSA-N	1	1	377.449	1.199	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@H+]1Cc1ccc(C#N)cc1	ZINC001575886482	949885851	/nfs/dbraw/zinc/88/58/51/949885851.db2.gz	MOLCDGVSJZRIRC-DYVFJYSZSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@H+](C)Cc1cc(C#N)ccc1F	ZINC001575011415	950854163	/nfs/dbraw/zinc/85/41/63/950854163.db2.gz	PTNNNJLYDNUHSC-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@@H+](C)Cc1cc(C#N)ccc1F	ZINC001575011415	950854181	/nfs/dbraw/zinc/85/41/81/950854181.db2.gz	PTNNNJLYDNUHSC-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575017373	950989319	/nfs/dbraw/zinc/98/93/19/950989319.db2.gz	DPUYXTOKWGDUQQ-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1	ZINC000068468214	530788502	/nfs/dbraw/zinc/78/85/02/530788502.db2.gz	GKBSRDSQIBEYNY-UHFFFAOYSA-N	1	1	383.901	1.371	20	30		GDEDMO
C[N@@H+](CCCc1[nH]nc(N)c1C#N)[C@H](C(N)=O)c1ccc(Br)cc1	ZINC000121411406	530956451	/nfs/dbraw/zinc/95/64/51/530956451.db2.gz	OBRLVMQQQALQEE-AWEZNQCLSA-N	1	1	391.273	1.717	20	30		GDEDMO
COCCC[N@@H+](C)CCNS(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155249473	531198096	/nfs/dbraw/zinc/19/80/96/531198096.db2.gz	NUNVTFJFBNPVOG-UHFFFAOYSA-N	1	1	390.303	1.567	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1	ZINC000293897012	531450724	/nfs/dbraw/zinc/45/07/24/531450724.db2.gz	DYERJAPLVSAQKW-UHFFFAOYSA-N	1	1	387.889	1.207	20	30		GDEDMO
C[C@@](O)(CNC(=O)c1ccc(Br)cc1C#N)C[NH+]1CCOCC1	ZINC000450052414	531484339	/nfs/dbraw/zinc/48/43/39/531484339.db2.gz	LLHVGBJJRONZNI-MRXNPFEDSA-N	1	1	382.258	1.134	20	30		GDEDMO
N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CC[N@@H+](C3CC3)C2)cc1Br	ZINC000451108875	531550333	/nfs/dbraw/zinc/55/03/33/531550333.db2.gz	BTYCZGSQBHBSLS-JTQLQIEISA-N	1	1	388.262	1.975	20	30		GDEDMO
N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CC[N@H+](C3CC3)C2)cc1Br	ZINC000451108875	531550340	/nfs/dbraw/zinc/55/03/40/531550340.db2.gz	BTYCZGSQBHBSLS-JTQLQIEISA-N	1	1	388.262	1.975	20	30		GDEDMO
C=C(C)CNC(=O)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000453719664	531825393	/nfs/dbraw/zinc/82/53/93/531825393.db2.gz	PGDVNHZCTTVZKF-UHFFFAOYSA-N	1	1	396.289	1.227	20	30		GDEDMO
Cn1cc[nH+]c1N1CCN(C(=O)Cc2ccc(Br)cc2C#N)CC1	ZINC000593531680	531838471	/nfs/dbraw/zinc/83/84/71/531838471.db2.gz	SWZBXMIWCWLNGC-UHFFFAOYSA-N	1	1	388.269	1.946	20	30		GDEDMO
CC(C)C[N@H+]1CCO[C@H](CNC(=O)NC2CCC(S(C)(=O)=O)CC2)C1	ZINC000330934588	532134454	/nfs/dbraw/zinc/13/44/54/532134454.db2.gz	JLXXMFKEBRFLMX-HWOWSKLDSA-N	1	1	375.535	1.203	20	30		GDEDMO
Cc1[nH+]ccn1CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C	ZINC000425740658	532147951	/nfs/dbraw/zinc/14/79/51/532147951.db2.gz	LUNJOJWFXVMMPN-UHFFFAOYSA-N	1	1	390.241	1.889	20	30		GDEDMO
Cc1c(NC(=O)C(=O)NC[C@H]2CC[N@H+](C)C2)ccc(Br)c1C#N	ZINC000425745429	532148931	/nfs/dbraw/zinc/14/89/31/532148931.db2.gz	QGJSMDJLMDWXEI-LLVKDONJSA-N	1	1	379.258	1.636	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2CCC[N@H+](C)CC2)ccc(Br)c1C#N	ZINC000332378011	532183901	/nfs/dbraw/zinc/18/39/01/532183901.db2.gz	UHIHFGXFUBUYAC-UHFFFAOYSA-N	1	1	379.258	1.732	20	30		GDEDMO
C[N@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3ccc(C#N)cc3Cl)CC2)C1	ZINC000376160916	532197875	/nfs/dbraw/zinc/19/78/75/532197875.db2.gz	FMSQEJZYDFRTLB-HNNXBMFYSA-N	1	1	382.917	1.612	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000275603235	532302092	/nfs/dbraw/zinc/30/20/92/532302092.db2.gz	GFCNZFJWQTUAQI-CYBMUJFWSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000275603235	532302094	/nfs/dbraw/zinc/30/20/94/532302094.db2.gz	GFCNZFJWQTUAQI-CYBMUJFWSA-N	1	1	388.287	1.320	20	30		GDEDMO
CC[N@H+]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1	ZINC000289320451	532321389	/nfs/dbraw/zinc/32/13/89/532321389.db2.gz	XEUHCAMGTSAGOL-UHFFFAOYSA-N	1	1	379.258	1.813	20	30		GDEDMO
CS[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cn2)C[C@@H]1[NH+]1CCCC1	ZINC000289824502	532332690	/nfs/dbraw/zinc/33/26/90/532332690.db2.gz	JLUDMUGVTLPIEW-HOTGVXAUSA-N	1	1	380.539	1.239	20	30		GDEDMO
Cc1nnc(N2CC[C@@H]([N@H+](C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)c(C#N)c1C	ZINC000275811692	570700077	/nfs/dbraw/zinc/70/00/77/570700077.db2.gz	UCWQHVNKBYHVES-OAHLLOKOSA-N	1	1	382.472	1.237	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@H](Oc1ccccc1-c1nn[nH]n1)C(C)C	ZINC000735374147	598295417	/nfs/dbraw/zinc/29/54/17/598295417.db2.gz	DIWSLHXPZVRPPN-CRAIPNDOSA-N	1	1	383.452	1.911	20	30		GDEDMO
CC(C)[C@H](C#N)N1CC[NH+](CCC(=O)Nc2sccc2-c2nn[nH]n2)CC1	ZINC000735693035	598619478	/nfs/dbraw/zinc/61/94/78/598619478.db2.gz	VRMSOAJSXHLOCR-AWEZNQCLSA-N	1	1	388.501	1.423	20	30		GDEDMO
CC(C)[C@@H](C#N)N1CC[NH+](CCC(=O)Nc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735691848	598701046	/nfs/dbraw/zinc/70/10/46/598701046.db2.gz	QAWIKSMQHDAHPL-QGZVFWFLSA-N	1	1	382.472	1.361	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@H+]1CCCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000825914733	608088361	/nfs/dbraw/zinc/08/83/61/608088361.db2.gz	MFPHZYDCSXAYHM-UHFFFAOYSA-N	1	1	396.499	1.137	20	30		GDEDMO
CN(CCC#N)C(=O)CCN1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000825914733	608088362	/nfs/dbraw/zinc/08/83/62/608088362.db2.gz	MFPHZYDCSXAYHM-UHFFFAOYSA-N	1	1	396.499	1.137	20	30		GDEDMO
CN(CCC#N)C(=O)CCN1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000825914733	608088363	/nfs/dbraw/zinc/08/83/63/608088363.db2.gz	MFPHZYDCSXAYHM-UHFFFAOYSA-N	1	1	396.499	1.137	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@H]2CCCC[N@@H+]2CCO)cc1Br	ZINC000452378783	647321560	/nfs/dbraw/zinc/32/15/60/647321560.db2.gz	PFIGYVVFIUDZGP-CQSZACIVSA-N	1	1	396.285	1.663	20	30		GDEDMO
C=CCNC(=O)NC(=O)C[NH2+][C@@H](CO)c1ccc(Cl)cc1C(F)(F)F	ZINC000483277930	647901502	/nfs/dbraw/zinc/90/15/02/647901502.db2.gz	GTBABXBQWPIAEV-LBPRGKRZSA-N	1	1	379.766	1.994	20	30		GDEDMO
C#CCOc1cccc(Cl)c1C[NH2+]CCS(=O)(=O)N1CCSCC1	ZINC000778167576	654735580	/nfs/dbraw/zinc/73/55/80/654735580.db2.gz	LOBHXYYLXJTBSQ-UHFFFAOYSA-N	1	1	388.942	1.820	20	30		GDEDMO
C[NH+]1CCN(C(=O)C2CCN(c3cc(Br)cnc3C#N)CC2)CC1	ZINC000787897509	654974984	/nfs/dbraw/zinc/97/49/84/654974984.db2.gz	LRRHHAONAFMKFO-UHFFFAOYSA-N	1	1	392.301	1.706	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(C)c(Br)c(F)c1	ZINC000839564710	655253375	/nfs/dbraw/zinc/25/33/75/655253375.db2.gz	UBEFRVVYSAHERK-UHFFFAOYSA-N	1	1	384.249	1.906	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(N(C)C)ccc1Br	ZINC000815082162	655285899	/nfs/dbraw/zinc/28/58/99/655285899.db2.gz	BVRCWBMSAXDCFJ-UHFFFAOYSA-N	1	1	388.331	1.749	20	30		GDEDMO
CCCC[C@H](ON=C(C)C)C(=O)N(CC[NH+](C)C)[C@H]1CCS(=O)(=O)C1	ZINC000768238287	655317325	/nfs/dbraw/zinc/31/73/25/655317325.db2.gz	QSUBCEDCWLQLOX-HOTGVXAUSA-N	1	1	375.535	1.535	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@H+](C)C(C)(C)CC2)s1	ZINC000825351137	655488192	/nfs/dbraw/zinc/48/81/92/655488192.db2.gz	XTUDEPNSRWZDHV-UHFFFAOYSA-N	1	1	385.555	1.698	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccccc1NC(=O)C(F)(F)F	ZINC000867312134	656036135	/nfs/dbraw/zinc/03/61/35/656036135.db2.gz	XPFJLWMCTLLLPW-UHFFFAOYSA-N	1	1	377.388	1.421	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)OCCC[NH+]2CCOCC2)s1	ZINC000873495009	656393412	/nfs/dbraw/zinc/39/34/12/656393412.db2.gz	XCPCCHSCADSQHM-UHFFFAOYSA-N	1	1	388.511	1.020	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)s1	ZINC000874445808	656469680	/nfs/dbraw/zinc/46/96/80/656469680.db2.gz	LOGNCUZEDNMYMW-AWEZNQCLSA-N	1	1	383.539	1.355	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2cc(Br)ccc2-n2cnnn2)C1	ZINC000923553455	656570068	/nfs/dbraw/zinc/57/00/68/656570068.db2.gz	JVSCGXRKKWTJFU-ZDUSSCGKSA-N	1	1	389.257	1.252	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2cc(Br)ccc2-n2cnnn2)C1	ZINC000923553455	656570074	/nfs/dbraw/zinc/57/00/74/656570074.db2.gz	JVSCGXRKKWTJFU-ZDUSSCGKSA-N	1	1	389.257	1.252	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)Nc2nc3cc(Br)ccn3n2)C1	ZINC000931648576	657116711	/nfs/dbraw/zinc/11/67/11/657116711.db2.gz	PPVGELJOGSMKQR-LBPRGKRZSA-N	1	1	377.246	1.711	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)Nc2nc3cc(Br)ccn3n2)C1	ZINC000931648576	657116718	/nfs/dbraw/zinc/11/67/18/657116718.db2.gz	PPVGELJOGSMKQR-LBPRGKRZSA-N	1	1	377.246	1.711	20	30		GDEDMO
N#Cc1nc(NC(=O)N2CC[C@H]3[C@@H]2CCC[N@@H+]3CCO)ccc1Br	ZINC000932158589	657153804	/nfs/dbraw/zinc/15/38/04/657153804.db2.gz	LSMFUTKMNXVLEH-KBPBESRZSA-N	1	1	394.273	1.779	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)NCCn2cc(Br)ccc2=O)C1	ZINC000884381508	657351263	/nfs/dbraw/zinc/35/12/63/657351263.db2.gz	HSACOUIHSJYZHT-AWEZNQCLSA-N	1	1	381.274	1.008	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)NCCn2cc(Br)ccc2=O)C1	ZINC000884381508	657351268	/nfs/dbraw/zinc/35/12/68/657351268.db2.gz	HSACOUIHSJYZHT-AWEZNQCLSA-N	1	1	381.274	1.008	20	30		GDEDMO
C=C(C)C[C@@H](CO)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000891406137	658236069	/nfs/dbraw/zinc/23/60/69/658236069.db2.gz	DCBSRLLCHYCJQF-AWEZNQCLSA-N	1	1	398.301	1.893	20	30		GDEDMO
COC[C@@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1ncc(C#N)cc1C(=O)OC)C2	ZINC001164818855	720191582	/nfs/dbraw/zinc/19/15/82/720191582.db2.gz	UXOFEHRLGINRCM-UWJYYQICSA-N	1	1	384.480	1.925	20	30		GDEDMO
Cc1cc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc(C#N)n1	ZINC001164748357	720833765	/nfs/dbraw/zinc/83/37/65/720833765.db2.gz	UIYSPYBLAXWCNW-RCCFBDPRSA-N	1	1	378.484	1.628	20	30		GDEDMO
N#Cc1c[nH]c2ncnc(N3CC[N@H+]4C[C@@H](OCc5cccnc5)C[C@H]4C3)c12	ZINC001164866876	721044204	/nfs/dbraw/zinc/04/42/04/721044204.db2.gz	GMDDYSATFRAEBF-IRXDYDNUSA-N	1	1	375.436	1.704	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1	ZINC001164878407	721142508	/nfs/dbraw/zinc/14/25/08/721142508.db2.gz	QAQHWLMXPNJETG-RBUKOAKNSA-N	1	1	393.491	1.872	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ncc(F)cc3C#N)CC2)C1	ZINC001164870382	721265921	/nfs/dbraw/zinc/26/59/21/721265921.db2.gz	XKISXVSOAHTBGP-UHFFFAOYSA-N	1	1	375.448	1.099	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2CC[C@H]3[C@H]2CC[N@@H+]3CCN(C)C)n1	ZINC001164932248	721855710	/nfs/dbraw/zinc/85/57/10/721855710.db2.gz	XSYLASYZEILPJJ-QWHCGFSZSA-N	1	1	384.937	1.875	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2CC[C@H]3[C@H]2CC[N@H+]3CCN(C)C)n1	ZINC001164932248	721855711	/nfs/dbraw/zinc/85/57/11/721855711.db2.gz	XSYLASYZEILPJJ-QWHCGFSZSA-N	1	1	384.937	1.875	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2C[C@@H]3C[N@H+](CC4CC4)C[C@H](C2)O3)n1	ZINC001164967072	722069339	/nfs/dbraw/zinc/06/93/39/722069339.db2.gz	HAIWHBLSMYPJGL-TXEJJXNPSA-N	1	1	383.905	1.959	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2nc(C#N)ccc2[N+](=O)[O-])CC3)CC1	ZINC001164996329	722233223	/nfs/dbraw/zinc/23/32/23/722233223.db2.gz	BWDSOLBEKNKCPO-UHFFFAOYSA-N	1	1	394.439	1.008	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001571285436	945915929	/nfs/dbraw/zinc/91/59/29/945915929.db2.gz	DOSQWGZFSHAKGY-DCDXPUDHSA-N	1	1	387.875	1.730	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)c1	ZINC001573291685	946922900	/nfs/dbraw/zinc/92/29/00/946922900.db2.gz	IBKJYSFPCZJDPZ-LJQANCHMSA-N	1	1	387.447	1.637	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@H]2C)c1	ZINC001573292160	946928730	/nfs/dbraw/zinc/92/87/30/946928730.db2.gz	PFJUDIKCIJZSMW-MLGOLLRUSA-N	1	1	393.476	1.555	20	30		GDEDMO
C=C(C)C(C)(C)C(=O)NC[C@@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)CCCO1	ZINC001573292808	946940114	/nfs/dbraw/zinc/94/01/14/946940114.db2.gz	CRUNCAXMGUKGTN-CQSZACIVSA-N	1	1	385.472	1.576	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@]2(CC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)C1	ZINC001573566348	947025247	/nfs/dbraw/zinc/02/52/47/947025247.db2.gz	BLSKKVXWDSUFLZ-MGPUTAFESA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)C1	ZINC001573566729	947029216	/nfs/dbraw/zinc/02/92/16/947029216.db2.gz	GFCMYFVBVBEAIZ-DJJJIMSYSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)C1	ZINC001573566692	947030253	/nfs/dbraw/zinc/03/02/53/947030253.db2.gz	FLABYRMBXVGDNI-ORAYPTAESA-N	1	1	383.431	1.590	20	30		GDEDMO
C=C1CC(C)(C(=O)N[C@@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@@H]2O)C1	ZINC001573296371	947046478	/nfs/dbraw/zinc/04/64/78/947046478.db2.gz	OFRBXQDOSKPBDU-CVEARBPZSA-N	1	1	386.431	1.023	20	30		GDEDMO
C=C1CC(C)(C(=O)N[C@@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@@H]2O)C1	ZINC001573296371	947046488	/nfs/dbraw/zinc/04/64/88/947046488.db2.gz	OFRBXQDOSKPBDU-CVEARBPZSA-N	1	1	386.431	1.023	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@]1(C)CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573576949	947157408	/nfs/dbraw/zinc/15/74/08/947157408.db2.gz	KJZUFIXIZLKLMP-DJJJIMSYSA-N	1	1	385.447	1.884	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@@]1(C)CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573576947	947158196	/nfs/dbraw/zinc/15/81/96/947158196.db2.gz	KJZUFIXIZLKLMP-BFUOFWGJSA-N	1	1	385.447	1.884	20	30		GDEDMO
CN(Cc1cccc(C#N)c1)C[C@@H](O)C[N@@H+](C)Cc1cccc(-c2nn[nH]n2)c1	ZINC000825976573	947392991	/nfs/dbraw/zinc/39/29/91/947392991.db2.gz	LXKWPHGPHDWATA-HXUWFJFHSA-N	1	1	391.479	1.663	20	30		GDEDMO
CN(Cc1cccc(-c2nn[nH]n2)c1)C[C@H](O)C[N@H+](C)Cc1cccc(C#N)c1	ZINC000825976573	947392999	/nfs/dbraw/zinc/39/29/99/947392999.db2.gz	LXKWPHGPHDWATA-HXUWFJFHSA-N	1	1	391.479	1.663	20	30		GDEDMO
CN(Cc1cccc(-c2nn[nH]n2)c1)C[C@H](O)C[N@@H+](C)Cc1cccc(C#N)c1	ZINC000825976573	947393012	/nfs/dbraw/zinc/39/30/12/947393012.db2.gz	LXKWPHGPHDWATA-HXUWFJFHSA-N	1	1	391.479	1.663	20	30		GDEDMO
C=CCCOCC(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1	ZINC001573337373	947515924	/nfs/dbraw/zinc/51/59/24/947515924.db2.gz	WOUFCOGTOSWMQN-UHFFFAOYSA-N	1	1	376.486	1.555	20	30		GDEDMO
C=CCCOCC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1	ZINC001573337373	947515930	/nfs/dbraw/zinc/51/59/30/947515930.db2.gz	WOUFCOGTOSWMQN-UHFFFAOYSA-N	1	1	376.486	1.555	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1ccccc1-c1nn[nH]n1	ZINC001575883878	949829054	/nfs/dbraw/zinc/82/90/54/949829054.db2.gz	HIZNMDRHXSUFOQ-CXAGYDPISA-N	1	1	390.451	1.849	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)[nH]1	ZINC001571155456	952696722	/nfs/dbraw/zinc/69/67/22/952696722.db2.gz	SNHJGORAOOIRGX-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)[nH]1	ZINC001571155456	952696726	/nfs/dbraw/zinc/69/67/26/952696726.db2.gz	SNHJGORAOOIRGX-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
C[C@H]1C[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)CCN1S(C)(=O)=O	ZINC000181588566	530787013	/nfs/dbraw/zinc/78/70/13/530787013.db2.gz	MWQMUMJZKDHRIU-LBPRGKRZSA-N	1	1	384.889	1.506	20	30		GDEDMO
C[C@H]1C[N@@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)CCN1S(C)(=O)=O	ZINC000181588566	530787014	/nfs/dbraw/zinc/78/70/14/530787014.db2.gz	MWQMUMJZKDHRIU-LBPRGKRZSA-N	1	1	384.889	1.506	20	30		GDEDMO
C[N@@H+](CCCc1[nH]nc(N)c1C#N)[C@@H](C(N)=O)c1ccc(Br)cc1	ZINC000121411565	530956221	/nfs/dbraw/zinc/95/62/21/530956221.db2.gz	OBRLVMQQQALQEE-CQSZACIVSA-N	1	1	391.273	1.717	20	30		GDEDMO
C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N(C)Cc1ccc(Br)cc1	ZINC000262749610	531129059	/nfs/dbraw/zinc/12/90/59/531129059.db2.gz	BLFZIXVNINKFTF-MRXNPFEDSA-N	1	1	382.350	1.702	20	30		GDEDMO
C#CCNC(=O)CC[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000292817618	531380494	/nfs/dbraw/zinc/38/04/94/531380494.db2.gz	NSJQKHQBWKOQGH-CYBMUJFWSA-N	1	1	393.285	1.634	20	30		GDEDMO
C[N@H+](CCC#N)C[C@H](O)Cn1nnc(Cc2cccc(Br)c2)n1	ZINC000414129730	531432216	/nfs/dbraw/zinc/43/22/16/531432216.db2.gz	VVUKECRJKJZULW-AWEZNQCLSA-N	1	1	379.262	1.233	20	30		GDEDMO
C[N@@H+](CCC#N)C[C@H](O)Cn1nnc(Cc2cccc(Br)c2)n1	ZINC000414129730	531432224	/nfs/dbraw/zinc/43/22/24/531432224.db2.gz	VVUKECRJKJZULW-AWEZNQCLSA-N	1	1	379.262	1.233	20	30		GDEDMO
CC(=O)[C@](C)(O)C[NH+]1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	ZINC000450664324	531505979	/nfs/dbraw/zinc/50/59/79/531505979.db2.gz	ZJNIWMBNBVQXCK-IAGOWNOFSA-N	1	1	380.286	1.971	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)c1Br	ZINC000591413420	531721933	/nfs/dbraw/zinc/72/19/33/531721933.db2.gz	ALDMWSXWCLPXKR-ZDUSSCGKSA-N	1	1	391.269	1.860	20	30		GDEDMO
C=CCC[C@@H](CO)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000454062086	531844501	/nfs/dbraw/zinc/84/45/01/531844501.db2.gz	UHPGODOWDPBGNK-AWEZNQCLSA-N	1	1	398.301	1.893	20	30		GDEDMO
CCC[N@H+]1CC[C@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000595193863	531870402	/nfs/dbraw/zinc/87/04/02/531870402.db2.gz	DOGDXMWGTGSILV-ZDUSSCGKSA-N	1	1	379.258	1.860	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCC[C@](O)(Cn3ccnn3)C2)c(Br)c1	ZINC000284479361	531963003	/nfs/dbraw/zinc/96/30/03/531963003.db2.gz	FJDZXQNBQRJJPQ-MRXNPFEDSA-N	1	1	376.258	1.939	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCC[C@](O)(Cn3ccnn3)C2)c(Br)c1	ZINC000284479361	531963005	/nfs/dbraw/zinc/96/30/05/531963005.db2.gz	FJDZXQNBQRJJPQ-MRXNPFEDSA-N	1	1	376.258	1.939	20	30		GDEDMO
CNS(=O)(=O)[C@@H]1CCC[N@@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1	ZINC000369289394	531954390	/nfs/dbraw/zinc/95/43/90/531954390.db2.gz	ZMEIDIIMTZMTJR-CQSZACIVSA-N	1	1	384.889	1.554	20	30		GDEDMO
C[NH+]1CCN(C(=O)C2CCN(c3cc(C#N)c(Br)cn3)CC2)CC1	ZINC000603284059	532087390	/nfs/dbraw/zinc/08/73/90/532087390.db2.gz	OGNORFJISSEJSV-UHFFFAOYSA-N	1	1	392.301	1.706	20	30		GDEDMO
C[C@H]1C[C@H](NC(=O)NC[C@H]2C[N@@H+](C)CCN2C)c2ccsc2S1(=O)=O	ZINC000329634108	532108547	/nfs/dbraw/zinc/10/85/47/532108547.db2.gz	XAAPULSKAAVLEO-OBJOEFQTSA-N	1	1	386.543	1.105	20	30		GDEDMO
O=C(N[C@@H]1CN(c2ccc(Br)cc2)C1=O)[C@@H]1C[N@H+]2CCN1CCC2	ZINC000329273773	532099858	/nfs/dbraw/zinc/09/98/58/532099858.db2.gz	KDKODXYACRHLDE-CABCVRRESA-N	1	1	393.285	1.511	20	30		GDEDMO
CS[C@H]1CN(CCS(=O)(=O)c2cccc(C#N)c2)C[C@@H]1[NH+]1CCCC1	ZINC000331578885	532150170	/nfs/dbraw/zinc/15/01/70/532150170.db2.gz	NBUARICGABPYBK-ROUUACIJSA-N	1	1	379.551	1.844	20	30		GDEDMO
Cc1c(NC(=O)C(=O)NCC[N@H+]2CC=CCC2)ccc(Br)c1C#N	ZINC000425780054	532152317	/nfs/dbraw/zinc/15/23/17/532152317.db2.gz	ZNSYMWPNEYSQED-UHFFFAOYSA-N	1	1	391.269	1.946	20	30		GDEDMO
Cc1c(NC(=O)C(=O)NCC[N@@H+]2CC=CCC2)ccc(Br)c1C#N	ZINC000425780054	532152319	/nfs/dbraw/zinc/15/23/19/532152319.db2.gz	ZNSYMWPNEYSQED-UHFFFAOYSA-N	1	1	391.269	1.946	20	30		GDEDMO
C[C@@]1(F)C[NH2+]CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000332324875	532180830	/nfs/dbraw/zinc/18/08/30/532180830.db2.gz	LEKNGLAAEYFHOI-OAHLLOKOSA-N	1	1	383.221	1.419	20	30		GDEDMO
C[C@@]1(F)C[NH2+]CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000332339807	532181641	/nfs/dbraw/zinc/18/16/41/532181641.db2.gz	NJYUFXBTSIBJFD-OAHLLOKOSA-N	1	1	383.221	1.419	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)N2CC[NH+](C3CCC3)CC2)cc1Br	ZINC000287740380	532238361	/nfs/dbraw/zinc/23/83/61/532238361.db2.gz	SNILNXHILJMMQT-UHFFFAOYSA-N	1	1	391.269	1.956	20	30		GDEDMO
C[S@@](=O)C[C@@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cn1)c1ccccc1	ZINC000290049798	532335981	/nfs/dbraw/zinc/33/59/81/532335981.db2.gz	VEPRFHFXTQAROJ-VOIUYBSRSA-N	1	1	377.491	1.436	20	30		GDEDMO
CC(C)[C@H](C#N)N1CC[NH+](CCC(=O)Nc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735691847	598700885	/nfs/dbraw/zinc/70/08/85/598700885.db2.gz	QAWIKSMQHDAHPL-KRWDZBQOSA-N	1	1	382.472	1.361	20	30		GDEDMO
N#Cc1cccc(C2([NH2+]CCS(=O)(=O)c3ccc(-c4nn[nH]n4)cc3)CC2)c1	ZINC000826386370	608529675	/nfs/dbraw/zinc/52/96/75/608529675.db2.gz	BCXVNPTWTDMINJ-UHFFFAOYSA-N	1	1	394.460	1.791	20	30		GDEDMO
C[NH+]1CCC(C#N)(NC(=O)c2cc(Cn3cc(Br)cn3)on2)CC1	ZINC000533097203	650042085	/nfs/dbraw/zinc/04/20/85/650042085.db2.gz	HSRCSWDMSNGFFT-UHFFFAOYSA-N	1	1	393.245	1.400	20	30		GDEDMO
CCC1(CC)CN(C(=O)NC2CC[NH+](CCOC)CC2)CCS1(=O)=O	ZINC000329815184	645330205	/nfs/dbraw/zinc/33/02/05/645330205.db2.gz	NTOGAIRTCIXAPF-UHFFFAOYSA-N	1	1	375.535	1.300	20	30		GDEDMO
C[C@@H](CC#N)N(C)S(=O)(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	ZINC000510023861	648312936	/nfs/dbraw/zinc/31/29/36/648312936.db2.gz	PNXXEQVHZDHZPQ-ZDUSSCGKSA-N	1	1	386.440	1.052	20	30		GDEDMO
CCS(=O)(=O)c1ccc(C[NH2+]CCS(=O)(=O)c2cccc(C#N)c2)s1	ZINC000514856677	648469241	/nfs/dbraw/zinc/46/92/41/648469241.db2.gz	UCTARDSIDOALPI-UHFFFAOYSA-N	1	1	398.531	1.977	20	30		GDEDMO
C[C@@H](O)C[N@H+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)[C@H](C)C1	ZINC000593618183	652225092	/nfs/dbraw/zinc/22/50/92/652225092.db2.gz	HCNBYRXXWLNQBE-CHWSQXEVSA-N	1	1	380.286	1.777	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N[C@@H]1CCC[N@H+](CCCO)C1	ZINC000593733027	652245833	/nfs/dbraw/zinc/24/58/33/652245833.db2.gz	UXHMVUPVIGJGPK-MRXNPFEDSA-N	1	1	380.286	1.826	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)cc1C(F)(F)F	ZINC000594478665	652304540	/nfs/dbraw/zinc/30/45/40/652304540.db2.gz	VOZCISOUENXKOV-NWDGAFQWSA-N	1	1	375.372	1.017	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)cc1C(F)(F)F	ZINC000594478665	652304547	/nfs/dbraw/zinc/30/45/47/652304547.db2.gz	VOZCISOUENXKOV-NWDGAFQWSA-N	1	1	375.372	1.017	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC2CC([NH+]3CCOCC3)C2)cc1Br	ZINC000600065995	652525396	/nfs/dbraw/zinc/52/53/96/652525396.db2.gz	FCKXIKXPFDGGRF-UHFFFAOYSA-N	1	1	394.269	1.679	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC1CC([NH+]2CCOCC2)C1	ZINC000600066147	652525406	/nfs/dbraw/zinc/52/54/06/652525406.db2.gz	GERZKNVYLBOPQI-UHFFFAOYSA-N	1	1	394.269	1.679	20	30		GDEDMO
C[C@H]1C[NH+](Cc2cc(=O)n3cc(Br)ccc3n2)C[C@H](C)N1CC#N	ZINC000602861885	652650518	/nfs/dbraw/zinc/65/05/18/652650518.db2.gz	MKWJWGIARVPLPT-STQMWFEESA-N	1	1	390.285	1.875	20	30		GDEDMO
C#C[C@@H]([NH2+]CC(=O)NCC(=O)Nc1ccccc1Br)[C@@H]1CCCO1	ZINC000775786641	654675200	/nfs/dbraw/zinc/67/52/00/654675200.db2.gz	ZAPZLZZRMROJGT-HIFRSBDPSA-N	1	1	394.269	1.274	20	30		GDEDMO
C#CCNC(=O)C[NH+]1CCC(Oc2ccccc2I)CC1	ZINC000750057258	654847334	/nfs/dbraw/zinc/84/73/34/654847334.db2.gz	QKHGFBAUIRJCLM-UHFFFAOYSA-N	1	1	398.244	1.884	20	30		GDEDMO
C#CCNC(=O)C[N@@H+]1CC[C@H](Cc2cccc(I)c2)C1	ZINC000830515061	654947903	/nfs/dbraw/zinc/94/79/03/654947903.db2.gz	QRCAGAKESVOJGK-CQSZACIVSA-N	1	1	382.245	1.905	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H]1COC(=O)CSCc1cc(=O)n2ccsc2n1	ZINC000756545535	655022094	/nfs/dbraw/zinc/02/20/94/655022094.db2.gz	YWEAQYKLGPVYBF-CQSZACIVSA-N	1	1	377.491	1.630	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)CSCc1cc(=O)n2ccsc2n1	ZINC000756545535	655022100	/nfs/dbraw/zinc/02/21/00/655022100.db2.gz	YWEAQYKLGPVYBF-CQSZACIVSA-N	1	1	377.491	1.630	20	30		GDEDMO
CNC(=O)[C@H](C)Oc1ccc(Br)cc1C=NNC1=[NH+]C[C@H](C)N1	ZINC000834969182	655082937	/nfs/dbraw/zinc/08/29/37/655082937.db2.gz	FXBRFUJLUUQSFQ-UWVGGRQHSA-N	1	1	382.262	1.234	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1ccccc1Br	ZINC000760582694	655118906	/nfs/dbraw/zinc/11/89/06/655118906.db2.gz	QNDFZEXIPSYVJG-YOEHRIQHSA-N	1	1	379.298	1.814	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1ccccc1Br	ZINC000760582694	655118909	/nfs/dbraw/zinc/11/89/09/655118909.db2.gz	QNDFZEXIPSYVJG-YOEHRIQHSA-N	1	1	379.298	1.814	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NCCNC(=O)c1ccc(Br)cc1	ZINC000836487554	655145591	/nfs/dbraw/zinc/14/55/91/655145591.db2.gz	HJKVOFNHVBHSDT-UHFFFAOYSA-N	1	1	395.301	1.433	20	30		GDEDMO
C#CCNC(=O)CC[NH2+]Cc1c(Br)cncc1Br	ZINC000811476859	655197699	/nfs/dbraw/zinc/19/76/99/655197699.db2.gz	UOCLLDUFUWBROH-UHFFFAOYSA-N	1	1	375.064	1.836	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@@H](CO)Cc1ccccc1Br	ZINC000838623869	655221095	/nfs/dbraw/zinc/22/10/95/655221095.db2.gz	SZJCUWCNGDYGNR-HNNXBMFYSA-N	1	1	396.329	1.854	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)CCc2cccc(Br)c2)CC1	ZINC000812907639	655222082	/nfs/dbraw/zinc/22/20/82/655222082.db2.gz	QQLRQRCTAJVQQA-UHFFFAOYSA-N	1	1	378.314	1.701	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)cc(OC)c1	ZINC000815083422	655286313	/nfs/dbraw/zinc/28/63/13/655286313.db2.gz	XNYIMZFTERZRLK-UHFFFAOYSA-N	1	1	375.288	1.691	20	30		GDEDMO
O=C1Nc2c(cc(F)cc2Br)C1=NNCCC[NH+]1CCOCC1	ZINC000799490701	655292483	/nfs/dbraw/zinc/29/24/83/655292483.db2.gz	PFIQNNHTOOWMJU-UHFFFAOYSA-N	1	1	385.237	1.556	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)COc1cccc(I)c1	ZINC000818596000	655377042	/nfs/dbraw/zinc/37/70/42/655377042.db2.gz	YMQKQMODZMPNLC-UHFFFAOYSA-N	1	1	386.233	1.741	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H](C)C2=CC[N@@H+](C)CC2)s1	ZINC000821812176	655435414	/nfs/dbraw/zinc/43/54/14/655435414.db2.gz	QYUQQXQDPLCUHH-ZDUSSCGKSA-N	1	1	383.539	1.522	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1c(OC)cccc1OC(F)(F)F	ZINC000859172480	655767386	/nfs/dbraw/zinc/76/73/86/655767386.db2.gz	OLTJNSMRSYIWOU-UHFFFAOYSA-N	1	1	380.388	1.827	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1c2c(ccc1Br)OCC2	ZINC000873896604	656427126	/nfs/dbraw/zinc/42/71/26/656427126.db2.gz	ZOMJBFHYJIIITP-UHFFFAOYSA-N	1	1	394.269	1.394	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC1(c2ncc(Br)cn2)CCC1	ZINC000922628089	656497794	/nfs/dbraw/zinc/49/77/94/656497794.db2.gz	BNMLIMJRFOMYIC-UHFFFAOYSA-N	1	1	380.290	1.873	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)Nc2ccncc2I)C1	ZINC000930747337	657046934	/nfs/dbraw/zinc/04/69/34/657046934.db2.gz	KRLPMGXGNKZFJP-LLVKDONJSA-N	1	1	384.221	1.327	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)Nc2ccncc2I)C1	ZINC000930747337	657046937	/nfs/dbraw/zinc/04/69/37/657046937.db2.gz	KRLPMGXGNKZFJP-LLVKDONJSA-N	1	1	384.221	1.327	20	30		GDEDMO
CS(=O)(=O)NCC[N@@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932942747	657232019	/nfs/dbraw/zinc/23/20/19/657232019.db2.gz	FMCCLPYBRDZLCR-KNVOCYPGSA-N	1	1	390.296	1.638	20	30		GDEDMO
CS(=O)(=O)NCC[N@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932942747	657232021	/nfs/dbraw/zinc/23/20/21/657232021.db2.gz	FMCCLPYBRDZLCR-KNVOCYPGSA-N	1	1	390.296	1.638	20	30		GDEDMO
N#Cc1nc(NC(=O)N2CCC([N@H+]3CC[C@@H](O)C3)CC2)ccc1Br	ZINC000883117988	657273333	/nfs/dbraw/zinc/27/33/33/657273333.db2.gz	MJAGEGDFMUOYRA-GFCCVEGCSA-N	1	1	394.273	1.779	20	30		GDEDMO
C[C@@H]1C[N@@H+](CC#Cc2ccc(OC(F)(F)F)cc2)C[C@H]1CS(N)(=O)=O	ZINC000933702064	657299509	/nfs/dbraw/zinc/29/95/09/657299509.db2.gz	KFVNAQVSIQZPSO-OCCSQVGLSA-N	1	1	376.400	1.793	20	30		GDEDMO
C[C@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@H]1C[N@@H+](C)CCN1C	ZINC000896533970	658785215	/nfs/dbraw/zinc/78/52/15/658785215.db2.gz	QYYSIRMHVPIQKP-BLLLJJGKSA-N	1	1	379.302	1.614	20	30		GDEDMO
C[C@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@H]1CN(C)CC[N@@H+]1C	ZINC000896533970	658785228	/nfs/dbraw/zinc/78/52/28/658785228.db2.gz	QYYSIRMHVPIQKP-BLLLJJGKSA-N	1	1	379.302	1.614	20	30		GDEDMO
C[C@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@H]1CN(C)CC[N@H+]1C	ZINC000896533970	658785233	/nfs/dbraw/zinc/78/52/33/658785233.db2.gz	QYYSIRMHVPIQKP-BLLLJJGKSA-N	1	1	379.302	1.614	20	30		GDEDMO
CCOC(=O)N1C[C@@H](CO)[C@@H]([NH2+]Cc2cc(C#N)ccc2Br)C1	ZINC000898348470	658927696	/nfs/dbraw/zinc/92/76/96/658927696.db2.gz	ODAJUJZSRUBACI-ZFWWWQNUSA-N	1	1	382.258	1.860	20	30		GDEDMO
COc1cc(C#N)nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1	ZINC001164739144	720831387	/nfs/dbraw/zinc/83/13/87/720831387.db2.gz	HGVNMQDFPJRPSN-IMFGXOCKSA-N	1	1	393.495	1.933	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc1C#N	ZINC001164866670	721089778	/nfs/dbraw/zinc/08/97/78/721089778.db2.gz	UQKHYIPDFNPBJX-CABCVRRESA-N	1	1	395.854	1.748	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc1C#N	ZINC001164866670	721089784	/nfs/dbraw/zinc/08/97/84/721089784.db2.gz	UQKHYIPDFNPBJX-CABCVRRESA-N	1	1	395.854	1.748	20	30		GDEDMO
N#Cc1ncc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)nc1C#N	ZINC001164972660	722145507	/nfs/dbraw/zinc/14/55/07/722145507.db2.gz	AGFBUOLRHPAWHV-QFBILLFUSA-N	1	1	375.436	1.342	20	30		GDEDMO
C[N@H+](Cc1ccccc1C#N)C[C@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001571299783	946262460	/nfs/dbraw/zinc/26/24/60/946262460.db2.gz	URZIMRJHXCMYGI-CQSZACIVSA-N	1	1	390.451	1.661	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N(C)[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573285714	946785693	/nfs/dbraw/zinc/78/56/93/946785693.db2.gz	LTQLJSGNGLXKPF-HIFRSBDPSA-N	1	1	386.431	1.077	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CCC[C@@]2(CCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)C1	ZINC001573294661	946995487	/nfs/dbraw/zinc/99/54/87/946995487.db2.gz	FPSRNLITCXMBFE-QGZVFWFLSA-N	1	1	375.864	1.875	20	30		GDEDMO
C=C(Cl)C[N@H+]1CCC[C@@]2(CCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)C1	ZINC001573294661	946995495	/nfs/dbraw/zinc/99/54/95/946995495.db2.gz	FPSRNLITCXMBFE-QGZVFWFLSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1	ZINC001573567637	947049243	/nfs/dbraw/zinc/04/92/43/947049243.db2.gz	PPPPOCNUSFAAJJ-YWZLYKJASA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1(C)C	ZINC001573574013	947128816	/nfs/dbraw/zinc/12/88/16/947128816.db2.gz	QGVPMCULUCRDGP-BLLLJJGKSA-N	1	1	385.447	1.882	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573309577	947202975	/nfs/dbraw/zinc/20/29/75/947202975.db2.gz	KZFZJLOJXNVSFR-SJKOYZFVSA-N	1	1	376.486	1.336	20	30		GDEDMO
C=CCCCC(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@@H]1O	ZINC001573335068	947472299	/nfs/dbraw/zinc/47/22/99/947472299.db2.gz	VUXGDHZAZFTHFK-IRXDYDNUSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCCC(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@@H]1O	ZINC001573335068	947472303	/nfs/dbraw/zinc/47/23/03/947472303.db2.gz	VUXGDHZAZFTHFK-IRXDYDNUSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N(C)C[C@@H]1CC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573336851	947510547	/nfs/dbraw/zinc/51/05/47/947510547.db2.gz	RXQWJXNMWZIONT-YJBOKZPZSA-N	1	1	384.484	1.881	20	30		GDEDMO
C[C@@H](NC(=O)C#CC1CC1)[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001575248096	949061295	/nfs/dbraw/zinc/06/12/95/949061295.db2.gz	NIZHPLOLRMIFTP-BEFAXECRSA-N	1	1	378.480	1.997	20	30		GDEDMO
CC(C)(C)C#CC(=O)NC[C@@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)CCCO1	ZINC001573792653	949259305	/nfs/dbraw/zinc/25/93/05/949259305.db2.gz	BYTKDIVWMJQKBK-CQSZACIVSA-N	1	1	383.456	1.023	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2c[nH]c(C#N)c2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575886492	949889184	/nfs/dbraw/zinc/88/91/84/949889184.db2.gz	MRHXNVMYDLTIQR-IAQYHMDHSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[C@H](CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1cc(F)ccc1C#N	ZINC001574739908	950216966	/nfs/dbraw/zinc/21/69/66/950216966.db2.gz	ZDNTVJDSZBDBQB-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@@H+](C)Cc1ccc(F)c(C#N)c1	ZINC001575012067	950871634	/nfs/dbraw/zinc/87/16/34/950871634.db2.gz	VQSNNRZHBGYYDG-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571120542	952504710	/nfs/dbraw/zinc/50/47/10/952504710.db2.gz	NEPIKWJZRHEBHL-SWLSCSKDSA-N	1	1	375.864	1.874	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571120542	952504714	/nfs/dbraw/zinc/50/47/14/952504714.db2.gz	NEPIKWJZRHEBHL-SWLSCSKDSA-N	1	1	375.864	1.874	20	30		GDEDMO
C[C@]1(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC[N@H+](Cc2ccccc2C#N)C1	ZINC001571121145	952516408	/nfs/dbraw/zinc/51/64/08/952516408.db2.gz	WZLMSEPJVZRRMT-IBGZPJMESA-N	1	1	376.424	1.461	20	30		GDEDMO
C[C@]1(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC[N@@H+](Cc2ccccc2C#N)C1	ZINC001571121145	952516413	/nfs/dbraw/zinc/51/64/13/952516413.db2.gz	WZLMSEPJVZRRMT-IBGZPJMESA-N	1	1	376.424	1.461	20	30		GDEDMO
Cn1cc(C[NH2+]CC2(C#N)CCOCC2)c(-c2ccc(-c3nn[nH]n3)cc2)n1	ZINC001571142686	952644933	/nfs/dbraw/zinc/64/49/33/952644933.db2.gz	VLQHTJBFYHOBAS-UHFFFAOYSA-N	1	1	378.440	1.677	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N[C@@H]2CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c1	ZINC001571155086	952693019	/nfs/dbraw/zinc/69/30/19/952693019.db2.gz	HEFRXAZUJZJKNL-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N[C@@H]2CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c1	ZINC001571155086	952693021	/nfs/dbraw/zinc/69/30/21/952693021.db2.gz	HEFRXAZUJZJKNL-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1cc(C(=O)NCC2C[NH+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)c[nH]1	ZINC001571155323	952696038	/nfs/dbraw/zinc/69/60/38/952696038.db2.gz	NULCLGRNDLNTPL-UHFFFAOYSA-N	1	1	380.387	1.067	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001571229470	953169850	/nfs/dbraw/zinc/16/98/50/953169850.db2.gz	FWBLVWUKMDHRQW-JLZZUVOBSA-N	1	1	383.431	1.731	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CCO)CC2)cc1C(F)(F)F	ZINC000158736250	530535386	/nfs/dbraw/zinc/53/53/86/530535386.db2.gz	OLWZRENREKHWRV-UHFFFAOYSA-N	1	1	377.388	1.266	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CCC[N@H+](CCO)CC2)cc1C(F)(F)F	ZINC000158736250	530535387	/nfs/dbraw/zinc/53/53/87/530535387.db2.gz	OLWZRENREKHWRV-UHFFFAOYSA-N	1	1	377.388	1.266	20	30		GDEDMO
CC[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)[C@@H]1CCS(=O)(=O)C1	ZINC000060379744	530736426	/nfs/dbraw/zinc/73/64/26/530736426.db2.gz	ZDCAFUJIIJFDIJ-GFCCVEGCSA-N	1	1	381.523	1.946	20	30		GDEDMO
CC[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)[C@@H]1CCS(=O)(=O)C1	ZINC000060379744	530736428	/nfs/dbraw/zinc/73/64/28/530736428.db2.gz	ZDCAFUJIIJFDIJ-GFCCVEGCSA-N	1	1	381.523	1.946	20	30		GDEDMO
CS(=O)(=O)N[C@H]1CCC[N@@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1	ZINC000101544602	530824357	/nfs/dbraw/zinc/82/43/57/530824357.db2.gz	AVMRWGVQWZKSHE-AWEZNQCLSA-N	1	1	384.889	1.554	20	30		GDEDMO
C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1CN(C)CCN1C	ZINC000261787828	531099000	/nfs/dbraw/zinc/09/90/00/531099000.db2.gz	FZECCPXEAFOULG-HOTGVXAUSA-N	1	1	388.343	1.438	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(F)cc(F)c1Br	ZINC000293390319	531418259	/nfs/dbraw/zinc/41/82/59/531418259.db2.gz	NQCVMHQOKRGHDA-UHFFFAOYSA-N	1	1	388.212	1.737	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000293508623	531425260	/nfs/dbraw/zinc/42/52/60/531425260.db2.gz	XVSVTHUNRKPLNR-UHFFFAOYSA-N	1	1	377.242	1.331	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)NCC[N@@H+]2CCCOCC2)ccc1Br	ZINC000293759750	531442603	/nfs/dbraw/zinc/44/26/03/531442603.db2.gz	OWADYTZSYNCODG-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)NCC[N@H+]2CCCOCC2)ccc1Br	ZINC000293759750	531442607	/nfs/dbraw/zinc/44/26/07/531442607.db2.gz	OWADYTZSYNCODG-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cc2c(cc1Br)NC(=O)CO2	ZINC000293905533	531451797	/nfs/dbraw/zinc/45/17/97/531451797.db2.gz	FNYICBPASIHUQP-UHFFFAOYSA-N	1	1	380.242	1.465	20	30		GDEDMO
N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)cc1Br	ZINC000451108876	531551042	/nfs/dbraw/zinc/55/10/42/531551042.db2.gz	BTYCZGSQBHBSLS-SNVBAGLBSA-N	1	1	388.262	1.975	20	30		GDEDMO
N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CC[N@H+](C3CC3)C2)cc1Br	ZINC000451108876	531551048	/nfs/dbraw/zinc/55/10/48/531551048.db2.gz	BTYCZGSQBHBSLS-SNVBAGLBSA-N	1	1	388.262	1.975	20	30		GDEDMO
C#CC[N@H+](CCC(=O)NC(N)=O)[C@H]1CCOc2ccc(Br)cc21	ZINC000365205163	531627853	/nfs/dbraw/zinc/62/78/53/531627853.db2.gz	AYYVQKKDTMELQM-ZDUSSCGKSA-N	1	1	380.242	1.793	20	30		GDEDMO
C[C@H](CC#N)N(C)S(=O)(=O)NC[C@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000282326849	531739829	/nfs/dbraw/zinc/73/98/29/531739829.db2.gz	PGDQUOCXZMHQCL-WBVHZDCISA-N	1	1	382.555	1.672	20	30		GDEDMO
C[C@H](CC#N)N(C)S(=O)(=O)NC[C@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000282326849	531739832	/nfs/dbraw/zinc/73/98/32/531739832.db2.gz	PGDQUOCXZMHQCL-WBVHZDCISA-N	1	1	382.555	1.672	20	30		GDEDMO
COCCN(CCC#N)S(=O)(=O)NC[C@@H](C)[N@@H+]1CCc2sccc2C1	ZINC000282818375	531799850	/nfs/dbraw/zinc/79/98/50/531799850.db2.gz	LNMFNFJURMAMMG-CQSZACIVSA-N	1	1	386.543	1.191	20	30		GDEDMO
COCCN(CCC#N)S(=O)(=O)NC[C@@H](C)[N@H+]1CCc2sccc2C1	ZINC000282818375	531799855	/nfs/dbraw/zinc/79/98/55/531799855.db2.gz	LNMFNFJURMAMMG-CQSZACIVSA-N	1	1	386.543	1.191	20	30		GDEDMO
COCCC[N@@H+](C)CCNC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419671992	531950744	/nfs/dbraw/zinc/95/07/44/531950744.db2.gz	HTFYGPWJCCMJGX-UHFFFAOYSA-N	1	1	397.273	1.344	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)[C@H](C)C1	ZINC000419704892	531959290	/nfs/dbraw/zinc/95/92/90/531959290.db2.gz	HQOSMXLSJJYDKL-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)[C@H](C)C1	ZINC000419704892	531959291	/nfs/dbraw/zinc/95/92/91/531959291.db2.gz	HQOSMXLSJJYDKL-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[C@@H]1CN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C[C@H](C)[N@H+]1C	ZINC000419713344	531960991	/nfs/dbraw/zinc/96/09/91/531960991.db2.gz	QXKFDQLGKYTDIJ-PHIMTYICSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1CN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C[C@H](C)[N@@H+]1C	ZINC000419713344	531961001	/nfs/dbraw/zinc/96/10/01/531961001.db2.gz	QXKFDQLGKYTDIJ-PHIMTYICSA-N	1	1	379.258	1.810	20	30		GDEDMO
N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@@H](N2CCCS2(=O)=O)C1	ZINC000376439624	532214486	/nfs/dbraw/zinc/21/44/86/532214486.db2.gz	DFJLZEOPPYQVDT-CQSZACIVSA-N	1	1	382.511	1.448	20	30		GDEDMO
C[C@@H](C(=O)N(C)CCC#N)[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735515462	598248238	/nfs/dbraw/zinc/24/82/38/598248238.db2.gz	XRZZXGSWZADHTM-AWEZNQCLSA-N	1	1	383.456	1.470	20	30		GDEDMO
C[C@@H](C#N)Oc1ccc(C[NH+]2CCN(c3ccc(-c4nn[nH]n4)cn3)CC2)cc1	ZINC000824034628	608515993	/nfs/dbraw/zinc/51/59/93/608515993.db2.gz	MIGUYDKDPYXICU-HNNXBMFYSA-N	1	1	390.451	1.875	20	30		GDEDMO
N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](CC2(CO)COC2)CC1	ZINC000542783766	650412319	/nfs/dbraw/zinc/41/23/19/650412319.db2.gz	BOIGWHVIAXHJGZ-INIZCTEOSA-N	1	1	380.286	1.640	20	30		GDEDMO
C[C@H](C#N)CNC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000556663934	650707910	/nfs/dbraw/zinc/70/79/10/650707910.db2.gz	QXKJFDQVWKOIQT-LLVKDONJSA-N	1	1	381.278	1.877	20	30		GDEDMO
Cc1csc2nc(C)c(C=NNC(=S)NCCC[NH+]3CCOCC3)n12	ZINC000916311275	660191116	/nfs/dbraw/zinc/19/11/16/660191116.db2.gz	HIXRXMHYGGYXIG-UHFFFAOYSA-N	1	1	380.543	1.533	20	30		GDEDMO
O=[N+]([O-])c1cc(C=NNC(=S)NCCC[NH+]2CCOCC2)ccc1Cl	ZINC000916310562	660191169	/nfs/dbraw/zinc/19/11/69/660191169.db2.gz	XJAZKIRFWGLYOG-UHFFFAOYSA-N	1	1	385.877	1.769	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1CCC[N@@H+]1CCCO	ZINC000452340673	647321226	/nfs/dbraw/zinc/32/12/26/647321226.db2.gz	ASOXEKMBYVINOJ-CYBMUJFWSA-N	1	1	396.285	1.663	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cc(OC)ccc2Br)CC1	ZINC000921439268	660300314	/nfs/dbraw/zinc/30/03/14/660300314.db2.gz	WREOTNOGMYAGAS-UHFFFAOYSA-N	1	1	387.299	1.834	20	30		GDEDMO
C=CCN1CC[C@@H]([N@@H+](C)C[C@@H](O)COc2ccc(Br)cc2)C1=O	ZINC000499938577	648096237	/nfs/dbraw/zinc/09/62/37/648096237.db2.gz	ZTYFXJPTGNFRBX-GDBMZVCRSA-N	1	1	383.286	1.908	20	30		GDEDMO
C[C@H]1[C@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000516098754	648512906	/nfs/dbraw/zinc/51/29/06/648512906.db2.gz	SKOPPBQJZAKLFB-QWRGUYRKSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@H]1[C@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000516098754	648512911	/nfs/dbraw/zinc/51/29/11/648512911.db2.gz	SKOPPBQJZAKLFB-QWRGUYRKSA-N	1	1	379.258	1.810	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NCc1ccccc1C[N@@H+]1CC[C@H](O)C1	ZINC000593576329	652218875	/nfs/dbraw/zinc/21/88/75/652218875.db2.gz	QTCLBUUYVQGCSI-HNNXBMFYSA-N	1	1	377.491	1.665	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)Cc2ccc(Br)cc2C)CC1	ZINC000769855711	654487024	/nfs/dbraw/zinc/48/70/24/654487024.db2.gz	SEOJHUXVOQXHAC-UHFFFAOYSA-N	1	1	378.314	1.967	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](C)Cc2ccc(Br)cc2C)CC1	ZINC000769855711	654487029	/nfs/dbraw/zinc/48/70/29/654487029.db2.gz	SEOJHUXVOQXHAC-UHFFFAOYSA-N	1	1	378.314	1.967	20	30		GDEDMO
C#CCC[NH+]1CCC(NC(=O)c2sccc2S(=O)(=O)C(F)F)CC1	ZINC000747404793	654784661	/nfs/dbraw/zinc/78/46/61/654784661.db2.gz	QPKAYEXJAWKANR-UHFFFAOYSA-N	1	1	376.450	1.962	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCCNC(=O)c1ccc(Br)cc1	ZINC000730280000	654928092	/nfs/dbraw/zinc/92/80/92/654928092.db2.gz	WOPKFSXMKCEZOR-HNNXBMFYSA-N	1	1	378.270	1.393	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCCNC(=O)c1ccc(Br)cc1	ZINC000730280000	654928094	/nfs/dbraw/zinc/92/80/94/654928094.db2.gz	WOPKFSXMKCEZOR-HNNXBMFYSA-N	1	1	378.270	1.393	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cnc(Cl)c(Br)c1	ZINC000831637148	654990177	/nfs/dbraw/zinc/99/01/77/654990177.db2.gz	HKBURQLNSDMNQC-UHFFFAOYSA-N	1	1	380.695	1.731	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1	ZINC000815082594	655286296	/nfs/dbraw/zinc/28/62/96/655286296.db2.gz	AQSTVTODUFQVQK-UHFFFAOYSA-N	1	1	390.259	1.591	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CCN(c2ccccc2Br)C1=O	ZINC000818593348	655376954	/nfs/dbraw/zinc/37/69/54/655376954.db2.gz	VICNJUQEGTTXGY-AWEZNQCLSA-N	1	1	392.297	1.873	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[N@@H+](C3CC3)C[C@H]2C)s1	ZINC000820831374	655417872	/nfs/dbraw/zinc/41/78/72/655417872.db2.gz	JZEFDQLVGIHETB-DOMZBBRYSA-N	1	1	383.539	1.354	20	30		GDEDMO
C#C[C@@H]1CCC[N@@H+](CC(=O)NCC(=O)Nc2ccccc2Br)C1	ZINC000847030813	655464785	/nfs/dbraw/zinc/46/47/85/655464785.db2.gz	NUUPMPKFMFVLEY-CYBMUJFWSA-N	1	1	378.270	1.849	20	30		GDEDMO
C#C[C@@H]1CCC[N@H+](CC(=O)NCC(=O)Nc2ccccc2Br)C1	ZINC000847030813	655464788	/nfs/dbraw/zinc/46/47/88/655464788.db2.gz	NUUPMPKFMFVLEY-CYBMUJFWSA-N	1	1	378.270	1.849	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cc(Br)ccc1-n1cnnn1	ZINC000854664229	655673794	/nfs/dbraw/zinc/67/37/94/655673794.db2.gz	QURMCICSKBYULH-UHFFFAOYSA-N	1	1	377.246	1.110	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)[C@@H]1C[N@H+](C)CCO1	ZINC000866800516	655965123	/nfs/dbraw/zinc/96/51/23/655965123.db2.gz	SRDMATMEDISIFX-RDBSUJKOSA-N	1	1	375.897	1.858	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)[C@@H]1C[N@@H+](C)CCO1	ZINC000866800516	655965126	/nfs/dbraw/zinc/96/51/26/655965126.db2.gz	SRDMATMEDISIFX-RDBSUJKOSA-N	1	1	375.897	1.858	20	30		GDEDMO
CN(CC[NH+]1CC2(C1)CCOCC2)S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000867858777	656126592	/nfs/dbraw/zinc/12/65/92/656126592.db2.gz	CSEARDRWPXBGDU-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)C1	ZINC000923587586	656572425	/nfs/dbraw/zinc/57/24/25/656572425.db2.gz	ZYCRUIZLNZZQIR-RYUDHWBXSA-N	1	1	398.326	1.843	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)C1	ZINC000923587586	656572433	/nfs/dbraw/zinc/57/24/33/656572433.db2.gz	ZYCRUIZLNZZQIR-RYUDHWBXSA-N	1	1	398.326	1.843	20	30		GDEDMO
N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](C[C@@H](O)C2(O)CCC2)CC1	ZINC000930151268	657003440	/nfs/dbraw/zinc/00/34/40/657003440.db2.gz	VUIFMSYCDZIVNF-DLBZAZTESA-N	1	1	394.313	1.907	20	30		GDEDMO
CS(=O)(=O)N1CC(C[NH+]2CCN([C@H](C#N)c3cccc(Cl)c3)CC2)C1	ZINC000930280639	657011800	/nfs/dbraw/zinc/01/18/00/657011800.db2.gz	ZFRLESMBLLPCNP-QGZVFWFLSA-N	1	1	382.917	1.414	20	30		GDEDMO
C#CC1(O)CC[NH+](CC(=O)N(C)CCOc2ccc(Br)cc2)CC1	ZINC000931143787	657073160	/nfs/dbraw/zinc/07/31/60/657073160.db2.gz	KJZUMOHCWUPUNP-UHFFFAOYSA-N	1	1	395.297	1.746	20	30		GDEDMO
CO[C@@H]1CN(c2nc(C#N)c(Cl)s2)C[C@H]1NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C	ZINC001043012063	657759447	/nfs/dbraw/zinc/75/94/47/657759447.db2.gz	TZUHRAILNTXOCF-FPQZTECRSA-N	1	1	383.905	1.328	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC[C@@H]2[C@H]1CCC[N@@H+]2CCO	ZINC000889747706	658028442	/nfs/dbraw/zinc/02/84/42/658028442.db2.gz	BLZLUGUDBAQHFX-IAGOWNOFSA-N	1	1	392.297	1.921	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)N[C@@H]1CCC[N@@H+](CCCO)C1	ZINC000907221068	659701475	/nfs/dbraw/zinc/70/14/75/659701475.db2.gz	NEWCCRJISLRFKF-CYBMUJFWSA-N	1	1	379.507	1.898	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)N[C@@H]1CCC[N@H+](CCCO)C1	ZINC000907221068	659701480	/nfs/dbraw/zinc/70/14/80/659701480.db2.gz	NEWCCRJISLRFKF-CYBMUJFWSA-N	1	1	379.507	1.898	20	30		GDEDMO
COc1cc(N2CCCn3c(=O)cc(C[N@@H+](C)C(C)C)nc3C2)ncc1C#N	ZINC001164814655	720208861	/nfs/dbraw/zinc/20/88/61/720208861.db2.gz	VTQUYRJYUGOFRE-UHFFFAOYSA-N	1	1	382.468	1.769	20	30		GDEDMO
COc1cc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1C#N	ZINC001164746671	720809965	/nfs/dbraw/zinc/80/99/65/720809965.db2.gz	MLGCCUAZWGCFMR-YTQUADARSA-N	1	1	393.495	1.933	20	30		GDEDMO
COc1cc(C#N)nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1	ZINC001164739139	720831398	/nfs/dbraw/zinc/83/13/98/720831398.db2.gz	HGVNMQDFPJRPSN-ILZDJORESA-N	1	1	393.495	1.933	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3cc(C#N)cc(Cl)n3)CC2)C1	ZINC001164877288	721261522	/nfs/dbraw/zinc/26/15/22/721261522.db2.gz	QMFIURIWJJAXBT-UHFFFAOYSA-N	1	1	391.903	1.614	20	30		GDEDMO
COc1ccnc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)c1C#N	ZINC001164997626	722232295	/nfs/dbraw/zinc/23/22/95/722232295.db2.gz	RBQGMLLZVZUUAD-UHFFFAOYSA-N	1	1	379.468	1.109	20	30		GDEDMO
C=CCOc1cc(C)nc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)n1	ZINC001164997938	722233614	/nfs/dbraw/zinc/23/36/14/722233614.db2.gz	YVUKUZAMTPGMTK-UHFFFAOYSA-N	1	1	395.511	1.497	20	30		GDEDMO
C#CCCCC(=O)NC[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)CCCO1	ZINC001573283330	946712529	/nfs/dbraw/zinc/71/25/29/946712529.db2.gz	HAFNKXIMJUQCQS-CQSZACIVSA-N	1	1	388.497	1.439	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1cc(F)ccc1-c1nn[nH]n1)C2	ZINC001573561384	946961531	/nfs/dbraw/zinc/96/15/31/946961531.db2.gz	JZLVYWZFZLZXSN-ZDUSSCGKSA-N	1	1	383.431	1.590	20	30		GDEDMO
C=C(C)CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573293838	946969428	/nfs/dbraw/zinc/96/94/28/946969428.db2.gz	LEKMWSNXNOFRCX-BORJPKMPSA-N	1	1	381.484	1.943	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC(C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1	ZINC001573565985	947017976	/nfs/dbraw/zinc/01/79/76/947017976.db2.gz	YFLLBOPFYOXRRT-ZDUSSCGKSA-N	1	1	385.447	1.836	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CCC[C@@]2(CCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)C1	ZINC001573295494	947020473	/nfs/dbraw/zinc/02/04/73/947020473.db2.gz	QNDJOBBLGJWNRW-QGZVFWFLSA-N	1	1	375.864	1.875	20	30		GDEDMO
C=C(Cl)C[N@H+]1CCC[C@@]2(CCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)C1	ZINC001573295494	947020489	/nfs/dbraw/zinc/02/04/89/947020489.db2.gz	QNDJOBBLGJWNRW-QGZVFWFLSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@]2(CC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)C1	ZINC001573566346	947025501	/nfs/dbraw/zinc/02/55/01/947025501.db2.gz	BLSKKVXWDSUFLZ-FOIQADDNSA-N	1	1	379.468	1.841	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573295760	947028684	/nfs/dbraw/zinc/02/86/84/947028684.db2.gz	UHFUAXBHCNFHSC-FHWLQOOXSA-N	1	1	396.495	1.881	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)C1	ZINC001573566693	947029808	/nfs/dbraw/zinc/02/98/08/947029808.db2.gz	FLABYRMBXVGDNI-YJYMSZOUSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)C1	ZINC001573566903	947031479	/nfs/dbraw/zinc/03/14/79/947031479.db2.gz	HHYFSNMJGXYWFT-FZKQIMNGSA-N	1	1	385.497	1.902	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)C1	ZINC001573568206	947070359	/nfs/dbraw/zinc/07/03/59/947070359.db2.gz	ZFSKZPBCBVWAII-ORAYPTAESA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@@]2(C)C1	ZINC001573571083	947100287	/nfs/dbraw/zinc/10/02/87/947100287.db2.gz	YYIITNSPNDJMFA-TVZGQMOCSA-N	1	1	383.431	1.446	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@@H]1CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573308979	947189549	/nfs/dbraw/zinc/18/95/49/947189549.db2.gz	AKZXSLUFXAEJEI-BEFAXECRSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@@H]1CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573308979	947189555	/nfs/dbraw/zinc/18/95/55/947189555.db2.gz	AKZXSLUFXAEJEI-BEFAXECRSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573309340	947197022	/nfs/dbraw/zinc/19/70/22/947197022.db2.gz	HDWAXDKOGVRCDQ-YLJYHZDGSA-N	1	1	384.484	1.617	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573309576	947203538	/nfs/dbraw/zinc/20/35/38/947203538.db2.gz	KZFZJLOJXNVSFR-SJCJKPOMSA-N	1	1	376.486	1.336	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@]1(C)CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573310027	947215913	/nfs/dbraw/zinc/21/59/13/947215913.db2.gz	RKMJMVPWOAWHGN-MOPGFXCFSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCOCC(=O)N1CCC[C@@H]2[C@@H]1CCN2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573336190	947504181	/nfs/dbraw/zinc/50/41/81/947504181.db2.gz	KQCHCAPWUQBZBS-SJORKVTESA-N	1	1	383.456	1.424	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@H+]1Cc1cccc(C#N)c1	ZINC001575890701	949964134	/nfs/dbraw/zinc/96/41/34/949964134.db2.gz	YVCHTSJULZZWIZ-SUMWQHHRSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@@H+](C)Cc1ccc(F)c(C#N)c1	ZINC001574976420	950076182	/nfs/dbraw/zinc/07/61/82/950076182.db2.gz	SEZTZIQSFLNNKL-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)c[nH]1	ZINC001571155335	952695816	/nfs/dbraw/zinc/69/58/16/952695816.db2.gz	OIJXVPJKFOFTKT-ZDUSSCGKSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)c[nH]1	ZINC001571155335	952695819	/nfs/dbraw/zinc/69/58/19/952695819.db2.gz	OIJXVPJKFOFTKT-ZDUSSCGKSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)s1	ZINC001571209843	953067922	/nfs/dbraw/zinc/06/79/22/953067922.db2.gz	GOMZTBCALQWWKD-LLVKDONJSA-N	1	1	382.453	1.380	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)s1	ZINC001571209844	953067931	/nfs/dbraw/zinc/06/79/31/953067931.db2.gz	GOMZTBCALQWWKD-NSHDSACASA-N	1	1	382.453	1.380	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cc(Cn2cc(Br)cn2)on1	ZINC000294064365	531460390	/nfs/dbraw/zinc/46/03/90/531460390.db2.gz	VHFHQJOWEPHQBM-UHFFFAOYSA-N	1	1	380.246	1.367	20	30		GDEDMO
N#CCc1ccc(S(=O)(=O)NCCC[N@H+]2CCC[C@H]2C(N)=O)c(Cl)c1	ZINC000451177941	531560795	/nfs/dbraw/zinc/56/07/95/531560795.db2.gz	YUQCPCBCJCQVPU-AWEZNQCLSA-N	1	1	384.889	1.024	20	30		GDEDMO
N#CCc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@H]2C(N)=O)c(Cl)c1	ZINC000451177941	531560801	/nfs/dbraw/zinc/56/08/01/531560801.db2.gz	YUQCPCBCJCQVPU-AWEZNQCLSA-N	1	1	384.889	1.024	20	30		GDEDMO
N#CCc1ccc(S(=O)(=O)NCCCC[N@@H+]2CCC[C@H]2CO)c(Cl)c1	ZINC000451227481	531570007	/nfs/dbraw/zinc/57/00/07/531570007.db2.gz	LNCMVEUWUVKEDC-HNNXBMFYSA-N	1	1	385.917	1.921	20	30		GDEDMO
C[C@@H]1CC[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000556128213	531588158	/nfs/dbraw/zinc/58/81/58/531588158.db2.gz	APVOVHWYAJEGTI-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1ccc(Br)cc1S(=O)(=O)N1CC[C@H]([NH+]2CC=CC2)C1	ZINC000416404506	531603057	/nfs/dbraw/zinc/60/30/57/531603057.db2.gz	AMCBSQRWWHODFE-AWEZNQCLSA-N	1	1	382.283	1.956	20	30		GDEDMO
C[N@H+]1C[C@@H]2CN(S(=O)(=O)c3cc(Br)c(C#N)cc3F)C[C@@H]2C1	ZINC000296425445	531693981	/nfs/dbraw/zinc/69/39/81/531693981.db2.gz	VTPOZOHRGBNRSJ-PHIMTYICSA-N	1	1	388.262	1.642	20	30		GDEDMO
C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000282326843	531739633	/nfs/dbraw/zinc/73/96/33/531739633.db2.gz	PGDQUOCXZMHQCL-DOTOQJQBSA-N	1	1	382.555	1.672	20	30		GDEDMO
C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000282326843	531739643	/nfs/dbraw/zinc/73/96/43/531739643.db2.gz	PGDQUOCXZMHQCL-DOTOQJQBSA-N	1	1	382.555	1.672	20	30		GDEDMO
C=CCN(C)C(=O)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000453692709	531824895	/nfs/dbraw/zinc/82/48/95/531824895.db2.gz	MCLHXEZDKBQIHG-UHFFFAOYSA-N	1	1	396.289	1.179	20	30		GDEDMO
Cc1cc(NC[C@]2(O)CCSC2)c(C#N)c(NC[C@]2(O)CCSC2)[nH+]1	ZINC000596149206	531909931	/nfs/dbraw/zinc/90/99/31/531909931.db2.gz	RIHDGXOBFMTTJJ-IAGOWNOFSA-N	1	1	380.539	1.822	20	30		GDEDMO
C[C@H]1C[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@H+]1C	ZINC000419667970	531949909	/nfs/dbraw/zinc/94/99/09/531949909.db2.gz	CPFQZSVGTFSHFF-JQWIXIFHSA-N	1	1	379.258	1.858	20	30		GDEDMO
CN(C(=O)C(=O)Nc1cccc(C#N)c1Br)[C@@H]1CC[N@H+](C2CC2)C1	ZINC000419692609	531957615	/nfs/dbraw/zinc/95/76/15/531957615.db2.gz	GXLWSUUKVSSCHP-CYBMUJFWSA-N	1	1	391.269	1.954	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CCC([N@H+]2CC[C@H](O)C2)CC1	ZINC000598451650	531982639	/nfs/dbraw/zinc/98/26/39/531982639.db2.gz	WNYBSBFIAJAPNE-KRWDZBQOSA-N	1	1	392.297	1.921	20	30		GDEDMO
CCc1nc(C[NH+]2CCC(CNC(=O)N[C@@H]3CC[S@@](=O)C3)CC2)cs1	ZINC000330034111	532112742	/nfs/dbraw/zinc/11/27/42/532112742.db2.gz	WCIAZCKOWOBBLG-DLUDVSRJSA-N	1	1	384.571	1.942	20	30		GDEDMO
C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)NCC[NH+]2CCSCC2)cc1	ZINC000287411213	532214152	/nfs/dbraw/zinc/21/41/52/532214152.db2.gz	UGYORSXPZRMHGV-CYBMUJFWSA-N	1	1	382.511	1.543	20	30		GDEDMO
N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@H](N2CCCS2(=O)=O)C1	ZINC000376439623	532214679	/nfs/dbraw/zinc/21/46/79/532214679.db2.gz	DFJLZEOPPYQVDT-AWEZNQCLSA-N	1	1	382.511	1.448	20	30		GDEDMO
C[N@H+]1CC[C@@H]2OCCN(C(=O)COc3ccc(C#N)c(Br)c3)[C@@H]2C1	ZINC000333112325	532220367	/nfs/dbraw/zinc/22/03/67/532220367.db2.gz	SKTCCRMNOQPBTG-CVEARBPZSA-N	1	1	394.269	1.631	20	30		GDEDMO
CC[NH+]1CCN(C(=O)CC2CC[NH+]([C@@H](C(=O)[O-])c3cccc(C#N)c3)CC2)CC1	ZINC000829770333	601316273	/nfs/dbraw/zinc/31/62/73/601316273.db2.gz	HTRQPKWUNAXVLG-OAQYLSRUSA-N	1	1	398.507	1.950	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@H+]1CCCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000825914571	608088602	/nfs/dbraw/zinc/08/86/02/608088602.db2.gz	KIEGJFBDQHBMEB-UHFFFAOYSA-N	1	1	382.472	1.141	20	30		GDEDMO
CC(C)(C#N)CNC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000824058857	609411519	/nfs/dbraw/zinc/41/15/19/609411519.db2.gz	FWKUHYBWQKGYMT-UHFFFAOYSA-N	1	1	382.472	1.634	20	30		GDEDMO
CC(C)[C@H]1[N@@H+](C)C[C@@]12C[C@@H](O)[C@H](NS(=O)(=O)Cc1csc(C#N)c1)C2	ZINC000920274344	660268427	/nfs/dbraw/zinc/26/84/27/660268427.db2.gz	NECNIWXMCGWWLI-QBPKDAKJSA-N	1	1	383.539	1.519	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)ccc(Br)c1C#N	ZINC000521866693	648660651	/nfs/dbraw/zinc/66/06/51/648660651.db2.gz	RDNSPAUIURDVRQ-TXEJJXNPSA-N	1	1	391.269	1.588	20	30		GDEDMO
C[C@H](NC(=O)COc1cccc(Br)c1C#N)[C@@H]1C[N@H+](C)CCO1	ZINC000590680608	652140223	/nfs/dbraw/zinc/14/02/23/652140223.db2.gz	GSDPCZWXRVULQG-NHYWBVRUSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@H](NC(=O)COc1cccc(Br)c1C#N)[C@@H]1C[N@@H+](C)CCO1	ZINC000590680608	652140225	/nfs/dbraw/zinc/14/02/25/652140225.db2.gz	GSDPCZWXRVULQG-NHYWBVRUSA-N	1	1	382.258	1.535	20	30		GDEDMO
CN(C)CC[N@@H+](C)CCCNC(=O)Cc1ccc(Br)cc1C#N	ZINC000593716533	652242844	/nfs/dbraw/zinc/24/28/44/652242844.db2.gz	RRSQGSOODZXPNQ-UHFFFAOYSA-N	1	1	381.318	1.863	20	30		GDEDMO
CN(CCCNC(=O)Cc1ccc(Br)cc1C#N)CC[NH+](C)C	ZINC000593716533	652242848	/nfs/dbraw/zinc/24/28/48/652242848.db2.gz	RRSQGSOODZXPNQ-UHFFFAOYSA-N	1	1	381.318	1.863	20	30		GDEDMO
C#CCOc1ccc(Br)cc1C[NH2+]CC(=O)N1CCN(C)CC1	ZINC000742718327	654709205	/nfs/dbraw/zinc/70/92/05/654709205.db2.gz	OHNRNEZYBPGEAD-UHFFFAOYSA-N	1	1	380.286	1.325	20	30		GDEDMO
C#CC[N@@H+](CC)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000746457767	654760938	/nfs/dbraw/zinc/76/09/38/654760938.db2.gz	PRVXBYDSKIPLFS-UHFFFAOYSA-N	1	1	383.901	1.128	20	30		GDEDMO
C#CC[N@H+](CC)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000746457767	654760941	/nfs/dbraw/zinc/76/09/41/654760941.db2.gz	PRVXBYDSKIPLFS-UHFFFAOYSA-N	1	1	383.901	1.128	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)CN(C)C(=O)c1ccc(Br)o1	ZINC000756548370	655022407	/nfs/dbraw/zinc/02/24/07/655022407.db2.gz	PUQDDVFJYNJKPJ-LBPRGKRZSA-N	1	1	383.242	1.755	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N[C@@H](CO)c1ccc(Br)c(F)c1	ZINC000836491423	655145575	/nfs/dbraw/zinc/14/55/75/655145575.db2.gz	RNIDHJXLTIHVSG-HNNXBMFYSA-N	1	1	386.265	1.876	20	30		GDEDMO
N#Cc1c(F)ccc(C=NNC(=S)NCCC[NH+]2CCOCC2)c1Cl	ZINC000761748306	655149369	/nfs/dbraw/zinc/14/93/69/655149369.db2.gz	DDMDLXDIHUCWTA-UHFFFAOYSA-N	1	1	383.880	1.871	20	30		GDEDMO
C#CCOCCC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000837009342	655163349	/nfs/dbraw/zinc/16/33/49/655163349.db2.gz	BOPXUIXNPRFWCE-UHFFFAOYSA-N	1	1	381.274	1.574	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(Br)c(C(C)=O)c1	ZINC000815082411	655286238	/nfs/dbraw/zinc/28/62/38/655286238.db2.gz	PCOWLYYSNMWAQL-UHFFFAOYSA-N	1	1	387.299	1.885	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[C@@H](C)[N@H+](C3CC3)C2)s1	ZINC000820720204	655414357	/nfs/dbraw/zinc/41/43/57/655414357.db2.gz	FSEKZIZBURVMJI-OLZOCXBDSA-N	1	1	383.539	1.496	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@H+](C(C)(C)C)C2)s1	ZINC000824386081	655474693	/nfs/dbraw/zinc/47/46/93/655474693.db2.gz	JBSCJGWUKANRPL-CYBMUJFWSA-N	1	1	385.555	1.744	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H]3[C@@H](CC[N@@H+]3C)C2)s1	ZINC000827211680	655507756	/nfs/dbraw/zinc/50/77/56/655507756.db2.gz	KAJQELHOLGIBFV-DZGCQCFKSA-N	1	1	383.539	1.308	20	30		GDEDMO
CN(CC[NH+]1CC2(C1)CCOCC2)S(=O)(=O)c1cccc(Cl)c1C#N	ZINC000867858635	656126278	/nfs/dbraw/zinc/12/62/78/656126278.db2.gz	DRERGXDZHGDFCF-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C[N@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)CC[C@H]21	ZINC000874174616	656448414	/nfs/dbraw/zinc/44/84/14/656448414.db2.gz	PSMWMDPKMIUBKY-GXTWGEPZSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[N@H+]1CCC[C@H]2[C@@H]1CCN2C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000874366734	656465439	/nfs/dbraw/zinc/46/54/39/656465439.db2.gz	IQQGETKTTIMQAM-GJZGRUSLSA-N	1	1	391.269	1.954	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(C)cc2)C1	ZINC000875703735	656554940	/nfs/dbraw/zinc/55/49/40/656554940.db2.gz	IBECPNIOLKORJI-OAHLLOKOSA-N	1	1	380.286	1.710	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2ccc(Br)cc2-n2cncn2)C1	ZINC000923565513	656571348	/nfs/dbraw/zinc/57/13/48/656571348.db2.gz	DAIUMAZQBXRMNQ-CQSZACIVSA-N	1	1	388.269	1.857	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(Br)cc2-n2cncn2)C1	ZINC000923565513	656571352	/nfs/dbraw/zinc/57/13/52/656571352.db2.gz	DAIUMAZQBXRMNQ-CQSZACIVSA-N	1	1	388.269	1.857	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CNC(=O)c2cccc(Br)c2)C1	ZINC000923594808	656573859	/nfs/dbraw/zinc/57/38/59/656573859.db2.gz	NAQZUNUBFQXLEP-OAHLLOKOSA-N	1	1	378.270	1.393	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CNC(=O)c2cccc(Br)c2)C1	ZINC000923594808	656573861	/nfs/dbraw/zinc/57/38/61/656573861.db2.gz	NAQZUNUBFQXLEP-OAHLLOKOSA-N	1	1	378.270	1.393	20	30		GDEDMO
CC#CCS(=O)(=O)c1cccc(C(=O)N2C[C@@H](SC)[C@H]([NH+](C)C)C2)c1	ZINC000935113311	657402879	/nfs/dbraw/zinc/40/28/79/657402879.db2.gz	NQRAZPKBGXWXIS-IAGOWNOFSA-N	1	1	380.535	1.601	20	30		GDEDMO
CO[C@@H]1CN(c2nc(Cl)c(C#N)s2)C[C@H]1NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C	ZINC001043012206	657759153	/nfs/dbraw/zinc/75/91/53/657759153.db2.gz	WQPYSJOSVHSNEX-DDHJBXDOSA-N	1	1	383.905	1.328	20	30		GDEDMO
Cn1cc(C[NH2+]C[C@@H](O)COc2ccc(CC#N)cc2)c(Br)n1	ZINC000905519285	659461127	/nfs/dbraw/zinc/46/11/27/659461127.db2.gz	AANZWUZOIFQHGQ-CQSZACIVSA-N	1	1	379.258	1.778	20	30		GDEDMO
C=C(Cl)CSc1nc(C)c(CC(=O)N2CC[N@@H+](C)C[C@H]2CO)s1	ZINC000912735606	660050937	/nfs/dbraw/zinc/05/09/37/660050937.db2.gz	BGUIFRVNFHUOCL-LBPRGKRZSA-N	1	1	375.947	1.974	20	30		GDEDMO
C=C(Cl)CSc1nc(C)c(CC(=O)N2CC[N@H+](C)C[C@H]2CO)s1	ZINC000912735606	660050938	/nfs/dbraw/zinc/05/09/38/660050938.db2.gz	BGUIFRVNFHUOCL-LBPRGKRZSA-N	1	1	375.947	1.974	20	30		GDEDMO
COc1ccnc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1C#N	ZINC001164746048	720823233	/nfs/dbraw/zinc/82/32/33/720823233.db2.gz	XRVRUGMAKLVEIF-ZHALLVOQSA-N	1	1	393.495	1.933	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)nc1C#N	ZINC001164866701	721090516	/nfs/dbraw/zinc/09/05/16/721090516.db2.gz	UQKHYIPDFNPBJX-LSDHHAIUSA-N	1	1	395.854	1.748	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)nc1C#N	ZINC001164866701	721090522	/nfs/dbraw/zinc/09/05/22/721090522.db2.gz	UQKHYIPDFNPBJX-LSDHHAIUSA-N	1	1	395.854	1.748	20	30		GDEDMO
COC(=O)c1cc(C#N)cnc1N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164880415	721177191	/nfs/dbraw/zinc/17/71/91/721177191.db2.gz	WKHMYHYKMMAIMQ-QZTJIDSGSA-N	1	1	393.447	1.615	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1C[C@H]2CC[N@H+](Cc3cnn(C)c3)C[C@@H]2C1	ZINC001164765958	721197999	/nfs/dbraw/zinc/19/79/99/721197999.db2.gz	ITNHRLXYUWNSAA-QZTJIDSGSA-N	1	1	380.496	1.689	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nc(Cl)ncc3C#N)CC2)C1	ZINC001164868521	721267544	/nfs/dbraw/zinc/26/75/44/721267544.db2.gz	AGVSEBTXLIOUJB-UHFFFAOYSA-N	1	1	392.891	1.009	20	30		GDEDMO
CC(C)[C@H]1CN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC[N@@H+]1Cc1ccccc1	ZINC001571295544	946166178	/nfs/dbraw/zinc/16/61/78/946166178.db2.gz	XCDURDJWCMTMKT-QGZVFWFLSA-N	1	1	389.467	1.875	20	30		GDEDMO
CC(C)[C@H]1CN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC[N@H+]1Cc1ccccc1	ZINC001571295544	946166185	/nfs/dbraw/zinc/16/61/85/946166185.db2.gz	XCDURDJWCMTMKT-QGZVFWFLSA-N	1	1	389.467	1.875	20	30		GDEDMO
C[N@H+](Cc1ccccc1C#N)[C@H]1CCCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571299807	946262834	/nfs/dbraw/zinc/26/28/34/946262834.db2.gz	VILUCTOCLYUHBT-KRWDZBQOSA-N	1	1	390.451	1.803	20	30		GDEDMO
C[N@@H+](Cc1ccccc1C#N)[C@H]1CCCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571299807	946262843	/nfs/dbraw/zinc/26/28/43/946262843.db2.gz	VILUCTOCLYUHBT-KRWDZBQOSA-N	1	1	390.451	1.803	20	30		GDEDMO
COc1ccc(C#N)cc1C[N@@H+]1CC[C@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571310167	946464321	/nfs/dbraw/zinc/46/43/21/946464321.db2.gz	XMGGRHIGIWWHKJ-HNNXBMFYSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(C#N)cc1C[N@H+]1CC[C@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571310167	946464328	/nfs/dbraw/zinc/46/43/28/946464328.db2.gz	XMGGRHIGIWWHKJ-HNNXBMFYSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CCC[N@@H+]1CCC[C@H]([C@H]2CCCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573283593	946719784	/nfs/dbraw/zinc/71/97/84/946719784.db2.gz	VNNVZHVLYIEUEL-MAUKXSAKSA-N	1	1	381.484	1.925	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N(C)C[C@H](C)Nc1cccc(F)c1-c1nn[nH]n1	ZINC001573286271	946798742	/nfs/dbraw/zinc/79/87/42/946798742.db2.gz	XWRQHHNIWAALHE-BBRMVZONSA-N	1	1	385.447	1.362	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)C[C@H](C)Nc1cccc(F)c1-c1nn[nH]n1	ZINC001573286271	946798748	/nfs/dbraw/zinc/79/87/48/946798748.db2.gz	XWRQHHNIWAALHE-BBRMVZONSA-N	1	1	385.447	1.362	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2-c2nn[nH]n2)CC1	ZINC001573286399	946805407	/nfs/dbraw/zinc/80/54/07/946805407.db2.gz	ARZUQMJGGKKZTK-RDJZCZTQSA-N	1	1	382.468	1.376	20	30		GDEDMO
C#Cc1ccc(C(=O)N2C[C@H]3CC[N@@H+](Cc4ccc(-c5nn[nH]n5)cc4)C[C@H]32)nc1	ZINC001573288892	946880477	/nfs/dbraw/zinc/88/04/77/946880477.db2.gz	VESJYTVRFPTQHP-UYAOXDASSA-N	1	1	399.458	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573566583	947027011	/nfs/dbraw/zinc/02/70/11/947027011.db2.gz	DIIYUYXRWFPAPE-DZGCQCFKSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573567146	947039616	/nfs/dbraw/zinc/03/96/16/947039616.db2.gz	IZAZJFCFLZARAQ-UONOGXRCSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@]12CCC[C@@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2	ZINC001573572040	947108195	/nfs/dbraw/zinc/10/81/95/947108195.db2.gz	DHSIRPULNFDWME-RNRVQEDPSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2-c2nn[nH]n2)CCC1(F)F	ZINC001573582385	947192012	/nfs/dbraw/zinc/19/20/12/947192012.db2.gz	DFUGVGZAWWGKPC-GXTWGEPZSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N(CC[N@@H+](C)Cc1ccccc1-c1nn[nH]n1)C(C)C	ZINC001573310226	947217456	/nfs/dbraw/zinc/21/74/56/947217456.db2.gz	VJFOQIGEEJOXLT-FQEVSTJZSA-N	1	1	386.500	1.863	20	30		GDEDMO
C=CCOCC(=O)NCc1ccc2c(c1)CN(c1cc[nH+]cc1-c1nn[nH]n1)C2	ZINC001573342778	947545654	/nfs/dbraw/zinc/54/56/54/947545654.db2.gz	DCZJTIDXFUPFPY-UHFFFAOYSA-N	1	1	391.435	1.601	20	30		GDEDMO
Cn1cc(C[NH+]2CCN(CCC#N)CC2)c(-c2ccc(-c3nn[nH]n3)cc2)n1	ZINC000826361048	948127144	/nfs/dbraw/zinc/12/71/44/948127144.db2.gz	JKPSFCHATNDPES-UHFFFAOYSA-N	1	1	377.456	1.298	20	30		GDEDMO
C[C@@H](NC(=O)C#CC1CC1)[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001575248097	949057596	/nfs/dbraw/zinc/05/75/96/949057596.db2.gz	NIZHPLOLRMIFTP-DNVCBOLYSA-N	1	1	378.480	1.997	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@@H+](C)Cc1ccc(C#N)c(F)c1	ZINC001574976424	950073866	/nfs/dbraw/zinc/07/38/66/950073866.db2.gz	SPKLMBOIIFTGRN-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N[C@H]2CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c1	ZINC001571155085	952692921	/nfs/dbraw/zinc/69/29/21/952692921.db2.gz	HEFRXAZUJZJKNL-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N[C@H]2CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c1	ZINC001571155085	952692926	/nfs/dbraw/zinc/69/29/26/952692926.db2.gz	HEFRXAZUJZJKNL-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1ccc(C[NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1	ZINC000048711539	530670277	/nfs/dbraw/zinc/67/02/77/530670277.db2.gz	CHHAAVAOXYVYIU-UHFFFAOYSA-N	1	1	377.491	1.930	20	30		GDEDMO
CS(=O)(=O)NCC[C@@H]1CCCC[N@H+]1CCC(=O)Nc1sccc1C#N	ZINC000126092529	531014989	/nfs/dbraw/zinc/01/49/89/531014989.db2.gz	FKWGGDKGVNGNRH-AWEZNQCLSA-N	1	1	384.527	1.742	20	30		GDEDMO
CN(C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)cc1C#N	ZINC000155310772	531199474	/nfs/dbraw/zinc/19/94/74/531199474.db2.gz	VCHRTNHMUOPTBD-UHFFFAOYSA-N	1	1	384.933	1.858	20	30		GDEDMO
C[N@H+]1CCC[C@H](CNS(=O)(=O)N2CCO[C@H](C#N)C2)[C@H]1c1cccs1	ZINC000410132538	531277651	/nfs/dbraw/zinc/27/76/51/531277651.db2.gz	WZIFRZZRJOUVLO-FMKPAKJESA-N	1	1	384.527	1.190	20	30		GDEDMO
N#Cc1cc(Cl)ccc1S(=O)(=O)N1CCC(C[NH+]2CCOCC2)CC1	ZINC000266260314	531332450	/nfs/dbraw/zinc/33/24/50/531332450.db2.gz	ZAQOALFGAVVVPU-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(C(=O)OC)oc1Br	ZINC000293714667	531439179	/nfs/dbraw/zinc/43/91/79/531439179.db2.gz	FCMAXOHYYPUQIH-UHFFFAOYSA-N	1	1	393.259	1.062	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)c1cc(S(C)(=O)=O)ccc1Br	ZINC000293967399	531454948	/nfs/dbraw/zinc/45/49/48/531454948.db2.gz	LSVQDQVVWNGUHO-UHFFFAOYSA-N	1	1	387.299	1.538	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cc(S(C)(=O)=O)ccc1Br	ZINC000293967399	531454955	/nfs/dbraw/zinc/45/49/55/531454955.db2.gz	LSVQDQVVWNGUHO-UHFFFAOYSA-N	1	1	387.299	1.538	20	30		GDEDMO
CC[C@H](CO)[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000450260498	531491150	/nfs/dbraw/zinc/49/11/50/531491150.db2.gz	CSNVBJGGUGHMJR-CYBMUJFWSA-N	1	1	396.285	1.615	20	30		GDEDMO
C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000294741202	531494317	/nfs/dbraw/zinc/49/43/17/531494317.db2.gz	LIVRQUXDSJUFHF-BXUZGUMPSA-N	1	1	391.269	1.954	20	30		GDEDMO
C[C@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000416315022	531576495	/nfs/dbraw/zinc/57/64/95/531576495.db2.gz	UFRRFYMFSWMXMG-STQMWFEESA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000416315022	531576500	/nfs/dbraw/zinc/57/65/00/531576500.db2.gz	UFRRFYMFSWMXMG-STQMWFEESA-N	1	1	396.285	1.613	20	30		GDEDMO
CNS(=O)(=O)C[C@H]1CCC[N@H+]1CCC(=O)Nc1ccc(C#N)c(Cl)c1	ZINC000494751630	531622089	/nfs/dbraw/zinc/62/20/89/531622089.db2.gz	GTNAIVRBCTYFHF-CQSZACIVSA-N	1	1	384.889	1.554	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)cc1Br	ZINC000588375646	531653191	/nfs/dbraw/zinc/65/31/91/531653191.db2.gz	OPWRZSYMEMTYCY-AWEZNQCLSA-N	1	1	391.269	1.860	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1C[N@H+](C)CCO1	ZINC000590237344	531684844	/nfs/dbraw/zinc/68/48/44/531684844.db2.gz	HRKAOQNRMKAGTA-HZMBPMFUSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1C[N@@H+](C)CCO1	ZINC000590237344	531684849	/nfs/dbraw/zinc/68/48/49/531684849.db2.gz	HRKAOQNRMKAGTA-HZMBPMFUSA-N	1	1	395.257	1.095	20	30		GDEDMO
CN(C)CC[N@@H+](C)CCCNC(=O)COc1ccc(C#N)c(Br)c1	ZINC000451794468	531686762	/nfs/dbraw/zinc/68/67/62/531686762.db2.gz	GTUSLXXNDVXJCX-UHFFFAOYSA-N	1	1	397.317	1.699	20	30		GDEDMO
CN(CCCNC(=O)COc1ccc(C#N)c(Br)c1)CC[NH+](C)C	ZINC000451794468	531686770	/nfs/dbraw/zinc/68/67/70/531686770.db2.gz	GTUSLXXNDVXJCX-UHFFFAOYSA-N	1	1	397.317	1.699	20	30		GDEDMO
Cc1ncsc1C[N@H+](C)C[C@H]1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C1	ZINC000282387854	531746723	/nfs/dbraw/zinc/74/67/23/531746723.db2.gz	RGSWAOCJXLSGAL-UKRRQHHQSA-N	1	1	385.559	1.542	20	30		GDEDMO
C[NH+]1CCN(C(=O)CCNC(=O)Cc2ccc(Br)cc2C#N)CC1	ZINC000593465304	531836155	/nfs/dbraw/zinc/83/61/55/531836155.db2.gz	PWOHWPLUFWODAS-UHFFFAOYSA-N	1	1	393.285	1.144	20	30		GDEDMO
CNS(=O)(=O)[C@H]1CCC[N@@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1	ZINC000369289393	531955167	/nfs/dbraw/zinc/95/51/67/531955167.db2.gz	ZMEIDIIMTZMTJR-AWEZNQCLSA-N	1	1	384.889	1.554	20	30		GDEDMO
C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000332550912	532194260	/nfs/dbraw/zinc/19/42/60/532194260.db2.gz	JQSWBDVFXNBJDJ-WCQYABFASA-N	1	1	391.269	1.954	20	30		GDEDMO
C[C@H](C(=O)N(C)CCC#N)[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735515463	598248427	/nfs/dbraw/zinc/24/84/27/598248427.db2.gz	XRZZXGSWZADHTM-CQSZACIVSA-N	1	1	383.456	1.470	20	30		GDEDMO
C=C(Cl)CNC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735402258	599452751	/nfs/dbraw/zinc/45/27/51/599452751.db2.gz	OLGFUSXUHYHGJP-UHFFFAOYSA-N	1	1	375.864	1.837	20	30		GDEDMO
N#Cc1ccc(CN2CC[NH+](C[C@@H](O)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1	ZINC000822825357	606849360	/nfs/dbraw/zinc/84/93/60/606849360.db2.gz	BVMOJJAEKQOZLN-HXUWFJFHSA-N	1	1	389.463	1.590	20	30		GDEDMO
N#Cc1csc(C[NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1	ZINC000540812726	650370525	/nfs/dbraw/zinc/37/05/25/650370525.db2.gz	IDFYFCOIBUYYOJ-UHFFFAOYSA-N	1	1	383.520	1.992	20	30		GDEDMO
CC(C)[C@@H](C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1)[NH+]1C[C@@H](C)O[C@H](C)C1	ZINC000328743114	645276295	/nfs/dbraw/zinc/27/62/95/645276295.db2.gz	OIICJCVSJVDNRP-WCVJEAGWSA-N	1	1	375.535	1.358	20	30		GDEDMO
C[N@@H+](CCNC(=O)N1CCN(c2ccc(Br)cn2)CC1)C1CC1	ZINC000329438682	645312889	/nfs/dbraw/zinc/31/28/89/645312889.db2.gz	MLQFYNZJMVILPU-UHFFFAOYSA-N	1	1	382.306	1.974	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)CCC)cc2)CC1	ZINC000921437086	660300502	/nfs/dbraw/zinc/30/05/02/660300502.db2.gz	MIUAPHRCBGOVLK-UHFFFAOYSA-N	1	1	384.523	1.246	20	30		GDEDMO
C[NH+](C)CCN(C(=O)c1cccc(SCC#N)c1)[C@H]1CCS(=O)(=O)C1	ZINC000467639276	647648514	/nfs/dbraw/zinc/64/85/14/647648514.db2.gz	VJVGEFDCUXQRET-HNNXBMFYSA-N	1	1	381.523	1.493	20	30		GDEDMO
CN(C)S(=O)(=O)CCC[NH+]1CCN([C@H](C#N)c2cccc(Cl)c2)CC1	ZINC000471005340	647737299	/nfs/dbraw/zinc/73/72/99/647737299.db2.gz	JUMQXBBJUHKVDZ-QGZVFWFLSA-N	1	1	384.933	1.804	20	30		GDEDMO
OC1(C(F)(F)F)CCC(=NNC(=S)NCCC[NH+]2CCOCC2)CC1	ZINC000734745464	654539370	/nfs/dbraw/zinc/53/93/70/654539370.db2.gz	UJPODRGKTNWCKV-UHFFFAOYSA-N	1	1	382.452	1.396	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1C	ZINC000807545774	655085870	/nfs/dbraw/zinc/08/58/70/655085870.db2.gz	KYIGYLDVCIPVOX-DOMZBBRYSA-N	1	1	380.286	1.648	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1C[C@H](C)[N@H+](Cc2ccccc2)C1	ZINC000807749148	655089058	/nfs/dbraw/zinc/08/90/58/655089058.db2.gz	QYGXZHDHFUOPPH-ZFWWWQNUSA-N	1	1	380.286	1.790	20	30		GDEDMO
CCC(=NNC1=[NH+][C@H]2CCCC[C@@H]2N1)c1ccc(Cl)c(S(N)(=O)=O)c1	ZINC000794523281	655145818	/nfs/dbraw/zinc/14/58/18/655145818.db2.gz	GWHPLXOTCUMSPY-KBPBESRZSA-N	1	1	383.905	1.962	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)c(F)cc1C	ZINC000815861286	655306867	/nfs/dbraw/zinc/30/68/67/655306867.db2.gz	ZWVAKXZMVAGNFR-UHFFFAOYSA-N	1	1	384.249	1.906	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O	ZINC000818602902	655377212	/nfs/dbraw/zinc/37/72/12/655377212.db2.gz	JBOXOZWNSZUNLN-UHFFFAOYSA-N	1	1	392.253	1.116	20	30		GDEDMO
CON(C)C(=O)[C@H](CCSC)[NH2+]CCS(=O)(=O)c1ccc(C#N)cc1	ZINC000819171930	655387444	/nfs/dbraw/zinc/38/74/44/655387444.db2.gz	RPTKMVHIZYFWRJ-HNNXBMFYSA-N	1	1	385.511	1.063	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@@H+](C)[C@@H](C)C2)s1	ZINC000820242595	655406033	/nfs/dbraw/zinc/40/60/33/655406033.db2.gz	WBDBWKQRBYTRPZ-KBPBESRZSA-N	1	1	385.555	1.696	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000845344387	655427032	/nfs/dbraw/zinc/42/70/32/655427032.db2.gz	VXJIKNQAFBISIA-HZPDHXFCSA-N	1	1	378.270	1.843	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cnc(OC)c(Br)c1C	ZINC000850460160	655555775	/nfs/dbraw/zinc/55/57/75/655555775.db2.gz	RNBKFVMMIVSROS-UHFFFAOYSA-N	1	1	397.273	1.171	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1C	ZINC000875633712	656551678	/nfs/dbraw/zinc/55/16/78/656551678.db2.gz	RCRQHJDQQJBLDI-CJNGLKHVSA-N	1	1	394.313	1.896	20	30		GDEDMO
N#Cc1sc(NC(=O)NCC2([NH+]3CCOCC3)CCOCC2)nc1Cl	ZINC000888424391	657904042	/nfs/dbraw/zinc/90/40/42/657904042.db2.gz	RPYROQPRAANKNV-UHFFFAOYSA-N	1	1	385.877	1.671	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164878624	721180579	/nfs/dbraw/zinc/18/05/79/721180579.db2.gz	QRZLIEPIIOXPJK-SJORKVTESA-N	1	1	389.463	1.657	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)cn1	ZINC001573287456	946839032	/nfs/dbraw/zinc/83/90/32/946839032.db2.gz	HPTKSSCFGGKBNU-LJQANCHMSA-N	1	1	387.447	1.637	20	30		GDEDMO
C=C(CCC(=O)OC)C(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC001573294554	946993300	/nfs/dbraw/zinc/99/33/00/946993300.db2.gz	HNTGUYLSHHEZLG-UHFFFAOYSA-N	1	1	398.467	1.410	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1cccc(-c3nn[nH]n3)c1)C2	ZINC001573566708	947030376	/nfs/dbraw/zinc/03/03/76/947030376.db2.gz	FWDAVCUJNSYEBK-FOIQADDNSA-N	1	1	379.468	1.841	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@]2(C1)CCCN(C(=O)c1cc(-c3nn[nH]n3)c[nH]1)C2	ZINC001573295889	947031695	/nfs/dbraw/zinc/03/16/95/947031695.db2.gz	WCPUSTMYFNPWAH-QGZVFWFLSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@]1(C)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573575895	947145812	/nfs/dbraw/zinc/14/58/12/947145812.db2.gz	BLPJKZZZOZYVRU-YJYMSZOUSA-N	1	1	385.447	1.884	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CCC[C@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573309913	947213800	/nfs/dbraw/zinc/21/38/00/947213800.db2.gz	PRMPFUIASDHTKJ-UGSOOPFHSA-N	1	1	390.513	1.678	20	30		GDEDMO
C=CCCOCC(=O)N1CCC[C@@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)s1	ZINC001573336873	947512156	/nfs/dbraw/zinc/51/21/56/947512156.db2.gz	RZZBORHAUJXKTN-CQSZACIVSA-N	1	1	390.513	1.944	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573350876	947603060	/nfs/dbraw/zinc/60/30/60/947603060.db2.gz	JRQPBWMUMUHJRT-UXLLHSPISA-N	1	1	386.431	1.287	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573350876	947603067	/nfs/dbraw/zinc/60/30/67/947603067.db2.gz	JRQPBWMUMUHJRT-UXLLHSPISA-N	1	1	386.431	1.287	20	30		GDEDMO
C[C@H](NC(=O)C#CC(C)(C)C)C1C[NH+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001575248603	949072065	/nfs/dbraw/zinc/07/20/65/949072065.db2.gz	UOWKPVCRZJBVNL-ZDUSSCGKSA-N	1	1	384.459	1.992	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@H+]1Cc1ccc(C#N)cc1	ZINC001575886480	949887059	/nfs/dbraw/zinc/88/70/59/949887059.db2.gz	MOLCDGVSJZRIRC-CXAGYDPISA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001575889805	949937799	/nfs/dbraw/zinc/93/77/99/949937799.db2.gz	UCDOQSCBOKTANY-CXAGYDPISA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@H+]1Cc1cccc(C#N)c1	ZINC001575891916	950040384	/nfs/dbraw/zinc/04/03/84/950040384.db2.gz	PHFGAIJBXBMJCL-XJKSGUPXSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001574983483	950222420	/nfs/dbraw/zinc/22/24/20/950222420.db2.gz	OYCYUMKACAHNHZ-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001574983483	950222439	/nfs/dbraw/zinc/22/24/39/950222439.db2.gz	OYCYUMKACAHNHZ-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H]1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC[N@@H+]1Cc1ccccc1	ZINC001576213538	950633711	/nfs/dbraw/zinc/63/37/11/950633711.db2.gz	CFUHIBBZLDMXKL-CQSZACIVSA-N	1	1	375.440	1.629	20	30		GDEDMO
C[C@@H]1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC[N@H+]1Cc1ccccc1	ZINC001576213538	950633717	/nfs/dbraw/zinc/63/37/17/950633717.db2.gz	CFUHIBBZLDMXKL-CQSZACIVSA-N	1	1	375.440	1.629	20	30		GDEDMO
C[C@@H](C[N@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001574771906	950949677	/nfs/dbraw/zinc/94/96/77/950949677.db2.gz	MRHQETATHSGKPI-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](C[N@@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001574771906	950949685	/nfs/dbraw/zinc/94/96/85/950949685.db2.gz	MRHQETATHSGKPI-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)Nc2ccc(N3CC[NH+](CC(=O)[O-])CC3)cc2)C1	ZINC001588476914	983513711	/nfs/dbraw/zinc/51/37/11/983513711.db2.gz	SAVZRYZQSVEGIO-SFHVURJKSA-N	1	1	399.495	1.112	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)Nc2ccc(N3CC[NH+](CC(=O)[O-])CC3)cc2)C1	ZINC001588476914	983513712	/nfs/dbraw/zinc/51/37/12/983513712.db2.gz	SAVZRYZQSVEGIO-SFHVURJKSA-N	1	1	399.495	1.112	20	30		GDEDMO
CC[NH+]1CCC([NH+]2CCC(C(=O)N3CCC(C#N)(C(=O)[O-])CC3)CC2)CC1	ZINC001596409261	983990773	/nfs/dbraw/zinc/99/07/73/983990773.db2.gz	VJIAXCHUTPWIOH-UHFFFAOYSA-N	1	1	376.501	1.400	20	30		GDEDMO
CC[C@@H]([NH2+]CC(=O)Nc1sccc1C#N)c1cccc(S(N)(=O)=O)c1	ZINC000183028001	530808248	/nfs/dbraw/zinc/80/82/48/530808248.db2.gz	LUHLZDLTMVZSCF-CQSZACIVSA-N	1	1	378.479	1.947	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2ccc(Br)cc2-n2cncn2)CC1	ZINC000124095186	530991852	/nfs/dbraw/zinc/99/18/52/530991852.db2.gz	NJWGMDAHEYPIRE-UHFFFAOYSA-N	1	1	388.269	1.811	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)s1	ZINC000435420345	531262028	/nfs/dbraw/zinc/26/20/28/531262028.db2.gz	CUJCGDXUXMKZQP-OAHLLOKOSA-N	1	1	377.491	1.317	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NC[C@@H](O)C[N@H+]2CCc3ccccc3C2)s1	ZINC000435420345	531262034	/nfs/dbraw/zinc/26/20/34/531262034.db2.gz	CUJCGDXUXMKZQP-OAHLLOKOSA-N	1	1	377.491	1.317	20	30		GDEDMO
N#Cc1ncn(CC[NH2+]Cc2c(Br)cncc2Br)n1	ZINC000290994574	531270373	/nfs/dbraw/zinc/27/03/73/531270373.db2.gz	AFUHDKINCQEWJB-UHFFFAOYSA-N	1	1	386.051	1.860	20	30		GDEDMO
C[C@@H](CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[N@@H+](C)C1CC1	ZINC000293380133	531418584	/nfs/dbraw/zinc/41/85/84/531418584.db2.gz	LDPSWVFVKWZSDJ-JTQLQIEISA-N	1	1	379.258	1.858	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N2CC[N@@H+]3CCCC[C@H]3C2)ccc1Br	ZINC000294065902	531460278	/nfs/dbraw/zinc/46/02/78/531460278.db2.gz	KPIMDXCJOJLAHU-AWEZNQCLSA-N	1	1	391.269	1.956	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N2CC[N@H+]3CCCC[C@H]3C2)ccc1Br	ZINC000294065902	531460283	/nfs/dbraw/zinc/46/02/83/531460283.db2.gz	KPIMDXCJOJLAHU-AWEZNQCLSA-N	1	1	391.269	1.956	20	30		GDEDMO
CN(C)c1nc(N2CCN(c3ncc(Br)cc3C#N)CC2)cc[nH+]1	ZINC000450351160	531493481	/nfs/dbraw/zinc/49/34/81/531493481.db2.gz	YUMZHDPEWLEIGI-UHFFFAOYSA-N	1	1	388.273	1.898	20	30		GDEDMO
NS(=O)(=O)C[C@H]1CCC[N@H+](CC#Cc2ccc(OC(F)(F)F)cc2)C1	ZINC000269628681	531700583	/nfs/dbraw/zinc/70/05/83/531700583.db2.gz	PNDGFTZPVWUFDG-AWEZNQCLSA-N	1	1	376.400	1.937	20	30		GDEDMO
NS(=O)(=O)C[C@H]1CCC[N@@H+](CC#Cc2ccc(OC(F)(F)F)cc2)C1	ZINC000269628681	531700589	/nfs/dbraw/zinc/70/05/89/531700589.db2.gz	PNDGFTZPVWUFDG-AWEZNQCLSA-N	1	1	376.400	1.937	20	30		GDEDMO
C[NH+]1CCN(CC2(C)CCN(S(=O)(=O)c3ccc(C#N)s3)CC2)CC1	ZINC000366657017	531766764	/nfs/dbraw/zinc/76/67/64/531766764.db2.gz	KQUDCCNBYPTPBQ-UHFFFAOYSA-N	1	1	382.555	1.658	20	30		GDEDMO
C[C@@H](CNC(=O)Cc1ccc(Br)cc1C#N)CN1CC[NH+](C)CC1	ZINC000593467290	531836374	/nfs/dbraw/zinc/83/63/74/531836374.db2.gz	NXDBUCIOYVKXSK-AWEZNQCLSA-N	1	1	393.329	1.863	20	30		GDEDMO
C[N@@H+]1CC=C(CNC(=O)C(=O)Nc2cccc(C#N)c2Br)CC1	ZINC000419669498	531951453	/nfs/dbraw/zinc/95/14/53/531951453.db2.gz	BMYZDAJIGIANNW-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
N#Cc1c(Cl)cccc1S(=O)(=O)N1CCC(C[NH+]2CCOCC2)CC1	ZINC000369325093	531957984	/nfs/dbraw/zinc/95/79/84/531957984.db2.gz	MKDIUUVKYFJUQG-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)[C@@H](C)C1	ZINC000419704893	531959466	/nfs/dbraw/zinc/95/94/66/531959466.db2.gz	HQOSMXLSJJYDKL-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)[C@@H](C)C1	ZINC000419704893	531959469	/nfs/dbraw/zinc/95/94/69/531959469.db2.gz	HQOSMXLSJJYDKL-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CCC[N@H+]1C	ZINC000419679889	531953179	/nfs/dbraw/zinc/95/31/79/531953179.db2.gz	QEYNFXUEJDCYSD-PWSUYJOCSA-N	1	1	379.258	1.858	20	30		GDEDMO
CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@@H]2CCC[N@H+](Cc3cccs3)C2)C1	ZINC000328649620	532089002	/nfs/dbraw/zinc/08/90/02/532089002.db2.gz	ATSMQBVBDDJVRN-GOEBONIOSA-N	1	1	385.555	1.993	20	30		GDEDMO
CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@@H]2CCC[N@@H+](Cc3cccs3)C2)C1	ZINC000328649620	532089009	/nfs/dbraw/zinc/08/90/09/532089009.db2.gz	ATSMQBVBDDJVRN-GOEBONIOSA-N	1	1	385.555	1.993	20	30		GDEDMO
Cn1cc[nH+]c1N1CCC(NS(=O)(=O)c2cc(C#N)ccc2Cl)CC1	ZINC000374723726	532134556	/nfs/dbraw/zinc/13/45/56/532134556.db2.gz	QFSHFWXYTITFLV-UHFFFAOYSA-N	1	1	379.873	1.892	20	30		GDEDMO
COCC[N@H+](C)CCNS(=O)(=O)c1cccc(Br)c1C#N	ZINC000287390793	532212850	/nfs/dbraw/zinc/21/28/50/532212850.db2.gz	NXZRJLYXTQRHHX-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
COCC[N@@H+](C)CCNS(=O)(=O)c1cccc(Br)c1C#N	ZINC000287390793	532212854	/nfs/dbraw/zinc/21/28/54/532212854.db2.gz	NXZRJLYXTQRHHX-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
C[C@@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000288627993	532300008	/nfs/dbraw/zinc/30/00/08/532300008.db2.gz	DULXUSRVVMHPIZ-BMIGLBTASA-N	1	1	391.269	1.858	20	30		GDEDMO
CCN(C[C@@H](C)C#N)C(=O)C[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000736512913	598765076	/nfs/dbraw/zinc/76/50/76/598765076.db2.gz	MJIRIFAXKQZZTQ-HNNXBMFYSA-N	1	1	397.483	1.718	20	30		GDEDMO
CC1CC(C#N)(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)C1	ZINC000820641533	606864054	/nfs/dbraw/zinc/86/40/54/606864054.db2.gz	DCCJMFSVLBXIQR-UHFFFAOYSA-N	1	1	379.468	1.841	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1	ZINC000823849792	609255719	/nfs/dbraw/zinc/25/57/19/609255719.db2.gz	AESPLHFDIXOYTM-MSOLQXFVSA-N	1	1	380.452	1.476	20	30		GDEDMO
C=CCNC(=O)NC(=O)C[NH2+][C@H](C)c1cc2c(cc1Br)OCCO2	ZINC000539279366	650332116	/nfs/dbraw/zinc/33/21/16/650332116.db2.gz	NLCXORBDHWBRHC-SNVBAGLBSA-N	1	1	398.257	1.883	20	30		GDEDMO
CN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1CC[N@H+](C2CC2)C1	ZINC000550715368	650596866	/nfs/dbraw/zinc/59/68/66/650596866.db2.gz	GMTYSYQXOLIRAU-AWEZNQCLSA-N	1	1	391.269	1.954	20	30		GDEDMO
COc1cc(C=NN2CC[NH+](C)CC2)cc(I)c1O	ZINC000916247969	660189606	/nfs/dbraw/zinc/18/96/06/660189606.db2.gz	ASSLYNLSGWDXIH-UHFFFAOYSA-N	1	1	375.210	1.587	20	30		GDEDMO
C[NH+]=C(NC[C@H]1CN2CCN1CC2)N(C)Cc1ccc(Br)cc1	ZINC000262783975	645139047	/nfs/dbraw/zinc/13/90/47/645139047.db2.gz	LTDGCBABZNGXCH-INIZCTEOSA-N	1	1	380.334	1.456	20	30		GDEDMO
CC[C@@H]1CN(C(=O)NC2CCC(S(C)(=O)=O)CC2)CC[N@H+]1CCOC	ZINC000330966497	645444470	/nfs/dbraw/zinc/44/44/70/645444470.db2.gz	DCSWFPRFDVOYKE-HWOWSKLDSA-N	1	1	375.535	1.299	20	30		GDEDMO
N#Cc1ccc(Br)c(CNCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)c1	ZINC000921690682	660323273	/nfs/dbraw/zinc/32/32/73/660323273.db2.gz	PNIJKLQRJLUSBE-CQSZACIVSA-N	1	1	379.302	1.998	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NC[C@]2(O)CC[N@@H+](Cc3ccccc3)C2)s1	ZINC000579911852	651884805	/nfs/dbraw/zinc/88/48/05/651884805.db2.gz	BAHDCFPDDOEKQW-QGZVFWFLSA-N	1	1	377.491	1.535	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@H]1CCCC[N@@H+]1CCO	ZINC000593732276	652245152	/nfs/dbraw/zinc/24/51/52/652245152.db2.gz	LWCKNVKCWGMFIG-MRXNPFEDSA-N	1	1	380.286	1.826	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)N1CC[C@H]([N@H+]2CC[C@H](O)C2)C1	ZINC000599941698	652519403	/nfs/dbraw/zinc/51/94/03/652519403.db2.gz	XHTYFRYTWWKZIN-STQMWFEESA-N	1	1	394.269	1.367	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	ZINC000656059755	654000835	/nfs/dbraw/zinc/00/08/35/654000835.db2.gz	FGSISUVQFBXBIR-QWHCGFSZSA-N	1	1	383.901	1.194	20	30		GDEDMO
FC(F)(F)c1cnc(C=NNC(=S)NCCC[NH+]2CCOCC2)s1	ZINC000788414544	654992596	/nfs/dbraw/zinc/99/25/96/654992596.db2.gz	LBIFIADICOVLDA-UHFFFAOYSA-N	1	1	381.449	1.682	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@H+]([C@@H](C)c2ccccc2)C1	ZINC000793931418	655127600	/nfs/dbraw/zinc/12/76/00/655127600.db2.gz	OVRWYNMLAKLQBK-DZGCQCFKSA-N	1	1	380.286	1.963	20	30		GDEDMO
FC(F)(F)c1cccnc1C=NNC(=S)NCCC[NH+]1CCOCC1	ZINC000765557606	655243384	/nfs/dbraw/zinc/24/33/84/655243384.db2.gz	UTQTYPFDRQHWSF-UHFFFAOYSA-N	1	1	375.420	1.621	20	30		GDEDMO
C#C[C@H]([NH2+][C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1)[C@@H]1CCCO1	ZINC000797584238	655246466	/nfs/dbraw/zinc/24/64/66/655246466.db2.gz	MHAYPFVQMWYUPP-SWHYSGLUSA-N	1	1	387.299	1.928	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc2c(cc1Br)CCC2	ZINC000815860337	655306671	/nfs/dbraw/zinc/30/66/71/655306671.db2.gz	HIIXSBXYSSFGKF-UHFFFAOYSA-N	1	1	392.297	1.948	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000845344389	655427042	/nfs/dbraw/zinc/42/70/42/655427042.db2.gz	VXJIKNQAFBISIA-JKSUJKDBSA-N	1	1	378.270	1.843	20	30		GDEDMO
O=C1Nc2ccc(F)c(Br)c2C1=NNCCC[NH+]1CCOCC1	ZINC000863110798	655861717	/nfs/dbraw/zinc/86/17/17/655861717.db2.gz	FCNLYUNJYBLNKG-UHFFFAOYSA-N	1	1	385.237	1.556	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](C[C@@H](C)O)CC1	ZINC000865190354	655914249	/nfs/dbraw/zinc/91/42/49/655914249.db2.gz	ROILNWHPWAOVBY-KGLIPLIRSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CC[N@H+](CCOC)C1	ZINC000865583328	655922279	/nfs/dbraw/zinc/92/22/79/655922279.db2.gz	ATXSWWQMEITVSJ-KGLIPLIRSA-N	1	1	375.897	1.859	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@H+]3CCC[C@@H]3C2)s1	ZINC000874071641	656440408	/nfs/dbraw/zinc/44/04/08/656440408.db2.gz	KYPFKKOKGADBRT-UONOGXRCSA-N	1	1	383.539	1.498	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CCCC[N@@H+]2CC)s1	ZINC000874455590	656470821	/nfs/dbraw/zinc/47/08/21/656470821.db2.gz	LWFNRERFNLJTPC-AWEZNQCLSA-N	1	1	385.555	1.746	20	30		GDEDMO
C[C@@H]1CN(c2nc(Cl)c(C#N)s2)C[C@H]1NC(=O)[C@H]1C[N@H+](C)C[C@@H](C)O1	ZINC001042629525	657758305	/nfs/dbraw/zinc/75/83/05/657758305.db2.gz	LPIQKAHWFAMJFM-DDHJBXDOSA-N	1	1	383.905	1.328	20	30		GDEDMO
C[C@@H]1CN(c2nc(Cl)c(C#N)s2)C[C@H]1NC(=O)[C@H]1C[N@@H+](C)C[C@@H](C)O1	ZINC001042629525	657758309	/nfs/dbraw/zinc/75/83/09/657758309.db2.gz	LPIQKAHWFAMJFM-DDHJBXDOSA-N	1	1	383.905	1.328	20	30		GDEDMO
C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)Nc2nc(Cl)c(C#N)s2)CC1	ZINC000888416251	657901524	/nfs/dbraw/zinc/90/15/24/657901524.db2.gz	ZBMMYTLXFZNJIG-SNVBAGLBSA-N	1	1	382.877	1.438	20	30		GDEDMO
C#CCNC(=O)C[N@H+]1CCCN(c2nc3cc(Br)ccc3o2)CC1	ZINC000892515661	658331166	/nfs/dbraw/zinc/33/11/66/658331166.db2.gz	WKGXBIVKDSLGQH-UHFFFAOYSA-N	1	1	391.269	1.852	20	30		GDEDMO
C#CCNC(=O)C[N@@H+]1CCCN(c2nc3cc(Br)ccc3o2)CC1	ZINC000892515661	658331169	/nfs/dbraw/zinc/33/11/69/658331169.db2.gz	WKGXBIVKDSLGQH-UHFFFAOYSA-N	1	1	391.269	1.852	20	30		GDEDMO
N#Cc1c2c(cnc1N1CCc3ncc(CN4CCCC4)n3CC1)C[NH2+]CCC2	ZINC001164733297	720550064	/nfs/dbraw/zinc/55/00/64/720550064.db2.gz	KQSRKTURQHQQKJ-UHFFFAOYSA-N	1	1	391.523	1.844	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164866994	721077411	/nfs/dbraw/zinc/07/74/11/721077411.db2.gz	WINZXWNPICKAML-MSOLQXFVSA-N	1	1	380.408	1.736	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+]1CC[C@@H](NC(=O)c2cc(C#N)c[nH]2)C1	ZINC001571310042	946459837	/nfs/dbraw/zinc/45/98/37/946459837.db2.gz	SUTGAHLCWVWAEB-OAHLLOKOSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@H+]1CC[C@@H](NC(=O)c2cc(C#N)c[nH]2)C1	ZINC001571310042	946459842	/nfs/dbraw/zinc/45/98/42/946459842.db2.gz	SUTGAHLCWVWAEB-OAHLLOKOSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#Cc1cncc(C(=O)N2C[C@H]3CC[N@@H+](Cc4ccc(-c5nn[nH]n5)cc4)C[C@H]32)c1	ZINC001573292528	946935667	/nfs/dbraw/zinc/93/56/67/946935667.db2.gz	XFMKGANYIPDPLH-UYAOXDASSA-N	1	1	399.458	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1cc(-c3nn[nH]n3)ccc1F)C2	ZINC001573560631	946953004	/nfs/dbraw/zinc/95/30/04/946953004.db2.gz	DXAXPILVNPLQFQ-ZDUSSCGKSA-N	1	1	383.431	1.590	20	30		GDEDMO
C=C(C)C[N@@H+]1Cc2ccccc2C[C@@H]1CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573293984	946974913	/nfs/dbraw/zinc/97/49/13/946974913.db2.gz	PYXRUEJBZLEZTN-MRXNPFEDSA-N	1	1	377.452	1.928	20	30		GDEDMO
C=C(C)C[N@H+]1Cc2ccccc2C[C@@H]1CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573293984	946974923	/nfs/dbraw/zinc/97/49/23/946974923.db2.gz	PYXRUEJBZLEZTN-MRXNPFEDSA-N	1	1	377.452	1.928	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC(C[N@@H+](C)Cc2cc(F)ccc2-c2nn[nH]n2)CC1	ZINC001573563721	946986452	/nfs/dbraw/zinc/98/64/52/946986452.db2.gz	CKXDQRXWDFXUAO-CYBMUJFWSA-N	1	1	385.447	1.836	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@H]2[C@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001573295475	947019357	/nfs/dbraw/zinc/01/93/57/947019357.db2.gz	QFLLKDQIPANJOM-AEIGPULVSA-N	1	1	387.875	1.730	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@H]21	ZINC001573570855	947093673	/nfs/dbraw/zinc/09/36/73/947093673.db2.gz	VTQSNSPDOWZSAN-YLQAJVPDSA-N	1	1	383.431	1.588	20	30		GDEDMO
C[C@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573571772	947102652	/nfs/dbraw/zinc/10/26/52/947102652.db2.gz	AQRGZUDEDILCGL-GVZPALNKSA-N	1	1	383.431	1.777	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CCC[C@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573309338	947196312	/nfs/dbraw/zinc/19/63/12/947196312.db2.gz	HDWAXDKOGVRCDQ-PXNSSMCTSA-N	1	1	384.484	1.617	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)s1	ZINC001573309501	947199703	/nfs/dbraw/zinc/19/97/03/947199703.db2.gz	JOFYJTJDAHGHCU-SJKOYZFVSA-N	1	1	376.486	1.336	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@@H+](Cc1cccc(-c3nn[nH]n3)c1)CC2	ZINC001573586055	947274402	/nfs/dbraw/zinc/27/44/02/947274402.db2.gz	YLXQGOSMVUCPDN-WIBUTAKZSA-N	1	1	379.468	1.887	20	30		GDEDMO
C=CCC(C)(C)C(=O)N[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C[C@H]1OC	ZINC001573318983	947318906	/nfs/dbraw/zinc/31/89/06/947318906.db2.gz	IJNKHJNQENMYSQ-IAGOWNOFSA-N	1	1	384.484	1.784	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1CC[C@@H](C)[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573337610	947518319	/nfs/dbraw/zinc/51/83/19/947518319.db2.gz	ZDDXMVPUXGBNMF-ZIAGYGMSSA-N	1	1	390.513	1.990	20	30		GDEDMO
C=CCCOCC(=O)N[C@H]1CC[C@H](C)[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573337607	947519450	/nfs/dbraw/zinc/51/94/50/947519450.db2.gz	ZDDXMVPUXGBNMF-KBPBESRZSA-N	1	1	390.513	1.990	20	30		GDEDMO
C=CCOCC(=O)NC[C@H]1CCCC[N@H+]1Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573343403	947557779	/nfs/dbraw/zinc/55/77/79/947557779.db2.gz	OUOQIXYYRFZJMY-MRXNPFEDSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=CCOCC(=O)NC[C@H]1CCCC[N@@H+]1Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573343403	947557791	/nfs/dbraw/zinc/55/77/91/947557791.db2.gz	OUOQIXYYRFZJMY-MRXNPFEDSA-N	1	1	388.447	1.679	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001575889807	949936039	/nfs/dbraw/zinc/93/60/39/949936039.db2.gz	UCDOQSCBOKTANY-GUYCJALGSA-N	1	1	390.451	1.849	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@H]2CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c[nH]1	ZINC001571155249	952694685	/nfs/dbraw/zinc/69/46/85/952694685.db2.gz	LTMSHFBZCRZDBB-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@H]2CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c[nH]1	ZINC001571155249	952694688	/nfs/dbraw/zinc/69/46/88/952694688.db2.gz	LTMSHFBZCRZDBB-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC[N@@H+]1Cc1ccc(C#N)s1	ZINC001571210028	953070490	/nfs/dbraw/zinc/07/04/90/953070490.db2.gz	LZBZOMGXOGUBJH-YGRLFVJLSA-N	1	1	382.453	1.521	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC[N@H+]1Cc1ccc(C#N)s1	ZINC001571210028	953070493	/nfs/dbraw/zinc/07/04/93/953070493.db2.gz	LZBZOMGXOGUBJH-YGRLFVJLSA-N	1	1	382.453	1.521	20	30		GDEDMO
C[NH+]=C(NCC1([NH+]2CCCCC2)CCN(C)CC1)N1CCC(C(=O)[O-])CC1	ZINC001598632698	994196284	/nfs/dbraw/zinc/19/62/84/994196284.db2.gz	IRSOXWCNWHLQMF-UHFFFAOYSA-N	1	1	379.549	1.309	20	30		GDEDMO
C=CCNC(=O)C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000054210960	530700070	/nfs/dbraw/zinc/70/00/70/530700070.db2.gz	RLAOSWFKPHVYFS-LBPRGKRZSA-N	1	1	381.274	1.797	20	30		GDEDMO
N#CCNC(=O)C[N@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000102823073	530830780	/nfs/dbraw/zinc/83/07/80/530830780.db2.gz	XYWHZWRSTMYZDQ-LLVKDONJSA-N	1	1	380.246	1.134	20	30		GDEDMO
N#CCNC(=O)C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000102823073	530830781	/nfs/dbraw/zinc/83/07/81/530830781.db2.gz	XYWHZWRSTMYZDQ-LLVKDONJSA-N	1	1	380.246	1.134	20	30		GDEDMO
COCC[N@H+](C)CCNS(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155518238	531200915	/nfs/dbraw/zinc/20/09/15/531200915.db2.gz	LWFKJBUELSMMBK-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
COCC[N@@H+](C)CCNS(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155518238	531200917	/nfs/dbraw/zinc/20/09/17/531200917.db2.gz	LWFKJBUELSMMBK-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
C[N@H+](CCC#N)C[C@H](O)Cn1nnc(Cc2ccccc2Br)n1	ZINC000414121285	531431329	/nfs/dbraw/zinc/43/13/29/531431329.db2.gz	GIGCWFNSYGTKLD-ZDUSSCGKSA-N	1	1	379.262	1.233	20	30		GDEDMO
C[N@@H+](CCC#N)C[C@H](O)Cn1nnc(Cc2ccccc2Br)n1	ZINC000414121285	531431334	/nfs/dbraw/zinc/43/13/34/531431334.db2.gz	GIGCWFNSYGTKLD-ZDUSSCGKSA-N	1	1	379.262	1.233	20	30		GDEDMO
CCOCC[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000449857240	531479360	/nfs/dbraw/zinc/47/93/60/531479360.db2.gz	QZGCTPXLTRUANV-UHFFFAOYSA-N	1	1	396.285	1.880	20	30		GDEDMO
CN(C)c1[nH+]cc(CNC(=O)COc2cccc(Br)c2C#N)n1C	ZINC000449857858	531479461	/nfs/dbraw/zinc/47/94/61/531479461.db2.gz	SKSIQQQWOKKRAY-UHFFFAOYSA-N	1	1	392.257	1.815	20	30		GDEDMO
N#CCc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)c(Cl)c1	ZINC000451282499	531582554	/nfs/dbraw/zinc/58/25/54/531582554.db2.gz	CACIGEBPSQEGBR-HNNXBMFYSA-N	1	1	383.901	1.749	20	30		GDEDMO
N#CCCN1CC[NH+](C[C@@H](O)COc2cc(F)cc(Br)c2)CC1	ZINC000615227012	531616989	/nfs/dbraw/zinc/61/69/89/531616989.db2.gz	MTIUGVFIPOMRPO-OAHLLOKOSA-N	1	1	386.265	1.859	20	30		GDEDMO
Cc1ncsc1C[N@H+](C)C[C@H]1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1	ZINC000282387847	531747241	/nfs/dbraw/zinc/74/72/41/531747241.db2.gz	RGSWAOCJXLSGAL-DZGCQCFKSA-N	1	1	385.559	1.542	20	30		GDEDMO
C#CCC[NH+]1CCN(CC(=O)Nc2cccc(I)c2)CC1	ZINC000271956836	532067652	/nfs/dbraw/zinc/06/76/52/532067652.db2.gz	CDVHWSGLBWLUAQ-UHFFFAOYSA-N	1	1	397.260	1.871	20	30		GDEDMO
C[C@H](C(=O)NC1CCN(S(=O)(=O)C(C)(C)C)CC1)[NH+]1CCSCC1	ZINC000330227650	532118582	/nfs/dbraw/zinc/11/85/82/532118582.db2.gz	PIVJLQBTQAFVCZ-CYBMUJFWSA-N	1	1	377.576	1.973	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N2CC[N@H+]3CCC[C@@H]3C2)c1Br	ZINC000332556848	532195093	/nfs/dbraw/zinc/19/50/93/532195093.db2.gz	NOBCSPGHJXNSGV-GFCCVEGCSA-N	1	1	377.242	1.566	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](CO)c1ccc(Br)c(F)c1	ZINC000429018212	532221891	/nfs/dbraw/zinc/22/18/91/532221891.db2.gz	HQFUBEKIMBRTKR-ZANVPECISA-N	1	1	388.237	1.612	20	30		GDEDMO
C=CC[N@@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000819745795	599566594	/nfs/dbraw/zinc/56/65/94/599566594.db2.gz	RULFBYDXUMWXIP-MRXNPFEDSA-N	1	1	384.400	1.021	20	30		GDEDMO
N#C[C@@H](c1ccccc1)N1CC[NH+](C[C@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822801512	606847457	/nfs/dbraw/zinc/84/74/57/606847457.db2.gz	KIOXOKYEQMKRLJ-PMACEKPBSA-N	1	1	389.463	1.783	20	30		GDEDMO
N#Cc1ccccc1N1CCC[N@H+](C[C@@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822842718	606854817	/nfs/dbraw/zinc/85/48/17/606854817.db2.gz	VKQRWMPMFKCSIN-HXUWFJFHSA-N	1	1	389.463	1.984	20	30		GDEDMO
COCC[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)C[C@@H](O)c1ccc(C#N)cc1	ZINC000821690485	606890059	/nfs/dbraw/zinc/89/00/59/606890059.db2.gz	NIYFYXRAONSFIV-LJQANCHMSA-N	1	1	378.436	1.920	20	30		GDEDMO
C=CC[N@H+](CCn1cc([N+](=O)[O-])ccc1=O)Cc1cccc(-c2nn[nH]n2)c1	ZINC000823909630	607792060	/nfs/dbraw/zinc/79/20/60/607792060.db2.gz	LHYYQGCWUIAJQU-UHFFFAOYSA-N	1	1	381.396	1.625	20	30		GDEDMO
N#Cc1ccc([C@@H](O)C[N@@H+]2CCO[C@@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826384597	608069955	/nfs/dbraw/zinc/06/99/55/608069955.db2.gz	BPWGDXRBALKGKM-RBUKOAKNSA-N	1	1	376.420	1.845	20	30		GDEDMO
N#Cc1ccc([C@@H](O)C[N@H+]2CCO[C@@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826384597	608069956	/nfs/dbraw/zinc/06/99/56/608069956.db2.gz	BPWGDXRBALKGKM-RBUKOAKNSA-N	1	1	376.420	1.845	20	30		GDEDMO
N#CCC1CC[NH+](CN2CC(=O)N(Cc3ccccc3-c3nn[nH]n3)C2=O)CC1	ZINC000826380492	609374170	/nfs/dbraw/zinc/37/41/70/609374170.db2.gz	CEUBMTBCVBBOCX-UHFFFAOYSA-N	1	1	394.439	1.214	20	30		GDEDMO
CN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1CC[N@H+](C2CC2)C1	ZINC000550715369	650596737	/nfs/dbraw/zinc/59/67/37/650596737.db2.gz	GMTYSYQXOLIRAU-CQSZACIVSA-N	1	1	391.269	1.954	20	30		GDEDMO
CCS(=O)(=O)c1ccc(C[NH2+]CCS(=O)(=O)c2ccc(C#N)cc2)s1	ZINC000564864984	650770477	/nfs/dbraw/zinc/77/04/77/650770477.db2.gz	VFRJTEDIIOGYBZ-UHFFFAOYSA-N	1	1	398.531	1.977	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+](C)C[C@H](O)c1cccc(Br)c1	ZINC000298551298	645223716	/nfs/dbraw/zinc/22/37/16/645223716.db2.gz	YTHNTKBOYJASPJ-FZMZJTMJSA-N	1	1	384.274	1.815	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)C[C@H](O)c1cccc(Br)c1	ZINC000298551298	645223722	/nfs/dbraw/zinc/22/37/22/645223722.db2.gz	YTHNTKBOYJASPJ-FZMZJTMJSA-N	1	1	384.274	1.815	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCCN(c3ncc(S(N)(=O)=O)s3)CC2)cc1	ZINC000301123676	645234029	/nfs/dbraw/zinc/23/40/29/645234029.db2.gz	RWNCSUNFQWUELH-UHFFFAOYSA-N	1	1	377.495	1.374	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCCN(c3ncc(S(N)(=O)=O)s3)CC2)cc1	ZINC000301123676	645234034	/nfs/dbraw/zinc/23/40/34/645234034.db2.gz	RWNCSUNFQWUELH-UHFFFAOYSA-N	1	1	377.495	1.374	20	30		GDEDMO
CC(C)[C@@H]1[N@@H+](C)C[C@@]12C[C@@H](O)[C@H](NS(=O)(=O)Cc1csc(C#N)c1)C2	ZINC000920274348	660268554	/nfs/dbraw/zinc/26/85/54/660268554.db2.gz	NECNIWXMCGWWLI-WCXIOVBPSA-N	1	1	383.539	1.519	20	30		GDEDMO
N#Cc1ccc(OCC(=O)N[C@H]2CCC[N@H+](CCCO)C2)cc1Br	ZINC000452386669	647322324	/nfs/dbraw/zinc/32/23/24/647322324.db2.gz	NMBHBOQMJQLXAF-AWEZNQCLSA-N	1	1	396.285	1.663	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2cc(Br)ccc2C#N)C1	ZINC000574622192	651553486	/nfs/dbraw/zinc/55/34/86/651553486.db2.gz	FZTCSTBEXRWJRB-CYBMUJFWSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2cc(Br)ccc2C#N)C1	ZINC000574622192	651553495	/nfs/dbraw/zinc/55/34/95/651553495.db2.gz	FZTCSTBEXRWJRB-CYBMUJFWSA-N	1	1	388.287	1.320	20	30		GDEDMO
CC[N@@H+](C)C[C@@H](O)CN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	ZINC000593969175	652265201	/nfs/dbraw/zinc/26/52/01/652265201.db2.gz	WQTONTHCRVAENS-MSOLQXFVSA-N	1	1	395.345	1.944	20	30		GDEDMO
CCC[N@H+]1CC[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)C1	ZINC000595194713	652396940	/nfs/dbraw/zinc/39/69/40/652396940.db2.gz	UBWDTXJDCSBLKI-GFCCVEGCSA-N	1	1	379.258	1.860	20	30		GDEDMO
C[NH+]1CCC(C#N)(NC(=O)c2cc(Br)cc3c2OCCO3)CC1	ZINC000597167823	652448638	/nfs/dbraw/zinc/44/86/38/652448638.db2.gz	ZXODYKBYGHLBLG-UHFFFAOYSA-N	1	1	380.242	1.938	20	30		GDEDMO
C[N@@H+](CCn1cc(Br)cn1)C[C@@H](O)COc1ccccc1C#N	ZINC000599423014	652496261	/nfs/dbraw/zinc/49/62/61/652496261.db2.gz	ZIDHWVITYLUEJU-OAHLLOKOSA-N	1	1	379.258	1.889	20	30		GDEDMO
N#Cc1cc(N2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)ncc1Br	ZINC000603319371	652698560	/nfs/dbraw/zinc/69/85/60/652698560.db2.gz	PXMFOIIJFQPOLZ-AWEZNQCLSA-N	1	1	378.274	1.634	20	30		GDEDMO
CCOC(=O)COc1c(Br)cc(C)cc1C=NNC1=[NH+]C[C@@H](C)N1	ZINC000781594886	654811188	/nfs/dbraw/zinc/81/11/88/654811188.db2.gz	JXEZZIXQTFKAPA-LLVKDONJSA-N	1	1	397.273	1.971	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H](C)[N@@H+]1CCc2ccccc2C1	ZINC000803879482	654986239	/nfs/dbraw/zinc/98/62/39/654986239.db2.gz	BHPKWCNPUGFUSO-CYBMUJFWSA-N	1	1	380.286	1.574	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H](C)[N@H+]1CCc2ccccc2C1	ZINC000803879482	654986243	/nfs/dbraw/zinc/98/62/43/654986243.db2.gz	BHPKWCNPUGFUSO-CYBMUJFWSA-N	1	1	380.286	1.574	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1C[C@@H](C)[N@H+](Cc2ccccc2)C1	ZINC000807749146	655089068	/nfs/dbraw/zinc/08/90/68/655089068.db2.gz	QYGXZHDHFUOPPH-HIFRSBDPSA-N	1	1	380.286	1.790	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N(CCO)Cc1ccc(Br)s1	ZINC000838623883	655220983	/nfs/dbraw/zinc/22/09/83/655220983.db2.gz	UNRDZEJGJMCKTK-UHFFFAOYSA-N	1	1	388.331	1.970	20	30		GDEDMO
Cc1cn2c(C=NNC(=S)NCCC[NH+]3CCOCC3)c(C)nc2s1	ZINC000767106618	655284523	/nfs/dbraw/zinc/28/45/23/655284523.db2.gz	LPHVSSZPAJUBFH-UHFFFAOYSA-N	1	1	380.543	1.533	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000815083281	655286289	/nfs/dbraw/zinc/28/62/89/655286289.db2.gz	VJWQZLJXEIAMLM-UHFFFAOYSA-N	1	1	390.259	1.591	20	30		GDEDMO
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000799285989	655287656	/nfs/dbraw/zinc/28/76/56/655287656.db2.gz	FAVWCSXNUMQPPJ-AWEZNQCLSA-N	1	1	396.285	1.340	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(OC)ccc1Br	ZINC000815859803	655306600	/nfs/dbraw/zinc/30/66/00/655306600.db2.gz	NGEBJDZQLCPKRB-UHFFFAOYSA-N	1	1	382.258	1.468	20	30		GDEDMO
CCCC[C@@H](ON=C(C)C)C(=O)N(CC[NH+](C)C)[C@H]1CCS(=O)(=O)C1	ZINC000768238291	655317398	/nfs/dbraw/zinc/31/73/98/655317398.db2.gz	QSUBCEDCWLQLOX-JKSUJKDBSA-N	1	1	375.535	1.535	20	30		GDEDMO
C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H]([NH3+])CC(=O)OC)nc1C	ZINC000817911234	655362526	/nfs/dbraw/zinc/36/25/26/655362526.db2.gz	HFBHYQPZNVEYCK-QMMMGPOBSA-N	1	1	382.471	1.014	20	30		GDEDMO
CN(C)S(=O)(=O)c1ccc(CO[NH+]=C(N)c2ccc3c(c2)CCO3)s1	ZINC000818080111	655365828	/nfs/dbraw/zinc/36/58/28/655365828.db2.gz	ORDRGZIUQZBKEI-UHFFFAOYSA-N	1	1	381.479	1.770	20	30		GDEDMO
C=C(Br)CNC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000818979659	655382727	/nfs/dbraw/zinc/38/27/27/655382727.db2.gz	TYFORJHZKRSBSE-INIZCTEOSA-N	1	1	384.318	1.676	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[N@H+](C)C[C@@H]2CC)s1	ZINC000822617760	655448310	/nfs/dbraw/zinc/44/83/10/655448310.db2.gz	ZCOPZTMQCKBHEO-AWEZNQCLSA-N	1	1	385.555	1.698	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000825549175	655490879	/nfs/dbraw/zinc/49/08/79/655490879.db2.gz	LVCIGTNNGOYIOE-UHFFFAOYSA-N	1	1	376.254	1.867	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(F)c(Br)c1F	ZINC000850459763	655555710	/nfs/dbraw/zinc/55/57/10/655555710.db2.gz	FXZSLKAKZCQWOS-UHFFFAOYSA-N	1	1	388.212	1.737	20	30		GDEDMO
C[NH+](C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)N=S1(=O)CCCC1	ZINC000866645887	655952387	/nfs/dbraw/zinc/95/23/87/655952387.db2.gz	RRPJKJJCKNYVIN-UHFFFAOYSA-N	1	1	384.527	1.428	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@@H](NC(C)=O)c1cccc(Br)c1	ZINC000868581489	656161848	/nfs/dbraw/zinc/16/18/48/656161848.db2.gz	GXZCGLXQXXWFRS-INIZCTEOSA-N	1	1	380.286	1.698	20	30		GDEDMO
C[N@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)CC[C@@H]21	ZINC000874175401	656448841	/nfs/dbraw/zinc/44/88/41/656448841.db2.gz	ODQWRGGVCDAVPC-WFASDCNBSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[N@H+]1CCC[C@H]2[C@@H]1CCN2C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000874369873	656465946	/nfs/dbraw/zinc/46/59/46/656465946.db2.gz	WBUXLEGWKAZMOU-GJZGRUSLSA-N	1	1	391.269	1.954	20	30		GDEDMO
FC1(F)[C@@H]2CN(CCN3CC[NH2+]CC3)C[C@H]2C(F)(F)C(F)(F)C1(F)F	ZINC000923530361	656563749	/nfs/dbraw/zinc/56/37/49/656563749.db2.gz	DJEJLHAWOHJIEW-NXEZZACHSA-N	1	1	381.311	1.994	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2cc(Cn3cc(Br)cn3)on2)C1	ZINC000923564924	656571396	/nfs/dbraw/zinc/57/13/96/656571396.db2.gz	CXSMDBBQGLPPLG-ZDUSSCGKSA-N	1	1	392.257	1.509	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2cc(Cn3cc(Br)cn3)on2)C1	ZINC000923564924	656571399	/nfs/dbraw/zinc/57/13/99/656571399.db2.gz	CXSMDBBQGLPPLG-ZDUSSCGKSA-N	1	1	392.257	1.509	20	30		GDEDMO
C[N@@H+](CCO)CCNC(=O)Nc1ccc(C#N)cc1I	ZINC000932547066	657196127	/nfs/dbraw/zinc/19/61/27/657196127.db2.gz	BPZFHXMMFYHSEH-UHFFFAOYSA-N	1	1	388.209	1.208	20	30		GDEDMO
C[C@@H](CNC(=O)Nc1ccc(Br)c(C#N)n1)C[NH+]1CCOCC1	ZINC000883091277	657269555	/nfs/dbraw/zinc/26/95/55/657269555.db2.gz	JHXYMWOTPJTOHL-NSHDSACASA-N	1	1	382.262	1.806	20	30		GDEDMO
C[C@@H]1CN(c2nc(C#N)c(Cl)s2)C[C@H]1NC(=O)[C@H]1C[N@H+](C)C[C@@H](C)O1	ZINC001042629831	657758545	/nfs/dbraw/zinc/75/85/45/657758545.db2.gz	YZFVSNKGBDDYHB-FPQZTECRSA-N	1	1	383.905	1.328	20	30		GDEDMO
C[C@@H]1CN(c2nc(C#N)c(Cl)s2)C[C@H]1NC(=O)[C@H]1C[N@@H+](C)C[C@@H](C)O1	ZINC001042629831	657758551	/nfs/dbraw/zinc/75/85/51/657758551.db2.gz	YZFVSNKGBDDYHB-FPQZTECRSA-N	1	1	383.905	1.328	20	30		GDEDMO
CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3nc(C#N)c(Cl)s3)C[C@@H]2O)CC[N@H+]1C	ZINC001044666307	657762117	/nfs/dbraw/zinc/76/21/17/657762117.db2.gz	LRGBXKWOJBWTFA-SQNXGDPESA-N	1	1	383.905	1.064	20	30		GDEDMO
Cc1nc(Br)c(Br)n1C[C@@H](O)C[N@H+](C)CCC#N	ZINC000899898199	659064743	/nfs/dbraw/zinc/06/47/43/659064743.db2.gz	AUEVBFQIMGQZKS-VIFPVBQESA-N	1	1	380.084	1.923	20	30		GDEDMO
Cc1nc(Br)c(Br)n1C[C@@H](O)C[N@@H+](C)CCC#N	ZINC000899898199	659064751	/nfs/dbraw/zinc/06/47/51/659064751.db2.gz	AUEVBFQIMGQZKS-VIFPVBQESA-N	1	1	380.084	1.923	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc3c(C#N)c[nH]c3n1)CCC2	ZINC001164814566	720230626	/nfs/dbraw/zinc/23/06/26/720230626.db2.gz	YZDWCTAKALEIBA-UHFFFAOYSA-N	1	1	392.467	1.637	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C1)CCOC2	ZINC001164744163	720793204	/nfs/dbraw/zinc/79/32/04/720793204.db2.gz	HMSLVMJNVLEUAF-IRXDYDNUSA-N	1	1	378.436	1.158	20	30		GDEDMO
COc1cc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1C#N	ZINC001164746669	720809692	/nfs/dbraw/zinc/80/96/92/720809692.db2.gz	MLGCCUAZWGCFMR-NZSAHSFTSA-N	1	1	393.495	1.933	20	30		GDEDMO
COCC[N@H+]1CCO[C@@H]2CN(c3nc(Cl)c(C#N)cc3C#N)CC[C@@H]2C1	ZINC001164856100	720853288	/nfs/dbraw/zinc/85/32/88/720853288.db2.gz	OUCODIYGDBEWSW-CZUORRHYSA-N	1	1	375.860	1.652	20	30		GDEDMO
COCC[N@H+]1CCO[C@H]2CN(c3nc(C#N)c(C#N)nc3Cl)CC[C@H]2C1	ZINC001164860798	720855326	/nfs/dbraw/zinc/85/53/26/720855326.db2.gz	WPNHEWPVFVPMAS-WFASDCNBSA-N	1	1	376.848	1.047	20	30		GDEDMO
N#Cc1ccc([N+](=O)[O-])c(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)n1	ZINC001164865401	721085730	/nfs/dbraw/zinc/08/57/30/721085730.db2.gz	KZWCKONJYAXWJD-SJORKVTESA-N	1	1	380.408	1.736	20	30		GDEDMO
N#Cc1c[nH]c2nc(N3CC[N@H+]4C[C@@H](OCc5cccnc5)C[C@@H]4C3)ncc12	ZINC001164865769	721123646	/nfs/dbraw/zinc/12/36/46/721123646.db2.gz	PHDKYLLFFITNIN-SJORKVTESA-N	1	1	375.436	1.704	20	30		GDEDMO
COc1ccnc(N2CC[C@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)c1C#N	ZINC001164883657	721403245	/nfs/dbraw/zinc/40/32/45/721403245.db2.gz	BPTRAUNFXPRLRT-UTKZUKDTSA-N	1	1	385.512	1.727	20	30		GDEDMO
Cc1nc(Cl)nc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)c1C#N	ZINC001164997744	722233787	/nfs/dbraw/zinc/23/37/87/722233787.db2.gz	UXIQQISQLMQZIV-UHFFFAOYSA-N	1	1	398.902	1.457	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2CCC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)cn1	ZINC001573287133	946830886	/nfs/dbraw/zinc/83/08/86/946830886.db2.gz	FYYKEVXYHLWVPT-LJQANCHMSA-N	1	1	387.447	1.637	20	30		GDEDMO
C#Cc1ccc(C(=O)NCCC[N@H+](CC)Cc2cccc(-c3nn[nH]n3)c2)cn1	ZINC001573287811	946850129	/nfs/dbraw/zinc/85/01/29/946850129.db2.gz	LGMFUWXVVPRGNG-UHFFFAOYSA-N	1	1	389.463	1.885	20	30		GDEDMO
C=C(C)C(C)(C)C(=O)NC[C@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)CCCO1	ZINC001573292807	946940449	/nfs/dbraw/zinc/94/04/49/946940449.db2.gz	CRUNCAXMGUKGTN-AWEZNQCLSA-N	1	1	385.472	1.576	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2CC[C@H](NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@@H]2C1	ZINC001573294375	946985193	/nfs/dbraw/zinc/98/51/93/946985193.db2.gz	ADEDPPXTVOAKOA-YUTCNCBUSA-N	1	1	375.864	1.778	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)s1)C2	ZINC001573564068	946987251	/nfs/dbraw/zinc/98/72/51/946987251.db2.gz	FGBRMZWXDDMPIS-UGSOOPFHSA-N	1	1	385.497	1.902	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H](C[N@@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573566368	947024338	/nfs/dbraw/zinc/02/43/38/947024338.db2.gz	BNHAIDCLVOWBHK-ZIAGYGMSSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)C1	ZINC001573567141	947035582	/nfs/dbraw/zinc/03/55/82/947035582.db2.gz	IYVKLRQWLVAQNF-DJJJIMSYSA-N	1	1	383.431	1.590	20	30		GDEDMO
C=C(Cl)C[NH2+][C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C[C@H]1C(F)(F)F	ZINC001573298651	947079464	/nfs/dbraw/zinc/07/94/64/947079464.db2.gz	RCKNBYSAZGZOHW-MWLCHTKSSA-N	1	1	389.769	1.540	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)s1)CC2	ZINC001573585252	947249148	/nfs/dbraw/zinc/24/91/48/947249148.db2.gz	MHPSHNXVYIGNHS-WBHUJUFNSA-N	1	1	385.497	1.949	20	30		GDEDMO
C=CCCOCC(=O)N[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573336792	947511615	/nfs/dbraw/zinc/51/16/15/947511615.db2.gz	RGBJOHMGAFOPQY-ZDUSSCGKSA-N	1	1	376.486	1.602	20	30		GDEDMO
C=CCCOCC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573336792	947511621	/nfs/dbraw/zinc/51/16/21/947511621.db2.gz	RGBJOHMGAFOPQY-ZDUSSCGKSA-N	1	1	376.486	1.602	20	30		GDEDMO
C=CCCOCC(=O)N1CC[C@H]2CC[C@@H](C1)N2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573337418	947515768	/nfs/dbraw/zinc/51/57/68/947515768.db2.gz	XEPMJYPANVKCKJ-CABCVRRESA-N	1	1	383.456	1.424	20	30		GDEDMO
C=CCOCC(=O)N[C@@H](C)[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573343979	947566184	/nfs/dbraw/zinc/56/61/84/947566184.db2.gz	VLRMATZHNJYDRK-MAUKXSAKSA-N	1	1	384.484	1.786	20	30		GDEDMO
C=CCOCC(=O)N1CCC[C@@H]2[C@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573344031	947567430	/nfs/dbraw/zinc/56/74/30/947567430.db2.gz	WXFOUYJMCVSVKC-QZTJIDSGSA-N	1	1	382.468	1.635	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@]1(C)CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573351185	947610852	/nfs/dbraw/zinc/61/08/52/947610852.db2.gz	NTPWIIICCHPQSV-GLJUWKHASA-N	1	1	388.497	1.600	20	30		GDEDMO
CC(C)(C)C#CC(=O)NC[C@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)CCCO1	ZINC001573792652	949258251	/nfs/dbraw/zinc/25/82/51/949258251.db2.gz	BYTKDIVWMJQKBK-AWEZNQCLSA-N	1	1	383.456	1.023	20	30		GDEDMO
CC(C)(C)C#CC(=O)NC[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573793770	949309650	/nfs/dbraw/zinc/30/96/50/949309650.db2.gz	YVOBMOKJBNVIHL-CQSZACIVSA-N	1	1	384.459	1.993	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2c[nH]c(C#N)c2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575886496	949889222	/nfs/dbraw/zinc/88/92/22/949889222.db2.gz	MRHXNVMYDLTIQR-XHDPSFHLSA-N	1	1	377.412	1.249	20	30		GDEDMO
N#Cc1ccc(C(=O)NCC2C[NH+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)[nH]1	ZINC001571154801	952690268	/nfs/dbraw/zinc/69/02/68/952690268.db2.gz	BKPYEBQCYKVOHH-UHFFFAOYSA-N	1	1	380.387	1.067	20	30		GDEDMO
N#Cc1ccc(C(=O)NC[C@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)[nH]1	ZINC001571210718	953073736	/nfs/dbraw/zinc/07/37/36/953073736.db2.gz	VXFFKUDMZUSNJI-LLVKDONJSA-N	1	1	382.453	1.380	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@H+]1C[C@@H]2C[C@@H]([NH3+])C[C@]2(C(=O)[O-])C1	ZINC001588831665	984315459	/nfs/dbraw/zinc/31/54/59/984315459.db2.gz	HBPWWCUTYZBYSS-ZTENYAIWSA-N	1	1	377.510	1.775	20	30		GDEDMO
CS(=O)(=O)N[C@@H]1CCC[N@@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1	ZINC000101544601	530824132	/nfs/dbraw/zinc/82/41/32/530824132.db2.gz	AVMRWGVQWZKSHE-CQSZACIVSA-N	1	1	384.889	1.554	20	30		GDEDMO
C[N@H+]1CCC[C@H](CNS(=O)(=O)N2CCO[C@@H](C#N)C2)[C@@H]1c1cccs1	ZINC000410132540	531277678	/nfs/dbraw/zinc/27/76/78/531277678.db2.gz	WZIFRZZRJOUVLO-IJEWVQPXSA-N	1	1	384.527	1.190	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CCO)CC2)cc1Br	ZINC000278589362	531371021	/nfs/dbraw/zinc/37/10/21/531371021.db2.gz	ALEXKKVHLYYLSF-UHFFFAOYSA-N	1	1	388.287	1.009	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CCC[N@H+](CCO)CC2)cc1Br	ZINC000278589362	531371024	/nfs/dbraw/zinc/37/10/24/531371024.db2.gz	ALEXKKVHLYYLSF-UHFFFAOYSA-N	1	1	388.287	1.009	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O	ZINC000294595525	531486624	/nfs/dbraw/zinc/48/66/24/531486624.db2.gz	LSDGOEWFWVRPFS-CQSZACIVSA-N	1	1	379.258	1.390	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)C[C@H](O)c1ccccc1Br	ZINC000295377504	531568475	/nfs/dbraw/zinc/56/84/75/531568475.db2.gz	QHENWQIVZIWHNY-RISCZKNCSA-N	1	1	384.274	1.815	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@H](O)c1ccccc1Br	ZINC000295377504	531568479	/nfs/dbraw/zinc/56/84/79/531568479.db2.gz	QHENWQIVZIWHNY-RISCZKNCSA-N	1	1	384.274	1.815	20	30		GDEDMO
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NCC[NH+]1CCC(O)CC1	ZINC000295454427	531580689	/nfs/dbraw/zinc/58/06/89/531580689.db2.gz	XRVJSTZZTLHKCR-UHFFFAOYSA-N	1	1	377.388	1.312	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C[C@@H]1C	ZINC000591412760	531721546	/nfs/dbraw/zinc/72/15/46/531721546.db2.gz	OWYYFINFNSZMPA-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C[C@@H]1C	ZINC000591412760	531721553	/nfs/dbraw/zinc/72/15/53/531721553.db2.gz	OWYYFINFNSZMPA-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2CC[C@H]3C[N@H+](C)C[C@@H]32)ccc(Br)c1C#N	ZINC000591874305	531743006	/nfs/dbraw/zinc/74/30/06/531743006.db2.gz	FNLQSFHUWVTAQM-NHYWBVRUSA-N	1	1	391.269	1.730	20	30		GDEDMO
CN(C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000331304358	532143687	/nfs/dbraw/zinc/14/36/87/532143687.db2.gz	WHBIHGURBVMVHN-UHFFFAOYSA-N	1	1	384.933	1.858	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N[C@H]2CC[N@H+](C3CC3)C2)ccc(Br)c1C#N	ZINC000425733552	532147296	/nfs/dbraw/zinc/14/72/96/532147296.db2.gz	BWBYPPKGNPOPQF-NSHDSACASA-N	1	1	391.269	1.921	20	30		GDEDMO
N#CCCCCNC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000737688127	598778204	/nfs/dbraw/zinc/77/82/04/598778204.db2.gz	QBGNVUOQZJBQAD-UHFFFAOYSA-N	1	1	382.472	1.778	20	30		GDEDMO
N#Cc1ccc(C[NH+]2CCN(Cc3cnc4ccc(-c5nn[nH]n5)cn34)CC2)cc1	ZINC000826384751	608502767	/nfs/dbraw/zinc/50/27/67/608502767.db2.gz	IAIBNTLCMKMRCW-UHFFFAOYSA-N	1	1	399.462	1.704	20	30		GDEDMO
C#CCOc1ccccc1C[NH+]1CCN(c2ncccc2-c2nn[nH]n2)CC1	ZINC000823862176	608508222	/nfs/dbraw/zinc/50/82/22/608508222.db2.gz	ZOUGZLVVPWEBPT-UHFFFAOYSA-N	1	1	375.436	1.596	20	30		GDEDMO
C[C@@H]1CC[N@@H+](CCNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000554579142	650678147	/nfs/dbraw/zinc/67/81/47/650678147.db2.gz	RXSOSFMGUWMYFM-LLVKDONJSA-N	1	1	379.258	1.717	20	30		GDEDMO
[NH2+]=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)NC[C@@H]1CCCO1	ZINC000171042955	644872815	/nfs/dbraw/zinc/87/28/15/644872815.db2.gz	MHYUWWKOFFXOAZ-LBPRGKRZSA-N	1	1	379.262	1.818	20	30		GDEDMO
[NH2+]=C(NCc1n[nH]c(-c2ccc(Br)cc2)n1)NC[C@@H]1CCCO1	ZINC000171042955	644872819	/nfs/dbraw/zinc/87/28/19/644872819.db2.gz	MHYUWWKOFFXOAZ-LBPRGKRZSA-N	1	1	379.262	1.818	20	30		GDEDMO
O=C(NCC1([NH+]2CCSCC2)CCCCC1)N[C@@H]1CCCS(=O)(=O)C1	ZINC000329816080	645330090	/nfs/dbraw/zinc/33/00/90/645330090.db2.gz	FGYWBSKUGQRNEC-OAHLLOKOSA-N	1	1	389.587	1.819	20	30		GDEDMO
CC[N@H+]1C[C@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccc(C#N)s3)C2)[C@H]1C(C)C	ZINC000920301863	660269390	/nfs/dbraw/zinc/26/93/90/660269390.db2.gz	GTMCVCPLOYOEFG-SRABZTEZSA-N	1	1	383.539	1.768	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1CCC[N@@H+]1CCCO	ZINC000452340676	647320976	/nfs/dbraw/zinc/32/09/76/647320976.db2.gz	ASOXEKMBYVINOJ-ZDUSSCGKSA-N	1	1	396.285	1.663	20	30		GDEDMO
C[C@@H]1C[C@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@H+]1C	ZINC000580103348	651897190	/nfs/dbraw/zinc/89/71/90/651897190.db2.gz	DTUCXGZTTHPLNE-ZWNOBZJWSA-N	1	1	379.258	1.858	20	30		GDEDMO
C[C@H](CC#N)N(C)S(=O)(=O)NC[C@@H](c1cccs1)N1CC[NH+](C)CC1	ZINC000584422690	652068730	/nfs/dbraw/zinc/06/87/30/652068730.db2.gz	JSEKIXWICWBPPQ-CABCVRRESA-N	1	1	385.559	1.105	20	30		GDEDMO
COCC[N@H+]1CCC[C@@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1	ZINC000590666655	652138549	/nfs/dbraw/zinc/13/85/49/652138549.db2.gz	ZEZLDLGTVCYFDQ-CQSZACIVSA-N	1	1	396.285	1.927	20	30		GDEDMO
C[C@@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@@H]1C[N@H+](C)CCO1	ZINC000590680646	652139993	/nfs/dbraw/zinc/13/99/93/652139993.db2.gz	OYYBTINCEHDOOF-ABAIWWIYSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@@H]1C[N@@H+](C)CCO1	ZINC000590680646	652139999	/nfs/dbraw/zinc/13/99/99/652139999.db2.gz	OYYBTINCEHDOOF-ABAIWWIYSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@@H]1C[NH+](Cc2cc(=O)n3cc(Br)ccc3n2)C[C@@H](C)N1CC#N	ZINC000602861884	652650386	/nfs/dbraw/zinc/65/03/86/652650386.db2.gz	MKWJWGIARVPLPT-CHWSQXEVSA-N	1	1	390.285	1.875	20	30		GDEDMO
N#Cc1cc(N2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)ncc1Br	ZINC000603319373	652698397	/nfs/dbraw/zinc/69/83/97/652698397.db2.gz	PXMFOIIJFQPOLZ-CQSZACIVSA-N	1	1	378.274	1.634	20	30		GDEDMO
CNC(=O)[C@H](C)Oc1ccc(Br)cc1C=NNC1=[NH+]C[C@@H](C)N1	ZINC000834969187	655082805	/nfs/dbraw/zinc/08/28/05/655082805.db2.gz	FXBRFUJLUUQSFQ-ZJUUUORDSA-N	1	1	382.262	1.234	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C	ZINC000807545777	655086133	/nfs/dbraw/zinc/08/61/33/655086133.db2.gz	KYIGYLDVCIPVOX-WFASDCNBSA-N	1	1	380.286	1.648	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1ccc(Br)cc1	ZINC000760579043	655118633	/nfs/dbraw/zinc/11/86/33/655118633.db2.gz	VPWKPSXJCPIQAE-RDJZCZTQSA-N	1	1	379.298	1.814	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1ccc(Br)cc1	ZINC000760579043	655118639	/nfs/dbraw/zinc/11/86/39/655118639.db2.gz	VPWKPSXJCPIQAE-RDJZCZTQSA-N	1	1	379.298	1.814	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1c2ccccc2sc1C(=O)OC	ZINC000815083183	655286205	/nfs/dbraw/zinc/28/62/05/655286205.db2.gz	PALIORHLFRDCNI-UHFFFAOYSA-N	1	1	380.491	1.921	20	30		GDEDMO
C#CCNC(=O)C[N@@H+]1C[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OC)C1	ZINC000823492335	655464049	/nfs/dbraw/zinc/46/40/49/655464049.db2.gz	LADDVLQUXYCJJD-LSDHHAIUSA-N	1	1	379.254	1.387	20	30		GDEDMO
C#CCNC(=O)C[N@H+]1C[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OC)C1	ZINC000823492335	655464052	/nfs/dbraw/zinc/46/40/52/655464052.db2.gz	LADDVLQUXYCJJD-LSDHHAIUSA-N	1	1	379.254	1.387	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000825516757	655490325	/nfs/dbraw/zinc/49/03/25/655490325.db2.gz	AKFKIEOQSXPDTP-STQMWFEESA-N	1	1	394.269	1.679	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N1CC(O)(c2cccc(Br)c2)C1	ZINC000856908131	655721973	/nfs/dbraw/zinc/72/19/73/655721973.db2.gz	LBJOLXDXZVHIOP-UHFFFAOYSA-N	1	1	380.286	1.617	20	30		GDEDMO
CON=C(C(=O)NC[C@H](C)[N@@H+]1CCc2sccc2C1)c1csc(N)n1	ZINC000873983440	656435842	/nfs/dbraw/zinc/43/58/42/656435842.db2.gz	CKKBONVMASLDKM-JTQLQIEISA-N	1	1	379.511	1.700	20	30		GDEDMO
CON=C(C(=O)NC[C@H](C)[N@H+]1CCc2sccc2C1)c1csc(N)n1	ZINC000873983440	656435844	/nfs/dbraw/zinc/43/58/44/656435844.db2.gz	CKKBONVMASLDKM-JTQLQIEISA-N	1	1	379.511	1.700	20	30		GDEDMO
C[N@H+]1CCC[C@@H]2[C@@H]1CCN2C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000874369875	656465826	/nfs/dbraw/zinc/46/58/26/656465826.db2.gz	WBUXLEGWKAZMOU-LSDHHAIUSA-N	1	1	391.269	1.954	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C	ZINC000875633713	656551740	/nfs/dbraw/zinc/55/17/40/656551740.db2.gz	RCRQHJDQQJBLDI-CZUORRHYSA-N	1	1	394.313	1.896	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2nscc2I)C1	ZINC000923554452	656570594	/nfs/dbraw/zinc/57/05/94/656570594.db2.gz	HIUFVACDGYYUGQ-VIFPVBQESA-N	1	1	375.235	1.575	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2nscc2I)C1	ZINC000923554452	656570597	/nfs/dbraw/zinc/57/05/97/656570597.db2.gz	HIUFVACDGYYUGQ-VIFPVBQESA-N	1	1	375.235	1.575	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)C1	ZINC000923584124	656571878	/nfs/dbraw/zinc/57/18/78/656571878.db2.gz	USDMJMRAPRPMEC-DOMZBBRYSA-N	1	1	375.416	1.805	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)C1	ZINC000923584124	656571881	/nfs/dbraw/zinc/57/18/81/656571881.db2.gz	USDMJMRAPRPMEC-DOMZBBRYSA-N	1	1	375.416	1.805	20	30		GDEDMO
C[C@@H]1CN(C(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)C[C@H]1Nc1nc(C#N)c(Cl)s1	ZINC001043601522	657760235	/nfs/dbraw/zinc/76/02/35/657760235.db2.gz	VCHFKENKQYNPHK-FPQZTECRSA-N	1	1	383.905	1.646	20	30		GDEDMO
C[C@@H]1CN(C(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)C[C@H]1Nc1nc(C#N)c(Cl)s1	ZINC001043601522	657760240	/nfs/dbraw/zinc/76/02/40/657760240.db2.gz	VCHFKENKQYNPHK-FPQZTECRSA-N	1	1	383.905	1.646	20	30		GDEDMO
C#CC[N@@H+](C)CCCNc1cnn(CC(F)(F)F)c(=O)c1Br	ZINC000392919802	677678050	/nfs/dbraw/zinc/67/80/50/677678050.db2.gz	DETGNBCIEMSZCA-UHFFFAOYSA-N	1	1	381.196	1.935	20	30		GDEDMO
C[N@@H+]1CCO[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2snc(Cl)c2C#N)C1	ZINC001055296646	677679900	/nfs/dbraw/zinc/67/99/00/677679900.db2.gz	URUZZRGHVUCPBY-XEZLXBQYSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2snc(Cl)c2C#N)C1	ZINC001055296646	677679901	/nfs/dbraw/zinc/67/99/01/677679901.db2.gz	URUZZRGHVUCPBY-XEZLXBQYSA-N	1	1	381.889	1.225	20	30		GDEDMO
C=C(Br)C[NH2+][C@@H]1CN(C(=O)[C@@H]2C[C@H]2CCC)C[C@@H]1n1ccnn1	ZINC001070269361	677680284	/nfs/dbraw/zinc/68/02/84/677680284.db2.gz	LJDQBFCSNDGXDA-TUVASFSCSA-N	1	1	382.306	1.964	20	30		GDEDMO
N#Cc1cnc(Cl)nc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164745082	720818021	/nfs/dbraw/zinc/81/80/21/720818021.db2.gz	WCVXMABMUGPQMA-BHYGNILZSA-N	1	1	398.902	1.973	20	30		GDEDMO
C#CCC[NH+]1CCN([C@@H]2CCCN(c3ccc(-c4nn[nH]n4)cc3)C2=O)CC1	ZINC000823844595	946490273	/nfs/dbraw/zinc/49/02/73/946490273.db2.gz	CMJPCAKZVBRJJF-GOSISDBHSA-N	1	1	379.468	1.003	20	30		GDEDMO
C#Cc1ccccc1CC(=O)N(C)[C@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)C1	ZINC001573291227	946916841	/nfs/dbraw/zinc/91/68/41/946916841.db2.gz	ZABLPOUFCJLYPO-KRWDZBQOSA-N	1	1	387.447	1.523	20	30		GDEDMO
C=C(C)[C@H](CC(=O)N1C[C@@H]2C[C@H]1CN2c1cc[nH+]cc1-c1nn[nH]n1)OCC	ZINC001573293322	946953007	/nfs/dbraw/zinc/95/30/07/946953007.db2.gz	SKUMUHSDUNBFJH-ZQIUZPCESA-N	1	1	383.456	1.423	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC2(CC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)CC1	ZINC001573567235	947041284	/nfs/dbraw/zinc/04/12/84/947041284.db2.gz	KOZLXQHKECFKIO-OAHLLOKOSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1(C)C	ZINC001573572422	947113020	/nfs/dbraw/zinc/11/30/20/947113020.db2.gz	HKIQOWFEEWWVLL-MLGOLLRUSA-N	1	1	385.447	1.882	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2	ZINC001573573911	947126029	/nfs/dbraw/zinc/12/60/29/947126029.db2.gz	PPHDFSRQDZBEME-GFJSAUFNSA-N	1	1	383.431	1.779	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CCC[C@H]([N@@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573310283	947220767	/nfs/dbraw/zinc/22/07/67/947220767.db2.gz	WBSJWHRUPVOFBI-PXNSSMCTSA-N	1	1	384.484	1.617	20	30		GDEDMO
C=CCCOCC(=O)N[C@H]1CC[C@H](C)[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573337385	947516062	/nfs/dbraw/zinc/51/60/62/947516062.db2.gz	WSYHQZQXAGNZDE-YJBOKZPZSA-N	1	1	384.484	1.929	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575884246	949840487	/nfs/dbraw/zinc/84/04/87/949840487.db2.gz	HXRRDAAGDHJARY-BXUZGUMPSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[N@@H+](CCCc1[nH]nc(N)c1C#N)CC(=O)Nc1ccc(Br)cn1	ZINC000121377991	530955859	/nfs/dbraw/zinc/95/58/59/530955859.db2.gz	AVILQODLPNDGCC-UHFFFAOYSA-N	1	1	392.261	1.524	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CC[C@H]([NH+]3CC=CC3)C2)cc1Br	ZINC000278700910	531381216	/nfs/dbraw/zinc/38/12/16/531381216.db2.gz	HKJJEMXZCZJCPI-ZDUSSCGKSA-N	1	1	382.283	1.956	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N2CC[N@H+]3CCC[C@H]3C2)ccc1Br	ZINC000293971253	531454853	/nfs/dbraw/zinc/45/48/53/531454853.db2.gz	AWGLULDNAGKVAI-ZDUSSCGKSA-N	1	1	377.242	1.566	20	30		GDEDMO
C[N@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)C1	ZINC000362944938	531466479	/nfs/dbraw/zinc/46/64/79/531466479.db2.gz	KEOSOQULVQXMBT-OAHLLOKOSA-N	1	1	382.917	1.612	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NC(=O)COc2cccc(Br)c2C#N)C1	ZINC000449850189	531479737	/nfs/dbraw/zinc/47/97/37/531479737.db2.gz	QNJJRJQWTPTQPY-LBPRGKRZSA-N	1	1	382.258	1.536	20	30		GDEDMO
COCCC[N@@H+](C)CCNC(=O)COc1cccc(Br)c1C#N	ZINC000449945323	531481422	/nfs/dbraw/zinc/48/14/22/531481422.db2.gz	ONAKQNZCEDIDTB-UHFFFAOYSA-N	1	1	384.274	1.784	20	30		GDEDMO
C[N@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)CCN1CCCS1(=O)=O	ZINC000610614849	531511760	/nfs/dbraw/zinc/51/17/60/531511760.db2.gz	HTHROQCHBCMSEY-UHFFFAOYSA-N	1	1	384.889	1.508	20	30		GDEDMO
Cc1ncsc1C[N@H+](C)C[C@H]1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)C1	ZINC000282223303	531722616	/nfs/dbraw/zinc/72/26/16/531722616.db2.gz	AYBSEJXCLQACCP-DZGCQCFKSA-N	1	1	385.559	1.684	20	30		GDEDMO
C[N@H+]1CCC[C@@H]1C(=O)N1CCN(c2ncc(Br)cc2C#N)CC1	ZINC000297565512	531800842	/nfs/dbraw/zinc/80/08/42/531800842.db2.gz	RUWOXUHXUCILRU-CQSZACIVSA-N	1	1	378.274	1.459	20	30		GDEDMO
C[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccsc2C#N)c2cccs2)CC1	ZINC000593537077	531841196	/nfs/dbraw/zinc/84/11/96/531841196.db2.gz	JJFUBILCAXNHAJ-ZDUSSCGKSA-N	1	1	396.563	1.948	20	30		GDEDMO
CN1CC[N@@H+](C)C[C@@H]1CNC(=O)c1cc2c(cc1Br)NC(=O)CO2	ZINC000329463111	532104227	/nfs/dbraw/zinc/10/42/27/532104227.db2.gz	QKBOLQYKULFBIA-JTQLQIEISA-N	1	1	397.273	1.980	20	30		GDEDMO
C[C@@H]1C[C@H](NC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)CC[N@H+]1C	ZINC000330694903	532129957	/nfs/dbraw/zinc/12/99/57/532129957.db2.gz	ZETQDCNMAZDTNH-MWLCHTKSSA-N	1	1	390.303	1.884	20	30		GDEDMO
C[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000332550913	532194088	/nfs/dbraw/zinc/19/40/88/532194088.db2.gz	JQSWBDVFXNBJDJ-YPMHNXCESA-N	1	1	391.269	1.954	20	30		GDEDMO
CCC[NH+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1	ZINC000287496472	532218555	/nfs/dbraw/zinc/21/85/55/532218555.db2.gz	PVWVVNLVALLASR-UHFFFAOYSA-N	1	1	379.258	1.813	20	30		GDEDMO
CC(C)[N@H+]1CCC[C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1	ZINC000063693703	205188053	/nfs/dbraw/zinc/18/80/53/205188053.db2.gz	LLKHFXIABCRMHJ-QGZVFWFLSA-N	1	1	392.525	1.415	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@H](C)[C@@H]1C[N@H+](C)CCO1	ZINC000819742917	607302013	/nfs/dbraw/zinc/30/20/13/607302013.db2.gz	BSPJCJUZUIZREM-PBHICJAKSA-N	1	1	385.472	1.283	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@H](C)[C@@H]1C[N@@H+](C)CCO1	ZINC000819742917	607302014	/nfs/dbraw/zinc/30/20/14/607302014.db2.gz	BSPJCJUZUIZREM-PBHICJAKSA-N	1	1	385.472	1.283	20	30		GDEDMO
CC(C)[C@@H](C#N)N1CC[NH+](CCC(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735690719	598619760	/nfs/dbraw/zinc/61/97/60/598619760.db2.gz	MDEKBSMTTFUUIB-QGZVFWFLSA-N	1	1	382.472	1.361	20	30		GDEDMO
C=CC[N@@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000819745793	599566485	/nfs/dbraw/zinc/56/64/85/599566485.db2.gz	RULFBYDXUMWXIP-INIZCTEOSA-N	1	1	384.400	1.021	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)CC2)cc1	ZINC000822825519	606249357	/nfs/dbraw/zinc/24/93/57/606249357.db2.gz	IQOKSUYSOSQVQE-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)CC2)cc1	ZINC000822825519	606249360	/nfs/dbraw/zinc/24/93/60/606249360.db2.gz	IQOKSUYSOSQVQE-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
C[N@@H+](CCCOc1cccc(C#N)c1)CCCc1[nH]nc(N)c1-c1nn[nH]n1	ZINC000825923678	608036865	/nfs/dbraw/zinc/03/68/65/608036865.db2.gz	RCPNQOJKFFAWCQ-UHFFFAOYSA-N	1	1	381.444	1.377	20	30		GDEDMO
C[NH+]1CCC(C#N)(NC(=O)c2cn(-c3ccccc3Br)nn2)CC1	ZINC000917125766	660206751	/nfs/dbraw/zinc/20/67/51/660206751.db2.gz	CAIDAARBRYRYPA-UHFFFAOYSA-N	1	1	389.257	1.748	20	30		GDEDMO
C=C[C@H](CO)NC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000455898854	647391645	/nfs/dbraw/zinc/39/16/45/647391645.db2.gz	NLGGRGHPPZTPGZ-GFCCVEGCSA-N	1	1	384.278	1.264	20	30		GDEDMO
C=CCCCS(=O)(=O)NCC[NH+]1CCC(NC(=O)OC(C)(C)C)CC1	ZINC000921150658	660282933	/nfs/dbraw/zinc/28/29/33/660282933.db2.gz	OXFQGCNSMPHRKC-UHFFFAOYSA-N	1	1	375.535	1.861	20	30		GDEDMO
C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000467183872	647636214	/nfs/dbraw/zinc/63/62/14/647636214.db2.gz	APVTZUOKHAMDOO-CYBMUJFWSA-N	1	1	384.274	1.502	20	30		GDEDMO
CN(CCC[NH+]1CCN(C)CC1)C(=O)Cc1ccc(Br)cc1C#N	ZINC000593456978	652213205	/nfs/dbraw/zinc/21/32/05/652213205.db2.gz	DXWSMLFMCIATEJ-UHFFFAOYSA-N	1	1	393.329	1.959	20	30		GDEDMO
CN(CC(=O)N1CC[NH+](C)CC1)C(=O)c1ccc(Br)cc1C#N	ZINC000602196573	652623837	/nfs/dbraw/zinc/62/38/37/652623837.db2.gz	XUXAHKUHDVFPAJ-UHFFFAOYSA-N	1	1	379.258	1.167	20	30		GDEDMO
C=CCCNC(=O)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000658389509	654188944	/nfs/dbraw/zinc/18/89/44/654188944.db2.gz	OTPKXDNWCGZTSO-UHFFFAOYSA-N	1	1	396.289	1.227	20	30		GDEDMO
C=CCOCCNC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000682434439	654752946	/nfs/dbraw/zinc/75/29/46/654752946.db2.gz	OHNXEBOYUAXNMZ-UHFFFAOYSA-N	1	1	384.274	1.768	20	30		GDEDMO
C=CCNC(=O)CN1CC[NH+](C[C@@H](O)c2ccc(Br)cc2)CC1	ZINC000728912778	654896868	/nfs/dbraw/zinc/89/68/68/654896868.db2.gz	XFXQRLUFZIZWTJ-MRXNPFEDSA-N	1	1	382.302	1.402	20	30		GDEDMO
CCC(=NNC1=[NH+][C@@H]2CCCC[C@@H]2N1)c1ccc(Cl)c(S(N)(=O)=O)c1	ZINC000794523282	655145781	/nfs/dbraw/zinc/14/57/81/655145781.db2.gz	GWHPLXOTCUMSPY-OKILXGFUSA-N	1	1	383.905	1.962	20	30		GDEDMO
CC(=NN1CC[NH+](C)CC1)c1ccc(Br)c(S(N)(=O)=O)c1	ZINC000797398637	655241281	/nfs/dbraw/zinc/24/12/81/655241281.db2.gz	UOBAXWAJDTUUSI-UHFFFAOYSA-N	1	1	375.292	1.068	20	30		GDEDMO
C=CCN1CC[C@H]([N@@H+](C)Cn2nc(Br)c(=O)c3ccccc32)C1=O	ZINC000799142014	655285680	/nfs/dbraw/zinc/28/56/80/655285680.db2.gz	ILNZKKHTBUEPSR-AWEZNQCLSA-N	1	1	391.269	1.835	20	30		GDEDMO
C[C@@H]1CCC[N@H+]1CCNC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000842206888	655358521	/nfs/dbraw/zinc/35/85/21/655358521.db2.gz	ZWJXVBUKDSJMIF-LLVKDONJSA-N	1	1	379.258	1.860	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@H+](C(C)C)C2)s1	ZINC000823468510	655463665	/nfs/dbraw/zinc/46/36/65/655463665.db2.gz	RNMRCCSXOBEORC-CQSZACIVSA-N	1	1	385.555	1.696	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@@H]2C[N@H+]3CCC[C@@H]3CO2)cc1Br	ZINC000825517159	655490366	/nfs/dbraw/zinc/49/03/66/655490366.db2.gz	NYIKWBYDNMPUBY-UKRRQHHQSA-N	1	1	394.269	1.679	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)[C@H]1C[N@H+](C)CCO1	ZINC000866800515	655965139	/nfs/dbraw/zinc/96/51/39/655965139.db2.gz	SRDMATMEDISIFX-MELADBBJSA-N	1	1	375.897	1.858	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)[C@H]1C[N@@H+](C)CCO1	ZINC000866800515	655965141	/nfs/dbraw/zinc/96/51/41/655965141.db2.gz	SRDMATMEDISIFX-MELADBBJSA-N	1	1	375.897	1.858	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CCC[N@H+](CC)C2)s1	ZINC000874249392	656455389	/nfs/dbraw/zinc/45/53/89/656455389.db2.gz	TUZPIHIBVBRKLP-CQSZACIVSA-N	1	1	385.555	1.603	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CNC(=O)c2ccc(Br)s2)C1	ZINC000923566088	656571305	/nfs/dbraw/zinc/57/13/05/656571305.db2.gz	NHVLNDRRVVKNFY-LLVKDONJSA-N	1	1	384.299	1.454	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CNC(=O)c2ccc(Br)s2)C1	ZINC000923566088	656571308	/nfs/dbraw/zinc/57/13/08/656571308.db2.gz	NHVLNDRRVVKNFY-LLVKDONJSA-N	1	1	384.299	1.454	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)Cc2csc(S[C@H](CC)C(N)=O)n2)C1	ZINC000923595693	656574465	/nfs/dbraw/zinc/57/44/65/656574465.db2.gz	MSCMLXOJCBICBK-GXTWGEPZSA-N	1	1	380.539	1.255	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)Cc2csc(S[C@H](CC)C(N)=O)n2)C1	ZINC000923595693	656574467	/nfs/dbraw/zinc/57/44/67/656574467.db2.gz	MSCMLXOJCBICBK-GXTWGEPZSA-N	1	1	380.539	1.255	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)C(=O)N[C@@H]1CCC[N@@H+]2CCSC[C@H]12	ZINC000931816547	657129692	/nfs/dbraw/zinc/12/96/92/657129692.db2.gz	MUVIEWIZLZDCJJ-HZPDHXFCSA-N	1	1	379.551	1.959	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)C(=O)N[C@@H]1CCC[N@H+]2CCSC[C@H]12	ZINC000931816547	657129703	/nfs/dbraw/zinc/12/97/03/657129703.db2.gz	MUVIEWIZLZDCJJ-HZPDHXFCSA-N	1	1	379.551	1.959	20	30		GDEDMO
C[C@H](O)C[N@@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@@H](C)C1	ZINC000883103457	657271355	/nfs/dbraw/zinc/27/13/55/657271355.db2.gz	VEAATGYXMVGXMJ-QWRGUYRKSA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@H](O)C[N@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@@H](C)C1	ZINC000883103457	657271359	/nfs/dbraw/zinc/27/13/59/657271359.db2.gz	VEAATGYXMVGXMJ-QWRGUYRKSA-N	1	1	382.262	1.635	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)NCCCCn2cc(Br)cn2)C1	ZINC000884307993	657344627	/nfs/dbraw/zinc/34/46/27/657344627.db2.gz	BJRXAJCUVNDUJM-OAHLLOKOSA-N	1	1	382.306	1.823	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)NCCCCn2cc(Br)cn2)C1	ZINC000884307993	657344633	/nfs/dbraw/zinc/34/46/33/657344633.db2.gz	BJRXAJCUVNDUJM-OAHLLOKOSA-N	1	1	382.306	1.823	20	30		GDEDMO
C[N@@H+]1CCO[C@@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2snc(Cl)c2C#N)C1	ZINC001054935677	677679568	/nfs/dbraw/zinc/67/95/68/677679568.db2.gz	URUZZRGHVUCPBY-LPTSXCQYSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2snc(Cl)c2C#N)C1	ZINC001054935677	677679569	/nfs/dbraw/zinc/67/95/69/677679569.db2.gz	URUZZRGHVUCPBY-LPTSXCQYSA-N	1	1	381.889	1.225	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ccc(C4(C#N)CCC4)cn3)C2)C1	ZINC001164719425	720249864	/nfs/dbraw/zinc/24/98/64/720249864.db2.gz	NDTCXGSNFYUYOA-OAQYLSRUSA-N	1	1	397.523	1.692	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ccc(C4(C#N)CCC4)cn3)C2)C1	ZINC001164719425	720249875	/nfs/dbraw/zinc/24/98/75/720249875.db2.gz	NDTCXGSNFYUYOA-OAQYLSRUSA-N	1	1	397.523	1.692	20	30		GDEDMO
N#Cc1ncc(Cl)nc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164742832	720817908	/nfs/dbraw/zinc/81/79/08/720817908.db2.gz	RABNUMQTACIUMD-BFYDXBDKSA-N	1	1	398.902	1.973	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ccc4[nH]c(C#N)cc4n3)CC2)C1	ZINC001164874415	721284417	/nfs/dbraw/zinc/28/44/17/721284417.db2.gz	RCNCNEUQXFXJEQ-UHFFFAOYSA-N	1	1	396.495	1.442	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4nc(Cl)ncc4C#N)C3)O2)CC1	ZINC001164887905	721394561	/nfs/dbraw/zinc/39/45/61/721394561.db2.gz	IUUCANHWFRYODX-QFBILLFUSA-N	1	1	390.919	1.767	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N(C)C[C@@H](C)Nc1cccc(F)c1-c1nn[nH]n1	ZINC001573286272	946799428	/nfs/dbraw/zinc/79/94/28/946799428.db2.gz	XWRQHHNIWAALHE-CJNGLKHVSA-N	1	1	385.447	1.362	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)C[C@@H](C)Nc1cccc(F)c1-c1nn[nH]n1	ZINC001573286272	946799435	/nfs/dbraw/zinc/79/94/35/946799435.db2.gz	XWRQHHNIWAALHE-CJNGLKHVSA-N	1	1	385.447	1.362	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2-c2nn[nH]n2)CC1	ZINC001573286400	946807236	/nfs/dbraw/zinc/80/72/36/946807236.db2.gz	ARZUQMJGGKKZTK-WBVHZDCISA-N	1	1	382.468	1.376	20	30		GDEDMO
C#CCOCCC(=O)NCC[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573287455	946837169	/nfs/dbraw/zinc/83/71/69/946837169.db2.gz	CAOBAJIGOVDWEO-CQSZACIVSA-N	1	1	388.497	1.296	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573288665	946874782	/nfs/dbraw/zinc/87/47/82/946874782.db2.gz	XKYRHFAMRLAYCX-HIFRSBDPSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573288665	946874794	/nfs/dbraw/zinc/87/47/94/946874794.db2.gz	XKYRHFAMRLAYCX-HIFRSBDPSA-N	1	1	386.431	1.125	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2	ZINC001573565997	947019102	/nfs/dbraw/zinc/01/91/02/947019102.db2.gz	YTRWOGAACSXMHY-MGPUTAFESA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)C1	ZINC001573566350	947023514	/nfs/dbraw/zinc/02/35/14/947023514.db2.gz	BLSKKVXWDSUFLZ-QRWLVFNGSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1cccc(-c3nn[nH]n3)c1)C2	ZINC001573566710	947030446	/nfs/dbraw/zinc/03/04/46/947030446.db2.gz	FWDAVCUJNSYEBK-QRWLVFNGSA-N	1	1	379.468	1.841	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@]2(C1)CCCN(C(=O)c1cc(-c3nn[nH]n3)c[nH]1)C2	ZINC001573295888	947031220	/nfs/dbraw/zinc/03/12/20/947031220.db2.gz	WCPUSTMYFNPWAH-KRWDZBQOSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@@H]1C[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CCC1(F)F	ZINC001573582564	947193624	/nfs/dbraw/zinc/19/36/24/947193624.db2.gz	FJVUZHDUCKMCRR-IUODEOHRSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573309995	947212729	/nfs/dbraw/zinc/21/27/29/947212729.db2.gz	QUSPIRXGOPGPIG-OXJNMPFZSA-N	1	1	384.484	1.617	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CC[C@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573310353	947220335	/nfs/dbraw/zinc/22/03/35/947220335.db2.gz	WWIYQXWCFYTKEP-LIRRHRJNSA-N	1	1	388.447	1.366	20	30		GDEDMO
C=CCC1(C(=O)N[C@@H]2CN(c3cc[nH+]cc3-c3nn[nH]n3)C[C@H]2O)CCCC1	ZINC001573329841	947428518	/nfs/dbraw/zinc/42/85/18/947428518.db2.gz	PZWBAKUODJCQDO-GDBMZVCRSA-N	1	1	383.456	1.064	20	30		GDEDMO
C=CCCOCC(=O)N(C)[C@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573335888	947492769	/nfs/dbraw/zinc/49/27/69/947492769.db2.gz	FUIFBIHHNQMAKX-INIZCTEOSA-N	1	1	388.447	1.631	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N(C)C[C@H]1CC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573336849	947512100	/nfs/dbraw/zinc/51/21/00/947512100.db2.gz	RXQWJXNMWZIONT-MAUKXSAKSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)CC1(C)C	ZINC001573350388	947596259	/nfs/dbraw/zinc/59/62/59/947596259.db2.gz	DNQUXOFGECJVFJ-UHOFOFEASA-N	1	1	383.456	1.184	20	30		GDEDMO
C[C@@H](CNC(=O)CSCC#N)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001574937327	949224850	/nfs/dbraw/zinc/22/48/50/949224850.db2.gz	OHZUSXBAVKPCGF-NSHDSACASA-N	1	1	377.449	1.199	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@@H+](C)Cc1ccc(F)c(C#N)c1	ZINC001574976421	950072637	/nfs/dbraw/zinc/07/26/37/950072637.db2.gz	SEZTZIQSFLNNKL-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@H+](C)CC#Cc1ccc(F)cc1	ZINC001574989462	950363791	/nfs/dbraw/zinc/36/37/91/950363791.db2.gz	ZLJXCELUFKJDPV-ZDUSSCGKSA-N	1	1	381.415	1.436	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@@H+](C)CC#Cc1ccc(F)cc1	ZINC001574989462	950363809	/nfs/dbraw/zinc/36/38/09/950363809.db2.gz	ZLJXCELUFKJDPV-ZDUSSCGKSA-N	1	1	381.415	1.436	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N[C@H]2CCC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)c1	ZINC001571120641	952505118	/nfs/dbraw/zinc/50/51/18/952505118.db2.gz	OHPKQKMWNUWPCZ-HNNXBMFYSA-N	1	1	376.424	1.461	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001571229468	953170014	/nfs/dbraw/zinc/17/00/14/953170014.db2.gz	FWBLVWUKMDHRQW-CSMYWGQOSA-N	1	1	383.431	1.731	20	30		GDEDMO
CNS(=O)(=O)[C@@H]1CC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1	ZINC000155844882	531202891	/nfs/dbraw/zinc/20/28/91/531202891.db2.gz	WRTQBZZOAYGRSA-LLVKDONJSA-N	1	1	382.511	1.061	20	30		GDEDMO
C[N@H+](CCC(=O)Nc1sccc1C#N)Cc1ccccc1S(N)(=O)=O	ZINC000432982179	531213945	/nfs/dbraw/zinc/21/39/45/531213945.db2.gz	BPCDUEKNPDMIPV-UHFFFAOYSA-N	1	1	378.479	1.728	20	30		GDEDMO
C[N@@H+](CCC(=O)Nc1sccc1C#N)Cc1ccccc1S(N)(=O)=O	ZINC000432982179	531213950	/nfs/dbraw/zinc/21/39/50/531213950.db2.gz	BPCDUEKNPDMIPV-UHFFFAOYSA-N	1	1	378.479	1.728	20	30		GDEDMO
[NH2+]=C(NCc1cccc(Br)c1O)N1CCN(c2ncccn2)CC1	ZINC000277573676	531294551	/nfs/dbraw/zinc/29/45/51/531294551.db2.gz	TYBHRXIXNDPHOG-UHFFFAOYSA-N	1	1	391.273	1.582	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)CN1C(=O)COc2cc(Br)ccc21	ZINC000294103103	531462637	/nfs/dbraw/zinc/46/26/37/531462637.db2.gz	YKQXRGWLRGCBIL-UHFFFAOYSA-N	1	1	394.269	1.246	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NC(=O)COc2cccc(Br)c2C#N)C1	ZINC000449850188	531479382	/nfs/dbraw/zinc/47/93/82/531479382.db2.gz	QNJJRJQWTPTQPY-GFCCVEGCSA-N	1	1	382.258	1.536	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NCC[NH+]1CCSCC1	ZINC000449858286	531479430	/nfs/dbraw/zinc/47/94/30/531479430.db2.gz	UKOWRIKOKLYTBH-UHFFFAOYSA-N	1	1	384.299	1.865	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2C#N)C1	ZINC000557847374	531528635	/nfs/dbraw/zinc/52/86/35/531528635.db2.gz	JBBWVYAZBFVSOM-LLVKDONJSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2C#N)C1	ZINC000557847374	531528647	/nfs/dbraw/zinc/52/86/47/531528647.db2.gz	JBBWVYAZBFVSOM-LLVKDONJSA-N	1	1	388.287	1.320	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2ccc(C#N)c(Br)c2)[C@@H](C)C[N@@H+]1CCO	ZINC000416315020	531576067	/nfs/dbraw/zinc/57/60/67/531576067.db2.gz	UFRRFYMFSWMXMG-OLZOCXBDSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2ccc(C#N)c(Br)c2)[C@@H](C)C[N@H+]1CCO	ZINC000416315020	531576073	/nfs/dbraw/zinc/57/60/73/531576073.db2.gz	UFRRFYMFSWMXMG-OLZOCXBDSA-N	1	1	396.285	1.613	20	30		GDEDMO
CC[C@H]1C[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000560335524	531639284	/nfs/dbraw/zinc/63/92/84/531639284.db2.gz	DQCKFIVYDRGUGN-ZDUSSCGKSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[C@H]1C[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000560335524	531639288	/nfs/dbraw/zinc/63/92/88/531639288.db2.gz	DQCKFIVYDRGUGN-ZDUSSCGKSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[NH+]1CCN([C@H](CNS(=O)(=O)CC(C)(C)CC#N)c2cccs2)CC1	ZINC000590745216	531695434	/nfs/dbraw/zinc/69/54/34/531695434.db2.gz	SUIVWOMAZRHMRH-OAHLLOKOSA-N	1	1	384.571	1.896	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N[C@@H]2CC[N@@H+](CC3CC3)C2)c1Br	ZINC000591413419	531721632	/nfs/dbraw/zinc/72/16/32/531721632.db2.gz	ALDMWSXWCLPXKR-CYBMUJFWSA-N	1	1	391.269	1.860	20	30		GDEDMO
C=CCn1c2ncn(CCC(=O)N3CC[NH+](C)CC3)c(=O)c2sc1=S	ZINC000282966116	531814644	/nfs/dbraw/zinc/81/46/44/531814644.db2.gz	IRVHGCGSPPOUCM-UHFFFAOYSA-N	1	1	379.511	1.339	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CCC[N@H+]1C	ZINC000419679887	531954067	/nfs/dbraw/zinc/95/40/67/531954067.db2.gz	QEYNFXUEJDCYSD-JQWIXIFHSA-N	1	1	379.258	1.858	20	30		GDEDMO
N#Cc1cc(N2CCC[N@H+](CC(=O)N3CCCC3)CC2)ncc1Br	ZINC000603271732	532086650	/nfs/dbraw/zinc/08/66/50/532086650.db2.gz	JKFLJTGEFXVMSE-UHFFFAOYSA-N	1	1	392.301	1.850	20	30		GDEDMO
N#Cc1cc(N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)ncc1Br	ZINC000603271732	532086652	/nfs/dbraw/zinc/08/66/52/532086652.db2.gz	JKFLJTGEFXVMSE-UHFFFAOYSA-N	1	1	392.301	1.850	20	30		GDEDMO
C[NH+](C)[C@@]1(CNC(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)CCSC1	ZINC000329796772	532109488	/nfs/dbraw/zinc/10/94/88/532109488.db2.gz	HBKLYLONRQAMRV-MRXNPFEDSA-N	1	1	389.587	1.771	20	30		GDEDMO
CS[C@@H]1CN(CCS(=O)(=O)c2cccc(C#N)c2)C[C@@H]1[NH+]1CCCC1	ZINC000331578888	532150469	/nfs/dbraw/zinc/15/04/69/532150469.db2.gz	NBUARICGABPYBK-ZWKOTPCHSA-N	1	1	379.551	1.844	20	30		GDEDMO
C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)NCC[NH+]2CCSCC2)cc1	ZINC000287411219	532214502	/nfs/dbraw/zinc/21/45/02/532214502.db2.gz	UGYORSXPZRMHGV-ZDUSSCGKSA-N	1	1	382.511	1.543	20	30		GDEDMO
N#Cc1ccccc1CN1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C[C@H](O)C1	ZINC000826387253	607958846	/nfs/dbraw/zinc/95/88/46/607958846.db2.gz	MIGNPCCKSOFXRU-LJQANCHMSA-N	1	1	389.463	1.417	20	30		GDEDMO
C#CCCOc1ccc(C[NH+]2CCN(c3ccc(-c4nn[nH]n4)cn3)CC2)cc1	ZINC000823845006	608516156	/nfs/dbraw/zinc/51/61/56/608516156.db2.gz	MTSOKFSCPWWJMQ-UHFFFAOYSA-N	1	1	389.463	1.986	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cccnc1-n1cc(Br)cn1	ZINC000295396987	645210220	/nfs/dbraw/zinc/21/02/20/645210220.db2.gz	GOLRIQPBTAMGDX-UHFFFAOYSA-N	1	1	376.258	1.715	20	30		GDEDMO
CC(=O)Nc1ncc(S(=O)(=O)NC2CCN(c3[nH+]ccn3C)CC2)s1	ZINC000329238323	645304000	/nfs/dbraw/zinc/30/40/00/645304000.db2.gz	PODXHPUZWBGNFI-UHFFFAOYSA-N	1	1	384.487	1.432	20	30		GDEDMO
C[C@H](NC(=O)COc1cccc(Br)c1C#N)[C@H]1C[N@H+](C)CCO1	ZINC000590680609	652140013	/nfs/dbraw/zinc/14/00/13/652140013.db2.gz	GSDPCZWXRVULQG-XHDPSFHLSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@H](NC(=O)COc1cccc(Br)c1C#N)[C@H]1C[N@@H+](C)CCO1	ZINC000590680609	652140019	/nfs/dbraw/zinc/14/00/19/652140019.db2.gz	GSDPCZWXRVULQG-XHDPSFHLSA-N	1	1	382.258	1.535	20	30		GDEDMO
CC(C)(CO)[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000590695514	652141779	/nfs/dbraw/zinc/14/17/79/652141779.db2.gz	KXUGDTMZSRZQGQ-UHFFFAOYSA-N	1	1	396.285	1.615	20	30		GDEDMO
CC[NH+]1CCN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC1	ZINC000592743780	652200635	/nfs/dbraw/zinc/20/06/35/652200635.db2.gz	JXSGONAIIZIPTM-UHFFFAOYSA-N	1	1	377.286	1.921	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](Oc2cncc(Br)c2)C1	ZINC000602881927	652651815	/nfs/dbraw/zinc/65/18/15/652651815.db2.gz	MRGPNOAEJYTLBK-YPMHNXCESA-N	1	1	397.273	1.698	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@H](Oc2cncc(Br)c2)C1	ZINC000602881927	652651820	/nfs/dbraw/zinc/65/18/20/652651820.db2.gz	MRGPNOAEJYTLBK-YPMHNXCESA-N	1	1	397.273	1.698	20	30		GDEDMO
C=CCOCCNC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000653649097	653919434	/nfs/dbraw/zinc/91/94/34/653919434.db2.gz	OWIRJDOZPPIMCA-UHFFFAOYSA-N	1	1	398.305	1.920	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1	ZINC000729812202	654917622	/nfs/dbraw/zinc/91/76/22/654917622.db2.gz	OMDAOYQTIOYIAB-LSDHHAIUSA-N	1	1	382.507	1.542	20	30		GDEDMO
C#CC1CC[NH+](CC(=O)NCC(=O)Nc2ccccc2Br)CC1	ZINC000830334021	654940540	/nfs/dbraw/zinc/94/05/40/654940540.db2.gz	UJUPMQCIPCZFKC-UHFFFAOYSA-N	1	1	378.270	1.849	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1C[C@@H](C)[N@H+](Cc2ccccc2)C1	ZINC000807749147	655089118	/nfs/dbraw/zinc/08/91/18/655089118.db2.gz	QYGXZHDHFUOPPH-UKRRQHHQSA-N	1	1	380.286	1.790	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@H+]([C@H](C)c2ccccc2)C1	ZINC000793931420	655127595	/nfs/dbraw/zinc/12/75/95/655127595.db2.gz	OVRWYNMLAKLQBK-UKRRQHHQSA-N	1	1	380.286	1.963	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc(Br)c(OC)c1	ZINC000815082589	655286306	/nfs/dbraw/zinc/28/63/06/655286306.db2.gz	AJULYJQPJIAVOB-UHFFFAOYSA-N	1	1	375.288	1.691	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)cc([N+](=O)[O-])c1	ZINC000815860300	655306549	/nfs/dbraw/zinc/30/65/49/655306549.db2.gz	FYYRMLHNZMPBLS-UHFFFAOYSA-N	1	1	397.229	1.367	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1[nH]nc2ccc(I)cc21	ZINC000818599095	655377188	/nfs/dbraw/zinc/37/71/88/655377188.db2.gz	APFVOEDHABTWDS-UHFFFAOYSA-N	1	1	396.232	1.852	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)c1n[nH]c2ccc(I)cc21	ZINC000818599095	655377189	/nfs/dbraw/zinc/37/71/89/655377189.db2.gz	APFVOEDHABTWDS-UHFFFAOYSA-N	1	1	396.232	1.852	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1n[nH]c2ccc(I)cc21	ZINC000818599095	655377190	/nfs/dbraw/zinc/37/71/90/655377190.db2.gz	APFVOEDHABTWDS-UHFFFAOYSA-N	1	1	396.232	1.852	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1	ZINC000818602716	655377240	/nfs/dbraw/zinc/37/72/40/655377240.db2.gz	ADTFBVVUSUZQBN-AWEZNQCLSA-N	1	1	392.297	1.873	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cn(-c2ccccc2Br)nn1	ZINC000818606330	655377406	/nfs/dbraw/zinc/37/74/06/655377406.db2.gz	NCIAGMZZZXSQOS-UHFFFAOYSA-N	1	1	376.258	1.715	20	30		GDEDMO
C#C[C@H](NC(=O)N1CC[N@@H+](CCO)C[C@@H]1C)c1ccc(Br)cc1	ZINC000820610612	655412664	/nfs/dbraw/zinc/41/26/64/655412664.db2.gz	CGXLOZFOSDVMNR-BBRMVZONSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#C[C@H](NC(=O)N1CC[N@H+](CCO)C[C@@H]1C)c1ccc(Br)cc1	ZINC000820610612	655412666	/nfs/dbraw/zinc/41/26/66/655412666.db2.gz	CGXLOZFOSDVMNR-BBRMVZONSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OC)C1	ZINC000823492800	655464071	/nfs/dbraw/zinc/46/40/71/655464071.db2.gz	YUPVJNOLEDLDCG-UHOFOFEASA-N	1	1	393.281	1.775	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC[NH+]1CCOCC1	ZINC000864414788	655897354	/nfs/dbraw/zinc/89/73/54/655897354.db2.gz	XHPRJULOCVNHRY-AWEZNQCLSA-N	1	1	375.897	1.861	20	30		GDEDMO
CN1CC[NH+](C2CCN(S(=O)(=O)c3cc(C#N)ccc3Cl)CC2)CC1	ZINC000867816944	656121129	/nfs/dbraw/zinc/12/11/29/656121129.db2.gz	QBIVGPJIHCYXDU-UHFFFAOYSA-N	1	1	382.917	1.612	20	30		GDEDMO
N#Cc1cnc(N2CC[NH+]([C@@H]3CCNC(=O)CC3)CC2)c(Br)c1	ZINC000882430244	657119156	/nfs/dbraw/zinc/11/91/56/657119156.db2.gz	CJXDLSVVPWVGSA-ZDUSSCGKSA-N	1	1	378.274	1.506	20	30		GDEDMO
CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3snc(Cl)c3C#N)C[C@@H]2O)CC[N@H+]1C	ZINC001044665987	657762098	/nfs/dbraw/zinc/76/20/98/657762098.db2.gz	HGULVMKLDOWTKN-SQNXGDPESA-N	1	1	383.905	1.064	20	30		GDEDMO
CN1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC[N@@H+](C)CC1	ZINC000888982189	657963946	/nfs/dbraw/zinc/96/39/46/657963946.db2.gz	IDKWBLDUPOAFOJ-UHFFFAOYSA-N	1	1	395.301	1.405	20	30		GDEDMO
C[N@@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC1(C)C	ZINC000891010213	658178225	/nfs/dbraw/zinc/17/82/25/658178225.db2.gz	YGHHJCNYFCMNKC-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[N@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC1(C)C	ZINC000891010213	658178232	/nfs/dbraw/zinc/17/82/32/658178232.db2.gz	YGHHJCNYFCMNKC-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)N[C@H]1CCC[N@@H+](CCCO)C1	ZINC000907221069	659701613	/nfs/dbraw/zinc/70/16/13/659701613.db2.gz	NEWCCRJISLRFKF-ZDUSSCGKSA-N	1	1	379.507	1.898	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)N[C@H]1CCC[N@H+](CCCO)C1	ZINC000907221069	659701620	/nfs/dbraw/zinc/70/16/20/659701620.db2.gz	NEWCCRJISLRFKF-ZDUSSCGKSA-N	1	1	379.507	1.898	20	30		GDEDMO
C[N@@H+]1CCO[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)C1	ZINC001055296789	677679906	/nfs/dbraw/zinc/67/99/06/677679906.db2.gz	YTMBXSGJVITTSO-WYUUTHIRSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)C1	ZINC001055296789	677679907	/nfs/dbraw/zinc/67/99/07/677679907.db2.gz	YTMBXSGJVITTSO-WYUUTHIRSA-N	1	1	381.889	1.225	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3cc(C#N)cc(Cl)n3)C2)C1	ZINC001164716069	720208472	/nfs/dbraw/zinc/20/84/72/720208472.db2.gz	AERFJALAQCJWGR-SFHVURJKSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3cc(C#N)cc(Cl)n3)C2)C1	ZINC001164716069	720208485	/nfs/dbraw/zinc/20/84/85/720208485.db2.gz	AERFJALAQCJWGR-SFHVURJKSA-N	1	1	377.876	1.271	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1cnc(C#N)c(C#N)n1)CCC2	ZINC001164812207	720237912	/nfs/dbraw/zinc/23/79/12/720237912.db2.gz	DFPGKCRQHXPGQS-UHFFFAOYSA-N	1	1	378.440	1.027	20	30		GDEDMO
N#Cc1ncc(Cl)nc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164742835	720817896	/nfs/dbraw/zinc/81/78/96/720817896.db2.gz	RABNUMQTACIUMD-HLLBOEOZSA-N	1	1	398.902	1.973	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C1)CCOC2	ZINC001164875285	721171105	/nfs/dbraw/zinc/17/11/05/721171105.db2.gz	KTDXGVFOHQGTDF-UXHICEINSA-N	1	1	391.475	1.901	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1C[C@@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@@H]2C1	ZINC001164764660	721235365	/nfs/dbraw/zinc/23/53/65/721235365.db2.gz	PJEMMNBOXMAPMZ-JKSUJKDBSA-N	1	1	376.468	1.474	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nnc(Cl)cc3C#N)CC2)C1	ZINC001164870308	721266394	/nfs/dbraw/zinc/26/63/94/721266394.db2.gz	VNVBYAYZIMJJPZ-UHFFFAOYSA-N	1	1	392.891	1.009	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)cc1	ZINC001573288483	946868619	/nfs/dbraw/zinc/86/86/19/946868619.db2.gz	QUNKTSIJTIYBKH-QGZVFWFLSA-N	1	1	390.422	1.991	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)cc1	ZINC001573288483	946868635	/nfs/dbraw/zinc/86/86/35/946868635.db2.gz	QUNKTSIJTIYBKH-QGZVFWFLSA-N	1	1	390.422	1.991	20	30		GDEDMO
C=C(Br)C[N@H+]1C[C@H]2CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@H]2C1	ZINC001573292006	946926164	/nfs/dbraw/zinc/92/61/64/946926164.db2.gz	MNMKRQTYPFVBNA-TXEJJXNPSA-N	1	1	392.261	1.107	20	30		GDEDMO
C=C(Br)C[N@@H+]1C[C@H]2CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@H]2C1	ZINC001573292006	946926171	/nfs/dbraw/zinc/92/61/71/946926171.db2.gz	MNMKRQTYPFVBNA-TXEJJXNPSA-N	1	1	392.261	1.107	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)C1	ZINC001573566728	947030231	/nfs/dbraw/zinc/03/02/31/947030231.db2.gz	GFCMYFVBVBEAIZ-BFUOFWGJSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2[C@@H]1CC[N@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573567219	947039544	/nfs/dbraw/zinc/03/95/44/947039544.db2.gz	KGUBODATDHDPLK-DQYPLSBCSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1(C)C	ZINC001573575343	947137469	/nfs/dbraw/zinc/13/74/69/947137469.db2.gz	XLJFNCFEOIMAAP-BLLLJJGKSA-N	1	1	385.447	1.882	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573309337	947195862	/nfs/dbraw/zinc/19/58/62/947195862.db2.gz	HDWAXDKOGVRCDQ-FXAWDEMLSA-N	1	1	384.484	1.617	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCC1(F)F	ZINC001573584593	947226543	/nfs/dbraw/zinc/22/65/43/947226543.db2.gz	YWLZIBGFFNCDPN-SWLSCSKDSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N[C@@H]1CCC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573337662	947520521	/nfs/dbraw/zinc/52/05/21/947520521.db2.gz	ZYHQFUUXPUXOST-DOTOQJQBSA-N	1	1	384.484	1.929	20	30		GDEDMO
C=CCOCC(=O)NC[C@@H]1C[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C[C@H]1C	ZINC001573343493	947559231	/nfs/dbraw/zinc/55/92/31/947559231.db2.gz	PXOWSJWYGAAMQQ-UKRRQHHQSA-N	1	1	388.447	1.393	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(C#N)c[nH]1)[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001574995367	950504382	/nfs/dbraw/zinc/50/43/82/950504382.db2.gz	FGKQQJRSNZMPIB-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@H+](C)Cc1ccc(C#N)cc1F	ZINC001575011676	950861478	/nfs/dbraw/zinc/86/14/78/950861478.db2.gz	QVPYZRMYNFDUEI-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@@H+](C)Cc1ccc(C#N)cc1F	ZINC001575011676	950861494	/nfs/dbraw/zinc/86/14/94/950861494.db2.gz	QVPYZRMYNFDUEI-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[N@H+](Cc1ccccc1C#N)[C@@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571119564	952492859	/nfs/dbraw/zinc/49/28/59/952492859.db2.gz	CQVIOUUYWIIWMB-MRXNPFEDSA-N	1	1	376.424	1.413	20	30		GDEDMO
C[N@@H+](Cc1ccccc1C#N)[C@@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571119564	952492862	/nfs/dbraw/zinc/49/28/62/952492862.db2.gz	CQVIOUUYWIIWMB-MRXNPFEDSA-N	1	1	376.424	1.413	20	30		GDEDMO
C[N@@H+](Cc1ccc(C#N)cc1)[C@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001571121364	952519714	/nfs/dbraw/zinc/51/97/14/952519714.db2.gz	ZTHFRXBLYXSVTH-INIZCTEOSA-N	1	1	376.424	1.413	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC2(CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)CC1	ZINC001571151144	952673764	/nfs/dbraw/zinc/67/37/64/952673764.db2.gz	MIYGJYQOCVMCOQ-OAHLLOKOSA-N	1	1	379.468	1.841	20	30		GDEDMO
N#Cc1ccc(C(=O)NC[C@@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)[nH]1	ZINC001571210720	953073708	/nfs/dbraw/zinc/07/37/08/953073708.db2.gz	VXFFKUDMZUSNJI-NSHDSACASA-N	1	1	382.453	1.380	20	30		GDEDMO
CC(C)[NH+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1	ZINC000293110752	531402274	/nfs/dbraw/zinc/40/22/74/531402274.db2.gz	STNMGBIDQSXBJQ-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1c(C)cc(Br)cc1OC	ZINC000293410717	531419631	/nfs/dbraw/zinc/41/96/31/531419631.db2.gz	PDSMLINMTBLSMG-UHFFFAOYSA-N	1	1	396.285	1.776	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(C)c1F	ZINC000293487021	531424679	/nfs/dbraw/zinc/42/46/79/531424679.db2.gz	WASRBGGQCPNRJA-UHFFFAOYSA-N	1	1	384.249	1.906	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@H]2C1	ZINC000293561893	531429239	/nfs/dbraw/zinc/42/92/39/531429239.db2.gz	CWLSZWQZCSXPEH-ABAIWWIYSA-N	1	1	391.269	1.812	20	30		GDEDMO
CNC(=O)C[NH+]1CCC(NC(=O)c2ccc(Br)cc2C#N)CC1	ZINC000294395980	531476889	/nfs/dbraw/zinc/47/68/89/531476889.db2.gz	OINARVVCSQXUBF-UHFFFAOYSA-N	1	1	379.258	1.261	20	30		GDEDMO
N#CCCN1CC[NH+](C[C@H](O)COc2cc(F)cc(Br)c2)CC1	ZINC000615227004	531617395	/nfs/dbraw/zinc/61/73/95/531617395.db2.gz	MTIUGVFIPOMRPO-HNNXBMFYSA-N	1	1	386.265	1.859	20	30		GDEDMO
C[N@H+]1C[C@@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@@H]2C1	ZINC000590282695	531688234	/nfs/dbraw/zinc/68/82/34/531688234.db2.gz	WNVWDXISQXUKOQ-SMDDNHRTSA-N	1	1	377.242	1.422	20	30		GDEDMO
Cc1ncsc1C[N@H+](C)C[C@@H]1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)C1	ZINC000282223314	531723543	/nfs/dbraw/zinc/72/35/43/531723543.db2.gz	AYBSEJXCLQACCP-ZFWWWQNUSA-N	1	1	385.559	1.684	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NCC(=O)Nc1ccc(Br)cc1C	ZINC000297083766	531755836	/nfs/dbraw/zinc/75/58/36/531755836.db2.gz	ZNDMTCNTBDWDIB-UHFFFAOYSA-N	1	1	395.301	1.950	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NCc1cccc(C[NH+]2CCOCC2)c1	ZINC000593534965	531838667	/nfs/dbraw/zinc/83/86/67/531838667.db2.gz	REPCCLNXEFVZHW-UHFFFAOYSA-N	1	1	377.491	1.930	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000456575158	531920962	/nfs/dbraw/zinc/92/09/62/531920962.db2.gz	IAAVEWXZYTVNGZ-INIZCTEOSA-N	1	1	383.290	1.862	20	30		GDEDMO
N#Cc1ccc(Br)c(C[N@H+]2CCC[C@@](O)(Cn3ccnn3)C2)c1	ZINC000284600621	531972254	/nfs/dbraw/zinc/97/22/54/531972254.db2.gz	PWDVOYJANHLBHO-INIZCTEOSA-N	1	1	376.258	1.939	20	30		GDEDMO
N#Cc1ccc(Br)c(C[N@@H+]2CCC[C@@](O)(Cn3ccnn3)C2)c1	ZINC000284600621	531972260	/nfs/dbraw/zinc/97/22/60/531972260.db2.gz	PWDVOYJANHLBHO-INIZCTEOSA-N	1	1	376.258	1.939	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)ccc1Cl	ZINC000608866934	532106261	/nfs/dbraw/zinc/10/62/61/532106261.db2.gz	BQNDTQQQONQPMM-LBPRGKRZSA-N	1	1	384.889	1.077	20	30		GDEDMO
Cc1c(NC(=O)C(=O)NCC[N@H+](C)C2CC2)ccc(Br)c1C#N	ZINC000425736274	532147926	/nfs/dbraw/zinc/14/79/26/532147926.db2.gz	DKGLUSYQYOTDTF-UHFFFAOYSA-N	1	1	379.258	1.778	20	30		GDEDMO
Cn1cc[nH+]c1N1CCC(NS(=O)(=O)c2ccc(C#N)cc2Cl)CC1	ZINC000375441363	532165168	/nfs/dbraw/zinc/16/51/68/532165168.db2.gz	OWVAAEPXIBYRQH-UHFFFAOYSA-N	1	1	379.873	1.892	20	30		GDEDMO
C[N@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3ccc(C#N)cc3Cl)CC2)C1	ZINC000376160917	532197942	/nfs/dbraw/zinc/19/79/42/532197942.db2.gz	FMSQEJZYDFRTLB-OAHLLOKOSA-N	1	1	382.917	1.612	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735380371	598408093	/nfs/dbraw/zinc/40/80/93/598408093.db2.gz	GGNFUXAYERZYLM-SFHVURJKSA-N	1	1	380.452	1.334	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735380371	598408095	/nfs/dbraw/zinc/40/80/95/598408095.db2.gz	GGNFUXAYERZYLM-SFHVURJKSA-N	1	1	380.452	1.334	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)CCCCOc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735375327	598685837	/nfs/dbraw/zinc/68/58/37/598685837.db2.gz	JPXFVWJQGBKSBQ-UHFFFAOYSA-N	1	1	382.468	1.583	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735432164	598764841	/nfs/dbraw/zinc/76/48/41/598764841.db2.gz	NHCCOLXCRYWTAN-CYBMUJFWSA-N	1	1	399.455	1.110	20	30		GDEDMO
CC[NH+]1CCN(C(=O)CC2CC[NH+]([C@H](C(=O)[O-])c3cccc(C#N)c3)CC2)CC1	ZINC000829770331	601316150	/nfs/dbraw/zinc/31/61/50/601316150.db2.gz	HTRQPKWUNAXVLG-NRFANRHFSA-N	1	1	398.507	1.950	20	30		GDEDMO
C=CCC[C@H](O)C[NH+]1CCN(c2oc(-c3ccco3)nc2-c2nn[nH]n2)CC1	ZINC000819734169	606744808	/nfs/dbraw/zinc/74/48/08/606744808.db2.gz	JIXBACVVZJTHLL-ZDUSSCGKSA-N	1	1	385.428	1.564	20	30		GDEDMO
N#Cc1ccc([C@H](O)C[N@H+]2CCCN(c3ccccc3-c3nn[nH]n3)CC2)cc1	ZINC000822825382	606854601	/nfs/dbraw/zinc/85/46/01/606854601.db2.gz	CTVFDVDGGRJSHC-HXUWFJFHSA-N	1	1	389.463	1.984	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC1CCC(Oc2ccc(-c3nn[nH]n3)cn2)CC1	ZINC000823851095	608602200	/nfs/dbraw/zinc/60/22/00/608602200.db2.gz	ZIJWFFNJPALRIS-JCYILVPMSA-N	1	1	395.467	1.166	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC1CCC(Oc2ccc(-c3nn[nH]n3)cn2)CC1	ZINC000823851095	608602202	/nfs/dbraw/zinc/60/22/02/608602202.db2.gz	ZIJWFFNJPALRIS-JCYILVPMSA-N	1	1	395.467	1.166	20	30		GDEDMO
C=CC[N@H+](Cc1cccc(-c2nn[nH]n2)c1)Cc1cnc2c(C(N)=O)cnn2c1	ZINC000823914142	608631180	/nfs/dbraw/zinc/63/11/80/608631180.db2.gz	BJVXPPRSTSDZGB-UHFFFAOYSA-N	1	1	389.423	1.197	20	30		GDEDMO
C=CC[N@@H+](Cc1cccc(-c2nn[nH]n2)c1)Cc1cnc2c(C(N)=O)cnn2c1	ZINC000823914142	608631181	/nfs/dbraw/zinc/63/11/81/608631181.db2.gz	BJVXPPRSTSDZGB-UHFFFAOYSA-N	1	1	389.423	1.197	20	30		GDEDMO
N#CCNC(=O)C[NH+]1CCC(C(=O)Nc2cccc(Br)c2)CC1	ZINC000532688880	650030890	/nfs/dbraw/zinc/03/08/90/650030890.db2.gz	FKNKKFNAHYGOBM-UHFFFAOYSA-N	1	1	379.258	1.739	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2cc(C(=O)N(C)C)ccc2Cl)CC1	ZINC000178699554	644926271	/nfs/dbraw/zinc/92/62/71/644926271.db2.gz	CXAJWXXVJZAGAW-UHFFFAOYSA-N	1	1	385.917	1.971	20	30		GDEDMO
C=C(Br)CNC(=O)CC[NH+]1CCN(C(=O)OC(C)(C)C)CC1	ZINC000194181807	645059890	/nfs/dbraw/zinc/05/98/90/645059890.db2.gz	JAARZVAIPJUKNG-UHFFFAOYSA-N	1	1	376.295	1.954	20	30		GDEDMO
COCC[C@@H]1CCCC[N@H+](CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C1	ZINC000329853909	645333724	/nfs/dbraw/zinc/33/37/24/645333724.db2.gz	VXSYRYMMJASZAE-UONOGXRCSA-N	1	1	375.491	1.183	20	30		GDEDMO
COCC[C@@H]1CCCC[N@@H+](CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C1	ZINC000329853909	645333730	/nfs/dbraw/zinc/33/37/30/645333730.db2.gz	VXSYRYMMJASZAE-UONOGXRCSA-N	1	1	375.491	1.183	20	30		GDEDMO
Cc1cc(C(=O)NCC[NH+]2CCSCC2)cc(S(=O)(=O)N(C)C)c1C	ZINC000330716850	645401485	/nfs/dbraw/zinc/40/14/85/645401485.db2.gz	CJSQWXPECCDNQO-UHFFFAOYSA-N	1	1	385.555	1.907	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C1	ZINC000570032765	651023131	/nfs/dbraw/zinc/02/31/31/651023131.db2.gz	SHNBSIIORGUMNG-LBPRGKRZSA-N	1	1	377.388	1.576	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C1	ZINC000570032765	651023134	/nfs/dbraw/zinc/02/31/34/651023134.db2.gz	SHNBSIIORGUMNG-LBPRGKRZSA-N	1	1	377.388	1.576	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NC[C@@]2(O)CC[N@@H+](Cc3ccccc3)C2)s1	ZINC000579911851	651884927	/nfs/dbraw/zinc/88/49/27/651884927.db2.gz	BAHDCFPDDOEKQW-KRWDZBQOSA-N	1	1	377.491	1.535	20	30		GDEDMO
CC(C)(CO)[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000590695513	652141749	/nfs/dbraw/zinc/14/17/49/652141749.db2.gz	JIKIKIQMFZWOJD-UHFFFAOYSA-N	1	1	396.285	1.615	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@@H](C)[C@H]1C[N@H+](C)CCO1	ZINC000685339941	654817564	/nfs/dbraw/zinc/81/75/64/654817564.db2.gz	OVAGOHSKRRYEON-GXTWGEPZSA-N	1	1	385.917	1.751	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@@H](C)[C@H]1C[N@@H+](C)CCO1	ZINC000685339941	654817565	/nfs/dbraw/zinc/81/75/65/654817565.db2.gz	OVAGOHSKRRYEON-GXTWGEPZSA-N	1	1	385.917	1.751	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCC(C)(C)[NH+]1C[C@H](C)O[C@@H](C)C1	ZINC000785866816	654927029	/nfs/dbraw/zinc/92/70/29/654927029.db2.gz	VWSGOEAEOCDBRZ-RYUDHWBXSA-N	1	1	376.295	1.015	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)CN(C)C(=O)c1ccc(Br)o1	ZINC000756548368	655022015	/nfs/dbraw/zinc/02/20/15/655022015.db2.gz	PUQDDVFJYNJKPJ-GFCCVEGCSA-N	1	1	383.242	1.755	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1CCC[N@@H+](Cc2ccccc2)C1	ZINC000789651376	655030435	/nfs/dbraw/zinc/03/04/35/655030435.db2.gz	GIWRUDXXRUKVCX-OAHLLOKOSA-N	1	1	380.286	1.792	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H](C)[N@@H+]1CCc2sccc2C1	ZINC000789722353	655031373	/nfs/dbraw/zinc/03/13/73/655031373.db2.gz	JCNJFFJVAPPFHN-LLVKDONJSA-N	1	1	386.315	1.636	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H](C)[N@H+]1CCc2sccc2C1	ZINC000789722353	655031376	/nfs/dbraw/zinc/03/13/76/655031376.db2.gz	JCNJFFJVAPPFHN-LLVKDONJSA-N	1	1	386.315	1.636	20	30		GDEDMO
CNC(=O)[C@@H](C)Oc1ccc(Br)cc1C=NNC1=[NH+]C[C@@H](C)N1	ZINC000834969179	655082814	/nfs/dbraw/zinc/08/28/14/655082814.db2.gz	FXBRFUJLUUQSFQ-NXEZZACHSA-N	1	1	382.262	1.234	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1ccccc1Br	ZINC000760582685	655118921	/nfs/dbraw/zinc/11/89/21/655118921.db2.gz	QNDFZEXIPSYVJG-PBHICJAKSA-N	1	1	379.298	1.814	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1ccccc1Br	ZINC000760582685	655118925	/nfs/dbraw/zinc/11/89/25/655118925.db2.gz	QNDFZEXIPSYVJG-PBHICJAKSA-N	1	1	379.298	1.814	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@H+]([C@H](C)c2ccccc2)C1	ZINC000793931419	655127560	/nfs/dbraw/zinc/12/75/60/655127560.db2.gz	OVRWYNMLAKLQBK-HIFRSBDPSA-N	1	1	380.286	1.963	20	30		GDEDMO
Cc1cc(Cl)cc2c1OCC2=NNC(=S)NCCC[NH+]1CCOCC1	ZINC000814728188	655273964	/nfs/dbraw/zinc/27/39/64/655273964.db2.gz	OHALFXUPWZTKII-UHFFFAOYSA-N	1	1	382.917	1.931	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H](C)[N@@H+](CC)C[C@@H]2C)s1	ZINC000821441402	655430137	/nfs/dbraw/zinc/43/01/37/655430137.db2.gz	CFIQCWDFVSBYNQ-KGLIPLIRSA-N	1	1	385.555	1.696	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[C@H]2CCC[N@H+](C)C2)s1	ZINC000823533354	655464548	/nfs/dbraw/zinc/46/45/48/655464548.db2.gz	LWKNZTPJLNNVHO-CQSZACIVSA-N	1	1	385.555	1.603	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@H+](C(C)(C)C)C2)s1	ZINC000824386082	655474727	/nfs/dbraw/zinc/47/47/27/655474727.db2.gz	JBSCJGWUKANRPL-ZDUSSCGKSA-N	1	1	385.555	1.744	20	30		GDEDMO
N#Cc1ccc(Br)c(NNC(=S)NCCC[NH+]2CCOCC2)c1	ZINC000849288862	655521490	/nfs/dbraw/zinc/52/14/90/655521490.db2.gz	OMGXONFPTBMARM-UHFFFAOYSA-N	1	1	398.330	1.834	20	30		GDEDMO
O=C(C#CC1CC[NH2+]CC1)NCc1n[nH]c(-c2ccc(Br)cc2)n1	ZINC000852831019	655623847	/nfs/dbraw/zinc/62/38/47/655623847.db2.gz	NLPQFILHZZUBDS-UHFFFAOYSA-N	1	1	388.269	1.853	20	30		GDEDMO
O=C(C#CC1CC[NH2+]CC1)NCc1nc(-c2ccc(Br)cc2)n[nH]1	ZINC000852831019	655623848	/nfs/dbraw/zinc/62/38/48/655623848.db2.gz	NLPQFILHZZUBDS-UHFFFAOYSA-N	1	1	388.269	1.853	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@H](NC(C)=O)c1cccc(Br)c1	ZINC000868581490	656161841	/nfs/dbraw/zinc/16/18/41/656161841.db2.gz	GXZCGLXQXXWFRS-MRXNPFEDSA-N	1	1	380.286	1.698	20	30		GDEDMO
C[N@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)CC[C@H]21	ZINC000874175400	656448915	/nfs/dbraw/zinc/44/89/15/656448915.db2.gz	ODQWRGGVCDAVPC-SWLSCSKDSA-N	1	1	391.269	1.812	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)C(=O)N[C@@H]1CCC[N@@H+]2CCSC[C@@H]12	ZINC000931816545	657129764	/nfs/dbraw/zinc/12/97/64/657129764.db2.gz	MUVIEWIZLZDCJJ-CVEARBPZSA-N	1	1	379.551	1.959	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)C(=O)N[C@@H]1CCC[N@H+]2CCSC[C@@H]12	ZINC000931816545	657129767	/nfs/dbraw/zinc/12/97/67/657129767.db2.gz	MUVIEWIZLZDCJJ-CVEARBPZSA-N	1	1	379.551	1.959	20	30		GDEDMO
N#CC1(C[C@H](O)C[N@@H+]2C[C@@H]3[C@](C(F)(F)F)(C2)CCCS3(=O)=O)CCC1	ZINC000934781433	657376629	/nfs/dbraw/zinc/37/66/29/657376629.db2.gz	SZBLEYKEFNFNAX-GZBFAFLISA-N	1	1	380.432	1.873	20	30		GDEDMO
N#CC1(C[C@H](O)C[N@H+]2C[C@@H]3[C@](C(F)(F)F)(C2)CCCS3(=O)=O)CCC1	ZINC000934781433	657376633	/nfs/dbraw/zinc/37/66/33/657376633.db2.gz	SZBLEYKEFNFNAX-GZBFAFLISA-N	1	1	380.432	1.873	20	30		GDEDMO
CN1CCN(C(=O)COc2cccc(Br)c2C#N)CC[N@@H+](C)CC1	ZINC000888982220	657963659	/nfs/dbraw/zinc/96/36/59/657963659.db2.gz	KAXRZVMIAJRCLN-UHFFFAOYSA-N	1	1	395.301	1.405	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC[C@H]2[C@H]1CCC[N@@H+]2CCO	ZINC000889747705	658028293	/nfs/dbraw/zinc/02/82/93/658028293.db2.gz	BLZLUGUDBAQHFX-DLBZAZTESA-N	1	1	392.297	1.921	20	30		GDEDMO
COCC[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	ZINC000903575156	659346385	/nfs/dbraw/zinc/34/63/85/659346385.db2.gz	FUMFCMZPYRALKC-GFCCVEGCSA-N	1	1	377.388	1.576	20	30		GDEDMO
C=C(Cl)CSc1nc(C)c(CC(=O)NC[C@]2(CO)COCC[NH2+]2)s1	ZINC000913183689	660072818	/nfs/dbraw/zinc/07/28/18/660072818.db2.gz	JSBVBSCOLFRILR-HNNXBMFYSA-N	1	1	391.946	1.306	20	30		GDEDMO
C[N@@H+]1CCO[C@@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(C#N)c(Cl)s2)C1	ZINC001055296498	677679892	/nfs/dbraw/zinc/67/98/92/677679892.db2.gz	SFLGTMGPLIXIBZ-VCDKRKBESA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(C#N)c(Cl)s2)C1	ZINC001055296498	677679893	/nfs/dbraw/zinc/67/98/93/677679893.db2.gz	SFLGTMGPLIXIBZ-VCDKRKBESA-N	1	1	381.889	1.225	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc([N+](=O)[O-])cc1C#N)CCC2	ZINC001164812917	720220154	/nfs/dbraw/zinc/22/01/54/720220154.db2.gz	KJBANJFKOWINSK-UHFFFAOYSA-N	1	1	397.439	1.669	20	30		GDEDMO
COc1cc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1C#N	ZINC001164746670	720809728	/nfs/dbraw/zinc/80/97/28/720809728.db2.gz	MLGCCUAZWGCFMR-QXAKKESOSA-N	1	1	393.495	1.933	20	30		GDEDMO
COc1nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1C#N	ZINC001164743783	720818386	/nfs/dbraw/zinc/81/83/86/720818386.db2.gz	SINJTNHBLXTTMU-BPQIPLTHSA-N	1	1	394.483	1.328	20	30		GDEDMO
N#CCc1cncc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1	ZINC001164744467	720842372	/nfs/dbraw/zinc/84/23/72/720842372.db2.gz	KDWLEVANGVXLTP-QXAKKESOSA-N	1	1	378.484	1.514	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc(Cl)ncc4C#N)C3)O2)CC1	ZINC001164887900	721394632	/nfs/dbraw/zinc/39/46/32/721394632.db2.gz	IUUCANHWFRYODX-APWZRJJASA-N	1	1	390.919	1.767	20	30		GDEDMO
C[N@H+](Cc1ccccc1-c1nn[nH]n1)C[C@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1	ZINC001571298329	946214800	/nfs/dbraw/zinc/21/48/00/946214800.db2.gz	CWNWINXMIXSDAR-CQSZACIVSA-N	1	1	390.451	1.661	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@@H]1CCC[N@@H+](Cc2ccccc2-c2nn[nH]n2)CC1	ZINC001573286398	946804877	/nfs/dbraw/zinc/80/48/77/946804877.db2.gz	ARZUQMJGGKKZTK-NVXWUHKLSA-N	1	1	382.468	1.376	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)C2	ZINC001573561422	946962099	/nfs/dbraw/zinc/96/20/99/946962099.db2.gz	KPTNYHUHXLOBNR-ZDUSSCGKSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2	ZINC001573565998	947018924	/nfs/dbraw/zinc/01/89/24/947018924.db2.gz	YTRWOGAACSXMHY-QRWLVFNGSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573566770	947031879	/nfs/dbraw/zinc/03/18/79/947031879.db2.gz	GYCHKXPMCJWRMZ-DZGCQCFKSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@]12CCC[C@@H]1[N@@H+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2	ZINC001573572653	947114997	/nfs/dbraw/zinc/11/49/97/947114997.db2.gz	JEHYYIIEIDOPJW-RNRVQEDPSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@@]1(C)CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573576952	947157562	/nfs/dbraw/zinc/15/75/62/947157562.db2.gz	KJZUFIXIZLKLMP-ORAYPTAESA-N	1	1	385.447	1.884	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1(C)C	ZINC001573309295	947196019	/nfs/dbraw/zinc/19/60/19/947196019.db2.gz	GNIJFOJFJRALHE-KBXCAEBGSA-N	1	1	390.513	1.582	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CC[C@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573310349	947221191	/nfs/dbraw/zinc/22/11/91/947221191.db2.gz	WWIYQXWCFYTKEP-IFXJQAMLSA-N	1	1	388.447	1.366	20	30		GDEDMO
C=CCCC(=O)N[C@]1(CO)CCC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573327436	947388816	/nfs/dbraw/zinc/38/88/16/947388816.db2.gz	FGBPLIOKRYYAKE-LJQANCHMSA-N	1	1	388.447	1.415	20	30		GDEDMO
C=CCCC(=O)N[C@]1(CO)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573327436	947388821	/nfs/dbraw/zinc/38/88/21/947388821.db2.gz	FGBPLIOKRYYAKE-LJQANCHMSA-N	1	1	388.447	1.415	20	30		GDEDMO
C=CCCCC(=O)NC[C@]1(C)C[N@H+](Cc2ccccc2-c2nn[nH]n2)CCO1	ZINC001573333797	947442255	/nfs/dbraw/zinc/44/22/55/947442255.db2.gz	FOUSQLHGVCAOBV-HXUWFJFHSA-N	1	1	384.484	1.930	20	30		GDEDMO
C=CCCCC(=O)NC[C@]1(C)C[N@@H+](Cc2ccccc2-c2nn[nH]n2)CCO1	ZINC001573333797	947442260	/nfs/dbraw/zinc/44/22/60/947442260.db2.gz	FOUSQLHGVCAOBV-HXUWFJFHSA-N	1	1	384.484	1.930	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)NC[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573336107	947501329	/nfs/dbraw/zinc/50/13/29/947501329.db2.gz	INYUUHKERDMSJU-RDJZCZTQSA-N	1	1	384.484	1.786	20	30		GDEDMO
C[C@@H](NC(=O)C#CC(C)(C)C)C1C[NH+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001575248600	949074742	/nfs/dbraw/zinc/07/47/42/949074742.db2.gz	UOWKPVCRZJBVNL-CYBMUJFWSA-N	1	1	384.459	1.992	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575884247	949844280	/nfs/dbraw/zinc/84/42/80/949844280.db2.gz	HXRRDAAGDHJARY-FZMZJTMJSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2ccc(C#N)[nH]2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575892655	950081144	/nfs/dbraw/zinc/08/11/44/950081144.db2.gz	YQNZOYHSXFSIGP-BXUZGUMPSA-N	1	1	377.412	1.249	20	30		GDEDMO
CN(C(=O)c1c[nH]c(C#N)c1)[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001571120671	952507130	/nfs/dbraw/zinc/50/71/30/952507130.db2.gz	PCVJPOTYKZNFEO-KRWDZBQOSA-N	1	1	376.424	1.413	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000068445365	530787723	/nfs/dbraw/zinc/78/77/23/530787723.db2.gz	WQKAWMJBCQPUBG-AWEZNQCLSA-N	1	1	383.901	1.174	20	30		GDEDMO
N#C[C@@H]1CN(S(=O)(=O)NC[C@@H]2CCC[N@@H+](Cc3cccs3)C2)CCO1	ZINC000409592528	531259518	/nfs/dbraw/zinc/25/95/18/531259518.db2.gz	DIKILTIGFRXPRW-LSDHHAIUSA-N	1	1	384.527	1.019	20	30		GDEDMO
COc1nc(N2CC[NH+](C[C@@H](O)CC3(C#N)CC3)CC2)ncc1Br	ZINC000528397220	531353686	/nfs/dbraw/zinc/35/36/86/531353686.db2.gz	QGTUUSNKOJTIMD-LBPRGKRZSA-N	1	1	396.289	1.424	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(OC)c1	ZINC000293350005	531416543	/nfs/dbraw/zinc/41/65/43/531416543.db2.gz	KUKPSGQDZYENKN-UHFFFAOYSA-N	1	1	382.258	1.468	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1c(F)cc(Br)cc1F	ZINC000293459388	531422244	/nfs/dbraw/zinc/42/22/44/531422244.db2.gz	TXVUKFRUPQUGCG-UHFFFAOYSA-N	1	1	388.212	1.737	20	30		GDEDMO
CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000293473271	531423609	/nfs/dbraw/zinc/42/36/09/531423609.db2.gz	RULDXECVIBYZCT-CYBMUJFWSA-N	1	1	379.258	1.860	20	30		GDEDMO
C[N@H+](CCC#N)C[C@@H](O)Cn1nnc(Cc2cccc(Br)c2)n1	ZINC000414129733	531432878	/nfs/dbraw/zinc/43/28/78/531432878.db2.gz	VVUKECRJKJZULW-CQSZACIVSA-N	1	1	379.262	1.233	20	30		GDEDMO
C[N@@H+](CCC#N)C[C@@H](O)Cn1nnc(Cc2cccc(Br)c2)n1	ZINC000414129733	531432880	/nfs/dbraw/zinc/43/28/80/531432880.db2.gz	VVUKECRJKJZULW-CQSZACIVSA-N	1	1	379.262	1.233	20	30		GDEDMO
C[C@H](CNC(=O)COc1cccc(Br)c1C#N)C[NH+]1CCOCC1	ZINC000449913468	531482294	/nfs/dbraw/zinc/48/22/94/531482294.db2.gz	NPSWLGNNVWAUEB-CYBMUJFWSA-N	1	1	396.285	1.784	20	30		GDEDMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)[C@H](C)C1	ZINC000451037932	531535404	/nfs/dbraw/zinc/53/54/04/531535404.db2.gz	LZMVPRGDASKQCK-CHWSQXEVSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H](O)C[N@H+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)[C@H](C)C1	ZINC000451037932	531535410	/nfs/dbraw/zinc/53/54/10/531535410.db2.gz	LZMVPRGDASKQCK-CHWSQXEVSA-N	1	1	396.285	1.613	20	30		GDEDMO
CC[C@@H]1C[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000560335523	531638136	/nfs/dbraw/zinc/63/81/36/531638136.db2.gz	DQCKFIVYDRGUGN-CYBMUJFWSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[C@@H]1C[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000560335523	531638143	/nfs/dbraw/zinc/63/81/43/531638143.db2.gz	DQCKFIVYDRGUGN-CYBMUJFWSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419694196	531957363	/nfs/dbraw/zinc/95/73/63/531957363.db2.gz	JCILLXMFFIEUMA-GFCCVEGCSA-N	1	1	379.258	1.860	20	30		GDEDMO
CC[N@H+](CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCOC(C)(C)C1	ZINC000329796249	532109423	/nfs/dbraw/zinc/10/94/23/532109423.db2.gz	WUPRULBOGSSTHS-CHWSQXEVSA-N	1	1	375.491	1.324	20	30		GDEDMO
CC[N@@H+](CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCOC(C)(C)C1	ZINC000329796249	532109425	/nfs/dbraw/zinc/10/94/25/532109425.db2.gz	WUPRULBOGSSTHS-CHWSQXEVSA-N	1	1	375.491	1.324	20	30		GDEDMO
CC(C)CNC(=O)NC(=O)C[NH+]1CCC(n2cc(Br)cn2)CC1	ZINC000330668586	532128636	/nfs/dbraw/zinc/12/86/36/532128636.db2.gz	APNZGMPXUMACPN-UHFFFAOYSA-N	1	1	386.294	1.969	20	30		GDEDMO
N#CCCN(CCC#N)C(=O)C[NH2+][C@H](CO)c1ccc(Br)c(F)c1	ZINC000429039119	532221679	/nfs/dbraw/zinc/22/16/79/532221679.db2.gz	YPVGMPRDWFGVLW-OAHLLOKOSA-N	1	1	397.248	1.867	20	30		GDEDMO
C[N@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3cccc(Cl)c3C#N)CC2)C1	ZINC000377749090	532271937	/nfs/dbraw/zinc/27/19/37/532271937.db2.gz	YRHAYDZJBBMMJY-AWEZNQCLSA-N	1	1	382.917	1.612	20	30		GDEDMO
C=CCCS(=O)(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000819740120	607003303	/nfs/dbraw/zinc/00/33/03/607003303.db2.gz	QAIFFBHPTMSLNB-UHFFFAOYSA-N	1	1	376.486	1.280	20	30		GDEDMO
C=CCCS(=O)(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000819740120	607003304	/nfs/dbraw/zinc/00/33/04/607003304.db2.gz	QAIFFBHPTMSLNB-UHFFFAOYSA-N	1	1	376.486	1.280	20	30		GDEDMO
N#Cc1cccc(C2([NH2+]CCS(=O)(=O)c3cccc(-c4nn[nH]n4)c3)CC2)c1	ZINC000826386344	608529976	/nfs/dbraw/zinc/52/99/76/608529976.db2.gz	AJRBNUCZJBSSPM-UHFFFAOYSA-N	1	1	394.460	1.791	20	30		GDEDMO
C[NH+]1CCN([C@H](CNS(=O)(=O)c2ccc(C#N)o2)c2cccs2)CC1	ZINC000553462199	650647398	/nfs/dbraw/zinc/64/73/98/650647398.db2.gz	KJBKCWKCDFVXDC-CQSZACIVSA-N	1	1	380.495	1.480	20	30		GDEDMO
O=C(NCC1([NH+]2CCSCC2)CCCC1)N[C@H]1CCCS(=O)(=O)C1	ZINC000329839123	645331762	/nfs/dbraw/zinc/33/17/62/645331762.db2.gz	MSUHMINBAYVDLC-AWEZNQCLSA-N	1	1	375.560	1.429	20	30		GDEDMO
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2(C#N)CC[NH+](C)CC2)c1	ZINC000917126136	660206758	/nfs/dbraw/zinc/20/67/58/660206758.db2.gz	OQMZMIWVFDXIIE-UHFFFAOYSA-N	1	1	384.889	1.308	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cc(C(=O)N(C)C)ccc2Cl)CC1	ZINC000921437592	660300331	/nfs/dbraw/zinc/30/03/31/660300331.db2.gz	BIWMXUAGMYJPQM-UHFFFAOYSA-N	1	1	383.901	1.418	20	30		GDEDMO
C=CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000467183874	647636070	/nfs/dbraw/zinc/63/60/70/647636070.db2.gz	APVTZUOKHAMDOO-ZDUSSCGKSA-N	1	1	384.274	1.502	20	30		GDEDMO
C[C@H]1CC[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000500040420	648097510	/nfs/dbraw/zinc/09/75/10/648097510.db2.gz	ZKMMZRSSCINNSG-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)C[C@@H]21	ZINC000583186424	652029091	/nfs/dbraw/zinc/02/90/91/652029091.db2.gz	YLZLDKAPSQNEHU-RISCZKNCSA-N	1	1	377.242	1.422	20	30		GDEDMO
N#Cc1c(NC(=O)CC[N@@H+]2CCC[C@@H]2CS(N)(=O)=O)sc2c1CCC2	ZINC000609620423	652852076	/nfs/dbraw/zinc/85/20/76/652852076.db2.gz	LKKAPMHKUPEUDD-LLVKDONJSA-N	1	1	382.511	1.190	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2cc3c(s2)CCN(C(C)=O)C3)CC1	ZINC000656900253	654068137	/nfs/dbraw/zinc/06/81/37/654068137.db2.gz	XLZJJHLBBSKJOR-UHFFFAOYSA-N	1	1	383.539	1.581	20	30		GDEDMO
C#C[C@H](C)[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000769978131	654494900	/nfs/dbraw/zinc/49/49/00/654494900.db2.gz	SRHNVHZWGRLVQJ-AWEZNQCLSA-N	1	1	383.901	1.126	20	30		GDEDMO
C#C[C@H](C)[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000769978131	654494903	/nfs/dbraw/zinc/49/49/03/654494903.db2.gz	SRHNVHZWGRLVQJ-AWEZNQCLSA-N	1	1	383.901	1.126	20	30		GDEDMO
COc1cc(C=NNC2=[NH+]C[C@@H](C)N2)cc(I)c1OC	ZINC000779791674	654767944	/nfs/dbraw/zinc/76/79/44/654767944.db2.gz	FLEZZGNEUGMMFM-MRVPVSSYSA-N	1	1	388.209	1.580	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cc(Br)c2c(c1)OCCO2	ZINC000730281349	654928056	/nfs/dbraw/zinc/92/80/56/654928056.db2.gz	USPSFMIHQQQWOV-AWEZNQCLSA-N	1	1	379.254	1.934	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cc(Br)c2c(c1)OCCO2	ZINC000730281349	654928057	/nfs/dbraw/zinc/92/80/57/654928057.db2.gz	USPSFMIHQQQWOV-AWEZNQCLSA-N	1	1	379.254	1.934	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)Cc1ccc(Br)c(F)c1	ZINC000831637901	654990440	/nfs/dbraw/zinc/99/04/40/654990440.db2.gz	WZRHRJLTRZMVEP-UHFFFAOYSA-N	1	1	377.279	1.963	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C	ZINC000807545776	655086105	/nfs/dbraw/zinc/08/61/05/655086105.db2.gz	KYIGYLDVCIPVOX-SWLSCSKDSA-N	1	1	380.286	1.648	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(OC)ccc1Br	ZINC000815082450	655286210	/nfs/dbraw/zinc/28/62/10/655286210.db2.gz	RLIMWQQICLTSNV-UHFFFAOYSA-N	1	1	375.288	1.691	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1ccc2ncc(I)n2c1	ZINC000818615214	655377528	/nfs/dbraw/zinc/37/75/28/655377528.db2.gz	CYXXJCYJMTYBNH-UHFFFAOYSA-N	1	1	396.232	1.624	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)c1ccc(OC)c(I)c1	ZINC000818615229	655377556	/nfs/dbraw/zinc/37/75/56/655377556.db2.gz	DSIRCHOKRUBEPG-UHFFFAOYSA-N	1	1	386.233	1.985	20	30		GDEDMO
C[C@H]1CN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC[N@@H+]1C	ZINC000843807411	655401226	/nfs/dbraw/zinc/40/12/26/655401226.db2.gz	YTXYUVZPUQUNQL-LBPRGKRZSA-N	1	1	377.286	1.919	20	30		GDEDMO
C[C@H]1CN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC[N@H+]1C	ZINC000843807411	655401227	/nfs/dbraw/zinc/40/12/27/655401227.db2.gz	YTXYUVZPUQUNQL-LBPRGKRZSA-N	1	1	377.286	1.919	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(CCC)[C@H]2CC[N@@H+](C)C2)s1	ZINC000824020954	655470591	/nfs/dbraw/zinc/47/05/91/655470591.db2.gz	DNYIUVNHSWFFQJ-AWEZNQCLSA-N	1	1	385.555	1.698	20	30		GDEDMO
CON=C(C(=O)N1CC[NH+](CCc2cccs2)CC1)c1csc(N)n1	ZINC000874161752	656446602	/nfs/dbraw/zinc/44/66/02/656446602.db2.gz	AWOCDYYVOWFEPH-UHFFFAOYSA-N	1	1	379.511	1.524	20	30		GDEDMO
CC(C)c1nn(C)c(Cl)c1C=NNC(=S)NCCC[NH+]1CCOCC1	ZINC000915942146	660181587	/nfs/dbraw/zinc/18/15/87/660181587.db2.gz	JBUARNGTPSFMJA-UHFFFAOYSA-N	1	1	386.953	1.717	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncnc(Cl)c1C#N)CCC2	ZINC001164812550	720215958	/nfs/dbraw/zinc/21/59/58/720215958.db2.gz	LEFNBUTZSSFDOW-UHFFFAOYSA-N	1	1	387.875	1.809	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3[nH]ccc4ncc(C#N)c3-4)C2)C1	ZINC001164720490	720275351	/nfs/dbraw/zinc/27/53/51/720275351.db2.gz	AAFAWZAVCIBHGN-HXUWFJFHSA-N	1	1	382.468	1.099	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3[nH]ccc4ncc(C#N)c3-4)C2)C1	ZINC001164720490	720275355	/nfs/dbraw/zinc/27/53/55/720275355.db2.gz	AAFAWZAVCIBHGN-HXUWFJFHSA-N	1	1	382.468	1.099	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1CC[N@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1	ZINC001164737148	720761186	/nfs/dbraw/zinc/76/11/86/720761186.db2.gz	ABCSADXDIWHSJY-HZPDHXFCSA-N	1	1	380.452	1.129	20	30		GDEDMO
N#Cc1c2c(cnc1N1CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C1)CCCC2	ZINC001164751201	720805220	/nfs/dbraw/zinc/80/52/20/720805220.db2.gz	XJMCIMHHTLBPSC-IAGOWNOFSA-N	1	1	376.464	1.964	20	30		GDEDMO
N#Cc1c(Cl)ncnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164740818	720818214	/nfs/dbraw/zinc/81/82/14/720818214.db2.gz	LIXMMGATXPPZIJ-ZMSDIMECSA-N	1	1	398.902	1.973	20	30		GDEDMO
COc1cc(C#N)nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1	ZINC001164739147	720831306	/nfs/dbraw/zinc/83/13/06/720831306.db2.gz	HGVNMQDFPJRPSN-YVWKXTFCSA-N	1	1	393.495	1.933	20	30		GDEDMO
Cc1cc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc(C#N)n1	ZINC001164748355	720833269	/nfs/dbraw/zinc/83/32/69/720833269.db2.gz	UIYSPYBLAXWCNW-KZNAEPCWSA-N	1	1	378.484	1.628	20	30		GDEDMO
N#CCc1cncc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1	ZINC001164744463	720842232	/nfs/dbraw/zinc/84/22/32/720842232.db2.gz	KDWLEVANGVXLTP-BHIYHBOVSA-N	1	1	378.484	1.514	20	30		GDEDMO
Cn1cc(CN2CC[C@@H]3CN(c4ncc5c(c4C#N)CCC[NH2+]C5)C[C@H]3C2)cn1	ZINC001164770412	721073191	/nfs/dbraw/zinc/07/31/91/721073191.db2.gz	PXOVWCYXHRKNAW-IEBWSBKVSA-N	1	1	391.523	1.681	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164878403	721141290	/nfs/dbraw/zinc/14/12/90/721141290.db2.gz	QAQHWLMXPNJETG-MOPGFXCFSA-N	1	1	393.491	1.872	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C1)CCOC2	ZINC001164875287	721171738	/nfs/dbraw/zinc/17/17/38/721171738.db2.gz	KTDXGVFOHQGTDF-VQTJNVASSA-N	1	1	391.475	1.901	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4ncc(C#N)cc4C#N)C3)O2)CC1	ZINC001164886170	721398381	/nfs/dbraw/zinc/39/83/81/721398381.db2.gz	DOYOTGOHEHWLOE-PZJWPPBQSA-N	1	1	380.496	1.590	20	30		GDEDMO
C=CCOC[C@H]1CCC[C@]12CN(c1ccnc(N3CC[NH+](C)CC3)n1)CCO2	ZINC001164978959	722169798	/nfs/dbraw/zinc/16/97/98/722169798.db2.gz	SMYFTQGUAKPEQF-NQIIRXRSSA-N	1	1	387.528	1.807	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2nc4c(cc2C#N)CCC4)CC3)CC1	ZINC001165002293	722237847	/nfs/dbraw/zinc/23/78/47/722237847.db2.gz	SYHSOYINXRTLTM-UHFFFAOYSA-N	1	1	389.507	1.589	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@@]1(C)CC[N@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573286996	946823222	/nfs/dbraw/zinc/82/32/22/946823222.db2.gz	JZBXTPIUIAUEFT-DJJJIMSYSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@@]1(C)CC[N@@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573286996	946823234	/nfs/dbraw/zinc/82/32/34/946823234.db2.gz	JZBXTPIUIAUEFT-DJJJIMSYSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#Cc1ccc(C(=O)N2CCC[C@H](N(C)c3cc[nH+]cc3-c3nn[nH]n3)C2)cc1	ZINC001573287243	946833056	/nfs/dbraw/zinc/83/30/56/946833056.db2.gz	GWQHOHFDYJECSQ-KRWDZBQOSA-N	1	1	387.447	1.984	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)s1)C2	ZINC001573564067	946987334	/nfs/dbraw/zinc/98/73/34/946987334.db2.gz	FGBRMZWXDDMPIS-SCLBCKFNSA-N	1	1	385.497	1.902	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2CC[C@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@@H]2C1	ZINC001573294619	946995111	/nfs/dbraw/zinc/99/51/11/946995111.db2.gz	DSMIZPOQBIRMQT-YUTCNCBUSA-N	1	1	375.864	1.778	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)[C@@H]1C	ZINC001573295511	947021006	/nfs/dbraw/zinc/02/10/06/947021006.db2.gz	SOHPVXKIOGDZMK-FCLVOEFKSA-N	1	1	396.495	1.927	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@H]1C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573568215	947069873	/nfs/dbraw/zinc/06/98/73/947069873.db2.gz	ZIPJMIFLTTVSEP-CJNGLKHVSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573568215	947069879	/nfs/dbraw/zinc/06/98/79/947069879.db2.gz	ZIPJMIFLTTVSEP-CJNGLKHVSA-N	1	1	385.447	1.978	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N(C)C[C@@H]1CC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573336745	947508539	/nfs/dbraw/zinc/50/85/39/947508539.db2.gz	QRPFHGVQQCEYEE-YJBOKZPZSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N(C)C[C@@H]1CC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573336745	947508547	/nfs/dbraw/zinc/50/85/47/947508547.db2.gz	QRPFHGVQQCEYEE-YJBOKZPZSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCOCC(=O)NC[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573337147	947513190	/nfs/dbraw/zinc/51/31/90/947513190.db2.gz	VELKBWJUOMHHRF-CQSZACIVSA-N	1	1	390.513	1.849	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1CC[C@@H](C)[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573337378	947515563	/nfs/dbraw/zinc/51/55/63/947515563.db2.gz	WSYHQZQXAGNZDE-CRAIPNDOSA-N	1	1	384.484	1.929	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@]1(C)CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573351186	947609902	/nfs/dbraw/zinc/60/99/02/947609902.db2.gz	NTPWIIICCHPQSV-QWQRMKEZSA-N	1	1	388.497	1.600	20	30		GDEDMO
C=CC[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000121516910	530957570	/nfs/dbraw/zinc/95/75/70/530957570.db2.gz	IRUIBMHPMMJSPM-UHFFFAOYSA-N	1	1	377.919	1.352	20	30		GDEDMO
C=CC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000121516910	530957575	/nfs/dbraw/zinc/95/75/75/530957575.db2.gz	IRUIBMHPMMJSPM-UHFFFAOYSA-N	1	1	377.919	1.352	20	30		GDEDMO
C[NH+]1CCN([C@@H](CNS(=O)(=O)CC2(C#N)CCC2)c2cccs2)CC1	ZINC000521318098	531243374	/nfs/dbraw/zinc/24/33/74/531243374.db2.gz	MOYJZRDTDGXNKP-HNNXBMFYSA-N	1	1	382.555	1.650	20	30		GDEDMO
N#C[C@H]1CN(S(=O)(=O)NC[C@H]2CCC[N@@H+](Cc3cccs3)C2)CCO1	ZINC000409592523	531258997	/nfs/dbraw/zinc/25/89/97/531258997.db2.gz	DIKILTIGFRXPRW-CABCVRRESA-N	1	1	384.527	1.019	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)ccc1Br	ZINC000292973775	531392999	/nfs/dbraw/zinc/39/29/99/531392999.db2.gz	GZCARQBPWGWOPE-NSHDSACASA-N	1	1	391.269	1.860	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)c(C)cc1OC	ZINC000293514830	531426037	/nfs/dbraw/zinc/42/60/37/531426037.db2.gz	YKWIIZWINWGUET-UHFFFAOYSA-N	1	1	396.285	1.776	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1	ZINC000293561905	531429315	/nfs/dbraw/zinc/42/93/15/531429315.db2.gz	CWLSZWQZCSXPEH-IAQYHMDHSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[C@](O)(CNC(=O)Nc1ccc(C#N)c(Br)c1)C[NH+]1CCOCC1	ZINC000487987237	531479998	/nfs/dbraw/zinc/47/99/98/531479998.db2.gz	WILAMXICIDDVJP-INIZCTEOSA-N	1	1	397.273	1.525	20	30		GDEDMO
CC[N@@H+](CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)C1CC1	ZINC000550811513	531528517	/nfs/dbraw/zinc/52/85/17/531528517.db2.gz	ZZLSKBPJBGOXHA-UHFFFAOYSA-N	1	1	379.258	1.860	20	30		GDEDMO
N#CCc1ccc(S(=O)(=O)NCCCC[N@@H+]2CCC[C@@H]2CO)c(Cl)c1	ZINC000451227482	531569506	/nfs/dbraw/zinc/56/95/06/531569506.db2.gz	LNCMVEUWUVKEDC-OAHLLOKOSA-N	1	1	385.917	1.921	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C[C@H]1C	ZINC000591412759	531721959	/nfs/dbraw/zinc/72/19/59/531721959.db2.gz	OWYYFINFNSZMPA-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)C[C@H]1C	ZINC000591412759	531721964	/nfs/dbraw/zinc/72/19/64/531721964.db2.gz	OWYYFINFNSZMPA-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[C@H](CC#N)N(C)S(=O)(=O)NC[C@@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000282326845	531739512	/nfs/dbraw/zinc/73/95/12/531739512.db2.gz	PGDQUOCXZMHQCL-NVXWUHKLSA-N	1	1	382.555	1.672	20	30		GDEDMO
C[C@H](CC#N)N(C)S(=O)(=O)NC[C@@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000282326845	531739515	/nfs/dbraw/zinc/73/95/15/531739515.db2.gz	PGDQUOCXZMHQCL-NVXWUHKLSA-N	1	1	382.555	1.672	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2CC[C@@H]3C[N@H+](C)C[C@@H]32)ccc(Br)c1C#N	ZINC000591874303	531742934	/nfs/dbraw/zinc/74/29/34/531742934.db2.gz	FNLQSFHUWVTAQM-ABAIWWIYSA-N	1	1	391.269	1.730	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2CC[C@@H]3C[N@H+](C)C[C@H]32)ccc(Br)c1C#N	ZINC000591874304	531743848	/nfs/dbraw/zinc/74/38/48/531743848.db2.gz	FNLQSFHUWVTAQM-IAQYHMDHSA-N	1	1	391.269	1.730	20	30		GDEDMO
C=CCOc1c(Cl)cc(C[NH2+][C@H]2CS(=O)(=O)C[C@H]2OC)cc1OC	ZINC000623564217	531815994	/nfs/dbraw/zinc/81/59/94/531815994.db2.gz	WEVQRAYRYKSAPL-DZGCQCFKSA-N	1	1	375.874	1.815	20	30		GDEDMO
C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)[C@H]1CCS(=O)(=O)C1	ZINC000298758532	531915671	/nfs/dbraw/zinc/91/56/71/531915671.db2.gz	OROXJCXXCMUWJD-LBPRGKRZSA-N	1	1	381.523	1.946	20	30		GDEDMO
C[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)[C@H]1CCS(=O)(=O)C1	ZINC000298758532	531915679	/nfs/dbraw/zinc/91/56/79/531915679.db2.gz	OROXJCXXCMUWJD-LBPRGKRZSA-N	1	1	381.523	1.946	20	30		GDEDMO
C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)[C@@H]1CCS(=O)(=O)C1	ZINC000298758522	531915940	/nfs/dbraw/zinc/91/59/40/531915940.db2.gz	OROXJCXXCMUWJD-GFCCVEGCSA-N	1	1	381.523	1.946	20	30		GDEDMO
C[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)[C@@H]1CCS(=O)(=O)C1	ZINC000298758522	531915947	/nfs/dbraw/zinc/91/59/47/531915947.db2.gz	OROXJCXXCMUWJD-GFCCVEGCSA-N	1	1	381.523	1.946	20	30		GDEDMO
C#CCC[NH+]1CCN(CC(=O)Nc2ccccc2I)CC1	ZINC000272006917	532071144	/nfs/dbraw/zinc/07/11/44/532071144.db2.gz	JGIFHXVHTVHMKA-UHFFFAOYSA-N	1	1	397.260	1.871	20	30		GDEDMO
N#Cc1ccsc1NC(=O)CC[N@@H+]1CCCN(S(=O)(=O)C2CC2)CC1	ZINC000374839218	532139296	/nfs/dbraw/zinc/13/92/96/532139296.db2.gz	HYOZZWATRJKGIT-UHFFFAOYSA-N	1	1	382.511	1.448	20	30		GDEDMO
N#Cc1ccsc1NC(=O)CC[N@H+]1CCCN(S(=O)(=O)C2CC2)CC1	ZINC000374839218	532139303	/nfs/dbraw/zinc/13/93/03/532139303.db2.gz	HYOZZWATRJKGIT-UHFFFAOYSA-N	1	1	382.511	1.448	20	30		GDEDMO
CS[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1[NH+]1CCCC1	ZINC000331517944	532147248	/nfs/dbraw/zinc/14/72/48/532147248.db2.gz	JBWJAOTYANFOQZ-ROUUACIJSA-N	1	1	379.551	1.844	20	30		GDEDMO
C[N@H+]1C[C@@H]2CCCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@@H]2C1	ZINC000425813990	532155796	/nfs/dbraw/zinc/15/57/96/532155796.db2.gz	AYKDTELCHPUPFD-SWLSCSKDSA-N	1	1	391.269	1.812	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)N2CCC[N@H+]3CCC[C@H]3C2)cc1Br	ZINC000376674523	532224119	/nfs/dbraw/zinc/22/41/19/532224119.db2.gz	TVRGKLLZZUYYMM-AWEZNQCLSA-N	1	1	391.269	1.956	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)CCCC(=O)Nc2ccccc2-c2nn[nH]n2)CC1	ZINC000819697780	607365167	/nfs/dbraw/zinc/36/51/67/607365167.db2.gz	KQZXOOMEPGVZQB-UHFFFAOYSA-N	1	1	395.467	1.143	20	30		GDEDMO
N#Cc1ccccc1CN1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C[C@@H](O)C1	ZINC000826387252	607959085	/nfs/dbraw/zinc/95/90/85/607959085.db2.gz	MIGNPCCKSOFXRU-IBGZPJMESA-N	1	1	389.463	1.417	20	30		GDEDMO
C#CCCOc1ccc(C[NH+]2CCN(c3cc(-c4nn[nH]n4)ccn3)CC2)cc1	ZINC000823846020	608512794	/nfs/dbraw/zinc/51/27/94/608512794.db2.gz	XPIZVJKHOQARQN-UHFFFAOYSA-N	1	1	389.463	1.986	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)CC2)cc1	ZINC000826385004	609192591	/nfs/dbraw/zinc/19/25/91/609192591.db2.gz	SWGLSOPXIDEDDD-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)CC2)cc1	ZINC000826385004	609192593	/nfs/dbraw/zinc/19/25/93/609192593.db2.gz	SWGLSOPXIDEDDD-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2cccc(Br)c2C#N)[C@@H](C)C[N@@H+]1CCO	ZINC000416306829	645902138	/nfs/dbraw/zinc/90/21/38/645902138.db2.gz	KDJQTLRIFUJLKY-OLZOCXBDSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2cccc(Br)c2C#N)[C@@H](C)C[N@H+]1CCO	ZINC000416306829	645902141	/nfs/dbraw/zinc/90/21/41/645902141.db2.gz	KDJQTLRIFUJLKY-OLZOCXBDSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(S(=O)(=O)c3cc(Br)cc(C#N)c3)C[C@@H]2C1	ZINC000916664148	660198335	/nfs/dbraw/zinc/19/83/35/660198335.db2.gz	RFWFPXYBBACHLH-OLZOCXBDSA-N	1	1	384.299	1.893	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2ccc(C#N)c(Br)c2)C[C@H](C)[N@H+]1CCO	ZINC000456226388	647398257	/nfs/dbraw/zinc/39/82/57/647398257.db2.gz	OFKJBFCKHBUGOL-BETUJISGSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2ccc(C#N)c(Br)c2)C[C@H](C)[N@@H+]1CCO	ZINC000456226388	647398264	/nfs/dbraw/zinc/39/82/64/647398264.db2.gz	OFKJBFCKHBUGOL-BETUJISGSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[N@H+]1CC[C@]2(CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)C2)C1	ZINC000577422190	651728592	/nfs/dbraw/zinc/72/85/92/651728592.db2.gz	UHEHGSWXNCVODI-KRWDZBQOSA-N	1	1	391.269	1.813	20	30		GDEDMO
C[N@@H+](CCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1)C1CC1	ZINC000592752673	652201533	/nfs/dbraw/zinc/20/15/33/652201533.db2.gz	AFXWQGZXOBMILJ-UHFFFAOYSA-N	1	1	377.286	1.967	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N(CCO)Cc1cc(Br)cs1	ZINC000838623744	655221013	/nfs/dbraw/zinc/22/10/13/655221013.db2.gz	KJSXLUONSNIADI-UHFFFAOYSA-N	1	1	388.331	1.970	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](C)C[C@H](O)c2cccc(Br)c2)CC1	ZINC000839645006	655259826	/nfs/dbraw/zinc/25/98/26/655259826.db2.gz	ZWDVXSPXWHPLSO-KRWDZBQOSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)C[C@H](O)c2cccc(Br)c2)CC1	ZINC000839645006	655259830	/nfs/dbraw/zinc/25/98/30/655259830.db2.gz	ZWDVXSPXWHPLSO-KRWDZBQOSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1sccc1S(=O)(=O)N1CCCCC1	ZINC000818584648	655376740	/nfs/dbraw/zinc/37/67/40/655376740.db2.gz	SYPYYYKKSDTUTO-UHFFFAOYSA-N	1	1	383.539	1.608	20	30		GDEDMO
N#Cc1ccc(C[NH+]2CCN(CCn3cnc(Br)n3)CC2)cc1	ZINC000821347331	655426965	/nfs/dbraw/zinc/42/69/65/655426965.db2.gz	DQBDEBYGSBBTRW-UHFFFAOYSA-N	1	1	375.274	1.730	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@H+](CC)C[C@H]2CC)s1	ZINC000823391492	655462001	/nfs/dbraw/zinc/46/20/01/655462001.db2.gz	WYUZJTZOOKGSGL-CQSZACIVSA-N	1	1	385.555	1.698	20	30		GDEDMO
C#C[C@H]1CCC[N@@H+](CC(=O)NCC(=O)Nc2ccccc2Br)C1	ZINC000847030816	655464728	/nfs/dbraw/zinc/46/47/28/655464728.db2.gz	NUUPMPKFMFVLEY-ZDUSSCGKSA-N	1	1	378.270	1.849	20	30		GDEDMO
C#C[C@H]1CCC[N@H+](CC(=O)NCC(=O)Nc2ccccc2Br)C1	ZINC000847030816	655464730	/nfs/dbraw/zinc/46/47/30/655464730.db2.gz	NUUPMPKFMFVLEY-ZDUSSCGKSA-N	1	1	378.270	1.849	20	30		GDEDMO
C#CC[C@@H](COC)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000862194877	655841260	/nfs/dbraw/zinc/84/12/60/655841260.db2.gz	IGUFDZVKXICBLL-AWEZNQCLSA-N	1	1	396.285	1.604	20	30		GDEDMO
CN(CC[NH+]1CC2(C1)CCOCC2)S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000867858842	656126625	/nfs/dbraw/zinc/12/66/25/656126625.db2.gz	DKCHFDOXBGRVMP-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@@H+]2CCC[C@H](C)C2)s1	ZINC000874040807	656438318	/nfs/dbraw/zinc/43/83/18/656438318.db2.gz	GLXBDKFZSXPECA-AWEZNQCLSA-N	1	1	385.555	1.603	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@H+]3CCC[C@H]3C2)s1	ZINC000874071640	656440449	/nfs/dbraw/zinc/44/04/49/656440449.db2.gz	KYPFKKOKGADBRT-KGLIPLIRSA-N	1	1	383.539	1.498	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@H+](C)C2CCCC2)s1	ZINC000874386429	656467088	/nfs/dbraw/zinc/46/70/88/656467088.db2.gz	AHTTVXTZQOWJFC-UHFFFAOYSA-N	1	1	385.555	1.746	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)C[C@@](O)(c2nc(C)cs2)C(F)(F)F)C1	ZINC000923584125	656572393	/nfs/dbraw/zinc/57/23/93/656572393.db2.gz	USDMJMRAPRPMEC-IUODEOHRSA-N	1	1	375.416	1.805	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)C[C@@](O)(c2nc(C)cs2)C(F)(F)F)C1	ZINC000923584125	656572396	/nfs/dbraw/zinc/57/23/96/656572396.db2.gz	USDMJMRAPRPMEC-IUODEOHRSA-N	1	1	375.416	1.805	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000923594355	656573744	/nfs/dbraw/zinc/57/37/44/656573744.db2.gz	JHPSBUXFZOLKPW-OAHLLOKOSA-N	1	1	383.901	1.174	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000923594355	656573747	/nfs/dbraw/zinc/57/37/47/656573747.db2.gz	JHPSBUXFZOLKPW-OAHLLOKOSA-N	1	1	383.901	1.174	20	30		GDEDMO
C[N@@H+](CCNC(=O)Nc1ccc(C#N)c(Br)c1)CCOCCO	ZINC000879542332	656804488	/nfs/dbraw/zinc/80/44/88/656804488.db2.gz	XCJHYFOHIXOKRG-UHFFFAOYSA-N	1	1	385.262	1.383	20	30		GDEDMO
N#Cc1nc(NC(=O)N2CC[C@@H]3[C@@H]2CCC[N@@H+]3CCO)ccc1Br	ZINC000932158590	657153765	/nfs/dbraw/zinc/15/37/65/657153765.db2.gz	LSMFUTKMNXVLEH-KGLIPLIRSA-N	1	1	394.273	1.779	20	30		GDEDMO
CCCCCCCS(=O)(=O)N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1	ZINC000882799471	657233358	/nfs/dbraw/zinc/23/33/58/657233358.db2.gz	DXXAYKDUKPSLFT-GOSISDBHSA-N	1	1	375.579	1.673	20	30		GDEDMO
CCCCCCCS(=O)(=O)N[C@@H]1CCC[N@@H+](CCN2CCOCC2)C1	ZINC000882799471	657233361	/nfs/dbraw/zinc/23/33/61/657233361.db2.gz	DXXAYKDUKPSLFT-GOSISDBHSA-N	1	1	375.579	1.673	20	30		GDEDMO
O=C1CC[C@H]([N@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(=O)N1	ZINC000932949139	657233902	/nfs/dbraw/zinc/23/39/02/657233902.db2.gz	OFOSCTIPTSFSBZ-XVMARJQXSA-N	1	1	380.235	1.894	20	30		GDEDMO
C[C@@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@@H]1C[N@@H+](C)CCN1C	ZINC000896533973	658786059	/nfs/dbraw/zinc/78/60/59/658786059.db2.gz	QYYSIRMHVPIQKP-WBMJQRKESA-N	1	1	379.302	1.614	20	30		GDEDMO
C[C@@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@@H]1CN(C)CC[N@@H+]1C	ZINC000896533973	658786065	/nfs/dbraw/zinc/78/60/65/658786065.db2.gz	QYYSIRMHVPIQKP-WBMJQRKESA-N	1	1	379.302	1.614	20	30		GDEDMO
C[C@@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@@H]1CN(C)CC[N@H+]1C	ZINC000896533973	658786069	/nfs/dbraw/zinc/78/60/69/658786069.db2.gz	QYYSIRMHVPIQKP-WBMJQRKESA-N	1	1	379.302	1.614	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1	ZINC000906886950	659609531	/nfs/dbraw/zinc/60/95/31/659609531.db2.gz	GBZRLPALBBKLAP-OLZOCXBDSA-N	1	1	377.491	1.914	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000906886950	659609534	/nfs/dbraw/zinc/60/95/34/659609534.db2.gz	GBZRLPALBBKLAP-OLZOCXBDSA-N	1	1	377.491	1.914	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[N@H+](CC)C[C@H]2C)s1	ZINC000910271268	659966989	/nfs/dbraw/zinc/96/69/89/659966989.db2.gz	NRPLNPRWUSGXAT-CQSZACIVSA-N	1	1	385.555	1.698	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ccc4c(C#N)c[nH]c4n3)C2)C1	ZINC001164717564	720257318	/nfs/dbraw/zinc/25/73/18/720257318.db2.gz	BDPKNRAWOYWVLB-FQEVSTJZSA-N	1	1	382.468	1.099	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ccc4c(C#N)c[nH]c4n3)C2)C1	ZINC001164717564	720257327	/nfs/dbraw/zinc/25/73/27/720257327.db2.gz	BDPKNRAWOYWVLB-FQEVSTJZSA-N	1	1	382.468	1.099	20	30		GDEDMO
N#Cc1c2c(cnc1N1CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C1)CCCC2	ZINC001164751205	720805355	/nfs/dbraw/zinc/80/53/55/720805355.db2.gz	XJMCIMHHTLBPSC-SJORKVTESA-N	1	1	376.464	1.964	20	30		GDEDMO
N#Cc1cc(Cl)nnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164741283	720819138	/nfs/dbraw/zinc/81/91/38/720819138.db2.gz	NCLPMWOWGMCBJF-GVDBMIGSSA-N	1	1	398.902	1.973	20	30		GDEDMO
C[N@@H+](Cc1ccccc1-c1nn[nH]n1)[C@@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)C1	ZINC001571298796	946230829	/nfs/dbraw/zinc/23/08/29/946230829.db2.gz	KNQRUHJLCYOUJN-QGZVFWFLSA-N	1	1	390.451	1.803	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCC[C@@H](C)Nc1snc(C)c1-c1nn[nH]n1	ZINC001573285021	946766329	/nfs/dbraw/zinc/76/63/29/946766329.db2.gz	BVDOVOUPJLJXJZ-YPMHNXCESA-N	1	1	388.501	1.036	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCC[C@@H](C)Nc1snc(C)c1-c1nn[nH]n1	ZINC001573285021	946766335	/nfs/dbraw/zinc/76/63/35/946766335.db2.gz	BVDOVOUPJLJXJZ-YPMHNXCESA-N	1	1	388.501	1.036	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1	ZINC001573286499	946809843	/nfs/dbraw/zinc/80/98/43/946809843.db2.gz	CPNDZZVJABDWDX-YJBOKZPZSA-N	1	1	382.468	1.376	20	30		GDEDMO
C#Cc1ccc(C(=O)NCC[N@H+](C)Cc2ccc(OC)c(-c3nn[nH]n3)c2)nc1	ZINC001573286921	946822727	/nfs/dbraw/zinc/82/27/27/946822727.db2.gz	COOIXWRGXTUIQX-UHFFFAOYSA-N	1	1	391.435	1.113	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC(N(CC2CC2)c2cc[nH+]cc2-c2nn[nH]n2)CC1	ZINC001573565410	947008347	/nfs/dbraw/zinc/00/83/47/947008347.db2.gz	QWAWSBOEJFTKOW-CYBMUJFWSA-N	1	1	380.456	1.629	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1cccc(-c3nn[nH]n3)c1)C2	ZINC001573566711	947028900	/nfs/dbraw/zinc/02/89/00/947028900.db2.gz	FWDAVCUJNSYEBK-YWZLYKJASA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@]2(CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)C1	ZINC001573568095	947064822	/nfs/dbraw/zinc/06/48/22/947064822.db2.gz	XRTIIELDNHNGCD-MGPUTAFESA-N	1	1	379.468	1.841	20	30		GDEDMO
C=C(C)[C@H](CC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2c1cc[nH+]cc1-c1nn[nH]n1)OCC	ZINC001573299590	947097224	/nfs/dbraw/zinc/09/72/24/947097224.db2.gz	KHOHAOLZQRWRJC-KCMWZYNZSA-N	1	1	397.483	1.859	20	30		GDEDMO
C[C@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573575670	947142016	/nfs/dbraw/zinc/14/20/16/947142016.db2.gz	ZGOUDRRYPCHJDX-JZIBPQBNSA-N	1	1	383.431	1.777	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@]1(C)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573575892	947145958	/nfs/dbraw/zinc/14/59/58/947145958.db2.gz	BLPJKZZZOZYVRU-DJJJIMSYSA-N	1	1	385.447	1.884	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2-c2nn[nH]n2)CCC1(F)F	ZINC001573582386	947191255	/nfs/dbraw/zinc/19/12/55/947191255.db2.gz	DFUGVGZAWWGKPC-JSGCOSHPSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N(CC[N@@H+](C)Cc1ccccc1-c1nn[nH]n1)C(C)C	ZINC001573310228	947217773	/nfs/dbraw/zinc/21/77/73/947217773.db2.gz	VJFOQIGEEJOXLT-HXUWFJFHSA-N	1	1	386.500	1.863	20	30		GDEDMO
C=CCCOCC(=O)NC[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573337146	947513554	/nfs/dbraw/zinc/51/35/54/947513554.db2.gz	VELKBWJUOMHHRF-AWEZNQCLSA-N	1	1	390.513	1.849	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N(C)CC[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573351026	947606580	/nfs/dbraw/zinc/60/65/80/947606580.db2.gz	NIWLLQFZDDLTNT-WBVHZDCISA-N	1	1	388.447	1.487	20	30		GDEDMO
C[C@H](CN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1cc(F)ccc1C#N	ZINC001574747655	950413667	/nfs/dbraw/zinc/41/36/67/950413667.db2.gz	UVOJLZRLLYJYPC-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H]1CC[N@H+](Cc2ccccc2)C[C@H]1Nc1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001576215943	950718019	/nfs/dbraw/zinc/71/80/19/950718019.db2.gz	WWHBHCYBUZWHNC-XJKSGUPXSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1Nc1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001576215943	950718038	/nfs/dbraw/zinc/71/80/38/950718038.db2.gz	WWHBHCYBUZWHNC-XJKSGUPXSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1F)C2	ZINC001571230347	953176365	/nfs/dbraw/zinc/17/63/65/953176365.db2.gz	VWDSCUQUFIXNKO-ZDUSSCGKSA-N	1	1	383.431	1.590	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cccc(I)c1	ZINC000293217865	531409451	/nfs/dbraw/zinc/40/94/51/531409451.db2.gz	BMNSUDDLUQJBLO-UHFFFAOYSA-N	1	1	399.232	1.301	20	30		GDEDMO
N#CCCN(CCC#N)C(=O)C[N@@H+](CCO)Cc1cccc(Br)c1	ZINC000488253074	531484999	/nfs/dbraw/zinc/48/49/99/531484999.db2.gz	PHKFVOSAXNUDSF-UHFFFAOYSA-N	1	1	393.285	1.899	20	30		GDEDMO
N#CCCN(CCC#N)C(=O)C[N@H+](CCO)Cc1cccc(Br)c1	ZINC000488253074	531485001	/nfs/dbraw/zinc/48/50/01/531485001.db2.gz	PHKFVOSAXNUDSF-UHFFFAOYSA-N	1	1	393.285	1.899	20	30		GDEDMO
C[NH+]1CCN(C(=O)[C@H]2CCCN2c2ncc(Br)cc2C#N)CC1	ZINC000450269781	531491071	/nfs/dbraw/zinc/49/10/71/531491071.db2.gz	OFAFRQUJUIUCPE-CQSZACIVSA-N	1	1	378.274	1.459	20	30		GDEDMO
COC(=O)[C@H]1CN(C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@@H+](C)C1	ZINC000417100519	531753431	/nfs/dbraw/zinc/75/34/31/531753431.db2.gz	FUAAOXUQKQWBNB-GFCCVEGCSA-N	1	1	395.257	1.889	20	30		GDEDMO
Cc1[nH+]ccn1CCCNC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419661022	531949488	/nfs/dbraw/zinc/94/94/88/531949488.db2.gz	LYMPFLHUIDBODI-UHFFFAOYSA-N	1	1	390.241	1.971	20	30		GDEDMO
COc1nc(N2CC[NH+](C[C@@H](O)CC(C)(C)C#N)CC2)ncc1Br	ZINC000598593667	531987149	/nfs/dbraw/zinc/98/71/49/531987149.db2.gz	VCLOBUWLDKDOLX-LBPRGKRZSA-N	1	1	398.305	1.670	20	30		GDEDMO
COc1cc(C[N@H+](C)CCCc2[nH]nc(N)c2C#N)c(Br)cn1	ZINC000598600705	531988507	/nfs/dbraw/zinc/98/85/07/531988507.db2.gz	WVWJDOBLNUTLPE-UHFFFAOYSA-N	1	1	379.262	2.094	20	30		GDEDMO
COc1cc(C[N@@H+](C)CCCc2[nH]nc(N)c2C#N)c(Br)cn1	ZINC000598600705	531988515	/nfs/dbraw/zinc/98/85/15/531988515.db2.gz	WVWJDOBLNUTLPE-UHFFFAOYSA-N	1	1	379.262	2.094	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)cc1Cl	ZINC000608867360	532106048	/nfs/dbraw/zinc/10/60/48/532106048.db2.gz	QEKGGHVEVAIJQN-ZDUSSCGKSA-N	1	1	384.889	1.077	20	30		GDEDMO
C[NH+](C)[C@]1(CNC(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)CCSC1	ZINC000329796769	532109531	/nfs/dbraw/zinc/10/95/31/532109531.db2.gz	HBKLYLONRQAMRV-INIZCTEOSA-N	1	1	389.587	1.771	20	30		GDEDMO
COc1ccc(C[NH+]2CCN(c3cc(C#N)ccn3)CC2)cc1-c1nn[nH]n1	ZINC000826195422	607485013	/nfs/dbraw/zinc/48/50/13/607485013.db2.gz	TWMKDBLLLPSWFM-UHFFFAOYSA-N	1	1	376.424	1.464	20	30		GDEDMO
C[NH+]1CCN(C(=O)CC2CC[NH+]([C@H](C(=O)[O-])c3cccc(C#N)c3)CC2)CC1	ZINC000830946732	601317639	/nfs/dbraw/zinc/31/76/39/601317639.db2.gz	VQFVXILCVHTPJH-FQEVSTJZSA-N	1	1	384.480	1.560	20	30		GDEDMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCOc1cccc(-c2nn[nH]n2)c1	ZINC000820803659	606781866	/nfs/dbraw/zinc/78/18/66/606781866.db2.gz	DSMDICYIJUBGQY-CQSZACIVSA-N	1	1	391.439	1.118	20	30		GDEDMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@H+]1CCOc1cccc(-c2nn[nH]n2)c1	ZINC000820803659	606781867	/nfs/dbraw/zinc/78/18/67/606781867.db2.gz	DSMDICYIJUBGQY-CQSZACIVSA-N	1	1	391.439	1.118	20	30		GDEDMO
COCCC[N@@H+](CCC(=O)Nc1sccc1C#N)[C@@H]1CCS(=O)(=O)C1	ZINC000533520652	650055915	/nfs/dbraw/zinc/05/59/15/650055915.db2.gz	MPUCYLGNYDZFDJ-CQSZACIVSA-N	1	1	385.511	1.474	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)C[C@@H](O)c1cccc(Br)c1	ZINC000298551294	645223565	/nfs/dbraw/zinc/22/35/65/645223565.db2.gz	YTHNTKBOYJASPJ-BXUZGUMPSA-N	1	1	384.274	1.815	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@@H](O)c1cccc(Br)c1	ZINC000298551294	645223573	/nfs/dbraw/zinc/22/35/73/645223573.db2.gz	YTHNTKBOYJASPJ-BXUZGUMPSA-N	1	1	384.274	1.815	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)cnc1Cl	ZINC000328252791	645271330	/nfs/dbraw/zinc/27/13/30/645271330.db2.gz	JNXVVDBNPIUMMR-UHFFFAOYSA-N	1	1	380.695	1.731	20	30		GDEDMO
C[C@H](CS(C)(=O)=O)N(C)C(=O)NCC1([NH+]2CCSCC2)CCCC1	ZINC000330735506	645405848	/nfs/dbraw/zinc/40/58/48/645405848.db2.gz	LOBAMHWIYDHGKD-CQSZACIVSA-N	1	1	377.576	1.627	20	30		GDEDMO
O=C(NC[C@H]1CCCC[N@@H+]1CCO)c1cncc(I)c1	ZINC000331312857	645496954	/nfs/dbraw/zinc/49/69/54/645496954.db2.gz	IABINUQOSQODOP-CYBMUJFWSA-N	1	1	389.237	1.838	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(S(=O)(=O)c3cc(Br)ccc3C#N)C[C@@H]2C1	ZINC000916661820	660198295	/nfs/dbraw/zinc/19/82/95/660198295.db2.gz	GBRSDNGRPLSZHX-OLZOCXBDSA-N	1	1	384.299	1.893	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cn2cc(Cl)ccc2n1	ZINC000920362420	660270676	/nfs/dbraw/zinc/27/06/76/660270676.db2.gz	BKENMGLMYIACKW-UHFFFAOYSA-N	1	1	380.905	1.508	20	30		GDEDMO
CC[N@H+]1C[C@@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccsc3C#N)C2)[C@H]1C(C)C	ZINC000920303902	660269856	/nfs/dbraw/zinc/26/98/56/660269856.db2.gz	TXTKGKDZHCVAFN-BQGCOEIASA-N	1	1	383.539	1.768	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)ccc1Br	ZINC000590226350	652126439	/nfs/dbraw/zinc/12/64/39/652126439.db2.gz	JMNCBANKDZUIFC-AWEZNQCLSA-N	1	1	391.269	1.860	20	30		GDEDMO
CCN(C(=O)C(=O)Nc1cccc(C#N)c1Br)[C@H]1CC[N@@H+](C)C1	ZINC000595109699	652393008	/nfs/dbraw/zinc/39/30/08/652393008.db2.gz	FMLQNIXCPBGHDO-LBPRGKRZSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1ccc(Cn2cc(C[N@H+]3CCC[C@H]3CO)nn2)c(Br)c1	ZINC000603243123	652688436	/nfs/dbraw/zinc/68/84/36/652688436.db2.gz	IUSLTZZXWRVOKO-HNNXBMFYSA-N	1	1	376.258	1.917	20	30		GDEDMO
N#Cc1ccc(Cn2cc(C[N@@H+]3CCC[C@H]3CO)nn2)c(Br)c1	ZINC000603243123	652688439	/nfs/dbraw/zinc/68/84/39/652688439.db2.gz	IUSLTZZXWRVOKO-HNNXBMFYSA-N	1	1	376.258	1.917	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)Cc2ncsc2Br)CC1	ZINC000631909256	653266737	/nfs/dbraw/zinc/26/67/37/653266737.db2.gz	ZGUMREURMCQJCR-UHFFFAOYSA-N	1	1	380.333	1.975	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1ccc(Br)cn1	ZINC000733746451	654521388	/nfs/dbraw/zinc/52/13/88/654521388.db2.gz	PBTRBZXDNIAGGT-UHFFFAOYSA-N	1	1	386.319	1.364	20	30		GDEDMO
COc1cc(C=NNC2=[NH+]C[C@H](C)N2)cc(I)c1OC	ZINC000779791685	654767848	/nfs/dbraw/zinc/76/78/48/654767848.db2.gz	FLEZZGNEUGMMFM-QMMMGPOBSA-N	1	1	388.209	1.580	20	30		GDEDMO
C=CCN1CCC([NH2+]Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)CC1	ZINC000730018927	654923306	/nfs/dbraw/zinc/92/33/06/654923306.db2.gz	CDGYMDMYEFZGTO-HNNXBMFYSA-N	1	1	386.949	1.945	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H](C(CC)CC)[NH+]1CCOCC1	ZINC000786599236	654945067	/nfs/dbraw/zinc/94/50/67/654945067.db2.gz	PSZIAYDTECOUFA-AWEZNQCLSA-N	1	1	390.322	1.264	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCc1ccc(-n2cc[nH+]c2C)nc1	ZINC000787480264	654966332	/nfs/dbraw/zinc/96/63/32/654966332.db2.gz	YVOJOBLYRHOQTQ-UHFFFAOYSA-N	1	1	378.230	1.217	20	30		GDEDMO
CNC(=O)[C@H](C)Oc1ccc(Br)cc1C=NN1CC[NH+](C)CC1	ZINC000834915778	655082611	/nfs/dbraw/zinc/08/26/11/655082611.db2.gz	MFUIXZWISGDIFJ-LBPRGKRZSA-N	1	1	383.290	1.544	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Cl)ccc1CS(C)(=O)=O	ZINC000815082526	655286299	/nfs/dbraw/zinc/28/62/99/655286299.db2.gz	WJLLSYSNMLJKPL-UHFFFAOYSA-N	1	1	392.930	1.118	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Cl)ccc1CS(C)(=O)=O	ZINC000815082526	655286300	/nfs/dbraw/zinc/28/63/00/655286300.db2.gz	WJLLSYSNMLJKPL-UHFFFAOYSA-N	1	1	392.930	1.118	20	30		GDEDMO
CCCC[C@@H](ON=C(C)C)C(=O)N(CC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1	ZINC000768238289	655317368	/nfs/dbraw/zinc/31/73/68/655317368.db2.gz	QSUBCEDCWLQLOX-HZPDHXFCSA-N	1	1	375.535	1.535	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@H+](CC)C[C@@H]2CC)s1	ZINC000823391491	655461969	/nfs/dbraw/zinc/46/19/69/655461969.db2.gz	WYUZJTZOOKGSGL-AWEZNQCLSA-N	1	1	385.555	1.698	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@@H+](C)[C@@H](C(C)C)C2)s1	ZINC000827499925	655512358	/nfs/dbraw/zinc/51/23/58/655512358.db2.gz	QGGFZJLSWKGFBO-OAHLLOKOSA-N	1	1	385.555	1.554	20	30		GDEDMO
C#CCOCC[NH+]1CCN(CC(=O)Nc2ccc(Br)cc2)CC1	ZINC000851816686	655596661	/nfs/dbraw/zinc/59/66/61/655596661.db2.gz	VBSDZZSWBSVTJJ-UHFFFAOYSA-N	1	1	380.286	1.655	20	30		GDEDMO
C#CCNC(=O)CC[N@@H+]1CC[C@@]2(C)[C@@H](C1)C2(Br)Br	ZINC000852334798	655612622	/nfs/dbraw/zinc/61/26/22/655612622.db2.gz	AQCHJPPZROHRKX-PWSUYJOCSA-N	1	1	378.108	1.954	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cccnc1Br	ZINC000872330163	656322867	/nfs/dbraw/zinc/32/28/67/656322867.db2.gz	IFFFLAHTWKWBLN-UHFFFAOYSA-N	1	1	386.319	1.364	20	30		GDEDMO
O=S(=O)(NC1CC1)c1ccc(N=NC2CCC[N@@H+]3CCSC[C@@H]23)nc1	ZINC000872342042	656323360	/nfs/dbraw/zinc/32/33/60/656323360.db2.gz	GHWZHHCAKOVXFZ-HNNXBMFYSA-N	1	1	381.527	1.501	20	30		GDEDMO
O=S(=O)(NC1CC1)c1ccc(N=NC2CCC[N@H+]3CCSC[C@@H]23)nc1	ZINC000872342042	656323363	/nfs/dbraw/zinc/32/33/63/656323363.db2.gz	GHWZHHCAKOVXFZ-HNNXBMFYSA-N	1	1	381.527	1.501	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)CC[C@@H]21	ZINC000874175398	656448919	/nfs/dbraw/zinc/44/89/19/656448919.db2.gz	ODQWRGGVCDAVPC-DOMZBBRYSA-N	1	1	391.269	1.812	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H]3[C@@H]2CCC[N@@H+]3C)s1	ZINC000874821458	656489226	/nfs/dbraw/zinc/48/92/26/656489226.db2.gz	PGUGHCAMIWKYKF-CABCVRRESA-N	1	1	383.539	1.450	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C	ZINC000875633714	656551723	/nfs/dbraw/zinc/55/17/23/656551723.db2.gz	RCRQHJDQQJBLDI-XJKSGUPXSA-N	1	1	394.313	1.896	20	30		GDEDMO
C[C@@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@H]1C[N@@H+](C)CCN1C	ZINC000896532665	658785372	/nfs/dbraw/zinc/78/53/72/658785372.db2.gz	CQBFNPXXMYZXFL-MLGOLLRUSA-N	1	1	395.301	1.450	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NCC[N@@H+]1CCC2(C1)OCCO2	ZINC000899064528	658981498	/nfs/dbraw/zinc/98/14/98/658981498.db2.gz	YTEPLXOTEBVXCH-UHFFFAOYSA-N	1	1	394.269	1.428	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NCC[N@H+]1CCC2(C1)OCCO2	ZINC000899064528	658981500	/nfs/dbraw/zinc/98/15/00/658981500.db2.gz	YTEPLXOTEBVXCH-UHFFFAOYSA-N	1	1	394.269	1.428	20	30		GDEDMO
CN1C(=O)C[C@@H]([N@@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1=O	ZINC000899246949	658998441	/nfs/dbraw/zinc/99/84/41/658998441.db2.gz	DAPJBXFOGXNCSP-DSYKOEDSSA-N	1	1	380.235	1.847	20	30		GDEDMO
CN1C(=O)C[C@@H]([N@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1=O	ZINC000899246949	658998449	/nfs/dbraw/zinc/99/84/49/658998449.db2.gz	DAPJBXFOGXNCSP-DSYKOEDSSA-N	1	1	380.235	1.847	20	30		GDEDMO
C[N@@H+]1CCO[C@@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)C1	ZINC001055296787	677679895	/nfs/dbraw/zinc/67/98/95/677679895.db2.gz	YTMBXSGJVITTSO-WISYIIOYSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)C1	ZINC001055296787	677679896	/nfs/dbraw/zinc/67/98/96/677679896.db2.gz	YTMBXSGJVITTSO-WISYIIOYSA-N	1	1	381.889	1.225	20	30		GDEDMO
C=C(Br)C[NH2+][C@@H]1CN(C(=O)[C@]23C[C@H]2CCC3)C[C@@H]1n1ccnn1	ZINC001070237938	677680278	/nfs/dbraw/zinc/68/02/78/677680278.db2.gz	URXJUQQISCABAE-HGTKMLMNSA-N	1	1	380.290	1.718	20	30		GDEDMO
CNC(=O)C[N@H+]1CCCC12CCN(c1nc(SC)nc(Cl)c1C#N)CC2	ZINC001164687316	719694217	/nfs/dbraw/zinc/69/42/17/719694217.db2.gz	RVYMERCAFLQUOM-UHFFFAOYSA-N	1	1	394.932	1.904	20	30		GDEDMO
COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1[nH]ccc2ncc(C#N)c1-2	ZINC001164707834	719864354	/nfs/dbraw/zinc/86/43/54/719864354.db2.gz	VWCCNRILDROVJX-YWZLYKJASA-N	1	1	383.452	1.667	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3cc(C#N)cc(Cl)n3)C2)C1	ZINC001164716057	720209507	/nfs/dbraw/zinc/20/95/07/720209507.db2.gz	AERFJALAQCJWGR-GOSISDBHSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3cc(C#N)cc(Cl)n3)C2)C1	ZINC001164716057	720209515	/nfs/dbraw/zinc/20/95/15/720209515.db2.gz	AERFJALAQCJWGR-GOSISDBHSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(C)c(C#N)cc3Cl)C2)C1	ZINC001164721881	720306981	/nfs/dbraw/zinc/30/69/81/720306981.db2.gz	IFCFDSZEXWWMMH-IBGZPJMESA-N	1	1	391.903	1.580	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(C)c(C#N)cc3Cl)C2)C1	ZINC001164721881	720306985	/nfs/dbraw/zinc/30/69/85/720306985.db2.gz	IFCFDSZEXWWMMH-IBGZPJMESA-N	1	1	391.903	1.580	20	30		GDEDMO
N#Cc1cnc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c(C#N)c1	ZINC001164744985	720820352	/nfs/dbraw/zinc/82/03/52/720820352.db2.gz	VTVAREWTGHTBGP-SLFFLAALSA-N	1	1	388.479	1.796	20	30		GDEDMO
COc1ccnc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1C#N	ZINC001164746042	720823229	/nfs/dbraw/zinc/82/32/29/720823229.db2.gz	XRVRUGMAKLVEIF-JENIJYKNSA-N	1	1	393.495	1.933	20	30		GDEDMO
COc1cc(C#N)nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1	ZINC001164739146	720831470	/nfs/dbraw/zinc/83/14/70/720831470.db2.gz	HGVNMQDFPJRPSN-XKGZKEIXSA-N	1	1	393.495	1.933	20	30		GDEDMO
Cc1cnc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c(C#N)n1	ZINC001164750406	720843049	/nfs/dbraw/zinc/84/30/49/720843049.db2.gz	XKDDGKJXLFIXLL-ZHALLVOQSA-N	1	1	378.484	1.628	20	30		GDEDMO
C=CCOCc1nn(C)c2c1CN(c1ccnc(N3CC[NH+](C)CC3)n1)CC2	ZINC001164783265	721446925	/nfs/dbraw/zinc/44/69/25/721446925.db2.gz	AWLZEFITLFPHHF-UHFFFAOYSA-N	1	1	383.500	1.227	20	30		GDEDMO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]2[C@@H]1CC[N@@H+]2CCN(C)C	ZINC001164929454	721856652	/nfs/dbraw/zinc/85/66/52/721856652.db2.gz	QEHPDLQRJPZCBU-CVEARBPZSA-N	1	1	391.903	1.998	20	30		GDEDMO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]2[C@@H]1CC[N@H+]2CCN(C)C	ZINC001164929454	721856654	/nfs/dbraw/zinc/85/66/54/721856654.db2.gz	QEHPDLQRJPZCBU-CVEARBPZSA-N	1	1	391.903	1.998	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[C@@H]2C[N@@H+](Cc3cccnc3)CCO[C@@H]2C1	ZINC001164983132	722111761	/nfs/dbraw/zinc/11/17/61/722111761.db2.gz	YJMGOEMNEUIXFD-VQIMIIECSA-N	1	1	394.435	1.984	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N(CC[N@@H+](C)Cc1ccc(-c2nn[nH]n2)s1)C(C)C	ZINC001573285086	946769219	/nfs/dbraw/zinc/76/92/19/946769219.db2.gz	CPZKQRDKCVGVCA-AWEZNQCLSA-N	1	1	390.513	1.635	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N1CC[C@@H](C[N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573285191	946770505	/nfs/dbraw/zinc/77/05/05/946770505.db2.gz	DYEVJCNTWALOTM-HOTGVXAUSA-N	1	1	382.468	1.185	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)cc1	ZINC001573288468	946866467	/nfs/dbraw/zinc/86/64/67/946866467.db2.gz	QUNKTSIJTIYBKH-KRWDZBQOSA-N	1	1	390.422	1.991	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)cc1	ZINC001573288468	946866470	/nfs/dbraw/zinc/86/64/70/946866470.db2.gz	QUNKTSIJTIYBKH-KRWDZBQOSA-N	1	1	390.422	1.991	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H](C)C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)nc1	ZINC001573289417	946884863	/nfs/dbraw/zinc/88/48/63/946884863.db2.gz	YXUMYSNIRQIAQJ-GFCCVEGCSA-N	1	1	381.465	1.555	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC2(C[NH+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)CC1	ZINC001573565485	947008150	/nfs/dbraw/zinc/00/81/50/947008150.db2.gz	RHHBUTOHTIUBJS-ZDUSSCGKSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)C1	ZINC001573566905	947033364	/nfs/dbraw/zinc/03/33/64/947033364.db2.gz	HHYFSNMJGXYWFT-UGSOOPFHSA-N	1	1	385.497	1.902	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@]2(C1)CCCN(C(=O)c1ccc(-c3nn[nH]n3)[nH]1)C2	ZINC001573296053	947037070	/nfs/dbraw/zinc/03/70/70/947037070.db2.gz	YJOKVKWFPPFYSL-QGZVFWFLSA-N	1	1	375.864	1.875	20	30		GDEDMO
C=C(Cl)C[NH2+][C@@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C[C@H]1C(F)(F)F	ZINC001573299383	947093839	/nfs/dbraw/zinc/09/38/39/947093839.db2.gz	SWVLSCRSXDKVNI-LDYMZIIASA-N	1	1	389.769	1.540	20	30		GDEDMO
C=CC(C)(C)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@@H]1O	ZINC001573305706	947159194	/nfs/dbraw/zinc/15/91/94/947159194.db2.gz	TXBFXSDMRGLEGR-STQMWFEESA-N	1	1	376.486	1.192	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1ccccc1-c1nn[nH]n1	ZINC001573351441	947615451	/nfs/dbraw/zinc/61/54/51/947615451.db2.gz	NHEQMNQQMAPUEJ-DBDQLMEASA-N	1	1	394.479	1.679	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@H+]1Cc1cccc(C#N)c1	ZINC001575891913	950040779	/nfs/dbraw/zinc/04/07/79/950040779.db2.gz	PHFGAIJBXBMJCL-BBRMVZONSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001575892234	950057709	/nfs/dbraw/zinc/05/77/09/950057709.db2.gz	UQQLXMFMSMSZLR-GUYCJALGSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[NH+]=C(NC[C@@H](C)N1CCN(C)CC1)N(C)Cc1cc(Br)cn1C	ZINC000261746627	531098102	/nfs/dbraw/zinc/09/81/02/531098102.db2.gz	LIGUZLJBGRCPFE-CQSZACIVSA-N	1	1	399.381	1.431	20	30		GDEDMO
CCN(CCC#N)S(=O)(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	ZINC000409595501	531259284	/nfs/dbraw/zinc/25/92/84/531259284.db2.gz	QJIUYJYPEIYIKX-UHFFFAOYSA-N	1	1	386.440	1.053	20	30		GDEDMO
COCC[N@H+]1CCC[C@H]1CNC(=O)COc1cccc(Br)c1C#N	ZINC000449845006	531478162	/nfs/dbraw/zinc/47/81/62/531478162.db2.gz	YFPFRQCXQFFVFL-ZDUSSCGKSA-N	1	1	396.285	1.927	20	30		GDEDMO
CC(=O)[C@](C)(O)C[NH+]1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	ZINC000450664318	531505311	/nfs/dbraw/zinc/50/53/11/531505311.db2.gz	ZJNIWMBNBVQXCK-DLBZAZTESA-N	1	1	380.286	1.971	20	30		GDEDMO
C[C@@H](O)C[N@@H+](C)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CC1	ZINC000451015935	531532282	/nfs/dbraw/zinc/53/22/82/531532282.db2.gz	PUAFHLRIPMJOTG-CYBMUJFWSA-N	1	1	385.917	1.872	20	30		GDEDMO
C[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000451116789	531551094	/nfs/dbraw/zinc/55/10/94/531551094.db2.gz	RZQPWJNKBHIWQW-JTQLQIEISA-N	1	1	376.251	1.832	20	30		GDEDMO
C[N@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000451116789	531551100	/nfs/dbraw/zinc/55/11/00/531551100.db2.gz	RZQPWJNKBHIWQW-JTQLQIEISA-N	1	1	376.251	1.832	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1C[N@H+](C)CCO1	ZINC000588620872	531652815	/nfs/dbraw/zinc/65/28/15/531652815.db2.gz	OFJAURCJGUAZPC-HZMBPMFUSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1C[N@@H+](C)CCO1	ZINC000588620872	531652825	/nfs/dbraw/zinc/65/28/25/531652825.db2.gz	OFJAURCJGUAZPC-HZMBPMFUSA-N	1	1	395.257	1.095	20	30		GDEDMO
C=CCn1c(-c2cc(Br)c[nH]2)nnc1N1CC[N@@H+]2CCOC[C@@H]2C1	ZINC000508490193	531777648	/nfs/dbraw/zinc/77/76/48/531777648.db2.gz	BEESHBJORLQRRI-ZDUSSCGKSA-N	1	1	393.289	1.743	20	30		GDEDMO
C=CCn1c(-c2cc(Br)c[nH]2)nnc1N1CC[N@H+]2CCOC[C@@H]2C1	ZINC000508490193	531777652	/nfs/dbraw/zinc/77/76/52/531777652.db2.gz	BEESHBJORLQRRI-ZDUSSCGKSA-N	1	1	393.289	1.743	20	30		GDEDMO
C[C@@H]1C[N@H+](CCO)CCN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000457101331	531944551	/nfs/dbraw/zinc/94/45/51/531944551.db2.gz	XZWYAQCGRQDAEB-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)CCN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000457101331	531944557	/nfs/dbraw/zinc/94/45/57/531944557.db2.gz	XZWYAQCGRQDAEB-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)c1Br	ZINC000419651349	531948228	/nfs/dbraw/zinc/94/82/28/531948228.db2.gz	PDSIKTVHWVNSTM-NSHDSACASA-N	1	1	391.269	1.860	20	30		GDEDMO
CS[C@@H]1CN(CCS(=O)(=O)c2cccc(C#N)c2)C[C@H]1[NH+]1CCCC1	ZINC000331578882	532150851	/nfs/dbraw/zinc/15/08/51/532150851.db2.gz	NBUARICGABPYBK-QZTJIDSGSA-N	1	1	379.551	1.844	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCSCC2)cc1Br	ZINC000287518369	532219861	/nfs/dbraw/zinc/21/98/61/532219861.db2.gz	HJLGLUXABVSXGK-UHFFFAOYSA-N	1	1	397.298	1.424	20	30		GDEDMO
CS[C@@H]1CN(CCS(=O)(=O)c2ccc(C#N)cn2)C[C@H]1[NH+]1CCCC1	ZINC000289824506	532332713	/nfs/dbraw/zinc/33/27/13/532332713.db2.gz	JLUDMUGVTLPIEW-HZPDHXFCSA-N	1	1	380.539	1.239	20	30		GDEDMO
N#Cc1ccc([C@H](O)C[N@@H+]2CCO[C@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826384595	608069905	/nfs/dbraw/zinc/06/99/05/608069905.db2.gz	BPWGDXRBALKGKM-MOPGFXCFSA-N	1	1	376.420	1.845	20	30		GDEDMO
N#Cc1ccc([C@H](O)C[N@H+]2CCO[C@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826384595	608069906	/nfs/dbraw/zinc/06/99/06/608069906.db2.gz	BPWGDXRBALKGKM-MOPGFXCFSA-N	1	1	376.420	1.845	20	30		GDEDMO
C[C@@H](C#N)CNC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000556663935	650707853	/nfs/dbraw/zinc/70/78/53/650707853.db2.gz	QXKJFDQVWKOIQT-NSHDSACASA-N	1	1	381.278	1.877	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)CC[NH2+][C@@H]2CCN(CC(F)(F)F)C2=O)cc1	ZINC000566969117	650876919	/nfs/dbraw/zinc/87/69/19/650876919.db2.gz	UYFUMQYCCXSVRH-CYBMUJFWSA-N	1	1	375.372	1.085	20	30		GDEDMO
CC[NH+]=C(NC[C@H]1CN2CCN1CC2)N(C)Cc1cc(Br)cn1C	ZINC000261859565	645118116	/nfs/dbraw/zinc/11/81/16/645118116.db2.gz	ZDCQHRYNOXPEFN-INIZCTEOSA-N	1	1	397.365	1.185	20	30		GDEDMO
CN(C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1cccc(Cl)c1C#N	ZINC000331279751	645490676	/nfs/dbraw/zinc/49/06/76/645490676.db2.gz	KFWDCLLSGJTUDM-UHFFFAOYSA-N	1	1	384.933	1.858	20	30		GDEDMO
CN(CC[N@@H+](C)C1CC1)C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419736009	645928673	/nfs/dbraw/zinc/92/86/73/645928673.db2.gz	WQWAJIIBEKSAEB-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccc(C#N)s2)c2cccs2)CC1	ZINC000582100434	651984570	/nfs/dbraw/zinc/98/45/70/651984570.db2.gz	QKPFKKFDLKAZER-AWEZNQCLSA-N	1	1	396.563	1.948	20	30		GDEDMO
N#Cc1ccc(Br)c(C[NH+]2CCC(n3cc(C(N)=O)nn3)CC2)c1	ZINC000599574844	652509001	/nfs/dbraw/zinc/50/90/01/652509001.db2.gz	FBFRERNDHCXMRE-UHFFFAOYSA-N	1	1	389.257	1.848	20	30		GDEDMO
C#CCC[NH+]1CCN(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)CC1	ZINC000776594566	654697934	/nfs/dbraw/zinc/69/79/34/654697934.db2.gz	NEYIWEVLSGGZIV-UHFFFAOYSA-N	1	1	383.901	1.323	20	30		GDEDMO
N#Cc1ccccc1CSCCNC(=S)NCCC[NH+]1CCOCC1	ZINC000747746321	654790434	/nfs/dbraw/zinc/79/04/34/654790434.db2.gz	DMQREHXPEDTJLC-UHFFFAOYSA-N	1	1	378.567	1.978	20	30		GDEDMO
C#Cc1cccc(NC(=S)NNC(=S)NCCC[NH+]2CCOCC2)c1	ZINC000727290381	654872271	/nfs/dbraw/zinc/87/22/71/654872271.db2.gz	NWOVWCGKEQXXTH-UHFFFAOYSA-N	1	1	377.539	1.056	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1	ZINC000756545992	655022130	/nfs/dbraw/zinc/02/21/30/655022130.db2.gz	XWFLNERRMDMCNQ-UKRRQHHQSA-N	1	1	384.885	1.648	20	30		GDEDMO
CNC(=O)[C@@H](C)Oc1ccc(Br)cc1C=NN1CC[NH+](C)CC1	ZINC000834915776	655082676	/nfs/dbraw/zinc/08/26/76/655082676.db2.gz	MFUIXZWISGDIFJ-GFCCVEGCSA-N	1	1	383.290	1.544	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cc(=O)c2cc(Br)ccc2[nH]1	ZINC000818605978	655377401	/nfs/dbraw/zinc/37/74/01/655377401.db2.gz	ANUXTTMBZWUPHZ-UHFFFAOYSA-N	1	1	376.254	1.976	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)C[C@@H]2CCC[N@@H+](C)C2)s1	ZINC000820024368	655401413	/nfs/dbraw/zinc/40/14/13/655401413.db2.gz	ZIPCIHWWIYZNHH-CQSZACIVSA-N	1	1	385.555	1.555	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2C[N@@H+](C3CC3)C[C@@H]2C)s1	ZINC000820831376	655417824	/nfs/dbraw/zinc/41/78/24/655417824.db2.gz	JZEFDQLVGIHETB-SWLSCSKDSA-N	1	1	383.539	1.354	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[N@H+](C(C)C)C2)s1	ZINC000822007117	655439117	/nfs/dbraw/zinc/43/91/17/655439117.db2.gz	DLNMRWBHEVUPAH-CQSZACIVSA-N	1	1	385.555	1.744	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C	ZINC000824552890	655477362	/nfs/dbraw/zinc/47/73/62/655477362.db2.gz	YYYIYWMIMOTSQG-UHFFFAOYSA-N	1	1	391.269	1.639	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3[C@H](CC[N@@H+]3C)C2)s1	ZINC000827211681	655507781	/nfs/dbraw/zinc/50/77/81/655507781.db2.gz	KAJQELHOLGIBFV-HIFRSBDPSA-N	1	1	383.539	1.308	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@@H+](CC3CC3)C2)s1	ZINC000874445809	656469753	/nfs/dbraw/zinc/46/97/53/656469753.db2.gz	LOGNCUZEDNMYMW-CQSZACIVSA-N	1	1	383.539	1.355	20	30		GDEDMO
N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](CCn2cnnn2)CC1	ZINC000878331770	656719079	/nfs/dbraw/zinc/71/90/79/656719079.db2.gz	ZZYYGWRJWHKPHK-OAHLLOKOSA-N	1	1	376.262	1.318	20	30		GDEDMO
N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](C[C@@H](O)C2(O)CCC2)CC1	ZINC000930151269	657003686	/nfs/dbraw/zinc/00/36/86/657003686.db2.gz	VUIFMSYCDZIVNF-IAGOWNOFSA-N	1	1	394.313	1.907	20	30		GDEDMO
C#CC[C@H]1CC[N@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000886360276	657645898	/nfs/dbraw/zinc/64/58/98/657645898.db2.gz	SSGNGTLCXHXOQV-ZDUSSCGKSA-N	1	1	383.901	1.874	20	30		GDEDMO
N#Cc1c2c(cnc1N1CCN3C[C@H](Oc4cncnc4)C[C@H]3C1)C[NH2+]CCC2	ZINC001164738612	720609943	/nfs/dbraw/zinc/60/99/43/720609943.db2.gz	CBVHQUZMAPDWGU-DLBZAZTESA-N	1	1	391.479	1.121	20	30		GDEDMO
Cc1cc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc(C#N)n1	ZINC001164748354	720833598	/nfs/dbraw/zinc/83/35/98/720833598.db2.gz	UIYSPYBLAXWCNW-FGTMMUONSA-N	1	1	378.484	1.628	20	30		GDEDMO
Cn1cc(C[N@H+]2CC[C@H]3CN(c4nc(C#N)c(C#N)nc4Cl)C[C@@H]3C2)cn1	ZINC001164762488	721134912	/nfs/dbraw/zinc/13/49/12/721134912.db2.gz	CRIKIQZDOWCJJE-KBPBESRZSA-N	1	1	382.859	1.565	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164878408	721143025	/nfs/dbraw/zinc/14/30/25/721143025.db2.gz	QAQHWLMXPNJETG-RTBURBONSA-N	1	1	393.491	1.872	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2nnc(Cl)cc2C#N)CC3)CC1	ZINC001164996420	722231250	/nfs/dbraw/zinc/23/12/50/722231250.db2.gz	GMDACKWJRBKRRA-UHFFFAOYSA-N	1	1	384.875	1.149	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)NC[C@@H](C)[N@@H+](CC)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573287639	946844179	/nfs/dbraw/zinc/84/41/79/946844179.db2.gz	ORQJTBPBFKGKGS-KGLIPLIRSA-N	1	1	388.447	1.371	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)NCC[N@H+](Cc1cc(-c2nn[nH]n2)ccc1F)C1CC1	ZINC001573288001	946852066	/nfs/dbraw/zinc/85/20/66/946852066.db2.gz	QYTDFROPSCTDHC-ZDUSSCGKSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)NCC[N@@H+](Cc1cc(-c2nn[nH]n2)ccc1F)C1CC1	ZINC001573288001	946852070	/nfs/dbraw/zinc/85/20/70/946852070.db2.gz	QYTDFROPSCTDHC-ZDUSSCGKSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@H]2CC[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)c1	ZINC001573292287	946931284	/nfs/dbraw/zinc/93/12/84/946931284.db2.gz	RTPNISOFTXJAGF-KRWDZBQOSA-N	1	1	391.410	1.386	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@H]2CC[N@H+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)c1	ZINC001573292287	946931294	/nfs/dbraw/zinc/93/12/94/946931294.db2.gz	RTPNISOFTXJAGF-KRWDZBQOSA-N	1	1	391.410	1.386	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1cc(-c3nn[nH]n3)ccc1F)C2	ZINC001573560630	946953302	/nfs/dbraw/zinc/95/33/02/946953302.db2.gz	DXAXPILVNPLQFQ-CYBMUJFWSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@H]2C[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@@]2(C)C1	ZINC001573569779	947076809	/nfs/dbraw/zinc/07/68/09/947076809.db2.gz	FHOIGTALLCLBDT-TVZGQMOCSA-N	1	1	383.431	1.446	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1ccc(-c2nn[nH]n2)s1	ZINC001573309078	947190790	/nfs/dbraw/zinc/19/07/90/947190790.db2.gz	CJSUERYQPGPSSE-ZLJVHPLZSA-N	1	1	388.497	1.477	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CCC[C@H]([N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573309994	947212883	/nfs/dbraw/zinc/21/28/83/947212883.db2.gz	QUSPIRXGOPGPIG-JXFKEZNVSA-N	1	1	384.484	1.617	20	30		GDEDMO
C=CCOCC(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)[C@@H]1CC	ZINC001573342732	947544137	/nfs/dbraw/zinc/54/41/37/947544137.db2.gz	BINWKIQCSNPKOK-DLBZAZTESA-N	1	1	388.447	1.678	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCc2ccccc2C[N@@H+]2CC[C@@H](O)C2)s1	ZINC000435434467	531262655	/nfs/dbraw/zinc/26/26/55/531262655.db2.gz	YIHMFSUCMYBQTC-OAHLLOKOSA-N	1	1	377.491	1.665	20	30		GDEDMO
N#Cc1ccc(Cl)c(S(=O)(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)c1	ZINC000475762596	531303093	/nfs/dbraw/zinc/30/30/93/531303093.db2.gz	ZOIGWQDRPASQHH-ZDUSSCGKSA-N	1	1	384.889	1.077	20	30		GDEDMO
N#CCNC(=O)C[NH2+][C@@H](CO)c1ccc(Br)cc1C(F)(F)F	ZINC000483247913	531409762	/nfs/dbraw/zinc/40/97/62/531409762.db2.gz	CMRBUOMLZFCSMW-NSHDSACASA-N	1	1	380.164	1.731	20	30		GDEDMO
C[N@H+](CCC#N)C[C@@H](O)Cn1nnnc1Cc1ccc(Br)cc1	ZINC000414120274	531431516	/nfs/dbraw/zinc/43/15/16/531431516.db2.gz	BRJVOHXQATUQER-CQSZACIVSA-N	1	1	379.262	1.233	20	30		GDEDMO
C[N@@H+](CCC#N)C[C@@H](O)Cn1nnnc1Cc1ccc(Br)cc1	ZINC000414120274	531431521	/nfs/dbraw/zinc/43/15/21/531431521.db2.gz	BRJVOHXQATUQER-CQSZACIVSA-N	1	1	379.262	1.233	20	30		GDEDMO
CC(=O)[C@@](C)(O)C[NH+]1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	ZINC000450664328	531506171	/nfs/dbraw/zinc/50/61/71/531506171.db2.gz	ZJNIWMBNBVQXCK-SJORKVTESA-N	1	1	380.286	1.971	20	30		GDEDMO
CNS(=O)(=O)C[C@@H]1CCC[N@H+]1CCC(=O)Nc1ccc(C#N)c(Cl)c1	ZINC000494751629	531620918	/nfs/dbraw/zinc/62/09/18/531620918.db2.gz	GTNAIVRBCTYFHF-AWEZNQCLSA-N	1	1	384.889	1.554	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(S(=O)(=O)c3cc(Br)c(C#N)cc3F)[C@H]2C1	ZINC000590757848	531698054	/nfs/dbraw/zinc/69/80/54/531698054.db2.gz	KHOTXPQVNNHURW-RNCFNFMXSA-N	1	1	388.262	1.784	20	30		GDEDMO
C=CCOc1c(Cl)cc(C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2OC)cc1OC	ZINC000623564218	531815471	/nfs/dbraw/zinc/81/54/71/531815471.db2.gz	WEVQRAYRYKSAPL-HIFRSBDPSA-N	1	1	375.874	1.815	20	30		GDEDMO
C[C@@H]1[C@@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419732737	531963747	/nfs/dbraw/zinc/96/37/47/531963747.db2.gz	SNKVRVHFUGCSOW-GHMZBOCLSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419732737	531963752	/nfs/dbraw/zinc/96/37/52/531963752.db2.gz	SNKVRVHFUGCSOW-GHMZBOCLSA-N	1	1	379.258	1.810	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2C[C@H]3CC[N@H+](C)[C@H]3C2)ccc(Br)c1C#N	ZINC000571996044	531955707	/nfs/dbraw/zinc/95/57/07/531955707.db2.gz	JXOHSCRYCJYIQC-ABAIWWIYSA-N	1	1	391.269	1.730	20	30		GDEDMO
C[C@H]1Cc2cc(C(=O)NCC[NH+]3CCSCC3)ccc2N1S(C)(=O)=O	ZINC000329464918	532104010	/nfs/dbraw/zinc/10/40/10/532104010.db2.gz	VFKMDPHTTOSURR-ZDUSSCGKSA-N	1	1	383.539	1.751	20	30		GDEDMO
C=CCS(=O)(=O)CC[NH2+][C@@H](C)c1ccc(S(=O)(=O)C(F)F)c(OC)c1	ZINC000272875442	532120316	/nfs/dbraw/zinc/12/03/16/532120316.db2.gz	PLBOHKIOBFEYOS-NSHDSACASA-N	1	1	397.465	1.943	20	30		GDEDMO
Cn1cc[nH+]c1N1CCC(NS(=O)(=O)c2ccc(Cl)cc2C#N)CC1	ZINC000374736981	532135618	/nfs/dbraw/zinc/13/56/18/532135618.db2.gz	TYKKWMXRWPHTCM-UHFFFAOYSA-N	1	1	379.873	1.892	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N[C@@H]2CC[N@H+](C3CC3)C2)ccc(Br)c1C#N	ZINC000425733549	532147428	/nfs/dbraw/zinc/14/74/28/532147428.db2.gz	BWBYPPKGNPOPQF-LLVKDONJSA-N	1	1	391.269	1.921	20	30		GDEDMO
COCC[N@@H+](C)CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C	ZINC000425749741	532149292	/nfs/dbraw/zinc/14/92/92/532149292.db2.gz	XBLMMMRVCLWIGH-UHFFFAOYSA-N	1	1	397.273	1.262	20	30		GDEDMO
C[NH+]1CCN(C(=O)CCNC(=O)Nc2ccc(C#N)c(Br)c2)CC1	ZINC000287220841	532202234	/nfs/dbraw/zinc/20/22/34/532202234.db2.gz	NDYQLMHSJILVCI-UHFFFAOYSA-N	1	1	394.273	1.606	20	30		GDEDMO
Cn1cc(C[N@H+]2CCC[C@H](N3CCCS3(=O)=O)C2)c(-c2ccc(C#N)cc2)n1	ZINC000366102650	570690277	/nfs/dbraw/zinc/69/02/77/570690277.db2.gz	GSYUGDGMYLTPSK-IBGZPJMESA-N	1	1	399.520	1.959	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@H](C)[C@H]1C[N@H+](C)CCO1	ZINC000819742918	607302235	/nfs/dbraw/zinc/30/22/35/607302235.db2.gz	BSPJCJUZUIZREM-RHSMWYFYSA-N	1	1	385.472	1.283	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@H](C)[C@H]1C[N@@H+](C)CCO1	ZINC000819742918	607302236	/nfs/dbraw/zinc/30/22/36/607302236.db2.gz	BSPJCJUZUIZREM-RHSMWYFYSA-N	1	1	385.472	1.283	20	30		GDEDMO
N#Cc1ccc(C[NH+]2CCN(c3ncc([N+](=O)[O-])cc3-c3nn[nH]n3)CC2)cc1	ZINC000822826039	599284906	/nfs/dbraw/zinc/28/49/06/599284906.db2.gz	SGGVJGDZBLZCQF-UHFFFAOYSA-N	1	1	391.395	1.364	20	30		GDEDMO
C[N@H+](Cc1cccc(-c2nn[nH]n2)c1)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O	ZINC000736823274	598616254	/nfs/dbraw/zinc/61/62/54/598616254.db2.gz	UMLFZXLNZHVHMV-QGZVFWFLSA-N	1	1	387.403	1.502	20	30		GDEDMO
C[N@@H+](Cc1cccc(-c2nn[nH]n2)c1)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O	ZINC000736823274	598616255	/nfs/dbraw/zinc/61/62/55/598616255.db2.gz	UMLFZXLNZHVHMV-QGZVFWFLSA-N	1	1	387.403	1.502	20	30		GDEDMO
C[C@@H](C(=O)N(C)CCC#N)[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735511478	598765771	/nfs/dbraw/zinc/76/57/71/598765771.db2.gz	CWMPJPMWZQLIDX-AWEZNQCLSA-N	1	1	383.456	1.470	20	30		GDEDMO
C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCOc1ccc(-c2nn[nH]n2)cc1	ZINC000820803684	606785297	/nfs/dbraw/zinc/78/52/97/606785297.db2.gz	FEOHIPPBGCTMDG-AWEZNQCLSA-N	1	1	391.439	1.118	20	30		GDEDMO
C[C@H]1CN(c2nccnc2C#N)CC[N@H+]1CCOc1ccc(-c2nn[nH]n2)cc1	ZINC000820803684	606785299	/nfs/dbraw/zinc/78/52/99/606785299.db2.gz	FEOHIPPBGCTMDG-AWEZNQCLSA-N	1	1	391.439	1.118	20	30		GDEDMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCOc1ccc(-c2nn[nH]n2)cc1	ZINC000820803685	606785449	/nfs/dbraw/zinc/78/54/49/606785449.db2.gz	FEOHIPPBGCTMDG-CQSZACIVSA-N	1	1	391.439	1.118	20	30		GDEDMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@H+]1CCOc1ccc(-c2nn[nH]n2)cc1	ZINC000820803685	606785450	/nfs/dbraw/zinc/78/54/50/606785450.db2.gz	FEOHIPPBGCTMDG-CQSZACIVSA-N	1	1	391.439	1.118	20	30		GDEDMO
N#Cc1ccc(CN2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@@H](O)C2)cc1	ZINC000826385153	607958866	/nfs/dbraw/zinc/95/88/66/607958866.db2.gz	ZOESTKVWQFHNBW-FQEVSTJZSA-N	1	1	389.463	1.417	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCN(Cc3ccc(-c4nn[nH]n4)cc3)C[C@@H](O)C2)cc1	ZINC000826385153	607958867	/nfs/dbraw/zinc/95/88/67/607958867.db2.gz	ZOESTKVWQFHNBW-FQEVSTJZSA-N	1	1	389.463	1.417	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCN(Cc3ccc(-c4nn[nH]n4)cc3)C[C@@H](O)C2)cc1	ZINC000826385153	607958868	/nfs/dbraw/zinc/95/88/68/607958868.db2.gz	ZOESTKVWQFHNBW-FQEVSTJZSA-N	1	1	389.463	1.417	20	30		GDEDMO
C=CCNC(=O)NC(=O)C[NH2+][C@@H](C)c1cc2c(cc1Br)OCCO2	ZINC000539279365	650332165	/nfs/dbraw/zinc/33/21/65/650332165.db2.gz	NLCXORBDHWBRHC-JTQLQIEISA-N	1	1	398.257	1.883	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)Nc1ccc(CC[NH+]2CCOCC2)cc1	ZINC000069279299	644576690	/nfs/dbraw/zinc/57/66/90/644576690.db2.gz	JHEOVVXJEWQGQA-UHFFFAOYSA-N	1	1	396.285	1.525	20	30		GDEDMO
CS(=O)(=O)CC[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)C1CC1	ZINC000156980885	644825871	/nfs/dbraw/zinc/82/58/71/644825871.db2.gz	RYWFMXORZQXBGM-UHFFFAOYSA-N	1	1	381.523	1.946	20	30		GDEDMO
CS(=O)(=O)CC[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)C1CC1	ZINC000156980885	644825875	/nfs/dbraw/zinc/82/58/75/644825875.db2.gz	RYWFMXORZQXBGM-UHFFFAOYSA-N	1	1	381.523	1.946	20	30		GDEDMO
C[C@H](O)C[C@@H]1CCCCC[N@@H+]1CC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000329205964	645302441	/nfs/dbraw/zinc/30/24/41/645302441.db2.gz	XXZRTQZATDNSFK-IHRRRGAJSA-N	1	1	375.491	1.060	20	30		GDEDMO
C[C@H](O)C[C@@H]1CCCCC[N@H+]1CC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000329205964	645302450	/nfs/dbraw/zinc/30/24/50/645302450.db2.gz	XXZRTQZATDNSFK-IHRRRGAJSA-N	1	1	375.491	1.060	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCN(C)C(=O)NC2CCC(S(C)(=O)=O)CC2)C[C@H](C)O1	ZINC000331208082	645479588	/nfs/dbraw/zinc/47/95/88/645479588.db2.gz	FNXRQYADCQDLOF-PJPHBNEVSA-N	1	1	375.535	1.297	20	30		GDEDMO
C[C@@H]1C[N@H+](CCN(C)C(=O)NC2CCC(S(C)(=O)=O)CC2)C[C@H](C)O1	ZINC000331208082	645479593	/nfs/dbraw/zinc/47/95/93/645479593.db2.gz	FNXRQYADCQDLOF-PJPHBNEVSA-N	1	1	375.535	1.297	20	30		GDEDMO
CCS(=O)(=O)C1CCN(C(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)CC1	ZINC000331307402	645496362	/nfs/dbraw/zinc/49/63/62/645496362.db2.gz	WIABDLNIJUBSDP-HNNXBMFYSA-N	1	1	375.535	1.156	20	30		GDEDMO
C[C@@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)COc1cccc(Br)c1C#N	ZINC000416306830	645902145	/nfs/dbraw/zinc/90/21/45/645902145.db2.gz	KDJQTLRIFUJLKY-QWHCGFSZSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)COc1cccc(Br)c1C#N	ZINC000416306830	645902146	/nfs/dbraw/zinc/90/21/46/645902146.db2.gz	KDJQTLRIFUJLKY-QWHCGFSZSA-N	1	1	396.285	1.613	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC[C@@H]([N@H+]2CC[C@H](O)C2)C1	ZINC000599939032	652519028	/nfs/dbraw/zinc/51/90/28/652519028.db2.gz	FVAAJYIAQOHPBB-CVEARBPZSA-N	1	1	378.270	1.531	20	30		GDEDMO
C[N@H+]1CC[C@@H](Cn2nnnc2Sc2cc(C#N)c(Br)cn2)C1	ZINC000603314479	652697550	/nfs/dbraw/zinc/69/75/50/652697550.db2.gz	SMQJEGOGBHQIPJ-SECBINFHSA-N	1	1	380.275	1.805	20	30		GDEDMO
C[N@H+](CCCc1[nH]nc(N)c1C#N)CCS(=O)(=O)c1ccc(Cl)cc1	ZINC000746990526	654771818	/nfs/dbraw/zinc/77/18/18/654771818.db2.gz	QPYFSIUHQMLFCR-UHFFFAOYSA-N	1	1	381.889	1.855	20	30		GDEDMO
C[N@@H+](CCCc1[nH]nc(N)c1C#N)CCS(=O)(=O)c1ccc(Cl)cc1	ZINC000746990526	654771819	/nfs/dbraw/zinc/77/18/19/654771819.db2.gz	QPYFSIUHQMLFCR-UHFFFAOYSA-N	1	1	381.889	1.855	20	30		GDEDMO
COCCCN1c2ccc(Br)cc2C(=NN2CC[NH+](C)CC2)C1=O	ZINC000750911274	654864325	/nfs/dbraw/zinc/86/43/25/654864325.db2.gz	AYELLKDXVHAYMM-UHFFFAOYSA-N	1	1	395.301	1.784	20	30		GDEDMO
C#CC1CC[NH+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1	ZINC000830330223	654940604	/nfs/dbraw/zinc/94/06/04/654940604.db2.gz	UZTQHQXFZSVHFP-UHFFFAOYSA-N	1	1	383.901	1.874	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCc1ccc(-n2cc[nH+]c2C)c(F)c1	ZINC000793899770	655126613	/nfs/dbraw/zinc/12/66/13/655126613.db2.gz	RORFTCDBHVLOOZ-UHFFFAOYSA-N	1	1	395.232	1.961	20	30		GDEDMO
C#C[C@@H](NC(=O)NC[C@H]1C[N@H+](C)CCN1C)c1ccc(Br)cc1	ZINC000836296344	655138757	/nfs/dbraw/zinc/13/87/57/655138757.db2.gz	BTUOWUXTJICUPK-JKSUJKDBSA-N	1	1	379.302	1.668	20	30		GDEDMO
C#C[C@H]([NH2+][C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1)[C@H]1CCCO1	ZINC000797584236	655246432	/nfs/dbraw/zinc/24/64/32/655246432.db2.gz	MHAYPFVQMWYUPP-DDTOSNHZSA-N	1	1	387.299	1.928	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cccn2c(I)cnc12	ZINC000818593102	655376924	/nfs/dbraw/zinc/37/69/24/655376924.db2.gz	MFKUGGSSGOBWNT-UHFFFAOYSA-N	1	1	396.232	1.624	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[C@H](C)[N@H+](C3CC3)C2)s1	ZINC000820720206	655414334	/nfs/dbraw/zinc/41/43/34/655414334.db2.gz	FSEKZIZBURVMJI-STQMWFEESA-N	1	1	383.539	1.496	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@]3(CC[N@H+](C)C3)C2)s1	ZINC000823117706	655456967	/nfs/dbraw/zinc/45/69/67/655456967.db2.gz	ZDZCKWBBINJSFO-QGZVFWFLSA-N	1	1	383.539	1.309	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@H]3C[N@H+](C)C[C@H]32)s1	ZINC000823800524	655468167	/nfs/dbraw/zinc/46/81/67/655468167.db2.gz	DAUZIOLZGFFZLK-DZGCQCFKSA-N	1	1	383.539	1.308	20	30		GDEDMO
O=S(=O)([N-]c1nncs1)c1ccc(N=NC2C[N@H+]3C[C@@H]2CCC3)cc1	ZINC000863101147	655861528	/nfs/dbraw/zinc/86/15/28/655861528.db2.gz	KQHJUEAUQRRSGE-NSHDSACASA-N	1	1	378.483	1.832	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CN(C)C(=O)c2ccc(Br)s2)C1	ZINC000923586019	656572558	/nfs/dbraw/zinc/57/25/58/656572558.db2.gz	OKNXDDMYMPYIGS-GFCCVEGCSA-N	1	1	398.326	1.796	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CN(C)C(=O)c2ccc(Br)s2)C1	ZINC000923586019	656572562	/nfs/dbraw/zinc/57/25/62/656572562.db2.gz	OKNXDDMYMPYIGS-GFCCVEGCSA-N	1	1	398.326	1.796	20	30		GDEDMO
N#Cc1ncc(Br)cc1N[C@@H]1CCC[N@@H+](CCN2CCOCC2)C1	ZINC000882987389	657261888	/nfs/dbraw/zinc/26/18/88/657261888.db2.gz	CMXHICOEWNPGFY-OAHLLOKOSA-N	1	1	394.317	1.924	20	30		GDEDMO
COCC[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(Br)c(C#N)c1	ZINC000903574318	659346150	/nfs/dbraw/zinc/34/61/50/659346150.db2.gz	PPWLMHZZDVRRHV-LBPRGKRZSA-N	1	1	388.287	1.320	20	30		GDEDMO
C[N@H+]1C[C@@H]2CN(S(=O)(=O)c3cccc(Br)c3C#N)C[C@]2(C)C1	ZINC000907565253	659785005	/nfs/dbraw/zinc/78/50/05/659785005.db2.gz	TZNPZTAQLMVFHB-ABAIWWIYSA-N	1	1	384.299	1.893	20	30		GDEDMO
COc1cc(N2CC[C@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)ncc1C#N	ZINC001164894673	721381938	/nfs/dbraw/zinc/38/19/38/721381938.db2.gz	ZXKYFCWKLSOHJL-RXVVDRJESA-N	1	1	385.512	1.727	20	30		GDEDMO
COc1nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@H]3OCCC[C@@H]32)ncc1C#N	ZINC001164799100	721540053	/nfs/dbraw/zinc/54/00/53/721540053.db2.gz	ASNBZYKDMCUTDW-BZSNNMDCSA-N	1	1	380.452	1.620	20	30		GDEDMO
COc1nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@H]3OCCC[C@@H]32)ncc1C#N	ZINC001164799100	721540056	/nfs/dbraw/zinc/54/00/56/721540056.db2.gz	ASNBZYKDMCUTDW-BZSNNMDCSA-N	1	1	380.452	1.620	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ncc(C#N)cc2Cl)CC3)CC1	ZINC001164997717	722229898	/nfs/dbraw/zinc/22/98/98/722229898.db2.gz	UEWULUJOQKVSKU-UHFFFAOYSA-N	1	1	383.887	1.754	20	30		GDEDMO
C#CCCCC(=O)NC[C@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)CCCO1	ZINC001573283276	946712899	/nfs/dbraw/zinc/71/28/99/946712899.db2.gz	HAFNKXIMJUQCQS-AWEZNQCLSA-N	1	1	388.497	1.439	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H](C[N@@H+](C)Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573567942	947060237	/nfs/dbraw/zinc/06/02/37/947060237.db2.gz	VDVZHIOJONVWEV-UKRRQHHQSA-N	1	1	385.447	1.836	20	30		GDEDMO
C=C(Cl)C[NH2+][C@@H]1c2ccccc2C[C@H]1NC(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001573297772	947067212	/nfs/dbraw/zinc/06/72/12/947067212.db2.gz	LLXJIFQWDQMLHW-GDBMZVCRSA-N	1	1	383.843	1.933	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@]2(C)C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@]2(C)C1	ZINC001573570877	947098023	/nfs/dbraw/zinc/09/80/23/947098023.db2.gz	WBDYBOSFUONWJH-XMCHAPAWSA-N	1	1	379.468	1.697	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1(C)C	ZINC001573572420	947113466	/nfs/dbraw/zinc/11/34/66/947113466.db2.gz	HKIQOWFEEWWVLL-BLLLJJGKSA-N	1	1	385.447	1.882	20	30		GDEDMO
C=CCCC(=O)N[C@@]1(CO)CCC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573327434	947389250	/nfs/dbraw/zinc/38/92/50/947389250.db2.gz	FGBPLIOKRYYAKE-IBGZPJMESA-N	1	1	388.447	1.415	20	30		GDEDMO
C=CCCC(=O)N[C@@]1(CO)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573327434	947389263	/nfs/dbraw/zinc/38/92/63/947389263.db2.gz	FGBPLIOKRYYAKE-IBGZPJMESA-N	1	1	388.447	1.415	20	30		GDEDMO
C=CCOCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)[C@@H](C)C1	ZINC001573342975	947549431	/nfs/dbraw/zinc/54/94/31/947549431.db2.gz	HVKGABLOZHWGPT-QWHCGFSZSA-N	1	1	376.486	1.600	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1C[N@H+](C)Cc1ccccc1-c1nn[nH]n1	ZINC001573350609	947599168	/nfs/dbraw/zinc/59/91/68/947599168.db2.gz	HJAFLNCUTZBSSL-QRQLOZEOSA-N	1	1	396.495	1.881	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N(C)CC[N@@H+](C)Cc1ccc(-c2nn[nH]n2)s1	ZINC001573351849	947621793	/nfs/dbraw/zinc/62/17/93/947621793.db2.gz	WBSOQXOCMBPTDX-KGLIPLIRSA-N	1	1	376.486	1.410	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001574983792	950240647	/nfs/dbraw/zinc/24/06/47/950240647.db2.gz	RYLXWEXXRZUNBH-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CC[NH+](CC3CCOCC3)CC2)cc1Cl	ZINC000172463674	530613383	/nfs/dbraw/zinc/61/33/83/530613383.db2.gz	MNIAKKDITQVWKT-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000054211591	530700100	/nfs/dbraw/zinc/70/01/00/530700100.db2.gz	IPWLLIQIRWNIDK-STQMWFEESA-N	1	1	393.285	1.633	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CC[NH+](CC3CCOCC3)CC2)c(Cl)c1	ZINC000183670429	530819441	/nfs/dbraw/zinc/81/94/41/530819441.db2.gz	VLHCTLZXZOBKAC-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH+]1CCC(CS(N)(=O)=O)CC1	ZINC000129908199	531055963	/nfs/dbraw/zinc/05/59/63/531055963.db2.gz	RKWZCHXYLYNGMO-CQSZACIVSA-N	1	1	385.555	1.652	20	30		GDEDMO
C=CCNS(=O)(=O)c1cc(C(=O)NCC[NH+]2CCSCC2)ccc1F	ZINC000264827594	531201954	/nfs/dbraw/zinc/20/19/54/531201954.db2.gz	SJUHVEDCINDLDG-UHFFFAOYSA-N	1	1	387.502	1.069	20	30		GDEDMO
CNS(=O)(=O)c1ccc(C[NH2+]CCS(=O)(=O)c2cccc(C#N)c2)s1	ZINC000519599792	531215605	/nfs/dbraw/zinc/21/56/05/531215605.db2.gz	UUXMDRZKTIDTFA-UHFFFAOYSA-N	1	1	399.519	1.091	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)NC[C@H]2CC[N@H+](C3CC3)C2)ccc1Br	ZINC000292973772	531393206	/nfs/dbraw/zinc/39/32/06/531393206.db2.gz	GZCARQBPWGWOPE-LLVKDONJSA-N	1	1	391.269	1.860	20	30		GDEDMO
N#CCNC(=O)C[NH2+][C@H](CO)c1ccc(Br)cc1C(F)(F)F	ZINC000483247907	531410348	/nfs/dbraw/zinc/41/03/48/531410348.db2.gz	CMRBUOMLZFCSMW-LLVKDONJSA-N	1	1	380.164	1.731	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(F)c(Br)cc1C	ZINC000293510386	531425629	/nfs/dbraw/zinc/42/56/29/531425629.db2.gz	XZAQOTRYRTVAIY-UHFFFAOYSA-N	1	1	384.249	1.906	20	30		GDEDMO
C[C@H](CO)[N@H+]1CCCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000451080277	531542084	/nfs/dbraw/zinc/54/20/84/531542084.db2.gz	BNJQPYZEYIWBCK-CYBMUJFWSA-N	1	1	396.285	1.615	20	30		GDEDMO
C[N@@H+](CCCO)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CC1	ZINC000451230456	531570815	/nfs/dbraw/zinc/57/08/15/531570815.db2.gz	BIMOAYXETRANBR-UHFFFAOYSA-N	1	1	385.917	1.873	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000456575166	531923229	/nfs/dbraw/zinc/92/32/29/531923229.db2.gz	IAAVEWXZYTVNGZ-MRXNPFEDSA-N	1	1	383.290	1.862	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)NCC[N@@H+]2CCCOCC2)c1Br	ZINC000419687423	531956616	/nfs/dbraw/zinc/95/66/16/531956616.db2.gz	PMBLBXWTEBFSFS-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)NCC[N@H+]2CCCOCC2)c1Br	ZINC000419687423	531956617	/nfs/dbraw/zinc/95/66/17/531956617.db2.gz	PMBLBXWTEBFSFS-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)ccc1Cl	ZINC000608866931	532106141	/nfs/dbraw/zinc/10/61/41/532106141.db2.gz	BQNDTQQQONQPMM-GFCCVEGCSA-N	1	1	384.889	1.077	20	30		GDEDMO
N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](CCN2CCOCC2)CC1	ZINC000272700312	532110383	/nfs/dbraw/zinc/11/03/83/532110383.db2.gz	WCDFPNGSONVSEI-SFHVURJKSA-N	1	1	393.329	1.964	20	30		GDEDMO
O=C(NC[C@H]1CCCS1(=O)=O)NCC1([NH+]2CCSCC2)CCCC1	ZINC000330166384	532116354	/nfs/dbraw/zinc/11/63/54/532116354.db2.gz	XWZCFMALDQNEMO-CQSZACIVSA-N	1	1	375.560	1.429	20	30		GDEDMO
C[C@@H](C(=O)NC1CCN(S(=O)(=O)C(C)(C)C)CC1)[NH+]1CCSCC1	ZINC000330227653	532118397	/nfs/dbraw/zinc/11/83/97/532118397.db2.gz	PIVJLQBTQAFVCZ-ZDUSSCGKSA-N	1	1	377.576	1.973	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)NC[C@@H]1C[N@H+](C)CCN1C	ZINC000286886406	532183491	/nfs/dbraw/zinc/18/34/91/532183491.db2.gz	IRSPJKXAPULFHD-CYBMUJFWSA-N	1	1	384.933	1.278	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N2CC[N@@H+]3CCCC[C@H]3C2)c1Br	ZINC000332504025	532190538	/nfs/dbraw/zinc/19/05/38/532190538.db2.gz	RZDQAUQIUJPTKB-ZDUSSCGKSA-N	1	1	391.269	1.956	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N2CC[N@H+]3CCCC[C@H]3C2)c1Br	ZINC000332504025	532190543	/nfs/dbraw/zinc/19/05/43/532190543.db2.gz	RZDQAUQIUJPTKB-ZDUSSCGKSA-N	1	1	391.269	1.956	20	30		GDEDMO
C[C@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000288627994	532299677	/nfs/dbraw/zinc/29/96/77/532299677.db2.gz	DULXUSRVVMHPIZ-BONVTDFDSA-N	1	1	391.269	1.858	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)NCC[N@@H+]2CCCOCC2)cc1Br	ZINC000289328537	532321549	/nfs/dbraw/zinc/32/15/49/532321549.db2.gz	XYOKKVCKHLJZAK-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)NCC[N@H+]2CCCOCC2)cc1Br	ZINC000289328537	532321551	/nfs/dbraw/zinc/32/15/51/532321551.db2.gz	XYOKKVCKHLJZAK-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
COCCC[N@@H+](CCC(=O)Nc1sccc1C#N)[C@H]1CCS(=O)(=O)C1	ZINC000533520651	650056184	/nfs/dbraw/zinc/05/61/84/650056184.db2.gz	MPUCYLGNYDZFDJ-AWEZNQCLSA-N	1	1	385.511	1.474	20	30		GDEDMO
CN(C[C@@H]1CCC[N@H+]1C)C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000421296740	646002040	/nfs/dbraw/zinc/00/20/40/646002040.db2.gz	KFOAWKCVIAKGHT-ZDUSSCGKSA-N	1	1	379.258	1.812	20	30		GDEDMO
CN(C)S(=O)(=O)CCC[NH+]1CCN([C@@H](C#N)c2cccc(Cl)c2)CC1	ZINC000471005333	647737417	/nfs/dbraw/zinc/73/74/17/647737417.db2.gz	JUMQXBBJUHKVDZ-KRWDZBQOSA-N	1	1	384.933	1.804	20	30		GDEDMO
C[C@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@H]1C[N@H+](C)CCO1	ZINC000590680649	652140233	/nfs/dbraw/zinc/14/02/33/652140233.db2.gz	OYYBTINCEHDOOF-XHDPSFHLSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@H]1C[N@@H+](C)CCO1	ZINC000590680649	652140236	/nfs/dbraw/zinc/14/02/36/652140236.db2.gz	OYYBTINCEHDOOF-XHDPSFHLSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@H](O)C[N@H+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)[C@@H](C)C1	ZINC000593618186	652224825	/nfs/dbraw/zinc/22/48/25/652224825.db2.gz	HCNBYRXXWLNQBE-STQMWFEESA-N	1	1	380.286	1.777	20	30		GDEDMO
Cc1cc(N[C@H](C)CC[S@](C)=O)c(C#N)c(N[C@@H](C)CC[S@@](C)=O)[nH+]1	ZINC000596141980	652437766	/nfs/dbraw/zinc/43/77/66/652437766.db2.gz	NUVZDYHWHFCQSY-QKWZAPGLSA-N	1	1	384.571	2.400	20	30		GDEDMO
N#Cc1ccc(OCC(=O)N2CC[C@H]([N@H+]3CC[C@@H](O)C3)C2)cc1Br	ZINC000599938454	652519004	/nfs/dbraw/zinc/51/90/04/652519004.db2.gz	AVRAFNIWSCFQLH-UONOGXRCSA-N	1	1	394.269	1.367	20	30		GDEDMO
N#C[C@H]1CC[C@H]([NH+]2CCN(c3ncc(I)cn3)CC2)C1	ZINC000602957946	652661583	/nfs/dbraw/zinc/66/15/83/652661583.db2.gz	WENLJPJEDGCPJP-AAEUAGOBSA-N	1	1	383.237	1.895	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@H+](CCCOCC)C[C@@H]1C	ZINC000806224751	655061381	/nfs/dbraw/zinc/06/13/81/655061381.db2.gz	SIPHXAWSGQTUDW-GXTWGEPZSA-N	1	1	390.322	1.264	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(I)cc1	ZINC000815083067	655286171	/nfs/dbraw/zinc/28/61/71/655286171.db2.gz	OCKSEPKVFNCOMO-UHFFFAOYSA-N	1	1	392.262	1.525	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1sc(C(=O)OC)c(Cl)c1C	ZINC000815083036	655286216	/nfs/dbraw/zinc/28/62/16/655286216.db2.gz	MKYRXIWKJOEEKB-UHFFFAOYSA-N	1	1	378.903	1.730	20	30		GDEDMO
CC(=NNCCC[NH+]1CCOCC1)c1ccc(S(=O)(=O)C(F)F)cc1	ZINC000799488932	655292448	/nfs/dbraw/zinc/29/24/48/655292448.db2.gz	XORBMHIEMCPAFM-UHFFFAOYSA-N	1	1	375.441	1.719	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[NH+](CCCF)CC2)s1	ZINC000824116697	655471811	/nfs/dbraw/zinc/47/18/11/655471811.db2.gz	NFGONSLAQRYJAU-UHFFFAOYSA-N	1	1	389.518	1.259	20	30		GDEDMO
Cc1c2c(ccc1Br)C(=NNCCC[NH+]1CCOCC1)C(=O)N2	ZINC000848411266	655489385	/nfs/dbraw/zinc/48/93/85/655489385.db2.gz	WMNLCTIQWDGWPT-UHFFFAOYSA-N	1	1	381.274	1.726	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@H]2C[N@H+]3CCC[C@@H]3CO2)cc1Br	ZINC000825517158	655490295	/nfs/dbraw/zinc/49/02/95/655490295.db2.gz	NYIKWBYDNMPUBY-HIFRSBDPSA-N	1	1	394.269	1.679	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000825516754	655490302	/nfs/dbraw/zinc/49/03/02/655490302.db2.gz	AKFKIEOQSXPDTP-CHWSQXEVSA-N	1	1	394.269	1.679	20	30		GDEDMO
N#CCCOCC[NH+]1CCC(n2nncc2I)CC1	ZINC000852532323	655617161	/nfs/dbraw/zinc/61/71/61/655617161.db2.gz	HUSCGKNZVRXLQG-UHFFFAOYSA-N	1	1	375.214	1.450	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@H](NC(C)=O)c2cccc(Br)c2)CC1	ZINC000865085242	655911730	/nfs/dbraw/zinc/91/17/30/655911730.db2.gz	LVGGFRLTVFDPCR-QGZVFWFLSA-N	1	1	392.297	1.794	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](CCOC)CC1	ZINC000865787928	655926762	/nfs/dbraw/zinc/92/67/62/655926762.db2.gz	VVBCIEIALXFADC-CQSZACIVSA-N	1	1	375.897	1.813	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)OCCCn2cc[nH+]c2C)s1	ZINC000873494123	656393115	/nfs/dbraw/zinc/39/31/15/656393115.db2.gz	DVZHYKKPMXVJJI-UHFFFAOYSA-N	1	1	383.495	1.893	20	30		GDEDMO
C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)N=[S@](C)(=O)c1ccccc1F	ZINC000922025793	656443171	/nfs/dbraw/zinc/44/31/71/656443171.db2.gz	NMOYSWKIQASDLR-XMMPIXPASA-N	1	1	387.502	1.557	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)C1	ZINC000923587584	656572291	/nfs/dbraw/zinc/57/22/91/656572291.db2.gz	ZYCRUIZLNZZQIR-NEPJUHHUSA-N	1	1	398.326	1.843	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)C1	ZINC000923587584	656572296	/nfs/dbraw/zinc/57/22/96/656572296.db2.gz	ZYCRUIZLNZZQIR-NEPJUHHUSA-N	1	1	398.326	1.843	20	30		GDEDMO
N#Cc1cnc(N2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)c(Br)c1	ZINC000882125904	657047962	/nfs/dbraw/zinc/04/79/62/657047962.db2.gz	PRUOCILXQHKMMV-AWEZNQCLSA-N	1	1	378.274	1.634	20	30		GDEDMO
C#CC[C@@H]1CC[N@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000886360275	657646151	/nfs/dbraw/zinc/64/61/51/657646151.db2.gz	SSGNGTLCXHXOQV-CYBMUJFWSA-N	1	1	383.901	1.874	20	30		GDEDMO
C[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1(C)C	ZINC000891006254	658177702	/nfs/dbraw/zinc/17/77/02/658177702.db2.gz	LXTVCMICBBRRCM-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[N@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1(C)C	ZINC000891006254	658177706	/nfs/dbraw/zinc/17/77/06/658177706.db2.gz	LXTVCMICBBRRCM-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C1)CCOC2	ZINC001164744160	720792520	/nfs/dbraw/zinc/79/25/20/720792520.db2.gz	HMSLVMJNVLEUAF-DLBZAZTESA-N	1	1	378.436	1.158	20	30		GDEDMO
N#Cc1c2c(cnc1N1CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C1)CCCC2	ZINC001164751203	720805012	/nfs/dbraw/zinc/80/50/12/720805012.db2.gz	XJMCIMHHTLBPSC-IRXDYDNUSA-N	1	1	376.464	1.964	20	30		GDEDMO
COCC[N@H+]1CCO[C@@H]2CN(c3nc(SC)nc(Cl)c3C#N)CC[C@H]2C1	ZINC001164851646	720831556	/nfs/dbraw/zinc/83/15/56/720831556.db2.gz	XYTSDRKQMQDTIU-GXTWGEPZSA-N	1	1	397.932	1.897	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2cc(Cl)cc(C#N)n2)CC3)CC1	ZINC001164997143	722232350	/nfs/dbraw/zinc/23/23/50/722232350.db2.gz	LWJJVAHUSNTODN-UHFFFAOYSA-N	1	1	383.887	1.754	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2[N@H+]3Cc2ccc(-c3nn[nH]n3)cc2)nc1	ZINC001573289693	946893693	/nfs/dbraw/zinc/89/36/93/946893693.db2.gz	BPUFHCYNPKWLPG-HOJAQTOUSA-N	1	1	399.458	1.778	20	30		GDEDMO
C=C(Cl)C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](CNC(=O)c1c[nH]c(-c3nn[nH]n3)c1)C2	ZINC001573295238	947010783	/nfs/dbraw/zinc/01/07/83/947010783.db2.gz	MTMZQUNSCNFOOE-UBSAEIQESA-N	1	1	375.864	1.920	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CCC[C@]2(CCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)C1	ZINC001573295493	947019223	/nfs/dbraw/zinc/01/92/23/947019223.db2.gz	QNDJOBBLGJWNRW-KRWDZBQOSA-N	1	1	375.864	1.875	20	30		GDEDMO
C=C(Cl)C[N@H+]1CCC[C@]2(CCN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)C1	ZINC001573295493	947019237	/nfs/dbraw/zinc/01/92/37/947019237.db2.gz	QNDJOBBLGJWNRW-KRWDZBQOSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@H]2C[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@@]2(C)C1	ZINC001573569778	947075054	/nfs/dbraw/zinc/07/50/54/947075054.db2.gz	FHOIGTALLCLBDT-CFZJUORYSA-N	1	1	383.431	1.446	20	30		GDEDMO
C=C1CC(C)(C(=O)NC[C@@]2(O)CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1	ZINC001573300331	947109478	/nfs/dbraw/zinc/10/94/78/947109478.db2.gz	XUOFROGHLPNSFG-FQEVSTJZSA-N	1	1	382.468	1.276	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@@]1(C)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573575893	947145871	/nfs/dbraw/zinc/14/58/71/947145871.db2.gz	BLPJKZZZOZYVRU-ORAYPTAESA-N	1	1	385.447	1.884	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N(C)CC[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309066	947191580	/nfs/dbraw/zinc/19/15/80/947191580.db2.gz	CHZDWWBGCWUUSR-SFHVURJKSA-N	1	1	376.436	1.223	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N(C)CC[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309066	947191588	/nfs/dbraw/zinc/19/15/88/947191588.db2.gz	CHZDWWBGCWUUSR-SFHVURJKSA-N	1	1	376.436	1.223	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@H]1c2ccccc2CCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573583182	947201791	/nfs/dbraw/zinc/20/17/91/947201791.db2.gz	KPZKBAVRAOHXCO-UGSOOPFHSA-N	1	1	388.435	1.641	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)C[C@H]1c1ccccc1	ZINC001573586036	947274491	/nfs/dbraw/zinc/27/44/91/947274491.db2.gz	XTMBOKRUJPAEOW-RRQGHBQHSA-N	1	1	388.435	1.510	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C[C@H]1C	ZINC001573336540	947505958	/nfs/dbraw/zinc/50/59/58/947505958.db2.gz	OOPWCRLRUWPQIS-CXAGYDPISA-N	1	1	388.447	1.535	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C[C@H]1C	ZINC001573336540	947505964	/nfs/dbraw/zinc/50/59/64/947505964.db2.gz	OOPWCRLRUWPQIS-CXAGYDPISA-N	1	1	388.447	1.535	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573337313	947515412	/nfs/dbraw/zinc/51/54/12/947515412.db2.gz	VNLYQUKAGQPRDX-XJKSGUPXSA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573337313	947515426	/nfs/dbraw/zinc/51/54/26/947515426.db2.gz	VNLYQUKAGQPRDX-XJKSGUPXSA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCOCC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](CNC(=O)c1ccc(-c3nn[nH]n3)[nH]1)C2	ZINC001573348464	947584251	/nfs/dbraw/zinc/58/42/51/947584251.db2.gz	QYDSNBFQAWJGND-QDMKHBRRSA-N	1	1	385.472	1.370	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@H]([N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573351861	947621226	/nfs/dbraw/zinc/62/12/26/947621226.db2.gz	WJDXLNHTXAHJPT-JQHSSLGASA-N	1	1	382.468	1.491	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@@H+]1CC#Cc1ccccc1	ZINC001575891031	949980416	/nfs/dbraw/zinc/98/04/16/949980416.db2.gz	DGXKRQPANDNZRU-DOTOQJQBSA-N	1	1	389.463	1.829	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@H+]1CC#Cc1ccccc1	ZINC001575891031	949980440	/nfs/dbraw/zinc/98/04/40/949980440.db2.gz	DGXKRQPANDNZRU-DOTOQJQBSA-N	1	1	389.463	1.829	20	30		GDEDMO
C[C@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1Nc1cnc(-c2nn[nH]n2)c(C#N)n1	ZINC001576213522	950632959	/nfs/dbraw/zinc/63/29/59/950632959.db2.gz	BQLHGXMLNDCXLX-BBRMVZONSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1Nc1cnc(-c2nn[nH]n2)c(C#N)n1	ZINC001576213522	950632973	/nfs/dbraw/zinc/63/29/73/950632973.db2.gz	BQLHGXMLNDCXLX-BBRMVZONSA-N	1	1	375.440	1.851	20	30		GDEDMO
CN(C(=O)c1c[nH]c(C#N)c1)[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001571120672	952507186	/nfs/dbraw/zinc/50/71/86/952507186.db2.gz	PCVJPOTYKZNFEO-QGZVFWFLSA-N	1	1	376.424	1.413	20	30		GDEDMO
N#Cc1ccc(F)cc1C[NH2+][C@@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571155737	952700085	/nfs/dbraw/zinc/70/00/85/952700085.db2.gz	YPQAXOPJLURWHL-OAHLLOKOSA-N	1	1	380.387	1.210	20	30		GDEDMO
C[C@@H](NC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1C[NH+](Cc2ccc(C#N)s2)C1	ZINC001571209664	953066239	/nfs/dbraw/zinc/06/62/39/953066239.db2.gz	AOQKEDCRMHXSLA-SNVBAGLBSA-N	1	1	382.453	1.378	20	30		GDEDMO
N#Cc1ccc(Cl)c(S(=O)(=O)N2CCC(C[NH+]3CCOCC3)CC2)c1	ZINC000186291558	530854702	/nfs/dbraw/zinc/85/47/02/530854702.db2.gz	NJPUFIWFNFDNHW-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C=C(Cl)CNC(=O)Nc1cccc(S(=O)(=O)N2CCC[N@@H+](C)CC2)c1	ZINC000265556418	531265418	/nfs/dbraw/zinc/26/54/18/531265418.db2.gz	SHUCSLPTHDSYMZ-UHFFFAOYSA-N	1	1	386.905	1.887	20	30		GDEDMO
C=C(Cl)CNC(=O)Nc1cccc(S(=O)(=O)N2CCC[N@H+](C)CC2)c1	ZINC000265556418	531265425	/nfs/dbraw/zinc/26/54/25/531265425.db2.gz	SHUCSLPTHDSYMZ-UHFFFAOYSA-N	1	1	386.905	1.887	20	30		GDEDMO
CCN(CCC#N)S(=O)(=O)NC[C@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000410393762	531286196	/nfs/dbraw/zinc/28/61/96/531286196.db2.gz	YMFORCMAGMHEDS-KRWDZBQOSA-N	1	1	382.555	1.674	20	30		GDEDMO
CCN(CCC#N)S(=O)(=O)NC[C@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000410393762	531286199	/nfs/dbraw/zinc/28/61/99/531286199.db2.gz	YMFORCMAGMHEDS-KRWDZBQOSA-N	1	1	382.555	1.674	20	30		GDEDMO
COC(=O)[C@H]1CN(C(=O)c2ccc(Br)cc2C#N)CC[N@H+](C)C1	ZINC000413898348	531421530	/nfs/dbraw/zinc/42/15/30/531421530.db2.gz	VXDWXVYNLDQPIM-GFCCVEGCSA-N	1	1	380.242	1.498	20	30		GDEDMO
COC(=O)[C@H]1CN(C(=O)c2ccc(Br)cc2C#N)CC[N@@H+](C)C1	ZINC000413898348	531421535	/nfs/dbraw/zinc/42/15/35/531421535.db2.gz	VXDWXVYNLDQPIM-GFCCVEGCSA-N	1	1	380.242	1.498	20	30		GDEDMO
CC[C@H](CO)[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000450265200	531491733	/nfs/dbraw/zinc/49/17/33/531491733.db2.gz	WXGMZIYJMXACTA-CQSZACIVSA-N	1	1	396.285	1.615	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)C[C@@H]21	ZINC000591415664	531722209	/nfs/dbraw/zinc/72/22/09/531722209.db2.gz	BUTVUHSJSPUYRT-YPMHNXCESA-N	1	1	377.242	1.422	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N2CC[NH+](CC3CC3)CC2)c1Br	ZINC000419652966	531948690	/nfs/dbraw/zinc/94/86/90/531948690.db2.gz	QMSNWGBTUPOGNE-UHFFFAOYSA-N	1	1	391.269	1.813	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O	ZINC000600234894	532045450	/nfs/dbraw/zinc/04/54/50/532045450.db2.gz	WJYHMEJFBGUBJN-HNNXBMFYSA-N	1	1	393.285	1.319	20	30		GDEDMO
C[N@@H+]1CC=C(CNC(=O)c2csc(S(=O)(=O)N3CCOCC3)c2)CC1	ZINC000329221274	532099425	/nfs/dbraw/zinc/09/94/25/532099425.db2.gz	UOQGETIDHODMFC-UHFFFAOYSA-N	1	1	385.511	1.336	20	30		GDEDMO
O=C(NCC1([NH+]2CCSCC2)CCCC1)N1CCCS(=O)(=O)CC1	ZINC000329151887	532097394	/nfs/dbraw/zinc/09/73/94/532097394.db2.gz	AIXLPTPCVUYRAJ-UHFFFAOYSA-N	1	1	375.560	1.383	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)c1Br	ZINC000332504024	532190999	/nfs/dbraw/zinc/19/09/99/532190999.db2.gz	RZDQAUQIUJPTKB-CYBMUJFWSA-N	1	1	391.269	1.956	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N2CC[N@H+]3CCCC[C@@H]3C2)c1Br	ZINC000332504024	532191003	/nfs/dbraw/zinc/19/10/03/532191003.db2.gz	RZDQAUQIUJPTKB-CYBMUJFWSA-N	1	1	391.269	1.956	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000287798990	532242508	/nfs/dbraw/zinc/24/25/08/532242508.db2.gz	WJQNCXVDQNTWCW-CYBMUJFWSA-N	1	1	395.257	1.096	20	30		GDEDMO
C[N@@H+](CCn1cc(Br)cn1)C[C@@H](O)COc1ccc(C#N)cc1	ZINC000288984424	532312832	/nfs/dbraw/zinc/31/28/32/532312832.db2.gz	ZOGAJCJCLWWADP-OAHLLOKOSA-N	1	1	379.258	1.889	20	30		GDEDMO
CC(C)[C@H](C#N)N1CC[NH+](CCC(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735690716	598619615	/nfs/dbraw/zinc/61/96/15/598619615.db2.gz	MDEKBSMTTFUUIB-KRWDZBQOSA-N	1	1	382.472	1.361	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)CCCC[NH+]1CCOCC1	ZINC000735420146	598686080	/nfs/dbraw/zinc/68/60/80/598686080.db2.gz	MRCGZUYAQZXVHV-UHFFFAOYSA-N	1	1	384.484	1.884	20	30		GDEDMO
CC[NH+]1CCN(C(=O)CC2CC[NH+]([C@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)CC1	ZINC000737114715	600571415	/nfs/dbraw/zinc/57/14/15/600571415.db2.gz	DWXCTKUUCCTNST-NRFANRHFSA-N	1	1	398.507	1.950	20	30		GDEDMO
COc1ccc(C[N@@H+]2CCN(c3nccnc3C#N)C[C@H]2C)cc1-c1nn[nH]n1	ZINC000826195318	607513463	/nfs/dbraw/zinc/51/34/63/607513463.db2.gz	PDDVDSNMBLLXET-CYBMUJFWSA-N	1	1	391.439	1.248	20	30		GDEDMO
COc1ccc(C[N@H+]2CCN(c3nccnc3C#N)C[C@H]2C)cc1-c1nn[nH]n1	ZINC000826195318	607513465	/nfs/dbraw/zinc/51/34/65/607513465.db2.gz	PDDVDSNMBLLXET-CYBMUJFWSA-N	1	1	391.439	1.248	20	30		GDEDMO
C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCOc1ccccc1-c1nn[nH]n1	ZINC000820804103	606785106	/nfs/dbraw/zinc/78/51/06/606785106.db2.gz	MOZHIDMSIUQRAQ-AWEZNQCLSA-N	1	1	391.439	1.118	20	30		GDEDMO
C[C@H]1CN(c2nccnc2C#N)CC[N@H+]1CCOc1ccccc1-c1nn[nH]n1	ZINC000820804103	606785107	/nfs/dbraw/zinc/78/51/07/606785107.db2.gz	MOZHIDMSIUQRAQ-AWEZNQCLSA-N	1	1	391.439	1.118	20	30		GDEDMO
N#Cc1ccccc1N1CC[NH+](C[C@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822842696	606860128	/nfs/dbraw/zinc/86/01/28/606860128.db2.gz	UNTDBAFIARKHLN-IBGZPJMESA-N	1	1	375.436	1.594	20	30		GDEDMO
C[C@H](C#N)Oc1ccc(C[NH+]2CCN(c3cc(-c4nn[nH]n4)ccn3)CC2)cc1	ZINC000824034799	608510412	/nfs/dbraw/zinc/51/04/12/608510412.db2.gz	PIZWWUBRFGQLTQ-OAHLLOKOSA-N	1	1	390.451	1.875	20	30		GDEDMO
CN1CC[N@@H+](C)C[C@@H]1CNC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1	ZINC000330870609	645430779	/nfs/dbraw/zinc/43/07/79/645430779.db2.gz	QVODJHLHPBHWNU-LBPRGKRZSA-N	1	1	389.909	1.283	20	30		GDEDMO
C[NH+](C)Cc1ccc(NC(=O)C(=O)N2CCO[C@@H](C#N)C2)cc1Br	ZINC000467242938	647638886	/nfs/dbraw/zinc/63/88/86/647638886.db2.gz	OMEJYVLGYWGVGP-ZDUSSCGKSA-N	1	1	395.257	1.200	20	30		GDEDMO
C[NH+](C)Cc1ccc(NC(=O)C(=O)N2CCO[C@H](C#N)C2)cc1Br	ZINC000467242937	647638942	/nfs/dbraw/zinc/63/89/42/647638942.db2.gz	OMEJYVLGYWGVGP-CYBMUJFWSA-N	1	1	395.257	1.200	20	30		GDEDMO
C=CCn1c(-c2cc(Br)c[nH]2)nnc1N1CC[NH+](CCOC)CC1	ZINC000508922387	648263244	/nfs/dbraw/zinc/26/32/44/648263244.db2.gz	QEBKRHQCTZDXSP-UHFFFAOYSA-N	1	1	395.305	1.990	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N[C@@H]2CC[N@@H+](CC3CC3)C2)ccc1Br	ZINC000590226352	652126190	/nfs/dbraw/zinc/12/61/90/652126190.db2.gz	JMNCBANKDZUIFC-CQSZACIVSA-N	1	1	391.269	1.860	20	30		GDEDMO
C[C@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@@H]1C[N@H+](C)CCO1	ZINC000590680648	652140194	/nfs/dbraw/zinc/14/01/94/652140194.db2.gz	OYYBTINCEHDOOF-NHYWBVRUSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@@H]1C[N@@H+](C)CCO1	ZINC000590680648	652140196	/nfs/dbraw/zinc/14/01/96/652140196.db2.gz	OYYBTINCEHDOOF-NHYWBVRUSA-N	1	1	382.258	1.535	20	30		GDEDMO
CC#CC[C@H](CO)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000646951810	653617784	/nfs/dbraw/zinc/61/77/84/653617784.db2.gz	OBZPKPMUTSKCCF-CQSZACIVSA-N	1	1	396.285	1.340	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](CC)Cc2cc(Br)ccc2O)CC1	ZINC000748823357	654814772	/nfs/dbraw/zinc/81/47/72/654814772.db2.gz	RCQIXESMTAVILF-UHFFFAOYSA-N	1	1	394.313	1.754	20	30		GDEDMO
C#CCN(CC#CC)C(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000786427741	654939842	/nfs/dbraw/zinc/93/98/42/654939842.db2.gz	JZPVMJVERJPNBR-UHFFFAOYSA-N	1	1	390.281	1.934	20	30		GDEDMO
C#C[C@H](NC(=O)NC[C@@H]1C[N@H+](C)CCN1C)c1ccc(Br)cc1	ZINC000836296331	655138689	/nfs/dbraw/zinc/13/86/89/655138689.db2.gz	BTUOWUXTJICUPK-CVEARBPZSA-N	1	1	379.302	1.668	20	30		GDEDMO
N#Cc1ccc(OCC(=O)OCCC[NH+]2CCOCC2)cc1Br	ZINC000838225427	655207941	/nfs/dbraw/zinc/20/79/41/655207941.db2.gz	JYVPEJFKMBQNLR-UHFFFAOYSA-N	1	1	383.242	1.965	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F	ZINC000815082202	655285934	/nfs/dbraw/zinc/28/59/34/655285934.db2.gz	DZLQDUHXXCYHFI-UHFFFAOYSA-N	1	1	379.360	1.847	20	30		GDEDMO
C[C@H]1CCC[N@H+]1CCNC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000842206889	655358541	/nfs/dbraw/zinc/35/85/41/655358541.db2.gz	ZWJXVBUKDSJMIF-NSHDSACASA-N	1	1	379.258	1.860	20	30		GDEDMO
C#C[C@@H](NC(=O)N1CC[NH+](C[C@H](C)O)CC1)c1ccc(Br)cc1	ZINC000820612043	655412841	/nfs/dbraw/zinc/41/28/41/655412841.db2.gz	QZHWODABGMCCSR-XJKSGUPXSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C[C@@H]1c2cc(Br)ccc2NC1=O	ZINC000820688634	655413737	/nfs/dbraw/zinc/41/37/37/655413737.db2.gz	WOVBRKYHDDHSRO-CQSZACIVSA-N	1	1	378.270	1.946	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C1	ZINC000923593550	656573511	/nfs/dbraw/zinc/57/35/11/656573511.db2.gz	UPRCMQDLMCWJJW-ZDUSSCGKSA-N	1	1	383.901	1.418	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C1	ZINC000923593550	656573513	/nfs/dbraw/zinc/57/35/13/656573513.db2.gz	UPRCMQDLMCWJJW-ZDUSSCGKSA-N	1	1	383.901	1.418	20	30		GDEDMO
C=CCNC(=O)NC(=O)C[NH2+][C@@]1(c2ccc(Br)cc2)C[C@@H](O)C1	ZINC000880220975	656876155	/nfs/dbraw/zinc/87/61/55/656876155.db2.gz	HVAOIPDWBSEGQE-AKAXFMLLSA-N	1	1	382.258	1.401	20	30		GDEDMO
CNS(=O)(=O)CC[N@@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932945193	657232642	/nfs/dbraw/zinc/23/26/42/657232642.db2.gz	SJQIMMVYVKCXPY-KNVOCYPGSA-N	1	1	390.296	1.638	20	30		GDEDMO
CNS(=O)(=O)CC[N@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932945193	657232645	/nfs/dbraw/zinc/23/26/45/657232645.db2.gz	SJQIMMVYVKCXPY-KNVOCYPGSA-N	1	1	390.296	1.638	20	30		GDEDMO
CC#CCS(=O)(=O)c1cccc(C(=O)N2C[C@@H](SC)[C@@H]([NH+](C)C)C2)c1	ZINC000935113310	657402989	/nfs/dbraw/zinc/40/29/89/657402989.db2.gz	NQRAZPKBGXWXIS-DLBZAZTESA-N	1	1	380.535	1.601	20	30		GDEDMO
C[N@@H+]1CCO[C@@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)C1	ZINC001054935775	677679536	/nfs/dbraw/zinc/67/95/36/677679536.db2.gz	YTMBXSGJVITTSO-NOOOWODRSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)C1	ZINC001054935775	677679537	/nfs/dbraw/zinc/67/95/37/677679537.db2.gz	YTMBXSGJVITTSO-NOOOWODRSA-N	1	1	381.889	1.225	20	30		GDEDMO
COc1nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1C#N	ZINC001164743789	720818366	/nfs/dbraw/zinc/81/83/66/720818366.db2.gz	SINJTNHBLXTTMU-RYQLBKOJSA-N	1	1	394.483	1.328	20	30		GDEDMO
COCC[N@H+]1CCO[C@@H]2CN(c3nc(C#N)c(C#N)nc3Cl)CC[C@@H]2C1	ZINC001164860794	720855640	/nfs/dbraw/zinc/85/56/40/720855640.db2.gz	WPNHEWPVFVPMAS-IUODEOHRSA-N	1	1	376.848	1.047	20	30		GDEDMO
Cc1nc(C#N)cc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1	ZINC001164747122	720859251	/nfs/dbraw/zinc/85/92/51/720859251.db2.gz	HZKQQSKEADGYOD-NZSAHSFTSA-N	1	1	378.484	1.628	20	30		GDEDMO
N#Cc1ccc([N+](=O)[O-])c(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)n1	ZINC001164865400	721086373	/nfs/dbraw/zinc/08/63/73/721086373.db2.gz	KZWCKONJYAXWJD-IRXDYDNUSA-N	1	1	380.408	1.736	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164878618	721181352	/nfs/dbraw/zinc/18/13/52/721181352.db2.gz	QRZLIEPIIOXPJK-IAGOWNOFSA-N	1	1	389.463	1.657	20	30		GDEDMO
N#Cc1c[nH]c2ncnc(N3CC[C@H]4C[N@@H+](Cc5cccnc5)CCO[C@H]4C3)c12	ZINC001164979204	722099716	/nfs/dbraw/zinc/09/97/16/722099716.db2.gz	HJCBSETXNVNABQ-WMZOPIPTSA-N	1	1	389.463	1.952	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573288508	946868370	/nfs/dbraw/zinc/86/83/70/946868370.db2.gz	VAYJGIRTFOAWHR-CJNGLKHVSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573288508	946868387	/nfs/dbraw/zinc/86/83/87/946868387.db2.gz	VAYJGIRTFOAWHR-CJNGLKHVSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#Cc1ccc(C(=O)N2CC[C@H]([N@@H+](C)Cc3cccc(-c4nn[nH]n4)c3)C2)cn1	ZINC001573288570	946871633	/nfs/dbraw/zinc/87/16/33/946871633.db2.gz	MXFHNFKVXVNJRE-IBGZPJMESA-N	1	1	387.447	1.590	20	30		GDEDMO
C=C(C)[C@@H](CC(=O)NCC1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1)OCC	ZINC001573293276	946953371	/nfs/dbraw/zinc/95/33/71/946953371.db2.gz	QMLWAUCJQBPNIE-OAHLLOKOSA-N	1	1	390.513	1.848	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC(N(CC2CC2)c2cc[nH+]cc2-c2nn[nH]n2)CC1	ZINC001573565411	947006299	/nfs/dbraw/zinc/00/62/99/947006299.db2.gz	QWAWSBOEJFTKOW-ZDUSSCGKSA-N	1	1	380.456	1.629	20	30		GDEDMO
C=C(Cl)C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](CNC(=O)c1cc(-c3nn[nH]n3)c[nH]1)C2	ZINC001573295264	947011782	/nfs/dbraw/zinc/01/17/82/947011782.db2.gz	NCWWYIQDKZMEHA-UBSAEIQESA-N	1	1	375.864	1.920	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573295361	947017409	/nfs/dbraw/zinc/01/74/09/947017409.db2.gz	PKMGARWTYJWXAU-NJAFHUGGSA-N	1	1	382.468	1.538	20	30		GDEDMO
C[C@@H](C#N)C(=O)NCC[C@@H]1C[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C[C@H]1C	ZINC001573584082	947210440	/nfs/dbraw/zinc/21/04/40/947210440.db2.gz	QGYPBSYGWQRZEA-BFHYXJOUSA-N	1	1	385.447	1.740	20	30		GDEDMO
C=C[C@H](CC)CC(=O)NC[C@]1(C)CN(c2cc[nH+]cc2-c2nn[nH]n2)CCO1	ZINC001573314955	947240764	/nfs/dbraw/zinc/24/07/64/947240764.db2.gz	INTMFBPZLVEPOS-AUUYWEPGSA-N	1	1	385.472	1.576	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N(C)C[C@@H]1CC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573336742	947508844	/nfs/dbraw/zinc/50/88/44/947508844.db2.gz	QRPFHGVQQCEYEE-QAPCUYQASA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N(C)C[C@@H]1CC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573336742	947508852	/nfs/dbraw/zinc/50/88/52/947508852.db2.gz	QRPFHGVQQCEYEE-QAPCUYQASA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCOCC(=O)NC[C@]1(C)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573344168	947569358	/nfs/dbraw/zinc/56/93/58/947569358.db2.gz	XSTFONOCEMNAHS-SFHVURJKSA-N	1	1	390.513	1.849	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001575890781	949965603	/nfs/dbraw/zinc/96/56/03/949965603.db2.gz	ZVSINIRATCGCID-CXAGYDPISA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H](C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1cc(C#N)c[nH]1	ZINC001574771938	950947496	/nfs/dbraw/zinc/94/74/96/950947496.db2.gz	NJMVRWGYVSOMED-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1cc(C#N)c[nH]1	ZINC001574771938	950947509	/nfs/dbraw/zinc/94/75/09/950947509.db2.gz	NJMVRWGYVSOMED-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](C[N@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001574772143	950959766	/nfs/dbraw/zinc/95/97/66/950959766.db2.gz	PZXHHBLBBKTNOR-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](C[N@@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001574772143	950959782	/nfs/dbraw/zinc/95/97/82/950959782.db2.gz	PZXHHBLBBKTNOR-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@]1(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC[N@H+](Cc2ccccc2C#N)C1	ZINC001571121147	952516283	/nfs/dbraw/zinc/51/62/83/952516283.db2.gz	WZLMSEPJVZRRMT-LJQANCHMSA-N	1	1	376.424	1.461	20	30		GDEDMO
C[C@@]1(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC[N@@H+](Cc2ccccc2C#N)C1	ZINC001571121147	952516287	/nfs/dbraw/zinc/51/62/87/952516287.db2.gz	WZLMSEPJVZRRMT-LJQANCHMSA-N	1	1	376.424	1.461	20	30		GDEDMO
CC[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1cccc(S(N)(=O)=O)c1	ZINC000183027981	530808763	/nfs/dbraw/zinc/80/87/63/530808763.db2.gz	LUHLZDLTMVZSCF-AWEZNQCLSA-N	1	1	378.479	1.947	20	30		GDEDMO
N#Cc1cc(Cl)ccc1S(=O)(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1	ZINC000157084071	531206141	/nfs/dbraw/zinc/20/61/41/531206141.db2.gz	JCPGKBDKSBEXDA-LBPRGKRZSA-N	1	1	384.889	1.077	20	30		GDEDMO
NS(=O)(=O)NC[C@@H]1CCC[N@H+](CC#Cc2ccc(C(F)(F)F)cc2)C1	ZINC000267364245	531421943	/nfs/dbraw/zinc/42/19/43/531421943.db2.gz	IWDLAAXOWXUZCX-AWEZNQCLSA-N	1	1	375.416	1.562	20	30		GDEDMO
NS(=O)(=O)NC[C@@H]1CCC[N@@H+](CC#Cc2ccc(C(F)(F)F)cc2)C1	ZINC000267364245	531421947	/nfs/dbraw/zinc/42/19/47/531421947.db2.gz	IWDLAAXOWXUZCX-AWEZNQCLSA-N	1	1	375.416	1.562	20	30		GDEDMO
C[C@H](O)C[N@@H+]1CCN(C(=O)COc2cccc(Br)c2C#N)[C@@H](C)C1	ZINC000451037089	531536992	/nfs/dbraw/zinc/53/69/92/531536992.db2.gz	JFEPZUJJHIJIEV-STQMWFEESA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@H](O)C[N@H+]1CCN(C(=O)COc2cccc(Br)c2C#N)[C@@H](C)C1	ZINC000451037089	531536999	/nfs/dbraw/zinc/53/69/99/531536999.db2.gz	JFEPZUJJHIJIEV-STQMWFEESA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@H](CO)[N@H+]1CCCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000451084143	531544338	/nfs/dbraw/zinc/54/43/38/531544338.db2.gz	JHOKQVPXDREUBB-CYBMUJFWSA-N	1	1	396.285	1.615	20	30		GDEDMO
C[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000451116990	531551947	/nfs/dbraw/zinc/55/19/47/531551947.db2.gz	RZQPWJNKBHIWQW-SNVBAGLBSA-N	1	1	376.251	1.832	20	30		GDEDMO
C[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000451116990	531551950	/nfs/dbraw/zinc/55/19/50/531551950.db2.gz	RZQPWJNKBHIWQW-SNVBAGLBSA-N	1	1	376.251	1.832	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)NCC[N@H+]2CC=CCC2)cc1Br	ZINC000288547259	532296076	/nfs/dbraw/zinc/29/60/76/532296076.db2.gz	WDUYTHAVDVOMEO-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)NCC[N@@H+]2CC=CCC2)cc1Br	ZINC000288547259	532296078	/nfs/dbraw/zinc/29/60/78/532296078.db2.gz	WDUYTHAVDVOMEO-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
N#Cc1ccc([C@@H](O)C[NH+]2CCN(c3ccc(-c4nn[nH]n4)cc3F)CC2)cc1	ZINC000822825961	606859909	/nfs/dbraw/zinc/85/99/09/606859909.db2.gz	RFCUZHITVYILDO-IBGZPJMESA-N	1	1	393.426	1.733	20	30		GDEDMO
C[N@@H+]1CC[C@H](NC(=O)N2CC[C@H](S(N)(=O)=O)C2)[C@H]1c1ccc(Cl)cc1	ZINC000328864633	645283528	/nfs/dbraw/zinc/28/35/28/645283528.db2.gz	ZJGVSIILUIWOBX-SOUVJXGZSA-N	1	1	386.905	1.362	20	30		GDEDMO
C[N@H+]1CC[C@H](NC(=O)N2CC[C@H](S(N)(=O)=O)C2)[C@H]1c1ccc(Cl)cc1	ZINC000328864633	645283529	/nfs/dbraw/zinc/28/35/29/645283529.db2.gz	ZJGVSIILUIWOBX-SOUVJXGZSA-N	1	1	386.905	1.362	20	30		GDEDMO
C[N@@H+]1CC[C@H](NC(=O)N2CC[C@H](S(N)(=O)=O)C2)[C@@H]1c1ccc(Cl)cc1	ZINC000328864629	645283615	/nfs/dbraw/zinc/28/36/15/645283615.db2.gz	ZJGVSIILUIWOBX-KKUMJFAQSA-N	1	1	386.905	1.362	20	30		GDEDMO
C[N@H+]1CC[C@H](NC(=O)N2CC[C@H](S(N)(=O)=O)C2)[C@@H]1c1ccc(Cl)cc1	ZINC000328864629	645283618	/nfs/dbraw/zinc/28/36/18/645283618.db2.gz	ZJGVSIILUIWOBX-KKUMJFAQSA-N	1	1	386.905	1.362	20	30		GDEDMO
C[C@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)COc1cccc(Br)c1C#N	ZINC000416306831	645902280	/nfs/dbraw/zinc/90/22/80/645902280.db2.gz	KDJQTLRIFUJLKY-STQMWFEESA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)COc1cccc(Br)c1C#N	ZINC000416306831	645902283	/nfs/dbraw/zinc/90/22/83/645902283.db2.gz	KDJQTLRIFUJLKY-STQMWFEESA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@H+]1C	ZINC000580103345	651897154	/nfs/dbraw/zinc/89/71/54/651897154.db2.gz	DTUCXGZTTHPLNE-GWCFXTLKSA-N	1	1	379.258	1.858	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1C[N@H+]2CCN1CCC2	ZINC000597627476	652455113	/nfs/dbraw/zinc/45/51/13/652455113.db2.gz	UVDJGZKWUHJJSP-ZDUSSCGKSA-N	1	1	393.285	1.206	20	30		GDEDMO
Cn1nc(Br)cc1C[NH2+][C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	ZINC000785520541	654919727	/nfs/dbraw/zinc/91/97/27/654919727.db2.gz	KVCQRDAKQXCCBF-HNNXBMFYSA-N	1	1	388.269	1.945	20	30		GDEDMO
C#CCOCCNC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000786412431	654939283	/nfs/dbraw/zinc/93/92/83/654939283.db2.gz	KRXSKZNTAWAPDU-UHFFFAOYSA-N	1	1	382.258	1.215	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000831637371	654990345	/nfs/dbraw/zinc/99/03/45/654990345.db2.gz	NXZMYQMHATZJMU-UHFFFAOYSA-N	1	1	388.262	1.693	20	30		GDEDMO
C#CCNS(=O)(=O)N1CC[NH+](CCCSc2ccccc2Cl)CC1	ZINC000761032094	655131531	/nfs/dbraw/zinc/13/15/31/655131531.db2.gz	XYLKXNSGPBXTMD-UHFFFAOYSA-N	1	1	387.958	1.907	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@H+](C)C[C@@H]2C)s1	ZINC000820231777	655405458	/nfs/dbraw/zinc/40/54/58/655405458.db2.gz	HVVKKXKBCGPZRW-ZFWWWQNUSA-N	1	1	385.555	1.554	20	30		GDEDMO
C#C[C@@H](NC(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1)c1ccc(Br)cc1	ZINC000820611194	655412698	/nfs/dbraw/zinc/41/26/98/655412698.db2.gz	HXEUNVYYVAQDCZ-ARFHVFGLSA-N	1	1	378.270	1.584	20	30		GDEDMO
C[NH+](C)CCN(Cc1ccc(C#N)cc1)S(=O)(=O)N=S1(=O)CCCC1	ZINC000866502273	655947628	/nfs/dbraw/zinc/94/76/28/655947628.db2.gz	HPVJBAWSXUHEPU-UHFFFAOYSA-N	1	1	384.527	1.428	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1	ZINC000866800514	655965164	/nfs/dbraw/zinc/96/51/64/655965164.db2.gz	SRDMATMEDISIFX-IHRRRGAJSA-N	1	1	375.897	1.858	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1	ZINC000866800514	655965165	/nfs/dbraw/zinc/96/51/65/655965165.db2.gz	SRDMATMEDISIFX-IHRRRGAJSA-N	1	1	375.897	1.858	20	30		GDEDMO
C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)N=[S@](C)(=O)C1CCCCC1	ZINC000922027121	656443632	/nfs/dbraw/zinc/44/36/32/656443632.db2.gz	ZOHJTRTYZQKADO-HSZRJFAPSA-N	1	1	375.560	1.691	20	30		GDEDMO
CN1CCN(C(=O)Cc2ccc(Br)cc2C#N)CC[N@@H+](C)CC1	ZINC000888980815	657963642	/nfs/dbraw/zinc/96/36/42/657963642.db2.gz	QRPHFJJBOXNUSY-UHFFFAOYSA-N	1	1	379.302	1.569	20	30		GDEDMO
COC(=O)[C@H]1C[NH2+]CCCN1S(=O)(=O)c1c(C#N)sc2ccccc21	ZINC000903498186	659318920	/nfs/dbraw/zinc/31/89/20/659318920.db2.gz	BFVFGHCBOOWKPA-GFCCVEGCSA-N	1	1	379.463	1.299	20	30		GDEDMO
CN(CCC#N)C[C@@H](O)C[NH2+]Cc1ccn(-c2ccc(Br)cc2)n1	ZINC000905478016	659456624	/nfs/dbraw/zinc/45/66/24/659456624.db2.gz	HBJDODQHIACLSF-KRWDZBQOSA-N	1	1	392.301	1.931	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)NCC[NH+]2CCC(O)CC2)ccc1Br	ZINC000907228692	659703565	/nfs/dbraw/zinc/70/35/65/659703565.db2.gz	GXZHXHDWLRBASV-UHFFFAOYSA-N	1	1	388.287	1.056	20	30		GDEDMO
C=C(Cl)CSc1nc(C)c(CC(=O)N2CC[N@@H+](C)C[C@@H]2CO)s1	ZINC000912735605	660050596	/nfs/dbraw/zinc/05/05/96/660050596.db2.gz	BGUIFRVNFHUOCL-GFCCVEGCSA-N	1	1	375.947	1.974	20	30		GDEDMO
C=C(Cl)CSc1nc(C)c(CC(=O)N2CC[N@H+](C)C[C@@H]2CO)s1	ZINC000912735605	660050597	/nfs/dbraw/zinc/05/05/97/660050597.db2.gz	BGUIFRVNFHUOCL-GFCCVEGCSA-N	1	1	375.947	1.974	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1nc(Cl)cnc1C#N)CCC2	ZINC001164814189	720215897	/nfs/dbraw/zinc/21/58/97/720215897.db2.gz	UCWYIHRAPDZPIE-UHFFFAOYSA-N	1	1	387.875	1.809	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(C(C)C)ccc3C#N)C2)C1	ZINC001164719304	720219635	/nfs/dbraw/zinc/21/96/35/720219635.db2.gz	QVUUEQLSAKGLSO-NRFANRHFSA-N	1	1	385.512	1.741	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(C(C)C)ccc3C#N)C2)C1	ZINC001164719304	720219638	/nfs/dbraw/zinc/21/96/38/720219638.db2.gz	QVUUEQLSAKGLSO-NRFANRHFSA-N	1	1	385.512	1.741	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ccc(C4(C#N)CCC4)cn3)C2)C1	ZINC001164719424	720248310	/nfs/dbraw/zinc/24/83/10/720248310.db2.gz	NDTCXGSNFYUYOA-NRFANRHFSA-N	1	1	397.523	1.692	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ccc(C4(C#N)CCC4)cn3)C2)C1	ZINC001164719424	720248316	/nfs/dbraw/zinc/24/83/16/720248316.db2.gz	NDTCXGSNFYUYOA-NRFANRHFSA-N	1	1	397.523	1.692	20	30		GDEDMO
Cc1nc(C#N)cc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1	ZINC001164747126	720859299	/nfs/dbraw/zinc/85/92/99/720859299.db2.gz	HZKQQSKEADGYOD-QXAKKESOSA-N	1	1	378.484	1.628	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1	ZINC001164866997	721077673	/nfs/dbraw/zinc/07/76/73/721077673.db2.gz	WINZXWNPICKAML-ZWKOTPCHSA-N	1	1	380.408	1.736	20	30		GDEDMO
C=CCOC[C@@H]1CCC[C@]12CN(c1ccnc(N3CC[NH+](C)CC3)n1)CCO2	ZINC001164978960	722169639	/nfs/dbraw/zinc/16/96/39/722169639.db2.gz	SMYFTQGUAKPEQF-RXVVDRJESA-N	1	1	387.528	1.807	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@@H]2C[C@H]3C[C@@H](C2)N(c2cc[nH+]cc2-c2nn[nH]n2)C3)c[nH]1	ZINC001571293780	946116078	/nfs/dbraw/zinc/11/60/78/946116078.db2.gz	RMSSORCHEGEJSE-LNSITVRQSA-N	1	1	389.423	1.249	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+]1CC[C@@H](NC(=O)c2ccc(C#N)[nH]2)C1	ZINC001571310119	946461346	/nfs/dbraw/zinc/46/13/46/946461346.db2.gz	VXBURPRJLJMOGZ-OAHLLOKOSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@H+]1CC[C@@H](NC(=O)c2ccc(C#N)[nH]2)C1	ZINC001571310119	946461355	/nfs/dbraw/zinc/46/13/55/946461355.db2.gz	VXBURPRJLJMOGZ-OAHLLOKOSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CCCCCC(=O)N[C@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@@H]1O	ZINC001573283209	946710559	/nfs/dbraw/zinc/71/05/59/946710559.db2.gz	GFIOGZISQDIDST-ROUUACIJSA-N	1	1	382.468	1.112	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)NCCC[C@@H]1CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573287006	946823046	/nfs/dbraw/zinc/82/30/46/946823046.db2.gz	KDCOLKHLLREMBV-LSDHHAIUSA-N	1	1	383.456	1.165	20	30		GDEDMO
C#Cc1ccc(C(=O)N2CCC[C@@H](N(C)c3cc[nH+]cc3-c3nn[nH]n3)C2)cc1	ZINC001573287248	946833441	/nfs/dbraw/zinc/83/34/41/946833441.db2.gz	GWQHOHFDYJECSQ-QGZVFWFLSA-N	1	1	387.447	1.984	20	30		GDEDMO
C=C(C)CC[N@H+]1C[C@H]2[C@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573293839	946969355	/nfs/dbraw/zinc/96/93/55/946969355.db2.gz	LEKMWSNXNOFRCX-KRXQYRFLSA-N	1	1	381.484	1.943	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2CC[C@@H](NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@@H]2C1	ZINC001573294373	946986334	/nfs/dbraw/zinc/98/63/34/946986334.db2.gz	ADEDPPXTVOAKOA-IACUBPJLSA-N	1	1	375.864	1.778	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)[C@@H]1C	ZINC001573294557	946992552	/nfs/dbraw/zinc/99/25/52/946992552.db2.gz	HSQUDEKSWJDIDR-RMRKRWHISA-N	1	1	383.456	1.326	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@@H]1CC[N@H+]2Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567972	947062147	/nfs/dbraw/zinc/06/21/47/947062147.db2.gz	VULIYICCKZYTQT-JLZZUVOBSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1[N@@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2	ZINC001573573492	947121390	/nfs/dbraw/zinc/12/13/90/947121390.db2.gz	OCFUORNWVHGTNO-FXHACXQTSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@@H]1C[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CCC1(F)F	ZINC001573582566	947193349	/nfs/dbraw/zinc/19/33/49/947193349.db2.gz	FJVUZHDUCKMCRR-SWLSCSKDSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@@H]1CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)s1	ZINC001573309502	947199862	/nfs/dbraw/zinc/19/98/62/947199862.db2.gz	JOFYJTJDAHGHCU-YVEFUNNKSA-N	1	1	376.486	1.336	20	30		GDEDMO
C[C@H](C#N)C(=O)NCc1ccccc1CN(C)c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573585063	947243894	/nfs/dbraw/zinc/24/38/94/947243894.db2.gz	KASUMQTXXLHCPC-CYBMUJFWSA-N	1	1	376.424	1.674	20	30		GDEDMO
C=CC[N@H+](C)CCN(CC)CC(=O)Nc1ccc(-c2nn[nH]n2)c(Cl)c1	ZINC001573342358	947542390	/nfs/dbraw/zinc/54/23/90/947542390.db2.gz	WWQASHDYFOMKCN-UHFFFAOYSA-N	1	1	377.880	1.898	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CC2(C1)CC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2	ZINC001573351163	947611129	/nfs/dbraw/zinc/61/11/29/947611129.db2.gz	NJACOYQVDVZKRZ-MSOLQXFVSA-N	1	1	394.479	1.492	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1cccc(-c2nn[nH]n2)c1	ZINC001573351396	947614763	/nfs/dbraw/zinc/61/47/63/947614763.db2.gz	MPESXTUFODOPLH-GFEQUFNTSA-N	1	1	394.479	1.679	20	30		GDEDMO
CC(C)(C)C#CC(=O)N1CC[C@H]2CC[C@@H](C1)N2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573793745	949304520	/nfs/dbraw/zinc/30/45/20/949304520.db2.gz	XWHUCETZGLULMF-CABCVRRESA-N	1	1	379.468	1.881	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001575890782	949963337	/nfs/dbraw/zinc/96/33/37/949963337.db2.gz	ZVSINIRATCGCID-DYVFJYSZSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2ccc(C#N)[nH]2)CCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001575892232	950060805	/nfs/dbraw/zinc/06/08/05/950060805.db2.gz	UQQLXMFMSMSZLR-CXAGYDPISA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H]1CCN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC[N@@H+]1Cc1ccccc1	ZINC001576215494	950703242	/nfs/dbraw/zinc/70/32/42/950703242.db2.gz	VTAWSDIIDGTQMN-CQSZACIVSA-N	1	1	375.440	1.629	20	30		GDEDMO
C[C@@H]1CCN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC[N@H+]1Cc1ccccc1	ZINC001576215494	950703257	/nfs/dbraw/zinc/70/32/57/950703257.db2.gz	VTAWSDIIDGTQMN-CQSZACIVSA-N	1	1	375.440	1.629	20	30		GDEDMO
CN(CCC#N)C(=O)CC[NH+]1CCN(c2nnc(C(F)(F)F)s2)CC1	ZINC000186793600	530862768	/nfs/dbraw/zinc/86/27/68/530862768.db2.gz	DRVSQYRUZXWJBE-UHFFFAOYSA-N	1	1	376.408	1.441	20	30		GDEDMO
COCCC[N@@H+](C)CCNS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F	ZINC000266194149	531322873	/nfs/dbraw/zinc/32/28/73/531322873.db2.gz	NJHSIRMMTKUTAC-UHFFFAOYSA-N	1	1	379.404	1.824	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(C#N)c(Br)c2)C1	ZINC000278790042	531389269	/nfs/dbraw/zinc/38/92/69/531389269.db2.gz	MEXJBBOLGGXENW-LBPRGKRZSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(C#N)c(Br)c2)C1	ZINC000278790042	531389272	/nfs/dbraw/zinc/38/92/72/531389272.db2.gz	MEXJBBOLGGXENW-LBPRGKRZSA-N	1	1	388.287	1.320	20	30		GDEDMO
C[N@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1	ZINC000293561924	531429207	/nfs/dbraw/zinc/42/92/07/531429207.db2.gz	CWLSZWQZCSXPEH-XHDPSFHLSA-N	1	1	391.269	1.812	20	30		GDEDMO
C#CC[N@@H+](C)CCCN[C@@H](C)c1ccc(Br)c(S(N)(=O)=O)c1	ZINC000294974683	531512273	/nfs/dbraw/zinc/51/22/73/531512273.db2.gz	KDVANWVWEZFUHG-LBPRGKRZSA-N	1	1	388.331	1.702	20	30		GDEDMO
C#CC[N@H+](C)CCCN[C@@H](C)c1ccc(Br)c(S(N)(=O)=O)c1	ZINC000294974683	531512278	/nfs/dbraw/zinc/51/22/78/531512278.db2.gz	KDVANWVWEZFUHG-LBPRGKRZSA-N	1	1	388.331	1.702	20	30		GDEDMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)COc2cccc(Br)c2C#N)[C@H](C)C1	ZINC000451037086	531535725	/nfs/dbraw/zinc/53/57/25/531535725.db2.gz	JFEPZUJJHIJIEV-CHWSQXEVSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H](O)C[N@H+]1CCN(C(=O)COc2cccc(Br)c2C#N)[C@H](C)C1	ZINC000451037086	531535737	/nfs/dbraw/zinc/53/57/37/531535737.db2.gz	JFEPZUJJHIJIEV-CHWSQXEVSA-N	1	1	396.285	1.613	20	30		GDEDMO
C=CCS(=O)(=O)CC[NH2+][C@@H](CC)c1ccc(Cl)c(S(=O)(=O)NC)c1	ZINC000281008602	531566826	/nfs/dbraw/zinc/56/68/26/531566826.db2.gz	YKJGYOFEJAJSGA-AWEZNQCLSA-N	1	1	394.946	1.890	20	30		GDEDMO
C=CCNC(=O)C[NH2+]Cc1cc(Br)ccc1O[C@@H](C)C(=O)NC	ZINC000295435106	531577150	/nfs/dbraw/zinc/57/71/50/531577150.db2.gz	OZQHEKPSOKKDRY-NSHDSACASA-N	1	1	384.274	1.354	20	30		GDEDMO
C[C@H]1CC[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000556128214	531588550	/nfs/dbraw/zinc/58/85/50/531588550.db2.gz	APVOVHWYAJEGTI-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
C[N@@H+]1CCC[C@H](NS(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000590745009	531695295	/nfs/dbraw/zinc/69/52/95/531695295.db2.gz	NDIZQRWZRLRFOA-JTQLQIEISA-N	1	1	376.251	1.832	20	30		GDEDMO
C[N@H+]1CCC[C@H](NS(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000590745009	531695302	/nfs/dbraw/zinc/69/53/02/531695302.db2.gz	NDIZQRWZRLRFOA-JTQLQIEISA-N	1	1	376.251	1.832	20	30		GDEDMO
N#Cc1ccc(NCC[N@H+]2CCc3sccc3C2)c(CS(N)(=O)=O)c1	ZINC000603275944	532086672	/nfs/dbraw/zinc/08/66/72/532086672.db2.gz	DJBQPVZVPXOAPG-UHFFFAOYSA-N	1	1	376.507	1.878	20	30		GDEDMO
NS(=O)(=O)c1cccc(NC(=O)CC[N@H+]2CCS[C@@H]3COCC[C@@H]32)c1	ZINC000330177917	532117621	/nfs/dbraw/zinc/11/76/21/532117621.db2.gz	LCYHTYKAYKUVHS-LSDHHAIUSA-N	1	1	385.511	1.518	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)NC[C@H]1C[N@H+](C)CCN1C	ZINC000286886407	532183524	/nfs/dbraw/zinc/18/35/24/532183524.db2.gz	IRSPJKXAPULFHD-ZDUSSCGKSA-N	1	1	384.933	1.278	20	30		GDEDMO
CC(C)[NH+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1	ZINC000287650677	532230982	/nfs/dbraw/zinc/23/09/82/532230982.db2.gz	ZYTLKENSYOUGED-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1ccccc1N1CC[NH+](CCOc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000737727458	598253709	/nfs/dbraw/zinc/25/37/09/598253709.db2.gz	NGQPKBHIWZCTPA-UHFFFAOYSA-N	1	1	375.436	1.939	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@@H](Oc1ccccc1-c1nn[nH]n1)C(C)C	ZINC000735374149	598295259	/nfs/dbraw/zinc/29/52/59/598295259.db2.gz	DIWSLHXPZVRPPN-QAPCUYQASA-N	1	1	383.452	1.911	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)[C@@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1	ZINC000823849794	609255801	/nfs/dbraw/zinc/25/58/01/609255801.db2.gz	AESPLHFDIXOYTM-ROUUACIJSA-N	1	1	380.452	1.476	20	30		GDEDMO
C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N(C)Cc1ccc(Br)cc1	ZINC000262783978	645139024	/nfs/dbraw/zinc/13/90/24/645139024.db2.gz	LTDGCBABZNGXCH-MRXNPFEDSA-N	1	1	380.334	1.456	20	30		GDEDMO
CO[C@H]1C[C@@H](C(=O)NCCNS(=O)(=O)c2cc(C)sc2C)[N@@H+](C)C1	ZINC000328976078	645292048	/nfs/dbraw/zinc/29/20/48/645292048.db2.gz	QCLFSNLNJPIOKG-STQMWFEESA-N	1	1	375.516	1.319	20	30		GDEDMO
CC[N@H+]1CCC[C@H](NC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)C1	ZINC000330687360	645400388	/nfs/dbraw/zinc/40/03/88/645400388.db2.gz	TWMYKUQOQCDAGX-NSHDSACASA-N	1	1	390.303	1.885	20	30		GDEDMO
N#C[C@@H]1CC[C@@H]([NH+]2CCN(c3ncc(I)cn3)CC2)C1	ZINC000602957948	652661470	/nfs/dbraw/zinc/66/14/70/652661470.db2.gz	WENLJPJEDGCPJP-DGCLKSJQSA-N	1	1	383.237	1.895	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cnc([C@@H]2CCCO2)s1	ZINC000755521316	654994260	/nfs/dbraw/zinc/99/42/60/654994260.db2.gz	OWXSDKQJCGXTAA-AWEZNQCLSA-N	1	1	383.543	1.515	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC1CCN(c2cc(C)[nH+]c(C)n2)CC1	ZINC000808411577	655108686	/nfs/dbraw/zinc/10/86/86/655108686.db2.gz	CYFQNVFTIJDVMD-UHFFFAOYSA-N	1	1	396.289	1.203	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1cc(Br)ccc1F	ZINC000836991181	655162331	/nfs/dbraw/zinc/16/23/31/655162331.db2.gz	GSGGVEGZFOEGJU-DYVFJYSZSA-N	1	1	397.288	1.953	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1cc(Br)ccc1F	ZINC000836991181	655162334	/nfs/dbraw/zinc/16/23/34/655162334.db2.gz	GSGGVEGZFOEGJU-DYVFJYSZSA-N	1	1	397.288	1.953	20	30		GDEDMO
C=C(Cl)CSc1nc(C)c(CC(=O)N2CC[NH+](CCO)CC2)s1	ZINC000819087057	655385266	/nfs/dbraw/zinc/38/52/66/655385266.db2.gz	CDBGGVDWYFNOEY-UHFFFAOYSA-N	1	1	375.947	1.975	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000843897573	655402815	/nfs/dbraw/zinc/40/28/15/655402815.db2.gz	ZXHYKKCMOCPPRL-UHFFFAOYSA-N	1	1	392.308	1.343	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@@H+](C)[C@@H](C)C2)s1	ZINC000820242597	655406042	/nfs/dbraw/zinc/40/60/42/655406042.db2.gz	WBDBWKQRBYTRPZ-UONOGXRCSA-N	1	1	385.555	1.696	20	30		GDEDMO
C#CCC[N@@H+](CCOC)CC(=O)NCC(=O)Nc1ccccc1Br	ZINC000852751869	655622279	/nfs/dbraw/zinc/62/22/79/655622279.db2.gz	JAMKYZKPGDIRMX-UHFFFAOYSA-N	1	1	396.285	1.476	20	30		GDEDMO
C#CCC[N@H+](CCOC)CC(=O)NCC(=O)Nc1ccccc1Br	ZINC000852751869	655622281	/nfs/dbraw/zinc/62/22/81/655622281.db2.gz	JAMKYZKPGDIRMX-UHFFFAOYSA-N	1	1	396.285	1.476	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@@H+](CCO)C[C@H]1C	ZINC000868810205	656170045	/nfs/dbraw/zinc/17/00/45/656170045.db2.gz	QBELKYAPEVYHKL-ZIAGYGMSSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@H+](CCO)C[C@H]1C	ZINC000868810205	656170047	/nfs/dbraw/zinc/17/00/47/656170047.db2.gz	QBELKYAPEVYHKL-ZIAGYGMSSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@@H+]2CCC[C@@H](C)C2)s1	ZINC000874040808	656438367	/nfs/dbraw/zinc/43/83/67/656438367.db2.gz	GLXBDKFZSXPECA-CQSZACIVSA-N	1	1	385.555	1.603	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@H+]3CCCC[C@@H]23)s1	ZINC000874050503	656439158	/nfs/dbraw/zinc/43/91/58/656439158.db2.gz	RIOPWWKANITCDK-GJZGRUSLSA-N	1	1	383.539	1.498	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)[C@@H](NC(C)=O)c2cccc(Br)c2)C1	ZINC000923599626	656574783	/nfs/dbraw/zinc/57/47/83/656574783.db2.gz	XYMRLQOMAPUGJG-SJORKVTESA-N	1	1	392.297	1.840	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)[C@@H](NC(C)=O)c2cccc(Br)c2)C1	ZINC000923599626	656574788	/nfs/dbraw/zinc/57/47/88/656574788.db2.gz	XYMRLQOMAPUGJG-SJORKVTESA-N	1	1	392.297	1.840	20	30		GDEDMO
N#Cc1ccc(NC(=O)CC[N@H+]2CC[C@@H]3CS(=O)(=O)C[C@@H]3C2)cc1Cl	ZINC000879934847	656843559	/nfs/dbraw/zinc/84/35/59/656843559.db2.gz	YHUWSDTXTKYLSU-KGLIPLIRSA-N	1	1	381.885	1.907	20	30		GDEDMO
COC(=O)[C@H]1CN(C(=O)Nc2ccc(Br)c(C#N)n2)CC[N@@H+](C)C1	ZINC000883113130	657272894	/nfs/dbraw/zinc/27/28/94/657272894.db2.gz	JVBLYRWHGDNPNF-SNVBAGLBSA-N	1	1	396.245	1.284	20	30		GDEDMO
C=CCCC[N@@H+](CC)CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C	ZINC000934644698	657370655	/nfs/dbraw/zinc/37/06/55/657370655.db2.gz	GXEJASFMAZOAKJ-UHFFFAOYSA-N	1	1	388.555	1.999	20	30		GDEDMO
C=CCCC[N@H+](CC)CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C	ZINC000934644698	657370658	/nfs/dbraw/zinc/37/06/58/657370658.db2.gz	GXEJASFMAZOAKJ-UHFFFAOYSA-N	1	1	388.555	1.999	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)CCN1c1nc(Cl)c(C#N)s1	ZINC001051196680	657765184	/nfs/dbraw/zinc/76/51/84/657765184.db2.gz	LPHNTSXFGPYYGB-WISYIIOYSA-N	1	1	383.905	1.471	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)CCN1c1nc(Cl)c(C#N)s1	ZINC001051196680	657765192	/nfs/dbraw/zinc/76/51/92/657765192.db2.gz	LPHNTSXFGPYYGB-WISYIIOYSA-N	1	1	383.905	1.471	20	30		GDEDMO
Cc1nc(C=NNC(=S)NCCC[NH+]2CCOCC2)c(Br)[nH]1	ZINC000901138622	659195871	/nfs/dbraw/zinc/19/58/71/659195871.db2.gz	JPRAEASMNQOOCN-UHFFFAOYSA-N	1	1	389.323	1.001	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1CC[C@]2(C1)C[N@@H+](CC1CC1)C[C@H]2COC	ZINC001164816593	720194291	/nfs/dbraw/zinc/19/42/91/720194291.db2.gz	LTOXPDGBPJUDOF-HRAATJIYSA-N	1	1	380.496	1.967	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1CC[C@@]2(C1)C[N@@H+](CC1CC1)C[C@@H]2COC	ZINC001164816597	720195077	/nfs/dbraw/zinc/19/50/77/720195077.db2.gz	LTOXPDGBPJUDOF-IERDGZPVSA-N	1	1	380.496	1.967	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3cc(Cl)ncc3C#N)C2)C1	ZINC001164719298	720218318	/nfs/dbraw/zinc/21/83/18/720218318.db2.gz	QSIQQSNFHPBQBE-GOSISDBHSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3cc(Cl)ncc3C#N)C2)C1	ZINC001164719298	720218321	/nfs/dbraw/zinc/21/83/21/720218321.db2.gz	QSIQQSNFHPBQBE-GOSISDBHSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ccc4[nH]c(C#N)cc4n3)C2)C1	ZINC001164720988	720280794	/nfs/dbraw/zinc/28/07/94/720280794.db2.gz	GTZGYJCQLKQNAT-FQEVSTJZSA-N	1	1	382.468	1.099	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ccc4[nH]c(C#N)cc4n3)C2)C1	ZINC001164720988	720280798	/nfs/dbraw/zinc/28/07/98/720280798.db2.gz	GTZGYJCQLKQNAT-FQEVSTJZSA-N	1	1	382.468	1.099	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc4c(cc3C#N)CCC4)C2)C1	ZINC001164722253	720284651	/nfs/dbraw/zinc/28/46/51/720284651.db2.gz	OZJSQPVTPWIGRH-OAQYLSRUSA-N	1	1	383.496	1.107	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc4c(cc3C#N)CCC4)C2)C1	ZINC001164722253	720284655	/nfs/dbraw/zinc/28/46/55/720284655.db2.gz	OZJSQPVTPWIGRH-OAQYLSRUSA-N	1	1	383.496	1.107	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@H]2C1	ZINC001164765962	721196580	/nfs/dbraw/zinc/19/65/80/721196580.db2.gz	ITNHRLXYUWNSAA-ROUUACIJSA-N	1	1	380.496	1.689	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3cc(Cl)cc(C#N)n3)CC2)C1	ZINC001164869328	721269455	/nfs/dbraw/zinc/26/94/55/721269455.db2.gz	KHWQEWWTTGJMMA-UHFFFAOYSA-N	1	1	391.903	1.614	20	30		GDEDMO
Cc1cnc(N2CC[C@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)c(C=NO)c1	ZINC001164899393	721426891	/nfs/dbraw/zinc/42/68/91/721426891.db2.gz	YLAMUFFLDPUMBR-CTNGQTDRSA-N	1	1	387.528	1.964	20	30		GDEDMO
COc1nc(N2CCC3(CC2)COCC[N@@H+](Cc2ccncc2)C3)ncc1C#N	ZINC001164961185	722053989	/nfs/dbraw/zinc/05/39/89/722053989.db2.gz	USZBLBNPSYESNY-UHFFFAOYSA-N	1	1	394.479	1.871	20	30		GDEDMO
C=CCOC[C@@H]1CCC[C@@]12CN(c1ccnc(N3CC[NH+](C)CC3)n1)CCO2	ZINC001164978958	722169646	/nfs/dbraw/zinc/16/96/46/722169646.db2.gz	SMYFTQGUAKPEQF-GHTZIAJQSA-N	1	1	387.528	1.807	20	30		GDEDMO
N#Cc1cc(C(=O)N2CC[C@H]3C[N@@H+](Cc4ccc(-c5nn[nH]n5)cc4)C[C@H]32)c[nH]1	ZINC001571288517	945988149	/nfs/dbraw/zinc/98/81/49/945988149.db2.gz	PUSSMQJXLJXKML-MAUKXSAKSA-N	1	1	388.435	1.413	20	30		GDEDMO
CC[C@@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC[N@H+]1Cc1ccc(C#N)cc1	ZINC001571298655	946224241	/nfs/dbraw/zinc/22/42/41/946224241.db2.gz	IMOZPAMZXNQETN-MAUKXSAKSA-N	1	1	390.451	1.849	20	30		GDEDMO
C#CCC[NH+]1CCN([C@H](C)C(=O)Nc2sc3c(c2-c2nn[nH]n2)CCC3)CC1	ZINC000823844650	946491758	/nfs/dbraw/zinc/49/17/58/946491758.db2.gz	FJYCSGNNGAKPRD-CYBMUJFWSA-N	1	1	399.524	1.385	20	30		GDEDMO
C#CCOCCC(=O)NCC[C@H]1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573288497	946867299	/nfs/dbraw/zinc/86/72/99/946867299.db2.gz	LRZGEFBIJRHSPY-INIZCTEOSA-N	1	1	382.468	1.235	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@]2(CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)CCC[C@@H]12	ZINC001573294621	946994039	/nfs/dbraw/zinc/99/40/39/946994039.db2.gz	DUJOPSHKYISFJT-RHSMWYFYSA-N	1	1	375.864	1.922	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@H]1C[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CCC1(F)F	ZINC001573582562	947193323	/nfs/dbraw/zinc/19/33/23/947193323.db2.gz	FJVUZHDUCKMCRR-DOMZBBRYSA-N	1	1	389.410	1.600	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@H]1C[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CCC1(F)F	ZINC001573582568	947194130	/nfs/dbraw/zinc/19/41/30/947194130.db2.gz	FJVUZHDUCKMCRR-WFASDCNBSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)s1	ZINC001573309499	947199788	/nfs/dbraw/zinc/19/97/88/947199788.db2.gz	JOFYJTJDAHGHCU-PXAZEXFGSA-N	1	1	376.486	1.336	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CC[C@@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573310347	947222078	/nfs/dbraw/zinc/22/20/78/947222078.db2.gz	WWIYQXWCFYTKEP-AUUYWEPGSA-N	1	1	388.447	1.366	20	30		GDEDMO
C=CCOCC(=O)NC[C@@H]1CCCC[N@H+]1Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573343402	947557142	/nfs/dbraw/zinc/55/71/42/947557142.db2.gz	OUOQIXYYRFZJMY-INIZCTEOSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=CCOCC(=O)NC[C@@H]1CCCC[N@@H+]1Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573343402	947557147	/nfs/dbraw/zinc/55/71/47/947557147.db2.gz	OUOQIXYYRFZJMY-INIZCTEOSA-N	1	1	388.447	1.679	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2ccc(C#N)[nH]2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575892719	950081183	/nfs/dbraw/zinc/08/11/83/950081183.db2.gz	YQNZOYHSXFSIGP-SMDDNHRTSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001574995368	950506656	/nfs/dbraw/zinc/50/66/56/950506656.db2.gz	FGKQQJRSNZMPIB-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1ccc(F)cc1C[NH2+][C@@H]1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001571155501	952697556	/nfs/dbraw/zinc/69/75/56/952697556.db2.gz	UTJLFZFVMGHPIO-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#CCCN(CCC#N)C(=O)C[NH2+][C@H](CO)c1cccc(Br)c1	ZINC000183914967	530822018	/nfs/dbraw/zinc/82/20/18/530822018.db2.gz	BJZGTSGAYLHMTN-OAHLLOKOSA-N	1	1	379.258	1.728	20	30		GDEDMO
C[NH+]1CCN([C@H](CNS(=O)(=O)CC2(C#N)CCC2)c2cccs2)CC1	ZINC000521318099	531243285	/nfs/dbraw/zinc/24/32/85/531243285.db2.gz	MOYJZRDTDGXNKP-OAHLLOKOSA-N	1	1	382.555	1.650	20	30		GDEDMO
C[C@H](CNC(=O)c1cccc(C#N)c1Br)CN1CC[NH+](C)CC1	ZINC000448974137	531463842	/nfs/dbraw/zinc/46/38/42/531463842.db2.gz	AFOCUQRNOUPWAZ-CYBMUJFWSA-N	1	1	379.302	1.934	20	30		GDEDMO
CN1CC[NH+](CCCNC(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000449160409	531467097	/nfs/dbraw/zinc/46/70/97/531467097.db2.gz	BEKZRYLMVWLCQC-UHFFFAOYSA-N	1	1	395.301	1.453	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@@H]1C	ZINC000590236884	531684103	/nfs/dbraw/zinc/68/41/03/531684103.db2.gz	ZLAGBYJZDRCPJW-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@@H]1C	ZINC000590236884	531684111	/nfs/dbraw/zinc/68/41/11/531684111.db2.gz	ZLAGBYJZDRCPJW-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1C[N@H+](C)CCO1	ZINC000590237346	531684193	/nfs/dbraw/zinc/68/41/93/531684193.db2.gz	HRKAOQNRMKAGTA-IINYFYTJSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1C[N@@H+](C)CCO1	ZINC000590237346	531684203	/nfs/dbraw/zinc/68/42/03/531684203.db2.gz	HRKAOQNRMKAGTA-IINYFYTJSA-N	1	1	395.257	1.095	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2CC[C@H]3C[N@H+](C)C[C@H]32)ccc(Br)c1C#N	ZINC000591874306	531743350	/nfs/dbraw/zinc/74/33/50/531743350.db2.gz	FNLQSFHUWVTAQM-XHDPSFHLSA-N	1	1	391.269	1.730	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)C[C@@H]21	ZINC000592803134	531801445	/nfs/dbraw/zinc/80/14/45/531801445.db2.gz	VBNFZGRRJHBLIH-PXAZEXFGSA-N	1	1	389.297	1.919	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)NCCC[NH+]2CCOCC2)c1Br	ZINC000419637284	531947142	/nfs/dbraw/zinc/94/71/42/531947142.db2.gz	HUAWFEWLHCVKTB-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
C[C@@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419671569	531950896	/nfs/dbraw/zinc/95/08/96/531950896.db2.gz	GIBNAMZISKBQHT-QMTHXVAHSA-N	1	1	391.269	1.858	20	30		GDEDMO
C[N@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2)C1	ZINC000369673101	531970024	/nfs/dbraw/zinc/97/00/24/531970024.db2.gz	BVBUOVQGAVXKHL-MRXNPFEDSA-N	1	1	382.917	1.612	20	30		GDEDMO
CS[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cn2)C[C@H]1[NH+]1CCCC1	ZINC000289824499	532332617	/nfs/dbraw/zinc/33/26/17/532332617.db2.gz	JLUDMUGVTLPIEW-CVEARBPZSA-N	1	1	380.539	1.239	20	30		GDEDMO
COCC[N@H+](Cc1ccc(C#N)cc1)C[C@H](O)c1ccc(-c2nn[nH]n2)cc1	ZINC000821690326	606889833	/nfs/dbraw/zinc/88/98/33/606889833.db2.gz	FXVBWMADVSJUOC-IBGZPJMESA-N	1	1	378.436	1.920	20	30		GDEDMO
C[NH+](C)Cc1ccc(NC(=O)C(=O)NCC2(C#N)CC2)cc1Br	ZINC000555689028	650694707	/nfs/dbraw/zinc/69/47/07/650694707.db2.gz	JXVGNEIWXLBFRO-UHFFFAOYSA-N	1	1	379.258	1.869	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)C[C@H](O)c1cccc(Br)c1	ZINC000298551301	645223668	/nfs/dbraw/zinc/22/36/68/645223668.db2.gz	YTHNTKBOYJASPJ-RISCZKNCSA-N	1	1	384.274	1.815	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@H](O)c1cccc(Br)c1	ZINC000298551301	645223670	/nfs/dbraw/zinc/22/36/70/645223670.db2.gz	YTHNTKBOYJASPJ-RISCZKNCSA-N	1	1	384.274	1.815	20	30		GDEDMO
Cc1ncc(S(=O)(=O)NCC2([NH+]3CCSCC3)CCCC2)cc1C#N	ZINC000330194285	645347312	/nfs/dbraw/zinc/34/73/12/645347312.db2.gz	OQXJOKMMZGUPAG-UHFFFAOYSA-N	1	1	380.539	1.902	20	30		GDEDMO
C=CCN1CC[C@H]([NH+]2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)C1=O	ZINC000330377610	645354076	/nfs/dbraw/zinc/35/40/76/645354076.db2.gz	FHOQUBACIRCHMG-ZDUSSCGKSA-N	1	1	383.436	1.062	20	30		GDEDMO
C=C[C@@H](CO)NC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000455898856	647391411	/nfs/dbraw/zinc/39/14/11/647391411.db2.gz	NLGGRGHPPZTPGZ-LBPRGKRZSA-N	1	1	384.278	1.264	20	30		GDEDMO
Cn1cc(C[NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1C#N	ZINC000480355069	647844492	/nfs/dbraw/zinc/84/44/92/647844492.db2.gz	PNOZMTVDTSGYMG-UHFFFAOYSA-N	1	1	380.495	1.269	20	30		GDEDMO
C[NH+]1CCN([C@H](CNS(=O)(=O)CC2(CC#N)CC2)c2cccs2)CC1	ZINC000578026667	651766723	/nfs/dbraw/zinc/76/67/23/651766723.db2.gz	MJPAHCIQLHFHFY-OAHLLOKOSA-N	1	1	382.555	1.650	20	30		GDEDMO
C[NH+]1CCN(c2ncc(Br)cc2NC(=O)N2CC(C#N)C2)CC1	ZINC000590851377	652149779	/nfs/dbraw/zinc/14/97/79/652149779.db2.gz	QGSJRJGGHYJZDT-UHFFFAOYSA-N	1	1	379.262	1.583	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N[C@H]1CCC[N@H+](CCCO)C1	ZINC000593733026	652245706	/nfs/dbraw/zinc/24/57/06/652245706.db2.gz	UXHMVUPVIGJGPK-INIZCTEOSA-N	1	1	380.286	1.826	20	30		GDEDMO
CCN(C(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1CC[N@@H+](C)C1	ZINC000595105098	652391769	/nfs/dbraw/zinc/39/17/69/652391769.db2.gz	XJFUSZWDCNAMNY-CYBMUJFWSA-N	1	1	379.258	1.812	20	30		GDEDMO
CSCCNC(=S)NN=C(C)c1ccc(O)c(C[NH+]2CCOCC2)c1	ZINC000769604989	654472333	/nfs/dbraw/zinc/47/23/33/654472333.db2.gz	NFBAZICLALTLNN-UHFFFAOYSA-N	1	1	382.555	1.776	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(O)(c2scnc2Br)CC1	ZINC000797773112	655248519	/nfs/dbraw/zinc/24/85/19/655248519.db2.gz	HGMHRXAOLVTMEX-LBPRGKRZSA-N	1	1	398.326	1.813	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(O)(c2scnc2Br)CC1	ZINC000797773112	655248521	/nfs/dbraw/zinc/24/85/21/655248521.db2.gz	HGMHRXAOLVTMEX-LBPRGKRZSA-N	1	1	398.326	1.813	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)NCc1cc(Cl)cc(S(=O)(=O)CC)c1	ZINC000840379130	655286001	/nfs/dbraw/zinc/28/60/01/655286001.db2.gz	IHSNBWPUKMANNO-UHFFFAOYSA-N	1	1	385.917	1.888	20	30		GDEDMO
CCOC(=O)COc1c(Br)cc(C)cc1C=NNC1=[NH+]CCN1	ZINC000841660991	655351835	/nfs/dbraw/zinc/35/18/35/655351835.db2.gz	MBMNJMPPJCRCGK-UHFFFAOYSA-N	1	1	383.246	1.582	20	30		GDEDMO
C[NH+]1CCN(c2ncc(CN=Nc3ncc(Br)cn3)cn2)CC1	ZINC000848421052	655489390	/nfs/dbraw/zinc/48/93/90/655489390.db2.gz	QSPJADDOGARJTJ-UHFFFAOYSA-N	1	1	377.250	1.227	20	30		GDEDMO
N#Cc1ncc(Br)cc1N1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1	ZINC000853454727	655640004	/nfs/dbraw/zinc/64/00/04/655640004.db2.gz	XHXNBXDGQGCYIS-AWEZNQCLSA-N	1	1	378.274	1.634	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CCO[C@H]1c1cncc(Br)c1	ZINC000854664022	655673721	/nfs/dbraw/zinc/67/37/21/655673721.db2.gz	KQPZMHJHUMGVBK-CVEARBPZSA-N	1	1	380.286	1.993	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)[C@H]1C[N@H+](C)CCO1	ZINC000866800513	655965158	/nfs/dbraw/zinc/96/51/58/655965158.db2.gz	SRDMATMEDISIFX-HZSPNIEDSA-N	1	1	375.897	1.858	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)[C@H]1C[N@@H+](C)CCO1	ZINC000866800513	655965159	/nfs/dbraw/zinc/96/51/59/655965159.db2.gz	SRDMATMEDISIFX-HZSPNIEDSA-N	1	1	375.897	1.858	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2ccc(I)c(O)c2)C1	ZINC000923565655	656571315	/nfs/dbraw/zinc/57/13/15/656571315.db2.gz	KDCRVAVIRMGVMM-LBPRGKRZSA-N	1	1	384.217	1.824	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(I)c(O)c2)C1	ZINC000923565655	656571319	/nfs/dbraw/zinc/57/13/19/656571319.db2.gz	KDCRVAVIRMGVMM-LBPRGKRZSA-N	1	1	384.217	1.824	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C1	ZINC000923593548	656573474	/nfs/dbraw/zinc/57/34/74/656573474.db2.gz	UPRCMQDLMCWJJW-CYBMUJFWSA-N	1	1	383.901	1.418	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C1	ZINC000923593548	656573476	/nfs/dbraw/zinc/57/34/76/656573476.db2.gz	UPRCMQDLMCWJJW-CYBMUJFWSA-N	1	1	383.901	1.418	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)N=[S@](=O)(c2ccccc2)N(C)C)CC1	ZINC000881865747	656975625	/nfs/dbraw/zinc/97/56/25/656975625.db2.gz	KFQDNSVCNDLHAE-XMMPIXPASA-N	1	1	386.543	1.475	20	30		GDEDMO
N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](C[C@H](O)C2(O)CCC2)CC1	ZINC000930151271	657003492	/nfs/dbraw/zinc/00/34/92/657003492.db2.gz	VUIFMSYCDZIVNF-SJORKVTESA-N	1	1	394.313	1.907	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)Nc1cccc(C(=O)NC)c1Br	ZINC000931406435	657098788	/nfs/dbraw/zinc/09/87/88/657098788.db2.gz	PCTCEINVORZIJJ-UHFFFAOYSA-N	1	1	381.274	1.885	20	30		GDEDMO
N#Cc1nc(NC(=O)N2CC[C@@H]3[C@H]2CCC[N@@H+]3CCO)ccc1Br	ZINC000932158592	657153817	/nfs/dbraw/zinc/15/38/17/657153817.db2.gz	LSMFUTKMNXVLEH-ZIAGYGMSSA-N	1	1	394.273	1.779	20	30		GDEDMO
C[C@H](CNC(=O)Nc1ccc(Br)c(C#N)n1)CN1CC[NH+](C)CC1	ZINC000883079921	657268009	/nfs/dbraw/zinc/26/80/09/657268009.db2.gz	KHELZCGEDPYRDX-GFCCVEGCSA-N	1	1	395.305	1.721	20	30		GDEDMO
CC1(C)CN(C(=O)Nc2ccc(Br)c(C#N)n2)CC[N@@H+]1CCO	ZINC000883103855	657271384	/nfs/dbraw/zinc/27/13/84/657271384.db2.gz	HVODXQAULQBLPL-UHFFFAOYSA-N	1	1	382.262	1.636	20	30		GDEDMO
CC1(C)CN(C(=O)Nc2ccc(Br)c(C#N)n2)CC[N@H+]1CCO	ZINC000883103855	657271386	/nfs/dbraw/zinc/27/13/86/657271386.db2.gz	HVODXQAULQBLPL-UHFFFAOYSA-N	1	1	382.262	1.636	20	30		GDEDMO
C#CC[C@H]1CC[N@H+](CC(=O)NCC(=O)Nc2ccccc2Br)C1	ZINC000886359980	657646259	/nfs/dbraw/zinc/64/62/59/657646259.db2.gz	MVKNVFFCDNUZBB-ZDUSSCGKSA-N	1	1	378.270	1.849	20	30		GDEDMO
C[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1(C)C	ZINC000891005928	658177635	/nfs/dbraw/zinc/17/76/35/658177635.db2.gz	GKIUKZILZRHAIW-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[N@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1(C)C	ZINC000891005928	658177639	/nfs/dbraw/zinc/17/76/39/658177639.db2.gz	GKIUKZILZRHAIW-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[C@H](NC(=O)COc1cccc(Br)c1C#N)[C@@H]1C[N@@H+](C)CCN1C	ZINC000896533298	658784638	/nfs/dbraw/zinc/78/46/38/658784638.db2.gz	HQCJHZVDYHCLPL-WFASDCNBSA-N	1	1	395.301	1.450	20	30		GDEDMO
C[C@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@@H]1C[N@@H+](C)CCN1C	ZINC000896532664	658784869	/nfs/dbraw/zinc/78/48/69/658784869.db2.gz	CQBFNPXXMYZXFL-LRDDRELGSA-N	1	1	395.301	1.450	20	30		GDEDMO
C[C@@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@H]1C[N@@H+](C)CCN1C	ZINC000896533972	658785761	/nfs/dbraw/zinc/78/57/61/658785761.db2.gz	QYYSIRMHVPIQKP-MLGOLLRUSA-N	1	1	379.302	1.614	20	30		GDEDMO
C[C@@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@H]1CN(C)CC[N@@H+]1C	ZINC000896533972	658785769	/nfs/dbraw/zinc/78/57/69/658785769.db2.gz	QYYSIRMHVPIQKP-MLGOLLRUSA-N	1	1	379.302	1.614	20	30		GDEDMO
C[C@@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@H]1CN(C)CC[N@H+]1C	ZINC000896533972	658785773	/nfs/dbraw/zinc/78/57/73/658785773.db2.gz	QYYSIRMHVPIQKP-MLGOLLRUSA-N	1	1	379.302	1.614	20	30		GDEDMO
COCC[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(Br)c(C#N)c1	ZINC000903574317	659345948	/nfs/dbraw/zinc/34/59/48/659345948.db2.gz	PPWLMHZZDVRRHV-GFCCVEGCSA-N	1	1	388.287	1.320	20	30		GDEDMO
C[N@H+]1C[C@@H]2CN(S(=O)(=O)c3ccc(Br)c(C#N)c3)C[C@]2(C)C1	ZINC000907558896	659783325	/nfs/dbraw/zinc/78/33/25/659783325.db2.gz	YREUYKHLUKVSRO-DOMZBBRYSA-N	1	1	384.299	1.893	20	30		GDEDMO
COc1nc(N2CCCn3c(=O)cc(C[N@@H+](C)C(C)C)nc3C2)ncc1C#N	ZINC001164811855	720215441	/nfs/dbraw/zinc/21/54/41/720215441.db2.gz	KFUWMTRBASKNTK-UHFFFAOYSA-N	1	1	383.456	1.164	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1nc(C#N)ccc1[N+](=O)[O-])CCC2	ZINC001164814759	720222592	/nfs/dbraw/zinc/22/25/92/720222592.db2.gz	YOASBOCXRDEKNL-UHFFFAOYSA-N	1	1	397.439	1.669	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nccc4ccc(C#N)cc43)C2)C1	ZINC001164718197	720239583	/nfs/dbraw/zinc/23/95/83/720239583.db2.gz	CXBXHUDGVOIRMG-JOCHJYFZSA-N	1	1	393.491	1.771	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nccc4ccc(C#N)cc43)C2)C1	ZINC001164718197	720239588	/nfs/dbraw/zinc/23/95/88/720239588.db2.gz	CXBXHUDGVOIRMG-JOCHJYFZSA-N	1	1	393.491	1.771	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc4c(cc3C#N)CCCC4)C2)C1	ZINC001164720589	720284680	/nfs/dbraw/zinc/28/46/80/720284680.db2.gz	BDJFTOVAYJAAKS-JOCHJYFZSA-N	1	1	397.523	1.497	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc4c(cc3C#N)CCCC4)C2)C1	ZINC001164720589	720284702	/nfs/dbraw/zinc/28/47/02/720284702.db2.gz	BDJFTOVAYJAAKS-JOCHJYFZSA-N	1	1	397.523	1.497	20	30		GDEDMO
N#Cc1c(Cl)ncnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164740813	720817869	/nfs/dbraw/zinc/81/78/69/720817869.db2.gz	LIXMMGATXPPZIJ-HLLBOEOZSA-N	1	1	398.902	1.973	20	30		GDEDMO
COc1nc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)c(F)cc1C#N	ZINC001164877658	721134764	/nfs/dbraw/zinc/13/47/64/721134764.db2.gz	PPURRWIEDWIIAN-IAGOWNOFSA-N	1	1	383.427	1.976	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N1CC[C@@H](C[N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573285189	946769907	/nfs/dbraw/zinc/76/99/07/946769907.db2.gz	DYEVJCNTWALOTM-CVEARBPZSA-N	1	1	382.468	1.185	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1	ZINC001573286498	946808883	/nfs/dbraw/zinc/80/88/83/946808883.db2.gz	CPNDZZVJABDWDX-QAPCUYQASA-N	1	1	382.468	1.376	20	30		GDEDMO
C#CCOCCC(=O)N1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1-c1nn[nH]n1	ZINC001573286672	946815831	/nfs/dbraw/zinc/81/58/31/946815831.db2.gz	HIFMIDWGQDIKQG-CALCHBBNSA-N	1	1	380.452	1.082	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H]2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)cn1	ZINC001573287454	946837142	/nfs/dbraw/zinc/83/71/42/946837142.db2.gz	HPTKSSCFGGKBNU-IBGZPJMESA-N	1	1	387.447	1.637	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573294416	946987131	/nfs/dbraw/zinc/98/71/31/946987131.db2.gz	FJXYGCYIFLZPRB-JLSDUUJJSA-N	1	1	384.484	1.784	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2CC[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@H]2C1	ZINC001573294616	946992012	/nfs/dbraw/zinc/99/20/12/946992012.db2.gz	DSMIZPOQBIRMQT-FPMFFAJLSA-N	1	1	375.864	1.778	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)CC1	ZINC001573566280	947022577	/nfs/dbraw/zinc/02/25/77/947022577.db2.gz	AKHBYTRNPUYNSB-CYBMUJFWSA-N	1	1	385.497	1.902	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573566587	947028246	/nfs/dbraw/zinc/02/82/46/947028246.db2.gz	DIIYUYXRWFPAPE-HIFRSBDPSA-N	1	1	385.447	1.978	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)CC[N@@H+](C)Cc1cccc(-c2nn[nH]n2)c1	ZINC001573295832	947028318	/nfs/dbraw/zinc/02/83/18/947028318.db2.gz	UVJHWRQCAMZJDJ-ROUUACIJSA-N	1	1	384.484	1.738	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C[C@@]2(C)C1	ZINC001573570613	947092616	/nfs/dbraw/zinc/09/26/16/947092616.db2.gz	RGKDYGKABFLQDD-TVZGQMOCSA-N	1	1	383.431	1.446	20	30		GDEDMO
C=C(Cl)C[NH2+][C@@H]1CN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C[C@H]1C(F)(F)F	ZINC001573299355	947094263	/nfs/dbraw/zinc/09/42/63/947094263.db2.gz	SSRAGYVRUCSBJA-MWLCHTKSSA-N	1	1	389.769	1.540	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1(C)C	ZINC001573572423	947113300	/nfs/dbraw/zinc/11/33/00/947113300.db2.gz	HKIQOWFEEWWVLL-WBMJQRKESA-N	1	1	385.447	1.882	20	30		GDEDMO
C=CCC1(C(=O)N[C@@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H]2O)CCC1	ZINC001573329347	947417927	/nfs/dbraw/zinc/41/79/27/947417927.db2.gz	HTZXPIFXUSYIGR-SJORKVTESA-N	1	1	382.468	1.274	20	30		GDEDMO
C=CCC1(C(=O)N[C@@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H]2O)CCC1	ZINC001573329347	947417933	/nfs/dbraw/zinc/41/79/33/947417933.db2.gz	HTZXPIFXUSYIGR-SJORKVTESA-N	1	1	382.468	1.274	20	30		GDEDMO
C=CCCCC(=O)N1CCC(N(CCO)c2cc[nH+]cc2-c2nn[nH]n2)CC1	ZINC001573334113	947446412	/nfs/dbraw/zinc/44/64/12/947446412.db2.gz	JUUNHMSBNHZIDU-UHFFFAOYSA-N	1	1	385.472	1.408	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)NC[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573336106	947500833	/nfs/dbraw/zinc/50/08/33/947500833.db2.gz	INYUUHKERDMSJU-NVXWUHKLSA-N	1	1	384.484	1.786	20	30		GDEDMO
C=CCOCC(=O)NC[C@]1(C)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573342800	947546643	/nfs/dbraw/zinc/54/66/43/947546643.db2.gz	DVNRORRSXDGUBA-FQEVSTJZSA-N	1	1	384.484	1.788	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001574983484	950225223	/nfs/dbraw/zinc/22/52/23/950225223.db2.gz	OYCYUMKACAHNHZ-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001574983484	950225242	/nfs/dbraw/zinc/22/52/42/950225242.db2.gz	OYCYUMKACAHNHZ-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@@H+](C)Cc1ccc(C#N)c(F)c1	ZINC001575012111	950879740	/nfs/dbraw/zinc/87/97/40/950879740.db2.gz	WNSBRMSWEORNEP-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1ccc(C#N)[nH]1	ZINC001574774594	951006870	/nfs/dbraw/zinc/00/68/70/951006870.db2.gz	DNCVPXDPKMMKRH-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C=CCNc1nnc(SCC(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)s1	ZINC000019134022	530567509	/nfs/dbraw/zinc/56/75/09/530567509.db2.gz	KCZBMAWZIWKSMZ-ZDUSSCGKSA-N	1	1	385.559	1.701	20	30		GDEDMO
C=CC[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	ZINC000121231377	530952271	/nfs/dbraw/zinc/95/22/71/530952271.db2.gz	MYVXLOUQUYDCQX-UHFFFAOYSA-N	1	1	389.880	1.430	20	30		GDEDMO
C=CC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	ZINC000121231377	530952273	/nfs/dbraw/zinc/95/22/73/530952273.db2.gz	MYVXLOUQUYDCQX-UHFFFAOYSA-N	1	1	389.880	1.430	20	30		GDEDMO
C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1CN(C)CCN1C	ZINC000261787834	531099419	/nfs/dbraw/zinc/09/94/19/531099419.db2.gz	FZECCPXEAFOULG-JKSUJKDBSA-N	1	1	388.343	1.438	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCc2ccccc2C[N@@H+]2CC[C@H](O)C2)s1	ZINC000435434464	531263333	/nfs/dbraw/zinc/26/33/33/531263333.db2.gz	YIHMFSUCMYBQTC-HNNXBMFYSA-N	1	1	377.491	1.665	20	30		GDEDMO
C[N@H+]1CCC[C@H](CNS(=O)(=O)N2CCO[C@H](C#N)C2)[C@@H]1c1cccs1	ZINC000410132539	531277361	/nfs/dbraw/zinc/27/73/61/531277361.db2.gz	WZIFRZZRJOUVLO-IIAWOOMASA-N	1	1	384.527	1.190	20	30		GDEDMO
COC(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2Br)CC[N@H+](C)C1	ZINC000413899854	531421969	/nfs/dbraw/zinc/42/19/69/531421969.db2.gz	YMVSOWFXBGASRC-LBPRGKRZSA-N	1	1	380.242	1.498	20	30		GDEDMO
COC(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2Br)CC[N@@H+](C)C1	ZINC000413899854	531421973	/nfs/dbraw/zinc/42/19/73/531421973.db2.gz	YMVSOWFXBGASRC-LBPRGKRZSA-N	1	1	380.242	1.498	20	30		GDEDMO
C[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@H](C)[N@H+]1C	ZINC000293655936	531435375	/nfs/dbraw/zinc/43/53/75/531435375.db2.gz	VJHVGNPXXWIRNU-PHIMTYICSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@H](C)[N@@H+]1C	ZINC000293655936	531435376	/nfs/dbraw/zinc/43/53/76/531435376.db2.gz	VJHVGNPXXWIRNU-PHIMTYICSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H](CNC(=O)c1cccc(C#N)c1Br)CN1CC[NH+](C)CC1	ZINC000448974138	531463924	/nfs/dbraw/zinc/46/39/24/531463924.db2.gz	AFOCUQRNOUPWAZ-ZDUSSCGKSA-N	1	1	379.302	1.934	20	30		GDEDMO
N#Cc1cc(Br)cc(S(=O)(=O)NCC[NH+]2CCC(O)CC2)c1	ZINC000295462573	531582686	/nfs/dbraw/zinc/58/26/86/531582686.db2.gz	YGOWLOSRTFMKRO-UHFFFAOYSA-N	1	1	388.287	1.056	20	30		GDEDMO
CN(CC[N@@H+](C)C1CC1)C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000559823226	531610534	/nfs/dbraw/zinc/61/05/34/531610534.db2.gz	SAFMJTKHNCGJIJ-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[NH+]1CCN(c2ncc(Br)cc2NC(=O)N2CC(C)(C#N)C2)CC1	ZINC000560445146	531645140	/nfs/dbraw/zinc/64/51/40/531645140.db2.gz	HNCBTPWZHAKSCF-UHFFFAOYSA-N	1	1	393.289	1.973	20	30		GDEDMO
C=CCOc1c(Cl)cc(C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2OC)cc1OC	ZINC000623564219	531815651	/nfs/dbraw/zinc/81/56/51/531815651.db2.gz	WEVQRAYRYKSAPL-UKRRQHHQSA-N	1	1	375.874	1.815	20	30		GDEDMO
CCC[NH+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC1	ZINC000419651204	531948593	/nfs/dbraw/zinc/94/85/93/531948593.db2.gz	OOFOQEBEOSPBHU-UHFFFAOYSA-N	1	1	379.258	1.813	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)NCC[N@H+]2CC=CCC2)c1Br	ZINC000419734727	531963714	/nfs/dbraw/zinc/96/37/14/531963714.db2.gz	VGAAIWFYJFZWIN-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)NCC[N@@H+]2CC=CCC2)c1Br	ZINC000419734727	531963717	/nfs/dbraw/zinc/96/37/17/531963717.db2.gz	VGAAIWFYJFZWIN-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
C=CCC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000467287486	532060849	/nfs/dbraw/zinc/06/08/49/532060849.db2.gz	HZPFVBQURGGYON-UHFFFAOYSA-N	1	1	385.917	1.681	20	30		GDEDMO
N#Cc1ncn(CC[NH2+]Cc2ncc(Br)cc2Br)n1	ZINC000285362943	532073679	/nfs/dbraw/zinc/07/36/79/532073679.db2.gz	BREBNLULXFMTDW-UHFFFAOYSA-N	1	1	386.051	1.860	20	30		GDEDMO
COc1ccc(C[NH2+]CCNC(=O)C2N=CC=CC2=O)c(Br)c1O	ZINC000273580038	532157962	/nfs/dbraw/zinc/15/79/62/532157962.db2.gz	AQYMNLWNCDUPAC-PEZBUJJGSA-N	1	1	396.241	1.779	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)NC[C@H]2CC[N@H+](C3CC3)C2)cc1Br	ZINC000287552977	532222511	/nfs/dbraw/zinc/22/25/11/532222511.db2.gz	URYRYPSSCZPGBJ-LLVKDONJSA-N	1	1	391.269	1.860	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)[C@@H](Oc1ccccc1-c1nn[nH]n1)C(C)C	ZINC000735374150	598295720	/nfs/dbraw/zinc/29/57/20/598295720.db2.gz	DIWSLHXPZVRPPN-YJBOKZPZSA-N	1	1	383.452	1.911	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)CC2)cc1	ZINC000826385145	607689106	/nfs/dbraw/zinc/68/91/06/607689106.db2.gz	ZFXFFNQOQATCOU-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)CC2)cc1	ZINC000826385145	607689108	/nfs/dbraw/zinc/68/91/08/607689108.db2.gz	ZFXFFNQOQATCOU-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(-c3nn[nH]n3)cc2Cl)CC1	ZINC000823919927	609544066	/nfs/dbraw/zinc/54/40/66/609544066.db2.gz	SFNNPCRDRRNESR-UHFFFAOYSA-N	1	1	382.877	1.449	20	30		GDEDMO
C[N@H+]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000548815072	650564663	/nfs/dbraw/zinc/56/46/63/650564663.db2.gz	RVNLYGWZVRJLLU-LLVKDONJSA-N	1	1	379.258	1.717	20	30		GDEDMO
N#CCC(=O)N1CC[NH+](CCC(=O)Nc2ccccc2Br)CC1	ZINC000566804502	650867821	/nfs/dbraw/zinc/86/78/21/650867821.db2.gz	FNKQHYVQOBAZSB-UHFFFAOYSA-N	1	1	379.258	1.836	20	30		GDEDMO
CC(C)[C@@H](C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000328743113	645276413	/nfs/dbraw/zinc/27/64/13/645276413.db2.gz	OIICJCVSJVDNRP-FZKCQIBNSA-N	1	1	375.535	1.358	20	30		GDEDMO
CC(C)[C@@H](C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000328743113	645276419	/nfs/dbraw/zinc/27/64/19/645276419.db2.gz	OIICJCVSJVDNRP-FZKCQIBNSA-N	1	1	375.535	1.358	20	30		GDEDMO
O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ccccc1C[NH+]1CCSCC1	ZINC000329453278	645314090	/nfs/dbraw/zinc/31/40/90/645314090.db2.gz	PHJMWPSEJCQMKL-CQSZACIVSA-N	1	1	383.539	1.996	20	30		GDEDMO
CCS(=O)(=O)C1CCN(C(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)CC1	ZINC000331307403	645496515	/nfs/dbraw/zinc/49/65/15/645496515.db2.gz	WIABDLNIJUBSDP-OAHLLOKOSA-N	1	1	375.535	1.156	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cc(Br)cc3c2OCC3)CC1	ZINC000921438100	660300497	/nfs/dbraw/zinc/30/04/97/660300497.db2.gz	QGCVOFBOBLMRBC-UHFFFAOYSA-N	1	1	399.310	1.760	20	30		GDEDMO
COCC[N@@H+](C)CCN1C[C@@H](Nc2ncc(Br)cc2C#N)CC1=O	ZINC000601178100	652564812	/nfs/dbraw/zinc/56/48/12/652564812.db2.gz	LHEPCRZQWCWBAH-AWEZNQCLSA-N	1	1	396.289	1.307	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCC1([NH+]2CCOCC2)CCCCC1	ZINC000774843364	654643106	/nfs/dbraw/zinc/64/31/06/654643106.db2.gz	SYUUICKEJHFZIN-UHFFFAOYSA-N	1	1	388.306	1.163	20	30		GDEDMO
Brc1ccccc1-n1cc(C=NNCCC[NH+]2CCOCC2)nn1	ZINC000811647879	655201716	/nfs/dbraw/zinc/20/17/16/655201716.db2.gz	FRJDVCQAWPCEFT-UHFFFAOYSA-N	1	1	393.289	1.676	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](C)C[C@@H](O)c2cccc(Br)c2)CC1	ZINC000839645008	655259862	/nfs/dbraw/zinc/25/98/62/655259862.db2.gz	ZWDVXSPXWHPLSO-QGZVFWFLSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)C[C@@H](O)c2cccc(Br)c2)CC1	ZINC000839645008	655259864	/nfs/dbraw/zinc/25/98/64/655259864.db2.gz	ZWDVXSPXWHPLSO-QGZVFWFLSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCCCNS(=O)(=O)c1ccccc1Cl	ZINC000799025248	655282937	/nfs/dbraw/zinc/28/29/37/655282937.db2.gz	PKGYOVMYPNDQBP-HNNXBMFYSA-N	1	1	383.901	1.222	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCCCNS(=O)(=O)c1ccccc1Cl	ZINC000799025248	655282940	/nfs/dbraw/zinc/28/29/40/655282940.db2.gz	PKGYOVMYPNDQBP-HNNXBMFYSA-N	1	1	383.901	1.222	20	30		GDEDMO
C=CCN1C(=S)N=NC1Cc1csc(NC(=O)Cn2cc[nH+]c2C)n1	ZINC000843783644	655400590	/nfs/dbraw/zinc/40/05/90/655400590.db2.gz	HTRGTGFTWPAFNH-UHFFFAOYSA-N	1	1	375.483	1.944	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(CCC)[C@@H]2CC[N@@H+](C)C2)s1	ZINC000824020955	655470473	/nfs/dbraw/zinc/47/04/73/655470473.db2.gz	DNYIUVNHSWFFQJ-CQSZACIVSA-N	1	1	385.555	1.698	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3[C@@H](CC[N@@H+]3C)C2)s1	ZINC000827211683	655507774	/nfs/dbraw/zinc/50/77/74/655507774.db2.gz	KAJQELHOLGIBFV-ZFWWWQNUSA-N	1	1	383.539	1.308	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H]3[C@H](CC[N@@H+]3C)C2)s1	ZINC000827211682	655507800	/nfs/dbraw/zinc/50/78/00/655507800.db2.gz	KAJQELHOLGIBFV-UKRRQHHQSA-N	1	1	383.539	1.308	20	30		GDEDMO
O=S(=O)(NC1CC1)c1ccc(N=NC2CCC[N@@H+]3CCSC[C@H]23)nc1	ZINC000872342043	656323443	/nfs/dbraw/zinc/32/34/43/656323443.db2.gz	GHWZHHCAKOVXFZ-OAHLLOKOSA-N	1	1	381.527	1.501	20	30		GDEDMO
O=S(=O)(NC1CC1)c1ccc(N=NC2CCC[N@H+]3CCSC[C@H]23)nc1	ZINC000872342043	656323447	/nfs/dbraw/zinc/32/34/47/656323447.db2.gz	GHWZHHCAKOVXFZ-OAHLLOKOSA-N	1	1	381.527	1.501	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2csc(I)n2)C1	ZINC000923559724	656571235	/nfs/dbraw/zinc/57/12/35/656571235.db2.gz	RWDHWXPMEXMLCJ-VIFPVBQESA-N	1	1	375.235	1.575	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2csc(I)n2)C1	ZINC000923559724	656571239	/nfs/dbraw/zinc/57/12/39/656571239.db2.gz	RWDHWXPMEXMLCJ-VIFPVBQESA-N	1	1	375.235	1.575	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)N=[S@@](=O)(c2ccccc2)N(C)C)CC1	ZINC000881865746	656975504	/nfs/dbraw/zinc/97/55/04/656975504.db2.gz	KFQDNSVCNDLHAE-DEOSSOPVSA-N	1	1	386.543	1.475	20	30		GDEDMO
N#Cc1cnc(N2CC[NH+]([C@H]3CCNC(=O)CC3)CC2)c(Br)c1	ZINC000882430243	657119199	/nfs/dbraw/zinc/11/91/99/657119199.db2.gz	CJXDLSVVPWVGSA-CYBMUJFWSA-N	1	1	378.274	1.506	20	30		GDEDMO
CS(=O)(=O)NCC[NH+]1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932942749	657231953	/nfs/dbraw/zinc/23/19/53/657231953.db2.gz	FMCCLPYBRDZLCR-RNFRBKRXSA-N	1	1	390.296	1.638	20	30		GDEDMO
C[N@@H+]1CCO[C@@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2nc(C#N)c(Cl)s2)C1	ZINC001054935624	677679573	/nfs/dbraw/zinc/67/95/73/677679573.db2.gz	SFLGTMGPLIXIBZ-RSLMWUCJSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2nc(C#N)c(Cl)s2)C1	ZINC001054935624	677679574	/nfs/dbraw/zinc/67/95/74/677679574.db2.gz	SFLGTMGPLIXIBZ-RSLMWUCJSA-N	1	1	381.889	1.225	20	30		GDEDMO
N#Cc1cc(C#N)c(N2CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc1Cl	ZINC001164740110	720692427	/nfs/dbraw/zinc/69/24/27/720692427.db2.gz	QCKYXLVPLHWPSR-CABCVRRESA-N	1	1	381.827	1.610	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1CC[N@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1	ZINC001164737146	720760554	/nfs/dbraw/zinc/76/05/54/720760554.db2.gz	ABCSADXDIWHSJY-CVEARBPZSA-N	1	1	380.452	1.129	20	30		GDEDMO
COC(=O)c1cc(C#N)cnc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164880414	721178364	/nfs/dbraw/zinc/17/83/64/721178364.db2.gz	WKHMYHYKMMAIMQ-MSOLQXFVSA-N	1	1	393.447	1.615	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1C[C@@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@H]2C1	ZINC001164764657	721234829	/nfs/dbraw/zinc/23/48/29/721234829.db2.gz	PJEMMNBOXMAPMZ-HOTGVXAUSA-N	1	1	376.468	1.474	20	30		GDEDMO
C[N@H+](Cc1cccnc1)[C@@H]1CN(c2cnc(C#N)c(C#N)n2)[C@H]2CCCO[C@@H]12	ZINC001164805035	721581382	/nfs/dbraw/zinc/58/13/82/721581382.db2.gz	KDLOPOAHGYBSMA-NLWGTHIKSA-N	1	1	375.436	1.483	20	30		GDEDMO
C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2cnc(C#N)c(C#N)n2)[C@H]2CCCO[C@@H]12	ZINC001164805035	721581384	/nfs/dbraw/zinc/58/13/84/721581384.db2.gz	KDLOPOAHGYBSMA-NLWGTHIKSA-N	1	1	375.436	1.483	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2nc(Cl)cnc2C#N)CC3)CC1	ZINC001164996016	722230959	/nfs/dbraw/zinc/23/09/59/722230959.db2.gz	AHTOBWXURNFOEW-UHFFFAOYSA-N	1	1	384.875	1.149	20	30		GDEDMO
C=C(Cl)C[NH+]1CCC(C2(NC(=O)c3ccc(-c4nn[nH]n4)[nH]3)CC2)CC1	ZINC001573294782	947000015	/nfs/dbraw/zinc/00/00/15/947000015.db2.gz	HCGFRMQNIZFUAC-UHFFFAOYSA-N	1	1	375.864	1.922	20	30		GDEDMO
C=C(Cl)C[N@@H+]1C[C@@]2(C)CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@@]2(C)C1	ZINC001573295033	947007008	/nfs/dbraw/zinc/00/70/08/947007008.db2.gz	LFKFCZCYMNZFQO-CALCHBBNSA-N	1	1	375.864	1.731	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@]2(C)CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@@]2(C)C1	ZINC001573295033	947007023	/nfs/dbraw/zinc/00/70/23/947007023.db2.gz	LFKFCZCYMNZFQO-CALCHBBNSA-N	1	1	375.864	1.731	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573566979	947036269	/nfs/dbraw/zinc/03/62/69/947036269.db2.gz	IQAWGUHEDPPBPV-CJNGLKHVSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573566979	947036290	/nfs/dbraw/zinc/03/62/90/947036290.db2.gz	IQAWGUHEDPPBPV-CJNGLKHVSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567672	947051289	/nfs/dbraw/zinc/05/12/89/947051289.db2.gz	QTNJGPHTFUNXAI-BBRMVZONSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1(C)C	ZINC001573574014	947128098	/nfs/dbraw/zinc/12/80/98/947128098.db2.gz	QGVPMCULUCRDGP-LRDDRELGSA-N	1	1	385.447	1.882	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1(C)C	ZINC001573575344	947136705	/nfs/dbraw/zinc/13/67/05/947136705.db2.gz	XLJFNCFEOIMAAP-LRDDRELGSA-N	1	1	385.447	1.882	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2-c2nn[nH]n2)CCC1(F)F	ZINC001573582388	947190903	/nfs/dbraw/zinc/19/09/03/947190903.db2.gz	DFUGVGZAWWGKPC-TZMCWYRMSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@H]1C	ZINC001573336556	947508966	/nfs/dbraw/zinc/50/89/66/947508966.db2.gz	OYOGZYXYWBWSSN-CXAGYDPISA-N	1	1	388.447	1.535	20	30		GDEDMO
C=CCOCC(=O)N1CCC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573344030	947566242	/nfs/dbraw/zinc/56/62/42/947566242.db2.gz	WXFOUYJMCVSVKC-MSOLQXFVSA-N	1	1	382.468	1.635	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573351451	947614251	/nfs/dbraw/zinc/61/42/51/947614251.db2.gz	NMVWCTWABWIOHW-CFVMTHIKSA-N	1	1	388.497	1.600	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573351451	947614254	/nfs/dbraw/zinc/61/42/54/947614254.db2.gz	NMVWCTWABWIOHW-CFVMTHIKSA-N	1	1	388.497	1.600	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001574983024	950196859	/nfs/dbraw/zinc/19/68/59/950196859.db2.gz	JPEXZRUWGADRHQ-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@@H+](C)Cc1ccc(F)c(C#N)c1	ZINC001575012068	950871582	/nfs/dbraw/zinc/87/15/82/950871582.db2.gz	VQSNNRZHBGYYDG-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001574772653	950976414	/nfs/dbraw/zinc/97/64/14/950976414.db2.gz	TYGYGFVYTRQWPX-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001574772653	950976426	/nfs/dbraw/zinc/97/64/26/950976426.db2.gz	TYGYGFVYTRQWPX-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC[N@H+]1Cc1cccc(C#N)c1	ZINC001571120357	952501452	/nfs/dbraw/zinc/50/14/52/952501452.db2.gz	LKHJBMCIRYHUJA-WBMJQRKESA-N	1	1	376.424	1.459	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CCO)CC2)c(C(F)(F)F)c1	ZINC000158740484	530535677	/nfs/dbraw/zinc/53/56/77/530535677.db2.gz	YAAKIRHIFWRVFK-UHFFFAOYSA-N	1	1	377.388	1.266	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CCC[N@H+](CCO)CC2)c(C(F)(F)F)c1	ZINC000158740484	530535679	/nfs/dbraw/zinc/53/56/79/530535679.db2.gz	YAAKIRHIFWRVFK-UHFFFAOYSA-N	1	1	377.388	1.266	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)CC1	ZINC000177604557	530706452	/nfs/dbraw/zinc/70/64/52/530706452.db2.gz	AIFVJYLTGCUMFO-UHFFFAOYSA-N	1	1	376.475	1.158	20	30		GDEDMO
N#C[C@@H]1CN(S(=O)(=O)NC[C@H]2CCC[N@@H+](Cc3cccs3)C2)CCO1	ZINC000409592526	531259349	/nfs/dbraw/zinc/25/93/49/531259349.db2.gz	DIKILTIGFRXPRW-HUUCEWRRSA-N	1	1	384.527	1.019	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NCCC[NH+]2CCOCC2)cc1Br	ZINC000449051137	531466501	/nfs/dbraw/zinc/46/65/01/531466501.db2.gz	SCUHSDXHASBZAO-UHFFFAOYSA-N	1	1	382.258	1.538	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@H]1C	ZINC000590236882	531684431	/nfs/dbraw/zinc/68/44/31/531684431.db2.gz	ZLAGBYJZDRCPJW-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@H]1C	ZINC000590236882	531684443	/nfs/dbraw/zinc/68/44/43/531684443.db2.gz	ZLAGBYJZDRCPJW-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1	ZINC000591415332	531722096	/nfs/dbraw/zinc/72/20/96/531722096.db2.gz	QPSQCMLMEUUGKA-DGCLKSJQSA-N	1	1	377.242	1.422	20	30		GDEDMO
C[C@H](CNC(=O)Cc1ccc(Br)cc1C#N)CN1CC[NH+](C)CC1	ZINC000593467291	531835667	/nfs/dbraw/zinc/83/56/67/531835667.db2.gz	NXDBUCIOYVKXSK-CQSZACIVSA-N	1	1	393.329	1.863	20	30		GDEDMO
CN(CCC#N)S(=O)(=O)N[C@@H](C[NH+](C)C)c1cccc(C(F)(F)F)c1	ZINC000601480619	532065065	/nfs/dbraw/zinc/06/50/65/532065065.db2.gz	GGMVYHKZHAREMU-AWEZNQCLSA-N	1	1	378.420	1.988	20	30		GDEDMO
CS[C@@H]1CN(CCS(=O)(=O)c2ccc(C#N)cn2)C[C@@H]1[NH+]1CCCC1	ZINC000289824511	532332609	/nfs/dbraw/zinc/33/26/09/532332609.db2.gz	JLUDMUGVTLPIEW-JKSUJKDBSA-N	1	1	380.539	1.239	20	30		GDEDMO
N#Cc1ccccc1N1CCC[N@H+](C[C@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822842717	606854640	/nfs/dbraw/zinc/85/46/40/606854640.db2.gz	VKQRWMPMFKCSIN-FQEVSTJZSA-N	1	1	389.463	1.984	20	30		GDEDMO
N#Cc1ccc(N2CC[NH+](C[C@@H](O)c3ccc(-c4nn[nH]n4)cc3)CC2)c(F)c1	ZINC000822830014	606859725	/nfs/dbraw/zinc/85/97/25/606859725.db2.gz	SUEXQTPGRQOSCP-LJQANCHMSA-N	1	1	393.426	1.733	20	30		GDEDMO
N#CC1(NC(=O)c2ccc(-c3nn[nH]n3)cn2)CC[NH+](Cc2ccccc2)CC1	ZINC000826379874	609345112	/nfs/dbraw/zinc/34/51/12/609345112.db2.gz	FWTKRUABKKCKFJ-UHFFFAOYSA-N	1	1	388.435	1.550	20	30		GDEDMO
C[C@H]1CC[N@@H+](CCNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000554579143	650678113	/nfs/dbraw/zinc/67/81/13/650678113.db2.gz	RXSOSFMGUWMYFM-NSHDSACASA-N	1	1	379.258	1.717	20	30		GDEDMO
C[C@H]1CC[N@@H+](CCNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000555969230	650697896	/nfs/dbraw/zinc/69/78/96/650697896.db2.gz	GWPGUFMZGDJXON-NSHDSACASA-N	1	1	379.258	1.717	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)CC[NH2+][C@H]2CCN(CC(F)(F)F)C2=O)cc1	ZINC000566969118	650877135	/nfs/dbraw/zinc/87/71/35/650877135.db2.gz	UYFUMQYCCXSVRH-ZDUSSCGKSA-N	1	1	375.372	1.085	20	30		GDEDMO
CC[N@@H+](CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)C1CC1	ZINC000287436404	645191893	/nfs/dbraw/zinc/19/18/93/645191893.db2.gz	BWASTJBOVAFZRS-UHFFFAOYSA-N	1	1	379.258	1.860	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc(OC)c(Br)c1	ZINC000327978187	645270279	/nfs/dbraw/zinc/27/02/79/645270279.db2.gz	IARJZOCQAXAVOC-UHFFFAOYSA-N	1	1	375.288	1.691	20	30		GDEDMO
C[C@@H](CNC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)C1CC1	ZINC000328843590	645281940	/nfs/dbraw/zinc/28/19/40/645281940.db2.gz	QPDWZVMTVGHSOO-LBPRGKRZSA-N	1	1	387.527	1.556	20	30		GDEDMO
O=C(NC[C@@H]1CCCS1(=O)=O)NCC1([NH+]2CCSCC2)CCCCC1	ZINC000330158258	645346623	/nfs/dbraw/zinc/34/66/23/645346623.db2.gz	PWOVHUMBZVVECJ-HNNXBMFYSA-N	1	1	389.587	1.819	20	30		GDEDMO
CC[N@H+]1CCC[C@@H](NC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)C1	ZINC000330687359	645400263	/nfs/dbraw/zinc/40/02/63/645400263.db2.gz	TWMYKUQOQCDAGX-LLVKDONJSA-N	1	1	390.303	1.885	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1CCCC[N@@H+]1CCO	ZINC000452382848	647321498	/nfs/dbraw/zinc/32/14/98/647321498.db2.gz	YWRNDVOCKLOOCH-ZDUSSCGKSA-N	1	1	396.285	1.663	20	30		GDEDMO
C=C[C@H](C)NC(=O)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000453674485	647326667	/nfs/dbraw/zinc/32/66/67/647326667.db2.gz	MXMVANWPNWEERH-NSHDSACASA-N	1	1	396.289	1.225	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(OC)cc2Br)CC1	ZINC000921437549	660300305	/nfs/dbraw/zinc/30/03/05/660300305.db2.gz	AIDLJWUYOUSYMZ-UHFFFAOYSA-N	1	1	387.299	1.834	20	30		GDEDMO
CS(=O)(=O)[C@H]1CC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1	ZINC000502901962	648177863	/nfs/dbraw/zinc/17/78/63/648177863.db2.gz	FJKYLCGRQOUEMS-LBPRGKRZSA-N	1	1	381.523	1.946	20	30		GDEDMO
CS(=O)(=O)[C@H]1CC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1	ZINC000502901962	648177864	/nfs/dbraw/zinc/17/78/64/648177864.db2.gz	FJKYLCGRQOUEMS-LBPRGKRZSA-N	1	1	381.523	1.946	20	30		GDEDMO
N#Cc1ccc(NC(=O)CC[N@@H+]2CCC[C@H](CS(N)(=O)=O)C2)cc1Cl	ZINC000510636934	648333882	/nfs/dbraw/zinc/33/38/82/648333882.db2.gz	DXDAXUYYWUCGCI-LBPRGKRZSA-N	1	1	384.889	1.541	20	30		GDEDMO
COCC[N@@H+](C)C[C@@H](O)COc1ccc(C#N)cc1I	ZINC000573505728	651481915	/nfs/dbraw/zinc/48/19/15/651481915.db2.gz	LVEZXFUISPYRHB-GFCCVEGCSA-N	1	1	390.221	1.481	20	30		GDEDMO
C=CCN(Cc1noc(C[NH3+])n1)S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000573723885	651493172	/nfs/dbraw/zinc/49/31/72/651493172.db2.gz	DCZSFFBHULDCLO-UHFFFAOYSA-N	1	1	376.360	1.924	20	30		GDEDMO
N#Cc1cc(N[C@H]2CCC[N@@H+](CCN3CCOCC3)C2)ncc1Br	ZINC000603422861	652714638	/nfs/dbraw/zinc/71/46/38/652714638.db2.gz	KBFYOYVVBAEBSJ-HNNXBMFYSA-N	1	1	394.317	1.924	20	30		GDEDMO
C#CCNC(=O)C[N@@H+]1CC[C@@H](Cc2cccc(I)c2)C1	ZINC000830515060	654947797	/nfs/dbraw/zinc/94/77/97/654947797.db2.gz	QRCAGAKESVOJGK-AWEZNQCLSA-N	1	1	382.245	1.905	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](C)C[C@H](O)c2ccccc2Br)CC1	ZINC000832680311	655044509	/nfs/dbraw/zinc/04/45/09/655044509.db2.gz	PKQUOFSVNNNDDP-KRWDZBQOSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)C[C@H](O)c2ccccc2Br)CC1	ZINC000832680311	655044512	/nfs/dbraw/zinc/04/45/12/655044512.db2.gz	PKQUOFSVNNNDDP-KRWDZBQOSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CCOCCNC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000836749306	655153063	/nfs/dbraw/zinc/15/30/63/655153063.db2.gz	CPLGTHRPMFMOJE-UHFFFAOYSA-N	1	1	396.289	1.367	20	30		GDEDMO
COC(=O)c1csc(C(C)=NNC(=S)NCCC[NH+]2CCOCC2)c1	ZINC000794869882	655155346	/nfs/dbraw/zinc/15/53/46/655155346.db2.gz	DYHVBCHZIIBLIX-UHFFFAOYSA-N	1	1	384.527	1.445	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O	ZINC000818593255	655376938	/nfs/dbraw/zinc/37/69/38/655376938.db2.gz	RUSKNOMHWVECHP-MRXNPFEDSA-N	1	1	392.297	1.873	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1	ZINC000843897199	655402731	/nfs/dbraw/zinc/40/27/31/655402731.db2.gz	UBKVORRESQIMAA-UHFFFAOYSA-N	1	1	389.297	1.828	20	30		GDEDMO
Cc1c(Br)c(C)n(NC(=O)C[N@@H+](C)[C@H]2CCSC2)c(=O)c1C#N	ZINC000848376579	655488969	/nfs/dbraw/zinc/48/89/69/655488969.db2.gz	YJAYRFUVBYQNIU-NSHDSACASA-N	1	1	399.314	1.607	20	30		GDEDMO
Cc1c(Br)c(C)n(NC(=O)C[N@H+](C)[C@H]2CCSC2)c(=O)c1C#N	ZINC000848376579	655488971	/nfs/dbraw/zinc/48/89/71/655488971.db2.gz	YJAYRFUVBYQNIU-NSHDSACASA-N	1	1	399.314	1.607	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1ccc(Br)cc1-n1cnnn1	ZINC000857721136	655740096	/nfs/dbraw/zinc/74/00/96/655740096.db2.gz	DVQXVTJWRZDEPR-UHFFFAOYSA-N	1	1	377.246	1.110	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000867549417	656081975	/nfs/dbraw/zinc/08/19/75/656081975.db2.gz	MVRVDMCLIPQGIV-KGLIPLIRSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000867549417	656081980	/nfs/dbraw/zinc/08/19/80/656081980.db2.gz	MVRVDMCLIPQGIV-KGLIPLIRSA-N	1	1	375.897	1.547	20	30		GDEDMO
CN1CC[NH+](C2CCN(S(=O)(=O)c3cccc(Cl)c3C#N)CC2)CC1	ZINC000867817745	656121360	/nfs/dbraw/zinc/12/13/60/656121360.db2.gz	QHSWRHAHIJAOIA-UHFFFAOYSA-N	1	1	382.917	1.612	20	30		GDEDMO
CC(C)(O)C[N@H+]1CC[C@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1	ZINC000869777423	656207281	/nfs/dbraw/zinc/20/72/81/656207281.db2.gz	FTBODICIPSTQCR-ZDUSSCGKSA-N	1	1	396.285	1.661	20	30		GDEDMO
C[NH+]1CCN(c2ncc(C=[NH+][N-]c3cc(Br)ncn3)cn2)CC1	ZINC000872435681	656327051	/nfs/dbraw/zinc/32/70/51/656327051.db2.gz	CBDMZNANRPAYGZ-UHFFFAOYSA-N	1	1	377.250	1.227	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@H+]3CCC[C@H]3C2)s1	ZINC000874071639	656440498	/nfs/dbraw/zinc/44/04/98/656440498.db2.gz	KYPFKKOKGADBRT-KBPBESRZSA-N	1	1	383.539	1.498	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C	ZINC000875633711	656551646	/nfs/dbraw/zinc/55/16/46/656551646.db2.gz	RCRQHJDQQJBLDI-BBRMVZONSA-N	1	1	394.313	1.896	20	30		GDEDMO
FC1(F)[C@H]2CN(CCN3CC[NH2+]CC3)C[C@H]2C(F)(F)C(F)(F)C1(F)F	ZINC000923530360	656563715	/nfs/dbraw/zinc/56/37/15/656563715.db2.gz	DJEJLHAWOHJIEW-AOOOYVTPSA-N	1	1	381.311	1.994	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CSCc2cc(=O)n3ccsc3n2)C1	ZINC000923586145	656572446	/nfs/dbraw/zinc/57/24/46/656572446.db2.gz	BZRKZCIAWDEHCF-ZDUSSCGKSA-N	1	1	376.507	1.203	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CSCc2cc(=O)n3ccsc3n2)C1	ZINC000923586145	656572450	/nfs/dbraw/zinc/57/24/50/656572450.db2.gz	BZRKZCIAWDEHCF-ZDUSSCGKSA-N	1	1	376.507	1.203	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)[C@@H](NC(C)=O)c2cccc(Br)c2)C1	ZINC000923599623	656574928	/nfs/dbraw/zinc/57/49/28/656574928.db2.gz	XYMRLQOMAPUGJG-IRXDYDNUSA-N	1	1	392.297	1.840	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)[C@@H](NC(C)=O)c2cccc(Br)c2)C1	ZINC000923599623	656574931	/nfs/dbraw/zinc/57/49/31/656574931.db2.gz	XYMRLQOMAPUGJG-IRXDYDNUSA-N	1	1	392.297	1.840	20	30		GDEDMO
COCC[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1	ZINC000903576927	659348205	/nfs/dbraw/zinc/34/82/05/659348205.db2.gz	YMRMVNPRQXYOBZ-GFCCVEGCSA-N	1	1	377.388	1.576	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc(C#N)cc1C#N)CCC2	ZINC001164814796	720217197	/nfs/dbraw/zinc/21/71/97/720217197.db2.gz	ZIHLPFPLRIPCTA-UHFFFAOYSA-N	1	1	377.452	1.632	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3cc(Cl)ncc3C#N)C2)C1	ZINC001164719299	720219059	/nfs/dbraw/zinc/21/90/59/720219059.db2.gz	QSIQQSNFHPBQBE-SFHVURJKSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3cc(Cl)ncc3C#N)C2)C1	ZINC001164719299	720219064	/nfs/dbraw/zinc/21/90/64/720219064.db2.gz	QSIQQSNFHPBQBE-SFHVURJKSA-N	1	1	377.876	1.271	20	30		GDEDMO
COc1nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cccn4)[N@H+]3C(C)C)C2)ncc1C#N	ZINC001164838417	720521071	/nfs/dbraw/zinc/52/10/71/720521071.db2.gz	QUJMLCKXOPSYEW-KBAYOESNSA-N	1	1	381.484	1.931	20	30		GDEDMO
N#Cc1c2c(cnc1N1CCN3C[C@H](Oc4cncnc4)C[C@@H]3C1)C[NH2+]CCC2	ZINC001164738613	720608767	/nfs/dbraw/zinc/60/87/67/720608767.db2.gz	CBVHQUZMAPDWGU-IAGOWNOFSA-N	1	1	391.479	1.121	20	30		GDEDMO
CC(C)[N@@H+]1[C@@H]2CCN(c3cnc(C#N)c(C#N)n3)C[C@H]2C[C@H]1Cn1cccn1	ZINC001164840727	720615334	/nfs/dbraw/zinc/61/53/34/720615334.db2.gz	QLGTYSVNMINXDW-JTDSTZFVSA-N	1	1	376.468	1.794	20	30		GDEDMO
C#CCOCCC(=O)N[C@H]1CCC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1	ZINC001573286693	946818051	/nfs/dbraw/zinc/81/80/51/946818051.db2.gz	HPVDXFSJWHXUHT-SFHVURJKSA-N	1	1	382.468	1.377	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573288510	946868067	/nfs/dbraw/zinc/86/80/67/946868067.db2.gz	VAYJGIRTFOAWHR-CZUORRHYSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573288510	946868084	/nfs/dbraw/zinc/86/80/84/946868084.db2.gz	VAYJGIRTFOAWHR-CZUORRHYSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@]2(C)CC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)nc1	ZINC001573288564	946870714	/nfs/dbraw/zinc/87/07/14/946870714.db2.gz	RRZFGBXBIOAJEX-OAQYLSRUSA-N	1	1	387.447	1.637	20	30		GDEDMO
C=C(Br)C[N@@H+]1CC[C@@H](CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001573292278	946930513	/nfs/dbraw/zinc/93/05/13/946930513.db2.gz	RNNSFSZWRXMDIX-JTQLQIEISA-N	1	1	380.250	1.155	20	30		GDEDMO
C=C(Br)C[N@H+]1CC[C@@H](CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001573292278	946930519	/nfs/dbraw/zinc/93/05/19/946930519.db2.gz	RNNSFSZWRXMDIX-JTQLQIEISA-N	1	1	380.250	1.155	20	30		GDEDMO
C[C@H](C#N)C(=O)N(C)CCOCC[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573561419	946962796	/nfs/dbraw/zinc/96/27/96/946962796.db2.gz	KPICLXLWNORBCN-CYBMUJFWSA-N	1	1	389.435	1.072	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CC[C@]2(C1)CCCN(C(=O)c1c[nH]c(-c3nn[nH]n3)c1)C2	ZINC001573294823	946998740	/nfs/dbraw/zinc/99/87/40/946998740.db2.gz	HVVYTTBIHFOFKV-KRWDZBQOSA-N	1	1	375.864	1.875	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@]2(C1)CCCN(C(=O)c1c[nH]c(-c3nn[nH]n3)c1)C2	ZINC001573294823	946998749	/nfs/dbraw/zinc/99/87/49/946998749.db2.gz	HVVYTTBIHFOFKV-KRWDZBQOSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573566981	947036512	/nfs/dbraw/zinc/03/65/12/947036512.db2.gz	IQAWGUHEDPPBPV-CZUORRHYSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573566981	947036524	/nfs/dbraw/zinc/03/65/24/947036524.db2.gz	IQAWGUHEDPPBPV-CZUORRHYSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573567907	947059802	/nfs/dbraw/zinc/05/98/02/947059802.db2.gz	UUTQDSXQYVXVOZ-ZFWWWQNUSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)CC[C@@H]2C1	ZINC001573569802	947079927	/nfs/dbraw/zinc/07/99/27/947079927.db2.gz	FOAKVSQKFWBWNM-CFVMTHIKSA-N	1	1	383.431	1.446	20	30		GDEDMO
C[C@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573572066	947109577	/nfs/dbraw/zinc/10/95/77/947109577.db2.gz	DOEOLYKPTWDYFX-JZIBPQBNSA-N	1	1	383.431	1.777	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@@H]1[N@@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2	ZINC001573573493	947121099	/nfs/dbraw/zinc/12/10/99/947121099.db2.gz	OCFUORNWVHGTNO-GFJSAUFNSA-N	1	1	383.431	1.779	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)[C@@H]1C	ZINC001573308958	947187390	/nfs/dbraw/zinc/18/73/90/947187390.db2.gz	ACGWSVLVLZMANM-RNRVQEDPSA-N	1	1	388.447	1.412	20	30		GDEDMO
C=C[C@@](C)(CCOC)C(=O)N[C@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)[C@@H]1CC	ZINC001573310792	947226907	/nfs/dbraw/zinc/22/69/07/947226907.db2.gz	ZQJLDRYPTFXULH-YRNRMSPPSA-N	1	1	399.499	1.964	20	30		GDEDMO
C=CCOCC(=O)N1CCC[C@@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573343309	947554198	/nfs/dbraw/zinc/55/41/98/947554198.db2.gz	MTQKDGIXLSLJGP-KRWDZBQOSA-N	1	1	384.484	1.740	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575884249	949843773	/nfs/dbraw/zinc/84/37/73/949843773.db2.gz	HXRRDAAGDHJARY-SMDDNHRTSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@H+]1Cc1ccc(C#N)cc1	ZINC001575886489	949888912	/nfs/dbraw/zinc/88/89/12/949888912.db2.gz	MOLCDGVSJZRIRC-SUMWQHHRSA-N	1	1	390.451	1.849	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)CCN2C(=S)N=NC2c2cccs2)CC1	ZINC000064442346	530750350	/nfs/dbraw/zinc/75/03/50/530750350.db2.gz	HGZGTNTXKWZAED-UHFFFAOYSA-N	1	1	375.523	1.853	20	30		GDEDMO
C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1CN(C)CCN1C	ZINC000261787825	531099240	/nfs/dbraw/zinc/09/92/40/531099240.db2.gz	FZECCPXEAFOULG-CVEARBPZSA-N	1	1	388.343	1.438	20	30		GDEDMO
N#Cc1c(Cl)cccc1S(=O)(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1	ZINC000157084370	531206151	/nfs/dbraw/zinc/20/61/51/531206151.db2.gz	WEUZBXOTIGHMKB-LBPRGKRZSA-N	1	1	384.889	1.077	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CC[C@@H]([NH+]3CC=CC3)C2)cc1Br	ZINC000278700902	531381280	/nfs/dbraw/zinc/38/12/80/531381280.db2.gz	HKJJEMXZCZJCPI-CYBMUJFWSA-N	1	1	382.283	1.956	20	30		GDEDMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)COc1ccc(C#N)c(Br)c1	ZINC000449854193	531479792	/nfs/dbraw/zinc/47/97/92/531479792.db2.gz	IIUIQDGAWDKGNK-CYBMUJFWSA-N	1	1	381.274	1.062	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+](C)C[C@@H](O)c1ccccc1Br	ZINC000295377507	531570092	/nfs/dbraw/zinc/57/00/92/531570092.db2.gz	QHENWQIVZIWHNY-SMDDNHRTSA-N	1	1	384.274	1.815	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)C[C@@H](O)c1ccccc1Br	ZINC000295377507	531570097	/nfs/dbraw/zinc/57/00/97/531570097.db2.gz	QHENWQIVZIWHNY-SMDDNHRTSA-N	1	1	384.274	1.815	20	30		GDEDMO
C[N@H+]1C[C@@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1	ZINC000590279362	531686390	/nfs/dbraw/zinc/68/63/90/531686390.db2.gz	BONYLQKGJCHZBV-IINYFYTJSA-N	1	1	377.242	1.422	20	30		GDEDMO
Cc1ncsc1C[N@H+](C)C[C@@H]1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C1	ZINC000282387850	531747341	/nfs/dbraw/zinc/74/73/41/531747341.db2.gz	RGSWAOCJXLSGAL-HIFRSBDPSA-N	1	1	385.559	1.542	20	30		GDEDMO
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000282422013	531752086	/nfs/dbraw/zinc/75/20/86/531752086.db2.gz	TZQXNOBTMZXTPK-NVXWUHKLSA-N	1	1	382.555	1.530	20	30		GDEDMO
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000282422013	531752089	/nfs/dbraw/zinc/75/20/89/531752089.db2.gz	TZQXNOBTMZXTPK-NVXWUHKLSA-N	1	1	382.555	1.530	20	30		GDEDMO
CCC[N@H+]1CC[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000595194666	531870510	/nfs/dbraw/zinc/87/05/10/531870510.db2.gz	SBZQJFWNSDZTRB-CYBMUJFWSA-N	1	1	379.258	1.860	20	30		GDEDMO
C[N@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@H]2C1	ZINC000288254208	532276695	/nfs/dbraw/zinc/27/66/95/532276695.db2.gz	WMSFADYEYZFLHP-NHYWBVRUSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[S@](=O)C[C@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cn1)c1ccccc1	ZINC000290049779	532336031	/nfs/dbraw/zinc/33/60/31/532336031.db2.gz	VEPRFHFXTQAROJ-FYSMJZIKSA-N	1	1	377.491	1.436	20	30		GDEDMO
C[N@H+](Cc1cccc(-c2nn[nH]n2)c1)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O	ZINC000736823273	598615843	/nfs/dbraw/zinc/61/58/43/598615843.db2.gz	UMLFZXLNZHVHMV-KRWDZBQOSA-N	1	1	387.403	1.502	20	30		GDEDMO
C[N@@H+](Cc1cccc(-c2nn[nH]n2)c1)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O	ZINC000736823273	598615845	/nfs/dbraw/zinc/61/58/45/598615845.db2.gz	UMLFZXLNZHVHMV-KRWDZBQOSA-N	1	1	387.403	1.502	20	30		GDEDMO
N#Cc1cc(CN2CCC[N@@H+](Cc3ccnc(-c4nn[nH]n4)c3)CC2)ccn1	ZINC000826383882	607483262	/nfs/dbraw/zinc/48/32/62/607483262.db2.gz	WFJGIMFOSHBBIB-UHFFFAOYSA-N	1	1	375.440	1.236	20	30		GDEDMO
N#Cc1ccc(N2CC[NH+](C[C@H](O)c3ccc(-c4nn[nH]n4)cc3)CC2)c(F)c1	ZINC000822830013	606859665	/nfs/dbraw/zinc/85/96/65/606859665.db2.gz	SUEXQTPGRQOSCP-IBGZPJMESA-N	1	1	393.426	1.733	20	30		GDEDMO
C#CCCCCNC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000819693862	606988156	/nfs/dbraw/zinc/98/81/56/606988156.db2.gz	XOVAVBCLEFTALG-UHFFFAOYSA-N	1	1	381.484	1.888	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H]1COC(=O)c1cc(C)n(-c2cccc(-c3nn[nH]n3)c2)n1	ZINC000823850989	609143444	/nfs/dbraw/zinc/14/34/44/609143444.db2.gz	XCEBEZBHPWLAKM-QGZVFWFLSA-N	1	1	391.435	1.615	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)c1cc(C)n(-c2cccc(-c3nn[nH]n3)c2)n1	ZINC000823850989	609143447	/nfs/dbraw/zinc/14/34/47/609143447.db2.gz	XCEBEZBHPWLAKM-QGZVFWFLSA-N	1	1	391.435	1.615	20	30		GDEDMO
CSc1ccc([C@H](CNS(=O)(=O)N2CCO[C@H](C#N)C2)[NH+](C)C)cc1	ZINC000550023485	650587708	/nfs/dbraw/zinc/58/77/08/650587708.db2.gz	BOPTWLYOHOZDIF-ZBFHGGJFSA-N	1	1	384.527	1.070	20	30		GDEDMO
CSc1ccc([C@@H](CNS(=O)(=O)N2CCO[C@H](C#N)C2)[NH+](C)C)cc1	ZINC000550023482	650587726	/nfs/dbraw/zinc/58/77/26/650587726.db2.gz	BOPTWLYOHOZDIF-GDBMZVCRSA-N	1	1	384.527	1.070	20	30		GDEDMO
O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1C[NH+]1CCSCC1	ZINC000329453277	645314357	/nfs/dbraw/zinc/31/43/57/645314357.db2.gz	PHJMWPSEJCQMKL-AWEZNQCLSA-N	1	1	383.539	1.996	20	30		GDEDMO
CN(C[C@@H]1CCC[N@H+]1C)C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000421314984	646005041	/nfs/dbraw/zinc/00/50/41/646005041.db2.gz	ZIBMVPPKCZESCZ-LBPRGKRZSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[C@@H]1[C@H](C)N(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@H+]1C	ZINC000516098752	648513047	/nfs/dbraw/zinc/51/30/47/648513047.db2.gz	SKOPPBQJZAKLFB-MNOVXSKESA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@H](C)N(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@@H+]1C	ZINC000516098752	648513054	/nfs/dbraw/zinc/51/30/54/648513054.db2.gz	SKOPPBQJZAKLFB-MNOVXSKESA-N	1	1	379.258	1.810	20	30		GDEDMO
CN1CC[NH+](CCCCNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1	ZINC000581925230	651979304	/nfs/dbraw/zinc/97/93/04/651979304.db2.gz	JJSMSENNDXHFOM-UHFFFAOYSA-N	1	1	384.933	1.712	20	30		GDEDMO
N#Cc1ccc(OCC(=O)N2CC[C@H]([N@H+]3CC[C@H](O)C3)C2)cc1Br	ZINC000599938452	652519184	/nfs/dbraw/zinc/51/91/84/652519184.db2.gz	AVRAFNIWSCFQLH-KBPBESRZSA-N	1	1	394.269	1.367	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NCCNC(=O)c1cccc(Br)c1	ZINC000836488767	655145611	/nfs/dbraw/zinc/14/56/11/655145611.db2.gz	QJACPNFQHSNWDR-UHFFFAOYSA-N	1	1	395.301	1.433	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H](C)C2=CC[N@@H+](C)CC2)s1	ZINC000821812175	655435444	/nfs/dbraw/zinc/43/54/44/655435444.db2.gz	QYUQQXQDPLCUHH-CYBMUJFWSA-N	1	1	383.539	1.522	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CCC[N@H+](C(C)C)C2)s1	ZINC000822007116	655439097	/nfs/dbraw/zinc/43/90/97/655439097.db2.gz	DLNMRWBHEVUPAH-AWEZNQCLSA-N	1	1	385.555	1.744	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CC[N@H+](C(C)C)C2)s1	ZINC000874243908	656455152	/nfs/dbraw/zinc/45/51/52/656455152.db2.gz	XVOLALBWKLBBLB-CQSZACIVSA-N	1	1	385.555	1.601	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2ccc(Br)cc2-n2cnnn2)C1	ZINC000923550649	656569694	/nfs/dbraw/zinc/56/96/94/656569694.db2.gz	DTQYDAOGAPZIJZ-CYBMUJFWSA-N	1	1	389.257	1.252	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(Br)cc2-n2cnnn2)C1	ZINC000923550649	656569697	/nfs/dbraw/zinc/56/96/97/656569697.db2.gz	DTQYDAOGAPZIJZ-CYBMUJFWSA-N	1	1	389.257	1.252	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2cc(Br)cc3[nH]c(=O)[nH]c32)C1	ZINC000923559968	656571358	/nfs/dbraw/zinc/57/13/58/656571358.db2.gz	MGPIKUPLWMOTLT-LLVKDONJSA-N	1	1	377.242	1.858	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cc(Br)cc3[nH]c(=O)[nH]c32)C1	ZINC000923559968	656571365	/nfs/dbraw/zinc/57/13/65/656571365.db2.gz	MGPIKUPLWMOTLT-LLVKDONJSA-N	1	1	377.242	1.858	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)C1	ZINC000923584127	656572329	/nfs/dbraw/zinc/57/23/29/656572329.db2.gz	USDMJMRAPRPMEC-WFASDCNBSA-N	1	1	375.416	1.805	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)C1	ZINC000923584127	656572331	/nfs/dbraw/zinc/57/23/31/656572331.db2.gz	USDMJMRAPRPMEC-WFASDCNBSA-N	1	1	375.416	1.805	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CNC(=O)c2ccc(Br)cc2)C1	ZINC000923593921	656573710	/nfs/dbraw/zinc/57/37/10/656573710.db2.gz	DTVCNHNUFYRNTI-HNNXBMFYSA-N	1	1	378.270	1.393	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CNC(=O)c2ccc(Br)cc2)C1	ZINC000923593921	656573715	/nfs/dbraw/zinc/57/37/15/656573715.db2.gz	DTVCNHNUFYRNTI-HNNXBMFYSA-N	1	1	378.270	1.393	20	30		GDEDMO
NC(=O)NC(=O)CC[N@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932941749	657231995	/nfs/dbraw/zinc/23/19/95/657231995.db2.gz	ANDXRGVYGLBAOA-OLQVQODUSA-N	1	1	383.239	1.674	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3cc(C#N)c4ccccc4n3)C2)C1	ZINC001164721588	720285657	/nfs/dbraw/zinc/28/56/57/720285657.db2.gz	LLHVXRVNFVRBDW-JOCHJYFZSA-N	1	1	393.491	1.771	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3cc(C#N)c4ccccc4n3)C2)C1	ZINC001164721588	720285660	/nfs/dbraw/zinc/28/56/60/720285660.db2.gz	LLHVXRVNFVRBDW-JOCHJYFZSA-N	1	1	393.491	1.771	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C1)CCOC2	ZINC001164875283	721171858	/nfs/dbraw/zinc/17/18/58/721171858.db2.gz	KTDXGVFOHQGTDF-PMACEKPBSA-N	1	1	391.475	1.901	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nccc(Cl)c3C#N)CC2)C1	ZINC001164870367	721267037	/nfs/dbraw/zinc/26/70/37/721267037.db2.gz	XBHBHGGBONUQKS-UHFFFAOYSA-N	1	1	391.903	1.614	20	30		GDEDMO
Cc1cc(C#N)c(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)nc1C	ZINC001164869895	721269751	/nfs/dbraw/zinc/26/97/51/721269751.db2.gz	SLSWDGFDEBZPRR-UHFFFAOYSA-N	1	1	385.512	1.577	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ncc(Cl)cc3C#N)CC2)C1	ZINC001164875536	721280730	/nfs/dbraw/zinc/28/07/30/721280730.db2.gz	WUYYLEDVRCOTQM-UHFFFAOYSA-N	1	1	391.903	1.614	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4ncc(Cl)nc4C#N)C3)O2)CC1	ZINC001164892245	721392825	/nfs/dbraw/zinc/39/28/25/721392825.db2.gz	SJOGYKXRZLPLEK-DNVCBOLYSA-N	1	1	390.919	1.767	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[C@H]2C[N@@H+](Cc3cccnc3)CCO[C@H]2C1	ZINC001164983128	722111803	/nfs/dbraw/zinc/11/18/03/722111803.db2.gz	YJMGOEMNEUIXFD-LPHOPBHVSA-N	1	1	394.435	1.984	20	30		GDEDMO
N#Cc1ccc([N+](=O)[O-])c(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)n1	ZINC001164982149	722116639	/nfs/dbraw/zinc/11/66/39/722116639.db2.gz	WCGSPECUSVUBID-APWZRJJASA-N	1	1	394.435	1.984	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2nccc(Cl)c2C#N)CC3)CC1	ZINC001164998055	722231006	/nfs/dbraw/zinc/23/10/06/722231006.db2.gz	VLGOEHMPDLZMSP-UHFFFAOYSA-N	1	1	383.887	1.754	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@H]1CC[N@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573567218	947037326	/nfs/dbraw/zinc/03/73/26/947037326.db2.gz	KGUBODATDHDPLK-CSMYWGQOSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1(C)C	ZINC001573574015	947128260	/nfs/dbraw/zinc/12/82/60/947128260.db2.gz	QGVPMCULUCRDGP-MLGOLLRUSA-N	1	1	385.447	1.882	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCC1(F)F	ZINC001573584594	947228158	/nfs/dbraw/zinc/22/81/58/947228158.db2.gz	YWLZIBGFFNCDPN-WFASDCNBSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=CCCCC(=O)NC[C@@]1(O)CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573335347	947476697	/nfs/dbraw/zinc/47/66/97/947476697.db2.gz	XUEDXXOFMRJUPY-IBGZPJMESA-N	1	1	388.447	1.415	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)c[nH]1	ZINC001571120206	952500242	/nfs/dbraw/zinc/50/02/42/952500242.db2.gz	KZRAPKQSQNDYKN-OAHLLOKOSA-N	1	1	376.424	1.461	20	30		GDEDMO
C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)C[C@H]1NC(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001571120449	952503201	/nfs/dbraw/zinc/50/32/01/952503201.db2.gz	NBHNVWHNPILQRW-SJKOYZFVSA-N	1	1	376.424	1.317	20	30		GDEDMO
C[N@@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1	ZINC000292157922	531338118	/nfs/dbraw/zinc/33/81/18/531338118.db2.gz	KQLIRCNNXFZYRG-AWEZNQCLSA-N	1	1	384.889	1.506	20	30		GDEDMO
C#CCNC(=O)CC[NH+]1CCN(C(=O)c2ccc(Br)cc2)CC1	ZINC000292706673	531372248	/nfs/dbraw/zinc/37/22/48/531372248.db2.gz	AVCBFDLTACJZJZ-UHFFFAOYSA-N	1	1	378.270	1.346	20	30		GDEDMO
C[NH+](C)[C@@]1(CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CCSC1	ZINC000267151181	531403534	/nfs/dbraw/zinc/40/35/34/531403534.db2.gz	WWAWITWZHKSBKE-QGZVFWFLSA-N	1	1	381.523	1.027	20	30		GDEDMO
C[N@H+](CCC#N)C[C@@H](O)Cn1nnc(Cc2ccccc2Br)n1	ZINC000414121283	531431311	/nfs/dbraw/zinc/43/13/11/531431311.db2.gz	GIGCWFNSYGTKLD-CYBMUJFWSA-N	1	1	379.262	1.233	20	30		GDEDMO
C[N@@H+](CCC#N)C[C@@H](O)Cn1nnc(Cc2ccccc2Br)n1	ZINC000414121283	531431314	/nfs/dbraw/zinc/43/13/14/531431314.db2.gz	GIGCWFNSYGTKLD-CYBMUJFWSA-N	1	1	379.262	1.233	20	30		GDEDMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)COc1cccc(Br)c1C#N	ZINC000449853722	531480016	/nfs/dbraw/zinc/48/00/16/531480016.db2.gz	HHDVUALCJJVZAW-GFCCVEGCSA-N	1	1	381.274	1.062	20	30		GDEDMO
C[C@H](CNC(=O)COc1ccc(C#N)c(Br)c1)C[NH+]1CCOCC1	ZINC000449914967	531482228	/nfs/dbraw/zinc/48/22/28/531482228.db2.gz	RZSATHTTYLBOSZ-CYBMUJFWSA-N	1	1	396.285	1.784	20	30		GDEDMO
C=CCOc1ccc(Br)cc1NC(=O)C(=O)NCC(F)(F)C[NH3+]	ZINC000415616090	531504551	/nfs/dbraw/zinc/50/45/51/531504551.db2.gz	SDLWKPUTAHTFHT-UHFFFAOYSA-N	1	1	392.200	1.663	20	30		GDEDMO
C[C@@H]1C[N@H+](CCO)[C@H](C)CN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000416315019	531575301	/nfs/dbraw/zinc/57/53/01/531575301.db2.gz	UFRRFYMFSWMXMG-CHWSQXEVSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)[C@H](C)CN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000416315019	531575309	/nfs/dbraw/zinc/57/53/09/531575309.db2.gz	UFRRFYMFSWMXMG-CHWSQXEVSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[NH+](C)Cc1ccc(NC(=O)C(=O)N2CC[C@](F)(C#N)C2)cc1Br	ZINC000615635485	531624736	/nfs/dbraw/zinc/62/47/36/531624736.db2.gz	XSXIKZIDGPUDEE-INIZCTEOSA-N	1	1	397.248	1.913	20	30		GDEDMO
CS(=O)(=O)c1ccc(C[NH2+]CCS(=O)(=O)c2ccc(C#N)cc2)s1	ZINC000563002105	531797339	/nfs/dbraw/zinc/79/73/39/531797339.db2.gz	BRUXXGWXPHDAPP-UHFFFAOYSA-N	1	1	384.504	1.587	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NC[C@@]1(O)CC[N@@H+](Cc2ccccc2)C1	ZINC000593551034	531842709	/nfs/dbraw/zinc/84/27/09/531842709.db2.gz	QVSXRIVRMYZQRA-KRWDZBQOSA-N	1	1	377.491	1.535	20	30		GDEDMO
CN(C)C(=O)C[N@@H+]1CCCN(Cc2ccc(Br)cc2C#N)CC1	ZINC000367892666	531874638	/nfs/dbraw/zinc/87/46/38/531874638.db2.gz	ROKDZQNVOZAJSW-UHFFFAOYSA-N	1	1	379.302	1.917	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCCN(Cc2ccc(Br)cc2C#N)CC1	ZINC000367892666	531874643	/nfs/dbraw/zinc/87/46/43/531874643.db2.gz	ROKDZQNVOZAJSW-UHFFFAOYSA-N	1	1	379.302	1.917	20	30		GDEDMO
COc1nc(N2CC[NH+](C[C@H](O)CC(C)(C)C#N)CC2)ncc1Br	ZINC000598593666	531986979	/nfs/dbraw/zinc/98/69/79/531986979.db2.gz	VCLOBUWLDKDOLX-GFCCVEGCSA-N	1	1	398.305	1.670	20	30		GDEDMO
CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H]2CCC[N@H+](Cc3cccs3)C2)C1	ZINC000328649618	532089177	/nfs/dbraw/zinc/08/91/77/532089177.db2.gz	ATSMQBVBDDJVRN-GDBMZVCRSA-N	1	1	385.555	1.993	20	30		GDEDMO
CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H]2CCC[N@@H+](Cc3cccs3)C2)C1	ZINC000328649618	532089184	/nfs/dbraw/zinc/08/91/84/532089184.db2.gz	ATSMQBVBDDJVRN-GDBMZVCRSA-N	1	1	385.555	1.993	20	30		GDEDMO
C[C@@H]1Cc2cc(C(=O)NCC[NH+]3CCSCC3)ccc2N1S(C)(=O)=O	ZINC000329464916	532104076	/nfs/dbraw/zinc/10/40/76/532104076.db2.gz	VFKMDPHTTOSURR-CYBMUJFWSA-N	1	1	383.539	1.751	20	30		GDEDMO
C=CCS(=O)(=O)CCNC(=O)NC[C@H]1CCC[N@H+](Cc2cccs2)C1	ZINC000272802770	532115698	/nfs/dbraw/zinc/11/56/98/532115698.db2.gz	DZPAFRIYYKPDLZ-OAHLLOKOSA-N	1	1	385.555	1.860	20	30		GDEDMO
C=CCS(=O)(=O)CCNC(=O)NC[C@H]1CCC[N@@H+](Cc2cccs2)C1	ZINC000272802770	532115700	/nfs/dbraw/zinc/11/57/00/532115700.db2.gz	DZPAFRIYYKPDLZ-OAHLLOKOSA-N	1	1	385.555	1.860	20	30		GDEDMO
C[C@]1(F)C[NH2+]CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000332339803	532181587	/nfs/dbraw/zinc/18/15/87/532181587.db2.gz	NJYUFXBTSIBJFD-HNNXBMFYSA-N	1	1	383.221	1.419	20	30		GDEDMO
CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000287484307	532217883	/nfs/dbraw/zinc/21/78/83/532217883.db2.gz	FQIMJPDBUAQXCG-CYBMUJFWSA-N	1	1	379.258	1.860	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H]1C[N@H+](CC)CCO1	ZINC000735420845	599188903	/nfs/dbraw/zinc/18/89/03/599188903.db2.gz	UTTVSLNXSMPIKF-QGZVFWFLSA-N	1	1	385.472	1.285	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H]1C[N@@H+](CC)CCO1	ZINC000735420845	599188907	/nfs/dbraw/zinc/18/89/07/599188907.db2.gz	UTTVSLNXSMPIKF-QGZVFWFLSA-N	1	1	385.472	1.285	20	30		GDEDMO
C=C(C)CN(CC)C(=O)[C@@H](C)[NH+]1CCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000735399698	598252540	/nfs/dbraw/zinc/25/25/40/598252540.db2.gz	SZCSLEZQUDRSQW-MRXNPFEDSA-N	1	1	383.500	1.802	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1	ZINC000822819584	606249913	/nfs/dbraw/zinc/24/99/13/606249913.db2.gz	XCMJWBGVCIJKEY-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCOc1cccc(-c2nn[nH]n2)c1	ZINC000820803658	606782650	/nfs/dbraw/zinc/78/26/50/606782650.db2.gz	DSMDICYIJUBGQY-AWEZNQCLSA-N	1	1	391.439	1.118	20	30		GDEDMO
C[C@H]1CN(c2nccnc2C#N)CC[N@H+]1CCOc1cccc(-c2nn[nH]n2)c1	ZINC000820803658	606782653	/nfs/dbraw/zinc/78/26/53/606782653.db2.gz	DSMDICYIJUBGQY-AWEZNQCLSA-N	1	1	391.439	1.118	20	30		GDEDMO
N#C[C@H](c1ccccc1)N1CC[NH+](C[C@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822801518	606847799	/nfs/dbraw/zinc/84/77/99/606847799.db2.gz	KIOXOKYEQMKRLJ-UXHICEINSA-N	1	1	389.463	1.783	20	30		GDEDMO
N#Cc1cccc(CN2CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H](O)C2)c1	ZINC000826386635	607958842	/nfs/dbraw/zinc/95/88/42/607958842.db2.gz	MPVQEYKEJOFWJJ-HXUWFJFHSA-N	1	1	389.463	1.417	20	30		GDEDMO
COCCC[N@@H+](C)CCNS(=O)(=O)c1cccc(Br)c1C#N	ZINC000553501071	650649521	/nfs/dbraw/zinc/64/95/21/650649521.db2.gz	FUMDNNVZDAJJHH-UHFFFAOYSA-N	1	1	390.303	1.567	20	30		GDEDMO
C=CCN1CC[C@@H]([NH+]2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)C1=O	ZINC000330377609	645354070	/nfs/dbraw/zinc/35/40/70/645354070.db2.gz	FHOQUBACIRCHMG-CYBMUJFWSA-N	1	1	383.436	1.062	20	30		GDEDMO
N#Cc1cccc(S(=O)(=O)CC[NH2+][C@@H]2CCN(CC(F)(F)F)C2=O)c1	ZINC000575174677	651587780	/nfs/dbraw/zinc/58/77/80/651587780.db2.gz	OICXMGOFVLLDHU-CYBMUJFWSA-N	1	1	375.372	1.085	20	30		GDEDMO
CCN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1CC[N@@H+](C)C1	ZINC000595110640	652393048	/nfs/dbraw/zinc/39/30/48/652393048.db2.gz	OQJLKPKBNJSSEB-CYBMUJFWSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1C[N@H+]2CCN1CCC2	ZINC000597627475	652455156	/nfs/dbraw/zinc/45/51/56/652455156.db2.gz	UVDJGZKWUHJJSP-CYBMUJFWSA-N	1	1	393.285	1.206	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@H+]([C@@H](C)c2ccccc2)C1	ZINC000793931421	655127553	/nfs/dbraw/zinc/12/75/53/655127553.db2.gz	OVRWYNMLAKLQBK-ZFWWWQNUSA-N	1	1	380.286	1.963	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NCc1cc(Br)c2c(c1)OCCO2	ZINC000836255792	655137104	/nfs/dbraw/zinc/13/71/04/655137104.db2.gz	DNHLATCZQSQPGU-UHFFFAOYSA-N	1	1	396.285	1.975	20	30		GDEDMO
C#C[C@@H]1COCCN1C(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000839597078	655255506	/nfs/dbraw/zinc/25/55/06/655255506.db2.gz	CLPFNDNACZBPLI-CQSZACIVSA-N	1	1	394.269	1.310	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl	ZINC000843897480	655402831	/nfs/dbraw/zinc/40/28/31/655402831.db2.gz	YJGAYTOGXQQSFE-UHFFFAOYSA-N	1	1	392.308	1.343	20	30		GDEDMO
N#Cc1cccc(C[NH+]2CCC(NS(=O)(=O)c3c[nH]nc3Cl)CC2)c1	ZINC000846045214	655446229	/nfs/dbraw/zinc/44/62/29/655446229.db2.gz	RYPRGWKJEUITSL-UHFFFAOYSA-N	1	1	379.873	1.878	20	30		GDEDMO
C#CCNC(=O)CC[N@H+]1C[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OC)C1	ZINC000823491807	655464038	/nfs/dbraw/zinc/46/40/38/655464038.db2.gz	ASMHKWMNMHMDQE-JKSUJKDBSA-N	1	1	393.281	1.777	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000825516756	655490395	/nfs/dbraw/zinc/49/03/95/655490395.db2.gz	AKFKIEOQSXPDTP-QWHCGFSZSA-N	1	1	394.269	1.679	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@H+]3CCCC[C@H]23)s1	ZINC000874050505	656439203	/nfs/dbraw/zinc/43/92/03/656439203.db2.gz	RIOPWWKANITCDK-HUUCEWRRSA-N	1	1	383.539	1.498	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CN(C)C(=O)c2ccc(Br)o2)C1	ZINC000923583383	656571731	/nfs/dbraw/zinc/57/17/31/656571731.db2.gz	BGLPLJDLWXJMTD-LBPRGKRZSA-N	1	1	382.258	1.328	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CN(C)C(=O)c2ccc(Br)o2)C1	ZINC000923583383	656571736	/nfs/dbraw/zinc/57/17/36/656571736.db2.gz	BGLPLJDLWXJMTD-LBPRGKRZSA-N	1	1	382.258	1.328	20	30		GDEDMO
Cn1cc(C[NH2+]C[C@H](O)COc2ccc(CC#N)cc2)c(Br)n1	ZINC000905519284	659461237	/nfs/dbraw/zinc/46/12/37/659461237.db2.gz	AANZWUZOIFQHGQ-AWEZNQCLSA-N	1	1	379.258	1.778	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CC[C@H]([NH+]3CC=CC3)C2)ccc1Br	ZINC000906991447	659637158	/nfs/dbraw/zinc/63/71/58/659637158.db2.gz	MXUCXLUVXUDDDS-ZDUSSCGKSA-N	1	1	382.283	1.956	20	30		GDEDMO
C[N@H+]1C[C@@H]2CN(S(=O)(=O)c3ccc(C#N)c(Br)c3)C[C@]2(C)C1	ZINC000907563218	659784535	/nfs/dbraw/zinc/78/45/35/659784535.db2.gz	BWHJJKWXOAIZJX-DOMZBBRYSA-N	1	1	384.299	1.893	20	30		GDEDMO
C[N@@H+]1CCO[C@@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2snc(Cl)c2C#N)C1	ZINC001055296645	677679884	/nfs/dbraw/zinc/67/98/84/677679884.db2.gz	URUZZRGHVUCPBY-FOUMNBMASA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2snc(Cl)c2C#N)C1	ZINC001055296645	677679885	/nfs/dbraw/zinc/67/98/85/677679885.db2.gz	URUZZRGHVUCPBY-FOUMNBMASA-N	1	1	381.889	1.225	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc1C#N	ZINC001164736806	720699683	/nfs/dbraw/zinc/69/96/83/720699683.db2.gz	BIVPGXMFZJJFRW-VXGBXAGGSA-N	1	1	382.815	1.005	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc1C#N	ZINC001164736806	720699689	/nfs/dbraw/zinc/69/96/89/720699689.db2.gz	BIVPGXMFZJJFRW-VXGBXAGGSA-N	1	1	382.815	1.005	20	30		GDEDMO
N#Cc1cnc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c(C#N)c1	ZINC001164744987	720820232	/nfs/dbraw/zinc/82/02/32/720820232.db2.gz	VTVAREWTGHTBGP-VAMGGRTRSA-N	1	1	388.479	1.796	20	30		GDEDMO
COc1nc(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)c(F)cc1C#N	ZINC001164877670	721135091	/nfs/dbraw/zinc/13/50/91/721135091.db2.gz	PPURRWIEDWIIAN-SJORKVTESA-N	1	1	383.427	1.976	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ncc(C#N)cc3F)CC2)C1	ZINC001164875388	721280876	/nfs/dbraw/zinc/28/08/76/721280876.db2.gz	VZBFZMPWLGQEAJ-UHFFFAOYSA-N	1	1	375.448	1.099	20	30		GDEDMO
COc1nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@H]3OCCC[C@H]32)ncc1C#N	ZINC001164799111	721539864	/nfs/dbraw/zinc/53/98/64/721539864.db2.gz	ASNBZYKDMCUTDW-SQNIBIBYSA-N	1	1	380.452	1.620	20	30		GDEDMO
COc1nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@H]3OCCC[C@H]32)ncc1C#N	ZINC001164799111	721539871	/nfs/dbraw/zinc/53/98/71/721539871.db2.gz	ASNBZYKDMCUTDW-SQNIBIBYSA-N	1	1	380.452	1.620	20	30		GDEDMO
N#Cc1c[nH]c2ncnc(N3CC[C@@H]4C[N@@H+](Cc5cccnc5)CCO[C@@H]4C3)c12	ZINC001164979201	722099890	/nfs/dbraw/zinc/09/98/90/722099890.db2.gz	HJCBSETXNVNABQ-SJLPKXTDSA-N	1	1	389.463	1.952	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC(C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)CC1	ZINC001571260551	945418755	/nfs/dbraw/zinc/41/87/55/945418755.db2.gz	WLCXJTZLQAXROO-ZDUSSCGKSA-N	1	1	385.447	1.836	20	30		GDEDMO
N#Cc1cccc(C[N@@H+]2CCC[C@@H](CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)c1	ZINC001571299154	946240949	/nfs/dbraw/zinc/24/09/49/946240949.db2.gz	OOHVRJVEBOXVOV-INIZCTEOSA-N	1	1	390.451	1.708	20	30		GDEDMO
C#CCC[N@H+]1CCc2ccccc2[C@@H]1CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001573283382	946712456	/nfs/dbraw/zinc/71/24/56/946712456.db2.gz	SGZOSJMIWMFNGN-SFHVURJKSA-N	1	1	375.436	1.547	20	30		GDEDMO
C#CCOCCC(=O)NCC[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573287444	946838020	/nfs/dbraw/zinc/83/80/20/946838020.db2.gz	CAOBAJIGOVDWEO-AWEZNQCLSA-N	1	1	388.497	1.296	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC(C[N@@H+](C)Cc2cc(F)ccc2-c2nn[nH]n2)CC1	ZINC001573563725	946984903	/nfs/dbraw/zinc/98/49/03/946984903.db2.gz	CKXDQRXWDFXUAO-ZDUSSCGKSA-N	1	1	385.447	1.836	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@]2(C1)CCCN(C(=O)c1ccc(-c3nn[nH]n3)[nH]1)C2	ZINC001573296051	947038220	/nfs/dbraw/zinc/03/82/20/947038220.db2.gz	YJOKVKWFPPFYSL-KRWDZBQOSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2[C@H]1CC[N@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573567221	947038375	/nfs/dbraw/zinc/03/83/75/947038375.db2.gz	KGUBODATDHDPLK-OAUYIBNBSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@@]2(C)C1	ZINC001573569678	947077166	/nfs/dbraw/zinc/07/71/66/947077166.db2.gz	DPYRNPYGLHQRMN-HGQUKEQDSA-N	1	1	383.431	1.446	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@]12CCC[C@@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2	ZINC001573573912	947126164	/nfs/dbraw/zinc/12/61/64/947126164.db2.gz	PPHDFSRQDZBEME-RNRVQEDPSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1(C)C	ZINC001573575345	947137560	/nfs/dbraw/zinc/13/75/60/947137560.db2.gz	XLJFNCFEOIMAAP-MLGOLLRUSA-N	1	1	385.447	1.882	20	30		GDEDMO
C=CC(C)(C)C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cc(-c4nn[nH]n4)ccc3OC)C[C@H]21	ZINC001573304591	947139820	/nfs/dbraw/zinc/13/98/20/947139820.db2.gz	CQDLKABIVBUYEX-QLPKVWCKSA-N	1	1	382.468	1.634	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CC[C@H](C[N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573309132	947191792	/nfs/dbraw/zinc/19/17/92/947191792.db2.gz	CXGDNYQTMAYBIH-QRWLVFNGSA-N	1	1	384.484	1.474	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@@H+](Cc1cc(-c3nn[nH]n3)ccc1F)C2	ZINC001573587268	947302879	/nfs/dbraw/zinc/30/28/79/947302879.db2.gz	YWSZKXVKDIANHC-ODYMNIRHSA-N	1	1	383.431	1.636	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N[C@@H]1CCCC[C@H]1[NH+]=c1cc(C)[nH]cc1-c1nn[nH]n1	ZINC001573335755	947488169	/nfs/dbraw/zinc/48/81/69/947488169.db2.gz	CYYPEJJYTJZLBT-USXIJHARSA-N	1	1	399.499	1.813	20	30		GDEDMO
C=CCOCC(=O)NCC[C@@H]1C[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@H]1C	ZINC001573344006	947566684	/nfs/dbraw/zinc/56/66/84/947566684.db2.gz	WDBYVIREPKCJSP-ZIAGYGMSSA-N	1	1	390.513	1.705	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)C#CC2CC2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575866541	949414490	/nfs/dbraw/zinc/41/44/90/949414490.db2.gz	GPEHOWUQNZRPAH-FZKQIMNGSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)C#CC2CC2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575866541	949414511	/nfs/dbraw/zinc/41/45/11/949414511.db2.gz	GPEHOWUQNZRPAH-FZKQIMNGSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2ccc(C#N)[nH]2)CCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001575892235	950061619	/nfs/dbraw/zinc/06/16/19/950061619.db2.gz	UQQLXMFMSMSZLR-SUMWQHHRSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H]1CC[N@H+](Cc2ccccc2)C[C@H]1Nc1cnc(-c2nn[nH]n2)c(C#N)n1	ZINC001576213524	950633457	/nfs/dbraw/zinc/63/34/57/950633457.db2.gz	BQLHGXMLNDCXLX-CZUORRHYSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1Nc1cnc(-c2nn[nH]n2)c(C#N)n1	ZINC001576213524	950633468	/nfs/dbraw/zinc/63/34/68/950633468.db2.gz	BQLHGXMLNDCXLX-CZUORRHYSA-N	1	1	375.440	1.851	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CC[C@H]2[C@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571120540	952505873	/nfs/dbraw/zinc/50/58/73/952505873.db2.gz	NEPIKWJZRHEBHL-DOMZBBRYSA-N	1	1	375.864	1.874	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@H]2[C@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571120540	952505883	/nfs/dbraw/zinc/50/58/83/952505883.db2.gz	NEPIKWJZRHEBHL-DOMZBBRYSA-N	1	1	375.864	1.874	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+](C)[C@H]1CCCN(C(=O)[C@H](C)C#N)C1	ZINC001571233629	953194349	/nfs/dbraw/zinc/19/43/49/953194349.db2.gz	YVNOYZLWLGWENY-CJNGLKHVSA-N	1	1	383.456	1.458	20	30		GDEDMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000054211593	530699608	/nfs/dbraw/zinc/69/96/08/530699608.db2.gz	IPWLLIQIRWNIDK-OLZOCXBDSA-N	1	1	393.285	1.633	20	30		GDEDMO
N#CCNC(=O)C[NH+]1CCC(C(=O)Nc2ccc(Br)cc2)CC1	ZINC000066497446	530762512	/nfs/dbraw/zinc/76/25/12/530762512.db2.gz	GMCNYBBHOXFFKL-UHFFFAOYSA-N	1	1	379.258	1.739	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)s1	ZINC000435434177	531263526	/nfs/dbraw/zinc/26/35/26/531263526.db2.gz	REPBGXJSEWLOKC-UHFFFAOYSA-N	1	1	377.491	1.930	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(C2CC2)n1	ZINC000293485441	531424047	/nfs/dbraw/zinc/42/40/47/531424047.db2.gz	VZNSUFSXPATAGS-UHFFFAOYSA-N	1	1	393.285	1.731	20	30		GDEDMO
C=CC[NH+]1CCC(NCc2ccc(S(N)(=O)=O)c(Br)c2)CC1	ZINC000414344730	531440993	/nfs/dbraw/zinc/44/09/93/531440993.db2.gz	ZREXIXHHNAJSCU-UHFFFAOYSA-N	1	1	388.331	1.837	20	30		GDEDMO
CN1CC[N@@H+](C)C[C@@H]1CNC(=O)COc1cccc(Br)c1C#N	ZINC000449853728	531479280	/nfs/dbraw/zinc/47/92/80/531479280.db2.gz	HHDVUALCJJVZAW-LBPRGKRZSA-N	1	1	381.274	1.062	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1	ZINC000449847015	531479660	/nfs/dbraw/zinc/47/96/60/531479660.db2.gz	CRGNQXJITFSFPF-CYBMUJFWSA-N	1	1	382.258	1.536	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O	ZINC000294595522	531486500	/nfs/dbraw/zinc/48/65/00/531486500.db2.gz	LSDGOEWFWVRPFS-AWEZNQCLSA-N	1	1	379.258	1.390	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)C[C@@H]21	ZINC000590791621	531700230	/nfs/dbraw/zinc/70/02/30/531700230.db2.gz	NOXVPNYCVUWXCF-YGRLFVJLSA-N	1	1	377.242	1.422	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@H]2C1	ZINC000591415334	531722899	/nfs/dbraw/zinc/72/28/99/531722899.db2.gz	QPSQCMLMEUUGKA-YPMHNXCESA-N	1	1	377.242	1.422	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1cccc(C#N)c1Br)[C@H]1C[N@H+](C)CCO1	ZINC000591412729	531721762	/nfs/dbraw/zinc/72/17/62/531721762.db2.gz	KBLSBHBFJOQQJA-GXFFZTMASA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1cccc(C#N)c1Br)[C@H]1C[N@@H+](C)CCO1	ZINC000591412729	531721769	/nfs/dbraw/zinc/72/17/69/531721769.db2.gz	KBLSBHBFJOQQJA-GXFFZTMASA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@@H](C#N)CN(C)S(=O)(=O)NC[C@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000282422018	531751867	/nfs/dbraw/zinc/75/18/67/531751867.db2.gz	TZQXNOBTMZXTPK-RDJZCZTQSA-N	1	1	382.555	1.530	20	30		GDEDMO
C[C@@H](C#N)CN(C)S(=O)(=O)NC[C@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000282422018	531751872	/nfs/dbraw/zinc/75/18/72/531751872.db2.gz	TZQXNOBTMZXTPK-RDJZCZTQSA-N	1	1	382.555	1.530	20	30		GDEDMO
Cc1cc(N2CCC(NS(=O)(=O)c3ccsc3C#N)CC2)nc(C)[nH+]1	ZINC000593559284	531845356	/nfs/dbraw/zinc/84/53/56/531845356.db2.gz	MFZBTLXDKISQMT-UHFFFAOYSA-N	1	1	377.495	1.974	20	30		GDEDMO
C[C@@H]1C[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@H+]1C	ZINC000419667972	531950238	/nfs/dbraw/zinc/95/02/38/531950238.db2.gz	CPFQZSVGTFSHFF-ZYHUDNBSSA-N	1	1	379.258	1.858	20	30		GDEDMO
C[C@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419671564	531950592	/nfs/dbraw/zinc/95/05/92/531950592.db2.gz	GIBNAMZISKBQHT-HZMBPMFUSA-N	1	1	391.269	1.858	20	30		GDEDMO
CS(=O)(=O)N1CCC[C@@H](NC(=O)NCC[N@@H+]2CCc3sccc3C2)C1	ZINC000328756586	532092458	/nfs/dbraw/zinc/09/24/58/532092458.db2.gz	UIQBGILBBRMSTK-CQSZACIVSA-N	1	1	386.543	1.034	20	30		GDEDMO
CS(=O)(=O)N1CCC[C@@H](NC(=O)NCC[N@H+]2CCc3sccc3C2)C1	ZINC000328756586	532092460	/nfs/dbraw/zinc/09/24/60/532092460.db2.gz	UIQBGILBBRMSTK-CQSZACIVSA-N	1	1	386.543	1.034	20	30		GDEDMO
C=CCOCCCC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000819751717	599133999	/nfs/dbraw/zinc/13/39/99/599133999.db2.gz	ZSOMDSYBZWJSGL-UHFFFAOYSA-N	1	1	384.484	1.884	20	30		GDEDMO
N#Cc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)nc1	ZINC000737709951	598458355	/nfs/dbraw/zinc/45/83/55/598458355.db2.gz	OTUVZLKZOZLJJF-UHFFFAOYSA-N	1	1	388.435	1.481	20	30		GDEDMO
N#CCOc1ccc(C[NH+]2CCN(c3ncccc3-c3nn[nH]n3)CC2)cc1	ZINC000737695088	598538000	/nfs/dbraw/zinc/53/80/00/598538000.db2.gz	JRWATXCVGBGYEP-UHFFFAOYSA-N	1	1	376.424	1.486	20	30		GDEDMO
CC[NH+]1CCN(C(=O)CC2CC[NH+]([C@@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)CC1	ZINC000737114719	600571227	/nfs/dbraw/zinc/57/12/27/600571227.db2.gz	DWXCTKUUCCTNST-OAQYLSRUSA-N	1	1	398.507	1.950	20	30		GDEDMO
C#CC[NH+]1CCC(C(=O)N[C@]2(C(=O)[O-])CCC[N@@H+](Cc3ccccc3)C2)CC1	ZINC000825614190	601740044	/nfs/dbraw/zinc/74/00/44/601740044.db2.gz	IJUCTJJXPDHGJD-JOCHJYFZSA-N	1	1	383.492	1.567	20	30		GDEDMO
O=C1Nc2ccc(Cl)cc2C1=NNC(=S)NCCC[NH+]1CCOCC1	ZINC000021274177	644260060	/nfs/dbraw/zinc/26/00/60/644260060.db2.gz	TVMOLYQTRVFKTD-UHFFFAOYSA-N	1	1	381.889	1.832	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)Nc1ccc(NC(=O)C[NH+](C)C)cc1	ZINC000175111971	644902874	/nfs/dbraw/zinc/90/28/74/644902874.db2.gz	FSBLYDLAWAJINL-UHFFFAOYSA-N	1	1	383.246	1.150	20	30		GDEDMO
C[C@H](CC#N)N(C)S(=O)(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	ZINC000510023853	648312948	/nfs/dbraw/zinc/31/29/48/648312948.db2.gz	PNXXEQVHZDHZPQ-CYBMUJFWSA-N	1	1	386.440	1.052	20	30		GDEDMO
COCC[N@@H+](C)CCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1	ZINC000592757078	652202092	/nfs/dbraw/zinc/20/20/92/652202092.db2.gz	GRNBXGKUJIWMHX-UHFFFAOYSA-N	1	1	395.301	1.451	20	30		GDEDMO
C[C@H](C[NH+]1CCN(C)CC1)NC(=O)Cc1ccc(Br)cc1C#N	ZINC000593456667	652212810	/nfs/dbraw/zinc/21/28/10/652212810.db2.gz	IMZDRUIUXQJCEU-CYBMUJFWSA-N	1	1	379.302	1.615	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCc2ccc(C[N@@H+]3CC[C@H](O)C3)cc2)s1	ZINC000594818301	652372705	/nfs/dbraw/zinc/37/27/05/652372705.db2.gz	XDWLXZHDGVGOJQ-HNNXBMFYSA-N	1	1	377.491	1.665	20	30		GDEDMO
CC#CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000646951809	653617775	/nfs/dbraw/zinc/61/77/75/653617775.db2.gz	OBZPKPMUTSKCCF-AWEZNQCLSA-N	1	1	396.285	1.340	20	30		GDEDMO
C=C(Br)CNC(=O)N[C@H](C)C[NH+]1CCN(c2ccccn2)CC1	ZINC000735579924	654566322	/nfs/dbraw/zinc/56/63/22/654566322.db2.gz	NHWULSWWWVGBHJ-CQSZACIVSA-N	1	1	382.306	1.800	20	30		GDEDMO
CC(=NNc1cc[nH+]cc1)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1	ZINC000779806762	654768375	/nfs/dbraw/zinc/76/83/75/654768375.db2.gz	GGBSYGCGPZFWIE-UHFFFAOYSA-N	1	1	382.467	1.065	20	30		GDEDMO
O=[N+]([O-])c1ccc(C=NNC(=S)NCCC[NH+]2CCOCC2)c(Cl)c1	ZINC000783798879	654870097	/nfs/dbraw/zinc/87/00/97/654870097.db2.gz	GMGWIIJSAHWPJK-UHFFFAOYSA-N	1	1	385.877	1.769	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)COc1ccc(I)cc1	ZINC000818611987	655377347	/nfs/dbraw/zinc/37/73/47/655377347.db2.gz	JWNYNSZGIIHYKM-UHFFFAOYSA-N	1	1	386.233	1.741	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000825516755	655490351	/nfs/dbraw/zinc/49/03/51/655490351.db2.gz	AKFKIEOQSXPDTP-OLZOCXBDSA-N	1	1	394.269	1.679	20	30		GDEDMO
C#CCC[NH+]1CCN(c2cccc(OC(F)(F)F)c2S(N)(=O)=O)CC1	ZINC000865505013	655920910	/nfs/dbraw/zinc/92/09/10/655920910.db2.gz	JGIWYEOYHLDORO-UHFFFAOYSA-N	1	1	377.388	1.378	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)NCC2(n3cc(Br)cn3)CC2)C1	ZINC000924036281	656621003	/nfs/dbraw/zinc/62/10/03/656621003.db2.gz	MLRYFTNWQANARV-CQSZACIVSA-N	1	1	380.290	1.532	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)NCC2(n3cc(Br)cn3)CC2)C1	ZINC000924036281	656621010	/nfs/dbraw/zinc/62/10/10/656621010.db2.gz	MLRYFTNWQANARV-CQSZACIVSA-N	1	1	380.290	1.532	20	30		GDEDMO
C#CCC[N@H+](CCOC)Cc1ccc(S(N)(=O)=O)c(Br)c1	ZINC000877641359	656685018	/nfs/dbraw/zinc/68/50/18/656685018.db2.gz	RYGDPVRBDNNIGH-UHFFFAOYSA-N	1	1	375.288	1.568	20	30		GDEDMO
N#C[C@H](c1cccs1)N1CCN(C(=O)C[N@H+]2C[C@@H]3CSC[C@@H]3C2)CC1	ZINC000886568132	657675822	/nfs/dbraw/zinc/67/58/22/657675822.db2.gz	BJCBNRJXGQOTLT-OWCLPIDISA-N	1	1	376.551	1.752	20	30		GDEDMO
Nc1nc(N)[nH+]c(N2C[C@@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)n1	ZINC000896391600	658774482	/nfs/dbraw/zinc/77/44/82/658774482.db2.gz	MHUIFEHJGPOTOL-QWWZWVQMSA-N	1	1	378.227	1.643	20	30		GDEDMO
C[C@@H](NC(=O)COc1cccc(Br)c1C#N)[C@H]1C[N@@H+](C)CCN1C	ZINC000896533296	658784945	/nfs/dbraw/zinc/78/49/45/658784945.db2.gz	HQCJHZVDYHCLPL-IUODEOHRSA-N	1	1	395.301	1.450	20	30		GDEDMO
CCOC(=O)N1C[C@@H](CO)[C@H]([NH2+]Cc2cc(C#N)ccc2Br)C1	ZINC000898348467	658927670	/nfs/dbraw/zinc/92/76/70/658927670.db2.gz	ODAJUJZSRUBACI-DZGCQCFKSA-N	1	1	382.258	1.860	20	30		GDEDMO
CC[NH+]1CCN(C(=O)CNC(=O)Cc2ccc(Br)cc2C#N)CC1	ZINC000593898857	677678901	/nfs/dbraw/zinc/67/89/01/677678901.db2.gz	PHFYUWPLYHTSMK-UHFFFAOYSA-N	1	1	393.285	1.144	20	30		GDEDMO
C=C(Br)C[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C)O2)C[C@@H]1n1ccnn1	ZINC001070279437	677680300	/nfs/dbraw/zinc/68/03/00/677680300.db2.gz	XTXMLQDKQPCYLZ-YIYPIFLZSA-N	1	1	384.278	1.096	20	30		GDEDMO
COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncnc2[nH]cc(C#N)c21	ZINC001164696964	719838240	/nfs/dbraw/zinc/83/82/40/719838240.db2.gz	BKIAOCONOLYHLJ-AUUYWEPGSA-N	1	1	384.440	1.062	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3cc(Cl)cc(C#N)n3)C2)C1	ZINC001164718960	720240172	/nfs/dbraw/zinc/24/01/72/720240172.db2.gz	IZJRRNUNGGPQMA-GOSISDBHSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3cc(Cl)cc(C#N)n3)C2)C1	ZINC001164718960	720240178	/nfs/dbraw/zinc/24/01/78/720240178.db2.gz	IZJRRNUNGGPQMA-GOSISDBHSA-N	1	1	377.876	1.271	20	30		GDEDMO
N#Cc1nc(Cl)cnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164741200	720816907	/nfs/dbraw/zinc/81/69/07/720816907.db2.gz	MGGGUWKTBSZKQG-YQQAZPJKSA-N	1	1	398.902	1.973	20	30		GDEDMO
N#Cc1nc(Cl)cnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164741199	720817026	/nfs/dbraw/zinc/81/70/26/720817026.db2.gz	MGGGUWKTBSZKQG-HLLBOEOZSA-N	1	1	398.902	1.973	20	30		GDEDMO
N#Cc1ncc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)nc1C#N	ZINC001164972650	722146010	/nfs/dbraw/zinc/14/60/10/722146010.db2.gz	AGFBUOLRHPAWHV-APWZRJJASA-N	1	1	375.436	1.342	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2nc(Cl)ncc2C#N)CC3)CC1	ZINC001164996105	722231044	/nfs/dbraw/zinc/23/10/44/722231044.db2.gz	FKFYQRYHPYWOSP-UHFFFAOYSA-N	1	1	384.875	1.149	20	30		GDEDMO
CC[C@@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CC[N@H+]1Cc1ccccc1-c1nn[nH]n1	ZINC001571298185	946208476	/nfs/dbraw/zinc/20/84/76/946208476.db2.gz	BNWOMRFSLRGEGF-FUHWJXTLSA-N	1	1	390.451	1.849	20	30		GDEDMO
N#Cc1cc(C(=O)NC[C@H]2CCCC[N@H+]2Cc2cccc(-c3nn[nH]n3)c2)c[nH]1	ZINC001571299425	946252341	/nfs/dbraw/zinc/25/23/41/946252341.db2.gz	QXAIAQZFNRNNRK-GOSISDBHSA-N	1	1	390.451	1.851	20	30		GDEDMO
C#CCO[C@H](C)C(=O)NC[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573286849	946821935	/nfs/dbraw/zinc/82/19/35/946821935.db2.gz	JBYDAMBTYPUQPS-ZIAGYGMSSA-N	1	1	388.497	1.295	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573294629	946994857	/nfs/dbraw/zinc/99/48/57/946994857.db2.gz	DYYFHFUNGAOALW-JFILPPLUSA-N	1	1	387.875	1.730	20	30		GDEDMO
C=C(Cl)C[NH+]1CCC2(CC1)CN(C(=O)c1ccc(-c3nn[nH]n3)[nH]1)CCO2	ZINC001573295861	947030297	/nfs/dbraw/zinc/03/02/97/947030297.db2.gz	VKXKOEJESYYXCY-UHFFFAOYSA-N	1	1	391.863	1.254	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@]2(CNC(=O)c3ccc(-c4nn[nH]n4)[nH]3)CCC[C@@H]12	ZINC001573296016	947036136	/nfs/dbraw/zinc/03/61/36/947036136.db2.gz	YBHKVRJNSIXQQS-RHSMWYFYSA-N	1	1	375.864	1.922	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573567904	947060843	/nfs/dbraw/zinc/06/08/43/947060843.db2.gz	UUTQDSXQYVXVOZ-DZGCQCFKSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2[C@H]1CC[N@H+]2Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567973	947063148	/nfs/dbraw/zinc/06/31/48/947063148.db2.gz	VULIYICCKZYTQT-OAUYIBNBSA-N	1	1	383.431	1.731	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@H]1CCC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573309549	947202266	/nfs/dbraw/zinc/20/22/66/947202266.db2.gz	KLALCJPOUYVLFO-IFXJQAMLSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573309549	947202271	/nfs/dbraw/zinc/20/22/71/947202271.db2.gz	KLALCJPOUYVLFO-IFXJQAMLSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@H]1CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573310208	947218995	/nfs/dbraw/zinc/21/89/95/947218995.db2.gz	UXCCUISLRJIBPK-KUHUBIRLSA-N	1	1	388.447	1.271	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)s1	ZINC001573584441	947221395	/nfs/dbraw/zinc/22/13/95/947221395.db2.gz	WAUOMHCIRCRIFU-FQUUOJAGSA-N	1	1	385.497	1.947	20	30		GDEDMO
C=CCCCCC[N@H+]1CCCO[C@@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573334537	947456102	/nfs/dbraw/zinc/45/61/02/947456102.db2.gz	FKGDSWAJYYDGFL-INIZCTEOSA-N	1	1	387.488	1.762	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@H]1C[N@H+](C)Cc1ccccc1-c1nn[nH]n1	ZINC001573350610	947598971	/nfs/dbraw/zinc/59/89/71/947598971.db2.gz	HJAFLNCUTZBSSL-UHOSZYNNSA-N	1	1	396.495	1.881	20	30		GDEDMO
CC(C)C1CCC([NH+]2CCN(c3cnc(C#N)c(-c4nn[nH]n4)n3)CC2)CC1	ZINC001574089228	948950599	/nfs/dbraw/zinc/95/05/99/948950599.db2.gz	HDXIZPOTVCUZEW-UHFFFAOYSA-N	1	1	381.488	1.865	20	30		GDEDMO
C[NH+]=C(NC[C@H]1CN(C)CCN1C)N(C)Cc1ccc(Br)cc1	ZINC000262749608	531129162	/nfs/dbraw/zinc/12/91/62/531129162.db2.gz	BLFZIXVNINKFTF-INIZCTEOSA-N	1	1	382.350	1.702	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@@H+]1CCC[C@@H](CS(N)(=O)=O)C1	ZINC000265236451	531235715	/nfs/dbraw/zinc/23/57/15/531235715.db2.gz	QGJPLWMFWWCEEH-HUUCEWRRSA-N	1	1	385.555	1.652	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@H+]1CCC[C@@H](CS(N)(=O)=O)C1	ZINC000265236451	531235719	/nfs/dbraw/zinc/23/57/19/531235719.db2.gz	QGJPLWMFWWCEEH-HUUCEWRRSA-N	1	1	385.555	1.652	20	30		GDEDMO
C=CCOc1ccc(Br)cc1NC(=O)C(=O)NCC[NH+]1CCC1	ZINC000411346915	531318222	/nfs/dbraw/zinc/31/82/22/531318222.db2.gz	NRMAPUGZYPZCNR-UHFFFAOYSA-N	1	1	382.258	1.774	20	30		GDEDMO
CS(=O)(=O)C[C@H]1CC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1	ZINC000292053750	531331185	/nfs/dbraw/zinc/33/11/85/531331185.db2.gz	AEMHZQYIFPLYJC-LBPRGKRZSA-N	1	1	381.523	1.804	20	30		GDEDMO
CS(=O)(=O)C[C@H]1CC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1	ZINC000292053750	531331189	/nfs/dbraw/zinc/33/11/89/531331189.db2.gz	AEMHZQYIFPLYJC-LBPRGKRZSA-N	1	1	381.523	1.804	20	30		GDEDMO
C[NH+](C)[C@]1(CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CCSC1	ZINC000267151178	531403887	/nfs/dbraw/zinc/40/38/87/531403887.db2.gz	WWAWITWZHKSBKE-KRWDZBQOSA-N	1	1	381.523	1.027	20	30		GDEDMO
CCC[NH+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1	ZINC000293024123	531395572	/nfs/dbraw/zinc/39/55/72/531395572.db2.gz	IGHGTDVSCLXCJV-UHFFFAOYSA-N	1	1	379.258	1.813	20	30		GDEDMO
C[N@H+]1CC[C@@]2(CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)C2)C1	ZINC000293325566	531415930	/nfs/dbraw/zinc/41/59/30/531415930.db2.gz	VNLKHIGAIMIOCW-QGZVFWFLSA-N	1	1	391.269	1.813	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Cl)c(C[S@@](C)=O)c1	ZINC000293520642	531426556	/nfs/dbraw/zinc/42/65/56/531426556.db2.gz	YVYNJYWNCRGPNV-RUZDIDTESA-N	1	1	383.901	1.228	20	30		GDEDMO
COCC[N@@H+](C)CCCNC(=O)COc1cccc(Br)c1C#N	ZINC000449561587	531471391	/nfs/dbraw/zinc/47/13/91/531471391.db2.gz	DDZOFPQUWWQDRU-UHFFFAOYSA-N	1	1	384.274	1.784	20	30		GDEDMO
C=CCOc1c(Br)cc(C[N@@H+]2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)cc1OC	ZINC000449524889	531471581	/nfs/dbraw/zinc/47/15/81/531471581.db2.gz	SRAFGBNXYSQZNG-TXEJJXNPSA-N	1	1	395.253	1.727	20	30		GDEDMO
C=CCOc1c(Br)cc(C[N@H+]2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)cc1OC	ZINC000449524889	531471593	/nfs/dbraw/zinc/47/15/93/531471593.db2.gz	SRAFGBNXYSQZNG-TXEJJXNPSA-N	1	1	395.253	1.727	20	30		GDEDMO
C[C@H]1C[N@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000294741206	531493671	/nfs/dbraw/zinc/49/36/71/531493671.db2.gz	LIVRQUXDSJUFHF-FZMZJTMJSA-N	1	1	391.269	1.954	20	30		GDEDMO
CN(C)C(=O)C[N@@H+]1CCCN(Cc2cc(C#N)ccc2Br)CC1	ZINC000365197099	531626122	/nfs/dbraw/zinc/62/61/22/531626122.db2.gz	BRJBKDGMVSPXBA-UHFFFAOYSA-N	1	1	379.302	1.917	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCCN(Cc2cc(C#N)ccc2Br)CC1	ZINC000365197099	531626127	/nfs/dbraw/zinc/62/61/27/531626127.db2.gz	BRJBKDGMVSPXBA-UHFFFAOYSA-N	1	1	379.302	1.917	20	30		GDEDMO
C#CC[N@@H+](CCCS(N)(=O)=O)[C@@H]1CCOc2ccc(Br)cc21	ZINC000365209485	531628639	/nfs/dbraw/zinc/62/86/39/531628639.db2.gz	VRWUAGRXFWULEL-CQSZACIVSA-N	1	1	387.299	1.887	20	30		GDEDMO
C#CC[N@H+](CCCS(N)(=O)=O)[C@@H]1CCOc2ccc(Br)cc21	ZINC000365209485	531628644	/nfs/dbraw/zinc/62/86/44/531628644.db2.gz	VRWUAGRXFWULEL-CQSZACIVSA-N	1	1	387.299	1.887	20	30		GDEDMO
CC1(C)CN(C(=O)COc2ccc(C#N)c(Br)c2)CC[N@@H+]1CCO	ZINC000590739100	531696290	/nfs/dbraw/zinc/69/62/90/531696290.db2.gz	GEZKATBNOKUODW-UHFFFAOYSA-N	1	1	396.285	1.615	20	30		GDEDMO
CC1(C)CN(C(=O)COc2ccc(C#N)c(Br)c2)CC[N@H+]1CCO	ZINC000590739100	531696296	/nfs/dbraw/zinc/69/62/96/531696296.db2.gz	GEZKATBNOKUODW-UHFFFAOYSA-N	1	1	396.285	1.615	20	30		GDEDMO
C[N@@H+]1C[C@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)C[C@H]2C1	ZINC000591415746	531722610	/nfs/dbraw/zinc/72/26/10/531722610.db2.gz	IHNVMFFOGIPBJF-TXEJJXNPSA-N	1	1	377.242	1.279	20	30		GDEDMO
Cc1cc(NCC2([S@](C)=O)CC2)c(C#N)c(NCC2([S@@](C)=O)CC2)[nH+]1	ZINC000596223759	531913404	/nfs/dbraw/zinc/91/34/04/531913404.db2.gz	VPEACPBRXMPHSU-RPBOFIJWSA-N	1	1	380.539	1.908	20	30		GDEDMO
C[C@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419671566	531951500	/nfs/dbraw/zinc/95/15/00/531951500.db2.gz	GIBNAMZISKBQHT-IINYFYTJSA-N	1	1	391.269	1.858	20	30		GDEDMO
C[N@H+]1C[C@@H]2CCCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1	ZINC000425816727	532155732	/nfs/dbraw/zinc/15/57/32/532155732.db2.gz	GMQMVTXCHIGXLZ-GXTWGEPZSA-N	1	1	391.269	1.812	20	30		GDEDMO
Cc1c(NC(=O)C(=O)NC[C@@H]2CCC[N@@H+]2C)ccc(Br)c1C#N	ZINC000425747188	532148904	/nfs/dbraw/zinc/14/89/04/532148904.db2.gz	SHUDEQYIJMZHGS-NSHDSACASA-N	1	1	379.258	1.778	20	30		GDEDMO
C[N@H+]1CC[C@H]2OCCN(C(=O)COc3ccc(C#N)c(Br)c3)[C@@H]2C1	ZINC000333112328	532220201	/nfs/dbraw/zinc/22/02/01/532220201.db2.gz	SKTCCRMNOQPBTG-HZPDHXFCSA-N	1	1	394.269	1.631	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)N2CCC[N@H+]3CCC[C@@H]3C2)cc1Br	ZINC000376674524	532224323	/nfs/dbraw/zinc/22/43/23/532224323.db2.gz	TVRGKLLZZUYYMM-CQSZACIVSA-N	1	1	391.269	1.956	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)NCCC[NH+]2CCOCC2)cc1Br	ZINC000287567242	532224485	/nfs/dbraw/zinc/22/44/85/532224485.db2.gz	LJVBSBOJCPJYRR-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
C#CCSCCNC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735388078	598889921	/nfs/dbraw/zinc/88/99/21/598889921.db2.gz	QSBKSDMXWULMBR-UHFFFAOYSA-N	1	1	399.524	1.450	20	30		GDEDMO
Fc1cc(C=[NH+]NCc2ccc(-c3nn[nH]n3)cc2)ccc1N1CCOCC1	ZINC000822748041	607252793	/nfs/dbraw/zinc/25/27/93/607252793.db2.gz	DVGOSNZXBSEYLT-UHFFFAOYSA-N	1	1	381.415	1.966	20	30		GDEDMO
CCN(C[C@H](C)C#N)C(=O)C[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000736513536	598248911	/nfs/dbraw/zinc/24/89/11/598248911.db2.gz	PTACPIRFSCOWEM-OAHLLOKOSA-N	1	1	397.483	1.718	20	30		GDEDMO
C=CCCOCCNC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000823899542	607940222	/nfs/dbraw/zinc/94/02/22/607940222.db2.gz	XZAZBEICKOUMRS-UHFFFAOYSA-N	1	1	399.499	1.677	20	30		GDEDMO
N#Cc1ccc(OCC(=O)N[C@@H]2CCC[N@H+](CCCO)C2)cc1Br	ZINC000452386670	647322376	/nfs/dbraw/zinc/32/23/76/647322376.db2.gz	NMBHBOQMJQLXAF-CQSZACIVSA-N	1	1	396.285	1.663	20	30		GDEDMO
C=C[C@@H](C)NC(=O)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000453674484	647326794	/nfs/dbraw/zinc/32/67/94/647326794.db2.gz	MXMVANWPNWEERH-LLVKDONJSA-N	1	1	396.289	1.225	20	30		GDEDMO
C[N@H+](CCn1cc(Br)cn1)CC(=O)NCc1cccc(C#N)c1	ZINC000518250332	648591513	/nfs/dbraw/zinc/59/15/13/648591513.db2.gz	AKINACNQANOYJF-UHFFFAOYSA-N	1	1	376.258	1.765	20	30		GDEDMO
C[N@@H+](CCn1cc(Br)cn1)CC(=O)NCc1cccc(C#N)c1	ZINC000518250332	648591530	/nfs/dbraw/zinc/59/15/30/648591530.db2.gz	AKINACNQANOYJF-UHFFFAOYSA-N	1	1	376.258	1.765	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)[C@H](C)CN1C(=O)Cc1ccc(Br)cc1C#N	ZINC000593743769	652246421	/nfs/dbraw/zinc/24/64/21/652246421.db2.gz	DTKAKPRJGLYIHK-CHWSQXEVSA-N	1	1	380.286	1.777	20	30		GDEDMO
COC(=O)[C@H]1CN(C(=O)Cc2ccc(Br)cc2C#N)CC[N@@H+](C)C1	ZINC000593744395	652246877	/nfs/dbraw/zinc/24/68/77/652246877.db2.gz	SAFRLIUGDZERMP-CQSZACIVSA-N	1	1	394.269	1.426	20	30		GDEDMO
Cc1cc(N[C@H](C)CC[S@](C)=O)c(C#N)c(N[C@H](C)CC[S@](C)=O)[nH+]1	ZINC000596141983	652437722	/nfs/dbraw/zinc/43/77/22/652437722.db2.gz	NUVZDYHWHFCQSY-NHHDPQQSSA-N	1	1	384.571	2.400	20	30		GDEDMO
C[NH+]1CCN(CC2CN(C(=O)Cc3ccc(Br)cc3C#N)C2)CC1	ZINC000597693481	652456884	/nfs/dbraw/zinc/45/68/84/652456884.db2.gz	DTXOHLMCEHCZOE-UHFFFAOYSA-N	1	1	391.313	1.569	20	30		GDEDMO
C#C[C@H]([NH2+]CC(=O)NCC(=O)Nc1ccccc1Br)[C@H]1CCCO1	ZINC000775786640	654675104	/nfs/dbraw/zinc/67/51/04/654675104.db2.gz	ZAPZLZZRMROJGT-DZGCQCFKSA-N	1	1	394.269	1.274	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1	ZINC000729812201	654917607	/nfs/dbraw/zinc/91/76/07/654917607.db2.gz	OMDAOYQTIOYIAB-HUUCEWRRSA-N	1	1	382.507	1.542	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1	ZINC000756545451	655022146	/nfs/dbraw/zinc/02/21/46/655022146.db2.gz	XUSADPHLLWSMTP-OAHLLOKOSA-N	1	1	384.885	1.649	20	30		GDEDMO
C[C@@H]1CCC[N@H+]1CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000806920121	655075103	/nfs/dbraw/zinc/07/51/03/655075103.db2.gz	YSBIHZFYGPKRBR-LLVKDONJSA-N	1	1	379.258	1.860	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@H](CO)Cc1cccc(Br)c1	ZINC000838623422	655221142	/nfs/dbraw/zinc/22/11/42/655221142.db2.gz	ADAVYZHBWMGTHG-MRXNPFEDSA-N	1	1	396.329	1.854	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H](O)COc1ccccc1Br	ZINC000766158936	655260295	/nfs/dbraw/zinc/26/02/95/655260295.db2.gz	FTNJGIOKLUIYNX-HIFRSBDPSA-N	1	1	381.270	1.403	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](O)COc1ccccc1Br	ZINC000766158936	655260301	/nfs/dbraw/zinc/26/03/01/655260301.db2.gz	FTNJGIOKLUIYNX-HIFRSBDPSA-N	1	1	381.270	1.403	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1	ZINC000815082366	655285910	/nfs/dbraw/zinc/28/59/10/655285910.db2.gz	NBDDNAMKGXGEKB-UHFFFAOYSA-N	1	1	390.259	1.591	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CCN(c2cccc(Br)c2)C1=O	ZINC000818593254	655376906	/nfs/dbraw/zinc/37/69/06/655376906.db2.gz	RUSKNOMHWVECHP-INIZCTEOSA-N	1	1	392.297	1.873	20	30		GDEDMO
C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OC)C1	ZINC000823492801	655463982	/nfs/dbraw/zinc/46/39/82/655463982.db2.gz	YUPVJNOLEDLDCG-VBNZEHGJSA-N	1	1	393.281	1.775	20	30		GDEDMO
COC(=O)[C@@H]1C[N@H+](CC(=O)NCCC#N)C[C@H]1c1ccc(Br)cc1	ZINC000823492064	655464088	/nfs/dbraw/zinc/46/40/88/655464088.db2.gz	GICFRKWKADDRPW-LSDHHAIUSA-N	1	1	394.269	1.667	20	30		GDEDMO
COC(=O)[C@@H]1C[N@@H+](CC(=O)NCCC#N)C[C@H]1c1ccc(Br)cc1	ZINC000823492064	655464089	/nfs/dbraw/zinc/46/40/89/655464089.db2.gz	GICFRKWKADDRPW-LSDHHAIUSA-N	1	1	394.269	1.667	20	30		GDEDMO
C[C@@H](C#N)OCC[NH+]1CCC(n2nncc2I)CC1	ZINC000852532854	655617442	/nfs/dbraw/zinc/61/74/42/655617442.db2.gz	RDRGLNKPHLXAMJ-JTQLQIEISA-N	1	1	375.214	1.448	20	30		GDEDMO
C=CCN1C(=S)N=NC1Cc1csc(NC(=O)Cn2c[nH+]cc2C)n1	ZINC000859106438	655763592	/nfs/dbraw/zinc/76/35/92/655763592.db2.gz	XAHBVMWYOXADCS-UHFFFAOYSA-N	1	1	375.483	1.944	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](CCOC)CC1	ZINC000865787927	655926557	/nfs/dbraw/zinc/92/65/57/655926557.db2.gz	VVBCIEIALXFADC-AWEZNQCLSA-N	1	1	375.897	1.813	20	30		GDEDMO
C[N@H+]1CCC[C@H]2[C@@H]1CCN2C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000874368046	656465991	/nfs/dbraw/zinc/46/59/91/656465991.db2.gz	MTTRLACMEMFDAC-KBPBESRZSA-N	1	1	391.269	1.954	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)s1	ZINC000923317392	656544414	/nfs/dbraw/zinc/54/44/14/656544414.db2.gz	RAWUSTHETJHHSM-UONOGXRCSA-N	1	1	383.539	1.450	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)COc2ccc(C=O)cc2Br)C1	ZINC000923571552	656571368	/nfs/dbraw/zinc/57/13/68/656571368.db2.gz	DVWCJFWULOTURX-AWEZNQCLSA-N	1	1	379.254	1.854	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)COc2ccc(C=O)cc2Br)C1	ZINC000923571552	656571377	/nfs/dbraw/zinc/57/13/77/656571377.db2.gz	DVWCJFWULOTURX-AWEZNQCLSA-N	1	1	379.254	1.854	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)[C@H](NC(C)=O)c2cccc(Br)c2)C1	ZINC000923599621	656574805	/nfs/dbraw/zinc/57/48/05/656574805.db2.gz	XYMRLQOMAPUGJG-DLBZAZTESA-N	1	1	392.297	1.840	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)[C@H](NC(C)=O)c2cccc(Br)c2)C1	ZINC000923599621	656574810	/nfs/dbraw/zinc/57/48/10/656574810.db2.gz	XYMRLQOMAPUGJG-DLBZAZTESA-N	1	1	392.297	1.840	20	30		GDEDMO
N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](C[C@H](O)C2(O)CCC2)CC1	ZINC000930151270	657003662	/nfs/dbraw/zinc/00/36/62/657003662.db2.gz	VUIFMSYCDZIVNF-IRXDYDNUSA-N	1	1	394.313	1.907	20	30		GDEDMO
N#Cc1ncc(Br)cc1N[C@H]1CCC[N@@H+](CCN2CCOCC2)C1	ZINC000882987388	657261551	/nfs/dbraw/zinc/26/15/51/657261551.db2.gz	CMXHICOEWNPGFY-HNNXBMFYSA-N	1	1	394.317	1.924	20	30		GDEDMO
N#Cc1nc(NC(=O)N2CC[C@H](C[NH+]3CCOCC3)C2)ccc1Br	ZINC000883092702	657269527	/nfs/dbraw/zinc/26/95/27/657269527.db2.gz	WQSOEAWPPVOUFZ-GFCCVEGCSA-N	1	1	394.273	1.902	20	30		GDEDMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@H](C)C1	ZINC000883103455	657271226	/nfs/dbraw/zinc/27/12/26/657271226.db2.gz	VEAATGYXMVGXMJ-GHMZBOCLSA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@@H](O)C[N@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@H](C)C1	ZINC000883103455	657271229	/nfs/dbraw/zinc/27/12/29/657271229.db2.gz	VEAATGYXMVGXMJ-GHMZBOCLSA-N	1	1	382.262	1.635	20	30		GDEDMO
COCCN1CC[N@H+](C)C2(CCN(c3ccc4[nH]c(C#N)cc4n3)CC2)C1=O	ZINC001164639927	719279600	/nfs/dbraw/zinc/27/96/00/719279600.db2.gz	LXQAMQUTJMDFPT-UHFFFAOYSA-N	1	1	382.468	1.194	20	30		GDEDMO
COCCN1CC[N@@H+](C)C2(CCN(c3ccc4[nH]c(C#N)cc4n3)CC2)C1=O	ZINC001164639927	719279601	/nfs/dbraw/zinc/27/96/01/719279601.db2.gz	LXQAMQUTJMDFPT-UHFFFAOYSA-N	1	1	382.468	1.194	20	30		GDEDMO
COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncnc2[nH]cc(C#N)c21	ZINC001164696977	719838260	/nfs/dbraw/zinc/83/82/60/719838260.db2.gz	BKIAOCONOLYHLJ-KUHUBIRLSA-N	1	1	384.440	1.062	20	30		GDEDMO
N#Cc1c2c(cnc1N1CCN3C[C@@H](Oc4cncnc4)C[C@H]3C1)C[NH2+]CCC2	ZINC001164738615	720610197	/nfs/dbraw/zinc/61/01/97/720610197.db2.gz	CBVHQUZMAPDWGU-IRXDYDNUSA-N	1	1	391.479	1.121	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C1)CCCC2	ZINC001164740384	720760570	/nfs/dbraw/zinc/76/05/70/720760570.db2.gz	KLHKOQFNXYQSMN-ROUUACIJSA-N	1	1	376.464	1.964	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C1)CCOC2	ZINC001164744166	720791224	/nfs/dbraw/zinc/79/12/24/720791224.db2.gz	HMSLVMJNVLEUAF-SJORKVTESA-N	1	1	378.436	1.158	20	30		GDEDMO
COCC[N@H+]1CCO[C@H]2CN(c3nc(SC)nc(Cl)c3C#N)CC[C@@H]2C1	ZINC001164851648	720831442	/nfs/dbraw/zinc/83/14/42/720831442.db2.gz	XYTSDRKQMQDTIU-OCCSQVGLSA-N	1	1	397.932	1.897	20	30		GDEDMO
N#Cc1c[nH]c2ncnc(N3CC[N@H+]4C[C@@H](OCc5cccnc5)C[C@@H]4C3)c12	ZINC001164866877	721043629	/nfs/dbraw/zinc/04/36/29/721043629.db2.gz	GMDDYSATFRAEBF-SJORKVTESA-N	1	1	375.436	1.704	20	30		GDEDMO
N#Cc1c[nH]c2nc(N3CC[N@H+]4C[C@@H](OCc5cccnc5)C[C@H]4C3)ncc12	ZINC001164865768	721122382	/nfs/dbraw/zinc/12/23/82/721122382.db2.gz	PHDKYLLFFITNIN-IRXDYDNUSA-N	1	1	375.436	1.704	20	30		GDEDMO
COC(=O)c1cc(C#N)cnc1N1C[C@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@@H]2C1	ZINC001164764650	721232821	/nfs/dbraw/zinc/23/28/21/721232821.db2.gz	PJBJVGBTVZYDAM-IAGOWNOFSA-N	1	1	380.452	1.432	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3[nH]ccc4ncc(C#N)c3-4)CC2)C1	ZINC001164874424	721282466	/nfs/dbraw/zinc/28/24/66/721282466.db2.gz	RODKTFOUDHTJEM-UHFFFAOYSA-N	1	1	396.495	1.442	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCC[C@H](C)Nc1snc(C)c1-c1nn[nH]n1	ZINC001573285020	946766127	/nfs/dbraw/zinc/76/61/27/946766127.db2.gz	BVDOVOUPJLJXJZ-AAEUAGOBSA-N	1	1	388.501	1.036	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCC[C@H](C)Nc1snc(C)c1-c1nn[nH]n1	ZINC001573285020	946766140	/nfs/dbraw/zinc/76/61/40/946766140.db2.gz	BVDOVOUPJLJXJZ-AAEUAGOBSA-N	1	1	388.501	1.036	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)nc1	ZINC001573287135	946829970	/nfs/dbraw/zinc/82/99/70/946829970.db2.gz	FZLBVMFCFHAGBY-HNNXBMFYSA-N	1	1	391.410	1.386	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)nc1	ZINC001573287135	946829984	/nfs/dbraw/zinc/82/99/84/946829984.db2.gz	FZLBVMFCFHAGBY-HNNXBMFYSA-N	1	1	391.410	1.386	20	30		GDEDMO
C[C@@H](C#N)C(=O)N(C)CCOCC[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573561420	946962990	/nfs/dbraw/zinc/96/29/90/946962990.db2.gz	KPICLXLWNORBCN-ZDUSSCGKSA-N	1	1	389.435	1.072	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573294561	946991711	/nfs/dbraw/zinc/99/17/11/946991711.db2.gz	HUNKWQGNAAHVJJ-QTMHVTGLSA-N	1	1	394.479	1.394	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)s1	ZINC001573294809	947000194	/nfs/dbraw/zinc/00/01/94/947000194.db2.gz	LBVKHRKCFZENNY-INWMFGNUSA-N	1	1	390.513	1.846	20	30		GDEDMO
C=C(Cl)C[NH+]1CCC2(CC1)CN(C(=O)c1c[nH]c(-c3nn[nH]n3)c1)CCO2	ZINC001573295096	947008366	/nfs/dbraw/zinc/00/83/66/947008366.db2.gz	MFGVVXYWWIHUCB-UHFFFAOYSA-N	1	1	391.863	1.254	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573295973	947034353	/nfs/dbraw/zinc/03/43/53/947034353.db2.gz	XFYXWLLPCURIBG-SQNIBIBYSA-N	1	1	382.468	1.538	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573567147	947038634	/nfs/dbraw/zinc/03/86/34/947038634.db2.gz	IZAZJFCFLZARAQ-ZIAGYGMSSA-N	1	1	385.447	1.836	20	30		GDEDMO
C=C(C)[C@H](CC(=O)N[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1)OCC	ZINC001573298670	947078895	/nfs/dbraw/zinc/07/88/95/947078895.db2.gz	FNBNHLGVDPTGAW-ROUUACIJSA-N	1	1	384.484	1.929	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1(C)C	ZINC001573572756	947114408	/nfs/dbraw/zinc/11/44/08/947114408.db2.gz	KBGPKBDWGPHIFM-BLLLJJGKSA-N	1	1	385.447	1.882	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CCC[C@@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573309339	947195715	/nfs/dbraw/zinc/19/57/15/947195715.db2.gz	HDWAXDKOGVRCDQ-XLIONFOSSA-N	1	1	384.484	1.617	20	30		GDEDMO
C=C[C@](C)(CCOC)C(=O)N[C@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)[C@@H]1CC	ZINC001573310791	947227876	/nfs/dbraw/zinc/22/78/76/947227876.db2.gz	ZQJLDRYPTFXULH-RZQQEMMASA-N	1	1	399.499	1.964	20	30		GDEDMO
C=CCCC(=O)NC1(CO)CC[NH+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1	ZINC001573327459	947391566	/nfs/dbraw/zinc/39/15/66/947391566.db2.gz	FWERDAPKGYLAGC-UHFFFAOYSA-N	1	1	388.447	1.415	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21	ZINC001573335631	947485627	/nfs/dbraw/zinc/48/56/27/947485627.db2.gz	BZFRAYFABSNIBG-VQFNDLOPSA-N	1	1	386.431	1.145	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573337667	947521741	/nfs/dbraw/zinc/52/17/41/947521741.db2.gz	ZYHQFUUXPUXOST-WBVHZDCISA-N	1	1	384.484	1.929	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573350561	947599382	/nfs/dbraw/zinc/59/93/82/947599382.db2.gz	GLMYLMHDSIISHT-UHOSZYNNSA-N	1	1	396.495	1.738	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@@H+](C)Cc1ccc(F)c(C#N)c1	ZINC001574991378	950400031	/nfs/dbraw/zinc/40/00/31/950400031.db2.gz	KVMWPHYUPRWWPQ-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(C#N)c[nH]1)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001574996036	950522422	/nfs/dbraw/zinc/52/24/22/950522422.db2.gz	KBKPUVDAIXJYFL-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001575017730	951010261	/nfs/dbraw/zinc/01/02/61/951010261.db2.gz	JHZVENONQCUWSP-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001575017730	951010271	/nfs/dbraw/zinc/01/02/71/951010271.db2.gz	JHZVENONQCUWSP-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[NH+]1CCN(CC[N@@H+](CC(=O)[O-])Cc2ccc(C#N)cc2C(F)(F)F)CC1	ZINC001598617388	993914869	/nfs/dbraw/zinc/91/48/69/993914869.db2.gz	SFGNKQQPPBMJSQ-UHFFFAOYSA-N	1	1	384.402	1.711	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c(Br)c1	ZINC000181104353	530778062	/nfs/dbraw/zinc/77/80/62/530778062.db2.gz	IRMZYSHEBBFVAQ-GFCCVEGCSA-N	1	1	387.303	1.326	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c(Br)c1	ZINC000181104353	530778064	/nfs/dbraw/zinc/77/80/64/530778064.db2.gz	IRMZYSHEBBFVAQ-GFCCVEGCSA-N	1	1	387.303	1.326	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@H]1C[N@H+](C)CCO1	ZINC000588620874	531653406	/nfs/dbraw/zinc/65/34/06/531653406.db2.gz	OFJAURCJGUAZPC-QMTHXVAHSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@H]1C[N@@H+](C)CCO1	ZINC000588620874	531653412	/nfs/dbraw/zinc/65/34/12/531653412.db2.gz	OFJAURCJGUAZPC-QMTHXVAHSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@@H]2C1	ZINC000590282690	531688342	/nfs/dbraw/zinc/68/83/42/531688342.db2.gz	WNVWDXISQXUKOQ-BXUZGUMPSA-N	1	1	377.242	1.422	20	30		GDEDMO
O=C(NC[C@@H]1CCCS1(=O)=O)NCC1([NH+]2CCSCC2)CCCC1	ZINC000330166383	532116269	/nfs/dbraw/zinc/11/62/69/532116269.db2.gz	XWZCFMALDQNEMO-AWEZNQCLSA-N	1	1	375.560	1.429	20	30		GDEDMO
COCCC[N@@H+](C)CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000287491000	532218330	/nfs/dbraw/zinc/21/83/30/532218330.db2.gz	FZVHBBAROITENR-UHFFFAOYSA-N	1	1	397.273	1.344	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)cc1Br	ZINC000287552987	532222365	/nfs/dbraw/zinc/22/23/65/532222365.db2.gz	URYRYPSSCZPGBJ-NSHDSACASA-N	1	1	391.269	1.860	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000735421023	598269599	/nfs/dbraw/zinc/26/95/99/598269599.db2.gz	WVQPPAUQFBTWSW-QZTJIDSGSA-N	1	1	397.483	1.428	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000735421018	598269726	/nfs/dbraw/zinc/26/97/26/598269726.db2.gz	WVQPPAUQFBTWSW-MSOLQXFVSA-N	1	1	397.483	1.428	20	30		GDEDMO
N#Cc1ccc([C@H](O)C[NH+]2CCN(c3ccc(-c4nn[nH]n4)cc3F)CC2)cc1	ZINC000822825963	606859943	/nfs/dbraw/zinc/85/99/43/606859943.db2.gz	RFCUZHITVYILDO-LJQANCHMSA-N	1	1	393.426	1.733	20	30		GDEDMO
C#CCOc1ccccc1C[NH+]1CCN(c2cc(-c3nn[nH]n3)ccn2)CC1	ZINC000823861414	608512753	/nfs/dbraw/zinc/51/27/53/608512753.db2.gz	HQEZFQHSIVGQRB-UHFFFAOYSA-N	1	1	375.436	1.596	20	30		GDEDMO
C[NH+]=C(NC[C@H]1CN2CCN1CC2)N(C)Cc1ccccc1Br	ZINC000262744276	645137244	/nfs/dbraw/zinc/13/72/44/645137244.db2.gz	DFLLZYSJGUQZNI-HNNXBMFYSA-N	1	1	380.334	1.456	20	30		GDEDMO
CN(C[C@H]1CCC[N@H+]1C)C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000421314983	646005099	/nfs/dbraw/zinc/00/50/99/646005099.db2.gz	ZIBMVPPKCZESCZ-GFCCVEGCSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)N[C@H]1CCC[N@H+](CCCO)C1	ZINC000452388019	647322338	/nfs/dbraw/zinc/32/23/38/647322338.db2.gz	VTGVFDCPUCWTFM-ZDUSSCGKSA-N	1	1	396.285	1.663	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2cccc(Br)c2C#N)C[C@H](C)[N@H+]1CCO	ZINC000456224763	647398236	/nfs/dbraw/zinc/39/82/36/647398236.db2.gz	MAJJRUFRUGVHBX-BETUJISGSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2cccc(Br)c2C#N)C[C@H](C)[N@@H+]1CCO	ZINC000456224763	647398241	/nfs/dbraw/zinc/39/82/41/647398241.db2.gz	MAJJRUFRUGVHBX-BETUJISGSA-N	1	1	396.285	1.613	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(NC(=O)OC)c(Cl)c2)CC1	ZINC000921437306	660300422	/nfs/dbraw/zinc/30/04/22/660300422.db2.gz	SXNWXBCUDKAWKY-UHFFFAOYSA-N	1	1	385.873	1.894	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(OC)c(Br)c2)CC1	ZINC000921439832	660300715	/nfs/dbraw/zinc/30/07/15/660300715.db2.gz	LBCPZUCJMNXWBD-UHFFFAOYSA-N	1	1	387.299	1.834	20	30		GDEDMO
COCC[N@@H+](C)C[C@H](O)COc1ccc(C#N)cc1I	ZINC000573505734	651481847	/nfs/dbraw/zinc/48/18/47/651481847.db2.gz	LVEZXFUISPYRHB-LBPRGKRZSA-N	1	1	390.221	1.481	20	30		GDEDMO
CCCS(=O)(=O)c1ccccc1S(=O)(=O)CC[NH2+]CC1(CC#N)CC1	ZINC000576865758	651691497	/nfs/dbraw/zinc/69/14/97/651691497.db2.gz	MUNXCUYTUUOMTG-UHFFFAOYSA-N	1	1	384.523	1.927	20	30		GDEDMO
N#Cc1cc(Br)cnc1N1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1	ZINC000590695086	652141788	/nfs/dbraw/zinc/14/17/88/652141788.db2.gz	FMZYTQIJYNXWOM-AWEZNQCLSA-N	1	1	378.274	1.634	20	30		GDEDMO
N#Cc1cc(Br)cnc1N1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1	ZINC000590695087	652141852	/nfs/dbraw/zinc/14/18/52/652141852.db2.gz	FMZYTQIJYNXWOM-CQSZACIVSA-N	1	1	378.274	1.634	20	30		GDEDMO
C#CCN1CCN(C(=O)C[NH2+][C@H](CCO)c2ccccc2Br)CC1	ZINC000782103746	654824292	/nfs/dbraw/zinc/82/42/92/654824292.db2.gz	ULORMCHMFRLGOB-QGZVFWFLSA-N	1	1	394.313	1.240	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H]1CCC[N@H+]1Cc1ccccc1	ZINC000806425780	655064865	/nfs/dbraw/zinc/06/48/65/655064865.db2.gz	OGANQLCWXULIIS-HNNXBMFYSA-N	1	1	380.286	1.792	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(F)c(Br)cc1OC	ZINC000815083242	655286127	/nfs/dbraw/zinc/28/61/27/655286127.db2.gz	SUUCXZSNPCSVPJ-UHFFFAOYSA-N	1	1	393.278	1.830	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2ccc(Br)cc2-n2cnnn2)CC1	ZINC000857710831	655739610	/nfs/dbraw/zinc/73/96/10/655739610.db2.gz	KUDXLSVFNULUSY-UHFFFAOYSA-N	1	1	389.257	1.206	20	30		GDEDMO
CCS(=O)(CC)=NS(=O)(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1	ZINC000866503384	655947707	/nfs/dbraw/zinc/94/77/07/655947707.db2.gz	SEWXNFOWBWRBDZ-UHFFFAOYSA-N	1	1	386.543	1.674	20	30		GDEDMO
CC(C)(O)C[N@H+]1CC[C@H](NC(=O)COc2cccc(Br)c2C#N)C1	ZINC000869776646	656207035	/nfs/dbraw/zinc/20/70/35/656207035.db2.gz	PVVVJUCLVABCER-LBPRGKRZSA-N	1	1	396.285	1.661	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CNC(=O)c2ccc(Br)s2)C1	ZINC000923566091	656571336	/nfs/dbraw/zinc/57/13/36/656571336.db2.gz	NHVLNDRRVVKNFY-NSHDSACASA-N	1	1	384.299	1.454	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CNC(=O)c2ccc(Br)s2)C1	ZINC000923566091	656571340	/nfs/dbraw/zinc/57/13/40/656571340.db2.gz	NHVLNDRRVVKNFY-NSHDSACASA-N	1	1	384.299	1.454	20	30		GDEDMO
CCOc1cc(C#N)cc(Br)c1OCC(=O)NC[C@@H]1CC[N@H+]1C	ZINC000928568520	656916870	/nfs/dbraw/zinc/91/68/70/656916870.db2.gz	HODMMLLHBYPSHQ-LBPRGKRZSA-N	1	1	382.258	1.919	20	30		GDEDMO
CN1CC[NH+](C(C)(C)CNC(=O)Nc2ccc(Br)c(C#N)n2)CC1	ZINC000883077657	657267963	/nfs/dbraw/zinc/26/79/63/657267963.db2.gz	QXPKFJLGHTXHCC-UHFFFAOYSA-N	1	1	395.305	1.863	20	30		GDEDMO
C#CC1(F)CN(C(=O)C(=O)Nc2ccc(C[NH+](C)C)c(Br)c2)C1	ZINC000891168903	658199682	/nfs/dbraw/zinc/19/96/82/658199682.db2.gz	GDPGJLJEBUXRPO-UHFFFAOYSA-N	1	1	382.233	1.633	20	30		GDEDMO
O=C1[C@@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CCCN1O	ZINC000895158745	658672072	/nfs/dbraw/zinc/67/20/72/658672072.db2.gz	NJCRVYSSMRHNTN-NSHDSACASA-N	1	1	391.165	1.669	20	30		GDEDMO
COC(=O)[C@@H]1C[NH2+]CCCN1S(=O)(=O)c1c(C#N)sc2ccccc21	ZINC000903498187	659319167	/nfs/dbraw/zinc/31/91/67/659319167.db2.gz	BFVFGHCBOOWKPA-LBPRGKRZSA-N	1	1	379.463	1.299	20	30		GDEDMO
CN(C)c1[nH+]cc(CNS(=O)(=O)c2ccc(Br)c(C#N)c2)n1C	ZINC000906943480	659624324	/nfs/dbraw/zinc/62/43/24/659624324.db2.gz	CYQDXTDAEKWUJV-UHFFFAOYSA-N	1	1	398.286	1.599	20	30		GDEDMO
COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1[nH]ccc2ncc(C#N)c1-2	ZINC001164707831	719864666	/nfs/dbraw/zinc/86/46/66/719864666.db2.gz	VWCCNRILDROVJX-FOIQADDNSA-N	1	1	383.452	1.667	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1CC[C@@]2(C1)C[N@@H+](CC1CC1)C[C@H]2COC	ZINC001164816601	720195567	/nfs/dbraw/zinc/19/55/67/720195567.db2.gz	LTOXPDGBPJUDOF-KKSFZXQISA-N	1	1	380.496	1.967	20	30		GDEDMO
N#Cc1c2c(cnc1N1CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C1)C[NH2+]CCC2	ZINC001164738617	720609546	/nfs/dbraw/zinc/60/95/46/720609546.db2.gz	CBVHQUZMAPDWGU-SJORKVTESA-N	1	1	391.479	1.121	20	30		GDEDMO
N#Cc1cc(C#N)c(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc1Cl	ZINC001164740112	720690847	/nfs/dbraw/zinc/69/08/47/720690847.db2.gz	QCKYXLVPLHWPSR-HUUCEWRRSA-N	1	1	381.827	1.610	20	30		GDEDMO
COc1ccnc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1C#N	ZINC001164746045	720823326	/nfs/dbraw/zinc/82/33/26/720823326.db2.gz	XRVRUGMAKLVEIF-YQVWRLOYSA-N	1	1	393.495	1.933	20	30		GDEDMO
N#CCc1cncc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1	ZINC001164744469	720842225	/nfs/dbraw/zinc/84/22/25/720842225.db2.gz	KDWLEVANGVXLTP-YTQUADARSA-N	1	1	378.484	1.514	20	30		GDEDMO
N#Cc1c[nH]c2ncnc(N3CC[N@H+]4C[C@H](OCc5cccnc5)C[C@@H]4C3)c12	ZINC001164866875	721043863	/nfs/dbraw/zinc/04/38/63/721043863.db2.gz	GMDDYSATFRAEBF-IAGOWNOFSA-N	1	1	375.436	1.704	20	30		GDEDMO
N#Cc1ccc([N+](=O)[O-])c(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)n1	ZINC001164865399	721085803	/nfs/dbraw/zinc/08/58/03/721085803.db2.gz	KZWCKONJYAXWJD-IAGOWNOFSA-N	1	1	380.408	1.736	20	30		GDEDMO
COC(=O)c1cc(C#N)cnc1N1C[C@@H]2C[N@H+](Cc3cnn(C)c3)CC[C@@H]2C1	ZINC001164764654	721232224	/nfs/dbraw/zinc/23/22/24/721232224.db2.gz	PJBJVGBTVZYDAM-SJORKVTESA-N	1	1	380.452	1.432	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nc(Cl)cnc3C#N)CC2)C1	ZINC001164870399	721267387	/nfs/dbraw/zinc/26/73/87/721267387.db2.gz	XROYDZHOUUFWQF-UHFFFAOYSA-N	1	1	392.891	1.009	20	30		GDEDMO
C=CCOC[C@H]1CCC[C@@]12CN(c1ccnc(N3CC[NH+](C)CC3)n1)CCO2	ZINC001164978961	722169789	/nfs/dbraw/zinc/16/97/89/722169789.db2.gz	SMYFTQGUAKPEQF-WIYYLYMNSA-N	1	1	387.528	1.807	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)NCCSCc2ccccc2-c2nn[nH]n2)C1	ZINC001573282462	946693528	/nfs/dbraw/zinc/69/35/28/946693528.db2.gz	JESQZMRWEUUSKZ-MRXNPFEDSA-N	1	1	399.524	1.497	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)NCCSCc2ccccc2-c2nn[nH]n2)C1	ZINC001573282462	946693531	/nfs/dbraw/zinc/69/35/31/946693531.db2.gz	JESQZMRWEUUSKZ-MRXNPFEDSA-N	1	1	399.524	1.497	20	30		GDEDMO
C#CCCCCC(=O)N1C[C@@H]2C[N@H+](Cc3ccccc3-c3nn[nH]n3)C[C@@H]2C1	ZINC001573283578	946719980	/nfs/dbraw/zinc/71/99/80/946719980.db2.gz	KJMOXXNPXKOZIA-HDICACEKSA-N	1	1	378.480	1.951	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@@]1(C)CC[N@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573286998	946824042	/nfs/dbraw/zinc/82/40/42/946824042.db2.gz	JZBXTPIUIAUEFT-YJYMSZOUSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@@]1(C)CC[N@@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573286998	946824050	/nfs/dbraw/zinc/82/40/50/946824050.db2.gz	JZBXTPIUIAUEFT-YJYMSZOUSA-N	1	1	386.431	1.125	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573294631	946994215	/nfs/dbraw/zinc/99/42/15/946994215.db2.gz	DYYFHFUNGAOALW-VLXAULBPSA-N	1	1	387.875	1.730	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)C1	ZINC001573567916	947060576	/nfs/dbraw/zinc/06/05/76/947060576.db2.gz	UXOJCUCNOPSQTD-BFUOFWGJSA-N	1	1	383.431	1.590	20	30		GDEDMO
C=C(C)[C@@H](CC(=O)N[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1)OCC	ZINC001573298672	947079283	/nfs/dbraw/zinc/07/92/83/947079283.db2.gz	FNBNHLGVDPTGAW-ZWKOTPCHSA-N	1	1	384.484	1.929	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C[C@H]21	ZINC001573571130	947099411	/nfs/dbraw/zinc/09/94/11/947099411.db2.gz	ZJMXURCYSKOZIS-HACGYAERSA-N	1	1	383.431	1.588	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)CC2	ZINC001573573910	947126853	/nfs/dbraw/zinc/12/68/53/947126853.db2.gz	PPHDFSRQDZBEME-FXHACXQTSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)CC2	ZINC001573585340	947253845	/nfs/dbraw/zinc/25/38/45/947253845.db2.gz	OWAVGLMBYUWDDI-WIBUTAKZSA-N	1	1	379.468	1.887	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N(C)[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573334918	947466810	/nfs/dbraw/zinc/46/68/10/947466810.db2.gz	JKHQWPXGHMRHLH-YJBOKZPZSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573337665	947520859	/nfs/dbraw/zinc/52/08/59/947520859.db2.gz	ZYHQFUUXPUXOST-RDJZCZTQSA-N	1	1	384.484	1.929	20	30		GDEDMO
C=CCOCC(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)[C@H](C)C1	ZINC001573342973	947550440	/nfs/dbraw/zinc/55/04/40/947550440.db2.gz	HVKGABLOZHWGPT-OLZOCXBDSA-N	1	1	376.486	1.600	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H](C)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573351314	947612801	/nfs/dbraw/zinc/61/28/01/947612801.db2.gz	QHBYTOODAOJRLJ-QEORTHHSSA-N	1	1	388.447	1.533	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2c[nH]c(C#N)c2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575886493	949889017	/nfs/dbraw/zinc/88/90/17/949889017.db2.gz	MRHXNVMYDLTIQR-NHYWBVRUSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@H+]1Cc1cccc(C#N)c1	ZINC001575890629	949963840	/nfs/dbraw/zinc/96/38/40/949963840.db2.gz	YVCHTSJULZZWIZ-CXAGYDPISA-N	1	1	390.451	1.849	20	30		GDEDMO
C[N@@H+](Cc1ccccc1-c1nn[nH]n1)[C@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1	ZINC001571119886	952496861	/nfs/dbraw/zinc/49/68/61/952496861.db2.gz	HEHKHGSBTRBPJI-INIZCTEOSA-N	1	1	376.424	1.413	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2[C@@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001571229469	953169665	/nfs/dbraw/zinc/16/96/65/953169665.db2.gz	FWBLVWUKMDHRQW-DQYPLSBCSA-N	1	1	383.431	1.731	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CC1	ZINC000068444398	530787718	/nfs/dbraw/zinc/78/77/18/530787718.db2.gz	MRMVTMUXLZBQRT-LBPRGKRZSA-N	1	1	398.326	1.796	20	30		GDEDMO
N#Cc1c(Cl)cccc1S(=O)(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1	ZINC000157084517	531206109	/nfs/dbraw/zinc/20/61/09/531206109.db2.gz	WEUZBXOTIGHMKB-GFCCVEGCSA-N	1	1	384.889	1.077	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N2CC[NH+](C3CCC3)CC2)ccc1Br	ZINC000293458803	531422453	/nfs/dbraw/zinc/42/24/53/531422453.db2.gz	QPSIMYKONFTDNT-UHFFFAOYSA-N	1	1	391.269	1.956	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Cl)c(NC(C)=O)cc1F	ZINC000293924160	531452815	/nfs/dbraw/zinc/45/28/15/531452815.db2.gz	YEJSUZUTZUPEMB-UHFFFAOYSA-N	1	1	375.853	1.671	20	30		GDEDMO
COCC[N@H+]1CCCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000449804571	531477789	/nfs/dbraw/zinc/47/77/89/531477789.db2.gz	MSIAQDNFWYDXER-UHFFFAOYSA-N	1	1	396.285	1.880	20	30		GDEDMO
C[NH+]1CCN(C(=O)[C@@H]2CCCN2c2ncc(Br)cc2C#N)CC1	ZINC000450269780	531491566	/nfs/dbraw/zinc/49/15/66/531491566.db2.gz	OFAFRQUJUIUCPE-AWEZNQCLSA-N	1	1	378.274	1.459	20	30		GDEDMO
C[C@H](O)C[N@@H+](C)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CC1	ZINC000451015936	531531345	/nfs/dbraw/zinc/53/13/45/531531345.db2.gz	PUAFHLRIPMJOTG-ZDUSSCGKSA-N	1	1	385.917	1.872	20	30		GDEDMO
C[C@H](O)C[N@@H+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)[C@H](C)C1	ZINC000451037933	531536904	/nfs/dbraw/zinc/53/69/04/531536904.db2.gz	LZMVPRGDASKQCK-OLZOCXBDSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@H](O)C[N@H+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)[C@H](C)C1	ZINC000451037933	531536911	/nfs/dbraw/zinc/53/69/11/531536911.db2.gz	LZMVPRGDASKQCK-OLZOCXBDSA-N	1	1	396.285	1.613	20	30		GDEDMO
C=CCNC(=O)C[NH2+]Cc1cc(Br)ccc1O[C@H](C)C(=O)NC	ZINC000295435100	531577942	/nfs/dbraw/zinc/57/79/42/531577942.db2.gz	OZQHEKPSOKKDRY-LLVKDONJSA-N	1	1	384.274	1.354	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[N@H+]1C	ZINC000499816816	531649816	/nfs/dbraw/zinc/64/98/16/531649816.db2.gz	NHFZMDTXLZJJBS-QMTHXVAHSA-N	1	1	379.258	1.858	20	30		GDEDMO
Cc1ncsc1C[N@H+](C)C[C@@H]1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1	ZINC000282387856	531747889	/nfs/dbraw/zinc/74/78/89/531747889.db2.gz	RGSWAOCJXLSGAL-ZFWWWQNUSA-N	1	1	385.559	1.542	20	30		GDEDMO
C[C@@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000282422007	531752659	/nfs/dbraw/zinc/75/26/59/531752659.db2.gz	TZQXNOBTMZXTPK-DOTOQJQBSA-N	1	1	382.555	1.530	20	30		GDEDMO
C[C@@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000282422007	531752664	/nfs/dbraw/zinc/75/26/64/531752664.db2.gz	TZQXNOBTMZXTPK-DOTOQJQBSA-N	1	1	382.555	1.530	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CCC[N@@H+](CCO)CC2)ccc1C(F)(F)F	ZINC000282668134	531783080	/nfs/dbraw/zinc/78/30/80/531783080.db2.gz	NMCMLIFLOKKLGV-UHFFFAOYSA-N	1	1	377.388	1.266	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CCC[N@H+](CCO)CC2)ccc1C(F)(F)F	ZINC000282668134	531783086	/nfs/dbraw/zinc/78/30/86/531783086.db2.gz	NMCMLIFLOKKLGV-UHFFFAOYSA-N	1	1	377.388	1.266	20	30		GDEDMO
C=CCNC(=O)C(=O)Nc1cc(Br)ccc1N1CC[N@H+](C)C[C@H]1C	ZINC000453568714	531815823	/nfs/dbraw/zinc/81/58/23/531815823.db2.gz	XUALTNXEAPAOGX-GFCCVEGCSA-N	1	1	395.301	1.830	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000453917610	531833434	/nfs/dbraw/zinc/83/34/34/531833434.db2.gz	BLAIBSJRBMWAQL-CABCVRRESA-N	1	1	396.285	1.909	20	30		GDEDMO
C[C@@H]1CC[C@H](C)[N@@H+]1CCN1CCN(S(=O)(=O)c2ccsc2C#N)CC1	ZINC000593537430	531841104	/nfs/dbraw/zinc/84/11/04/531841104.db2.gz	DDIULKFAFFURNI-GASCZTMLSA-N	1	1	382.555	1.799	20	30		GDEDMO
N#Cc1ncn(CC[NH2+]Cc2c(F)ccc(I)c2F)n1	ZINC000285601480	532098273	/nfs/dbraw/zinc/09/82/73/532098273.db2.gz	VEOPSNIDNQKQLZ-UHFFFAOYSA-N	1	1	389.147	1.822	20	30		GDEDMO
N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](CCN2CCOCC2)CC1	ZINC000272700311	532110667	/nfs/dbraw/zinc/11/06/67/532110667.db2.gz	WCDFPNGSONVSEI-GOSISDBHSA-N	1	1	393.329	1.964	20	30		GDEDMO
C=CCS(=O)(=O)CC[NH2+][C@H](C)c1ccc(S(=O)(=O)C(F)F)c(OC)c1	ZINC000272874293	532119645	/nfs/dbraw/zinc/11/96/45/532119645.db2.gz	PLBOHKIOBFEYOS-LLVKDONJSA-N	1	1	397.465	1.943	20	30		GDEDMO
CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000287484312	532217606	/nfs/dbraw/zinc/21/76/06/532217606.db2.gz	FQIMJPDBUAQXCG-ZDUSSCGKSA-N	1	1	379.258	1.860	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000275637581	532303827	/nfs/dbraw/zinc/30/38/27/532303827.db2.gz	KCCDJYYLXGIIAD-LBPRGKRZSA-N	1	1	377.388	1.576	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000275637581	532303829	/nfs/dbraw/zinc/30/38/29/532303829.db2.gz	KCCDJYYLXGIIAD-LBPRGKRZSA-N	1	1	377.388	1.576	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@H]1CC[N@H+](CCOC)C1	ZINC000735419849	599613556	/nfs/dbraw/zinc/61/35/56/599613556.db2.gz	IYEWSNVHGFKNBE-KRWDZBQOSA-N	1	1	385.472	1.285	20	30		GDEDMO
C[C@@H](C#N)Oc1ccc(C[NH+]2CCN(c3cc(-c4nn[nH]n4)ccn3)CC2)cc1	ZINC000824034798	608510038	/nfs/dbraw/zinc/51/00/38/608510038.db2.gz	PIZWWUBRFGQLTQ-HNNXBMFYSA-N	1	1	390.451	1.875	20	30		GDEDMO
C=C(C)C[N@@H+](C)CC(=O)Nc1c(-c2nn[nH]n2)c(C)c(C)n1CCCOC	ZINC000823878239	609371333	/nfs/dbraw/zinc/37/13/33/609371333.db2.gz	TYDLVRXQCGSMAY-UHFFFAOYSA-N	1	1	375.477	1.768	20	30		GDEDMO
C=C(C)C[N@H+](C)CC(=O)Nc1c(-c2nn[nH]n2)c(C)c(C)n1CCCOC	ZINC000823878239	609371334	/nfs/dbraw/zinc/37/13/34/609371334.db2.gz	TYDLVRXQCGSMAY-UHFFFAOYSA-N	1	1	375.477	1.768	20	30		GDEDMO
N#CCC1CC[NH+](CN2CC(=O)N(Cc3ccc(-c4nn[nH]n4)cc3)C2=O)CC1	ZINC000826380547	609375203	/nfs/dbraw/zinc/37/52/03/609375203.db2.gz	DPGOZYFVSIBACJ-UHFFFAOYSA-N	1	1	394.439	1.214	20	30		GDEDMO
Cc1cc(C(=O)NC2(C#N)CC[NH+](C)CC2)nn1-c1cccc(-c2nn[nH]n2)c1	ZINC000826258571	609603268	/nfs/dbraw/zinc/60/32/68/609603268.db2.gz	OOVCSWYFQIORDE-UHFFFAOYSA-N	1	1	391.439	1.079	20	30		GDEDMO
C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N(C)Cc1ccccc1Br	ZINC000262744278	645137182	/nfs/dbraw/zinc/13/71/82/645137182.db2.gz	DFLLZYSJGUQZNI-OAHLLOKOSA-N	1	1	380.334	1.456	20	30		GDEDMO
O=C(NCC[N@H+]1CC=CCC1)c1csc(S(=O)(=O)N2CCOCC2)c1	ZINC000330087854	645342701	/nfs/dbraw/zinc/34/27/01/645342701.db2.gz	NOKKDYJDKMIPNW-UHFFFAOYSA-N	1	1	385.511	1.336	20	30		GDEDMO
O=C(NCC[N@@H+]1CC=CCC1)c1csc(S(=O)(=O)N2CCOCC2)c1	ZINC000330087854	645342705	/nfs/dbraw/zinc/34/27/05/645342705.db2.gz	NOKKDYJDKMIPNW-UHFFFAOYSA-N	1	1	385.511	1.336	20	30		GDEDMO
CC[N@H+]1C[C@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccc(C#N)s3)C2)[C@@H]1C(C)C	ZINC000920301853	660269214	/nfs/dbraw/zinc/26/92/14/660269214.db2.gz	GTMCVCPLOYOEFG-JHNDHUHGSA-N	1	1	383.539	1.768	20	30		GDEDMO
CN(CCC#N)S(=O)(=O)NC[C@@H](c1cccc(C(F)(F)F)c1)[NH+](C)C	ZINC000469406624	647710010	/nfs/dbraw/zinc/71/00/10/647710010.db2.gz	VIPSJYOVBXYZHB-AWEZNQCLSA-N	1	1	378.420	1.988	20	30		GDEDMO
C[C@@H]1CC[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000500040408	648097474	/nfs/dbraw/zinc/09/74/74/648097474.db2.gz	ZKMMZRSSCINNSG-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)c(Cl)c1	ZINC000503500986	648189119	/nfs/dbraw/zinc/18/91/19/648189119.db2.gz	CEZVQNSKFIQTCH-CYBMUJFWSA-N	1	1	384.889	1.077	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1	ZINC000590633492	652136867	/nfs/dbraw/zinc/13/68/67/652136867.db2.gz	VTTNANGPMQZJQJ-HOTGVXAUSA-N	1	1	378.270	1.992	20	30		GDEDMO
C[N@H+]1CCC[C@@H](NC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1	ZINC000592759337	652202415	/nfs/dbraw/zinc/20/24/15/652202415.db2.gz	XFXOTDLDNFIFRF-OAHLLOKOSA-N	1	1	377.286	1.967	20	30		GDEDMO
C=CCCSCCNC(=O)C(=O)N1CC[NH+](CCc2cccs2)CC1	ZINC000595132480	652394980	/nfs/dbraw/zinc/39/49/80/652394980.db2.gz	MCJVTTGFKGBRJT-UHFFFAOYSA-N	1	1	381.567	1.860	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)N1CC(C[NH+]2CCOCC2)C1	ZINC000597684150	652456301	/nfs/dbraw/zinc/45/63/01/652456301.db2.gz	IBRBUFSJXMTBAH-UHFFFAOYSA-N	1	1	394.269	1.490	20	30		GDEDMO
C[NH+]1CCN(CC2CN(C(=O)c3ccc(Br)cc3C#N)C2)CC1	ZINC000597694197	652457159	/nfs/dbraw/zinc/45/71/59/652457159.db2.gz	JTBUSIIWAXEULS-UHFFFAOYSA-N	1	1	377.286	1.640	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H]1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	ZINC000729810079	654917631	/nfs/dbraw/zinc/91/76/31/654917631.db2.gz	SKHFWYWCMNAZMB-CYBMUJFWSA-N	1	1	384.885	1.845	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	ZINC000729810079	654917632	/nfs/dbraw/zinc/91/76/32/654917632.db2.gz	SKHFWYWCMNAZMB-CYBMUJFWSA-N	1	1	384.885	1.845	20	30		GDEDMO
N#Cc1ncc(Br)cc1N1CCC[N@H+](CC(=O)N2CCCC2)CC1	ZINC000787891916	654974702	/nfs/dbraw/zinc/97/47/02/654974702.db2.gz	IAOHIJDYOHGSBC-UHFFFAOYSA-N	1	1	392.301	1.850	20	30		GDEDMO
N#Cc1ncc(Br)cc1N1CCC[N@@H+](CC(=O)N2CCCC2)CC1	ZINC000787891916	654974703	/nfs/dbraw/zinc/97/47/03/654974703.db2.gz	IAOHIJDYOHGSBC-UHFFFAOYSA-N	1	1	392.301	1.850	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2)C1	ZINC000789651375	655030404	/nfs/dbraw/zinc/03/04/04/655030404.db2.gz	GIWRUDXXRUKVCX-HNNXBMFYSA-N	1	1	380.286	1.792	20	30		GDEDMO
C#CCNC(=O)C[NH2+][C@H](CO)c1ccc(Br)cc1C(F)(F)F	ZINC000796575134	655214704	/nfs/dbraw/zinc/21/47/04/655214704.db2.gz	VJXGAJMZTKRBJB-GFCCVEGCSA-N	1	1	379.176	1.840	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@@H](O)COc1cccc(Cl)c1Cl	ZINC000838622825	655221042	/nfs/dbraw/zinc/22/10/42/655221042.db2.gz	PIHFJRGANYWDNT-CYBMUJFWSA-N	1	1	388.295	1.987	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1OC	ZINC000815082222	655285764	/nfs/dbraw/zinc/28/57/64/655285764.db2.gz	GHRNMHFMJRBVAR-UHFFFAOYSA-N	1	1	388.873	1.369	20	30		GDEDMO
C[C@@H]1CN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC[N@@H+]1C	ZINC000843807410	655401245	/nfs/dbraw/zinc/40/12/45/655401245.db2.gz	YTXYUVZPUQUNQL-GFCCVEGCSA-N	1	1	377.286	1.919	20	30		GDEDMO
C[C@@H]1CN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC[N@H+]1C	ZINC000843807410	655401246	/nfs/dbraw/zinc/40/12/46/655401246.db2.gz	YTXYUVZPUQUNQL-GFCCVEGCSA-N	1	1	377.286	1.919	20	30		GDEDMO
C#C[C@H](NC(=O)N1CC([N@@H+]2CC[C@@H](O)C2)C1)c1ccc(Br)cc1	ZINC000820610806	655412744	/nfs/dbraw/zinc/41/27/44/655412744.db2.gz	DVZVHSSEISMZLW-CVEARBPZSA-N	1	1	378.270	1.584	20	30		GDEDMO
C#C[C@H](NC(=O)N1CC([N@H+]2CC[C@@H](O)C2)C1)c1ccc(Br)cc1	ZINC000820610806	655412745	/nfs/dbraw/zinc/41/27/45/655412745.db2.gz	DVZVHSSEISMZLW-CVEARBPZSA-N	1	1	378.270	1.584	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2cc3c(cc2Br)NC(=O)CO3)C1	ZINC000923565177	656571138	/nfs/dbraw/zinc/57/11/38/656571138.db2.gz	DLDVEFAJCZGSAG-LLVKDONJSA-N	1	1	392.253	1.607	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cc3c(cc2Br)NC(=O)CO3)C1	ZINC000923565177	656571140	/nfs/dbraw/zinc/57/11/40/656571140.db2.gz	DLDVEFAJCZGSAG-LLVKDONJSA-N	1	1	392.253	1.607	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2cc(Cn3cc(Br)cn3)on2)C1	ZINC000923564920	656571249	/nfs/dbraw/zinc/57/12/49/656571249.db2.gz	CXSMDBBQGLPPLG-CYBMUJFWSA-N	1	1	392.257	1.509	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cc(Cn3cc(Br)cn3)on2)C1	ZINC000923564920	656571253	/nfs/dbraw/zinc/57/12/53/656571253.db2.gz	CXSMDBBQGLPPLG-CYBMUJFWSA-N	1	1	392.257	1.509	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)[C@H](NC(C)=O)c2cccc(Br)c2)C1	ZINC000923599622	656574880	/nfs/dbraw/zinc/57/48/80/656574880.db2.gz	XYMRLQOMAPUGJG-IAGOWNOFSA-N	1	1	392.297	1.840	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)[C@H](NC(C)=O)c2cccc(Br)c2)C1	ZINC000923599622	656574883	/nfs/dbraw/zinc/57/48/83/656574883.db2.gz	XYMRLQOMAPUGJG-IAGOWNOFSA-N	1	1	392.297	1.840	20	30		GDEDMO
N#Cc1ccc(NC(=O)CC[N@H+]2CC[C@@H]3CS(=O)(=O)C[C@H]3C2)cc1Cl	ZINC000879934849	656843519	/nfs/dbraw/zinc/84/35/19/656843519.db2.gz	YHUWSDTXTKYLSU-ZIAGYGMSSA-N	1	1	381.885	1.907	20	30		GDEDMO
CN(Cc1cc(C#N)cs1)C(=O)C(=O)N[C@H]1CCC[N@@H+]2CCSC[C@H]12	ZINC000931824093	657131556	/nfs/dbraw/zinc/13/15/56/657131556.db2.gz	WTRFCJGQUGDCCB-LSDHHAIUSA-N	1	1	378.523	1.274	20	30		GDEDMO
CN(Cc1cc(C#N)cs1)C(=O)C(=O)N[C@H]1CCC[N@H+]2CCSC[C@H]12	ZINC000931824093	657131562	/nfs/dbraw/zinc/13/15/62/657131562.db2.gz	WTRFCJGQUGDCCB-LSDHHAIUSA-N	1	1	378.523	1.274	20	30		GDEDMO
N#Cc1nc(NC(=O)NC[C@H]2C[N@H+]3CCC[C@H]3CO2)ccc1Br	ZINC000883084312	657268707	/nfs/dbraw/zinc/26/87/07/657268707.db2.gz	NXCZPKSSSXCHLW-QWRGUYRKSA-N	1	1	380.246	1.700	20	30		GDEDMO
C#CC1(O)CC[NH+](Cc2cc(Br)ccc2O[C@@H](C)C(=O)NC)CC1	ZINC000895386214	658692776	/nfs/dbraw/zinc/69/27/76/658692776.db2.gz	VVMXJHBOYCVSTQ-ZDUSSCGKSA-N	1	1	395.297	1.923	20	30		GDEDMO
CNC(=O)C[N@H+]1CCCC12CCN(c1ccc(C3(C#N)CCOCC3)cn1)CC2	ZINC001164690036	719737455	/nfs/dbraw/zinc/73/74/55/719737455.db2.gz	QIZKYWRMQPJFSM-UHFFFAOYSA-N	1	1	397.523	1.834	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ccc(Cl)c(C#N)n3)C2)C1	ZINC001164719802	720218890	/nfs/dbraw/zinc/21/88/90/720218890.db2.gz	UOXIVOOHHCQZRV-GOSISDBHSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ccc(Cl)c(C#N)n3)C2)C1	ZINC001164719802	720218897	/nfs/dbraw/zinc/21/88/97/720218897.db2.gz	UOXIVOOHHCQZRV-GOSISDBHSA-N	1	1	377.876	1.271	20	30		GDEDMO
COCC[N@H+]1CCO[C@H]2CN(c3nc(Cl)c(C#N)cc3C#N)CC[C@H]2C1	ZINC001164856098	720853505	/nfs/dbraw/zinc/85/35/05/720853505.db2.gz	OUCODIYGDBEWSW-BBRMVZONSA-N	1	1	375.860	1.652	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nccc(F)c3C#N)CC2)C1	ZINC001164874437	721277135	/nfs/dbraw/zinc/27/71/35/721277135.db2.gz	RRDLDNSJLRFKLF-UHFFFAOYSA-N	1	1	375.448	1.099	20	30		GDEDMO
Cc1ccc(CC#N)c(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)n1	ZINC001164873869	721287104	/nfs/dbraw/zinc/28/71/04/721287104.db2.gz	CFCYVRGQQIWOQP-UHFFFAOYSA-N	1	1	385.512	1.463	20	30		GDEDMO
COc1cc(N2CC[C@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)ncc1C#N	ZINC001164894659	721381604	/nfs/dbraw/zinc/38/16/04/721381604.db2.gz	ZXKYFCWKLSOHJL-NQIIRXRSSA-N	1	1	385.512	1.727	20	30		GDEDMO
N#Cc1c[nH]c2nc(N3CC[C@@H]4C[N@@H+](Cc5cccnc5)CCO[C@@H]4C3)ncc12	ZINC001164982013	722134451	/nfs/dbraw/zinc/13/44/51/722134451.db2.gz	QQSSJUFGCGTINF-VQIMIIECSA-N	1	1	389.463	1.952	20	30		GDEDMO
C#CCC[NH+]1CCN([C@H]2CCCN(c3ccc(-c4nn[nH]n4)cc3)C2=O)CC1	ZINC000823844596	946490578	/nfs/dbraw/zinc/49/05/78/946490578.db2.gz	CMJPCAKZVBRJJF-SFHVURJKSA-N	1	1	379.468	1.003	20	30		GDEDMO
C#CCC[N@@H+]1CCC[C@@H]([C@@H]2CCCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573283595	946719304	/nfs/dbraw/zinc/71/93/04/946719304.db2.gz	VNNVZHVLYIEUEL-QAPCUYQASA-N	1	1	381.484	1.925	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@@H]1CCC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1	ZINC001573286497	946808559	/nfs/dbraw/zinc/80/85/59/946808559.db2.gz	CPNDZZVJABDWDX-MAUKXSAKSA-N	1	1	382.468	1.376	20	30		GDEDMO
C#Cc1ccccc1CC(=O)NC[C@H]1CC[N@H+]1Cc1ccccc1-c1nn[nH]n1	ZINC001573290231	946899852	/nfs/dbraw/zinc/89/98/52/946899852.db2.gz	HIJGSKQNMFRNFQ-LJQANCHMSA-N	1	1	386.459	1.781	20	30		GDEDMO
C#Cc1ccccc1CC(=O)N[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573290905	946912594	/nfs/dbraw/zinc/91/25/94/946912594.db2.gz	SODUDOOMIPDISA-HXUWFJFHSA-N	1	1	386.459	1.781	20	30		GDEDMO
C#Cc1ccccc1CC(=O)N(C)[C@@H]1CCN(c2cc[nH+]cc2-c2nn[nH]n2)C1	ZINC001573291229	946918248	/nfs/dbraw/zinc/91/82/48/946918248.db2.gz	ZABLPOUFCJLYPO-QGZVFWFLSA-N	1	1	387.447	1.523	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)C2	ZINC001573562593	946977287	/nfs/dbraw/zinc/97/72/87/946977287.db2.gz	UYOAZYVIOWDBBC-ZDUSSCGKSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1cccc(-c3nn[nH]n3)c1)C2	ZINC001573566709	947030527	/nfs/dbraw/zinc/03/05/27/947030527.db2.gz	FWDAVCUJNSYEBK-MGPUTAFESA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)C1	ZINC001573567140	947036884	/nfs/dbraw/zinc/03/68/84/947036884.db2.gz	IYVKLRQWLVAQNF-BFUOFWGJSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1	ZINC001573567636	947048332	/nfs/dbraw/zinc/04/83/32/947048332.db2.gz	PPPPOCNUSFAAJJ-QRWLVFNGSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@]1(C)CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573576953	947158002	/nfs/dbraw/zinc/15/80/02/947158002.db2.gz	KJZUFIXIZLKLMP-YJYMSZOUSA-N	1	1	385.447	1.884	20	30		GDEDMO
C=CC(C)(C)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@H]1O	ZINC001573305703	947159325	/nfs/dbraw/zinc/15/93/25/947159325.db2.gz	TXBFXSDMRGLEGR-CHWSQXEVSA-N	1	1	376.486	1.192	20	30		GDEDMO
C=C[C@](C)(CC)C(=O)N(C)C[C@H](O)C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573306578	947172416	/nfs/dbraw/zinc/17/24/16/947172416.db2.gz	LKONWHWLHXCSTB-YLJYHZDGSA-N	1	1	386.500	1.720	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@@H](C)[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309416	947198500	/nfs/dbraw/zinc/19/85/00/947198500.db2.gz	IQUWLUSBDXPURZ-KZULUSFZSA-N	1	1	376.436	1.269	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@@H](C)[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309416	947198506	/nfs/dbraw/zinc/19/85/06/947198506.db2.gz	IQUWLUSBDXPURZ-KZULUSFZSA-N	1	1	376.436	1.269	20	30		GDEDMO
C[C@H](C#N)C(=O)NCC[C@@H]1C[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C[C@H]1C	ZINC001573584084	947210323	/nfs/dbraw/zinc/21/03/23/947210323.db2.gz	QGYPBSYGWQRZEA-MGPQQGTHSA-N	1	1	385.447	1.740	20	30		GDEDMO
C[C@H](C#N)C(=O)NCC[C@@H]1C[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C[C@H]1C	ZINC001573584230	947215653	/nfs/dbraw/zinc/21/56/53/947215653.db2.gz	RQSAWXTYPZAIQP-UMVBOHGHSA-N	1	1	385.447	1.740	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1CC[C@H](C)[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573337381	947515613	/nfs/dbraw/zinc/51/56/13/947515613.db2.gz	WSYHQZQXAGNZDE-MAUKXSAKSA-N	1	1	384.484	1.929	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N[C@@H]1CCC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573337663	947520025	/nfs/dbraw/zinc/52/00/25/947520025.db2.gz	ZYHQFUUXPUXOST-NVXWUHKLSA-N	1	1	384.484	1.929	20	30		GDEDMO
C=CCOCC(=O)NC[C@@]1(C)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573342801	947548526	/nfs/dbraw/zinc/54/85/26/947548526.db2.gz	DVNRORRSXDGUBA-HXUWFJFHSA-N	1	1	384.484	1.788	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H]([N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573351862	947620776	/nfs/dbraw/zinc/62/07/76/947620776.db2.gz	WJDXLNHTXAHJPT-NXHRZFHOSA-N	1	1	382.468	1.491	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)C#CC2CC2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575866417	949408631	/nfs/dbraw/zinc/40/86/31/949408631.db2.gz	GBDHVJVNMMTZJL-UGSOOPFHSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)C#CC2CC2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575866417	949408644	/nfs/dbraw/zinc/40/86/44/949408644.db2.gz	GBDHVJVNMMTZJL-UGSOOPFHSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001575017387	950991120	/nfs/dbraw/zinc/99/11/20/950991120.db2.gz	DTKIMKAMEZHWBW-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)[nH]1	ZINC001571155455	952696674	/nfs/dbraw/zinc/69/66/74/952696674.db2.gz	SNHJGORAOOIRGX-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)[nH]1	ZINC001571155455	952696679	/nfs/dbraw/zinc/69/66/79/952696679.db2.gz	SNHJGORAOOIRGX-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+](C)C[C@H]1CCN(C(=O)[C@H](C)C#N)C1	ZINC001571232631	953188726	/nfs/dbraw/zinc/18/87/26/953188726.db2.gz	INKBONINPWNKOP-ZIAGYGMSSA-N	1	1	383.456	1.315	20	30		GDEDMO
COCCC[N@@H+](C)CCNS(=O)(=O)c1ccc(C#N)c(Br)c1	ZINC000433873909	531236378	/nfs/dbraw/zinc/23/63/78/531236378.db2.gz	SSZKLMGUJKUZSP-UHFFFAOYSA-N	1	1	390.303	1.567	20	30		GDEDMO
COCCC[N@@H+](C)CCNS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1	ZINC000410152888	531279747	/nfs/dbraw/zinc/27/97/47/531279747.db2.gz	BYPNOIHNKAROFP-UHFFFAOYSA-N	1	1	379.404	1.824	20	30		GDEDMO
CS(=O)(=O)C[C@@H]1CC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1	ZINC000292053748	531331109	/nfs/dbraw/zinc/33/11/09/531331109.db2.gz	AEMHZQYIFPLYJC-GFCCVEGCSA-N	1	1	381.523	1.804	20	30		GDEDMO
CS(=O)(=O)C[C@@H]1CC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1	ZINC000292053748	531331113	/nfs/dbraw/zinc/33/11/13/531331113.db2.gz	AEMHZQYIFPLYJC-GFCCVEGCSA-N	1	1	381.523	1.804	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)c1ccc(OC)cc1I	ZINC000294009366	531456862	/nfs/dbraw/zinc/45/68/62/531456862.db2.gz	PNHOBFZVBKEODA-UHFFFAOYSA-N	1	1	386.233	1.985	20	30		GDEDMO
C[NH+]1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2C#N)CC1	ZINC000448973968	531463683	/nfs/dbraw/zinc/46/36/83/531463683.db2.gz	HNVJYIMAZPAOQI-UHFFFAOYSA-N	1	1	379.258	1.215	20	30		GDEDMO
CC[C@@H](CO)[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000450265199	531491293	/nfs/dbraw/zinc/49/12/93/531491293.db2.gz	WXGMZIYJMXACTA-AWEZNQCLSA-N	1	1	396.285	1.615	20	30		GDEDMO
C[C@@H](O)C[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000450957533	531522986	/nfs/dbraw/zinc/52/29/86/531522986.db2.gz	KZFBPYLVOAUWHP-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NCC[N@H+]1CCCOCC1	ZINC000451007184	531530146	/nfs/dbraw/zinc/53/01/46/531530146.db2.gz	SVNRXOUMRSMVEJ-UHFFFAOYSA-N	1	1	382.258	1.538	20	30		GDEDMO
C[C@@H]1C[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@H+]1C	ZINC000419667971	531949398	/nfs/dbraw/zinc/94/93/98/531949398.db2.gz	CPFQZSVGTFSHFF-PWSUYJOCSA-N	1	1	379.258	1.858	20	30		GDEDMO
C[N@H+]1CCN(CCNC(=O)CCn2cc(Br)ccc2=O)CC1(C)C	ZINC000328705697	532091415	/nfs/dbraw/zinc/09/14/15/532091415.db2.gz	LFGLKGMIWJJPHH-UHFFFAOYSA-N	1	1	399.333	1.983	20	30		GDEDMO
C[NH+](C)CCN(C(=O)CSc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1	ZINC000427732261	532189180	/nfs/dbraw/zinc/18/91/80/532189180.db2.gz	VEZWCYUEFKMZKE-HNNXBMFYSA-N	1	1	381.523	1.228	20	30		GDEDMO
C=CC[N@H+](CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(-c2nn[nH]n2)c1	ZINC000735419628	598490551	/nfs/dbraw/zinc/49/05/51/598490551.db2.gz	YHJCXTXAMOJFCE-UHFFFAOYSA-N	1	1	398.492	1.745	20	30		GDEDMO
N#C[C@H](c1ccccc1)N1CC[NH+](C[C@@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822801523	606847686	/nfs/dbraw/zinc/84/76/86/606847686.db2.gz	KIOXOKYEQMKRLJ-WOJBJXKFSA-N	1	1	389.463	1.783	20	30		GDEDMO
N#Cc1ncn(CC[NH2+][C@H]2CCS(=O)(=O)c3ccc(Br)cc32)n1	ZINC000552339064	650623826	/nfs/dbraw/zinc/62/38/26/650623826.db2.gz	XLRIOKXGIBWMHV-LBPRGKRZSA-N	1	1	396.270	1.421	20	30		GDEDMO
C[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccc(C#N)o2)c2cccs2)CC1	ZINC000553462198	650647448	/nfs/dbraw/zinc/64/74/48/650647448.db2.gz	KJBKCWKCDFVXDC-AWEZNQCLSA-N	1	1	380.495	1.480	20	30		GDEDMO
C[C@@](O)(CNC(=O)C1(c2cncc(Br)c2)CC1)C[NH+]1CCOCC1	ZINC000328855697	645282433	/nfs/dbraw/zinc/28/24/33/645282433.db2.gz	XSFHTPXCCWQKJA-MRXNPFEDSA-N	1	1	398.301	1.915	20	30		GDEDMO
O=C(NC[C@H]1CCC[N@H+](Cc2cccs2)C1)N1CCCS(=O)(=O)CC1	ZINC000328981389	645292107	/nfs/dbraw/zinc/29/21/07/645292107.db2.gz	DPXOBDZQIRPNNN-OAHLLOKOSA-N	1	1	385.555	1.995	20	30		GDEDMO
O=C(NC[C@H]1CCC[N@@H+](Cc2cccs2)C1)N1CCCS(=O)(=O)CC1	ZINC000328981389	645292111	/nfs/dbraw/zinc/29/21/11/645292111.db2.gz	DPXOBDZQIRPNNN-OAHLLOKOSA-N	1	1	385.555	1.995	20	30		GDEDMO
C[C@@H]1CN(C(=O)NCc2ccc(S(C)(=O)=O)s2)C[C@H]1[NH+]1CCOCC1	ZINC000329841493	645332282	/nfs/dbraw/zinc/33/22/82/645332282.db2.gz	KBEAIMKQGREQEN-TZMCWYRMSA-N	1	1	387.527	1.218	20	30		GDEDMO
Cc1[nH]c(=O)sc1S(=O)(=O)NCCNC(=O)[C@H](C)[N@@H+]1[C@H](C)CC[C@@H]1C	ZINC000329891597	645335313	/nfs/dbraw/zinc/33/53/13/645335313.db2.gz	ICMMMDBYDUJSRF-UMNHJUIQSA-N	1	1	390.531	1.653	20	30		GDEDMO
O=C(NC[C@H]1CCCS1(=O)=O)NCC1([NH+]2CCSCC2)CCCCC1	ZINC000330158259	645346541	/nfs/dbraw/zinc/34/65/41/645346541.db2.gz	PWOVHUMBZVVECJ-OAHLLOKOSA-N	1	1	389.587	1.819	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2Br)CC1	ZINC000921440388	660300707	/nfs/dbraw/zinc/30/07/07/660300707.db2.gz	ZTPZGVMXVQSTJX-UHFFFAOYSA-N	1	1	375.263	1.964	20	30		GDEDMO
N#CCC(=O)N1CC[NH+](CCC(=O)Nc2ccc(Br)cc2)CC1	ZINC000594001172	652266412	/nfs/dbraw/zinc/26/64/12/652266412.db2.gz	PETONPWAVARTMZ-UHFFFAOYSA-N	1	1	379.258	1.836	20	30		GDEDMO
CCC[N@H+]1CC[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)C1	ZINC000595194714	652396895	/nfs/dbraw/zinc/39/68/95/652396895.db2.gz	UBWDTXJDCSBLKI-LBPRGKRZSA-N	1	1	379.258	1.860	20	30		GDEDMO
C[C@H](CCC#N)C[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1	ZINC000602434738	652636820	/nfs/dbraw/zinc/63/68/20/652636820.db2.gz	PFTRBCPLRQRRRK-CYBMUJFWSA-N	1	1	379.511	1.937	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1occc1Br	ZINC000735228422	654556967	/nfs/dbraw/zinc/55/69/67/654556967.db2.gz	VXXPGMZRYVPQIX-UHFFFAOYSA-N	1	1	375.292	1.562	20	30		GDEDMO
FC(F)(F)CC[NH+]1CCC(=NNC(=S)NCCN2CCOCC2)CC1	ZINC000779758535	654767423	/nfs/dbraw/zinc/76/74/23/654767423.db2.gz	NJJFKYNYLAEPRA-UHFFFAOYSA-N	1	1	381.468	1.187	20	30		GDEDMO
C=C(Br)CNC(=O)NCCCN1CCN(c2cc[nH+]cc2)CC1	ZINC000726243600	654849651	/nfs/dbraw/zinc/84/96/51/654849651.db2.gz	BHRYGCPLPJUYKY-UHFFFAOYSA-N	1	1	382.306	1.802	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCN(c2ccc(Br)cn2)CC1	ZINC000730277243	654928075	/nfs/dbraw/zinc/92/80/75/654928075.db2.gz	ZMGSALAGQYRNCX-HNNXBMFYSA-N	1	1	377.286	1.590	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2ccc(Br)cn2)CC1	ZINC000730277243	654928078	/nfs/dbraw/zinc/92/80/78/654928078.db2.gz	ZMGSALAGQYRNCX-HNNXBMFYSA-N	1	1	377.286	1.590	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H]1CC[N@@H+](CCc2ccccc2)C1	ZINC000803644959	654981203	/nfs/dbraw/zinc/98/12/03/654981203.db2.gz	XPMTUHXUCBMENT-INIZCTEOSA-N	1	1	394.313	1.692	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1nc(-c2sccc2C)ns1	ZINC000839563674	655253393	/nfs/dbraw/zinc/25/33/93/655253393.db2.gz	IUPFPJRJIRNXCX-UHFFFAOYSA-N	1	1	377.495	1.585	20	30		GDEDMO
C#CCNC(=O)CC[N@H+](CCC(=O)OC)Cc1cccc(Br)c1	ZINC000815100957	655287239	/nfs/dbraw/zinc/28/72/39/655287239.db2.gz	NNXSYCKJMKZUNO-UHFFFAOYSA-N	1	1	381.270	1.954	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)N1CCc2cc(Br)cc(F)c21	ZINC000815860926	655306537	/nfs/dbraw/zinc/30/65/37/655306537.db2.gz	IMTPTVJQIPUXMA-UHFFFAOYSA-N	1	1	396.260	1.549	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000841523369	655336764	/nfs/dbraw/zinc/33/67/64/655336764.db2.gz	BKHOIOPUUMHUEK-UHFFFAOYSA-N	1	1	379.360	1.847	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1	ZINC000818606585	655377374	/nfs/dbraw/zinc/37/73/74/655377374.db2.gz	YCAIKXLNXAUNNM-OAHLLOKOSA-N	1	1	383.539	1.363	20	30		GDEDMO
C#C[C@@H](NC(=O)N1CC[N@@H+](CCO)C[C@H]1C)c1ccc(Br)cc1	ZINC000820610618	655412671	/nfs/dbraw/zinc/41/26/71/655412671.db2.gz	CGXLOZFOSDVMNR-CZUORRHYSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#C[C@@H](NC(=O)N1CC[N@H+](CCO)C[C@H]1C)c1ccc(Br)cc1	ZINC000820610618	655412672	/nfs/dbraw/zinc/41/26/72/655412672.db2.gz	CGXLOZFOSDVMNR-CZUORRHYSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#C[C@@H](NC(=O)N1CC([N@@H+]2CC[C@@H](O)C2)C1)c1ccc(Br)cc1	ZINC000820610807	655412723	/nfs/dbraw/zinc/41/27/23/655412723.db2.gz	DVZVHSSEISMZLW-HZPDHXFCSA-N	1	1	378.270	1.584	20	30		GDEDMO
C#C[C@@H](NC(=O)N1CC([N@H+]2CC[C@@H](O)C2)C1)c1ccc(Br)cc1	ZINC000820610807	655412724	/nfs/dbraw/zinc/41/27/24/655412724.db2.gz	DVZVHSSEISMZLW-HZPDHXFCSA-N	1	1	378.270	1.584	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C)[N@@H+](CC)C[C@H]2C)s1	ZINC000821441405	655430122	/nfs/dbraw/zinc/43/01/22/655430122.db2.gz	CFIQCWDFVSBYNQ-UONOGXRCSA-N	1	1	385.555	1.696	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2cc3c(cc2Br)NC(=O)CO3)C1	ZINC000923565179	656571053	/nfs/dbraw/zinc/57/10/53/656571053.db2.gz	DLDVEFAJCZGSAG-NSHDSACASA-N	1	1	392.253	1.607	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2cc3c(cc2Br)NC(=O)CO3)C1	ZINC000923565179	656571058	/nfs/dbraw/zinc/57/10/58/656571058.db2.gz	DLDVEFAJCZGSAG-NSHDSACASA-N	1	1	392.253	1.607	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2cc(Br)cn(C3CC3)c2=O)C1	ZINC000923598035	656574423	/nfs/dbraw/zinc/57/44/23/656574423.db2.gz	ROFQPHWEDDGVIX-ZDUSSCGKSA-N	1	1	378.270	1.773	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2cc(Br)cn(C3CC3)c2=O)C1	ZINC000923598035	656574427	/nfs/dbraw/zinc/57/44/27/656574427.db2.gz	ROFQPHWEDDGVIX-ZDUSSCGKSA-N	1	1	378.270	1.773	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)Cc2csc(S[C@@H](CC)C(N)=O)n2)CC1	ZINC000878424572	656724728	/nfs/dbraw/zinc/72/47/28/656724728.db2.gz	SPTMYRSNNYLXIN-AWEZNQCLSA-N	1	1	380.539	1.209	20	30		GDEDMO
COCC[N@H+]1CCC[C@H]1CNC(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883086203	657268425	/nfs/dbraw/zinc/26/84/25/657268425.db2.gz	OPOSIRMJYBLPMI-NSHDSACASA-N	1	1	382.262	1.948	20	30		GDEDMO
C#CCSCC(=O)Nc1cccc(S(=O)(=O)N2CCC[N@@H+](C)CC2)c1	ZINC000888795595	657937338	/nfs/dbraw/zinc/93/73/38/657937338.db2.gz	OGFZECYROFUENZ-UHFFFAOYSA-N	1	1	381.523	1.318	20	30		GDEDMO
C#CCSCC(=O)Nc1cccc(S(=O)(=O)N2CCC[N@H+](C)CC2)c1	ZINC000888795595	657937342	/nfs/dbraw/zinc/93/73/42/657937342.db2.gz	OGFZECYROFUENZ-UHFFFAOYSA-N	1	1	381.523	1.318	20	30		GDEDMO
C#CCN(C(=O)CS(=O)(=O)Cc1ccc(Cl)s1)C1CC[NH+](C)CC1	ZINC000906452649	659541795	/nfs/dbraw/zinc/54/17/95/659541795.db2.gz	YDRKUWUTSLHFTK-UHFFFAOYSA-N	1	1	388.942	1.872	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H](C)[N@@H+](CC)[C@@H](C)C2)s1	ZINC000912026848	660024401	/nfs/dbraw/zinc/02/44/01/660024401.db2.gz	KVAOLBPZVXCLSQ-OKILXGFUSA-N	1	1	385.555	1.696	20	30		GDEDMO
COCCN1CC[N@H+](C)C2(CCN(c3ncnc4ccc(C#N)cc43)CC2)C1=O	ZINC001164634754	719269816	/nfs/dbraw/zinc/26/98/16/719269816.db2.gz	NZZHBLNJPZFAAH-UHFFFAOYSA-N	1	1	394.479	1.261	20	30		GDEDMO
COCCN1CC[N@@H+](C)C2(CCN(c3ncnc4ccc(C#N)cc43)CC2)C1=O	ZINC001164634754	719269819	/nfs/dbraw/zinc/26/98/19/719269819.db2.gz	NZZHBLNJPZFAAH-UHFFFAOYSA-N	1	1	394.479	1.261	20	30		GDEDMO
COc1nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cccn4)[N@H+]3C(C)C)C2)ncc1C#N	ZINC001164838415	720521305	/nfs/dbraw/zinc/52/13/05/720521305.db2.gz	QUJMLCKXOPSYEW-BPQIPLTHSA-N	1	1	381.484	1.931	20	30		GDEDMO
CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3cnc(C#N)c(C#N)n3)CC[C@@H]21	ZINC001164840720	720615317	/nfs/dbraw/zinc/61/53/17/720615317.db2.gz	QLGTYSVNMINXDW-BXWFABGCSA-N	1	1	376.468	1.794	20	30		GDEDMO
CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3cnc(C#N)c(C#N)n3)CC[C@@H]21	ZINC001164840724	720615900	/nfs/dbraw/zinc/61/59/00/720615900.db2.gz	QLGTYSVNMINXDW-GJYPPUQNSA-N	1	1	376.468	1.794	20	30		GDEDMO
COc1nc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)c(F)cc1C#N	ZINC001164877657	721134523	/nfs/dbraw/zinc/13/45/23/721134523.db2.gz	PPURRWIEDWIIAN-DLBZAZTESA-N	1	1	383.427	1.976	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4nc(Cl)ncc4C#N)C3)O2)CC1	ZINC001164887902	721394496	/nfs/dbraw/zinc/39/44/96/721394496.db2.gz	IUUCANHWFRYODX-LPHOPBHVSA-N	1	1	390.919	1.767	20	30		GDEDMO
N#Cc1c[nH]c2nc(N3CC[C@H]4C[N@@H+](Cc5cccnc5)CCO[C@@H]4C3)ncc12	ZINC001164982011	722133871	/nfs/dbraw/zinc/13/38/71/722133871.db2.gz	QQSSJUFGCGTINF-QFBILLFUSA-N	1	1	389.463	1.952	20	30		GDEDMO
Cc1nc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)ccc1CC#N	ZINC001165001991	722238358	/nfs/dbraw/zinc/23/83/58/722238358.db2.gz	QACZMNNGUMBIBB-UHFFFAOYSA-N	1	1	377.496	1.603	20	30		GDEDMO
C=C(Cl)C[N@@H+]1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571285437	945916194	/nfs/dbraw/zinc/91/61/94/945916194.db2.gz	DOSQWGZFSHAKGY-PCBIJLKTSA-N	1	1	387.875	1.730	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+]1CC[C@H](NC(=O)c2c[nH]c(C#N)c2)C1	ZINC001571309581	946448583	/nfs/dbraw/zinc/44/85/83/946448583.db2.gz	DUBXKKUVZOXTBQ-HNNXBMFYSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@H+]1CC[C@H](NC(=O)c2c[nH]c(C#N)c2)C1	ZINC001571309581	946448591	/nfs/dbraw/zinc/44/85/91/946448591.db2.gz	DUBXKKUVZOXTBQ-HNNXBMFYSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CCCCC(=O)NC[C@@H]1C[N@@H+](Cc2ccc(OC)c(-c3nn[nH]n3)c2)C[C@H]1C	ZINC001573284113	946738874	/nfs/dbraw/zinc/73/88/74/946738874.db2.gz	ROEQSWOHHXGQPD-NVXWUHKLSA-N	1	1	396.495	1.863	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573286674	946815597	/nfs/dbraw/zinc/81/55/97/946815597.db2.gz	HJUDEYWCDZIUAL-ZYUBPSHWSA-N	1	1	398.442	1.266	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573286674	946815603	/nfs/dbraw/zinc/81/56/03/946815603.db2.gz	HJUDEYWCDZIUAL-ZYUBPSHWSA-N	1	1	398.442	1.266	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)NCCC[C@H]1CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573287004	946823159	/nfs/dbraw/zinc/82/31/59/946823159.db2.gz	KDCOLKHLLREMBV-GJZGRUSLSA-N	1	1	383.456	1.165	20	30		GDEDMO
C#CCOCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573289559	946889017	/nfs/dbraw/zinc/88/90/17/946889017.db2.gz	NYEVRSWQMDLQJE-OLMNPRSZSA-N	1	1	398.442	1.267	20	30		GDEDMO
C#CCOCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573289559	946889032	/nfs/dbraw/zinc/88/90/32/946889032.db2.gz	NYEVRSWQMDLQJE-OLMNPRSZSA-N	1	1	398.442	1.267	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@@H]2CCCN(c3cc[nH+]cc3-c3nn[nH]n3)[C@@H]2C)c1	ZINC001573291506	946919637	/nfs/dbraw/zinc/91/96/37/946919637.db2.gz	DULUFZMFPOOHGV-CXAGYDPISA-N	1	1	388.435	1.425	20	30		GDEDMO
C#Cc1cncc(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccc(-c3nn[nH]n3)cc2)c1	ZINC001573291793	946922708	/nfs/dbraw/zinc/92/27/08/946922708.db2.gz	IIVRCWRNRHYETH-LJQANCHMSA-N	1	1	387.447	1.637	20	30		GDEDMO
C=C(C)CCC(=O)NC[C@@]1(O)CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573294065	946976804	/nfs/dbraw/zinc/97/68/04/946976804.db2.gz	SQQOKHCCGZETMY-IBGZPJMESA-N	1	1	388.447	1.415	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2CC[C@H](NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@H]2C1	ZINC001573294374	946985019	/nfs/dbraw/zinc/98/50/19/946985019.db2.gz	ADEDPPXTVOAKOA-UBHSHLNASA-N	1	1	375.864	1.778	20	30		GDEDMO
C[C@@H]1CN(c2nccnc2-c2nn[nH]n2)CC[N@H+]1Cc1ccc(CC#N)cc1	ZINC000825000134	947031932	/nfs/dbraw/zinc/03/19/32/947031932.db2.gz	MUUWILMJGQLMID-CQSZACIVSA-N	1	1	375.440	1.433	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC2(CC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)CC1	ZINC001573567234	947041244	/nfs/dbraw/zinc/04/12/44/947041244.db2.gz	KOZLXQHKECFKIO-HNNXBMFYSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@@H](C[N@@H+](C)Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573567943	947060496	/nfs/dbraw/zinc/06/04/96/947060496.db2.gz	VDVZHIOJONVWEV-ZFWWWQNUSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)C1	ZINC001573568097	947065883	/nfs/dbraw/zinc/06/58/83/947065883.db2.gz	XRTIIELDNHNGCD-YWZLYKJASA-N	1	1	379.468	1.841	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573337311	947515997	/nfs/dbraw/zinc/51/59/97/947515997.db2.gz	VNLYQUKAGQPRDX-CZUORRHYSA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573337311	947516003	/nfs/dbraw/zinc/51/60/03/947516003.db2.gz	VNLYQUKAGQPRDX-CZUORRHYSA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCOCC(=O)NC[C@H]1CCCC[N@@H+]1Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573343648	947562928	/nfs/dbraw/zinc/56/29/28/947562928.db2.gz	RNBAKHDPHPOZKQ-MRXNPFEDSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=CCOCC[N@H+]1CC[C@H]2[C@@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001573349153	947591777	/nfs/dbraw/zinc/59/17/77/947591777.db2.gz	ZIXOFPGOMBYRGR-YOEHRIQHSA-N	1	1	385.472	1.324	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cc(-c4nn[nH]n4)ccc3F)C[C@H]21	ZINC001573351133	947610977	/nfs/dbraw/zinc/61/09/77/947610977.db2.gz	KWMLHFWHTHFPGK-YONAWACDSA-N	1	1	398.442	1.143	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1ccccc1-c1nn[nH]n1	ZINC001575883891	949829361	/nfs/dbraw/zinc/82/93/61/949829361.db2.gz	HIZNMDRHXSUFOQ-SUMWQHHRSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H](C[N@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001574772142	950958364	/nfs/dbraw/zinc/95/83/64/950958364.db2.gz	PZXHHBLBBKTNOR-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001574772142	950958372	/nfs/dbraw/zinc/95/83/72/950958372.db2.gz	PZXHHBLBBKTNOR-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNc1cnc(C#N)c(-c2nn[nH]n2)n1)[NH+]1CCN(c2ccccc2)CC1	ZINC001575157370	952264587	/nfs/dbraw/zinc/26/45/87/952264587.db2.gz	ZQMLELMKQSHCBI-CQSZACIVSA-N	1	1	390.455	1.151	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)Nc2ccc(N3CC[NH+](CC(=O)[O-])CC3)cc2)C1	ZINC001588476911	983513367	/nfs/dbraw/zinc/51/33/67/983513367.db2.gz	SAVZRYZQSVEGIO-GOSISDBHSA-N	1	1	399.495	1.112	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)Nc2ccc(N3CC[NH+](CC(=O)[O-])CC3)cc2)C1	ZINC001588476911	983513372	/nfs/dbraw/zinc/51/33/72/983513372.db2.gz	SAVZRYZQSVEGIO-GOSISDBHSA-N	1	1	399.495	1.112	20	30		GDEDMO
C[N@@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCN(S(C)(=O)=O)CC1	ZINC000121728708	530960899	/nfs/dbraw/zinc/96/08/99/530960899.db2.gz	XBQQRHQOLSXIKX-UHFFFAOYSA-N	1	1	384.889	1.506	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@@H+]1CCC[C@H](CS(N)(=O)=O)C1	ZINC000265235416	531235749	/nfs/dbraw/zinc/23/57/49/531235749.db2.gz	QGJPLWMFWWCEEH-CABCVRRESA-N	1	1	385.555	1.652	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@H+]1CCC[C@H](CS(N)(=O)=O)C1	ZINC000265235416	531235752	/nfs/dbraw/zinc/23/57/52/531235752.db2.gz	QGJPLWMFWWCEEH-CABCVRRESA-N	1	1	385.555	1.652	20	30		GDEDMO
C#CC[N@@H+](C)CCCNc1cnn(-c2ccccn2)c(=O)c1Br	ZINC000292807718	531380965	/nfs/dbraw/zinc/38/09/65/531380965.db2.gz	NXIYOIBXUCFVIU-UHFFFAOYSA-N	1	1	376.258	1.757	20	30		GDEDMO
COC(=O)[C@@H]1CN(C(=O)c2ccc(Br)cc2C#N)CC[N@H+](C)C1	ZINC000413898360	531421301	/nfs/dbraw/zinc/42/13/01/531421301.db2.gz	VXDWXVYNLDQPIM-LBPRGKRZSA-N	1	1	380.242	1.498	20	30		GDEDMO
COC(=O)[C@@H]1CN(C(=O)c2ccc(Br)cc2C#N)CC[N@@H+](C)C1	ZINC000413898360	531421308	/nfs/dbraw/zinc/42/13/08/531421308.db2.gz	VXDWXVYNLDQPIM-LBPRGKRZSA-N	1	1	380.242	1.498	20	30		GDEDMO
CN(C)C(=O)C[NH+]1CCC(NC(=O)c2cccc(C#N)c2Br)CC1	ZINC000448948005	531462274	/nfs/dbraw/zinc/46/22/74/531462274.db2.gz	BINBBICGJBKYBT-UHFFFAOYSA-N	1	1	393.285	1.603	20	30		GDEDMO
C[C@@H](CC[NH+]1CCOCC1)NC(=O)COc1ccc(C#N)c(Br)c1	ZINC000449859950	531479749	/nfs/dbraw/zinc/47/97/49/531479749.db2.gz	ZJWXVKWJTPUOOK-ZDUSSCGKSA-N	1	1	396.285	1.927	20	30		GDEDMO
COCC[N@H+]1CCC[C@@H]1CNC(=O)COc1cccc(Br)c1C#N	ZINC000449845005	531478216	/nfs/dbraw/zinc/47/82/16/531478216.db2.gz	YFPFRQCXQFFVFL-CYBMUJFWSA-N	1	1	396.285	1.927	20	30		GDEDMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)COc2cccc(Br)c2C#N)[C@@H](C)C1	ZINC000451037088	531536157	/nfs/dbraw/zinc/53/61/57/531536157.db2.gz	JFEPZUJJHIJIEV-QWHCGFSZSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H](O)C[N@H+]1CCN(C(=O)COc2cccc(Br)c2C#N)[C@@H](C)C1	ZINC000451037088	531536166	/nfs/dbraw/zinc/53/61/66/531536166.db2.gz	JFEPZUJJHIJIEV-QWHCGFSZSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[N@H+]1C[C@@H]2CCN(S(=O)(=O)c3cc(Br)c(C#N)cc3F)[C@@H]2C1	ZINC000590757849	531697914	/nfs/dbraw/zinc/69/79/14/531697914.db2.gz	KHOTXPQVNNHURW-TVQRCGJNSA-N	1	1	388.262	1.784	20	30		GDEDMO
C=CCOc1c(Cl)cc(C[NH2+]C2CN(S(=O)(=O)N(C)C)C2)cc1OC	ZINC000623795050	531825180	/nfs/dbraw/zinc/82/51/80/531825180.db2.gz	JXIMJNJTMKWGTN-UHFFFAOYSA-N	1	1	389.905	1.494	20	30		GDEDMO
CC[C@@H]1C[N@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000563633169	531859034	/nfs/dbraw/zinc/85/90/34/531859034.db2.gz	FVXAQZYZQRRJJJ-GFCCVEGCSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[C@@H]1C[N@@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000563633169	531859040	/nfs/dbraw/zinc/85/90/40/531859040.db2.gz	FVXAQZYZQRRJJJ-GFCCVEGCSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[C@H]1CC[N@@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419692092	531957073	/nfs/dbraw/zinc/95/70/73/531957073.db2.gz	FTFKWWDZPJOPOD-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@H]2C1	ZINC000332053645	532161218	/nfs/dbraw/zinc/16/12/18/532161218.db2.gz	NRNRRQBLUSOXTR-RISCZKNCSA-N	1	1	391.269	1.812	20	30		GDEDMO
N#CCCN(CCC#N)C(=O)C[NH2+][C@@H](CO)c1ccc(Br)c(F)c1	ZINC000429039116	532222100	/nfs/dbraw/zinc/22/21/00/532222100.db2.gz	YPVGMPRDWFGVLW-HNNXBMFYSA-N	1	1	397.248	1.867	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@@H]1CC[N@H+](CCOC)C1	ZINC000735419853	599613697	/nfs/dbraw/zinc/61/36/97/599613697.db2.gz	IYEWSNVHGFKNBE-QGZVFWFLSA-N	1	1	385.472	1.285	20	30		GDEDMO
N#Cc1ccc([C@@H](O)C[N@H+]2CCCN(c3ccccc3-c3nn[nH]n3)CC2)cc1	ZINC000822825381	606854486	/nfs/dbraw/zinc/85/44/86/606854486.db2.gz	CTVFDVDGGRJSHC-FQEVSTJZSA-N	1	1	389.463	1.984	20	30		GDEDMO
N#Cc1ccnc(N2CC[NH+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1[N+](=O)[O-]	ZINC000822842387	607163547	/nfs/dbraw/zinc/16/35/47/607163547.db2.gz	GHRVARMYKLWAGU-UHFFFAOYSA-N	1	1	391.395	1.364	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cccc(Br)c1	ZINC000916309376	660190939	/nfs/dbraw/zinc/19/09/39/660190939.db2.gz	ANQQOSVWQGMBHJ-UHFFFAOYSA-N	1	1	385.331	1.969	20	30		GDEDMO
CC[N@H+]1C[C@@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccc(C#N)s3)C2)[C@H]1C(C)C	ZINC000920301862	660269254	/nfs/dbraw/zinc/26/92/54/660269254.db2.gz	GTMCVCPLOYOEFG-MUIFIZLQSA-N	1	1	383.539	1.768	20	30		GDEDMO
C=CCN1CC[C@@H]([N@@H+](C)C[C@H](O)COc2ccc(Br)cc2)C1=O	ZINC000499938578	648096347	/nfs/dbraw/zinc/09/63/47/648096347.db2.gz	ZTYFXJPTGNFRBX-GOEBONIOSA-N	1	1	383.286	1.908	20	30		GDEDMO
C[NH+]1CCN(CC2(C)CCN(S(=O)(=O)c3ccsc3C#N)CC2)CC1	ZINC000593576072	652218936	/nfs/dbraw/zinc/21/89/36/652218936.db2.gz	MDKIMBOCYJNJNU-UHFFFAOYSA-N	1	1	382.555	1.658	20	30		GDEDMO
C[C@@H](O)C[N@H+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)[C@@H](C)C1	ZINC000593618185	652224946	/nfs/dbraw/zinc/22/49/46/652224946.db2.gz	HCNBYRXXWLNQBE-QWHCGFSZSA-N	1	1	380.286	1.777	20	30		GDEDMO
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	ZINC000594792769	652365463	/nfs/dbraw/zinc/36/54/63/652365463.db2.gz	BOUCJAWILQIPRF-UONOGXRCSA-N	1	1	377.491	1.521	20	30		GDEDMO
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	ZINC000594792769	652365465	/nfs/dbraw/zinc/36/54/65/652365465.db2.gz	BOUCJAWILQIPRF-UONOGXRCSA-N	1	1	377.491	1.521	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC[C@H]([N@H+]2CC[C@H](O)C2)C1	ZINC000599939033	652519238	/nfs/dbraw/zinc/51/92/38/652519238.db2.gz	FVAAJYIAQOHPBB-HOTGVXAUSA-N	1	1	378.270	1.531	20	30		GDEDMO
C#CCOc1cccc(Cl)c1C[NH2+]CCNS(=O)(=O)c1cccnc1	ZINC000778173108	654735560	/nfs/dbraw/zinc/73/55/60/654735560.db2.gz	DGOAJFWNRNUJEI-UHFFFAOYSA-N	1	1	379.869	1.815	20	30		GDEDMO
C#CCCN1CC[NH+](C[C@H](O)COc2cc(F)cc(Br)c2)CC1	ZINC000784345444	654883775	/nfs/dbraw/zinc/88/37/75/654883775.db2.gz	FJKCSVKQKSTFPP-INIZCTEOSA-N	1	1	385.277	1.969	20	30		GDEDMO
C#CCN1CCN(C(=O)C[NH2+][C@@](C)(CO)c2cc(Cl)cc(Cl)c2)CC1	ZINC000832304034	655026380	/nfs/dbraw/zinc/02/63/80/655026380.db2.gz	WPAPVHWJYXWZLT-SFHVURJKSA-N	1	1	384.307	1.568	20	30		GDEDMO
C#CCNS(=O)(=O)N1CC[NH+](CCn2ccc3cc(Cl)ccc32)CC1	ZINC000809968037	655144809	/nfs/dbraw/zinc/14/48/09/655144809.db2.gz	KUJYTJLTSNILLJ-UHFFFAOYSA-N	1	1	380.901	1.380	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cncc(Br)c1	ZINC000767366630	655290644	/nfs/dbraw/zinc/29/06/44/655290644.db2.gz	ICSFTJQYZBIVPQ-UHFFFAOYSA-N	1	1	386.319	1.364	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1	ZINC000818602717	655377169	/nfs/dbraw/zinc/37/71/69/655377169.db2.gz	ADTFBVVUSUZQBN-CQSZACIVSA-N	1	1	392.297	1.873	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@@H+](C)[C@H](C)C2)s1	ZINC000820242598	655406035	/nfs/dbraw/zinc/40/60/35/655406035.db2.gz	WBDBWKQRBYTRPZ-ZIAGYGMSSA-N	1	1	385.555	1.696	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)c(F)cc1OC	ZINC000849395209	655526860	/nfs/dbraw/zinc/52/68/60/655526860.db2.gz	RULWEUVGXVURBG-UHFFFAOYSA-N	1	1	393.278	1.830	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](C[C@@H](C)O)CC1	ZINC000865190356	655914316	/nfs/dbraw/zinc/91/43/16/655914316.db2.gz	ROILNWHPWAOVBY-ZIAGYGMSSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CC[N@H+](CCOC)C1	ZINC000865583329	655922384	/nfs/dbraw/zinc/92/23/84/655922384.db2.gz	ATXSWWQMEITVSJ-UONOGXRCSA-N	1	1	375.897	1.859	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H]3[C@H]2CCC[N@@H+]3C)s1	ZINC000874821460	656489240	/nfs/dbraw/zinc/48/92/40/656489240.db2.gz	PGUGHCAMIWKYKF-HUUCEWRRSA-N	1	1	383.539	1.450	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CSc2nnc(-c3cccs3)n2C)C1	ZINC000923586445	656572222	/nfs/dbraw/zinc/57/22/22/656572222.db2.gz	WSGSISAVCHKBHU-CYBMUJFWSA-N	1	1	375.523	1.850	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CSc2nnc(-c3cccs3)n2C)C1	ZINC000923586445	656572227	/nfs/dbraw/zinc/57/22/27/656572227.db2.gz	WSGSISAVCHKBHU-CYBMUJFWSA-N	1	1	375.523	1.850	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)C1	ZINC000923596927	656574393	/nfs/dbraw/zinc/57/43/93/656574393.db2.gz	KYDBTNFHCIFVAG-HNNXBMFYSA-N	1	1	383.901	1.222	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)C1	ZINC000923596927	656574396	/nfs/dbraw/zinc/57/43/96/656574396.db2.gz	KYDBTNFHCIFVAG-HNNXBMFYSA-N	1	1	383.901	1.222	20	30		GDEDMO
N#Cc1ccc(NC(=O)CC[N@H+]2CC[C@H]3CS(=O)(=O)C[C@H]3C2)cc1Cl	ZINC000879934848	656843368	/nfs/dbraw/zinc/84/33/68/656843368.db2.gz	YHUWSDTXTKYLSU-UONOGXRCSA-N	1	1	381.885	1.907	20	30		GDEDMO
C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@@H]1CC[N@H+]1C	ZINC000931874544	657136170	/nfs/dbraw/zinc/13/61/70/657136170.db2.gz	HPELMDSZOUVXEG-AWEZNQCLSA-N	1	1	398.276	1.923	20	30		GDEDMO
C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@@H]1CC[N@@H+]1C	ZINC000931874544	657136173	/nfs/dbraw/zinc/13/61/73/657136173.db2.gz	HPELMDSZOUVXEG-AWEZNQCLSA-N	1	1	398.276	1.923	20	30		GDEDMO
COCC[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1	ZINC000903576928	659347895	/nfs/dbraw/zinc/34/78/95/659347895.db2.gz	YMRMVNPRQXYOBZ-LBPRGKRZSA-N	1	1	377.388	1.576	20	30		GDEDMO
CN(CCC#N)C[C@H](O)C[NH2+]Cc1ccn(-c2ccc(Br)cc2)n1	ZINC000905478017	659457255	/nfs/dbraw/zinc/45/72/55/659457255.db2.gz	HBJDODQHIACLSF-QGZVFWFLSA-N	1	1	392.301	1.931	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2cc(Br)cn(C3CC3)c2=O)CC1	ZINC000906483663	659546638	/nfs/dbraw/zinc/54/66/38/659546638.db2.gz	MUIWRZNLXFLTJF-UHFFFAOYSA-N	1	1	378.270	1.727	20	30		GDEDMO
COc1nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cccn4)[N@H+]3C(C)C)C2)ncc1C#N	ZINC001164838418	720521199	/nfs/dbraw/zinc/52/11/99/720521199.db2.gz	QUJMLCKXOPSYEW-RYQLBKOJSA-N	1	1	381.484	1.931	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1C#N	ZINC001164866697	721090034	/nfs/dbraw/zinc/09/00/34/721090034.db2.gz	UQKHYIPDFNPBJX-GJZGRUSLSA-N	1	1	395.854	1.748	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1C#N	ZINC001164866697	721090035	/nfs/dbraw/zinc/09/00/35/721090035.db2.gz	UQKHYIPDFNPBJX-GJZGRUSLSA-N	1	1	395.854	1.748	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1	ZINC001164878404	721141879	/nfs/dbraw/zinc/14/18/79/721141879.db2.gz	QAQHWLMXPNJETG-OALUTQOASA-N	1	1	393.491	1.872	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4ncnc(Cl)c4C#N)C3)O2)CC1	ZINC001164891828	721393378	/nfs/dbraw/zinc/39/33/78/721393378.db2.gz	QKSFETULBDIWMT-BEFAXECRSA-N	1	1	390.919	1.767	20	30		GDEDMO
COc1nc(N2CC[C@@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)ncc1C#N	ZINC001164886808	721395189	/nfs/dbraw/zinc/39/51/89/721395189.db2.gz	GJOIYHRZLIWXPG-YLJYHZDGSA-N	1	1	386.500	1.122	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[C@H]2C[N@@H+](Cc3cccnc3)CCO[C@@H]2C1	ZINC001164983130	722111518	/nfs/dbraw/zinc/11/15/18/722111518.db2.gz	YJMGOEMNEUIXFD-QFBILLFUSA-N	1	1	394.435	1.984	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@@H]1CCC[N@@H+](Cc2ccccc2-c2nn[nH]n2)CC1	ZINC001573286397	946806714	/nfs/dbraw/zinc/80/67/14/946806714.db2.gz	ARZUQMJGGKKZTK-DOTOQJQBSA-N	1	1	382.468	1.376	20	30		GDEDMO
C=C(C)CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001573293659	946964895	/nfs/dbraw/zinc/96/48/95/946964895.db2.gz	FNUVFOFNKVTTML-ZDRJDWQYSA-N	1	1	381.484	1.943	20	30		GDEDMO
C=C(Cl)C[NH+]1CCC(C2(NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)CC2)CC1	ZINC001573294602	946991607	/nfs/dbraw/zinc/99/16/07/946991607.db2.gz	DMDYGLDWJNSDBL-UHFFFAOYSA-N	1	1	375.864	1.922	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573567199	947038947	/nfs/dbraw/zinc/03/89/47/947038947.db2.gz	JZJUZXJUCQNTIK-WQVCFCJDSA-N	1	1	383.431	1.731	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CCC[C@@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573309908	947213373	/nfs/dbraw/zinc/21/33/73/947213373.db2.gz	PRMPFUIASDHTKJ-ACJLOTCBSA-N	1	1	390.513	1.678	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)C#CC2CC2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575866539	949415479	/nfs/dbraw/zinc/41/54/79/949415479.db2.gz	GPEHOWUQNZRPAH-ACJLOTCBSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)C#CC2CC2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575866539	949415487	/nfs/dbraw/zinc/41/54/87/949415487.db2.gz	GPEHOWUQNZRPAH-ACJLOTCBSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@H+]1Cc1cccc(C#N)c1	ZINC001575891914	950038816	/nfs/dbraw/zinc/03/88/16/950038816.db2.gz	PHFGAIJBXBMJCL-CJNGLKHVSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001574996038	950521290	/nfs/dbraw/zinc/52/12/90/950521290.db2.gz	KBKPUVDAIXJYFL-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@@H]2CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)[nH]1	ZINC001571155296	952694649	/nfs/dbraw/zinc/69/46/49/952694649.db2.gz	NFCNXUAWYSHWRD-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)[nH]1	ZINC001571155296	952694652	/nfs/dbraw/zinc/69/46/52/952694652.db2.gz	NFCNXUAWYSHWRD-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1cc(Br)cc(S(=O)(=O)N2CCC[N@@H+](CCO)CC2)c1	ZINC000158727015	530535539	/nfs/dbraw/zinc/53/55/39/530535539.db2.gz	BSVDOFWQVFGITL-UHFFFAOYSA-N	1	1	388.287	1.009	20	30		GDEDMO
N#Cc1cc(Br)cc(S(=O)(=O)N2CCC[N@H+](CCO)CC2)c1	ZINC000158727015	530535542	/nfs/dbraw/zinc/53/55/42/530535542.db2.gz	BSVDOFWQVFGITL-UHFFFAOYSA-N	1	1	388.287	1.009	20	30		GDEDMO
CS(=O)(=O)N[C@@H]1CC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1	ZINC000116889789	530908732	/nfs/dbraw/zinc/90/87/32/530908732.db2.gz	AJJSQPQWBMSKKJ-LLVKDONJSA-N	1	1	382.511	1.061	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)cc1OCC	ZINC000293512325	531426426	/nfs/dbraw/zinc/42/64/26/531426426.db2.gz	YEAFDJIKAUYKHA-UHFFFAOYSA-N	1	1	396.285	1.858	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)[C@@H](C)C1	ZINC000293730269	531440435	/nfs/dbraw/zinc/44/04/35/531440435.db2.gz	OISVDMUJRKZNFY-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)[C@@H](C)C1	ZINC000293730269	531440438	/nfs/dbraw/zinc/44/04/38/531440438.db2.gz	OISVDMUJRKZNFY-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
CNS(=O)(=O)C1CC[NH+](CC#Cc2ccc(OC(F)(F)F)cc2)CC1	ZINC000269458741	531673892	/nfs/dbraw/zinc/67/38/92/531673892.db2.gz	GLPLQKZUXJYRGM-UHFFFAOYSA-N	1	1	376.400	1.950	20	30		GDEDMO
Cc1cc(NC[C@]2(O)CCSC2)c(C#N)c(NC[C@@]2(O)CCSC2)[nH+]1	ZINC000596149208	531909590	/nfs/dbraw/zinc/90/95/90/531909590.db2.gz	RIHDGXOBFMTTJJ-SJORKVTESA-N	1	1	380.539	1.822	20	30		GDEDMO
Cc1cc(NCC2([S@@](C)=O)CC2)c(C#N)c(NCC2([S@@](C)=O)CC2)[nH+]1	ZINC000596223758	531913846	/nfs/dbraw/zinc/91/38/46/531913846.db2.gz	VPEACPBRXMPHSU-DQEYMECFSA-N	1	1	380.539	1.908	20	30		GDEDMO
C=CCCn1cc(C[NH2+]CCNC(=O)c2ccc(Br)cn2)nn1	ZINC000657562563	532008627	/nfs/dbraw/zinc/00/86/27/532008627.db2.gz	DILAOLBAARFRBF-UHFFFAOYSA-N	1	1	379.262	1.531	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1	ZINC000332053643	532161558	/nfs/dbraw/zinc/16/15/58/532161558.db2.gz	NRNRRQBLUSOXTR-BXUZGUMPSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[N@H+]1CC[C@H]2OCCN(C(=O)COc3cccc(Br)c3C#N)[C@@H]2C1	ZINC000333036662	532216650	/nfs/dbraw/zinc/21/66/50/532216650.db2.gz	DGEGXXUHCQHQJS-GDBMZVCRSA-N	1	1	394.269	1.631	20	30		GDEDMO
CCN(C[C@H](C)C#N)C(=O)C[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000736512914	598764946	/nfs/dbraw/zinc/76/49/46/598764946.db2.gz	MJIRIFAXKQZZTQ-OAHLLOKOSA-N	1	1	397.483	1.718	20	30		GDEDMO
C#CCNC(=O)C1CCN(c2c(-c3nn[nH]n3)c[nH+]c3c(C)cc(C)cc32)CC1	ZINC000819702022	599505755	/nfs/dbraw/zinc/50/57/55/599505755.db2.gz	RPBADEPOCNYJBM-UHFFFAOYSA-N	1	1	389.463	1.998	20	30		GDEDMO
C#Cc1cccc(NC(=O)C[N@@H+](C)Cc2ccc(OC)c(-c3nn[nH]n3)c2)c1	ZINC000823861510	607485279	/nfs/dbraw/zinc/48/52/79/607485279.db2.gz	KZZGWWGZODKBTL-UHFFFAOYSA-N	1	1	376.420	1.927	20	30		GDEDMO
C#Cc1cccc(NC(=O)C[N@H+](C)Cc2ccc(OC)c(-c3nn[nH]n3)c2)c1	ZINC000823861510	607485281	/nfs/dbraw/zinc/48/52/81/607485281.db2.gz	KZZGWWGZODKBTL-UHFFFAOYSA-N	1	1	376.420	1.927	20	30		GDEDMO
CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC=C(c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000825399586	608461720	/nfs/dbraw/zinc/46/17/20/608461720.db2.gz	YOIKREGMHVRHLL-HNNXBMFYSA-N	1	1	379.468	1.964	20	30		GDEDMO
CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC=C(c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000825399586	608461721	/nfs/dbraw/zinc/46/17/21/608461721.db2.gz	YOIKREGMHVRHLL-HNNXBMFYSA-N	1	1	379.468	1.964	20	30		GDEDMO
CS(=O)(=O)N1CC[C@H](C[NH+]2CCN(c3ccc(C#N)cc3Cl)CC2)C1	ZINC000554844671	650682501	/nfs/dbraw/zinc/68/25/01/650682501.db2.gz	ZHYWTGJHBFOKGE-OAHLLOKOSA-N	1	1	382.917	1.615	20	30		GDEDMO
C=C(Br)C[NH2+]Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1	ZINC000105454029	644609398	/nfs/dbraw/zinc/60/93/98/644609398.db2.gz	SXGADYJTTSMJMF-UHFFFAOYSA-N	1	1	399.285	1.931	20	30		GDEDMO
C[C@H]1CN(C(=[NH2+])NCc2nc(-c3ccc(Br)cc3)n[nH]2)CCO1	ZINC000262433844	645131003	/nfs/dbraw/zinc/13/10/03/645131003.db2.gz	FSEAILKVXRTJCT-JTQLQIEISA-N	1	1	379.262	1.770	20	30		GDEDMO
C[C@H]1CN(C(=[NH2+])NCc2n[nH]c(-c3ccc(Br)cc3)n2)CCO1	ZINC000262433844	645131008	/nfs/dbraw/zinc/13/10/08/645131008.db2.gz	FSEAILKVXRTJCT-JTQLQIEISA-N	1	1	379.262	1.770	20	30		GDEDMO
C#CCCS(=O)(=O)Oc1ccc(Cl)cc1C(=O)N1CC[NH+](CC)CC1	ZINC000288199203	645194976	/nfs/dbraw/zinc/19/49/76/645194976.db2.gz	CDNCNWOSSSNLSB-UHFFFAOYSA-N	1	1	384.885	1.850	20	30		GDEDMO
O=C(NC[C@@H]1CCC[N@H+](Cc2cccs2)C1)N1CCCS(=O)(=O)CC1	ZINC000328981388	645291994	/nfs/dbraw/zinc/29/19/94/645291994.db2.gz	DPXOBDZQIRPNNN-HNNXBMFYSA-N	1	1	385.555	1.995	20	30		GDEDMO
O=C(NC[C@@H]1CCC[N@@H+](Cc2cccs2)C1)N1CCCS(=O)(=O)CC1	ZINC000328981388	645291997	/nfs/dbraw/zinc/29/19/97/645291997.db2.gz	DPXOBDZQIRPNNN-HNNXBMFYSA-N	1	1	385.555	1.995	20	30		GDEDMO
CC(C)CS(=O)(=O)N1CCC(NC(=O)C[N@@H+](C)[C@@H]2CCSC2)CC1	ZINC000329342937	645307900	/nfs/dbraw/zinc/30/79/00/645307900.db2.gz	CBJCHXPWOWNFAX-OAHLLOKOSA-N	1	1	377.576	1.830	20	30		GDEDMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1	ZINC000330870608	645430652	/nfs/dbraw/zinc/43/06/52/645430652.db2.gz	QVODJHLHPBHWNU-GFCCVEGCSA-N	1	1	389.909	1.283	20	30		GDEDMO
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)NC1CCC(S(C)(=O)=O)CC1	ZINC000331214755	645481998	/nfs/dbraw/zinc/48/19/98/645481998.db2.gz	NIESTGZGLGBNBU-UHFFFAOYSA-N	1	1	375.535	1.299	20	30		GDEDMO
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)NC1CCC(S(C)(=O)=O)CC1	ZINC000331214755	645482004	/nfs/dbraw/zinc/48/20/04/645482004.db2.gz	NIESTGZGLGBNBU-UHFFFAOYSA-N	1	1	375.535	1.299	20	30		GDEDMO
C[N@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3cc(C#N)ccc3Cl)CC2)C1	ZINC000372329202	645804377	/nfs/dbraw/zinc/80/43/77/645804377.db2.gz	FWJZMQBTXWWPTH-OAHLLOKOSA-N	1	1	382.917	1.612	20	30		GDEDMO
C[C@@H]1C[N@H+](CCO)[C@H](C)CN1C(=O)COc1cccc(Br)c1C#N	ZINC000416306828	645902314	/nfs/dbraw/zinc/90/23/14/645902314.db2.gz	KDJQTLRIFUJLKY-CHWSQXEVSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)[C@H](C)CN1C(=O)COc1cccc(Br)c1C#N	ZINC000416306828	645902317	/nfs/dbraw/zinc/90/23/17/645902317.db2.gz	KDJQTLRIFUJLKY-CHWSQXEVSA-N	1	1	396.285	1.613	20	30		GDEDMO
CC(C)[C@@H]1[N@@H+](C)C[C@]12C[C@@H](O)[C@H](NS(=O)(=O)Cc1csc(C#N)c1)C2	ZINC000920274340	660268431	/nfs/dbraw/zinc/26/84/31/660268431.db2.gz	NECNIWXMCGWWLI-NCOADZHNSA-N	1	1	383.539	1.519	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cccc(Br)c2C#N)CC1	ZINC000921437946	660300368	/nfs/dbraw/zinc/30/03/68/660300368.db2.gz	LKBNNYKEHBIASJ-UHFFFAOYSA-N	1	1	382.283	1.697	20	30		GDEDMO
C[C@H]1C[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@H+]1C	ZINC000499037203	648073359	/nfs/dbraw/zinc/07/33/59/648073359.db2.gz	QJCGMWTWQKGTJC-GXFFZTMASA-N	1	1	379.258	1.858	20	30		GDEDMO
C[C@@H]1[C@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000516098755	648512980	/nfs/dbraw/zinc/51/29/80/648512980.db2.gz	SKOPPBQJZAKLFB-WDEREUQCSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000516098755	648512986	/nfs/dbraw/zinc/51/29/86/648512986.db2.gz	SKOPPBQJZAKLFB-WDEREUQCSA-N	1	1	379.258	1.810	20	30		GDEDMO
CSC[C@](C)(O)CNc1cc(C)[nH+]c(NC[C@](C)(O)CSC)c1C#N	ZINC000589114356	652108608	/nfs/dbraw/zinc/10/86/08/652108608.db2.gz	XYHUPODXJYQDMV-SJORKVTESA-N	1	1	384.571	2.314	20	30		GDEDMO
CC[N@@H+](C)C[C@H](O)CN1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	ZINC000593969178	652265162	/nfs/dbraw/zinc/26/51/62/652265162.db2.gz	WQTONTHCRVAENS-ZWKOTPCHSA-N	1	1	395.345	1.944	20	30		GDEDMO
COc1cc(C=NN2CC[NH+](C)CC2)cc(I)c1OC	ZINC000744997518	654740378	/nfs/dbraw/zinc/74/03/78/654740378.db2.gz	QZRUBKXLGQDEIZ-UHFFFAOYSA-N	1	1	389.237	1.890	20	30		GDEDMO
C#CCSCCNC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000786335924	654937539	/nfs/dbraw/zinc/93/75/39/654937539.db2.gz	SNXPXZZKOPTZTK-UHFFFAOYSA-N	1	1	398.326	1.932	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N[C@H](CO)c1ccc(Br)c(F)c1	ZINC000836491425	655145625	/nfs/dbraw/zinc/14/56/25/655145625.db2.gz	RNIDHJXLTIHVSG-OAHLLOKOSA-N	1	1	386.265	1.876	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1	ZINC000815082318	655285952	/nfs/dbraw/zinc/28/59/52/655285952.db2.gz	KPWNRCNYKNNEQB-UHFFFAOYSA-N	1	1	398.428	1.214	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3CC[C@@H](C2)[N@H+]3C)s1	ZINC000820464320	655410192	/nfs/dbraw/zinc/41/01/92/655410192.db2.gz	ZDVINQQHGKKZFO-KGLIPLIRSA-N	1	1	383.539	1.450	20	30		GDEDMO
C[C@H](C#N)OCC[NH+]1CCC(n2nncc2I)CC1	ZINC000852532857	655617462	/nfs/dbraw/zinc/61/74/62/655617462.db2.gz	RDRGLNKPHLXAMJ-SNVBAGLBSA-N	1	1	375.214	1.448	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000867549418	656082022	/nfs/dbraw/zinc/08/20/22/656082022.db2.gz	MVRVDMCLIPQGIV-UONOGXRCSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000867549418	656082026	/nfs/dbraw/zinc/08/20/26/656082026.db2.gz	MVRVDMCLIPQGIV-UONOGXRCSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@H+]3CCCC[C@H]23)s1	ZINC000874050506	656439256	/nfs/dbraw/zinc/43/92/56/656439256.db2.gz	RIOPWWKANITCDK-LSDHHAIUSA-N	1	1	383.539	1.498	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000923594353	656573833	/nfs/dbraw/zinc/57/38/33/656573833.db2.gz	JHPSBUXFZOLKPW-HNNXBMFYSA-N	1	1	383.901	1.174	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000923594353	656573855	/nfs/dbraw/zinc/57/38/55/656573855.db2.gz	JHPSBUXFZOLKPW-HNNXBMFYSA-N	1	1	383.901	1.174	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)C(=O)N[C@H]1CCC[N@@H+]2CCSC[C@@H]12	ZINC000931816546	657129866	/nfs/dbraw/zinc/12/98/66/657129866.db2.gz	MUVIEWIZLZDCJJ-HOTGVXAUSA-N	1	1	379.551	1.959	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)C(=O)N[C@H]1CCC[N@H+]2CCSC[C@@H]12	ZINC000931816546	657129871	/nfs/dbraw/zinc/12/98/71/657129871.db2.gz	MUVIEWIZLZDCJJ-HOTGVXAUSA-N	1	1	379.551	1.959	20	30		GDEDMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@@H](C)C1	ZINC000883103458	657271292	/nfs/dbraw/zinc/27/12/92/657271292.db2.gz	VEAATGYXMVGXMJ-WDEREUQCSA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@@H](O)C[N@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@@H](C)C1	ZINC000883103458	657271295	/nfs/dbraw/zinc/27/12/95/657271295.db2.gz	VEAATGYXMVGXMJ-WDEREUQCSA-N	1	1	382.262	1.635	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](Nc2cccc(OC(F)(F)F)c2S(N)(=O)=O)C1	ZINC000884610180	657367141	/nfs/dbraw/zinc/36/71/41/657367141.db2.gz	GDASMWLXOJEADH-NSHDSACASA-N	1	1	377.388	1.742	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](Nc2cccc(OC(F)(F)F)c2S(N)(=O)=O)C1	ZINC000884610180	657367143	/nfs/dbraw/zinc/36/71/43/657367143.db2.gz	GDASMWLXOJEADH-NSHDSACASA-N	1	1	377.388	1.742	20	30		GDEDMO
COC[C@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1ncc(C#N)cc1C(=O)OC)C2	ZINC001164818817	720191678	/nfs/dbraw/zinc/19/16/78/720191678.db2.gz	UXOFEHRLGINRCM-DYESRHJHSA-N	1	1	384.480	1.925	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1C#N	ZINC001164736802	720699969	/nfs/dbraw/zinc/69/99/69/720699969.db2.gz	BIVPGXMFZJJFRW-NWDGAFQWSA-N	1	1	382.815	1.005	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1C#N	ZINC001164736802	720699973	/nfs/dbraw/zinc/69/99/73/720699973.db2.gz	BIVPGXMFZJJFRW-NWDGAFQWSA-N	1	1	382.815	1.005	20	30		GDEDMO
Cn1cc(C[N@H+]2CC[C@H]3CN(c4nc(C#N)c(C#N)nc4Cl)C[C@H]3C2)cn1	ZINC001164762501	721135333	/nfs/dbraw/zinc/13/53/33/721135333.db2.gz	CRIKIQZDOWCJJE-UONOGXRCSA-N	1	1	382.859	1.565	20	30		GDEDMO
COC(=O)c1cc(C#N)cnc1N1C[C@@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@@H]2C1	ZINC001164764646	721233396	/nfs/dbraw/zinc/23/33/96/721233396.db2.gz	PJBJVGBTVZYDAM-DLBZAZTESA-N	1	1	380.452	1.432	20	30		GDEDMO
C[N@H+](Cc1cccnc1)[C@@H]1CN(c2cnc(C#N)c(C#N)n2)[C@H]2CCCO[C@H]12	ZINC001164805036	721581320	/nfs/dbraw/zinc/58/13/20/721581320.db2.gz	KDLOPOAHGYBSMA-NSHGMRRFSA-N	1	1	375.436	1.483	20	30		GDEDMO
C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2cnc(C#N)c(C#N)n2)[C@H]2CCCO[C@H]12	ZINC001164805036	721581321	/nfs/dbraw/zinc/58/13/21/721581321.db2.gz	KDLOPOAHGYBSMA-NSHGMRRFSA-N	1	1	375.436	1.483	20	30		GDEDMO
N#Cc1ccc([N+](=O)[O-])c(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)n1	ZINC001164982151	722116178	/nfs/dbraw/zinc/11/61/78/722116178.db2.gz	WCGSPECUSVUBID-LPHOPBHVSA-N	1	1	394.435	1.984	20	30		GDEDMO
N#Cc1ncc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)nc1C#N	ZINC001164972657	722146025	/nfs/dbraw/zinc/14/60/25/722146025.db2.gz	AGFBUOLRHPAWHV-LPHOPBHVSA-N	1	1	375.436	1.342	20	30		GDEDMO
N#Cc1cc(C(=O)NC[C@@H]2CCCC[N@H+]2Cc2cccc(-c3nn[nH]n3)c2)c[nH]1	ZINC001571299426	946251791	/nfs/dbraw/zinc/25/17/91/946251791.db2.gz	QXAIAQZFNRNNRK-SFHVURJKSA-N	1	1	390.451	1.851	20	30		GDEDMO
C[N@H+](Cc1ccccc1C#N)[C@@H]1CCCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571299808	946261755	/nfs/dbraw/zinc/26/17/55/946261755.db2.gz	VILUCTOCLYUHBT-QGZVFWFLSA-N	1	1	390.451	1.803	20	30		GDEDMO
C[N@@H+](Cc1ccccc1C#N)[C@@H]1CCCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571299808	946261765	/nfs/dbraw/zinc/26/17/65/946261765.db2.gz	VILUCTOCLYUHBT-QGZVFWFLSA-N	1	1	390.451	1.803	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2	ZINC001573565996	947018540	/nfs/dbraw/zinc/01/85/40/947018540.db2.gz	YTRWOGAACSXMHY-FOIQADDNSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H]1CN(c2nccnc2-c2nn[nH]n2)CC[N@H+]1Cc1ccc(CC#N)cc1	ZINC000825000033	947033259	/nfs/dbraw/zinc/03/32/59/947033259.db2.gz	MUUWILMJGQLMID-AWEZNQCLSA-N	1	1	375.440	1.433	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)C1	ZINC001573568204	947069744	/nfs/dbraw/zinc/06/97/44/947069744.db2.gz	ZFSKZPBCBVWAII-BFUOFWGJSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@]2(C)C[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@]2(C)C1	ZINC001573569889	947078659	/nfs/dbraw/zinc/07/86/59/947078659.db2.gz	HAMBYHCHULWAFX-UYHISHBKSA-N	1	1	385.497	1.758	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@@]1(C)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573575890	947144949	/nfs/dbraw/zinc/14/49/49/947144949.db2.gz	BLPJKZZZOZYVRU-BFUOFWGJSA-N	1	1	385.447	1.884	20	30		GDEDMO
C[C@@H](C#N)C(=O)NCCC1=CC[N@@H+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1	ZINC001573581976	947186979	/nfs/dbraw/zinc/18/69/79/947186979.db2.gz	BDKABEVZYPEJKJ-ZDUSSCGKSA-N	1	1	383.431	1.804	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@H]1CCC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573309550	947203907	/nfs/dbraw/zinc/20/39/07/947203907.db2.gz	KLALCJPOUYVLFO-LIRRHRJNSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573309550	947203915	/nfs/dbraw/zinc/20/39/15/947203915.db2.gz	KLALCJPOUYVLFO-LIRRHRJNSA-N	1	1	388.447	1.414	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCC1(F)F	ZINC001573584591	947226354	/nfs/dbraw/zinc/22/63/54/947226354.db2.gz	YWLZIBGFFNCDPN-DOMZBBRYSA-N	1	1	389.410	1.600	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)C2	ZINC001573585742	947269263	/nfs/dbraw/zinc/26/92/63/947269263.db2.gz	IMZOUEHSJQHYEF-UHYGZKCKSA-N	1	1	383.431	1.636	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@@H+]1CC#Cc1ccccc1	ZINC001575891033	949979640	/nfs/dbraw/zinc/97/96/40/949979640.db2.gz	DGXKRQPANDNZRU-RDJZCZTQSA-N	1	1	389.463	1.829	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@H+]1CC#Cc1ccccc1	ZINC001575891033	949979653	/nfs/dbraw/zinc/97/96/53/949979653.db2.gz	DGXKRQPANDNZRU-RDJZCZTQSA-N	1	1	389.463	1.829	20	30		GDEDMO
C[C@@H](C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1c[nH]c(C#N)c1	ZINC001574771972	950952424	/nfs/dbraw/zinc/95/24/24/950952424.db2.gz	NURNRCDTIYYXOW-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1c[nH]c(C#N)c1	ZINC001574771972	950952440	/nfs/dbraw/zinc/95/24/40/950952440.db2.gz	NURNRCDTIYYXOW-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](C[N@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001574772655	950973375	/nfs/dbraw/zinc/97/33/75/950973375.db2.gz	TYGYGFVYTRQWPX-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](C[N@@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001574772655	950973392	/nfs/dbraw/zinc/97/33/92/950973392.db2.gz	TYGYGFVYTRQWPX-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)CC1	ZINC000160121981	530548800	/nfs/dbraw/zinc/54/88/00/530548800.db2.gz	QPGFZTQEQXTPFT-OAHLLOKOSA-N	1	1	381.523	1.069	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)C[C@](O)(c2nc(C)cs2)C(F)(F)F)CC1	ZINC000057557360	530726663	/nfs/dbraw/zinc/72/66/63/530726663.db2.gz	OHLSCPQKZUOBNN-HNNXBMFYSA-N	1	1	375.416	1.759	20	30		GDEDMO
N#Cc1ccc(Br)c(C[N@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c1	ZINC000191788128	530955063	/nfs/dbraw/zinc/95/50/63/530955063.db2.gz	FUOOSHIXNYUBHM-GFCCVEGCSA-N	1	1	387.303	1.326	20	30		GDEDMO
N#Cc1ccc(Br)c(C[N@@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c1	ZINC000191788128	530955066	/nfs/dbraw/zinc/95/50/66/530955066.db2.gz	FUOOSHIXNYUBHM-GFCCVEGCSA-N	1	1	387.303	1.326	20	30		GDEDMO
NS(=O)(=O)CC1CC[NH+](CC#Cc2ccc(OC(F)(F)F)cc2)CC1	ZINC000129957366	531056310	/nfs/dbraw/zinc/05/63/10/531056310.db2.gz	ILROBADPXJMQLI-UHFFFAOYSA-N	1	1	376.400	1.937	20	30		GDEDMO
CN(C)c1[nH+]cc(CNS(=O)(=O)c2ccc(C#N)c(Br)c2)n1C	ZINC000278617964	531373851	/nfs/dbraw/zinc/37/38/51/531373851.db2.gz	CAYFBEBNCUMRPY-UHFFFAOYSA-N	1	1	398.286	1.599	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(F)c(Br)cc1F	ZINC000293455522	531422377	/nfs/dbraw/zinc/42/23/77/531422377.db2.gz	SXABDVHFDBTUNN-UHFFFAOYSA-N	1	1	388.212	1.737	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(OCC)c(Br)c1	ZINC000293465474	531423510	/nfs/dbraw/zinc/42/35/10/531423510.db2.gz	UKNDIUBAJSJXDJ-UHFFFAOYSA-N	1	1	396.285	1.858	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)CN(C)C(=O)c1ccc(Br)s1	ZINC000294103037	531462424	/nfs/dbraw/zinc/46/24/24/531462424.db2.gz	YJNXXUUUYZPIIF-UHFFFAOYSA-N	1	1	386.315	1.654	20	30		GDEDMO
COCCC[N@@H+](C)CCNC(=O)COc1ccc(C#N)c(Br)c1	ZINC000449946419	531482308	/nfs/dbraw/zinc/48/23/08/531482308.db2.gz	XBLXRJAVYFCQOK-UHFFFAOYSA-N	1	1	384.274	1.784	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)C[C@@H](O)c1ccccc1Br	ZINC000295377494	531569768	/nfs/dbraw/zinc/56/97/68/531569768.db2.gz	QHENWQIVZIWHNY-BXUZGUMPSA-N	1	1	384.274	1.815	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@@H](O)c1ccccc1Br	ZINC000295377494	531569776	/nfs/dbraw/zinc/56/97/76/531569776.db2.gz	QHENWQIVZIWHNY-BXUZGUMPSA-N	1	1	384.274	1.815	20	30		GDEDMO
C[NH+]1CCN(C(=O)C2CCN(c3ncc(Br)cc3C#N)CC2)CC1	ZINC000296675437	531712595	/nfs/dbraw/zinc/71/25/95/531712595.db2.gz	ZXQHVWKDUMUTTF-UHFFFAOYSA-N	1	1	392.301	1.706	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1cccc(C#N)c1Br)[C@@H]1C[N@H+](C)CCO1	ZINC000591412730	531721824	/nfs/dbraw/zinc/72/18/24/531721824.db2.gz	KBLSBHBFJOQQJA-MFKMUULPSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1cccc(C#N)c1Br)[C@@H]1C[N@@H+](C)CCO1	ZINC000591412730	531721832	/nfs/dbraw/zinc/72/18/32/531721832.db2.gz	KBLSBHBFJOQQJA-MFKMUULPSA-N	1	1	395.257	1.095	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N[C@H]2CCC[N@H+](C)C2)ccc(Br)c1C#N	ZINC000591872374	531742835	/nfs/dbraw/zinc/74/28/35/531742835.db2.gz	DJSQTSRDIYHNTN-NSHDSACASA-N	1	1	379.258	1.778	20	30		GDEDMO
C[N@H+]1C[C@@H]2CCN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)[C@@H]2C1	ZINC000592802356	531801234	/nfs/dbraw/zinc/80/12/34/531801234.db2.gz	XNKWTIFKNROWIS-YVEFUNNKSA-N	1	1	389.297	1.919	20	30		GDEDMO
C[NH+]1CCN([C@H](CNS(=O)(=O)c2ccsc2C#N)c2cccs2)CC1	ZINC000593537076	531840862	/nfs/dbraw/zinc/84/08/62/531840862.db2.gz	JJFUBILCAXNHAJ-CYBMUJFWSA-N	1	1	396.563	1.948	20	30		GDEDMO
CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419694197	531957818	/nfs/dbraw/zinc/95/78/18/531957818.db2.gz	JCILLXMFFIEUMA-LBPRGKRZSA-N	1	1	379.258	1.860	20	30		GDEDMO
CC[N@@H+](CCNC(=O)C(=O)Nc1cccc(C#N)c1Br)C1CC1	ZINC000419691359	531956025	/nfs/dbraw/zinc/95/60/25/531956025.db2.gz	FRKAZQUVUKVQSK-UHFFFAOYSA-N	1	1	379.258	1.860	20	30		GDEDMO
N#CCCC[C@H]([NH3+])C(=O)NCc1n[nH]c(-c2ccc(Br)cc2)n1	ZINC000424115963	532084068	/nfs/dbraw/zinc/08/40/68/532084068.db2.gz	WHCMRGHJGFHJCY-LBPRGKRZSA-N	1	1	377.246	1.872	20	30		GDEDMO
N#CCCC[C@H]([NH3+])C(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1	ZINC000424115963	532084071	/nfs/dbraw/zinc/08/40/71/532084071.db2.gz	WHCMRGHJGFHJCY-LBPRGKRZSA-N	1	1	377.246	1.872	20	30		GDEDMO
C[N@H+]1CCN(CCNC(=O)Nc2nnc(CC(F)(F)F)s2)CC1(C)C	ZINC000331263060	532141640	/nfs/dbraw/zinc/14/16/40/532141640.db2.gz	FGROONRMCYSDFF-UHFFFAOYSA-N	1	1	380.440	1.995	20	30		GDEDMO
C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000332550911	532194205	/nfs/dbraw/zinc/19/42/05/532194205.db2.gz	JQSWBDVFXNBJDJ-DGCLKSJQSA-N	1	1	391.269	1.954	20	30		GDEDMO
CN(CC[N@@H+](C)C1CC1)C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000287602262	532226668	/nfs/dbraw/zinc/22/66/68/532226668.db2.gz	DGUXXERDAWJJIZ-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@H]1C(=O)N1CCSCC1	ZINC000377617924	532266144	/nfs/dbraw/zinc/26/61/44/532266144.db2.gz	GMYDHPPWLYYWBD-AWEZNQCLSA-N	1	1	378.523	1.988	20	30		GDEDMO
Cn1cc(C#N)cc1C(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822665061	606276253	/nfs/dbraw/zinc/27/62/53/606276253.db2.gz	HQGJWQZJTFXPGR-UHFFFAOYSA-N	1	1	390.451	1.425	20	30		GDEDMO
N#Cc1cccnc1N1CC[NH+](CCCOc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000822842403	606884192	/nfs/dbraw/zinc/88/41/92/606884192.db2.gz	HBPDSZSTMUUSBQ-UHFFFAOYSA-N	1	1	390.451	1.724	20	30		GDEDMO
N#Cc1ccnc(N2CC[NH+](CCCOc3cccc(-c4nn[nH]n4)c3)CC2)c1	ZINC000822842374	606885269	/nfs/dbraw/zinc/88/52/69/606885269.db2.gz	FQMVBCTVKWWQIZ-UHFFFAOYSA-N	1	1	390.451	1.724	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCC[NH+]2CCC(O)CC2)cc1Br	ZINC000295394790	645209731	/nfs/dbraw/zinc/20/97/31/645209731.db2.gz	RWBIPHJSOBKOBQ-UHFFFAOYSA-N	1	1	388.287	1.056	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)N[C@@H]1CCC[N@H+](CCCO)C1	ZINC000452388018	647321998	/nfs/dbraw/zinc/32/19/98/647321998.db2.gz	VTGVFDCPUCWTFM-CYBMUJFWSA-N	1	1	396.285	1.663	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)[C@H](C)C1	ZINC000507352412	648241560	/nfs/dbraw/zinc/24/15/60/648241560.db2.gz	AXUAEOWTEGHXFM-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)[C@H](C)C1	ZINC000507352412	648241562	/nfs/dbraw/zinc/24/15/62/648241562.db2.gz	AXUAEOWTEGHXFM-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
COCC[N@H+]1CCC[C@@H](NC(=O)COc2cccc(Br)c2C#N)C1	ZINC000590666587	652138555	/nfs/dbraw/zinc/13/85/55/652138555.db2.gz	VVLLGYUXQRCYNL-CYBMUJFWSA-N	1	1	396.285	1.927	20	30		GDEDMO
C[C@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)Cc1ccc(Br)cc1C#N	ZINC000593743772	652246176	/nfs/dbraw/zinc/24/61/76/652246176.db2.gz	DTKAKPRJGLYIHK-STQMWFEESA-N	1	1	380.286	1.777	20	30		GDEDMO
N#Cc1ccc(OCC(=O)N2CC[C@@H]([N@H+]3CC[C@@H](O)C3)C2)cc1Br	ZINC000599938455	652519212	/nfs/dbraw/zinc/51/92/12/652519212.db2.gz	AVRAFNIWSCFQLH-ZIAGYGMSSA-N	1	1	394.269	1.367	20	30		GDEDMO
COCC[N@@H+](C)CCN1C[C@H](Nc2cc(C#N)c(Br)cn2)CC1=O	ZINC000603396993	652710356	/nfs/dbraw/zinc/71/03/56/652710356.db2.gz	MXOBMMVFFVDXFS-CYBMUJFWSA-N	1	1	396.289	1.307	20	30		GDEDMO
O=[N+]([O-])c1ccc(Cl)cc1C=NNC(=S)NCCC[NH+]1CCOCC1	ZINC000739401784	654662063	/nfs/dbraw/zinc/66/20/63/654662063.db2.gz	XCOJNKKBCPNKMF-UHFFFAOYSA-N	1	1	385.877	1.769	20	30		GDEDMO
C=CCNC(=O)CN1CC[NH+](C[C@H](O)c2ccc(Br)cc2)CC1	ZINC000728912777	654896725	/nfs/dbraw/zinc/89/67/25/654896725.db2.gz	XFXQRLUFZIZWTJ-INIZCTEOSA-N	1	1	382.302	1.402	20	30		GDEDMO
CNC(=O)[C@@H](C)Oc1ccc(Br)cc1C=NNC1=[NH+]C[C@H](C)N1	ZINC000834969185	655082878	/nfs/dbraw/zinc/08/28/78/655082878.db2.gz	FXBRFUJLUUQSFQ-VHSXEESVSA-N	1	1	382.262	1.234	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NCC(=O)Nc1cc(Br)ccc1C	ZINC000836487708	655145605	/nfs/dbraw/zinc/14/56/05/655145605.db2.gz	JFFYKABFYHGZQN-UHFFFAOYSA-N	1	1	395.301	1.950	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N(C)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21	ZINC000838623762	655220969	/nfs/dbraw/zinc/22/09/69/655220969.db2.gz	LKTZCJZMPNENAM-OAHLLOKOSA-N	1	1	383.901	1.765	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)N(C)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21	ZINC000838623762	655220973	/nfs/dbraw/zinc/22/09/73/655220973.db2.gz	LKTZCJZMPNENAM-OAHLLOKOSA-N	1	1	383.901	1.765	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Cl)ccc1O[C@@H](C)COC	ZINC000815082187	655285808	/nfs/dbraw/zinc/28/58/08/655285808.db2.gz	DDETXLOHAKUQTR-AWEZNQCLSA-N	1	1	388.917	1.987	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br	ZINC000815083009	655286145	/nfs/dbraw/zinc/28/61/45/655286145.db2.gz	KPGGZFXPZXHCMJ-UHFFFAOYSA-N	1	1	390.259	1.591	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cnc(Cl)c(Br)c1	ZINC000815861627	655306873	/nfs/dbraw/zinc/30/68/73/655306873.db2.gz	QXPIHROPMLIEGA-UHFFFAOYSA-N	1	1	387.665	1.507	20	30		GDEDMO
C[N@H+]1CCC[C@H]1C(=O)N1CCN(c2cc(Br)cnc2C#N)CC1	ZINC000853448470	655639675	/nfs/dbraw/zinc/63/96/75/655639675.db2.gz	IYDXIYHHEADHGU-AWEZNQCLSA-N	1	1	378.274	1.459	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CCC[N@H+](CC)C2)s1	ZINC000874249391	656455375	/nfs/dbraw/zinc/45/53/75/656455375.db2.gz	TUZPIHIBVBRKLP-AWEZNQCLSA-N	1	1	385.555	1.603	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2ccc(OC)c(I)n2)C1	ZINC000923565373	656571176	/nfs/dbraw/zinc/57/11/76/656571176.db2.gz	AOVRVFMJOQKTRM-LLVKDONJSA-N	1	1	399.232	1.522	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(OC)c(I)n2)C1	ZINC000923565373	656571179	/nfs/dbraw/zinc/57/11/79/656571179.db2.gz	AOVRVFMJOQKTRM-LLVKDONJSA-N	1	1	399.232	1.522	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2csc(I)n2)C1	ZINC000923559722	656571384	/nfs/dbraw/zinc/57/13/84/656571384.db2.gz	RWDHWXPMEXMLCJ-SECBINFHSA-N	1	1	375.235	1.575	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2csc(I)n2)C1	ZINC000923559722	656571388	/nfs/dbraw/zinc/57/13/88/656571388.db2.gz	RWDHWXPMEXMLCJ-SECBINFHSA-N	1	1	375.235	1.575	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)C1	ZINC000923587587	656572239	/nfs/dbraw/zinc/57/22/39/656572239.db2.gz	ZYCRUIZLNZZQIR-VXGBXAGGSA-N	1	1	398.326	1.843	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)C1	ZINC000923587587	656572244	/nfs/dbraw/zinc/57/22/44/656572244.db2.gz	ZYCRUIZLNZZQIR-VXGBXAGGSA-N	1	1	398.326	1.843	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)Cc2csc(S[C@@H](CC)C(N)=O)n2)C1	ZINC000923595694	656574415	/nfs/dbraw/zinc/57/44/15/656574415.db2.gz	MSCMLXOJCBICBK-JSGCOSHPSA-N	1	1	380.539	1.255	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)Cc2csc(S[C@@H](CC)C(N)=O)n2)C1	ZINC000923595694	656574417	/nfs/dbraw/zinc/57/44/17/656574417.db2.gz	MSCMLXOJCBICBK-JSGCOSHPSA-N	1	1	380.539	1.255	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)NCC2(n3cc(Br)cn3)CC2)C1	ZINC000924036278	656621059	/nfs/dbraw/zinc/62/10/59/656621059.db2.gz	MLRYFTNWQANARV-AWEZNQCLSA-N	1	1	380.290	1.532	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)NCC2(n3cc(Br)cn3)CC2)C1	ZINC000924036278	656621064	/nfs/dbraw/zinc/62/10/64/656621064.db2.gz	MLRYFTNWQANARV-AWEZNQCLSA-N	1	1	380.290	1.532	20	30		GDEDMO
CN(Cc1cc(C#N)cs1)C(=O)C(=O)N[C@H]1CCC[N@@H+]2CCSC[C@@H]12	ZINC000931824091	657131821	/nfs/dbraw/zinc/13/18/21/657131821.db2.gz	WTRFCJGQUGDCCB-GJZGRUSLSA-N	1	1	378.523	1.274	20	30		GDEDMO
CN(Cc1cc(C#N)cs1)C(=O)C(=O)N[C@H]1CCC[N@H+]2CCSC[C@@H]12	ZINC000931824091	657131823	/nfs/dbraw/zinc/13/18/23/657131823.db2.gz	WTRFCJGQUGDCCB-GJZGRUSLSA-N	1	1	378.523	1.274	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@H+]1C[C@@H](C)[C@H](CS(N)(=O)=O)C1	ZINC000933701305	657299253	/nfs/dbraw/zinc/29/92/53/657299253.db2.gz	YCPXWNYZZTWVKE-KFWWJZLASA-N	1	1	385.555	1.508	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)NCCCCn2cc(Br)cn2)C1	ZINC000884307992	657344394	/nfs/dbraw/zinc/34/43/94/657344394.db2.gz	BJRXAJCUVNDUJM-HNNXBMFYSA-N	1	1	382.306	1.823	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)NCCCCn2cc(Br)cn2)C1	ZINC000884307992	657344401	/nfs/dbraw/zinc/34/44/01/657344401.db2.gz	BJRXAJCUVNDUJM-HNNXBMFYSA-N	1	1	382.306	1.823	20	30		GDEDMO
N#C[C@@H](c1cccs1)N1CCN(C(=O)C[N@H+]2C[C@@H]3CSC[C@@H]3C2)CC1	ZINC000886568133	657675678	/nfs/dbraw/zinc/67/56/78/657675678.db2.gz	BJCBNRJXGQOTLT-XHSDSOJGSA-N	1	1	376.551	1.752	20	30		GDEDMO
CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3nc(C#N)c(Cl)s3)C[C@H]2O)CC[N@H+]1C	ZINC001041387943	657756598	/nfs/dbraw/zinc/75/65/98/657756598.db2.gz	LRGBXKWOJBWTFA-WKSBVSIWSA-N	1	1	383.905	1.064	20	30		GDEDMO
O=C1[C@H]([NH2+]Cc2ccc(Br)cc2N2CCOCC2)CCCN1O	ZINC000895159295	658672134	/nfs/dbraw/zinc/67/21/34/658672134.db2.gz	DKNLYOCEYVWRCK-CQSZACIVSA-N	1	1	384.274	1.756	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@H]1C[N@@H+]2CCC[C@H]2CO1	ZINC000906886952	659609236	/nfs/dbraw/zinc/60/92/36/659609236.db2.gz	GBZRLPALBBKLAP-STQMWFEESA-N	1	1	377.491	1.914	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000906886952	659609247	/nfs/dbraw/zinc/60/92/47/659609247.db2.gz	GBZRLPALBBKLAP-STQMWFEESA-N	1	1	377.491	1.914	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1nnc(Cl)cc1C#N)CCC2	ZINC001164812849	720216715	/nfs/dbraw/zinc/21/67/15/720216715.db2.gz	MQGRNYYARCQQRP-UHFFFAOYSA-N	1	1	387.875	1.809	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3cc(C#N)c4ccccc4n3)C2)C1	ZINC001164721589	720284495	/nfs/dbraw/zinc/28/44/95/720284495.db2.gz	LLHVXRVNFVRBDW-QFIPXVFZSA-N	1	1	393.491	1.771	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3cc(C#N)c4ccccc4n3)C2)C1	ZINC001164721589	720284513	/nfs/dbraw/zinc/28/45/13/720284513.db2.gz	LLHVXRVNFVRBDW-QFIPXVFZSA-N	1	1	393.491	1.771	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ncnc(Cl)c4C#N)C3)O2)CC1	ZINC001164891831	721393444	/nfs/dbraw/zinc/39/34/44/721393444.db2.gz	QKSFETULBDIWMT-KXBFYZLASA-N	1	1	390.919	1.767	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ncc(C#N)cc4C#N)C3)O2)CC1	ZINC001164886168	721398188	/nfs/dbraw/zinc/39/81/88/721398188.db2.gz	DOYOTGOHEHWLOE-FPOVZHCZSA-N	1	1	380.496	1.590	20	30		GDEDMO
COc1ccnc(N2CC[C@@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)c1C#N	ZINC001164883655	721403027	/nfs/dbraw/zinc/40/30/27/721403027.db2.gz	BPTRAUNFXPRLRT-LAUBAEHRSA-N	1	1	385.512	1.727	20	30		GDEDMO
COc1cc(C#N)nc(N2CC[C@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)c1	ZINC001164890412	721415191	/nfs/dbraw/zinc/41/51/91/721415191.db2.gz	SNPKLOZLGYNZIO-NQIIRXRSSA-N	1	1	385.512	1.727	20	30		GDEDMO
N#Cc1c[nH]c2nc(N3CC[C@@H]4C[N@@H+](Cc5cccnc5)CCO[C@H]4C3)ncc12	ZINC001164982004	722134304	/nfs/dbraw/zinc/13/43/04/722134304.db2.gz	QQSSJUFGCGTINF-APWZRJJASA-N	1	1	389.463	1.952	20	30		GDEDMO
COc1cc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)ncc1C#N	ZINC001164998193	722229246	/nfs/dbraw/zinc/22/92/46/722229246.db2.gz	ZMIOLRUTCWDEQL-UHFFFAOYSA-N	1	1	379.468	1.109	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ncc(Cl)nc2C#N)CC3)CC1	ZINC001164998092	722230708	/nfs/dbraw/zinc/23/07/08/722230708.db2.gz	XDPVOVHOXWRPAX-UHFFFAOYSA-N	1	1	384.875	1.149	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N(CC)[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573285682	946786046	/nfs/dbraw/zinc/78/60/46/946786046.db2.gz	LEKHLWQATRYFCX-CRAIPNDOSA-N	1	1	382.468	1.328	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N1CCC[C@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573285742	946788166	/nfs/dbraw/zinc/78/81/66/946788166.db2.gz	MPQDARQBCWAMOX-QAPCUYQASA-N	1	1	382.468	1.328	20	30		GDEDMO
C#Cc1ccc(C(=O)N(C)CC[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)nc1	ZINC001573287220	946833795	/nfs/dbraw/zinc/83/37/95/946833795.db2.gz	AHMHRDDAUQJKQE-UHFFFAOYSA-N	1	1	375.436	1.447	20	30		GDEDMO
C=C(Br)C[N@H+]1CC[C@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573292695	946937828	/nfs/dbraw/zinc/93/78/28/946937828.db2.gz	ZNCZFDIPECMOFU-SNVBAGLBSA-N	1	1	380.250	1.155	20	30		GDEDMO
C=C1CCC(C(=O)N[C@@H]2C[N@H+](Cc3ccccc3-c3nn[nH]n3)C[C@H]2O)CC1	ZINC001573295508	947019950	/nfs/dbraw/zinc/01/99/50/947019950.db2.gz	DWWIKRNHVKNKQK-QZTJIDSGSA-N	1	1	382.468	1.274	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573295936	947030227	/nfs/dbraw/zinc/03/02/27/947030227.db2.gz	XTJVKPWUFFPLEQ-SWLSCSKDSA-N	1	1	375.864	1.874	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573567144	947037512	/nfs/dbraw/zinc/03/75/12/947037512.db2.gz	IZAZJFCFLZARAQ-KBPBESRZSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567656	947052672	/nfs/dbraw/zinc/05/26/72/947052672.db2.gz	QDNFHEBVKLTKDP-MAZHCROVSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@H+](Cc3cc(-c4nn[nH]n4)ccc3F)CC[C@@H]2C1	ZINC001573570898	947096346	/nfs/dbraw/zinc/09/63/46/947096346.db2.gz	WHUJYSUKADOCNS-BJJXKVORSA-N	1	1	383.431	1.446	20	30		GDEDMO
C[C@@H](C#N)C(=O)NCC[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C[C@H]1C	ZINC001573583471	947204632	/nfs/dbraw/zinc/20/46/32/947204632.db2.gz	MMCDHUJVTPJDJC-GZBFAFLISA-N	1	1	385.447	1.740	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1-c1nn[nH]n1	ZINC001573584626	947230095	/nfs/dbraw/zinc/23/00/95/947230095.db2.gz	ZOSJNDDNIFIABN-TXCZRRACSA-N	1	1	379.468	1.886	20	30		GDEDMO
C=CCCCC(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@H]1O	ZINC001573335063	947472379	/nfs/dbraw/zinc/47/23/79/947472379.db2.gz	VUXGDHZAZFTHFK-DLBZAZTESA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCCC(=O)N[C@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@H]1O	ZINC001573335063	947472388	/nfs/dbraw/zinc/47/23/88/947472388.db2.gz	VUXGDHZAZFTHFK-DLBZAZTESA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1CC[C@H](C)[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573337609	947518559	/nfs/dbraw/zinc/51/85/59/947518559.db2.gz	ZDDXMVPUXGBNMF-UONOGXRCSA-N	1	1	390.513	1.990	20	30		GDEDMO
C=CCOCC(=O)N1CCC(C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC001573343575	947560305	/nfs/dbraw/zinc/56/03/05/947560305.db2.gz	QMUKZBJKNAAMDJ-UHFFFAOYSA-N	1	1	384.484	1.740	20	30		GDEDMO
C=CCOCC(=O)N1CCC[C@H]2[C@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573344033	947566775	/nfs/dbraw/zinc/56/67/75/947566775.db2.gz	WXFOUYJMCVSVKC-ZWKOTPCHSA-N	1	1	382.468	1.635	20	30		GDEDMO
C=CCOCC[N@H+]1CC[C@H]2[C@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001573349147	947590684	/nfs/dbraw/zinc/59/06/84/947590684.db2.gz	ZIXOFPGOMBYRGR-PBHICJAKSA-N	1	1	385.472	1.324	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NCC1C[NH+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573352160	947627796	/nfs/dbraw/zinc/62/77/96/947627796.db2.gz	WUBADMUMYXRJCS-WBVHZDCISA-N	1	1	386.431	1.145	20	30		GDEDMO
CC(C)(C)C#CC(=O)N1C[C@@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H]2C1	ZINC001573793768	949304996	/nfs/dbraw/zinc/30/49/96/949304996.db2.gz	YTMKJULKBUGXNK-HDICACEKSA-N	1	1	378.480	1.806	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)C#CC2CC2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575866414	949407024	/nfs/dbraw/zinc/40/70/24/949407024.db2.gz	GBDHVJVNMMTZJL-ACJLOTCBSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)C#CC2CC2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575866414	949407049	/nfs/dbraw/zinc/40/70/49/949407049.db2.gz	GBDHVJVNMMTZJL-ACJLOTCBSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@H+]1Cc1cccc(C#N)c1	ZINC001575891915	950036538	/nfs/dbraw/zinc/03/65/38/950036538.db2.gz	PHFGAIJBXBMJCL-CZUORRHYSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H](C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1ccc(C#N)[nH]1	ZINC001574773760	950991931	/nfs/dbraw/zinc/99/19/31/950991931.db2.gz	ZWPCLZKZZYQLSE-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1ccc(C#N)[nH]1	ZINC001574773760	950991948	/nfs/dbraw/zinc/99/19/48/950991948.db2.gz	ZWPCLZKZZYQLSE-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@H]2CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)[nH]1	ZINC001571155295	952694913	/nfs/dbraw/zinc/69/49/13/952694913.db2.gz	NFCNXUAWYSHWRD-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)[nH]1	ZINC001571155295	952694916	/nfs/dbraw/zinc/69/49/16/952694916.db2.gz	NFCNXUAWYSHWRD-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+](C)C[C@H]1CCN(C(=O)[C@@H](C)C#N)C1	ZINC001571232629	953188375	/nfs/dbraw/zinc/18/83/75/953188375.db2.gz	INKBONINPWNKOP-UONOGXRCSA-N	1	1	383.456	1.315	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@H+](C)[C@@H](C(N)=O)c1cccc(Br)c1	ZINC000181071897	530777345	/nfs/dbraw/zinc/77/73/45/530777345.db2.gz	GRELHTQQKUTARS-OAHLLOKOSA-N	1	1	381.274	1.669	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@@H+](C)[C@@H](C(N)=O)c1cccc(Br)c1	ZINC000181071897	530777347	/nfs/dbraw/zinc/77/73/47/530777347.db2.gz	GRELHTQQKUTARS-OAHLLOKOSA-N	1	1	381.274	1.669	20	30		GDEDMO
C=C(C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000181328012	530781632	/nfs/dbraw/zinc/78/16/32/530781632.db2.gz	QEZVSFSZWOZQSD-UHFFFAOYSA-N	1	1	385.917	1.681	20	30		GDEDMO
N#CCNC(=O)C[NH+]1CCC(C(=O)Nc2ccc(Br)cn2)CC1	ZINC000102823076	530830792	/nfs/dbraw/zinc/83/07/92/530830792.db2.gz	MLLXDOMBNQGINZ-UHFFFAOYSA-N	1	1	380.246	1.134	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CCC(C[NH+]3CCOCC3)CC2)c(Cl)c1	ZINC000183504674	530815559	/nfs/dbraw/zinc/81/55/59/530815559.db2.gz	IIQYLHBCKJOZMM-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[NH+](C)CC1	ZINC000122774756	530976036	/nfs/dbraw/zinc/97/60/36/530976036.db2.gz	DAPKEPYQPSFMAU-UHFFFAOYSA-N	1	1	382.258	1.872	20	30		GDEDMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000249683459	531089023	/nfs/dbraw/zinc/08/90/23/531089023.db2.gz	IPWLLIQIRWNIDK-CHWSQXEVSA-N	1	1	393.285	1.633	20	30		GDEDMO
C[NH+]=C(NC[C@H]1CN(C)CCN1C)N(C)Cc1ccccc1Br	ZINC000262759074	531129350	/nfs/dbraw/zinc/12/93/50/531129350.db2.gz	FMACNMVXKIAQCU-HNNXBMFYSA-N	1	1	382.350	1.702	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(I)cc1	ZINC000293297039	531413426	/nfs/dbraw/zinc/41/34/26/531413426.db2.gz	HDXMPPUIQMCLNM-UHFFFAOYSA-N	1	1	399.232	1.301	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1	ZINC000448874638	531461831	/nfs/dbraw/zinc/46/18/31/531461831.db2.gz	ONNBRTCRVBKLJG-GFCCVEGCSA-N	1	1	393.285	1.638	20	30		GDEDMO
CC(C)(O)C[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000449851050	531479849	/nfs/dbraw/zinc/47/98/49/531479849.db2.gz	UPOZMLFOVMENGG-UHFFFAOYSA-N	1	1	396.285	1.615	20	30		GDEDMO
COCC[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000449881306	531480870	/nfs/dbraw/zinc/48/08/70/531480870.db2.gz	RRAJKWPIILVYAW-UHFFFAOYSA-N	1	1	382.258	1.490	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2ccc(C#N)c(Br)c2)CC[N@@H+]1CCO	ZINC000450804033	531510579	/nfs/dbraw/zinc/51/05/79/531510579.db2.gz	BOQQGYJKYUDCDH-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2ccc(C#N)c(Br)c2)CC[N@H+]1CCO	ZINC000450804033	531510582	/nfs/dbraw/zinc/51/05/82/531510582.db2.gz	BOQQGYJKYUDCDH-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
COCC[N@H+](C)CCNS(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000295207960	531541553	/nfs/dbraw/zinc/54/15/53/531541553.db2.gz	WFXOLBDTLBGSEG-UHFFFAOYSA-N	1	1	394.266	1.316	20	30		GDEDMO
COCC[N@@H+](C)CCNS(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000295207960	531541559	/nfs/dbraw/zinc/54/15/59/531541559.db2.gz	WFXOLBDTLBGSEG-UHFFFAOYSA-N	1	1	394.266	1.316	20	30		GDEDMO
C[C@@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000416315021	531575151	/nfs/dbraw/zinc/57/51/51/531575151.db2.gz	UFRRFYMFSWMXMG-QWHCGFSZSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000416315021	531575155	/nfs/dbraw/zinc/57/51/55/531575155.db2.gz	UFRRFYMFSWMXMG-QWHCGFSZSA-N	1	1	396.285	1.613	20	30		GDEDMO
N#CCc1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3CCOC3)CC2)c(Cl)c1	ZINC000451282500	531582137	/nfs/dbraw/zinc/58/21/37/531582137.db2.gz	CACIGEBPSQEGBR-OAHLLOKOSA-N	1	1	383.901	1.749	20	30		GDEDMO
N#Cc1cnn2cc(C[NH2+]CCS(=O)(=O)c3ccc(Cl)cc3)cnc12	ZINC000559862582	531611245	/nfs/dbraw/zinc/61/12/45/531611245.db2.gz	FMOBHLBTAVNACN-UHFFFAOYSA-N	1	1	375.841	1.818	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c(C(F)(F)F)c1	ZINC000589496323	531674226	/nfs/dbraw/zinc/67/42/26/531674226.db2.gz	NFKRTNOCHWUQKA-GFCCVEGCSA-N	1	1	376.404	1.582	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c(C(F)(F)F)c1	ZINC000589496323	531674229	/nfs/dbraw/zinc/67/42/29/531674229.db2.gz	NFKRTNOCHWUQKA-GFCCVEGCSA-N	1	1	376.404	1.582	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1	ZINC000590279368	531686531	/nfs/dbraw/zinc/68/65/31/531686531.db2.gz	BONYLQKGJCHZBV-QMTHXVAHSA-N	1	1	377.242	1.422	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(S(=O)(=O)c3cc(Br)c(C#N)cc3F)[C@@H]2C1	ZINC000590757847	531697963	/nfs/dbraw/zinc/69/79/63/531697963.db2.gz	KHOTXPQVNNHURW-NOZJJQNGSA-N	1	1	388.262	1.784	20	30		GDEDMO
CN(C[C@H]1CCC[N@@H+](CCC(=O)Nc2sccc2C#N)C1)S(C)(=O)=O	ZINC000511081092	531790813	/nfs/dbraw/zinc/79/08/13/531790813.db2.gz	LYNGZNTVRZHVLM-CYBMUJFWSA-N	1	1	384.527	1.552	20	30		GDEDMO
Cc1cc(NCC2([S@@](C)=O)CC2)c(C#N)c(NCC2([S@](C)=O)CC2)[nH+]1	ZINC000596223761	531914856	/nfs/dbraw/zinc/91/48/56/531914856.db2.gz	VPEACPBRXMPHSU-LOSJGSFVSA-N	1	1	380.539	1.908	20	30		GDEDMO
N#CCCC[C@@H]([NH3+])C(=O)NCc1n[nH]c(-c2ccc(Br)cc2)n1	ZINC000424115958	532084685	/nfs/dbraw/zinc/08/46/85/532084685.db2.gz	WHCMRGHJGFHJCY-GFCCVEGCSA-N	1	1	377.246	1.872	20	30		GDEDMO
N#CCCC[C@@H]([NH3+])C(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1	ZINC000424115958	532084690	/nfs/dbraw/zinc/08/46/90/532084690.db2.gz	WHCMRGHJGFHJCY-GFCCVEGCSA-N	1	1	377.246	1.872	20	30		GDEDMO
Cc1c(NC(=O)C(=O)NC[C@H]2CCC[N@@H+]2C)ccc(Br)c1C#N	ZINC000425747186	532148566	/nfs/dbraw/zinc/14/85/66/532148566.db2.gz	SHUDEQYIJMZHGS-LLVKDONJSA-N	1	1	379.258	1.778	20	30		GDEDMO
C[N@H+]1CC[C@@H]2OCCN(C(=O)COc3cccc(Br)c3C#N)[C@@H]2C1	ZINC000333036671	532216660	/nfs/dbraw/zinc/21/66/60/532216660.db2.gz	DGEGXXUHCQHQJS-ZBFHGGJFSA-N	1	1	394.269	1.631	20	30		GDEDMO
C[N@H+]1CC[C@@H]2OCCN(C(=O)COc3ccc(C#N)c(Br)c3)[C@H]2C1	ZINC000333112326	532220256	/nfs/dbraw/zinc/22/02/56/532220256.db2.gz	SKTCCRMNOQPBTG-HOTGVXAUSA-N	1	1	394.269	1.631	20	30		GDEDMO
N#Cc1c(Br)cccc1S(=O)(=O)N1CC[C@H]([NH+]2CC=CC2)C1	ZINC000288103174	532264419	/nfs/dbraw/zinc/26/44/19/532264419.db2.gz	LBVALSZBNKYFJC-LBPRGKRZSA-N	1	1	382.283	1.956	20	30		GDEDMO
C#CCOc1ccc(C[NH+]2CCN(c3cc(-c4nn[nH]n4)ccn3)CC2)cc1	ZINC000823856578	608512824	/nfs/dbraw/zinc/51/28/24/608512824.db2.gz	ULWFCDSFTYICRL-UHFFFAOYSA-N	1	1	375.436	1.596	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)[C@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1	ZINC000823849797	609255704	/nfs/dbraw/zinc/25/57/04/609255704.db2.gz	AESPLHFDIXOYTM-ZWKOTPCHSA-N	1	1	380.452	1.476	20	30		GDEDMO
CN(CCC#N)C[C@H](O)C[NH2+]Cc1nc(-c2cccc(Br)c2)no1	ZINC000567699457	650915759	/nfs/dbraw/zinc/91/57/59/650915759.db2.gz	ODRZZRJXAGCABT-CQSZACIVSA-N	1	1	394.273	1.795	20	30		GDEDMO
C[C@](O)(CNC(=O)C1(c2cncc(Br)c2)CC1)C[NH+]1CCOCC1	ZINC000328855694	645282470	/nfs/dbraw/zinc/28/24/70/645282470.db2.gz	XSFHTPXCCWQKJA-INIZCTEOSA-N	1	1	398.301	1.915	20	30		GDEDMO
CS[C@@H]1CN([C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@@H]1[NH+]1CCCC1	ZINC000329506629	645314201	/nfs/dbraw/zinc/31/42/01/645314201.db2.gz	APNDBWFRZPZZCC-APIJFGDWSA-N	1	1	375.560	1.030	20	30		GDEDMO
CC[N@H+]1C[C@@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccsc3C#N)C2)[C@@H]1C(C)C	ZINC000920303905	660269851	/nfs/dbraw/zinc/26/98/51/660269851.db2.gz	TXTKGKDZHCVAFN-UTJXIGIESA-N	1	1	383.539	1.768	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)Cc2ncsc2Br)CC1	ZINC000921436745	660300225	/nfs/dbraw/zinc/30/02/25/660300225.db2.gz	BGNMHBZMMCFBBH-UHFFFAOYSA-N	1	1	378.317	1.423	20	30		GDEDMO
C[N@H+]1CCC[C@@H](CNC(=O)C(=O)Nc2cccc(C#N)c2Br)C1	ZINC000580823722	651941976	/nfs/dbraw/zinc/94/19/76/651941976.db2.gz	JPARZDAAYFPYFR-NSHDSACASA-N	1	1	379.258	1.717	20	30		GDEDMO
COC(=O)[C@@H]1CN(C(=O)Cc2ccc(Br)cc2C#N)CC[N@@H+](C)C1	ZINC000593744394	652246749	/nfs/dbraw/zinc/24/67/49/652246749.db2.gz	SAFRLIUGDZERMP-AWEZNQCLSA-N	1	1	394.269	1.426	20	30		GDEDMO
COCC[N@@H+](C)CCN1C[C@H](Nc2ncc(Br)cc2C#N)CC1=O	ZINC000601178101	652564712	/nfs/dbraw/zinc/56/47/12/652564712.db2.gz	LHEPCRZQWCWBAH-CQSZACIVSA-N	1	1	396.289	1.307	20	30		GDEDMO
C#C[C@@H](C)[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000769978133	654494948	/nfs/dbraw/zinc/49/49/48/654494948.db2.gz	SRHNVHZWGRLVQJ-CQSZACIVSA-N	1	1	383.901	1.126	20	30		GDEDMO
C#C[C@@H](C)[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000769978133	654494950	/nfs/dbraw/zinc/49/49/50/654494950.db2.gz	SRHNVHZWGRLVQJ-CQSZACIVSA-N	1	1	383.901	1.126	20	30		GDEDMO
C#C[C@H]([NH2+]CC(=O)NCC(=O)Nc1ccccc1Br)[C@@H]1CCCO1	ZINC000775786643	654675146	/nfs/dbraw/zinc/67/51/46/654675146.db2.gz	ZAPZLZZRMROJGT-ZFWWWQNUSA-N	1	1	394.269	1.274	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@H](C)[C@H]1C[N@H+](C)CCO1	ZINC000685339944	654817369	/nfs/dbraw/zinc/81/73/69/654817369.db2.gz	OVAGOHSKRRYEON-TZMCWYRMSA-N	1	1	385.917	1.751	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@H](C)[C@H]1C[N@@H+](C)CCO1	ZINC000685339944	654817374	/nfs/dbraw/zinc/81/73/74/654817374.db2.gz	OVAGOHSKRRYEON-TZMCWYRMSA-N	1	1	385.917	1.751	20	30		GDEDMO
C#C[C@H]1COCCN1C(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000839597077	655255495	/nfs/dbraw/zinc/25/54/95/655255495.db2.gz	CLPFNDNACZBPLI-AWEZNQCLSA-N	1	1	394.269	1.310	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccccc1I	ZINC000815861179	655306587	/nfs/dbraw/zinc/30/65/87/655306587.db2.gz	VGLUMVZWLOXZOQ-UHFFFAOYSA-N	1	1	399.232	1.301	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@H]1CCN(c2ccccc2Br)C1=O	ZINC000818593350	655376929	/nfs/dbraw/zinc/37/69/29/655376929.db2.gz	VICNJUQEGTTXGY-CQSZACIVSA-N	1	1	392.297	1.873	20	30		GDEDMO
C=C(Br)CNC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000818979660	655382772	/nfs/dbraw/zinc/38/27/72/655382772.db2.gz	TYFORJHZKRSBSE-MRXNPFEDSA-N	1	1	384.318	1.676	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C[C@H]1c2cc(Br)ccc2NC1=O	ZINC000820688633	655413777	/nfs/dbraw/zinc/41/37/77/655413777.db2.gz	WOVBRKYHDDHSRO-AWEZNQCLSA-N	1	1	378.270	1.946	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3C[N@@H+](C)CC[C@@H]3C2)s1	ZINC000823029875	655455605	/nfs/dbraw/zinc/45/56/05/655455605.db2.gz	SSAQMSYRAZTBOD-KGLIPLIRSA-N	1	1	383.539	1.165	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@H+](C(C)C)C2)s1	ZINC000823468509	655463661	/nfs/dbraw/zinc/46/36/61/655463661.db2.gz	RNMRCCSXOBEORC-AWEZNQCLSA-N	1	1	385.555	1.696	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)NCc1cc(OC)c(O)cc1Br	ZINC000827114734	655506074	/nfs/dbraw/zinc/50/60/74/655506074.db2.gz	OPNUHCKLXNXOHZ-UHFFFAOYSA-N	1	1	384.274	1.918	20	30		GDEDMO
N#Cc1sccc1N1CCN(C(=S)NCCC[NH+]2CCOCC2)CC1	ZINC000849275869	655521338	/nfs/dbraw/zinc/52/13/38/655521338.db2.gz	YEDCPKXNMFYNJC-UHFFFAOYSA-N	1	1	379.555	1.339	20	30		GDEDMO
C[N@H+]1CCC[C@@H]1C(=O)N1CCN(c2cc(Br)cnc2C#N)CC1	ZINC000853448471	655639695	/nfs/dbraw/zinc/63/96/95/655639695.db2.gz	IYDXIYHHEADHGU-CQSZACIVSA-N	1	1	378.274	1.459	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@@H](NC(C)=O)c2cccc(Br)c2)CC1	ZINC000865085240	655911713	/nfs/dbraw/zinc/91/17/13/655911713.db2.gz	LVGGFRLTVFDPCR-KRWDZBQOSA-N	1	1	392.297	1.794	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](C[C@H](C)O)CC1	ZINC000865190355	655914302	/nfs/dbraw/zinc/91/43/02/655914302.db2.gz	ROILNWHPWAOVBY-UONOGXRCSA-N	1	1	375.897	1.547	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CSCc2cc(=O)n3ccsc3n2)C1	ZINC000923586144	656572370	/nfs/dbraw/zinc/57/23/70/656572370.db2.gz	BZRKZCIAWDEHCF-CYBMUJFWSA-N	1	1	376.507	1.203	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CSCc2cc(=O)n3ccsc3n2)C1	ZINC000923586144	656572375	/nfs/dbraw/zinc/57/23/75/656572375.db2.gz	BZRKZCIAWDEHCF-CYBMUJFWSA-N	1	1	376.507	1.203	20	30		GDEDMO
COc1nsc(C[NH2+]CCNC(=O)C2N=CC=CC2=O)c1Br	ZINC000877033670	656648319	/nfs/dbraw/zinc/64/83/19/656648319.db2.gz	KAIXZOOLUXBNFZ-QXMHVHEDSA-N	1	1	387.259	1.530	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)Nc1cc(Br)cc2c1NC(=O)CO2	ZINC000932432623	657184773	/nfs/dbraw/zinc/18/47/73/657184773.db2.gz	KSTDPVVJQDZDNB-UHFFFAOYSA-N	1	1	395.257	1.857	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](Nc2cccc(OC(F)(F)F)c2S(N)(=O)=O)C1	ZINC000884610179	657367001	/nfs/dbraw/zinc/36/70/01/657367001.db2.gz	GDASMWLXOJEADH-LLVKDONJSA-N	1	1	377.388	1.742	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](Nc2cccc(OC(F)(F)F)c2S(N)(=O)=O)C1	ZINC000884610179	657367008	/nfs/dbraw/zinc/36/70/08/657367008.db2.gz	GDASMWLXOJEADH-LLVKDONJSA-N	1	1	377.388	1.742	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@@H+]1C[C@@H]2[C@](C(F)(F)F)(C1)CCCS2(=O)=O	ZINC000934784252	657376877	/nfs/dbraw/zinc/37/68/77/657376877.db2.gz	GLGCIHYQPIMTNV-TZMCWYRMSA-N	1	1	381.420	1.190	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@H+]1C[C@@H]2[C@](C(F)(F)F)(C1)CCCS2(=O)=O	ZINC000934784252	657376883	/nfs/dbraw/zinc/37/68/83/657376883.db2.gz	GLGCIHYQPIMTNV-TZMCWYRMSA-N	1	1	381.420	1.190	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC[C@@H]2[C@@H]1CCC[N@@H+]2CCO	ZINC000889747708	658028226	/nfs/dbraw/zinc/02/82/26/658028226.db2.gz	BLZLUGUDBAQHFX-SJORKVTESA-N	1	1	392.297	1.921	20	30		GDEDMO
O=C1[C@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CCCN1O	ZINC000895158744	658672161	/nfs/dbraw/zinc/67/21/61/658672161.db2.gz	NJCRVYSSMRHNTN-LLVKDONJSA-N	1	1	391.165	1.669	20	30		GDEDMO
COCCN1CC[N@H+](C)C2(CCN(c3nccc4ccc(C#N)cc43)CC2)C1=O	ZINC001164634722	719272740	/nfs/dbraw/zinc/27/27/40/719272740.db2.gz	MTVWSHSBHHTWKX-UHFFFAOYSA-N	1	1	393.491	1.866	20	30		GDEDMO
COCCN1CC[N@@H+](C)C2(CCN(c3nccc4ccc(C#N)cc43)CC2)C1=O	ZINC001164634722	719272744	/nfs/dbraw/zinc/27/27/44/719272744.db2.gz	MTVWSHSBHHTWKX-UHFFFAOYSA-N	1	1	393.491	1.866	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc(Cl)nc1C#N)CCC2	ZINC001164811361	720214560	/nfs/dbraw/zinc/21/45/60/720214560.db2.gz	GNTBTBLKHVOOLG-UHFFFAOYSA-N	1	1	387.875	1.809	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C1)CCOC2	ZINC001164744162	720791390	/nfs/dbraw/zinc/79/13/90/720791390.db2.gz	HMSLVMJNVLEUAF-IAGOWNOFSA-N	1	1	378.436	1.158	20	30		GDEDMO
N#Cc1cc(Cl)nnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164741284	720819052	/nfs/dbraw/zinc/81/90/52/720819052.db2.gz	NCLPMWOWGMCBJF-IXDOHACOSA-N	1	1	398.902	1.973	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1C[C@@H]2C[N@@H+](Cc3cnn(C)c3)CC[C@@H]2C1	ZINC001164765953	721197246	/nfs/dbraw/zinc/19/72/46/721197246.db2.gz	ITNHRLXYUWNSAA-MSOLQXFVSA-N	1	1	380.496	1.689	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nccc(C#N)c3F)CC2)C1	ZINC001164868968	721272100	/nfs/dbraw/zinc/27/21/00/721272100.db2.gz	HPQMXGJCAYEPPO-UHFFFAOYSA-N	1	1	375.448	1.099	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4nc(Cl)cnc4C#N)C3)O2)CC1	ZINC001164885043	721393795	/nfs/dbraw/zinc/39/37/95/721393795.db2.gz	CDBPNYGLBVEWLM-HNAYVOBHSA-N	1	1	390.919	1.767	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4ncc(C#N)cc4C#N)C3)O2)CC1	ZINC001164886158	721398589	/nfs/dbraw/zinc/39/85/89/721398589.db2.gz	DOYOTGOHEHWLOE-CTNGQTDRSA-N	1	1	380.496	1.590	20	30		GDEDMO
C[N@H+](Cc1cccnc1)[C@@H]1CN(c2cnc(C#N)c(C#N)n2)[C@@H]2CCCO[C@H]12	ZINC001164805034	721581868	/nfs/dbraw/zinc/58/18/68/721581868.db2.gz	KDLOPOAHGYBSMA-GGPKGHCWSA-N	1	1	375.436	1.483	20	30		GDEDMO
C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2cnc(C#N)c(C#N)n2)[C@@H]2CCCO[C@H]12	ZINC001164805034	721581872	/nfs/dbraw/zinc/58/18/72/721581872.db2.gz	KDLOPOAHGYBSMA-GGPKGHCWSA-N	1	1	375.436	1.483	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N1CC[C@H](C[N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573285193	946771934	/nfs/dbraw/zinc/77/19/34/946771934.db2.gz	DYEVJCNTWALOTM-HZPDHXFCSA-N	1	1	382.468	1.185	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@]2(C)CC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)nc1	ZINC001573288562	946871696	/nfs/dbraw/zinc/87/16/96/946871696.db2.gz	RRZFGBXBIOAJEX-NRFANRHFSA-N	1	1	387.447	1.637	20	30		GDEDMO
C=C(Cl)C[N@@H+]1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573295478	947020972	/nfs/dbraw/zinc/02/09/72/947020972.db2.gz	QFLLKDQIPANJOM-PCBIJLKTSA-N	1	1	387.875	1.730	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)C1	ZINC001573566730	947031914	/nfs/dbraw/zinc/03/19/14/947031914.db2.gz	GFCMYFVBVBEAIZ-ORAYPTAESA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567674	947052905	/nfs/dbraw/zinc/05/29/05/947052905.db2.gz	QTNJGPHTFUNXAI-CZUORRHYSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573567905	947059501	/nfs/dbraw/zinc/05/95/01/947059501.db2.gz	UUTQDSXQYVXVOZ-HIFRSBDPSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573567906	947060395	/nfs/dbraw/zinc/06/03/95/947060395.db2.gz	UUTQDSXQYVXVOZ-UKRRQHHQSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@]2(C)C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@]2(C)C1	ZINC001573570876	947095970	/nfs/dbraw/zinc/09/59/70/947095970.db2.gz	WBDYBOSFUONWJH-PNHOKKKMSA-N	1	1	379.468	1.697	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@]12CCC[C@@H]1[N@@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2	ZINC001573573494	947121820	/nfs/dbraw/zinc/12/18/20/947121820.db2.gz	OCFUORNWVHGTNO-RNRVQEDPSA-N	1	1	383.431	1.779	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1(C)C	ZINC001573309296	947197053	/nfs/dbraw/zinc/19/70/53/947197053.db2.gz	GNIJFOJFJRALHE-KDOFPFPSSA-N	1	1	390.513	1.582	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CC[C@@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573310351	947220550	/nfs/dbraw/zinc/22/05/50/947220550.db2.gz	WWIYQXWCFYTKEP-KUHUBIRLSA-N	1	1	388.447	1.366	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1F)C2	ZINC001573584940	947240596	/nfs/dbraw/zinc/24/05/96/947240596.db2.gz	AWJACHNALMIBGH-YFROIQMUSA-N	1	1	383.431	1.636	20	30		GDEDMO
C=CCCCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@H]1O	ZINC001573335066	947472934	/nfs/dbraw/zinc/47/29/34/947472934.db2.gz	VUXGDHZAZFTHFK-IAGOWNOFSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@H]1O	ZINC001573335066	947472941	/nfs/dbraw/zinc/47/29/41/947472941.db2.gz	VUXGDHZAZFTHFK-IAGOWNOFSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCOCC[N@H+]1CCC[C@@]2(CCN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)C1	ZINC001573347676	947574968	/nfs/dbraw/zinc/57/49/68/947574968.db2.gz	GICGBSIVZYRNPV-LJQANCHMSA-N	1	1	385.472	1.326	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575884248	949840387	/nfs/dbraw/zinc/84/03/87/949840387.db2.gz	HXRRDAAGDHJARY-RISCZKNCSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[C@H](CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1cc(F)ccc1C#N	ZINC001574754378	950570559	/nfs/dbraw/zinc/57/05/59/950570559.db2.gz	KQZLMZDADPMZIE-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001575017727	951010465	/nfs/dbraw/zinc/01/04/65/951010465.db2.gz	JHZVENONQCUWSP-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001575017727	951010476	/nfs/dbraw/zinc/01/04/76/951010476.db2.gz	JHZVENONQCUWSP-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[NH+](C)CCN(Cc1ccc(F)cc1F)c1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001571255073	953344930	/nfs/dbraw/zinc/34/49/30/953344930.db2.gz	GPTQBACARGMNFO-UHFFFAOYSA-N	1	1	385.382	1.375	20	30		GDEDMO
C[N@H+]1CCC[C@H](CNS(=O)(=O)N2CCO[C@@H](C#N)C2)[C@H]1c1cccs1	ZINC000410132541	531278082	/nfs/dbraw/zinc/27/80/82/531278082.db2.gz	WZIFRZZRJOUVLO-YCPHGPKFSA-N	1	1	384.527	1.190	20	30		GDEDMO
COCC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000292982216	531392957	/nfs/dbraw/zinc/39/29/57/531392957.db2.gz	HSULYGJJPZVZSE-UHFFFAOYSA-N	1	1	397.273	1.344	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)NCCC[NH+]2CCOCC2)ccc1Br	ZINC000292992678	531394472	/nfs/dbraw/zinc/39/44/72/531394472.db2.gz	IUWUUFMZGLIHJQ-UHFFFAOYSA-N	1	1	395.257	1.098	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(F)c(Br)c(F)c1	ZINC000293357693	531416281	/nfs/dbraw/zinc/41/62/81/531416281.db2.gz	LGSFARWFBPECFN-UHFFFAOYSA-N	1	1	388.212	1.737	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Cl)c(C[S@](C)=O)c1	ZINC000293520645	531426488	/nfs/dbraw/zinc/42/64/88/531426488.db2.gz	YVYNJYWNCRGPNV-VWLOTQADSA-N	1	1	383.901	1.228	20	30		GDEDMO
CN(C)c1[nH+]cc(CNC(=O)COc2ccc(C#N)c(Br)c2)n1C	ZINC000449859924	531480148	/nfs/dbraw/zinc/48/01/48/531480148.db2.gz	ZEFCYBKNPCXLAH-UHFFFAOYSA-N	1	1	392.257	1.815	20	30		GDEDMO
C[C@H]1CN(C(=O)COc2ccc(C#N)c(Br)c2)CC[N@@H+]1CCO	ZINC000450804034	531510944	/nfs/dbraw/zinc/51/09/44/531510944.db2.gz	BOQQGYJKYUDCDH-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@H]1CN(C(=O)COc2ccc(C#N)c(Br)c2)CC[N@H+]1CCO	ZINC000450804034	531510952	/nfs/dbraw/zinc/51/09/52/531510952.db2.gz	BOQQGYJKYUDCDH-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(Br)cc1C#N)CN1CC[NH+](C)CC1	ZINC000294936103	531509066	/nfs/dbraw/zinc/50/90/66/531509066.db2.gz	LZPZEURKBPPDEN-ZDUSSCGKSA-N	1	1	379.302	1.934	20	30		GDEDMO
N#Cc1ccc(Br)cc1S(=O)(=O)N1CC[C@@H]([NH+]2CC=CC2)C1	ZINC000416404508	531602306	/nfs/dbraw/zinc/60/23/06/531602306.db2.gz	AMCBSQRWWHODFE-CQSZACIVSA-N	1	1	382.283	1.956	20	30		GDEDMO
C[N@H+]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000559628389	531606412	/nfs/dbraw/zinc/60/64/12/531606412.db2.gz	FTYXEDHTFUATMC-LLVKDONJSA-N	1	1	379.258	1.717	20	30		GDEDMO
C[N@@H+](CCCc1[nH]nc(N)c1C#N)Cc1cc(Cl)cc(S(N)(=O)=O)c1	ZINC000584410647	531618296	/nfs/dbraw/zinc/61/82/96/531618296.db2.gz	DUSFUMQGJOUHML-UHFFFAOYSA-N	1	1	382.877	1.229	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(S(=O)(=O)c3cc(Br)c(C#N)cc3F)C[C@@H]21	ZINC000590762675	531697681	/nfs/dbraw/zinc/69/76/81/531697681.db2.gz	PVFFQNPYPYZCHG-RNCFNFMXSA-N	1	1	388.262	1.784	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)[C@@H]2C1	ZINC000592802355	531802113	/nfs/dbraw/zinc/80/21/13/531802113.db2.gz	XNKWTIFKNROWIS-SJKOYZFVSA-N	1	1	389.297	1.919	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)NCCC[NH+]1CCOCC1	ZINC000283539755	531873211	/nfs/dbraw/zinc/87/32/11/531873211.db2.gz	KJRYPKYQBXRBOT-UHFFFAOYSA-N	1	1	385.917	1.755	20	30		GDEDMO
C[C@H]1C[N@H+](CCO)CCN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000457101332	531945193	/nfs/dbraw/zinc/94/51/93/531945193.db2.gz	XZWYAQCGRQDAEB-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@H]1C[N@@H+](CCO)CCN1C(=O)COc1ccc(C#N)c(Br)c1	ZINC000457101332	531945198	/nfs/dbraw/zinc/94/51/98/531945198.db2.gz	XZWYAQCGRQDAEB-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@H]1[C@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419732741	531963362	/nfs/dbraw/zinc/96/33/62/531963362.db2.gz	SNKVRVHFUGCSOW-QWRGUYRKSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@H]1[C@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419732741	531963369	/nfs/dbraw/zinc/96/33/69/531963369.db2.gz	SNKVRVHFUGCSOW-QWRGUYRKSA-N	1	1	379.258	1.810	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N[C@@H]2CC[N@H+](C3CC3)C2)c1Br	ZINC000419681775	531955205	/nfs/dbraw/zinc/95/52/05/531955205.db2.gz	RUURCPIDZSFROL-LLVKDONJSA-N	1	1	377.242	1.612	20	30		GDEDMO
Cn1cc[nH+]c1N1CCC(NS(=O)(=O)c2cccc(Cl)c2C#N)CC1	ZINC000370622124	531996490	/nfs/dbraw/zinc/99/64/90/531996490.db2.gz	KZQHNPKHPQLOOS-UHFFFAOYSA-N	1	1	379.873	1.892	20	30		GDEDMO
C[N@H+]1CC[C@@H]2OCCN(C(=O)COc3cccc(Br)c3C#N)[C@H]2C1	ZINC000333036670	532216728	/nfs/dbraw/zinc/21/67/28/532216728.db2.gz	DGEGXXUHCQHQJS-HOCLYGCPSA-N	1	1	394.269	1.631	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000275617655	532302673	/nfs/dbraw/zinc/30/26/73/532302673.db2.gz	ICGCRWQNJXGNGY-ZDUSSCGKSA-N	1	1	377.388	1.576	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000275617655	532302674	/nfs/dbraw/zinc/30/26/74/532302674.db2.gz	ICGCRWQNJXGNGY-ZDUSSCGKSA-N	1	1	377.388	1.576	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735381196	598408110	/nfs/dbraw/zinc/40/81/10/598408110.db2.gz	NGUZJZSTOHMGCQ-SFHVURJKSA-N	1	1	380.452	1.334	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735381196	598408112	/nfs/dbraw/zinc/40/81/12/598408112.db2.gz	NGUZJZSTOHMGCQ-SFHVURJKSA-N	1	1	380.452	1.334	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC(C)C)CC1	ZINC000819701465	606374986	/nfs/dbraw/zinc/37/49/86/606374986.db2.gz	IMLVGUVJADJJMK-UHFFFAOYSA-N	1	1	395.511	1.102	20	30		GDEDMO
C=CCCC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000823893959	608383898	/nfs/dbraw/zinc/38/38/98/608383898.db2.gz	CIQIMVQSGXHMGP-HNNXBMFYSA-N	1	1	390.513	1.918	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1	ZINC000823849793	609255710	/nfs/dbraw/zinc/25/57/10/609255710.db2.gz	AESPLHFDIXOYTM-QZTJIDSGSA-N	1	1	380.452	1.476	20	30		GDEDMO
C[NH+]1CCC(C#N)(NC(=O)c2ccc(-n3cc(Br)cn3)nn2)CC1	ZINC000539004473	650326847	/nfs/dbraw/zinc/32/68/47/650326847.db2.gz	PHMBZJGDJOKGCV-UHFFFAOYSA-N	1	1	390.245	1.143	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C1	ZINC000570032764	651022980	/nfs/dbraw/zinc/02/29/80/651022980.db2.gz	SHNBSIIORGUMNG-GFCCVEGCSA-N	1	1	377.388	1.576	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C1	ZINC000570032764	651022985	/nfs/dbraw/zinc/02/29/85/651022985.db2.gz	SHNBSIIORGUMNG-GFCCVEGCSA-N	1	1	377.388	1.576	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(F)c(Br)c2)CC1	ZINC000921439351	660300448	/nfs/dbraw/zinc/30/04/48/660300448.db2.gz	YQSNFYDLALLKOG-UHFFFAOYSA-N	1	1	375.263	1.964	20	30		GDEDMO
C=CC[C@H](CO)CNC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000467225999	647637231	/nfs/dbraw/zinc/63/72/31/647637231.db2.gz	SROONTMVSVUQIT-LBPRGKRZSA-N	1	1	398.301	1.750	20	30		GDEDMO
C=CCN1CC[C@H]([N@@H+](C)C[C@@H](O)COc2ccc(Br)cc2)C1=O	ZINC000499938580	648096203	/nfs/dbraw/zinc/09/62/03/648096203.db2.gz	ZTYFXJPTGNFRBX-ZBFHGGJFSA-N	1	1	383.286	1.908	20	30		GDEDMO
CCS(=O)(=O)c1ccc(C[NH2+]CCS(=O)(=O)c2ccc(C#N)cn2)s1	ZINC000580544520	651923950	/nfs/dbraw/zinc/92/39/50/651923950.db2.gz	OADSPFCCULODIP-UHFFFAOYSA-N	1	1	399.519	1.372	20	30		GDEDMO
C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)Cc1ccc(Br)cc1C#N	ZINC000593456676	652212539	/nfs/dbraw/zinc/21/25/39/652212539.db2.gz	IMZDRUIUXQJCEU-ZDUSSCGKSA-N	1	1	379.302	1.615	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC[C@@H]([N@H+]2CC[C@@H](O)C2)C1	ZINC000599939034	652519171	/nfs/dbraw/zinc/51/91/71/652519171.db2.gz	FVAAJYIAQOHPBB-HZPDHXFCSA-N	1	1	378.270	1.531	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCCNC(=O)c1cccc(Br)c1	ZINC000730284949	654928009	/nfs/dbraw/zinc/92/80/09/654928009.db2.gz	VMUUUNWZDOHCGL-HNNXBMFYSA-N	1	1	378.270	1.393	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCCNC(=O)c1cccc(Br)c1	ZINC000730284949	654928012	/nfs/dbraw/zinc/92/80/12/654928012.db2.gz	VMUUUNWZDOHCGL-HNNXBMFYSA-N	1	1	378.270	1.393	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H](CC)[N@H+]1CCc2ccccc2C1	ZINC000787630645	654969076	/nfs/dbraw/zinc/96/90/76/654969076.db2.gz	CCABVUHUATVCIN-MRXNPFEDSA-N	1	1	394.313	1.964	20	30		GDEDMO
COC(=O)c1ccc(C=NNCCC[NH+]2CCOCC2)c(Br)c1	ZINC000789063886	655011970	/nfs/dbraw/zinc/01/19/70/655011970.db2.gz	XCQREXLMIBCRBP-UHFFFAOYSA-N	1	1	384.274	1.882	20	30		GDEDMO
CCc1nc2c(s1)C(=NNC(=S)NCCC[NH+]1CCOCC1)CCC2	ZINC000756822769	655028178	/nfs/dbraw/zinc/02/81/78/655028178.db2.gz	ALJKKFXDJSYKBY-UHFFFAOYSA-N	1	1	381.571	1.932	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1ccc(F)c(Br)c1	ZINC000837067701	655165130	/nfs/dbraw/zinc/16/51/30/655165130.db2.gz	YNDYIISRUPOHLB-PBHICJAKSA-N	1	1	397.288	1.953	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1ccc(F)c(Br)c1	ZINC000837067701	655165131	/nfs/dbraw/zinc/16/51/31/655165131.db2.gz	YNDYIISRUPOHLB-PBHICJAKSA-N	1	1	397.288	1.953	20	30		GDEDMO
N#Cc1ncc(Br)cc1N1CCC(c2nnc3n2CC[NH2+]C3)CC1	ZINC000853014284	655629780	/nfs/dbraw/zinc/62/97/80/655629780.db2.gz	HGEMFDYXAROHKC-UHFFFAOYSA-N	1	1	388.273	1.794	20	30		GDEDMO
C#CCN(c1nc(N)nc(N)[nH+]1)[C@H]1CCOc2ccc(Br)cc21	ZINC000858410066	655747866	/nfs/dbraw/zinc/74/78/66/655747866.db2.gz	LNZQDMYIQVDFAA-NSHDSACASA-N	1	1	375.230	1.762	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)CC[C@H]21	ZINC000874174619	656448479	/nfs/dbraw/zinc/44/84/79/656448479.db2.gz	PSMWMDPKMIUBKY-TZMCWYRMSA-N	1	1	391.269	1.812	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[N@H+](C(C)C)CC2)s1	ZINC000874329223	656462949	/nfs/dbraw/zinc/46/29/49/656462949.db2.gz	NGFAHOAQRNEGAZ-UHFFFAOYSA-N	1	1	385.555	1.698	20	30		GDEDMO
C=CCOc1ccc(C[NH2+]CCS(=O)(=O)N=S(C)(C)=O)cc1OC	ZINC000922493446	656484130	/nfs/dbraw/zinc/48/41/30/656484130.db2.gz	HUPRZXMUAARMOY-UHFFFAOYSA-N	1	1	376.500	1.407	20	30		GDEDMO
C[N@H+]1CCC[C@@H]1C(=O)N1CCN(c2ncc(C#N)cc2Br)CC1	ZINC000882102733	657043364	/nfs/dbraw/zinc/04/33/64/657043364.db2.gz	QXTKEHWKTCXPEZ-CQSZACIVSA-N	1	1	378.274	1.459	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)Nc2ccncc2I)C1	ZINC000930747538	657046870	/nfs/dbraw/zinc/04/68/70/657046870.db2.gz	KRLPMGXGNKZFJP-NSHDSACASA-N	1	1	384.221	1.327	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)Nc2ccncc2I)C1	ZINC000930747538	657046872	/nfs/dbraw/zinc/04/68/72/657046872.db2.gz	KRLPMGXGNKZFJP-NSHDSACASA-N	1	1	384.221	1.327	20	30		GDEDMO
N#Cc1cnc(N2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)c(Br)c1	ZINC000882125906	657048047	/nfs/dbraw/zinc/04/80/47/657048047.db2.gz	PRUOCILXQHKMMV-CQSZACIVSA-N	1	1	378.274	1.634	20	30		GDEDMO
C[C@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883114486	657272692	/nfs/dbraw/zinc/27/26/92/657272692.db2.gz	XIOUPKGRTVLRRL-QWRGUYRKSA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883114486	657272699	/nfs/dbraw/zinc/27/26/99/657272699.db2.gz	XIOUPKGRTVLRRL-QWRGUYRKSA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)CCN1c1snc(Cl)c1C#N	ZINC001051196727	657764961	/nfs/dbraw/zinc/76/49/61/657764961.db2.gz	NSVBGNFEHQEIJF-VCDKRKBESA-N	1	1	383.905	1.471	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)CCN1c1snc(Cl)c1C#N	ZINC001051196727	657764966	/nfs/dbraw/zinc/76/49/66/657764966.db2.gz	NSVBGNFEHQEIJF-VCDKRKBESA-N	1	1	383.905	1.471	20	30		GDEDMO
Cc1c(Br)c(C)n(NC(=O)[C@@]23CC[N@@H+](C2)CCC3)c(=O)c1C#N	ZINC000897598547	658870189	/nfs/dbraw/zinc/87/01/89/658870189.db2.gz	YNARMGYPBNBFJA-INIZCTEOSA-N	1	1	379.258	1.655	20	30		GDEDMO
C[NH+](C)CC#CCNC(=O)CCC(=O)c1ccc(I)cc1	ZINC000913515271	660084755	/nfs/dbraw/zinc/08/47/55/660084755.db2.gz	PNKIIEJRKRFYOA-UHFFFAOYSA-N	1	1	398.244	1.935	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3[nH]ccc4ncc(C#N)c3-4)C2)C1	ZINC001164720487	720276487	/nfs/dbraw/zinc/27/64/87/720276487.db2.gz	AAFAWZAVCIBHGN-FQEVSTJZSA-N	1	1	382.468	1.099	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3[nH]ccc4ncc(C#N)c3-4)C2)C1	ZINC001164720487	720276496	/nfs/dbraw/zinc/27/64/96/720276496.db2.gz	AAFAWZAVCIBHGN-FQEVSTJZSA-N	1	1	382.468	1.099	20	30		GDEDMO
COc1cc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1C#N	ZINC001164746667	720809863	/nfs/dbraw/zinc/80/98/63/720809863.db2.gz	MLGCCUAZWGCFMR-BHIYHBOVSA-N	1	1	393.495	1.933	20	30		GDEDMO
N#Cc1ncc(Cl)nc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164742840	720818009	/nfs/dbraw/zinc/81/80/09/720818009.db2.gz	RABNUMQTACIUMD-YQQAZPJKSA-N	1	1	398.902	1.973	20	30		GDEDMO
Cc1cnc(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)c(C=NO)c1	ZINC001164875625	721281261	/nfs/dbraw/zinc/28/12/61/721281261.db2.gz	YAHCZZMLULKYIE-UHFFFAOYSA-N	1	1	389.500	1.205	20	30		GDEDMO
COc1nc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)ncc1C#N	ZINC001164974596	722106904	/nfs/dbraw/zinc/10/69/04/722106904.db2.gz	AQNLBSWQSCILIG-SJLPKXTDSA-N	1	1	380.452	1.479	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+]1CC[C@H](NC(=O)c2ccc(C#N)[nH]2)C1	ZINC001571310118	946461558	/nfs/dbraw/zinc/46/15/58/946461558.db2.gz	VXBURPRJLJMOGZ-HNNXBMFYSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@H+]1CC[C@H](NC(=O)c2ccc(C#N)[nH]2)C1	ZINC001571310118	946461566	/nfs/dbraw/zinc/46/15/66/946461566.db2.gz	VXBURPRJLJMOGZ-HNNXBMFYSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CCCCC(=O)N1C[C@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@H]21	ZINC001573285302	946774280	/nfs/dbraw/zinc/77/42/80/946774280.db2.gz	VRDXXSHVVLWNIQ-SJLPKXTDSA-N	1	1	382.443	1.842	20	30		GDEDMO
C#CCCCC(=O)N1C[C@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@H]21	ZINC001573285302	946774286	/nfs/dbraw/zinc/77/42/86/946774286.db2.gz	VRDXXSHVVLWNIQ-SJLPKXTDSA-N	1	1	382.443	1.842	20	30		GDEDMO
C#Cc1ccccc1CC(=O)NC[C@@H]1CC[N@H+]1Cc1ccccc1-c1nn[nH]n1	ZINC001573290230	946900694	/nfs/dbraw/zinc/90/06/94/946900694.db2.gz	HIJGSKQNMFRNFQ-IBGZPJMESA-N	1	1	386.459	1.781	20	30		GDEDMO
C=C(C)CC[N@@H+]1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001573293840	946969742	/nfs/dbraw/zinc/96/97/42/946969742.db2.gz	LEKMWSNXNOFRCX-XSWJXKHESA-N	1	1	381.484	1.943	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)C1	ZINC001573567143	947037624	/nfs/dbraw/zinc/03/76/24/947037624.db2.gz	IYVKLRQWLVAQNF-YJYMSZOUSA-N	1	1	383.431	1.590	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@]2(CNC(=O)c3cc(-c4nn[nH]n4)c[nH]3)CCC[C@@H]12	ZINC001573296117	947040831	/nfs/dbraw/zinc/04/08/31/947040831.db2.gz	ZLPSRSAZUJKUEN-RHSMWYFYSA-N	1	1	375.864	1.922	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567673	947051576	/nfs/dbraw/zinc/05/15/76/947051576.db2.gz	QTNJGPHTFUNXAI-CJNGLKHVSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573568216	947070523	/nfs/dbraw/zinc/07/05/23/947070523.db2.gz	ZIPJMIFLTTVSEP-CZUORRHYSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573568216	947070537	/nfs/dbraw/zinc/07/05/37/947070537.db2.gz	ZIPJMIFLTTVSEP-CZUORRHYSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)C1	ZINC001573568205	947071244	/nfs/dbraw/zinc/07/12/44/947071244.db2.gz	ZFSKZPBCBVWAII-DJJJIMSYSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@@H]1[N@@H+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2	ZINC001573572651	947114288	/nfs/dbraw/zinc/11/42/88/947114288.db2.gz	JEHYYIIEIDOPJW-GFJSAUFNSA-N	1	1	383.431	1.779	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1ccc(-c2nn[nH]n2)s1	ZINC001573309076	947191375	/nfs/dbraw/zinc/19/13/75/947191375.db2.gz	CJSUERYQPGPSSE-NLNKHKNDSA-N	1	1	388.497	1.477	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@H](C)[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309417	947198295	/nfs/dbraw/zinc/19/82/95/947198295.db2.gz	IQUWLUSBDXPURZ-SGTLLEGYSA-N	1	1	376.436	1.269	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@H](C)[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309417	947198303	/nfs/dbraw/zinc/19/83/03/947198303.db2.gz	IQUWLUSBDXPURZ-SGTLLEGYSA-N	1	1	376.436	1.269	20	30		GDEDMO
C=CCCCCC[NH+]1CC2(C1)C[C@H](NC(=O)c1ccc(-c3nn[nH]n3)[nH]1)CO2	ZINC001573334464	947453390	/nfs/dbraw/zinc/45/33/90/947453390.db2.gz	DFONGKFJOJAVMK-AWEZNQCLSA-N	1	1	385.472	1.514	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N(C)[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573334912	947467204	/nfs/dbraw/zinc/46/72/04/947467204.db2.gz	JKHQWPXGHMRHLH-CRAIPNDOSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCOCC(=O)N[C@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)[C@@H]1CC	ZINC001573342721	947544167	/nfs/dbraw/zinc/54/41/67/947544167.db2.gz	AVANEVJNROEGHG-DLBZAZTESA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCOCC(=O)NC[C@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573343241	947555067	/nfs/dbraw/zinc/55/50/67/947555067.db2.gz	LFERJVCSWRDZQQ-CQSZACIVSA-N	1	1	388.447	1.537	20	30		GDEDMO
C[C@@H](CN(C)C(=O)c1ccc(-c2nn[nH]n2)[nH]1)[NH2+]Cc1cc(F)ccc1C#N	ZINC001574754381	950568804	/nfs/dbraw/zinc/56/88/04/950568804.db2.gz	KQZLMZDADPMZIE-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@@H+](C)Cc1ccc(C#N)c(F)c1	ZINC001575012112	950879681	/nfs/dbraw/zinc/87/96/81/950879681.db2.gz	WNSBRMSWEORNEP-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2[C@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001571229471	953170051	/nfs/dbraw/zinc/17/00/51/953170051.db2.gz	FWBLVWUKMDHRQW-OAUYIBNBSA-N	1	1	383.431	1.731	20	30		GDEDMO
C=CCNC(=O)C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000054210963	530699740	/nfs/dbraw/zinc/69/97/40/530699740.db2.gz	RLAOSWFKPHVYFS-GFCCVEGCSA-N	1	1	381.274	1.797	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cccc(Br)c1COC	ZINC000293226131	531409264	/nfs/dbraw/zinc/40/92/64/531409264.db2.gz	CACXLHQMHZATLJ-UHFFFAOYSA-N	1	1	396.285	1.605	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1	ZINC000293206180	531408168	/nfs/dbraw/zinc/40/81/68/531408168.db2.gz	AWKFMDISBXOLGO-UHFFFAOYSA-N	1	1	397.229	1.367	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(C)c(Br)cc1F	ZINC000293369700	531417303	/nfs/dbraw/zinc/41/73/03/531417303.db2.gz	MCIWKPJCPYHVOU-UHFFFAOYSA-N	1	1	384.249	1.906	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000293435464	531421104	/nfs/dbraw/zinc/42/11/04/531421104.db2.gz	REQYYHNKDPIKFY-UHFFFAOYSA-N	1	1	377.242	1.331	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1	ZINC000449847016	531479438	/nfs/dbraw/zinc/47/94/38/531479438.db2.gz	CRGNQXJITFSFPF-ZDUSSCGKSA-N	1	1	382.258	1.536	20	30		GDEDMO
COCC[N@H+]1CCC[C@@H]1CNC(=O)COc1ccc(C#N)c(Br)c1	ZINC000449843338	531478352	/nfs/dbraw/zinc/47/83/52/531478352.db2.gz	QJSBYTVCTRQTFZ-CQSZACIVSA-N	1	1	396.285	1.927	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NCC[N@H+]2CCCOCC2)cc1Br	ZINC000450998470	531527836	/nfs/dbraw/zinc/52/78/36/531527836.db2.gz	AQTFENVKMHOJHS-UHFFFAOYSA-N	1	1	382.258	1.538	20	30		GDEDMO
C[N@H+]1CCN(CCNS(=O)(=O)c2ccc(CC#N)cc2Cl)CC1(C)C	ZINC000451508896	531629421	/nfs/dbraw/zinc/62/94/21/531629421.db2.gz	NDSWVYKYSQCRBZ-UHFFFAOYSA-N	1	1	384.933	1.710	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[N@H+]1C	ZINC000499816819	531648925	/nfs/dbraw/zinc/64/89/25/531648925.db2.gz	NHFZMDTXLZJJBS-YGRLFVJLSA-N	1	1	379.258	1.858	20	30		GDEDMO
C[N@@H+]1CCC[C@@H](NS(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000590745010	531695077	/nfs/dbraw/zinc/69/50/77/531695077.db2.gz	NDIZQRWZRLRFOA-SNVBAGLBSA-N	1	1	376.251	1.832	20	30		GDEDMO
C[N@H+]1CCC[C@@H](NS(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000590745010	531695087	/nfs/dbraw/zinc/69/50/87/531695087.db2.gz	NDIZQRWZRLRFOA-SNVBAGLBSA-N	1	1	376.251	1.832	20	30		GDEDMO
NS(=O)(=O)C[C@@H]1CCC[N@H+](CC#Cc2ccc(OC(F)(F)F)cc2)C1	ZINC000269628683	531700613	/nfs/dbraw/zinc/70/06/13/531700613.db2.gz	PNDGFTZPVWUFDG-CQSZACIVSA-N	1	1	376.400	1.937	20	30		GDEDMO
NS(=O)(=O)C[C@@H]1CCC[N@@H+](CC#Cc2ccc(OC(F)(F)F)cc2)C1	ZINC000269628683	531700615	/nfs/dbraw/zinc/70/06/15/531700615.db2.gz	PNDGFTZPVWUFDG-CQSZACIVSA-N	1	1	376.400	1.937	20	30		GDEDMO
C[N@H+]1C[C@@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1	ZINC000591415333	531722803	/nfs/dbraw/zinc/72/28/03/531722803.db2.gz	QPSQCMLMEUUGKA-WCQYABFASA-N	1	1	377.242	1.422	20	30		GDEDMO
CCC[N@H+]1CC[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000595194667	531869711	/nfs/dbraw/zinc/86/97/11/531869711.db2.gz	SBZQJFWNSDZTRB-ZDUSSCGKSA-N	1	1	379.258	1.860	20	30		GDEDMO
Cc1cc(NCC2([S@](C)=O)CC2)c(C#N)c(NCC2([S@](C)=O)CC2)[nH+]1	ZINC000596223756	531914463	/nfs/dbraw/zinc/91/44/63/531914463.db2.gz	VPEACPBRXMPHSU-JWQCQUIFSA-N	1	1	380.539	1.908	20	30		GDEDMO
C[C@H]1C[N@H+](CCO)CCN1C(=O)COc1cccc(Br)c1C#N	ZINC000457099635	531946225	/nfs/dbraw/zinc/94/62/25/531946225.db2.gz	VQWBIKVYDSUMJX-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@H]1C[N@@H+](CCO)CCN1C(=O)COc1cccc(Br)c1C#N	ZINC000457099635	531946231	/nfs/dbraw/zinc/94/62/31/531946231.db2.gz	VQWBIKVYDSUMJX-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[N@@H+](CCn1cc(Br)cn1)C[C@H](O)COc1ccc(C#N)cc1	ZINC000288984420	532312681	/nfs/dbraw/zinc/31/26/81/532312681.db2.gz	ZOGAJCJCLWWADP-HNNXBMFYSA-N	1	1	379.258	1.889	20	30		GDEDMO
C=C(C)CN(CC)C(=O)CN1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735398556	598430253	/nfs/dbraw/zinc/43/02/53/598430253.db2.gz	IVFQDCJDHPCFJM-UHFFFAOYSA-N	1	1	383.500	1.409	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735432165	598764811	/nfs/dbraw/zinc/76/48/11/598764811.db2.gz	NHCCOLXCRYWTAN-ZDUSSCGKSA-N	1	1	399.455	1.110	20	30		GDEDMO
COc1ccc(C[N@@H+]2CCN(c3nccnc3C#N)C[C@@H]2C)cc1-c1nn[nH]n1	ZINC000826195319	607513444	/nfs/dbraw/zinc/51/34/44/607513444.db2.gz	PDDVDSNMBLLXET-ZDUSSCGKSA-N	1	1	391.439	1.248	20	30		GDEDMO
COc1ccc(C[N@H+]2CCN(c3nccnc3C#N)C[C@@H]2C)cc1-c1nn[nH]n1	ZINC000826195319	607513445	/nfs/dbraw/zinc/51/34/45/607513445.db2.gz	PDDVDSNMBLLXET-ZDUSSCGKSA-N	1	1	391.439	1.248	20	30		GDEDMO
CNS(=O)(=O)c1ccc(C[NH2+]CCS(=O)(=O)c2ccc(C#N)cc2)s1	ZINC000564846279	650769619	/nfs/dbraw/zinc/76/96/19/650769619.db2.gz	KHCZBCRTWDCPJU-UHFFFAOYSA-N	1	1	399.519	1.091	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)Nc1ccc(N2CCC[N@H+](C)CC2)cc1	ZINC000195259002	645068373	/nfs/dbraw/zinc/06/83/73/645068373.db2.gz	ACOHNAQERMHWNU-UHFFFAOYSA-N	1	1	395.301	1.792	20	30		GDEDMO
C[NH+]=C(NC[C@H]1CN2CCN1CC2)N(C)Cc1ccc(Br)s1	ZINC000262777304	645138265	/nfs/dbraw/zinc/13/82/65/645138265.db2.gz	JUBOUZFXMVDLTC-LBPRGKRZSA-N	1	1	386.363	1.518	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000328227343	645271411	/nfs/dbraw/zinc/27/14/11/645271411.db2.gz	BWAJXGLGJNQLTL-UHFFFAOYSA-N	1	1	390.259	1.591	20	30		GDEDMO
C[C@@H]1[C@@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000516098749	648512937	/nfs/dbraw/zinc/51/29/37/648512937.db2.gz	SKOPPBQJZAKLFB-GHMZBOCLSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000516098749	648512941	/nfs/dbraw/zinc/51/29/41/648512941.db2.gz	SKOPPBQJZAKLFB-GHMZBOCLSA-N	1	1	379.258	1.810	20	30		GDEDMO
COCC[N@@H+](C)C[C@@H](O)COc1cc(C#N)ccc1I	ZINC000571777007	651082197	/nfs/dbraw/zinc/08/21/97/651082197.db2.gz	PRQAKXDGEAELAD-GFCCVEGCSA-N	1	1	390.221	1.481	20	30		GDEDMO
C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@@H](c1cccs1)N1CC[NH+](C)CC1	ZINC000584422691	652069382	/nfs/dbraw/zinc/06/93/82/652069382.db2.gz	JSEKIXWICWBPPQ-GJZGRUSLSA-N	1	1	385.559	1.105	20	30		GDEDMO
COCC[N@H+]1CCC[C@H](NC(=O)COc2ccc(C#N)c(Br)c2)C1	ZINC000590666654	652138496	/nfs/dbraw/zinc/13/84/96/652138496.db2.gz	ZEZLDLGTVCYFDQ-AWEZNQCLSA-N	1	1	396.285	1.927	20	30		GDEDMO
C[C@@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@H]1C[N@H+](C)CCO1	ZINC000590680647	652140213	/nfs/dbraw/zinc/14/02/13/652140213.db2.gz	OYYBTINCEHDOOF-IAQYHMDHSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@H]1C[N@@H+](C)CCO1	ZINC000590680647	652140216	/nfs/dbraw/zinc/14/02/16/652140216.db2.gz	OYYBTINCEHDOOF-IAQYHMDHSA-N	1	1	382.258	1.535	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@@H]1CCC[N@@H+]1CCCO	ZINC000593731405	652244738	/nfs/dbraw/zinc/24/47/38/652244738.db2.gz	VWKUJBGRTFTWSW-INIZCTEOSA-N	1	1	380.286	1.826	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NCc1ccc(C[N@@H+]2CC[C@H](O)C2)cc1	ZINC000594817587	652372318	/nfs/dbraw/zinc/37/23/18/652372318.db2.gz	TXZQGDJQJRUOAQ-HNNXBMFYSA-N	1	1	377.491	1.665	20	30		GDEDMO
CC(=NOCCC(F)(F)F)c1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1	ZINC000777461151	654719872	/nfs/dbraw/zinc/71/98/72/654719872.db2.gz	VBRWHYGQPZQYAB-UHFFFAOYSA-N	1	1	379.404	1.974	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCC(C)(C)[N@H+]1CCc2ccccc2C1	ZINC000787626253	654968872	/nfs/dbraw/zinc/96/88/72/654968872.db2.gz	MGBSQVGOAIHZDS-UHFFFAOYSA-N	1	1	394.313	1.964	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1ccc(Br)cc1	ZINC000760579046	655118719	/nfs/dbraw/zinc/11/87/19/655118719.db2.gz	VPWKPSXJCPIQAE-WBVHZDCISA-N	1	1	379.298	1.814	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1ccc(Br)cc1	ZINC000760579046	655118725	/nfs/dbraw/zinc/11/87/25/655118725.db2.gz	VPWKPSXJCPIQAE-WBVHZDCISA-N	1	1	379.298	1.814	20	30		GDEDMO
C#C[C@H]([NH2+][C@@H](C)c1ccc(Br)c(S(N)(=O)=O)c1)[C@H]1CCCO1	ZINC000797584237	655246530	/nfs/dbraw/zinc/24/65/30/655246530.db2.gz	MHAYPFVQMWYUPP-LEWSCRJBSA-N	1	1	387.299	1.928	20	30		GDEDMO
Cn1c(Cl)nc(Cl)c1C=NNC(=S)NCCC[NH+]1CCOCC1	ZINC000814728393	655273921	/nfs/dbraw/zinc/27/39/21/655273921.db2.gz	VPDCKEXIVSDJHB-UHFFFAOYSA-N	1	1	379.317	1.247	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000815082369	655285841	/nfs/dbraw/zinc/28/58/41/655285841.db2.gz	NLUZXSQQQHZDSC-UHFFFAOYSA-N	1	1	390.259	1.591	20	30		GDEDMO
CCC(=NNCCC[NH+]1CCOCC1)c1ccc(Cl)c(S(N)(=O)=O)c1	ZINC000799487981	655292467	/nfs/dbraw/zinc/29/24/67/655292467.db2.gz	JTBKZPNZWXUMAI-UHFFFAOYSA-N	1	1	388.921	1.413	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2C[C@H](C)[N@H+](C3CC3)C2)s1	ZINC000820720205	655414306	/nfs/dbraw/zinc/41/43/06/655414306.db2.gz	FSEKZIZBURVMJI-QWHCGFSZSA-N	1	1	383.539	1.496	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)c(F)c1C	ZINC000850459603	655555726	/nfs/dbraw/zinc/55/57/26/655555726.db2.gz	AQOMFFRWAGEVIG-UHFFFAOYSA-N	1	1	384.249	1.906	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N1CC(O)(c2ccc(Br)cc2)C1	ZINC000854092805	655656984	/nfs/dbraw/zinc/65/69/84/655656984.db2.gz	SEXQEFVZZAOFCN-UHFFFAOYSA-N	1	1	380.286	1.617	20	30		GDEDMO
C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)N=[S@@](C)(=O)C1CCCCC1	ZINC000922027123	656443476	/nfs/dbraw/zinc/44/34/76/656443476.db2.gz	ZOHJTRTYZQKADO-QHCPKHFHSA-N	1	1	375.560	1.691	20	30		GDEDMO
C[C@@H]1C[N@H+](CCO)[C@H](C)CN1C(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883114484	657272906	/nfs/dbraw/zinc/27/29/06/657272906.db2.gz	XIOUPKGRTVLRRL-GHMZBOCLSA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)[C@H](C)CN1C(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883114484	657272910	/nfs/dbraw/zinc/27/29/10/657272910.db2.gz	XIOUPKGRTVLRRL-GHMZBOCLSA-N	1	1	382.262	1.635	20	30		GDEDMO
CC#CCS(=O)(=O)c1cccc(C(=O)NC[C@@]2([NH+](C)C)CCSC2)c1	ZINC000934078798	657335812	/nfs/dbraw/zinc/33/58/12/657335812.db2.gz	MPCPNIZZPSFUPG-SFHVURJKSA-N	1	1	380.535	1.651	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC[C@H]2[C@@H]1CCC[N@@H+]2CCO	ZINC000889747707	658028569	/nfs/dbraw/zinc/02/85/69/658028569.db2.gz	BLZLUGUDBAQHFX-IRXDYDNUSA-N	1	1	392.297	1.921	20	30		GDEDMO
C[C@H](NC(=O)COc1cccc(Br)c1C#N)[C@H]1C[N@@H+](C)CCN1C	ZINC000896533297	658785276	/nfs/dbraw/zinc/78/52/76/658785276.db2.gz	HQCJHZVDYHCLPL-SWLSCSKDSA-N	1	1	395.301	1.450	20	30		GDEDMO
C[N@H+]1C[C@@H]2CN(S(=O)(=O)c3cc(Br)ccc3C#N)C[C@]2(C)C1	ZINC000907563981	659784987	/nfs/dbraw/zinc/78/49/87/659784987.db2.gz	LGZYSQXZCHGMDE-DOMZBBRYSA-N	1	1	384.299	1.893	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)ccc1OC	ZINC000392774133	677678018	/nfs/dbraw/zinc/67/80/18/677678018.db2.gz	UICQSCRASXTYAN-UHFFFAOYSA-N	1	1	375.288	1.691	20	30		GDEDMO
CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1C[C@@H]2C[N@H+](CC3CC3)C[C@H](C1)O2	ZINC001164967669	722076948	/nfs/dbraw/zinc/07/69/48/722076948.db2.gz	IJQRFDNGMQUGKG-IXDOHACOSA-N	1	1	399.495	1.725	20	30		GDEDMO
N#Cc1c[nH]c2ncnc(N3CC[C@H]4C[N@@H+](Cc5cccnc5)CCO[C@@H]4C3)c12	ZINC001164979198	722099935	/nfs/dbraw/zinc/09/99/35/722099935.db2.gz	HJCBSETXNVNABQ-FUHWJXTLSA-N	1	1	389.463	1.952	20	30		GDEDMO
C[N@@H+](Cc1ccccc1-c1nn[nH]n1)[C@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)C1	ZINC001571298793	946230725	/nfs/dbraw/zinc/23/07/25/946230725.db2.gz	KNQRUHJLCYOUJN-KRWDZBQOSA-N	1	1	390.451	1.803	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)NCCSCc2ccccc2-c2nn[nH]n2)C1	ZINC001573282454	946693545	/nfs/dbraw/zinc/69/35/45/946693545.db2.gz	JESQZMRWEUUSKZ-INIZCTEOSA-N	1	1	399.524	1.497	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)NCCSCc2ccccc2-c2nn[nH]n2)C1	ZINC001573282454	946693552	/nfs/dbraw/zinc/69/35/52/946693552.db2.gz	JESQZMRWEUUSKZ-INIZCTEOSA-N	1	1	399.524	1.497	20	30		GDEDMO
C=C(C)CC[N@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573293837	946969515	/nfs/dbraw/zinc/96/95/15/946969515.db2.gz	LEKMWSNXNOFRCX-AFIMGQEJSA-N	1	1	381.484	1.943	20	30		GDEDMO
C=C(C)CCC(=O)NC[C@]1(O)CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573294066	946976674	/nfs/dbraw/zinc/97/66/74/946976674.db2.gz	SQQOKHCCGZETMY-LJQANCHMSA-N	1	1	388.447	1.415	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2-c2nn[nH]n2)CCC1(F)F	ZINC001573582387	947191285	/nfs/dbraw/zinc/19/12/85/947191285.db2.gz	DFUGVGZAWWGKPC-OCCSQVGLSA-N	1	1	389.410	1.600	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@H](C)[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309415	947199085	/nfs/dbraw/zinc/19/90/85/947199085.db2.gz	IQUWLUSBDXPURZ-KPZWWZAWSA-N	1	1	376.436	1.269	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@H](C)[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309415	947199090	/nfs/dbraw/zinc/19/90/90/947199090.db2.gz	IQUWLUSBDXPURZ-KPZWWZAWSA-N	1	1	376.436	1.269	20	30		GDEDMO
C=CCOCC(=O)N1CC[C@@H](C[N@H+](C)Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573344173	947568960	/nfs/dbraw/zinc/56/89/60/947568960.db2.gz	XTFFDCWPJJIZPS-AWEZNQCLSA-N	1	1	388.447	1.489	20	30		GDEDMO
C[C@@H](C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1)NC(=O)c1ccc(C#N)[nH]1	ZINC001574774595	951006167	/nfs/dbraw/zinc/00/61/67/951006167.db2.gz	DNCVPXDPKMMKRH-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNc1cnc(C#N)c(-c2nn[nH]n2)n1)[NH+]1CCN(c2ccccc2)CC1	ZINC001575157368	952265100	/nfs/dbraw/zinc/26/51/00/952265100.db2.gz	ZQMLELMKQSHCBI-AWEZNQCLSA-N	1	1	390.455	1.151	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CCC(C[NH+]3CCOCC3)CC2)ccc1Cl	ZINC000055243848	530706519	/nfs/dbraw/zinc/70/65/19/530706519.db2.gz	PLWDHEXPPJKYAA-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)NCC[NH+]2CCSCC2)ccc1Br	ZINC000293393854	531418709	/nfs/dbraw/zinc/41/87/09/531418709.db2.gz	LYZKFSXWTVEVJU-UHFFFAOYSA-N	1	1	397.298	1.424	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1ccc(S(C)(=O)=O)c(Br)c1	ZINC000293965185	531454457	/nfs/dbraw/zinc/45/44/57/531454457.db2.gz	LNXGCLHTTGZUGW-UHFFFAOYSA-N	1	1	387.299	1.538	20	30		GDEDMO
N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@@H](S(N)(=O)=O)C1)CCC2	ZINC000610432336	531501573	/nfs/dbraw/zinc/50/15/73/531501573.db2.gz	NDVMWBVKYYOJMR-LLVKDONJSA-N	1	1	382.511	1.190	20	30		GDEDMO
N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@@H](S(N)(=O)=O)C1)CCC2	ZINC000610432336	531501578	/nfs/dbraw/zinc/50/15/78/531501578.db2.gz	NDVMWBVKYYOJMR-LLVKDONJSA-N	1	1	382.511	1.190	20	30		GDEDMO
C[C@@H](O)C[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000450960632	531523778	/nfs/dbraw/zinc/52/37/78/531523778.db2.gz	SFPATBSCYRNKNJ-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
C=CCOc1c(Cl)cc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2OC)cc1OC	ZINC000623564220	531816579	/nfs/dbraw/zinc/81/65/79/531816579.db2.gz	WEVQRAYRYKSAPL-ZFWWWQNUSA-N	1	1	375.874	1.815	20	30		GDEDMO
CN(CC1C[NH+](C)C1)S(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000594847712	531859761	/nfs/dbraw/zinc/85/97/61/531859761.db2.gz	UHXMBQCMQMNSGU-UHFFFAOYSA-N	1	1	376.251	1.642	20	30		GDEDMO
N#Cc1c(Cl)cccc1S(=O)(=O)N1CC[NH+](CC2CCOCC2)CC1	ZINC000332162277	532167502	/nfs/dbraw/zinc/16/75/02/532167502.db2.gz	ZHIWDCGTKYHLGO-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C=CCN(CC=C)C(=O)[C@H](C)[NH+]1CCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000735419590	598252553	/nfs/dbraw/zinc/25/25/53/598252553.db2.gz	WZKHHZZCJDHCII-INIZCTEOSA-N	1	1	381.484	1.578	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NCC[NH+]1CCSCC1	ZINC000735418190	598783544	/nfs/dbraw/zinc/78/35/44/598783544.db2.gz	DAAAYZCYGHIFHX-UHFFFAOYSA-N	1	1	387.513	1.613	20	30		GDEDMO
COc1ccc(C[NH+]2CCN(c3ccc(C#N)cn3)CC2)cc1-c1nn[nH]n1	ZINC000826195081	607489257	/nfs/dbraw/zinc/48/92/57/607489257.db2.gz	HCWDBVGXIBOIJO-UHFFFAOYSA-N	1	1	376.424	1.464	20	30		GDEDMO
N#Cc1ccc2ncc(CN3CC[NH+](Cc4ccc(-c5nn[nH]n5)cc4)CC3)n2c1	ZINC000826386424	608502680	/nfs/dbraw/zinc/50/26/80/608502680.db2.gz	DDSUZTBJOZJRPS-UHFFFAOYSA-N	1	1	399.462	1.704	20	30		GDEDMO
C[C@H](C#N)Oc1ccc(C[NH+]2CCN(c3ccc(-c4nn[nH]n4)cn3)CC2)cc1	ZINC000824034636	608516103	/nfs/dbraw/zinc/51/61/03/608516103.db2.gz	MIGUYDKDPYXICU-OAHLLOKOSA-N	1	1	390.451	1.875	20	30		GDEDMO
CS(=O)(=O)c1ccc(C[NH2+]CCS(=O)(=O)c2cccc(C#N)c2)s1	ZINC000566123296	650828992	/nfs/dbraw/zinc/82/89/92/650828992.db2.gz	FHNKVZGKZDVCOQ-UHFFFAOYSA-N	1	1	384.504	1.587	20	30		GDEDMO
C[C@@H]1CN(C(=O)NCc2ccc(S(C)(=O)=O)s2)CC[N@H+]1CC(C)(C)O	ZINC000330984014	645447474	/nfs/dbraw/zinc/44/74/74/645447474.db2.gz	YEPRZBNJISLIJM-GFCCVEGCSA-N	1	1	389.543	1.343	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(S(=O)(=O)c3cccc(Br)c3C#N)C[C@@H]2C1	ZINC000916662199	660198310	/nfs/dbraw/zinc/19/83/10/660198310.db2.gz	OKTFAXFRPQZZBN-NEPJUHHUSA-N	1	1	384.299	1.893	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(OCC(F)(F)F)nc2)CC1	ZINC000921438093	660300525	/nfs/dbraw/zinc/30/05/25/660300525.db2.gz	PYQDPYIWPUXFBA-UHFFFAOYSA-N	1	1	377.388	1.399	20	30		GDEDMO
N#Cc1ccc(Br)c(C[NH2+]CCS(=O)(=O)N2CCOCC2)c1	ZINC000921693289	660323502	/nfs/dbraw/zinc/32/35/02/660323502.db2.gz	GAAZEZDXSHTYCU-UHFFFAOYSA-N	1	1	388.287	1.072	20	30		GDEDMO
Cc1[nH+]ccn1CCCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000498217565	648052265	/nfs/dbraw/zinc/05/22/65/648052265.db2.gz	AESHBBJPQTXRIV-UHFFFAOYSA-N	1	1	390.241	1.971	20	30		GDEDMO
C=CCn1cc(C[NH2+]C[C@H](O)COc2cc(F)cc(Br)c2)nn1	ZINC000580064920	651892614	/nfs/dbraw/zinc/89/26/14/651892614.db2.gz	XSEVBDUISQILRH-AWEZNQCLSA-N	1	1	385.237	1.895	20	30		GDEDMO
C[C@@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@H+]1C	ZINC000580103347	651897384	/nfs/dbraw/zinc/89/73/84/651897384.db2.gz	DTUCXGZTTHPLNE-MFKMUULPSA-N	1	1	379.258	1.858	20	30		GDEDMO
C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@H](c1cccs1)N1CC[NH+](C)CC1	ZINC000584422693	652069547	/nfs/dbraw/zinc/06/95/47/652069547.db2.gz	JSEKIXWICWBPPQ-LSDHHAIUSA-N	1	1	385.559	1.105	20	30		GDEDMO
C[C@@H](CCC#N)C[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1	ZINC000602434739	652636899	/nfs/dbraw/zinc/63/68/99/652636899.db2.gz	PFTRBCPLRQRRRK-ZDUSSCGKSA-N	1	1	379.511	1.937	20	30		GDEDMO
C#CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Br)cc2)CC1	ZINC000747823924	654792542	/nfs/dbraw/zinc/79/25/42/654792542.db2.gz	GCQYFNPRCZTYEM-UHFFFAOYSA-N	1	1	378.270	1.849	20	30		GDEDMO
C#CCN1CCN(C(=O)C[NH2+][C@@H](CCO)c2ccccc2Br)CC1	ZINC000782103743	654824198	/nfs/dbraw/zinc/82/41/98/654824198.db2.gz	ULORMCHMFRLGOB-KRWDZBQOSA-N	1	1	394.313	1.240	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=C1CSCCc2ccccc21	ZINC000759187392	655079365	/nfs/dbraw/zinc/07/93/65/655079365.db2.gz	OEDAOFUFXSKUNW-UHFFFAOYSA-N	1	1	378.567	1.866	20	30		GDEDMO
COC(=O)CC[N@H+](CC(=O)NCCC#N)Cc1cccc(Br)c1	ZINC000792328343	655090353	/nfs/dbraw/zinc/09/03/53/655090353.db2.gz	WHZCLCPTYIDRHT-UHFFFAOYSA-N	1	1	382.258	1.844	20	30		GDEDMO
COC(=O)CC[N@@H+](CC(=O)NCCC#N)Cc1cccc(Br)c1	ZINC000792328343	655090354	/nfs/dbraw/zinc/09/03/54/655090354.db2.gz	WHZCLCPTYIDRHT-UHFFFAOYSA-N	1	1	382.258	1.844	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000837009748	655163239	/nfs/dbraw/zinc/16/32/39/655163239.db2.gz	WLHDFTPGVWKKHT-LBPRGKRZSA-N	1	1	381.274	1.573	20	30		GDEDMO
C#CCO[C@H](C)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000837009744	655163345	/nfs/dbraw/zinc/16/33/45/655163345.db2.gz	WLHDFTPGVWKKHT-GFCCVEGCSA-N	1	1	381.274	1.573	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@H](CO)Cc1ccccc1Br	ZINC000838623870	655221121	/nfs/dbraw/zinc/22/11/21/655221121.db2.gz	SZJCUWCNGDYGNR-OAHLLOKOSA-N	1	1	396.329	1.854	20	30		GDEDMO
Cc1cc2c(c(Br)c1)NC(=O)C2=NNCCC[NH+]1CCOCC1	ZINC000799490876	655292435	/nfs/dbraw/zinc/29/24/35/655292435.db2.gz	XWGMNUWEKPCAPB-UHFFFAOYSA-N	1	1	381.274	1.726	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)CS(=O)(=O)c1cccc(Br)c1	ZINC000818609009	655377389	/nfs/dbraw/zinc/37/73/89/655377389.db2.gz	GBEWZQCEZOJFLK-UHFFFAOYSA-N	1	1	387.299	1.294	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)CS(=O)(=O)c1cccc(Br)c1	ZINC000818609009	655377390	/nfs/dbraw/zinc/37/73/90/655377390.db2.gz	GBEWZQCEZOJFLK-UHFFFAOYSA-N	1	1	387.299	1.294	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)Nc2cc[nH+]c(N(C)C)c2)s1	ZINC000820587905	655412127	/nfs/dbraw/zinc/41/21/27/655412127.db2.gz	FKMHACQUQHWFMB-UHFFFAOYSA-N	1	1	380.495	1.855	20	30		GDEDMO
C#C[C@@H](NC(=O)N1CC[N@@H+](CCO)C[C@@H]1C)c1ccc(Br)cc1	ZINC000820610620	655412658	/nfs/dbraw/zinc/41/26/58/655412658.db2.gz	CGXLOZFOSDVMNR-XJKSGUPXSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#C[C@@H](NC(=O)N1CC[N@H+](CCO)C[C@@H]1C)c1ccc(Br)cc1	ZINC000820610620	655412660	/nfs/dbraw/zinc/41/26/60/655412660.db2.gz	CGXLOZFOSDVMNR-XJKSGUPXSA-N	1	1	380.286	1.831	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CC[N@@H+]2C(C)(C)C)s1	ZINC000824362136	655474420	/nfs/dbraw/zinc/47/44/20/655474420.db2.gz	ZALIJWANCBZVAT-ZDUSSCGKSA-N	1	1	385.555	1.744	20	30		GDEDMO
CN(CC[NH+]1CC2(C1)CCOCC2)S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000867859525	656126595	/nfs/dbraw/zinc/12/65/95/656126595.db2.gz	UQFSJVRNLYVAHL-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@H+](C3CC3)C2)s1	ZINC000874457532	656471273	/nfs/dbraw/zinc/47/12/73/656471273.db2.gz	PDNSUZWGFNWFBO-AWEZNQCLSA-N	1	1	383.539	1.450	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2ccc(OC)c(I)n2)C1	ZINC000923565374	656571207	/nfs/dbraw/zinc/57/12/07/656571207.db2.gz	AOVRVFMJOQKTRM-NSHDSACASA-N	1	1	399.232	1.522	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(OC)c(I)n2)C1	ZINC000923565374	656571210	/nfs/dbraw/zinc/57/12/10/656571210.db2.gz	AOVRVFMJOQKTRM-NSHDSACASA-N	1	1	399.232	1.522	20	30		GDEDMO
CCCCCCCS(=O)(=O)N[C@H]1CCC[N@H+](CCN2CCOCC2)C1	ZINC000882799472	657233228	/nfs/dbraw/zinc/23/32/28/657233228.db2.gz	DXXAYKDUKPSLFT-SFHVURJKSA-N	1	1	375.579	1.673	20	30		GDEDMO
CCCCCCCS(=O)(=O)N[C@H]1CCC[N@@H+](CCN2CCOCC2)C1	ZINC000882799472	657233241	/nfs/dbraw/zinc/23/32/41/657233241.db2.gz	DXXAYKDUKPSLFT-SFHVURJKSA-N	1	1	375.579	1.673	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1nc(Cl)ncc1C#N)CCC2	ZINC001164814129	720216159	/nfs/dbraw/zinc/21/61/59/720216159.db2.gz	SWQWNGIWBBDVQH-UHFFFAOYSA-N	1	1	387.875	1.809	20	30		GDEDMO
COc1ccnc(N2CCCn3c(=O)cc(C[N@@H+](C)C(C)C)nc3C2)c1C#N	ZINC001164812825	720218958	/nfs/dbraw/zinc/21/89/58/720218958.db2.gz	JIVOQRJMQMQAQC-UHFFFAOYSA-N	1	1	382.468	1.769	20	30		GDEDMO
Cc1nc(C#N)cc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1	ZINC001164747119	720859387	/nfs/dbraw/zinc/85/93/87/720859387.db2.gz	HZKQQSKEADGYOD-BHIYHBOVSA-N	1	1	378.484	1.628	20	30		GDEDMO
COC(=O)c1cc(C#N)cnc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1	ZINC001164880416	721177615	/nfs/dbraw/zinc/17/76/15/721177615.db2.gz	WKHMYHYKMMAIMQ-ROUUACIJSA-N	1	1	393.447	1.615	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1C[C@@H]2C[N@H+](Cc3cnn(C)c3)CC[C@@H]2C1	ZINC001164764656	721235885	/nfs/dbraw/zinc/23/58/85/721235885.db2.gz	PJEMMNBOXMAPMZ-CVEARBPZSA-N	1	1	376.468	1.474	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@H]2[C@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001571285435	945916173	/nfs/dbraw/zinc/91/61/73/945916173.db2.gz	DOSQWGZFSHAKGY-AEIGPULVSA-N	1	1	387.875	1.730	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CC[C@@H]3CN(C(=O)c4c[nH]c(-c5nn[nH]n5)c4)[C@@H]3C2)cc1	ZINC001571287586	945976256	/nfs/dbraw/zinc/97/62/56/945976256.db2.gz	FMFKPYMCIYOORE-CRAIPNDOSA-N	1	1	388.435	1.413	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N(CC)[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573285684	946784887	/nfs/dbraw/zinc/78/48/87/946784887.db2.gz	LEKHLWQATRYFCX-QAPCUYQASA-N	1	1	382.468	1.328	20	30		GDEDMO
C#CCOCCC(=O)NCC[C@@H]1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573288500	946866722	/nfs/dbraw/zinc/86/67/22/946866722.db2.gz	LRZGEFBIJRHSPY-MRXNPFEDSA-N	1	1	382.468	1.235	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573288666	946872941	/nfs/dbraw/zinc/87/29/41/946872941.db2.gz	XKYRHFAMRLAYCX-ZFWWWQNUSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573288666	946872951	/nfs/dbraw/zinc/87/29/51/946872951.db2.gz	XKYRHFAMRLAYCX-ZFWWWQNUSA-N	1	1	386.431	1.125	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC2(C[NH+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)CC1	ZINC001573565484	947007469	/nfs/dbraw/zinc/00/74/69/947007469.db2.gz	RHHBUTOHTIUBJS-CYBMUJFWSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)C1	ZINC001573566352	947023596	/nfs/dbraw/zinc/02/35/96/947023596.db2.gz	BLSKKVXWDSUFLZ-YWZLYKJASA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@@H](C[N@@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573566365	947024428	/nfs/dbraw/zinc/02/44/28/947024428.db2.gz	BNHAIDCLVOWBHK-KBPBESRZSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H](C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573567145	947039168	/nfs/dbraw/zinc/03/91/68/947039168.db2.gz	IZAZJFCFLZARAQ-KGLIPLIRSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@H]21	ZINC001573570854	947094958	/nfs/dbraw/zinc/09/49/58/947094958.db2.gz	VTQSNSPDOWZSAN-ISTRZQFTSA-N	1	1	383.431	1.588	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1(C)C	ZINC001573575346	947137507	/nfs/dbraw/zinc/13/75/07/947137507.db2.gz	XLJFNCFEOIMAAP-WBMJQRKESA-N	1	1	385.447	1.882	20	30		GDEDMO
C=C[C@@](C)(CC)C(=O)N(C)C[C@H](O)C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573306574	947172657	/nfs/dbraw/zinc/17/26/57/947172657.db2.gz	LKONWHWLHXCSTB-XLIONFOSSA-N	1	1	386.500	1.720	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573584182	947213697	/nfs/dbraw/zinc/21/36/97/947213697.db2.gz	QZEBQSYUMOMBIN-PLYYQAHHSA-N	1	1	379.468	1.886	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)C2	ZINC001573586933	947296556	/nfs/dbraw/zinc/29/65/56/947296556.db2.gz	UQTXCEPGOJCUIB-UHYGZKCKSA-N	1	1	383.431	1.636	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N(C)[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573334915	947466968	/nfs/dbraw/zinc/46/69/68/947466968.db2.gz	JKHQWPXGHMRHLH-MAUKXSAKSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCOCC(=O)N1CCC[C@H]2[C@H]1CCN2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573336187	947504163	/nfs/dbraw/zinc/50/41/63/947504163.db2.gz	KQCHCAPWUQBZBS-DLBZAZTESA-N	1	1	383.456	1.424	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)C#CC2CC2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575866543	949415273	/nfs/dbraw/zinc/41/52/73/949415273.db2.gz	GPEHOWUQNZRPAH-UGSOOPFHSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)C#CC2CC2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575866543	949415286	/nfs/dbraw/zinc/41/52/86/949415286.db2.gz	GPEHOWUQNZRPAH-UGSOOPFHSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2c[nH]c(C#N)c2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575886491	949888974	/nfs/dbraw/zinc/88/89/74/949888974.db2.gz	MRHXNVMYDLTIQR-ABAIWWIYSA-N	1	1	377.412	1.249	20	30		GDEDMO
N#Cc1cc(Cl)ccc1S(=O)(=O)N1CC[NH+](CC2CCOCC2)CC1	ZINC000173175514	530624931	/nfs/dbraw/zinc/62/49/31/530624931.db2.gz	YSRIHJCDZOVONA-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
CC[C@H]1C[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000519551116	531215117	/nfs/dbraw/zinc/21/51/17/531215117.db2.gz	DAYWKCGCZOMWQB-ZDUSSCGKSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[C@H]1C[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000519551116	531215122	/nfs/dbraw/zinc/21/51/22/531215122.db2.gz	DAYWKCGCZOMWQB-ZDUSSCGKSA-N	1	1	379.258	1.812	20	30		GDEDMO
C=CC[N@H+](C)CCN(CC)CC(=O)Nc1cc(S(N)(=O)=O)ccc1Cl	ZINC000411635697	531332504	/nfs/dbraw/zinc/33/25/04/531332504.db2.gz	BZJFXCMAJRYHGN-UHFFFAOYSA-N	1	1	388.921	1.366	20	30		GDEDMO
C[C@@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@H](C)[N@H+]1C	ZINC000293275712	531412584	/nfs/dbraw/zinc/41/25/84/531412584.db2.gz	AHHRUFKVXHEPPZ-PHIMTYICSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1CN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C[C@H](C)[N@@H+]1C	ZINC000293275712	531412587	/nfs/dbraw/zinc/41/25/87/531412587.db2.gz	AHHRUFKVXHEPPZ-PHIMTYICSA-N	1	1	379.258	1.810	20	30		GDEDMO
CC[N@@H+](CCO)CCNS(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000295152674	531530101	/nfs/dbraw/zinc/53/01/01/531530101.db2.gz	NSGCUHLVVGXJOU-UHFFFAOYSA-N	1	1	394.266	1.052	20	30		GDEDMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)[C@@H](C)C1	ZINC000451037934	531536744	/nfs/dbraw/zinc/53/67/44/531536744.db2.gz	LZMVPRGDASKQCK-QWHCGFSZSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@@H](O)C[N@H+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)[C@@H](C)C1	ZINC000451037934	531536750	/nfs/dbraw/zinc/53/67/50/531536750.db2.gz	LZMVPRGDASKQCK-QWHCGFSZSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[N@H+]1CCC[C@@H](CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000559628390	531606169	/nfs/dbraw/zinc/60/61/69/531606169.db2.gz	FTYXEDHTFUATMC-NSHDSACASA-N	1	1	379.258	1.717	20	30		GDEDMO
Cc1ncsc1C[N@H+](C)C[C@H]1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)C1	ZINC000282223311	531722795	/nfs/dbraw/zinc/72/27/95/531722795.db2.gz	AYBSEJXCLQACCP-UKRRQHHQSA-N	1	1	385.559	1.684	20	30		GDEDMO
Cc1cc(NC[C@@]2(O)CCSC2)c(C#N)c(NC[C@@]2(O)CCSC2)[nH+]1	ZINC000596149207	531909837	/nfs/dbraw/zinc/90/98/37/531909837.db2.gz	RIHDGXOBFMTTJJ-IRXDYDNUSA-N	1	1	380.539	1.822	20	30		GDEDMO
C[C@@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419671571	531951400	/nfs/dbraw/zinc/95/14/00/531951400.db2.gz	GIBNAMZISKBQHT-YGRLFVJLSA-N	1	1	391.269	1.858	20	30		GDEDMO
C[N@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2)C1	ZINC000369673100	531970197	/nfs/dbraw/zinc/97/01/97/531970197.db2.gz	BVBUOVQGAVXKHL-INIZCTEOSA-N	1	1	382.917	1.612	20	30		GDEDMO
CC[N@H+](CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCOC(C)(C)C1	ZINC000329796250	532109015	/nfs/dbraw/zinc/10/90/15/532109015.db2.gz	WUPRULBOGSSTHS-OLZOCXBDSA-N	1	1	375.491	1.324	20	30		GDEDMO
CC[N@@H+](CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCOC(C)(C)C1	ZINC000329796250	532109020	/nfs/dbraw/zinc/10/90/20/532109020.db2.gz	WUPRULBOGSSTHS-OLZOCXBDSA-N	1	1	375.491	1.324	20	30		GDEDMO
N#Cc1c(NC(=O)CC[N@@H+]2CC[C@@H](S(N)(=O)=O)C2)sc2c1CCCC2	ZINC000331510210	532147649	/nfs/dbraw/zinc/14/76/49/532147649.db2.gz	FHYSKUMWXCHQRY-LLVKDONJSA-N	1	1	382.511	1.190	20	30		GDEDMO
C[N@H+]1C[C@@H]2CCCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@@H]2C1	ZINC000425820665	532156005	/nfs/dbraw/zinc/15/60/05/532156005.db2.gz	OXXFZIXQBVCELP-XHDPSFHLSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[N@H+]1CC[C@H]2OCCN(C(=O)COc3cccc(Br)c3C#N)[C@H]2C1	ZINC000333036668	532216965	/nfs/dbraw/zinc/21/69/65/532216965.db2.gz	DGEGXXUHCQHQJS-GOEBONIOSA-N	1	1	394.269	1.631	20	30		GDEDMO
CCN(C[C@@H](C)C#N)C(=O)C[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000736513535	598249169	/nfs/dbraw/zinc/24/91/69/598249169.db2.gz	PTACPIRFSCOWEM-HNNXBMFYSA-N	1	1	397.483	1.718	20	30		GDEDMO
C=CCN(CC=C)C(=O)C[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735419666	598250115	/nfs/dbraw/zinc/25/01/15/598250115.db2.gz	YUDUZMQFTNWKHZ-UHFFFAOYSA-N	1	1	382.468	1.911	20	30		GDEDMO
N#Cc1ccc(CN2CC[NH+](C[C@H](O)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1	ZINC000822825356	606849427	/nfs/dbraw/zinc/84/94/27/606849427.db2.gz	BVMOJJAEKQOZLN-FQEVSTJZSA-N	1	1	389.463	1.590	20	30		GDEDMO
COCC[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)C[C@H](O)c1ccc(C#N)cc1	ZINC000821690484	606889851	/nfs/dbraw/zinc/88/98/51/606889851.db2.gz	NIYFYXRAONSFIV-IBGZPJMESA-N	1	1	378.436	1.920	20	30		GDEDMO
CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)C1	ZINC000328947961	645290911	/nfs/dbraw/zinc/29/09/11/645290911.db2.gz	VYUUWHPHQNQFBC-JKSUJKDBSA-N	1	1	375.535	1.361	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C#N)c(Br)c3)C[C@@H]2C1	ZINC000916663305	660198280	/nfs/dbraw/zinc/19/82/80/660198280.db2.gz	AFGKQNJBGBGMKK-OLZOCXBDSA-N	1	1	384.299	1.893	20	30		GDEDMO
CC[N@H+]1C[C@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccsc3C#N)C2)[C@@H]1C(C)C	ZINC000920303904	660269792	/nfs/dbraw/zinc/26/97/92/660269792.db2.gz	TXTKGKDZHCVAFN-OMNBBPDLSA-N	1	1	383.539	1.768	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@@H]2CCCC[N@@H+]2CCO)cc1Br	ZINC000452378781	647321779	/nfs/dbraw/zinc/32/17/79/647321779.db2.gz	PFIGYVVFIUDZGP-AWEZNQCLSA-N	1	1	396.285	1.663	20	30		GDEDMO
C[C@@H](NC(=O)COc1cccc(Br)c1C#N)[C@@H]1C[N@H+](C)CCO1	ZINC000590680606	652140229	/nfs/dbraw/zinc/14/02/29/652140229.db2.gz	GSDPCZWXRVULQG-ABAIWWIYSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@@H](NC(=O)COc1cccc(Br)c1C#N)[C@@H]1C[N@@H+](C)CCO1	ZINC000590680606	652140230	/nfs/dbraw/zinc/14/02/30/652140230.db2.gz	GSDPCZWXRVULQG-ABAIWWIYSA-N	1	1	382.258	1.535	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)c(C(F)(F)F)c1	ZINC000594478382	652304411	/nfs/dbraw/zinc/30/44/11/652304411.db2.gz	RRCILAZOJXJKOF-NWDGAFQWSA-N	1	1	375.372	1.017	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)c(C(F)(F)F)c1	ZINC000594478382	652304413	/nfs/dbraw/zinc/30/44/13/652304413.db2.gz	RRCILAZOJXJKOF-NWDGAFQWSA-N	1	1	375.372	1.017	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NCc1ccc(C[N@@H+]2CC[C@@H](O)C2)cc1	ZINC000594817588	652372383	/nfs/dbraw/zinc/37/23/83/652372383.db2.gz	TXZQGDJQJRUOAQ-OAHLLOKOSA-N	1	1	377.491	1.665	20	30		GDEDMO
C#CC[N@@H+](CCN1C(=O)CNC1=O)[C@@H]1CCOc2ccc(Br)cc21	ZINC000733196615	654502113	/nfs/dbraw/zinc/50/21/13/654502113.db2.gz	DZOPMTPAOKVWRO-CQSZACIVSA-N	1	1	392.253	1.760	20	30		GDEDMO
C#CC[N@H+](CCN1C(=O)CNC1=O)[C@@H]1CCOc2ccc(Br)cc21	ZINC000733196615	654502115	/nfs/dbraw/zinc/50/21/15/654502115.db2.gz	DZOPMTPAOKVWRO-CQSZACIVSA-N	1	1	392.253	1.760	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)Cc2cc3c(cc2Br)OCCO3)CC1	ZINC000744431925	654730103	/nfs/dbraw/zinc/73/01/03/654730103.db2.gz	WXOUHVYZTNRJNM-UHFFFAOYSA-N	1	1	393.281	1.930	20	30		GDEDMO
CC(=NNC(=S)NCCC[NH+]1CCOCC1)c1ccc([S@@](C)=O)cc1	ZINC000746370346	654758290	/nfs/dbraw/zinc/75/82/90/654758290.db2.gz	JCCXOPPUJAXPFJ-RUZDIDTESA-N	1	1	382.555	1.334	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1CC[N@H+](CCCOCC)C[C@H]1C	ZINC000806224754	655061520	/nfs/dbraw/zinc/06/15/20/655061520.db2.gz	SIPHXAWSGQTUDW-TZMCWYRMSA-N	1	1	390.322	1.264	20	30		GDEDMO
CC(=NNC(=S)NCCC[NH+]1CCOCC1)c1nc2c(s1)CCCC2	ZINC000761252809	655139087	/nfs/dbraw/zinc/13/90/87/655139087.db2.gz	LLAFYEXCKQTKGW-UHFFFAOYSA-N	1	1	381.571	1.932	20	30		GDEDMO
C=CCN1CC[C@@H]([N@@H+](C)Cn2nc(Br)c(=O)c3ccccc32)C1=O	ZINC000799142015	655285487	/nfs/dbraw/zinc/28/54/87/655285487.db2.gz	ILNZKKHTBUEPSR-CQSZACIVSA-N	1	1	391.269	1.835	20	30		GDEDMO
CCCC[C@H](ON=C(C)C)C(=O)N(CC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1	ZINC000768238283	655317371	/nfs/dbraw/zinc/31/73/71/655317371.db2.gz	QSUBCEDCWLQLOX-CVEARBPZSA-N	1	1	375.535	1.535	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1ccc(-n2cc(Br)cn2)nn1	ZINC000818599492	655377256	/nfs/dbraw/zinc/37/72/56/655377256.db2.gz	TZMLZSJRIRLORU-UHFFFAOYSA-N	1	1	377.246	1.110	20	30		GDEDMO
CON(C)C(=O)[C@H](CCSC)[NH2+]CCS(=O)(=O)c1cccc(C#N)c1	ZINC000819171138	655387412	/nfs/dbraw/zinc/38/74/12/655387412.db2.gz	FKIHUARAFHGUFH-HNNXBMFYSA-N	1	1	385.511	1.063	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2C[C@@H](C)[N@H+](C3CC3)C2)s1	ZINC000820720203	655414355	/nfs/dbraw/zinc/41/43/55/655414355.db2.gz	FSEKZIZBURVMJI-CHWSQXEVSA-N	1	1	383.539	1.496	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2C[N@@H+](C3CC3)C[C@@H]2C)s1	ZINC000820831377	655417888	/nfs/dbraw/zinc/41/78/88/655417888.db2.gz	JZEFDQLVGIHETB-WFASDCNBSA-N	1	1	383.539	1.354	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)s1	ZINC000823390735	655462037	/nfs/dbraw/zinc/46/20/37/655462037.db2.gz	NGHIPRBKOFGFNC-AGUYFDCRSA-N	1	1	383.539	1.496	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cc(Br)c2ncc(C=O)n2c1	ZINC000861838045	655831722	/nfs/dbraw/zinc/83/17/22/655831722.db2.gz	OYTMNKGJVGNYFO-UHFFFAOYSA-N	1	1	377.242	1.594	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@@H+]2CCCC[C@H]2C)s1	ZINC000874041383	656438501	/nfs/dbraw/zinc/43/85/01/656438501.db2.gz	ULFZNFORURCRFX-CQSZACIVSA-N	1	1	385.555	1.746	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)C1	ZINC000923582560	656571864	/nfs/dbraw/zinc/57/18/64/656571864.db2.gz	IMMGSOGDHCEIQA-CABCVRRESA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)C1	ZINC000923582560	656571867	/nfs/dbraw/zinc/57/18/67/656571867.db2.gz	IMMGSOGDHCEIQA-CABCVRRESA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)C1	ZINC000923592691	656573519	/nfs/dbraw/zinc/57/35/19/656573519.db2.gz	BRNAGGSDFZMKPS-MRXNPFEDSA-N	1	1	392.297	1.783	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)C1	ZINC000923592691	656573521	/nfs/dbraw/zinc/57/35/21/656573521.db2.gz	BRNAGGSDFZMKPS-MRXNPFEDSA-N	1	1	392.297	1.783	20	30		GDEDMO
C#CC[C@H](CO)NC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000879818382	656831767	/nfs/dbraw/zinc/83/17/67/656831767.db2.gz	OGUFYDWRCNDSCF-CYBMUJFWSA-N	1	1	396.289	1.102	20	30		GDEDMO
C#CC[NH+]1CCC(NC(=O)c2cccc(I)c2O)CC1	ZINC000928653809	656920609	/nfs/dbraw/zinc/92/06/09/656920609.db2.gz	BNIXGFQJVNIVPE-UHFFFAOYSA-N	1	1	384.217	1.824	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)NCc2ccc(S(C)(=O)=O)c(Cl)c2)C1	ZINC000884295814	657343504	/nfs/dbraw/zinc/34/35/04/657343504.db2.gz	HKWZTNKGMORMJG-AWEZNQCLSA-N	1	1	383.901	1.640	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)NCc2ccc(S(C)(=O)=O)c(Cl)c2)C1	ZINC000884295814	657343512	/nfs/dbraw/zinc/34/35/12/657343512.db2.gz	HKWZTNKGMORMJG-AWEZNQCLSA-N	1	1	383.901	1.640	20	30		GDEDMO
Nc1nc(N)[nH+]c(N2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)n1	ZINC000896391604	658774649	/nfs/dbraw/zinc/77/46/49/658774649.db2.gz	MHUIFEHJGPOTOL-ZXZARUISSA-N	1	1	378.227	1.643	20	30		GDEDMO
COCC[N@H+](C)CCNS(=O)(=O)c1ccc(Br)c(C#N)c1	ZINC000907144130	659680653	/nfs/dbraw/zinc/68/06/53/659680653.db2.gz	XVABSIUZXLSTNZ-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
COCC[N@@H+](C)CCNS(=O)(=O)c1ccc(Br)c(C#N)c1	ZINC000907144130	659680654	/nfs/dbraw/zinc/68/06/54/659680654.db2.gz	XVABSIUZXLSTNZ-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
COCCN1CC[N@H+](C)C2(CCN(c3[nH]ccc4ncc(C#N)c3-4)CC2)C1=O	ZINC001164639136	719278715	/nfs/dbraw/zinc/27/87/15/719278715.db2.gz	HWTKFLHQLVUNQM-UHFFFAOYSA-N	1	1	382.468	1.194	20	30		GDEDMO
COCCN1CC[N@@H+](C)C2(CCN(c3[nH]ccc4ncc(C#N)c3-4)CC2)C1=O	ZINC001164639136	719278721	/nfs/dbraw/zinc/27/87/21/719278721.db2.gz	HWTKFLHQLVUNQM-UHFFFAOYSA-N	1	1	382.468	1.194	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc4c(cc3C#N)CCCC4)C2)C1	ZINC001164720592	720285879	/nfs/dbraw/zinc/28/58/79/720285879.db2.gz	BDJFTOVAYJAAKS-QFIPXVFZSA-N	1	1	397.523	1.497	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc4c(cc3C#N)CCCC4)C2)C1	ZINC001164720592	720285895	/nfs/dbraw/zinc/28/58/95/720285895.db2.gz	BDJFTOVAYJAAKS-QFIPXVFZSA-N	1	1	397.523	1.497	20	30		GDEDMO
N#Cc1cc(C#N)c(N2CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc1Cl	ZINC001164740111	720691279	/nfs/dbraw/zinc/69/12/79/720691279.db2.gz	QCKYXLVPLHWPSR-GJZGRUSLSA-N	1	1	381.827	1.610	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C1)CCCC2	ZINC001164740382	720758102	/nfs/dbraw/zinc/75/81/02/720758102.db2.gz	KLHKOQFNXYQSMN-MSOLQXFVSA-N	1	1	376.464	1.964	20	30		GDEDMO
N#Cc1c(Cl)ncnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164740816	720817951	/nfs/dbraw/zinc/81/79/51/720817951.db2.gz	LIXMMGATXPPZIJ-YQQAZPJKSA-N	1	1	398.902	1.973	20	30		GDEDMO
N#Cc1c[nH]c2nc(N3CC[N@H+]4C[C@H](OCc5cccnc5)C[C@H]4C3)ncc12	ZINC001164865766	721122983	/nfs/dbraw/zinc/12/29/83/721122983.db2.gz	PHDKYLLFFITNIN-DLBZAZTESA-N	1	1	375.436	1.704	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ncc(Cl)nc3C#N)CC2)C1	ZINC001164868938	721265667	/nfs/dbraw/zinc/26/56/67/721265667.db2.gz	GOGIEVAPEXVUQQ-UHFFFAOYSA-N	1	1	392.891	1.009	20	30		GDEDMO
COc1cc(C#N)nc(N2CC[C@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)c1	ZINC001164890415	721415239	/nfs/dbraw/zinc/41/52/39/721415239.db2.gz	SNPKLOZLGYNZIO-RXVVDRJESA-N	1	1	385.512	1.727	20	30		GDEDMO
N#Cc1c[nH]c2ncnc(N3CC[C@@H]4C[N@@H+](Cc5cccnc5)CCO[C@H]4C3)c12	ZINC001164979195	722099914	/nfs/dbraw/zinc/09/99/14/722099914.db2.gz	HJCBSETXNVNABQ-AEFFLSMTSA-N	1	1	389.463	1.952	20	30		GDEDMO
N#Cc1ccc([N+](=O)[O-])c(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)n1	ZINC001164982156	722116326	/nfs/dbraw/zinc/11/63/26/722116326.db2.gz	WCGSPECUSVUBID-VQIMIIECSA-N	1	1	394.435	1.984	20	30		GDEDMO
N#Cc1c[nH]c2nc(N3CC[C@H]4C[N@@H+](Cc5cccnc5)CCO[C@H]4C3)ncc12	ZINC001164982007	722134542	/nfs/dbraw/zinc/13/45/42/722134542.db2.gz	QQSSJUFGCGTINF-LPHOPBHVSA-N	1	1	389.463	1.952	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC(C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2F)CC1	ZINC001571260550	945417603	/nfs/dbraw/zinc/41/76/03/945417603.db2.gz	WLCXJTZLQAXROO-CYBMUJFWSA-N	1	1	385.447	1.836	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@H]2C[C@H]3C[C@@H](C2)N(c2cc[nH+]cc2-c2nn[nH]n2)C3)c[nH]1	ZINC001571293781	946115807	/nfs/dbraw/zinc/11/58/07/946115807.db2.gz	RMSSORCHEGEJSE-WHOFXGATSA-N	1	1	389.423	1.249	20	30		GDEDMO
CC(C)[C@H]1CN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC[N@@H+]1Cc1ccccc1	ZINC001571294124	946125468	/nfs/dbraw/zinc/12/54/68/946125468.db2.gz	BEIWUOHJFDOFLC-QGZVFWFLSA-N	1	1	389.467	1.875	20	30		GDEDMO
CC(C)[C@H]1CN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC[N@H+]1Cc1ccccc1	ZINC001571294124	946125475	/nfs/dbraw/zinc/12/54/75/946125475.db2.gz	BEIWUOHJFDOFLC-QGZVFWFLSA-N	1	1	389.467	1.875	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC(C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)c(F)c2)CC1	ZINC001573565984	947018680	/nfs/dbraw/zinc/01/86/80/947018680.db2.gz	YFLLBOPFYOXRRT-CYBMUJFWSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573566594	947027879	/nfs/dbraw/zinc/02/78/79/947027879.db2.gz	DIIYUYXRWFPAPE-ZFWWWQNUSA-N	1	1	385.447	1.978	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@H]2[C@H](CCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573295935	947030525	/nfs/dbraw/zinc/03/05/25/947030525.db2.gz	XTJVKPWUFFPLEQ-IUODEOHRSA-N	1	1	375.864	1.874	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)C1	ZINC001573566902	947033193	/nfs/dbraw/zinc/03/31/93/947033193.db2.gz	HHYFSNMJGXYWFT-ACJLOTCBSA-N	1	1	385.497	1.902	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1	ZINC001573567634	947049926	/nfs/dbraw/zinc/04/99/26/947049926.db2.gz	PPPPOCNUSFAAJJ-FOIQADDNSA-N	1	1	379.468	1.841	20	30		GDEDMO
C=C[C@@H](CC)CC(=O)NC[C@]1(C)CN(c2cc[nH+]cc2-c2nn[nH]n2)CCO1	ZINC001573314956	947241098	/nfs/dbraw/zinc/24/10/98/947241098.db2.gz	INTMFBPZLVEPOS-IFXJQAMLSA-N	1	1	385.472	1.576	20	30		GDEDMO
C=CCCCCC[NH+]1CC2(C1)C[C@@H](NC(=O)c1ccc(-c3nn[nH]n3)[nH]1)CO2	ZINC001573334467	947454933	/nfs/dbraw/zinc/45/49/33/947454933.db2.gz	DFONGKFJOJAVMK-CQSZACIVSA-N	1	1	385.472	1.514	20	30		GDEDMO
C=CCOCC(=O)N1CCC[C@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573343311	947555750	/nfs/dbraw/zinc/55/57/50/947555750.db2.gz	MTQKDGIXLSLJGP-QGZVFWFLSA-N	1	1	384.484	1.740	20	30		GDEDMO
C=CCOCC(=O)N1CCC(C[N@H+](C)Cc2ccc(-c3nn[nH]n3)s2)CC1	ZINC001573343498	947560072	/nfs/dbraw/zinc/56/00/72/947560072.db2.gz	QBCCDLMUQPKANP-UHFFFAOYSA-N	1	1	390.513	1.801	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NCC1=CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)CC1	ZINC001573351293	947612319	/nfs/dbraw/zinc/61/23/19/947612319.db2.gz	PMZNZEDGNSOOAM-MOPGFXCFSA-N	1	1	394.479	1.706	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575892659	950079927	/nfs/dbraw/zinc/07/99/27/950079927.db2.gz	YQNZOYHSXFSIGP-RISCZKNCSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@H+](C)Cc1cc(C#N)ccc1F	ZINC001575011413	950853512	/nfs/dbraw/zinc/85/35/12/950853512.db2.gz	PTNNNJLYDNUHSC-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@@H+](C)Cc1cc(C#N)ccc1F	ZINC001575011413	950853535	/nfs/dbraw/zinc/85/35/35/950853535.db2.gz	PTNNNJLYDNUHSC-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575017333	950989859	/nfs/dbraw/zinc/98/98/59/950989859.db2.gz	DKLQNPQZAGXODE-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575017333	950989875	/nfs/dbraw/zinc/98/98/75/950989875.db2.gz	DKLQNPQZAGXODE-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001575017390	950991064	/nfs/dbraw/zinc/99/10/64/950991064.db2.gz	DTKIMKAMEZHWBW-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575017331	950991419	/nfs/dbraw/zinc/99/14/19/950991419.db2.gz	DKLQNPQZAGXODE-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575017331	950991432	/nfs/dbraw/zinc/99/14/32/950991432.db2.gz	DKLQNPQZAGXODE-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[N@H+](Cc1ccccc1C#N)[C@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571119556	952491993	/nfs/dbraw/zinc/49/19/93/952491993.db2.gz	CQVIOUUYWIIWMB-INIZCTEOSA-N	1	1	376.424	1.413	20	30		GDEDMO
C[N@@H+](Cc1ccccc1C#N)[C@H]1CCN(C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571119556	952491995	/nfs/dbraw/zinc/49/19/95/952491995.db2.gz	CQVIOUUYWIIWMB-INIZCTEOSA-N	1	1	376.424	1.413	20	30		GDEDMO
C#CCNC(=O)C[N@H+]1CCCN(c2ccc(Br)cc2[N+](=O)[O-])CC1	ZINC000265074619	531226523	/nfs/dbraw/zinc/22/65/23/531226523.db2.gz	YABCTMVUVWHFOB-UHFFFAOYSA-N	1	1	395.257	1.619	20	30		GDEDMO
C#CCNC(=O)C[N@@H+]1CCCN(c2ccc(Br)cc2[N+](=O)[O-])CC1	ZINC000265074619	531226531	/nfs/dbraw/zinc/22/65/31/531226531.db2.gz	YABCTMVUVWHFOB-UHFFFAOYSA-N	1	1	395.257	1.619	20	30		GDEDMO
Cc1nsc(N2CCN(C(=O)NCC[NH+]3CCSCC3)CC2)c1C#N	ZINC000290812345	531257905	/nfs/dbraw/zinc/25/79/05/531257905.db2.gz	VYKLFXAFTDYNRD-UHFFFAOYSA-N	1	1	380.543	1.204	20	30		GDEDMO
C[C@H](CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[N@@H+](C)C1CC1	ZINC000293380143	531418274	/nfs/dbraw/zinc/41/82/74/531418274.db2.gz	LDPSWVFVKWZSDJ-SNVBAGLBSA-N	1	1	379.258	1.858	20	30		GDEDMO
COCC[N@@H+](C)CCCNC(=O)COc1ccc(C#N)c(Br)c1	ZINC000449561607	531471271	/nfs/dbraw/zinc/47/12/71/531471271.db2.gz	DKKAHAYTGXUEOX-UHFFFAOYSA-N	1	1	384.274	1.784	20	30		GDEDMO
CC[C@@H](CO)[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000450260499	531491769	/nfs/dbraw/zinc/49/17/69/531491769.db2.gz	CSNVBJGGUGHMJR-ZDUSSCGKSA-N	1	1	396.285	1.615	20	30		GDEDMO
C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000294741216	531494230	/nfs/dbraw/zinc/49/42/30/531494230.db2.gz	LIVRQUXDSJUFHF-SMDDNHRTSA-N	1	1	391.269	1.954	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1C[N@H+](C)CCO1	ZINC000590237347	531684456	/nfs/dbraw/zinc/68/44/56/531684456.db2.gz	HRKAOQNRMKAGTA-QMTHXVAHSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1C[N@@H+](C)CCO1	ZINC000590237347	531684462	/nfs/dbraw/zinc/68/44/62/531684462.db2.gz	HRKAOQNRMKAGTA-QMTHXVAHSA-N	1	1	395.257	1.095	20	30		GDEDMO
CC[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(CC#N)cc3Cl)[C@H]2C1	ZINC000590757979	531698415	/nfs/dbraw/zinc/69/84/15/531698415.db2.gz	MKBUZMXSLFPIJK-JKSUJKDBSA-N	1	1	383.901	1.890	20	30		GDEDMO
CC[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(CC#N)cc3Cl)[C@H]2C1	ZINC000590757979	531698423	/nfs/dbraw/zinc/69/84/23/531698423.db2.gz	MKBUZMXSLFPIJK-JKSUJKDBSA-N	1	1	383.901	1.890	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NCc1ccc(C[NH+]2CCOCC2)cc1	ZINC000593525906	531839741	/nfs/dbraw/zinc/83/97/41/531839741.db2.gz	NSELGQBQXTZTIZ-UHFFFAOYSA-N	1	1	377.491	1.930	20	30		GDEDMO
CN1CC[NH+](CCCNC(=O)Cc2ccc(Br)cc2C#N)CC1	ZINC000593390395	531832288	/nfs/dbraw/zinc/83/22/88/531832288.db2.gz	CFQQORAISMTAHM-UHFFFAOYSA-N	1	1	379.302	1.617	20	30		GDEDMO
Cc1cc(NC[C@@]2(O)CCSC2)c(C#N)c(NC[C@]2(O)CCSC2)[nH+]1	ZINC000596149205	531910415	/nfs/dbraw/zinc/91/04/15/531910415.db2.gz	RIHDGXOBFMTTJJ-DLBZAZTESA-N	1	1	380.539	1.822	20	30		GDEDMO
C[C@@H](CNC(=O)C(=O)Nc1cccc(C#N)c1Br)[N@@H+](C)C1CC1	ZINC000419691246	531955645	/nfs/dbraw/zinc/95/56/45/531955645.db2.gz	FHYGLSVHEFAZSJ-JTQLQIEISA-N	1	1	379.258	1.858	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2cc3c(cc2Br)NC(=O)CO3)CC1	ZINC000272836481	532118132	/nfs/dbraw/zinc/11/81/32/532118132.db2.gz	NUXXIOCOLMNHJK-UHFFFAOYSA-N	1	1	392.253	1.561	20	30		GDEDMO
CN(C)C(=O)CC[NH+]1CCN(C(=O)c2cccc(C#N)c2Br)CC1	ZINC000331298931	532143737	/nfs/dbraw/zinc/14/37/37/532143737.db2.gz	DIFRERASCYIECA-UHFFFAOYSA-N	1	1	393.285	1.557	20	30		GDEDMO
N#Cc1c(NC(=O)CC[N@@H+]2CC[C@H](S(N)(=O)=O)C2)sc2c1CCCC2	ZINC000331510221	532147270	/nfs/dbraw/zinc/14/72/70/532147270.db2.gz	FHYSKUMWXCHQRY-NSHDSACASA-N	1	1	382.511	1.190	20	30		GDEDMO
CS[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1[NH+]1CCCC1	ZINC000331517935	532147584	/nfs/dbraw/zinc/14/75/84/532147584.db2.gz	JBWJAOTYANFOQZ-MSOLQXFVSA-N	1	1	379.551	1.844	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)CC[NH+]1CCN(CC)CC1	ZINC000735418205	598286241	/nfs/dbraw/zinc/28/62/41/598286241.db2.gz	DDHLKBSIBLZDAN-UHFFFAOYSA-N	1	1	383.500	1.409	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000735381074	598408100	/nfs/dbraw/zinc/40/81/00/598408100.db2.gz	LMESSBHMNKKGIN-SFHVURJKSA-N	1	1	379.468	1.003	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000735381074	598408102	/nfs/dbraw/zinc/40/81/02/598408102.db2.gz	LMESSBHMNKKGIN-SFHVURJKSA-N	1	1	379.468	1.003	20	30		GDEDMO
C[N@H+]1CCC[C@@H](CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000548815073	650564559	/nfs/dbraw/zinc/56/45/59/650564559.db2.gz	RVNLYGWZVRJLLU-NSHDSACASA-N	1	1	379.258	1.717	20	30		GDEDMO
C[C@@H](CS(C)(=O)=O)N(C)C(=O)NCC1([NH+]2CCSCC2)CCCC1	ZINC000330735505	645405799	/nfs/dbraw/zinc/40/57/99/645405799.db2.gz	LOBAMHWIYDHGKD-AWEZNQCLSA-N	1	1	377.576	1.627	20	30		GDEDMO
O=[N+]([O-])c1ccc(Cl)c(C=NNC(=S)NCCC[NH+]2CCOCC2)c1	ZINC000916311166	660191133	/nfs/dbraw/zinc/19/11/33/660191133.db2.gz	CPTWCBKHUMKHRU-UHFFFAOYSA-N	1	1	385.877	1.769	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@H]2CCC[N@@H+]2CCCO)cc1Br	ZINC000452345936	647321763	/nfs/dbraw/zinc/32/17/63/647321763.db2.gz	STUXNMRZSXUBGL-CQSZACIVSA-N	1	1	396.285	1.663	20	30		GDEDMO
C[C@@H]1C[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@H+]1C	ZINC000499037205	648074040	/nfs/dbraw/zinc/07/40/40/648074040.db2.gz	QJCGMWTWQKGTJC-ZWNOBZJWSA-N	1	1	379.258	1.858	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1	ZINC000590633494	652136809	/nfs/dbraw/zinc/13/68/09/652136809.db2.gz	VTTNANGPMQZJQJ-JKSUJKDBSA-N	1	1	378.270	1.992	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@H]1CCC[N@@H+]1CCCO	ZINC000593731406	652244825	/nfs/dbraw/zinc/24/48/25/652244825.db2.gz	VWKUJBGRTFTWSW-MRXNPFEDSA-N	1	1	380.286	1.826	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H](C(CC)CC)[NH+]1CCOCC1	ZINC000786599251	654945085	/nfs/dbraw/zinc/94/50/85/654945085.db2.gz	PSZIAYDTECOUFA-CQSZACIVSA-N	1	1	390.322	1.264	20	30		GDEDMO
C[NH+]1CCN(c2ncc(C=[NH+][N-]c3cccc(Br)n3)cn2)CC1	ZINC000835024476	655083170	/nfs/dbraw/zinc/08/31/70/655083170.db2.gz	SZWJQICBIPIYAW-UHFFFAOYSA-N	1	1	376.262	1.832	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1c(C)ccc(F)c1Br	ZINC000835365449	655099494	/nfs/dbraw/zinc/09/94/94/655099494.db2.gz	HSRJDJBUZCCCTO-UHFFFAOYSA-N	1	1	384.249	1.906	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)NCc1ccc(C(=O)OC)cc1Br	ZINC000836490242	655145598	/nfs/dbraw/zinc/14/55/98/655145598.db2.gz	OZBRZLLMFPOLGP-UHFFFAOYSA-N	1	1	396.285	1.990	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)c(C)cc1OC	ZINC000815083031	655286093	/nfs/dbraw/zinc/28/60/93/655286093.db2.gz	LXSZVNCWEIECRT-UHFFFAOYSA-N	1	1	389.315	2.000	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@H]1CSCN1C(=O)c1ccc(Cl)cc1	ZINC000818584407	655376786	/nfs/dbraw/zinc/37/67/86/655376786.db2.gz	LZZUHSUSBKUXPK-MRXNPFEDSA-N	1	1	379.913	1.926	20	30		GDEDMO
O=S(=O)(NN=C1CC[NH+](CCO)CC1)c1ccc(Br)cc1	ZINC000819801868	655396203	/nfs/dbraw/zinc/39/62/03/655396203.db2.gz	SZGYTCKUZJDVCK-UHFFFAOYSA-N	1	1	376.276	1.172	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1	ZINC000859172843	655767390	/nfs/dbraw/zinc/76/73/90/655767390.db2.gz	PSURVIWQSNSMDH-UHFFFAOYSA-N	1	1	377.388	1.421	20	30		GDEDMO
C#CC[C@H](COC)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000862194879	655841206	/nfs/dbraw/zinc/84/12/06/655841206.db2.gz	IGUFDZVKXICBLL-CQSZACIVSA-N	1	1	396.285	1.604	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CC[N@H+](C(C)C)C2)s1	ZINC000874243907	656455111	/nfs/dbraw/zinc/45/51/11/656455111.db2.gz	XVOLALBWKLBBLB-AWEZNQCLSA-N	1	1	385.555	1.601	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CN(C)C(=O)c2ccc(Br)o2)C1	ZINC000923583380	656571807	/nfs/dbraw/zinc/57/18/07/656571807.db2.gz	BGLPLJDLWXJMTD-GFCCVEGCSA-N	1	1	382.258	1.328	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CN(C)C(=O)c2ccc(Br)o2)C1	ZINC000923583380	656571810	/nfs/dbraw/zinc/57/18/10/656571810.db2.gz	BGLPLJDLWXJMTD-GFCCVEGCSA-N	1	1	382.258	1.328	20	30		GDEDMO
CNS(=O)(=O)CC[NH+]1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932945194	657232702	/nfs/dbraw/zinc/23/27/02/657232702.db2.gz	SJQIMMVYVKCXPY-RNFRBKRXSA-N	1	1	390.296	1.638	20	30		GDEDMO
N#Cc1cnc(N[C@H]2CCC[N@H+](CCN3CCOCC3)C2)c(Br)c1	ZINC000882986829	657261576	/nfs/dbraw/zinc/26/15/76/657261576.db2.gz	KRPYWFNLILXHHO-HNNXBMFYSA-N	1	1	394.317	1.924	20	30		GDEDMO
N#Cc1cnc(N[C@H]2CCC[N@@H+](CCN3CCOCC3)C2)c(Br)c1	ZINC000882986829	657261585	/nfs/dbraw/zinc/26/15/85/657261585.db2.gz	KRPYWFNLILXHHO-HNNXBMFYSA-N	1	1	394.317	1.924	20	30		GDEDMO
N#Cc1nc(NC(=O)NC[C@H]2C[N@H+]3CCC[C@@H]3CO2)ccc1Br	ZINC000883084311	657268044	/nfs/dbraw/zinc/26/80/44/657268044.db2.gz	NXCZPKSSSXCHLW-MNOVXSKESA-N	1	1	380.246	1.700	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@@H+]2CCC(C)(C)C2)s1	ZINC000890066190	658078161	/nfs/dbraw/zinc/07/81/61/658078161.db2.gz	OCKYYXPMGVZXOM-UHFFFAOYSA-N	1	1	385.555	1.603	20	30		GDEDMO
Cn1cc(C[NH2+]CCNc2ccc(C#N)cn2)c(I)n1	ZINC000897395187	658849200	/nfs/dbraw/zinc/84/92/00/658849200.db2.gz	AENZGKNGTCAOLW-UHFFFAOYSA-N	1	1	382.209	1.493	20	30		GDEDMO
COCC[C@H]1C[NH2+]CCN1S(=O)(=O)c1cccc(Br)c1C#N	ZINC000903576180	659347341	/nfs/dbraw/zinc/34/73/41/659347341.db2.gz	OHXARCFMQNMRGM-NSHDSACASA-N	1	1	388.287	1.320	20	30		GDEDMO
COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncnc2[nH]cc(C#N)c21	ZINC001164696979	719838289	/nfs/dbraw/zinc/83/82/89/719838289.db2.gz	BKIAOCONOLYHLJ-LIRRHRJNSA-N	1	1	384.440	1.062	20	30		GDEDMO
COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1[nH]ccc2ncc(C#N)c1-2	ZINC001164707833	719864276	/nfs/dbraw/zinc/86/42/76/719864276.db2.gz	VWCCNRILDROVJX-QRWLVFNGSA-N	1	1	383.452	1.667	20	30		GDEDMO
COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1[nH]ccc2ncc(C#N)c1-2	ZINC001164707832	719864549	/nfs/dbraw/zinc/86/45/49/719864549.db2.gz	VWCCNRILDROVJX-MGPUTAFESA-N	1	1	383.452	1.667	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1CC[C@]2(C1)C[N@@H+](CC1CC1)C[C@@H]2COC	ZINC001164816599	720194310	/nfs/dbraw/zinc/19/43/10/720194310.db2.gz	LTOXPDGBPJUDOF-IIBYNOLFSA-N	1	1	380.496	1.967	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(C)c(C#N)cc3Cl)C2)C1	ZINC001164721882	720307311	/nfs/dbraw/zinc/30/73/11/720307311.db2.gz	IFCFDSZEXWWMMH-LJQANCHMSA-N	1	1	391.903	1.580	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(C)c(C#N)cc3Cl)C2)C1	ZINC001164721882	720307322	/nfs/dbraw/zinc/30/73/22/720307322.db2.gz	IFCFDSZEXWWMMH-LJQANCHMSA-N	1	1	391.903	1.580	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C1)CCCC2	ZINC001164740385	720759485	/nfs/dbraw/zinc/75/94/85/720759485.db2.gz	KLHKOQFNXYQSMN-ZWKOTPCHSA-N	1	1	376.464	1.964	20	30		GDEDMO
Cc1cnc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c(C#N)n1	ZINC001164750402	720842810	/nfs/dbraw/zinc/84/28/10/720842810.db2.gz	XKDDGKJXLFIXLL-JENIJYKNSA-N	1	1	378.484	1.628	20	30		GDEDMO
N#Cc1ncc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc1C#N	ZINC001164745838	720850289	/nfs/dbraw/zinc/85/02/89/720850289.db2.gz	NRIRSHWNDOQCDD-JTDSTZFVSA-N	1	1	389.467	1.191	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N(C)[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573285715	946785549	/nfs/dbraw/zinc/78/55/49/946785549.db2.gz	LTQLJSGNGLXKPF-UKRRQHHQSA-N	1	1	386.431	1.077	20	30		GDEDMO
C#CCOCCC(=O)N[C@@H]1CCC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1	ZINC001573286692	946816493	/nfs/dbraw/zinc/81/64/93/946816493.db2.gz	HPVDXFSJWHXUHT-GOSISDBHSA-N	1	1	382.468	1.377	20	30		GDEDMO
C#CCO[C@H](C)C(=O)NCCC[C@H]1CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573287003	946823927	/nfs/dbraw/zinc/82/39/27/946823927.db2.gz	KDCOLKHLLREMBV-CABCVRRESA-N	1	1	383.456	1.165	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@]1(C)CC[N@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573286995	946824235	/nfs/dbraw/zinc/82/42/35/946824235.db2.gz	JZBXTPIUIAUEFT-BFUOFWGJSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@]1(C)CC[N@@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573286995	946824240	/nfs/dbraw/zinc/82/42/40/946824240.db2.gz	JZBXTPIUIAUEFT-BFUOFWGJSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@H](C)C(=O)NCCC[C@@H]1CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573287005	946824344	/nfs/dbraw/zinc/82/43/44/946824344.db2.gz	KDCOLKHLLREMBV-HUUCEWRRSA-N	1	1	383.456	1.165	20	30		GDEDMO
C#CCOCCC(=O)N1CC[C@H]2C[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573288926	946879693	/nfs/dbraw/zinc/87/96/93/946879693.db2.gz	ZCYKPDFDKOXPSV-MAUKXSAKSA-N	1	1	398.442	1.078	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2	ZINC001573565999	947019377	/nfs/dbraw/zinc/01/93/77/947019377.db2.gz	YTRWOGAACSXMHY-YWZLYKJASA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1	ZINC001573567635	947048984	/nfs/dbraw/zinc/04/89/84/947048984.db2.gz	PPPPOCNUSFAAJJ-MGPUTAFESA-N	1	1	379.468	1.841	20	30		GDEDMO
C=C1CCC(C(=O)N[C@@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H]2O)CC1	ZINC001573296441	947049125	/nfs/dbraw/zinc/04/91/25/947049125.db2.gz	QPPWOVAYRLUXSC-MSOLQXFVSA-N	1	1	382.468	1.274	20	30		GDEDMO
C=C1CCC(C(=O)N[C@@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H]2O)CC1	ZINC001573296441	947049137	/nfs/dbraw/zinc/04/91/37/947049137.db2.gz	QPPWOVAYRLUXSC-MSOLQXFVSA-N	1	1	382.468	1.274	20	30		GDEDMO
C=C(Cl)C[NH2+][C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001573297633	947064626	/nfs/dbraw/zinc/06/46/26/947064626.db2.gz	JLVXROMPDPOZTL-GDBMZVCRSA-N	1	1	383.843	1.933	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccccc1-c1nn[nH]n1)C2	ZINC001573568124	947069033	/nfs/dbraw/zinc/06/90/33/947069033.db2.gz	YAAOXMKAQOPJDJ-QRWLVFNGSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCC1(F)F	ZINC001573584592	947227694	/nfs/dbraw/zinc/22/76/94/947227694.db2.gz	YWLZIBGFFNCDPN-IUODEOHRSA-N	1	1	389.410	1.600	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@@H+](Cc1ccccc1-c1nn[nH]n1)CC2	ZINC001573584786	947234169	/nfs/dbraw/zinc/23/41/69/947234169.db2.gz	DYVXZACNJWVSEV-WIBUTAKZSA-N	1	1	379.468	1.887	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573336789	947511715	/nfs/dbraw/zinc/51/17/15/947511715.db2.gz	RGBJOHMGAFOPQY-CYBMUJFWSA-N	1	1	376.486	1.602	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573336789	947511719	/nfs/dbraw/zinc/51/17/19/947511719.db2.gz	RGBJOHMGAFOPQY-CYBMUJFWSA-N	1	1	376.486	1.602	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N(C)C[C@@H]1CC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573336850	947511811	/nfs/dbraw/zinc/51/18/11/947511811.db2.gz	RXQWJXNMWZIONT-QAPCUYQASA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCOCC(=O)N1C[C@H]2CCC[C@@H](C1)N2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573337426	947515978	/nfs/dbraw/zinc/51/59/78/947515978.db2.gz	XJBZCMCPAGVRJP-GASCZTMLSA-N	1	1	383.456	1.424	20	30		GDEDMO
C=CCOCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)[C@H](C)C1	ZINC001573342971	947550938	/nfs/dbraw/zinc/55/09/38/947550938.db2.gz	HVKGABLOZHWGPT-CHWSQXEVSA-N	1	1	376.486	1.600	20	30		GDEDMO
C=CCn1c(-c2ccc(-c3nn[nH]n3)cc2)nnc1N1CC[C@H]2[C@H](CC[N@@H+]2C)C1	ZINC001342285256	948506854	/nfs/dbraw/zinc/50/68/54/948506854.db2.gz	ZFKNIYSOVNSGAJ-SJORKVTESA-N	1	1	391.483	1.842	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N[C@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)c1	ZINC001571155558	952698917	/nfs/dbraw/zinc/69/89/17/952698917.db2.gz	WNXARUROEYZLFU-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N[C@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)c1	ZINC001571155558	952698919	/nfs/dbraw/zinc/69/89/19/952698919.db2.gz	WNXARUROEYZLFU-AWEZNQCLSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#CCNC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2Br)CC1	ZINC000066497815	530762715	/nfs/dbraw/zinc/76/27/15/530762715.db2.gz	SBEJSWKAUVTSEU-UHFFFAOYSA-N	1	1	379.258	1.739	20	30		GDEDMO
C[N@@H+](CCCc1[nH]nc(N)c1C#N)[C@H](C(N)=O)c1cccc(Br)c1	ZINC000121464429	530956930	/nfs/dbraw/zinc/95/69/30/530956930.db2.gz	NNJWCTLKMCPHTA-AWEZNQCLSA-N	1	1	391.273	1.717	20	30		GDEDMO
N#Cc1ccc(Cl)c(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)c1	ZINC000475762595	531302296	/nfs/dbraw/zinc/30/22/96/531302296.db2.gz	ZOIGWQDRPASQHH-CYBMUJFWSA-N	1	1	384.889	1.077	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)c(F)cc1F	ZINC000293447763	531422362	/nfs/dbraw/zinc/42/23/62/531422362.db2.gz	SFNAEOSTHXPCDL-UHFFFAOYSA-N	1	1	388.212	1.737	20	30		GDEDMO
CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000293473272	531423372	/nfs/dbraw/zinc/42/33/72/531423372.db2.gz	RULDXECVIBYZCT-ZDUSSCGKSA-N	1	1	379.258	1.860	20	30		GDEDMO
C[N@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@H]2C1	ZINC000293561914	531428719	/nfs/dbraw/zinc/42/87/19/531428719.db2.gz	CWLSZWQZCSXPEH-NHYWBVRUSA-N	1	1	391.269	1.812	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)c1ccc(Br)c(S(C)(=O)=O)c1	ZINC000293877697	531449536	/nfs/dbraw/zinc/44/95/36/531449536.db2.gz	CLKQPIBAEIXSOY-UHFFFAOYSA-N	1	1	387.299	1.538	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1ccc(Br)c(S(C)(=O)=O)c1	ZINC000293877697	531449540	/nfs/dbraw/zinc/44/95/40/531449540.db2.gz	CLKQPIBAEIXSOY-UHFFFAOYSA-N	1	1	387.299	1.538	20	30		GDEDMO
CC(C)(O)C[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000449849852	531479992	/nfs/dbraw/zinc/47/99/92/531479992.db2.gz	OZSIXIUMYXBOKH-UHFFFAOYSA-N	1	1	396.285	1.615	20	30		GDEDMO
CN(C)C(=O)C[NH+]1CCC(NC(=O)c2ccc(Br)cc2C#N)CC1	ZINC000294672731	531490963	/nfs/dbraw/zinc/49/09/63/531490963.db2.gz	REWJFFNRJJSTMT-UHFFFAOYSA-N	1	1	393.285	1.603	20	30		GDEDMO
C[C@H](O)C[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000450795265	531510663	/nfs/dbraw/zinc/51/06/63/531510663.db2.gz	KZFBPYLVOAUWHP-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@@H](CO)[N@H+]1CCCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000451080278	531542181	/nfs/dbraw/zinc/54/21/81/531542181.db2.gz	BNJQPYZEYIWBCK-ZDUSSCGKSA-N	1	1	396.285	1.615	20	30		GDEDMO
Cc1ncsc1C[N@H+](C)C[C@@H]1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)C1	ZINC000282223306	531723235	/nfs/dbraw/zinc/72/32/35/531723235.db2.gz	AYBSEJXCLQACCP-HIFRSBDPSA-N	1	1	385.559	1.684	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(Cl)c(-c3nn[nH]n3)c2)CC1	ZINC000282320268	531737738	/nfs/dbraw/zinc/73/77/38/531737738.db2.gz	VWUPERMLWISRTJ-UHFFFAOYSA-N	1	1	382.877	1.449	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@H](O)COc1ccccc1Br	ZINC000297218971	531770375	/nfs/dbraw/zinc/77/03/75/531770375.db2.gz	FARLYNZXHZGWIV-AWEZNQCLSA-N	1	1	398.301	1.443	20	30		GDEDMO
CN(C[C@@H]1CCC[N@@H+](CCC(=O)Nc2sccc2C#N)C1)S(C)(=O)=O	ZINC000511081093	531790740	/nfs/dbraw/zinc/79/07/40/531790740.db2.gz	LYNGZNTVRZHVLM-ZDUSSCGKSA-N	1	1	384.527	1.552	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2cc(Cl)ccc2OCC(N)=O)CC1	ZINC000271110548	531968662	/nfs/dbraw/zinc/96/86/62/531968662.db2.gz	NMMIYDBTCIVDOR-UHFFFAOYSA-N	1	1	387.889	1.133	20	30		GDEDMO
CN(CCC#N)S(=O)(=O)N[C@H](C[NH+](C)C)c1cccc(C(F)(F)F)c1	ZINC000601480620	532064519	/nfs/dbraw/zinc/06/45/19/532064519.db2.gz	GGMVYHKZHAREMU-CQSZACIVSA-N	1	1	378.420	1.988	20	30		GDEDMO
CS[C@@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1[NH+]1CCCC1	ZINC000331517948	532147566	/nfs/dbraw/zinc/14/75/66/532147566.db2.gz	JBWJAOTYANFOQZ-ZWKOTPCHSA-N	1	1	379.551	1.844	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@H]1CC[N@H+](CCOC)C1	ZINC000286719478	532171216	/nfs/dbraw/zinc/17/12/16/532171216.db2.gz	UZJLLEJOAHEHKJ-ZDUSSCGKSA-N	1	1	385.917	1.753	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2nc(C)n(C)c2Br)CC1	ZINC000287025375	532191804	/nfs/dbraw/zinc/19/18/04/532191804.db2.gz	VGCSUVAJYUNMHJ-UHFFFAOYSA-N	1	1	377.308	1.420	20	30		GDEDMO
C[N@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@@H]2C1	ZINC000288254214	532276641	/nfs/dbraw/zinc/27/66/41/532276641.db2.gz	WMSFADYEYZFLHP-XHDPSFHLSA-N	1	1	391.269	1.812	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000275603239	532301849	/nfs/dbraw/zinc/30/18/49/532301849.db2.gz	GFCNZFJWQTUAQI-ZDUSSCGKSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000275603239	532301853	/nfs/dbraw/zinc/30/18/53/532301853.db2.gz	GFCNZFJWQTUAQI-ZDUSSCGKSA-N	1	1	388.287	1.320	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000735421026	598269853	/nfs/dbraw/zinc/26/98/53/598269853.db2.gz	WVQPPAUQFBTWSW-ROUUACIJSA-N	1	1	397.483	1.428	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H]1CCC[N@@H+]1CCOC	ZINC000735418122	598732000	/nfs/dbraw/zinc/73/20/00/598732000.db2.gz	BDHDKXNVIBPBNE-SFHVURJKSA-N	1	1	399.499	1.675	20	30		GDEDMO
COc1ccc(C[NH+]2CCN(c3ncccc3C#N)CC2)cc1-c1nn[nH]n1	ZINC000826195089	607480780	/nfs/dbraw/zinc/48/07/80/607480780.db2.gz	HLCWXTUWIXAYEP-UHFFFAOYSA-N	1	1	376.424	1.464	20	30		GDEDMO
C#CCOc1ccc(C[NH+]2CCN(c3ccc(-c4nn[nH]n4)cn3)CC2)cc1	ZINC000823855791	608515984	/nfs/dbraw/zinc/51/59/84/608515984.db2.gz	ACEFOFYGGOVLFO-UHFFFAOYSA-N	1	1	375.436	1.596	20	30		GDEDMO
C[C@@H]1CC[N@@H+](CCNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000555969224	650697925	/nfs/dbraw/zinc/69/79/25/650697925.db2.gz	GWPGUFMZGDJXON-LLVKDONJSA-N	1	1	379.258	1.717	20	30		GDEDMO
C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1CN2CCN1CC2	ZINC000262032206	645121213	/nfs/dbraw/zinc/12/12/13/645121213.db2.gz	XHDLBJMUOWQUAW-HOTGVXAUSA-N	1	1	386.327	1.192	20	30		GDEDMO
CC[N@H+]1CC[C@H](N(C)C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@H]1C	ZINC000330135076	645343729	/nfs/dbraw/zinc/34/37/29/645343729.db2.gz	SKWDHPKDUMLWMO-CABCVRRESA-N	1	1	392.591	1.084	20	30		GDEDMO
C[NH+](C)CCN(C(=O)c1cccc(SCC#N)c1)[C@@H]1CCS(=O)(=O)C1	ZINC000467639283	647648494	/nfs/dbraw/zinc/64/84/94/647648494.db2.gz	VJVGEFDCUXQRET-OAHLLOKOSA-N	1	1	381.523	1.493	20	30		GDEDMO
CN(CCC#N)S(=O)(=O)NC[C@H](c1cccc(C(F)(F)F)c1)[NH+](C)C	ZINC000469406625	647709882	/nfs/dbraw/zinc/70/98/82/647709882.db2.gz	VIPSJYOVBXYZHB-CQSZACIVSA-N	1	1	378.420	1.988	20	30		GDEDMO
C[NH+]1CCN([C@H](CNS(=O)(=O)c2ccc(C#N)s2)c2cccs2)CC1	ZINC000582100435	651984680	/nfs/dbraw/zinc/98/46/80/651984680.db2.gz	QKPFKKFDLKAZER-CQSZACIVSA-N	1	1	396.563	1.948	20	30		GDEDMO
C[N@H+]1CCC[C@H]1CNC(=O)C1CN(c2ccc(Br)cc2C#N)C1	ZINC000592763501	652202998	/nfs/dbraw/zinc/20/29/98/652202998.db2.gz	KCVITZSUBCXGCX-HNNXBMFYSA-N	1	1	377.286	1.967	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1	ZINC000774824067	654641368	/nfs/dbraw/zinc/64/13/68/654641368.db2.gz	IPCVCZQBJDQSJW-ZDUSSCGKSA-N	1	1	384.274	1.948	20	30		GDEDMO
C#C[C@@H]([NH2+]CC(=O)NCC(=O)Nc1ccccc1Br)[C@H]1CCCO1	ZINC000775786642	654675249	/nfs/dbraw/zinc/67/52/49/654675249.db2.gz	ZAPZLZZRMROJGT-UKRRQHHQSA-N	1	1	394.269	1.274	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1	ZINC000729812199	654917687	/nfs/dbraw/zinc/91/76/87/654917687.db2.gz	OMDAOYQTIOYIAB-CABCVRRESA-N	1	1	382.507	1.542	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000804278356	654991703	/nfs/dbraw/zinc/99/17/03/654991703.db2.gz	VQDYTMZSTRIPPB-HNNXBMFYSA-N	1	1	380.286	1.650	20	30		GDEDMO
C#CCN1CCN(C(=O)C[NH2+][C@](C)(CO)c2cc(Cl)cc(Cl)c2)CC1	ZINC000832304033	655026371	/nfs/dbraw/zinc/02/63/71/655026371.db2.gz	WPAPVHWJYXWZLT-GOSISDBHSA-N	1	1	384.307	1.568	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Cl)c(NC(C)=O)cc1OC	ZINC000815082884	655286244	/nfs/dbraw/zinc/28/62/44/655286244.db2.gz	ICZJYUQDCUXSHF-UHFFFAOYSA-N	1	1	387.889	1.540	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1	ZINC000818584406	655376808	/nfs/dbraw/zinc/37/68/08/655376808.db2.gz	LZZUHSUSBKUXPK-INIZCTEOSA-N	1	1	379.913	1.926	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@@H]2C[N@H+]3CCC[C@H]3CO2)cc1Br	ZINC000825517157	655490372	/nfs/dbraw/zinc/49/03/72/655490372.db2.gz	NYIKWBYDNMPUBY-DZGCQCFKSA-N	1	1	394.269	1.679	20	30		GDEDMO
C#C[C@H]([NH2+]Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl)C1CCOCC1	ZINC000827570909	655513177	/nfs/dbraw/zinc/51/31/77/655513177.db2.gz	UOVDFFSBFZOMGU-HOCLYGCPSA-N	1	1	385.917	1.723	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CC[N@H+](CCOC)C1	ZINC000865583327	655922398	/nfs/dbraw/zinc/92/23/98/655922398.db2.gz	ATXSWWQMEITVSJ-KBPBESRZSA-N	1	1	375.897	1.859	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)c1cnn(C(C)C)c1I	ZINC000868581187	656161509	/nfs/dbraw/zinc/16/15/09/656161509.db2.gz	DBBXXQDNMMSQTC-UHFFFAOYSA-N	1	1	388.253	1.754	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(C(C)=O)ccc1Br	ZINC000873895727	656427185	/nfs/dbraw/zinc/42/71/85/656427185.db2.gz	BCMCLZWJOKIBIQ-UHFFFAOYSA-N	1	1	394.269	1.662	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)CC[C@H]21	ZINC000874175399	656448848	/nfs/dbraw/zinc/44/88/48/656448848.db2.gz	ODQWRGGVCDAVPC-IUODEOHRSA-N	1	1	391.269	1.812	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3[C@H]2CCC[N@@H+]3C)s1	ZINC000874821461	656489333	/nfs/dbraw/zinc/48/93/33/656489333.db2.gz	PGUGHCAMIWKYKF-LSDHHAIUSA-N	1	1	383.539	1.450	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CNC(=O)c2cccc(Br)c2)C1	ZINC000923594806	656574011	/nfs/dbraw/zinc/57/40/11/656574011.db2.gz	NAQZUNUBFQXLEP-HNNXBMFYSA-N	1	1	378.270	1.393	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CNC(=O)c2cccc(Br)c2)C1	ZINC000923594806	656574014	/nfs/dbraw/zinc/57/40/14/656574014.db2.gz	NAQZUNUBFQXLEP-HNNXBMFYSA-N	1	1	378.270	1.393	20	30		GDEDMO
CN(Cc1cc(C#N)cs1)C(=O)C(=O)N[C@@H]1CCC[N@@H+]2CCSC[C@H]12	ZINC000931824092	657131782	/nfs/dbraw/zinc/13/17/82/657131782.db2.gz	WTRFCJGQUGDCCB-HUUCEWRRSA-N	1	1	378.523	1.274	20	30		GDEDMO
CN(Cc1cc(C#N)cs1)C(=O)C(=O)N[C@@H]1CCC[N@H+]2CCSC[C@H]12	ZINC000931824092	657131785	/nfs/dbraw/zinc/13/17/85/657131785.db2.gz	WTRFCJGQUGDCCB-HUUCEWRRSA-N	1	1	378.523	1.274	20	30		GDEDMO
N#Cc1nc(NC(=O)N2CC[C@H]3[C@H]2CCC[N@@H+]3CCO)ccc1Br	ZINC000932158591	657153937	/nfs/dbraw/zinc/15/39/37/657153937.db2.gz	LSMFUTKMNXVLEH-UONOGXRCSA-N	1	1	394.273	1.779	20	30		GDEDMO
O=C1CC[C@@H]([N@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(=O)N1	ZINC000932949137	657233851	/nfs/dbraw/zinc/23/38/51/657233851.db2.gz	OFOSCTIPTSFSBZ-DSYKOEDSSA-N	1	1	380.235	1.894	20	30		GDEDMO
FC(F)(F)Cc1ncc(C=NNC(=S)NCCC[NH+]2CCOCC2)s1	ZINC000901140090	659196028	/nfs/dbraw/zinc/19/60/28/659196028.db2.gz	WQNSRYFCYDLTHZ-UHFFFAOYSA-N	1	1	395.476	1.768	20	30		GDEDMO
COC[C@@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1ncc(C#N)cc1C(=O)OC)C2	ZINC001164818853	720192308	/nfs/dbraw/zinc/19/23/08/720192308.db2.gz	UXOFEHRLGINRCM-LAUBAEHRSA-N	1	1	384.480	1.925	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nccc4ccc(C#N)cc43)C2)C1	ZINC001164718221	720239843	/nfs/dbraw/zinc/23/98/43/720239843.db2.gz	CXBXHUDGVOIRMG-QFIPXVFZSA-N	1	1	393.491	1.771	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nccc4ccc(C#N)cc43)C2)C1	ZINC001164718221	720239853	/nfs/dbraw/zinc/23/98/53/720239853.db2.gz	CXBXHUDGVOIRMG-QFIPXVFZSA-N	1	1	393.491	1.771	20	30		GDEDMO
N#Cc1ncc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc1C#N	ZINC001164745836	720850061	/nfs/dbraw/zinc/85/00/61/720850061.db2.gz	NRIRSHWNDOQCDD-GPMSIDNRSA-N	1	1	389.467	1.191	20	30		GDEDMO
N#Cc1ncc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc1C#N	ZINC001164745840	720850410	/nfs/dbraw/zinc/85/04/10/720850410.db2.gz	NRIRSHWNDOQCDD-TXPKVOOTSA-N	1	1	389.467	1.191	20	30		GDEDMO
COCC[N@H+]1CCO[C@@H]2CN(c3nc(Cl)c(C#N)cc3C#N)CC[C@H]2C1	ZINC001164856101	720853436	/nfs/dbraw/zinc/85/34/36/720853436.db2.gz	OUCODIYGDBEWSW-XJKSGUPXSA-N	1	1	375.860	1.652	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3cc(Cl)ncc3C#N)CC2)C1	ZINC001164869836	721263676	/nfs/dbraw/zinc/26/36/76/721263676.db2.gz	PLFBWYSCAUIVGK-UHFFFAOYSA-N	1	1	391.903	1.614	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc(Cl)cnc4C#N)C3)O2)CC1	ZINC001164885041	721393288	/nfs/dbraw/zinc/39/32/88/721393288.db2.gz	CDBPNYGLBVEWLM-BEFAXECRSA-N	1	1	390.919	1.767	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[C@@H]2C[N@@H+](Cc3cccnc3)CCO[C@H]2C1	ZINC001164983126	722111690	/nfs/dbraw/zinc/11/16/90/722111690.db2.gz	YJMGOEMNEUIXFD-APWZRJJASA-N	1	1	394.435	1.984	20	30		GDEDMO
CC[C@@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001571298201	946209688	/nfs/dbraw/zinc/20/96/88/946209688.db2.gz	CCOLVNXMHICUTM-FUHWJXTLSA-N	1	1	390.451	1.849	20	30		GDEDMO
COc1ccc(C#N)cc1C[N@@H+]1CC[C@@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571310168	946463994	/nfs/dbraw/zinc/46/39/94/946463994.db2.gz	XMGGRHIGIWWHKJ-OAHLLOKOSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(C#N)cc1C[N@H+]1CC[C@@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571310168	946464003	/nfs/dbraw/zinc/46/40/03/946464003.db2.gz	XMGGRHIGIWWHKJ-OAHLLOKOSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CCCCC(=O)N1CC[C@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21	ZINC001573284664	946752796	/nfs/dbraw/zinc/75/27/96/946752796.db2.gz	ISQMDDSTNLAYCM-KBXCAEBGSA-N	1	1	382.443	1.842	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)C2	ZINC001573562591	946977022	/nfs/dbraw/zinc/97/70/22/946977022.db2.gz	UYOAZYVIOWDBBC-CYBMUJFWSA-N	1	1	383.431	1.590	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@H]2[C@@H](CCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573295938	947030851	/nfs/dbraw/zinc/03/08/51/947030851.db2.gz	XTJVKPWUFFPLEQ-WFASDCNBSA-N	1	1	375.864	1.874	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@H]1C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573568214	947071557	/nfs/dbraw/zinc/07/15/57/947071557.db2.gz	ZIPJMIFLTTVSEP-BBRMVZONSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573568214	947071566	/nfs/dbraw/zinc/07/15/66/947071566.db2.gz	ZIPJMIFLTTVSEP-BBRMVZONSA-N	1	1	385.447	1.978	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CC[C@@H](C[N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573309133	947190686	/nfs/dbraw/zinc/19/06/86/947190686.db2.gz	CXGDNYQTMAYBIH-YWZLYKJASA-N	1	1	384.484	1.474	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)C2	ZINC001573585741	947267785	/nfs/dbraw/zinc/26/77/85/947267785.db2.gz	IMZOUEHSJQHYEF-PJFSTRORSA-N	1	1	383.431	1.636	20	30		GDEDMO
C=CCCCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@@H]1O	ZINC001573335069	947471570	/nfs/dbraw/zinc/47/15/70/947471570.db2.gz	VUXGDHZAZFTHFK-SJORKVTESA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C[C@@H]1O	ZINC001573335069	947471576	/nfs/dbraw/zinc/47/15/76/947471576.db2.gz	VUXGDHZAZFTHFK-SJORKVTESA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N(C)C[C@H]1CC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573336741	947508704	/nfs/dbraw/zinc/50/87/04/947508704.db2.gz	QRPFHGVQQCEYEE-MAUKXSAKSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N(C)C[C@H]1CC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573336741	947508715	/nfs/dbraw/zinc/50/87/15/947508715.db2.gz	QRPFHGVQQCEYEE-MAUKXSAKSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCOCC(=O)N1CCC[C@H]2[C@@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573344032	947567385	/nfs/dbraw/zinc/56/73/85/947567385.db2.gz	WXFOUYJMCVSVKC-ROUUACIJSA-N	1	1	382.468	1.635	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@H]21	ZINC001573350701	947601224	/nfs/dbraw/zinc/60/12/24/947601224.db2.gz	DGWCSFDMPCTQHG-NJURLYQPSA-N	1	1	386.481	1.066	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001574983022	950195534	/nfs/dbraw/zinc/19/55/34/950195534.db2.gz	JPEXZRUWGADRHQ-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001571120846	952510465	/nfs/dbraw/zinc/51/04/65/952510465.db2.gz	RIBCPOWFUHFSOB-WBMJQRKESA-N	1	1	376.424	1.459	20	30		GDEDMO
C[N@@H+](Cc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1	ZINC001571121073	952514731	/nfs/dbraw/zinc/51/47/31/952514731.db2.gz	VZJNQUCMSDHWHY-INIZCTEOSA-N	1	1	376.424	1.413	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2c[nH]c(C#N)c2)CC[N@H+]1Cc1ccc(-c2nn[nH]n2)s1	ZINC001571209996	953069875	/nfs/dbraw/zinc/06/98/75/953069875.db2.gz	LADGIZGUPQRNAF-YGRLFVJLSA-N	1	1	382.453	1.521	20	30		GDEDMO
CC[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)[C@H]1CCS(=O)(=O)C1	ZINC000060379745	530736222	/nfs/dbraw/zinc/73/62/22/530736222.db2.gz	ZDCAFUJIIJFDIJ-LBPRGKRZSA-N	1	1	381.523	1.946	20	30		GDEDMO
CC[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)[C@H]1CCS(=O)(=O)C1	ZINC000060379745	530736226	/nfs/dbraw/zinc/73/62/26/530736226.db2.gz	ZDCAFUJIIJFDIJ-LBPRGKRZSA-N	1	1	381.523	1.946	20	30		GDEDMO
C[NH+]=C(NC[C@H](C)N1CCN(C)CC1)N(C)Cc1cc(Br)cn1C	ZINC000261746625	531097987	/nfs/dbraw/zinc/09/79/87/531097987.db2.gz	LIGUZLJBGRCPFE-AWEZNQCLSA-N	1	1	399.381	1.431	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@@H+]1CCC[C@@H](CS(N)(=O)=O)C1	ZINC000265236455	531236257	/nfs/dbraw/zinc/23/62/57/531236257.db2.gz	QGJPLWMFWWCEEH-LSDHHAIUSA-N	1	1	385.555	1.652	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@H+]1CCC[C@@H](CS(N)(=O)=O)C1	ZINC000265236455	531236261	/nfs/dbraw/zinc/23/62/61/531236261.db2.gz	QGJPLWMFWWCEEH-LSDHHAIUSA-N	1	1	385.555	1.652	20	30		GDEDMO
C[C@@H]1CC[C@H](C)[N@@H+]1CCN1CCN(S(=O)(=O)c2ccc(C#N)s2)CC1	ZINC000435434507	531263196	/nfs/dbraw/zinc/26/31/96/531263196.db2.gz	YMKQVFWQQOMBPQ-GASCZTMLSA-N	1	1	382.555	1.799	20	30		GDEDMO
C[N@H+](CCC#N)C[C@H](O)Cn1nnnc1Cc1ccc(Br)cc1	ZINC000414120272	531431486	/nfs/dbraw/zinc/43/14/86/531431486.db2.gz	BRJVOHXQATUQER-AWEZNQCLSA-N	1	1	379.262	1.233	20	30		GDEDMO
C[N@@H+](CCC#N)C[C@H](O)Cn1nnnc1Cc1ccc(Br)cc1	ZINC000414120272	531431488	/nfs/dbraw/zinc/43/14/88/531431488.db2.gz	BRJVOHXQATUQER-AWEZNQCLSA-N	1	1	379.262	1.233	20	30		GDEDMO
CN(C)c1[nH+]cc(CNS(=O)(=O)c2cc(Br)cc(C#N)c2)n1C	ZINC000267873677	531458469	/nfs/dbraw/zinc/45/84/69/531458469.db2.gz	LMVYLOBWKLALOV-UHFFFAOYSA-N	1	1	398.286	1.599	20	30		GDEDMO
N#Cc1cccc(C(=O)NCCC[N@@H+]2CCC[C@@H]2C(N)=O)c1Br	ZINC000448933094	531462485	/nfs/dbraw/zinc/46/24/85/531462485.db2.gz	NYNDHPHLPZREHQ-CYBMUJFWSA-N	1	1	379.258	1.390	20	30		GDEDMO
COCC[N@H+]1CCC[C@H]1CNC(=O)COc1ccc(C#N)c(Br)c1	ZINC000449843337	531478892	/nfs/dbraw/zinc/47/88/92/531478892.db2.gz	QJSBYTVCTRQTFZ-AWEZNQCLSA-N	1	1	396.285	1.927	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NCC[NH+]2CCSCC2)cc1Br	ZINC000449853745	531479252	/nfs/dbraw/zinc/47/92/52/531479252.db2.gz	CTXRZNVXADZVBR-UHFFFAOYSA-N	1	1	384.299	1.865	20	30		GDEDMO
N#Cc1cc(F)c(S(=O)(=O)NCC[NH+]2CCCC2)cc1Br	ZINC000450995898	531528146	/nfs/dbraw/zinc/52/81/46/531528146.db2.gz	FVFXPGXHKDVYSS-UHFFFAOYSA-N	1	1	376.251	1.834	20	30		GDEDMO
C[C@H](O)C[N@@H+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)[C@@H](C)C1	ZINC000451037935	531536034	/nfs/dbraw/zinc/53/60/34/531536034.db2.gz	LZMVPRGDASKQCK-STQMWFEESA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@H](O)C[N@H+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)[C@@H](C)C1	ZINC000451037935	531536040	/nfs/dbraw/zinc/53/60/40/531536040.db2.gz	LZMVPRGDASKQCK-STQMWFEESA-N	1	1	396.285	1.613	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2cc(C(=O)NC)cc(Cl)c2C)CC1	ZINC000416382939	531590178	/nfs/dbraw/zinc/59/01/78/531590178.db2.gz	FTZSYWPXRJSIPJ-UHFFFAOYSA-N	1	1	385.917	1.937	20	30		GDEDMO
Cc1cc(N[C@H](C)CC[S@](C)=O)c(C#N)c(N[C@@H](C)CC[S@](C)=O)[nH+]1	ZINC000596141985	531909698	/nfs/dbraw/zinc/90/96/98/531909698.db2.gz	NUVZDYHWHFCQSY-KYBAHUHJSA-N	1	1	384.571	2.400	20	30		GDEDMO
C[C@@H]1[C@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419732743	531964086	/nfs/dbraw/zinc/96/40/86/531964086.db2.gz	SNKVRVHFUGCSOW-WDEREUQCSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419732743	531964092	/nfs/dbraw/zinc/96/40/92/531964092.db2.gz	SNKVRVHFUGCSOW-WDEREUQCSA-N	1	1	379.258	1.810	20	30		GDEDMO
N#Cc1ccc(Br)c(C[N@H+]2CCC[C@](O)(Cn3ccnn3)C2)c1	ZINC000284600623	531971778	/nfs/dbraw/zinc/97/17/78/531971778.db2.gz	PWDVOYJANHLBHO-MRXNPFEDSA-N	1	1	376.258	1.939	20	30		GDEDMO
N#Cc1ccc(Br)c(C[N@@H+]2CCC[C@](O)(Cn3ccnn3)C2)c1	ZINC000284600623	531971784	/nfs/dbraw/zinc/97/17/84/531971784.db2.gz	PWDVOYJANHLBHO-MRXNPFEDSA-N	1	1	376.258	1.939	20	30		GDEDMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)c1cc2c(cc1Br)NC(=O)CO2	ZINC000329463112	532103708	/nfs/dbraw/zinc/10/37/08/532103708.db2.gz	QKBOLQYKULFBIA-SNVBAGLBSA-N	1	1	397.273	1.980	20	30		GDEDMO
Cc1ccc(I)cc1NC(=O)N1CC[NH+](CCO)CC1	ZINC000331146096	532138986	/nfs/dbraw/zinc/13/89/86/532138986.db2.gz	ZFDVHSFRUUUATG-UHFFFAOYSA-N	1	1	389.237	1.755	20	30		GDEDMO
CC(C)[C@H](CNC(=O)NC1CCC(S(C)(=O)=O)CC1)[NH+]1CCOCC1	ZINC000330935190	532134929	/nfs/dbraw/zinc/13/49/29/532134929.db2.gz	MBZOJLHCAYNOIM-GPANFISMSA-N	1	1	375.535	1.203	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2CC[N@H+]3CCC[C@@H]3C2)ccc(Br)c1C#N	ZINC000332566932	532196178	/nfs/dbraw/zinc/19/61/78/532196178.db2.gz	UNYMVNSGXIKPAE-GFCCVEGCSA-N	1	1	391.269	1.874	20	30		GDEDMO
C[N@@H+]1CCCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1	ZINC000289263490	532319917	/nfs/dbraw/zinc/31/99/17/532319917.db2.gz	YPTAIYSCRSBLOB-UHFFFAOYSA-N	1	1	376.251	1.786	20	30		GDEDMO
C[N@H+]1CCCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1	ZINC000289263490	532319919	/nfs/dbraw/zinc/31/99/19/532319919.db2.gz	YPTAIYSCRSBLOB-UHFFFAOYSA-N	1	1	376.251	1.786	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000735421030	598269698	/nfs/dbraw/zinc/26/96/98/598269698.db2.gz	WVQPPAUQFBTWSW-ZWKOTPCHSA-N	1	1	397.483	1.428	20	30		GDEDMO
C=CC1CC[NH+](CN2C(=O)N[C@](C)(c3cccc(-c4nn[nH]n4)c3)C2=O)CC1	ZINC000735410204	598698316	/nfs/dbraw/zinc/69/83/16/598698316.db2.gz	XGAIHEXUDLTJRB-LJQANCHMSA-N	1	1	381.440	1.489	20	30		GDEDMO
C[NH+]1CCN(C(=O)CC2CC[NH+]([C@@H](C(=O)[O-])c3cccc(C#N)c3)CC2)CC1	ZINC000830946734	601317704	/nfs/dbraw/zinc/31/77/04/601317704.db2.gz	VQFVXILCVHTPJH-HXUWFJFHSA-N	1	1	384.480	1.560	20	30		GDEDMO
Cn1cc(-c2nn[nH]n2)cc1C(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1	ZINC000822628494	606276054	/nfs/dbraw/zinc/27/60/54/606276054.db2.gz	YYMUUUOKKKXEQC-UHFFFAOYSA-N	1	1	390.451	1.425	20	30		GDEDMO
Cn1cc(-c2nn[nH]n2)cc1C(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1	ZINC000822628494	606276055	/nfs/dbraw/zinc/27/60/55/606276055.db2.gz	YYMUUUOKKKXEQC-UHFFFAOYSA-N	1	1	390.451	1.425	20	30		GDEDMO
C#CCOc1ccc(Br)cc1C[NH2+]CCS(=O)(=O)NC(C)C	ZINC000171767662	644877525	/nfs/dbraw/zinc/87/75/25/644877525.db2.gz	CYBPPRVWXFLEKM-UHFFFAOYSA-N	1	1	389.315	1.879	20	30		GDEDMO
CN(C)c1ncc(Br)cc1C(=O)NCCC[NH+]1CCN(C)CC1	ZINC000330718310	645402302	/nfs/dbraw/zinc/40/23/02/645402302.db2.gz	AHFRWLPJVFEQIU-UHFFFAOYSA-N	1	1	384.322	1.852	20	30		GDEDMO
CCOCCC[N@H+]1CC[C@H](NC(=O)N2CCS(=O)(=O)[C@H](C)C2)[C@H](C)C1	ZINC000330873393	645431957	/nfs/dbraw/zinc/43/19/57/645431957.db2.gz	CWVDYERHRALLQK-OAGGEKHMSA-N	1	1	375.535	1.156	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1ccccc1Br	ZINC000916309774	660190934	/nfs/dbraw/zinc/19/09/34/660190934.db2.gz	HPSPUNLZOGULBF-UHFFFAOYSA-N	1	1	385.331	1.969	20	30		GDEDMO
CN(C[C@@H]1CCC[N@H+]1C)C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000421313286	646004387	/nfs/dbraw/zinc/00/43/87/646004387.db2.gz	WVHRJBDHVBJSAL-ZDUSSCGKSA-N	1	1	379.258	1.812	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@H](C)[C@@H]1C[N@H+](C)CCO1	ZINC000685339943	654817421	/nfs/dbraw/zinc/81/74/21/654817421.db2.gz	OVAGOHSKRRYEON-OCCSQVGLSA-N	1	1	385.917	1.751	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@H](C)[C@@H]1C[N@@H+](C)CCO1	ZINC000685339943	654817424	/nfs/dbraw/zinc/81/74/24/654817424.db2.gz	OVAGOHSKRRYEON-OCCSQVGLSA-N	1	1	385.917	1.751	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cnc(-c2ccco2)s1	ZINC000782132656	654824851	/nfs/dbraw/zinc/82/48/51/654824851.db2.gz	GIRVOQAJRBEANU-UHFFFAOYSA-N	1	1	379.511	1.923	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cc(Cl)cc2c1OCC2	ZINC000782898509	654848438	/nfs/dbraw/zinc/84/84/38/654848438.db2.gz	JTGWVLWNMPGWIA-UHFFFAOYSA-N	1	1	382.917	1.795	20	30		GDEDMO
COc1cc(Cl)cc(C=NNC(=S)NCCC[NH+]2CCOCC2)c1O	ZINC000758885952	655073299	/nfs/dbraw/zinc/07/32/99/655073299.db2.gz	LMDMEZDPQOOBTK-UHFFFAOYSA-N	1	1	386.905	1.575	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NCC(=O)Nc1ccc(Br)cc1	ZINC000836487741	655145641	/nfs/dbraw/zinc/14/56/41/655145641.db2.gz	JNURZTFYUVUZTC-UHFFFAOYSA-N	1	1	381.274	1.642	20	30		GDEDMO
C#C[C@H](NC(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1)c1ccc(Br)cc1	ZINC000820611195	655412728	/nfs/dbraw/zinc/41/27/28/655412728.db2.gz	HXEUNVYYVAQDCZ-XHSDSOJGSA-N	1	1	378.270	1.584	20	30		GDEDMO
C[NH+]1CCC(ONC(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC1	ZINC000846651178	655458368	/nfs/dbraw/zinc/45/83/68/655458368.db2.gz	KETAEIMAJYPCIK-UHFFFAOYSA-N	1	1	393.285	1.899	20	30		GDEDMO
C#C[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000847028917	655464715	/nfs/dbraw/zinc/46/47/15/655464715.db2.gz	JGNKXMIWFYSUFX-CYBMUJFWSA-N	1	1	383.901	1.874	20	30		GDEDMO
C#C[C@@H]1CCC[N@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000847028917	655464716	/nfs/dbraw/zinc/46/47/16/655464716.db2.gz	JGNKXMIWFYSUFX-CYBMUJFWSA-N	1	1	383.901	1.874	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CCCC[N@H+](C)C2)s1	ZINC000824910058	655482183	/nfs/dbraw/zinc/48/21/83/655482183.db2.gz	DIAYKXKKNLHDTN-CQSZACIVSA-N	1	1	385.555	1.603	20	30		GDEDMO
C#C[C@H]([NH2+]Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl)C1CCOCC1	ZINC000827570910	655513196	/nfs/dbraw/zinc/51/31/96/655513196.db2.gz	UOVDFFSBFZOMGU-ZBFHGGJFSA-N	1	1	385.917	1.723	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@H+]3CCC[C@@H]3C2)s1	ZINC000874071642	656440441	/nfs/dbraw/zinc/44/04/41/656440441.db2.gz	KYPFKKOKGADBRT-ZIAGYGMSSA-N	1	1	383.539	1.498	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)s1	ZINC000874124008	656444038	/nfs/dbraw/zinc/44/40/38/656444038.db2.gz	BWANXPBHXKRQHB-ZDUSSCGKSA-N	1	1	383.539	1.355	20	30		GDEDMO
C[N@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)CC[C@H]21	ZINC000874172683	656447965	/nfs/dbraw/zinc/44/79/65/656447965.db2.gz	DCVUWWAYMUXAGU-XHDPSFHLSA-N	1	1	391.269	1.812	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@H+](C3CC3)C2)s1	ZINC000874457534	656471371	/nfs/dbraw/zinc/47/13/71/656471371.db2.gz	PDNSUZWGFNWFBO-CQSZACIVSA-N	1	1	383.539	1.450	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)C1	ZINC000923582562	656571784	/nfs/dbraw/zinc/57/17/84/656571784.db2.gz	IMMGSOGDHCEIQA-GJZGRUSLSA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)C1	ZINC000923582562	656571788	/nfs/dbraw/zinc/57/17/88/656571788.db2.gz	IMMGSOGDHCEIQA-GJZGRUSLSA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)C[C@@](O)(c2nc(C)cs2)C(F)(F)F)C1	ZINC000923584126	656572497	/nfs/dbraw/zinc/57/24/97/656572497.db2.gz	USDMJMRAPRPMEC-SWLSCSKDSA-N	1	1	375.416	1.805	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)C[C@@](O)(c2nc(C)cs2)C(F)(F)F)C1	ZINC000923584126	656572504	/nfs/dbraw/zinc/57/25/04/656572504.db2.gz	USDMJMRAPRPMEC-SWLSCSKDSA-N	1	1	375.416	1.805	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)Cc2csc(S[C@H](CC)C(N)=O)n2)CC1	ZINC000878424573	656724598	/nfs/dbraw/zinc/72/45/98/656724598.db2.gz	SPTMYRSNNYLXIN-CQSZACIVSA-N	1	1	380.539	1.209	20	30		GDEDMO
C[C@H](C#N)OCC[NH+]1CCN(c2ncc(I)cn2)CC1	ZINC000879205068	656782351	/nfs/dbraw/zinc/78/23/51/656782351.db2.gz	UOXYWLYAMLCDBA-LLVKDONJSA-N	1	1	387.225	1.132	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)C(=O)N[C@H]1CCC[N@@H+]2CCSC[C@H]12	ZINC000931816549	657129429	/nfs/dbraw/zinc/12/94/29/657129429.db2.gz	MUVIEWIZLZDCJJ-JKSUJKDBSA-N	1	1	379.551	1.959	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)C(=O)N[C@H]1CCC[N@H+]2CCSC[C@H]12	ZINC000931816549	657129436	/nfs/dbraw/zinc/12/94/36/657129436.db2.gz	MUVIEWIZLZDCJJ-JKSUJKDBSA-N	1	1	379.551	1.959	20	30		GDEDMO
N#Cc1cnc(N[C@@H]2CCC[N@H+](CCN3CCOCC3)C2)c(Br)c1	ZINC000882986830	657261629	/nfs/dbraw/zinc/26/16/29/657261629.db2.gz	KRPYWFNLILXHHO-OAHLLOKOSA-N	1	1	394.317	1.924	20	30		GDEDMO
N#Cc1cnc(N[C@@H]2CCC[N@@H+](CCN3CCOCC3)C2)c(Br)c1	ZINC000882986830	657261636	/nfs/dbraw/zinc/26/16/36/657261636.db2.gz	KRPYWFNLILXHHO-OAHLLOKOSA-N	1	1	394.317	1.924	20	30		GDEDMO
COC(=O)[C@@H]1CN(C(=O)Nc2ccc(Br)c(C#N)n2)CC[N@@H+](C)C1	ZINC000883113129	657272859	/nfs/dbraw/zinc/27/28/59/657272859.db2.gz	JVBLYRWHGDNPNF-JTQLQIEISA-N	1	1	396.245	1.284	20	30		GDEDMO
CC#CCS(=O)(=O)c1cccc(C(=O)N2C[C@@H]([NH+](C)C)[C@@H](SC)C2)c1	ZINC000935113313	657402927	/nfs/dbraw/zinc/40/29/27/657402927.db2.gz	NQRAZPKBGXWXIS-SJORKVTESA-N	1	1	380.535	1.601	20	30		GDEDMO
C[C@@H](NC(=O)COc1cccc(Br)c1C#N)[C@@H]1C[N@@H+](C)CCN1C	ZINC000896533295	658784663	/nfs/dbraw/zinc/78/46/63/658784663.db2.gz	HQCJHZVDYHCLPL-DOMZBBRYSA-N	1	1	395.301	1.450	20	30		GDEDMO
Cc1nc(Br)c(Br)n1C[C@H](O)C[N@H+](C)CCC#N	ZINC000899898198	659064942	/nfs/dbraw/zinc/06/49/42/659064942.db2.gz	AUEVBFQIMGQZKS-SECBINFHSA-N	1	1	380.084	1.923	20	30		GDEDMO
Cc1nc(Br)c(Br)n1C[C@H](O)C[N@@H+](C)CCC#N	ZINC000899898198	659064950	/nfs/dbraw/zinc/06/49/50/659064950.db2.gz	AUEVBFQIMGQZKS-SECBINFHSA-N	1	1	380.084	1.923	20	30		GDEDMO
FC(F)(F)c1nc(C=NNC(=S)NCCC[NH+]2CCOCC2)cs1	ZINC000901138587	659195924	/nfs/dbraw/zinc/19/59/24/659195924.db2.gz	IVTSZAIOLHXZJD-UHFFFAOYSA-N	1	1	381.449	1.682	20	30		GDEDMO
CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncnc3[nH]cc(C#N)c31)CCC2	ZINC001164815211	720208264	/nfs/dbraw/zinc/20/82/64/720208264.db2.gz	XAJDJMVPYVYWHC-UHFFFAOYSA-N	1	1	392.467	1.637	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4ncc(C#N)cc4C#N)C3)O2)CC1	ZINC001164886172	721398357	/nfs/dbraw/zinc/39/83/57/721398357.db2.gz	DOYOTGOHEHWLOE-TZIWHRDSSA-N	1	1	380.496	1.590	20	30		GDEDMO
CN(C)C(=O)CN1CCC2(CCCN2c2ncc3c(c2C#N)CCC[NH2+]C3)CC1	ZINC001165008370	721730214	/nfs/dbraw/zinc/73/02/14/721730214.db2.gz	NDPFSQVUIUSDQX-UHFFFAOYSA-N	1	1	396.539	1.512	20	30		GDEDMO
C#CCCCCC(=O)N[C@@H]1[C@H]2C[N@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573282628	946695064	/nfs/dbraw/zinc/69/50/64/946695064.db2.gz	LUONULUMYGOKGF-MNZLEMJZSA-N	1	1	382.443	1.746	20	30		GDEDMO
C#CCOCCC(=O)N1CCC[C@H]([N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573287421	946835780	/nfs/dbraw/zinc/83/57/80/946835780.db2.gz	NIUOOTJXDCYTOM-KRWDZBQOSA-N	1	1	382.468	1.329	20	30		GDEDMO
C#CCO[C@H](C)C(=O)NC[C@@H](C)[N@@H+](CC)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573287640	946843817	/nfs/dbraw/zinc/84/38/17/946843817.db2.gz	ORQJTBPBFKGKGS-ZIAGYGMSSA-N	1	1	388.447	1.371	20	30		GDEDMO
C#CCOCCC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573287962	946853668	/nfs/dbraw/zinc/85/36/68/946853668.db2.gz	GZRFRLWARDEKEL-HNNXBMFYSA-N	1	1	386.431	1.126	20	30		GDEDMO
C#CCOCCC(=O)N[C@H]1CCC[N@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573287962	946853681	/nfs/dbraw/zinc/85/36/81/946853681.db2.gz	GZRFRLWARDEKEL-HNNXBMFYSA-N	1	1	386.431	1.126	20	30		GDEDMO
C#Cc1ccccc1CC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573290274	946900890	/nfs/dbraw/zinc/90/08/90/946900890.db2.gz	IOMGVQYIXNWNKY-KPFFTGBYSA-N	1	1	399.458	1.712	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2CC[C@@H](NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C[C@H]2C1	ZINC001573294372	946985974	/nfs/dbraw/zinc/98/59/74/946985974.db2.gz	ADEDPPXTVOAKOA-FPMFFAJLSA-N	1	1	375.864	1.778	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](C)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)s1	ZINC001573294812	946998908	/nfs/dbraw/zinc/99/89/08/946998908.db2.gz	LBVKHRKCFZENNY-NOLJZWGESA-N	1	1	390.513	1.846	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573567214	947039505	/nfs/dbraw/zinc/03/95/05/947039505.db2.gz	KFBIHZGOMLKRAV-CSMYWGQOSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)C1	ZINC001573567919	947058633	/nfs/dbraw/zinc/05/86/33/947058633.db2.gz	UXOJCUCNOPSQTD-YJYMSZOUSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)C1	ZINC001573568096	947066094	/nfs/dbraw/zinc/06/60/94/947066094.db2.gz	XRTIIELDNHNGCD-QRWLVFNGSA-N	1	1	379.468	1.841	20	30		GDEDMO
C=CC(C)(C)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@H]1O	ZINC001573305705	947158084	/nfs/dbraw/zinc/15/80/84/947158084.db2.gz	TXBFXSDMRGLEGR-QWHCGFSZSA-N	1	1	376.486	1.192	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573309910	947213629	/nfs/dbraw/zinc/21/36/29/947213629.db2.gz	PRMPFUIASDHTKJ-FZKQIMNGSA-N	1	1	390.513	1.678	20	30		GDEDMO
C=CCCOCC(=O)N1CCC[C@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)s1	ZINC001573336856	947511283	/nfs/dbraw/zinc/51/12/83/947511283.db2.gz	RZZBORHAUJXKTN-AWEZNQCLSA-N	1	1	390.513	1.944	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@@H+](C)Cc1ccc(C#N)c(F)c1	ZINC001574976425	950076790	/nfs/dbraw/zinc/07/67/90/950076790.db2.gz	SPKLMBOIIFTGRN-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001574982788	950183913	/nfs/dbraw/zinc/18/39/13/950183913.db2.gz	GZVCIIWAOQKXFR-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001574982788	950183931	/nfs/dbraw/zinc/18/39/31/950183931.db2.gz	GZVCIIWAOQKXFR-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H]1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC[N@@H+]1Cc1ccccc1	ZINC001576213537	950632032	/nfs/dbraw/zinc/63/20/32/950632032.db2.gz	CFUHIBBZLDMXKL-AWEZNQCLSA-N	1	1	375.440	1.629	20	30		GDEDMO
C[C@H]1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC[N@H+]1Cc1ccccc1	ZINC001576213537	950632040	/nfs/dbraw/zinc/63/20/40/950632040.db2.gz	CFUHIBBZLDMXKL-AWEZNQCLSA-N	1	1	375.440	1.629	20	30		GDEDMO
CN(C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[C@H]1CC[N@@H+](Cc2ccc(C#N)cc2)C1	ZINC001571121158	952516924	/nfs/dbraw/zinc/51/69/24/952516924.db2.gz	XAKPKNXTTKHZIE-INIZCTEOSA-N	1	1	376.424	1.413	20	30		GDEDMO
C[C@H](NC(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1C[NH+](Cc2ccc(C#N)s2)C1	ZINC001571209663	953066329	/nfs/dbraw/zinc/06/63/29/953066329.db2.gz	AOQKEDCRMHXSLA-JTQLQIEISA-N	1	1	382.453	1.378	20	30		GDEDMO
CCNS(=O)(=O)[C@@H]1CC[N@@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1	ZINC000179452048	530741600	/nfs/dbraw/zinc/74/16/00/530741600.db2.gz	HTVVXSAVMXIESM-CQSZACIVSA-N	1	1	384.889	1.554	20	30		GDEDMO
CC[C@@H]1C[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000519551091	531214978	/nfs/dbraw/zinc/21/49/78/531214978.db2.gz	DAYWKCGCZOMWQB-CYBMUJFWSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[C@@H]1C[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000519551091	531214982	/nfs/dbraw/zinc/21/49/82/531214982.db2.gz	DAYWKCGCZOMWQB-CYBMUJFWSA-N	1	1	379.258	1.812	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl	ZINC000293942297	531453890	/nfs/dbraw/zinc/45/38/90/531453890.db2.gz	ZXEXLRKAGPJFFK-UHFFFAOYSA-N	1	1	384.932	1.038	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl	ZINC000293942297	531453894	/nfs/dbraw/zinc/45/38/94/531453894.db2.gz	ZXEXLRKAGPJFFK-UHFFFAOYSA-N	1	1	384.932	1.038	20	30		GDEDMO
C[C@H](O)C[NH+]1CCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000450801715	531510766	/nfs/dbraw/zinc/51/07/66/531510766.db2.gz	SFPATBSCYRNKNJ-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[N@H+]1CC[C@@]2(CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)C2)C1	ZINC000581657281	531507292	/nfs/dbraw/zinc/50/72/92/531507292.db2.gz	BOOAZGLJAKGIKJ-QGZVFWFLSA-N	1	1	391.269	1.813	20	30		GDEDMO
C[N@@H+]1C[C@H]2[C@@H](CCN2S(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000590757850	531698253	/nfs/dbraw/zinc/69/82/53/531698253.db2.gz	KHOTXPQVNNHURW-ZANVPECISA-N	1	1	388.262	1.784	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NCCCS(=O)(=O)c1ccc(Cl)cc1	ZINC000296842015	531731229	/nfs/dbraw/zinc/73/12/29/531731229.db2.gz	JIWGZDICAUUHOB-UHFFFAOYSA-N	1	1	385.917	1.758	20	30		GDEDMO
COC(=O)[C@@H]1CN(C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@@H+](C)C1	ZINC000417100522	531753588	/nfs/dbraw/zinc/75/35/88/531753588.db2.gz	FUAAOXUQKQWBNB-LBPRGKRZSA-N	1	1	395.257	1.889	20	30		GDEDMO
CC[N@@H+](CCO)CCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1	ZINC000592789030	531800883	/nfs/dbraw/zinc/80/08/83/531800883.db2.gz	XMYLYZJWPWANNC-UHFFFAOYSA-N	1	1	395.301	1.187	20	30		GDEDMO
C[C@@H](CNC(=O)Cc1ccc(Br)cc1C#N)C[NH+]1CCOCC1	ZINC000593482693	531837221	/nfs/dbraw/zinc/83/72/21/531837221.db2.gz	ZCRRZIFPSMCTOR-ZDUSSCGKSA-N	1	1	380.286	1.948	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H](C)C[NH+]1CCOCC1	ZINC000735421009	599614128	/nfs/dbraw/zinc/61/41/28/599614128.db2.gz	WRJKSPOYYUTLEK-INIZCTEOSA-N	1	1	399.499	1.533	20	30		GDEDMO
C=CCC[C@@H](O)C[NH+]1CCN(c2oc(-c3ccco3)nc2-c2nn[nH]n2)CC1	ZINC000819734167	606744456	/nfs/dbraw/zinc/74/44/56/606744456.db2.gz	JIXBACVVZJTHLL-CYBMUJFWSA-N	1	1	385.428	1.564	20	30		GDEDMO
C#CC[N@@H+](CC(=O)Nc1c(-c2nn[nH]n2)cnn1-c1ccccc1)C1CCCC1	ZINC000819697853	606784511	/nfs/dbraw/zinc/78/45/11/606784511.db2.gz	MIJMWZWQUSGFOF-UHFFFAOYSA-N	1	1	390.451	1.869	20	30		GDEDMO
C#CC[N@H+](CC(=O)Nc1c(-c2nn[nH]n2)cnn1-c1ccccc1)C1CCCC1	ZINC000819697853	606784512	/nfs/dbraw/zinc/78/45/12/606784512.db2.gz	MIJMWZWQUSGFOF-UHFFFAOYSA-N	1	1	390.451	1.869	20	30		GDEDMO
N#Cc1cc(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)c[nH]1	ZINC000826383509	609192283	/nfs/dbraw/zinc/19/22/83/609192283.db2.gz	DROJIOKHCZRODH-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
CC(C)CS(=O)(=O)N1CCC(NC(=O)C[N@@H+](C)[C@H]2CCSC2)CC1	ZINC000329342923	645307831	/nfs/dbraw/zinc/30/78/31/645307831.db2.gz	CBJCHXPWOWNFAX-HNNXBMFYSA-N	1	1	377.576	1.830	20	30		GDEDMO
C[N@H+]1CCC[C@H](NC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1	ZINC000592759336	652202611	/nfs/dbraw/zinc/20/26/11/652202611.db2.gz	XFXOTDLDNFIFRF-HNNXBMFYSA-N	1	1	377.286	1.967	20	30		GDEDMO
CC[N@@H+](C)C[C@H](O)CN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	ZINC000593969177	652265236	/nfs/dbraw/zinc/26/52/36/652265236.db2.gz	WQTONTHCRVAENS-ROUUACIJSA-N	1	1	395.345	1.944	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC(C[NH+]2CCOCC2)C1	ZINC000597681754	652456358	/nfs/dbraw/zinc/45/63/58/652456358.db2.gz	FZEYKYPOQZVIAX-UHFFFAOYSA-N	1	1	378.270	1.654	20	30		GDEDMO
CN(CC(=O)N1CC[NH+](C)CC1)C(=O)Cc1ccc(Br)cc1C#N	ZINC000602193824	652623782	/nfs/dbraw/zinc/62/37/82/652623782.db2.gz	IFQVXLSWXAZSPP-UHFFFAOYSA-N	1	1	393.285	1.096	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](Oc2cncc(Br)c2)C1	ZINC000602881925	652651987	/nfs/dbraw/zinc/65/19/87/652651987.db2.gz	MRGPNOAEJYTLBK-DGCLKSJQSA-N	1	1	397.273	1.698	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@@H](Oc2cncc(Br)c2)C1	ZINC000602881925	652651988	/nfs/dbraw/zinc/65/19/88/652651988.db2.gz	MRGPNOAEJYTLBK-DGCLKSJQSA-N	1	1	397.273	1.698	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H]1CC[N@@H+](CCc2ccccc2)C1	ZINC000803644960	654981398	/nfs/dbraw/zinc/98/13/98/654981398.db2.gz	XPMTUHXUCBMENT-MRXNPFEDSA-N	1	1	394.313	1.692	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1cccc(Br)c1	ZINC000760570949	655117908	/nfs/dbraw/zinc/11/79/08/655117908.db2.gz	DSEQSUJWWUVBAC-RDJZCZTQSA-N	1	1	379.298	1.814	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1cccc(Br)c1	ZINC000760570949	655117913	/nfs/dbraw/zinc/11/79/13/655117913.db2.gz	DSEQSUJWWUVBAC-RDJZCZTQSA-N	1	1	379.298	1.814	20	30		GDEDMO
C[C@@H]([NH2+]CC(=O)NCCC#N)c1ccc(Br)cc1OCCCO	ZINC000812884893	655222109	/nfs/dbraw/zinc/22/21/09/655222109.db2.gz	DFSQFIZWPGCHLC-GFCCVEGCSA-N	1	1	384.274	1.891	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@H+](C)C[C@H]2C(C)C)s1	ZINC000820172467	655404122	/nfs/dbraw/zinc/40/41/22/655404122.db2.gz	VWHVIIOQTSYGKN-HNNXBMFYSA-N	1	1	385.555	1.554	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@H+](C)C[C@H]2C)s1	ZINC000820231774	655405427	/nfs/dbraw/zinc/40/54/27/655405427.db2.gz	HVVKKXKBCGPZRW-HIFRSBDPSA-N	1	1	385.555	1.554	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CC[N@H+](CCOC)C1	ZINC000865583330	655922377	/nfs/dbraw/zinc/92/23/77/655922377.db2.gz	ATXSWWQMEITVSJ-ZIAGYGMSSA-N	1	1	375.897	1.859	20	30		GDEDMO
CN1CC[NH+](C2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)CC1	ZINC000867817651	656121337	/nfs/dbraw/zinc/12/13/37/656121337.db2.gz	MMFVJTMOSVRWPX-UHFFFAOYSA-N	1	1	382.917	1.612	20	30		GDEDMO
COC(=O)c1ccc(C=NNCCC[NH+]2CCOCC2)cc1Br	ZINC000872372048	656324452	/nfs/dbraw/zinc/32/44/52/656324452.db2.gz	WTDYIJOJRNGEPR-UHFFFAOYSA-N	1	1	384.274	1.882	20	30		GDEDMO
N#Cc1ccc(Br)c(CN[C@@H]2CC[N@H+](CCN3CCOCC3)C2)c1	ZINC000921747481	656405510	/nfs/dbraw/zinc/40/55/10/656405510.db2.gz	PEVVMYGJXJKBBY-QGZVFWFLSA-N	1	1	393.329	1.817	20	30		GDEDMO
N#Cc1ccc(Br)c(CN[C@@H]2CC[N@@H+](CCN3CCOCC3)C2)c1	ZINC000921747481	656405512	/nfs/dbraw/zinc/40/55/12/656405512.db2.gz	PEVVMYGJXJKBBY-QGZVFWFLSA-N	1	1	393.329	1.817	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H]3[C@@H]2CCC[N@@H+]3C)s1	ZINC000874821459	656489325	/nfs/dbraw/zinc/48/93/25/656489325.db2.gz	PGUGHCAMIWKYKF-GJZGRUSLSA-N	1	1	383.539	1.450	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)Cc2csc(S[C@@H](CC)C(N)=O)n2)C1	ZINC000923595695	656574367	/nfs/dbraw/zinc/57/43/67/656574367.db2.gz	MSCMLXOJCBICBK-OCCSQVGLSA-N	1	1	380.539	1.255	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)Cc2csc(S[C@@H](CC)C(N)=O)n2)C1	ZINC000923595695	656574371	/nfs/dbraw/zinc/57/43/71/656574371.db2.gz	MSCMLXOJCBICBK-OCCSQVGLSA-N	1	1	380.539	1.255	20	30		GDEDMO
CN(C)CC[NH+]1CCC(NC(=O)Nc2ccc(Br)c(C#N)n2)CC1	ZINC000883078746	657267908	/nfs/dbraw/zinc/26/79/08/657267908.db2.gz	BKRFORWNWQRRKI-UHFFFAOYSA-N	1	1	395.305	1.863	20	30		GDEDMO
C[C@@H]1CN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@@H](C)C[N@@H+]1CCO	ZINC000883114485	657272758	/nfs/dbraw/zinc/27/27/58/657272758.db2.gz	XIOUPKGRTVLRRL-MNOVXSKESA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@@H]1CN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@@H](C)C[N@H+]1CCO	ZINC000883114485	657272765	/nfs/dbraw/zinc/27/27/65/657272765.db2.gz	XIOUPKGRTVLRRL-MNOVXSKESA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@@H]1CN(c2snc(Cl)c2C#N)C[C@H]1NC(=O)[C@H]1C[N@H+](C)C[C@@H](C)O1	ZINC001042629482	657758482	/nfs/dbraw/zinc/75/84/82/657758482.db2.gz	KDJILIWHLJXGSF-FPQZTECRSA-N	1	1	383.905	1.328	20	30		GDEDMO
C[C@@H]1CN(c2snc(Cl)c2C#N)C[C@H]1NC(=O)[C@H]1C[N@@H+](C)C[C@@H](C)O1	ZINC001042629482	657758496	/nfs/dbraw/zinc/75/84/96/657758496.db2.gz	KDJILIWHLJXGSF-FPQZTECRSA-N	1	1	383.905	1.328	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1	ZINC000906886949	659609513	/nfs/dbraw/zinc/60/95/13/659609513.db2.gz	GBZRLPALBBKLAP-CHWSQXEVSA-N	1	1	377.491	1.914	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000906886949	659609520	/nfs/dbraw/zinc/60/95/20/659609520.db2.gz	GBZRLPALBBKLAP-CHWSQXEVSA-N	1	1	377.491	1.914	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CCC[N@@H+](CCO)CC2)ccc1Br	ZINC000906964659	659630426	/nfs/dbraw/zinc/63/04/26/659630426.db2.gz	SZRVEDOSIJKADY-UHFFFAOYSA-N	1	1	388.287	1.009	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CCC[N@H+](CCO)CC2)ccc1Br	ZINC000906964659	659630430	/nfs/dbraw/zinc/63/04/30/659630430.db2.gz	SZRVEDOSIJKADY-UHFFFAOYSA-N	1	1	388.287	1.009	20	30		GDEDMO
CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)S(=O)(=O)Cc1csc(C#N)c1	ZINC000914030643	660111692	/nfs/dbraw/zinc/11/16/92/660111692.db2.gz	CFKKNZOKBGUOIE-INIZCTEOSA-N	1	1	384.571	1.797	20	30		GDEDMO
CC[N@@H+]1CCC[C@H]1CN(CCN(C)C)S(=O)(=O)Cc1csc(C#N)c1	ZINC000914030643	660111694	/nfs/dbraw/zinc/11/16/94/660111694.db2.gz	CFKKNZOKBGUOIE-INIZCTEOSA-N	1	1	384.571	1.797	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ccc4c(C#N)c[nH]c4n3)C2)C1	ZINC001164717565	720258832	/nfs/dbraw/zinc/25/88/32/720258832.db2.gz	BDPKNRAWOYWVLB-HXUWFJFHSA-N	1	1	382.468	1.099	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ccc4c(C#N)c[nH]c4n3)C2)C1	ZINC001164717565	720258846	/nfs/dbraw/zinc/25/88/46/720258846.db2.gz	BDPKNRAWOYWVLB-HXUWFJFHSA-N	1	1	382.468	1.099	20	30		GDEDMO
N#Cc1nc(Cl)cnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164741201	720816598	/nfs/dbraw/zinc/81/65/98/720816598.db2.gz	MGGGUWKTBSZKQG-ZMSDIMECSA-N	1	1	398.902	1.973	20	30		GDEDMO
Cc1nc(C#N)cnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164748895	720842539	/nfs/dbraw/zinc/84/25/39/720842539.db2.gz	VCCALWXLXJEJDX-YTQUADARSA-N	1	1	378.484	1.628	20	30		GDEDMO
COC(=O)c1cc(C#N)cnc1N1C[C@@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@H]2C1	ZINC001164764652	721232922	/nfs/dbraw/zinc/23/29/22/721232922.db2.gz	PJBJVGBTVZYDAM-IRXDYDNUSA-N	1	1	380.452	1.432	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4nnc(Cl)cc4C#N)C3)O2)CC1	ZINC001164887424	721395645	/nfs/dbraw/zinc/39/56/45/721395645.db2.gz	IBULZJPWDKOFGY-QFBILLFUSA-N	1	1	390.919	1.767	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CC[C@H](Nc2cccc(F)c2-c2nn[nH]n2)C1	ZINC001573285120	946768302	/nfs/dbraw/zinc/76/83/02/946768302.db2.gz	DHMHKZBLIGIYHX-BBRMVZONSA-N	1	1	383.431	1.116	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC[C@H](Nc2cccc(F)c2-c2nn[nH]n2)C1	ZINC001573285120	946768316	/nfs/dbraw/zinc/76/83/16/946768316.db2.gz	DHMHKZBLIGIYHX-BBRMVZONSA-N	1	1	383.431	1.116	20	30		GDEDMO
C#CCO[C@H](C)C(=O)NCC[N@H+](Cc1cc(-c2nn[nH]n2)ccc1F)C1CC1	ZINC001573288000	946851722	/nfs/dbraw/zinc/85/17/22/946851722.db2.gz	QYTDFROPSCTDHC-CYBMUJFWSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@H](C)C(=O)NCC[N@@H+](Cc1cc(-c2nn[nH]n2)ccc1F)C1CC1	ZINC001573288000	946851737	/nfs/dbraw/zinc/85/17/37/946851737.db2.gz	QYTDFROPSCTDHC-CYBMUJFWSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@H]1CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573288506	946867703	/nfs/dbraw/zinc/86/77/03/946867703.db2.gz	VAYJGIRTFOAWHR-BBRMVZONSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@H]1CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573288506	946867713	/nfs/dbraw/zinc/86/77/13/946867713.db2.gz	VAYJGIRTFOAWHR-BBRMVZONSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@H]2C)nc1	ZINC001573290800	946909957	/nfs/dbraw/zinc/90/99/57/946909957.db2.gz	PVVAMDNGPHPFQZ-AUUYWEPGSA-N	1	1	387.447	1.493	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)C1	ZINC001573566691	947028988	/nfs/dbraw/zinc/02/89/88/947028988.db2.gz	FLABYRMBXVGDNI-DJJJIMSYSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)CC1	ZINC001573567447	947043708	/nfs/dbraw/zinc/04/37/08/947043708.db2.gz	NEWCWMMVKCDHOQ-OAHLLOKOSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2	ZINC001573572038	947109646	/nfs/dbraw/zinc/10/96/46/947109646.db2.gz	DHSIRPULNFDWME-FXHACXQTSA-N	1	1	383.431	1.779	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573309575	947203767	/nfs/dbraw/zinc/20/37/67/947203767.db2.gz	KZFZJLOJXNVSFR-PXAZEXFGSA-N	1	1	376.486	1.336	20	30		GDEDMO
C[C@H](C#N)C(=O)NCC[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C[C@H]1C	ZINC001573583472	947205751	/nfs/dbraw/zinc/20/57/51/947205751.db2.gz	MMCDHUJVTPJDJC-UMVBOHGHSA-N	1	1	385.447	1.740	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]([N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573309996	947213122	/nfs/dbraw/zinc/21/31/22/947213122.db2.gz	QUSPIRXGOPGPIG-OXQOHEQNSA-N	1	1	384.484	1.617	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@@H+](Cc1cccc(-c3nn[nH]n3)c1)CC2	ZINC001573586054	947274535	/nfs/dbraw/zinc/27/45/35/947274535.db2.gz	YLXQGOSMVUCPDN-JNAXZKDPSA-N	1	1	379.468	1.887	20	30		GDEDMO
C=CCCOCC(=O)N[C@@]1(C)CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573336045	947498745	/nfs/dbraw/zinc/49/87/45/947498745.db2.gz	HKJIVNONZJPCFD-KRWDZBQOSA-N	1	1	376.486	1.602	20	30		GDEDMO
C[C@H](NC(=O)C#CC1CC1)[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001575248098	949058572	/nfs/dbraw/zinc/05/85/72/949058572.db2.gz	NIZHPLOLRMIFTP-HNAYVOBHSA-N	1	1	378.480	1.997	20	30		GDEDMO
N#Cc1ncc(NC2CC[NH+](CCc3ccccc3)CC2)nc1-c1nn[nH]n1	ZINC001571116844	952477837	/nfs/dbraw/zinc/47/78/37/952477837.db2.gz	DUKNPCZNKWWWTI-UHFFFAOYSA-N	1	1	375.440	1.647	20	30		GDEDMO
C[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C[C@H]1NC(=O)c1cc(C#N)c[nH]1	ZINC001571119837	952495426	/nfs/dbraw/zinc/49/54/26/952495426.db2.gz	GLMXPXIDQNTNKL-SJKOYZFVSA-N	1	1	376.424	1.317	20	30		GDEDMO
CN(C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[C@@H]1CC[N@@H+](Cc2ccc(C#N)cc2)C1	ZINC001571121159	952515663	/nfs/dbraw/zinc/51/56/63/952515663.db2.gz	XAKPKNXTTKHZIE-MRXNPFEDSA-N	1	1	376.424	1.413	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c(Br)c1	ZINC000181104377	530778385	/nfs/dbraw/zinc/77/83/85/530778385.db2.gz	IRMZYSHEBBFVAQ-LBPRGKRZSA-N	1	1	387.303	1.326	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c(Br)c1	ZINC000181104377	530778388	/nfs/dbraw/zinc/77/83/88/530778388.db2.gz	IRMZYSHEBBFVAQ-LBPRGKRZSA-N	1	1	387.303	1.326	20	30		GDEDMO
COC(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2Br)CC[N@H+](C)C1	ZINC000413899851	531421017	/nfs/dbraw/zinc/42/10/17/531421017.db2.gz	YMVSOWFXBGASRC-GFCCVEGCSA-N	1	1	380.242	1.498	20	30		GDEDMO
COC(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2Br)CC[N@@H+](C)C1	ZINC000413899851	531421021	/nfs/dbraw/zinc/42/10/21/531421021.db2.gz	YMVSOWFXBGASRC-GFCCVEGCSA-N	1	1	380.242	1.498	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1	ZINC000448874639	531461733	/nfs/dbraw/zinc/46/17/33/531461733.db2.gz	ONNBRTCRVBKLJG-LBPRGKRZSA-N	1	1	393.285	1.638	20	30		GDEDMO
CCOCC[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000449859328	531479271	/nfs/dbraw/zinc/47/92/71/531479271.db2.gz	VUQTUTXMQZIYQQ-UHFFFAOYSA-N	1	1	396.285	1.880	20	30		GDEDMO
C[C@@H](CNC(=O)COc1cccc(Br)c1C#N)C[NH+]1CCOCC1	ZINC000449913473	531481816	/nfs/dbraw/zinc/48/18/16/531481816.db2.gz	NPSWLGNNVWAUEB-ZDUSSCGKSA-N	1	1	396.285	1.784	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@H]2C1	ZINC000590282694	531688276	/nfs/dbraw/zinc/68/82/76/531688276.db2.gz	WNVWDXISQXUKOQ-RISCZKNCSA-N	1	1	377.242	1.422	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NC[C@@H](O)C[N@@H+]1CCc2ccccc2C1	ZINC000593549603	531843199	/nfs/dbraw/zinc/84/31/99/531843199.db2.gz	JOJIXNQIAMSTDV-OAHLLOKOSA-N	1	1	377.491	1.317	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NC[C@@H](O)C[N@H+]1CCc2ccccc2C1	ZINC000593549603	531843205	/nfs/dbraw/zinc/84/32/05/531843205.db2.gz	JOJIXNQIAMSTDV-OAHLLOKOSA-N	1	1	377.491	1.317	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](CO)c1ccc(Br)c(F)c1	ZINC000429018207	532222258	/nfs/dbraw/zinc/22/22/58/532222258.db2.gz	HQFUBEKIMBRTKR-NOZJJQNGSA-N	1	1	388.237	1.612	20	30		GDEDMO
C=CC[N@@H+](CCN1C(=O)NC2(CCCC2)C1=O)Cc1cccc(-c2nn[nH]n2)c1	ZINC000735419439	599129874	/nfs/dbraw/zinc/12/98/74/599129874.db2.gz	TUHUUAMAPKLBGR-UHFFFAOYSA-N	1	1	395.467	1.719	20	30		GDEDMO
N#Cc1ccc(C[NH+]2CCN(c3nc4ccccn4c3-c3nn[nH]n3)CC2)cc1	ZINC000737713455	598566752	/nfs/dbraw/zinc/56/67/52/598566752.db2.gz	XUDGVYORZVIEFH-UHFFFAOYSA-N	1	1	385.435	1.708	20	30		GDEDMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCOc1ccccc1-c1nn[nH]n1	ZINC000820804104	606785006	/nfs/dbraw/zinc/78/50/06/606785006.db2.gz	MOZHIDMSIUQRAQ-CQSZACIVSA-N	1	1	391.439	1.118	20	30		GDEDMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@H+]1CCOc1ccccc1-c1nn[nH]n1	ZINC000820804104	606785007	/nfs/dbraw/zinc/78/50/07/606785007.db2.gz	MOZHIDMSIUQRAQ-CQSZACIVSA-N	1	1	391.439	1.118	20	30		GDEDMO
CCN(CCC#N)S(=O)(=O)NC[C@@H](c1cccs1)N1CC[NH+](C)CC1	ZINC000554520687	650677173	/nfs/dbraw/zinc/67/71/73/650677173.db2.gz	KGRVAPGZLKEPPS-HNNXBMFYSA-N	1	1	385.559	1.107	20	30		GDEDMO
CC(C)CS(=O)(=O)N1CCC(NC(=O)[C@@H](C)[NH+]2CCSCC2)CC1	ZINC000329389523	645310290	/nfs/dbraw/zinc/31/02/90/645310290.db2.gz	UNFUEMBIXYTFPV-CQSZACIVSA-N	1	1	377.576	1.830	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cc(Br)cc(OC)c2)CC1	ZINC000921438053	660300322	/nfs/dbraw/zinc/30/03/22/660300322.db2.gz	OYUKJWDICZUINU-UHFFFAOYSA-N	1	1	387.299	1.834	20	30		GDEDMO
C[C@H](O)C[N@H+]1CCN(C(=O)Cc2ccc(Br)cc2C#N)[C@H](C)C1	ZINC000593618184	652225027	/nfs/dbraw/zinc/22/50/27/652225027.db2.gz	HCNBYRXXWLNQBE-OLZOCXBDSA-N	1	1	380.286	1.777	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)ccc1C(F)(F)F	ZINC000594478688	652304618	/nfs/dbraw/zinc/30/46/18/652304618.db2.gz	WPTMGPKFNHRXAQ-NWDGAFQWSA-N	1	1	375.372	1.017	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)ccc1C(F)(F)F	ZINC000594478688	652304623	/nfs/dbraw/zinc/30/46/23/652304623.db2.gz	WPTMGPKFNHRXAQ-NWDGAFQWSA-N	1	1	375.372	1.017	20	30		GDEDMO
N#Cc1ccc(Br)c(Cn2cc(C[N@H+]3CCC[C@H]3CO)nn2)c1	ZINC000603241390	652687698	/nfs/dbraw/zinc/68/76/98/652687698.db2.gz	LNNRXFTXYYWDRH-HNNXBMFYSA-N	1	1	376.258	1.917	20	30		GDEDMO
N#Cc1ccc(Br)c(Cn2cc(C[N@@H+]3CCC[C@H]3CO)nn2)c1	ZINC000603241390	652687702	/nfs/dbraw/zinc/68/77/02/652687702.db2.gz	LNNRXFTXYYWDRH-HNNXBMFYSA-N	1	1	376.258	1.917	20	30		GDEDMO
C#C[C@H](C)[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000769976305	654494626	/nfs/dbraw/zinc/49/46/26/654494626.db2.gz	YSTYYVOZNXPBSI-LBPRGKRZSA-N	1	1	389.930	1.188	20	30		GDEDMO
C#C[C@H](C)[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000769976305	654494627	/nfs/dbraw/zinc/49/46/27/654494627.db2.gz	YSTYYVOZNXPBSI-LBPRGKRZSA-N	1	1	389.930	1.188	20	30		GDEDMO
C#CCC[NH+]1CCN(CC(=O)Nc2ccc(I)cc2)CC1	ZINC000776592445	654697993	/nfs/dbraw/zinc/69/79/93/654697993.db2.gz	GAZWOVCGZFWTJC-UHFFFAOYSA-N	1	1	397.260	1.871	20	30		GDEDMO
C[NH+]1CCN(c2ncc(C=[NH+][N-]c3ccc(Br)cn3)cn2)CC1	ZINC000755689251	654997521	/nfs/dbraw/zinc/99/75/21/654997521.db2.gz	NTFXGUUVMLAUTH-UHFFFAOYSA-N	1	1	376.262	1.832	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1	ZINC000756545985	655022059	/nfs/dbraw/zinc/02/20/59/655022059.db2.gz	XWFLNERRMDMCNQ-DZGCQCFKSA-N	1	1	384.885	1.648	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(F)c(Br)cc1F	ZINC000815082826	655286185	/nfs/dbraw/zinc/28/61/85/655286185.db2.gz	HBZOSHLMBRJKPV-UHFFFAOYSA-N	1	1	381.242	1.961	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(F)c(Br)cc1F	ZINC000815082826	655286189	/nfs/dbraw/zinc/28/61/89/655286189.db2.gz	HBZOSHLMBRJKPV-UHFFFAOYSA-N	1	1	381.242	1.961	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F	ZINC000815083252	655286253	/nfs/dbraw/zinc/28/62/53/655286253.db2.gz	TZARMWFQCNSOQI-UHFFFAOYSA-N	1	1	376.837	1.499	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(OC)cc1Br	ZINC000815861636	655306849	/nfs/dbraw/zinc/30/68/49/655306849.db2.gz	RGRIYGCIYPAYQC-UHFFFAOYSA-N	1	1	382.258	1.468	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@H]2CC[N@@H+](C)[C@H](C)C2)s1	ZINC000820242596	655406024	/nfs/dbraw/zinc/40/60/24/655406024.db2.gz	WBDBWKQRBYTRPZ-KGLIPLIRSA-N	1	1	385.555	1.696	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C)[N@@H+](CC)C[C@@H]2C)s1	ZINC000821441391	655430028	/nfs/dbraw/zinc/43/00/28/655430028.db2.gz	CFIQCWDFVSBYNQ-KBPBESRZSA-N	1	1	385.555	1.696	20	30		GDEDMO
Cc1c(Br)c(C)n(NC(=O)C[N@@H+](C)[C@@H]2CCSC2)c(=O)c1C#N	ZINC000848376572	655489014	/nfs/dbraw/zinc/48/90/14/655489014.db2.gz	YJAYRFUVBYQNIU-LLVKDONJSA-N	1	1	399.314	1.607	20	30		GDEDMO
Cc1c(Br)c(C)n(NC(=O)C[N@H+](C)[C@@H]2CCSC2)c(=O)c1C#N	ZINC000848376572	655489016	/nfs/dbraw/zinc/48/90/16/655489016.db2.gz	YJAYRFUVBYQNIU-LLVKDONJSA-N	1	1	399.314	1.607	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CC[C@@H](Oc2cncc(Br)c2)C1	ZINC000854578036	655670022	/nfs/dbraw/zinc/67/00/22/655670022.db2.gz	BRRSUHLLVJXAJM-ZBFHGGJFSA-N	1	1	378.270	1.921	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC[C@@H](Oc2cncc(Br)c2)C1	ZINC000854578036	655670025	/nfs/dbraw/zinc/67/00/25/655670025.db2.gz	BRRSUHLLVJXAJM-ZBFHGGJFSA-N	1	1	378.270	1.921	20	30		GDEDMO
C#CCN(c1nc(N)nc(N)[nH+]1)[C@@H]1CCOc2ccc(Br)cc21	ZINC000858410065	655747848	/nfs/dbraw/zinc/74/78/48/655747848.db2.gz	LNZQDMYIQVDFAA-LLVKDONJSA-N	1	1	375.230	1.762	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC[NH+]1CCOCC1	ZINC000864414789	655897445	/nfs/dbraw/zinc/89/74/45/655897445.db2.gz	XHPRJULOCVNHRY-CQSZACIVSA-N	1	1	375.897	1.861	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@@H+](CCO)C[C@@H]1C	ZINC000868810201	656170036	/nfs/dbraw/zinc/17/00/36/656170036.db2.gz	QBELKYAPEVYHKL-UONOGXRCSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@H+](CCO)C[C@@H]1C	ZINC000868810201	656170037	/nfs/dbraw/zinc/17/00/37/656170037.db2.gz	QBELKYAPEVYHKL-UONOGXRCSA-N	1	1	375.897	1.547	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)cc1OC	ZINC000873896327	656427142	/nfs/dbraw/zinc/42/71/42/656427142.db2.gz	SDMAJBNCHLLJQG-UHFFFAOYSA-N	1	1	382.258	1.468	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CC[N@H+]3CCCC[C@@H]23)s1	ZINC000874050493	656439183	/nfs/dbraw/zinc/43/91/83/656439183.db2.gz	RIOPWWKANITCDK-CABCVRRESA-N	1	1	383.539	1.498	20	30		GDEDMO
C[N@H+]1CCC[C@@H]2[C@@H]1CCN2C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000874366740	656465488	/nfs/dbraw/zinc/46/54/88/656465488.db2.gz	IQQGETKTTIMQAM-LSDHHAIUSA-N	1	1	391.269	1.954	20	30		GDEDMO
C[NH+]1CCN(C(=O)C2CCN(c3ncc(C#N)cc3Br)CC2)CC1	ZINC000881807972	656963580	/nfs/dbraw/zinc/96/35/80/656963580.db2.gz	JLHPBMQBCLVOND-UHFFFAOYSA-N	1	1	392.301	1.706	20	30		GDEDMO
COCC[N@@H+](C)CCN1C[C@@H](Nc2ncc(C#N)cc2Br)CC1=O	ZINC000882476584	657129647	/nfs/dbraw/zinc/12/96/47/657129647.db2.gz	IXUNTDWEKYRZJX-ZDUSSCGKSA-N	1	1	396.289	1.307	20	30		GDEDMO
CC[C@@H](CO)[NH+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)CC1	ZINC000883093130	657270168	/nfs/dbraw/zinc/27/01/68/657270168.db2.gz	LBLTYPNPBSEOTM-NSHDSACASA-N	1	1	382.262	1.636	20	30		GDEDMO
C[C@@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883114487	657272813	/nfs/dbraw/zinc/27/28/13/657272813.db2.gz	XIOUPKGRTVLRRL-WDEREUQCSA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883114487	657272818	/nfs/dbraw/zinc/27/28/18/657272818.db2.gz	XIOUPKGRTVLRRL-WDEREUQCSA-N	1	1	382.262	1.635	20	30		GDEDMO
C=CCOC(=O)[C@@H](N)CC(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000884318525	657345062	/nfs/dbraw/zinc/34/50/62/657345062.db2.gz	YSPWIVBRYWQXJU-AWEZNQCLSA-N	1	1	384.274	1.896	20	30		GDEDMO
CO[C@@H]1CN(c2snc(Cl)c2C#N)C[C@H]1NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C	ZINC001043012054	657759175	/nfs/dbraw/zinc/75/91/75/657759175.db2.gz	SRIOJEPOVLIMMU-FPQZTECRSA-N	1	1	383.905	1.328	20	30		GDEDMO
C[N@@H+]1CCO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2snc(Cl)c2C#N)C1	ZINC001054935676	677679544	/nfs/dbraw/zinc/67/95/44/677679544.db2.gz	URUZZRGHVUCPBY-IXOXFDKPSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2snc(Cl)c2C#N)C1	ZINC001054935676	677679545	/nfs/dbraw/zinc/67/95/45/677679545.db2.gz	URUZZRGHVUCPBY-IXOXFDKPSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@@H+]1CCO[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(C#N)c(Cl)s2)C1	ZINC001055296497	677679913	/nfs/dbraw/zinc/67/99/13/677679913.db2.gz	SFLGTMGPLIXIBZ-AAXDQBDMSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(C#N)c(Cl)s2)C1	ZINC001055296497	677679914	/nfs/dbraw/zinc/67/99/14/677679914.db2.gz	SFLGTMGPLIXIBZ-AAXDQBDMSA-N	1	1	381.889	1.225	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(C(C)C)ccc3C#N)C2)C1	ZINC001164719305	720218813	/nfs/dbraw/zinc/21/88/13/720218813.db2.gz	QVUUEQLSAKGLSO-OAQYLSRUSA-N	1	1	385.512	1.741	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(C(C)C)ccc3C#N)C2)C1	ZINC001164719305	720218819	/nfs/dbraw/zinc/21/88/19/720218819.db2.gz	QVUUEQLSAKGLSO-OAQYLSRUSA-N	1	1	385.512	1.741	20	30		GDEDMO
N#Cc1cnc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c(C#N)c1	ZINC001164744981	720820381	/nfs/dbraw/zinc/82/03/81/720820381.db2.gz	VTVAREWTGHTBGP-HSALFYBXSA-N	1	1	388.479	1.796	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1	ZINC001164878622	721179549	/nfs/dbraw/zinc/17/95/49/721179549.db2.gz	QRZLIEPIIOXPJK-IRXDYDNUSA-N	1	1	389.463	1.657	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ccc(Cl)c(C#N)n3)CC2)C1	ZINC001164869369	721263456	/nfs/dbraw/zinc/26/34/56/721263456.db2.gz	LXUJHYUDJABIIT-UHFFFAOYSA-N	1	1	391.903	1.614	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4nnc(Cl)cc4C#N)C3)O2)CC1	ZINC001164887422	721395113	/nfs/dbraw/zinc/39/51/13/721395113.db2.gz	IBULZJPWDKOFGY-LPHOPBHVSA-N	1	1	390.919	1.767	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001571285438	945917276	/nfs/dbraw/zinc/91/72/76/945917276.db2.gz	DOSQWGZFSHAKGY-ZIEJDFEHSA-N	1	1	387.875	1.730	20	30		GDEDMO
C#CCN(C)c1nnc(-c2ccc(-c3nn[nH]n3)cc2)n1CCn1cc[nH+]c1C	ZINC001573282300	946689102	/nfs/dbraw/zinc/68/91/02/946689102.db2.gz	IAZNZZKBWIOPHR-UHFFFAOYSA-N	1	1	388.439	1.400	20	30		GDEDMO
C#CCCCCC(=O)N[C@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@H]1O	ZINC001573283211	946710031	/nfs/dbraw/zinc/71/00/31/946710031.db2.gz	GFIOGZISQDIDST-ZWKOTPCHSA-N	1	1	382.468	1.112	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N1CCC[C@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573285743	946788194	/nfs/dbraw/zinc/78/81/94/946788194.db2.gz	MPQDARQBCWAMOX-YJBOKZPZSA-N	1	1	382.468	1.328	20	30		GDEDMO
C#Cc1ccc(C(=O)NCC2C[NH+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)cc1	ZINC001573287166	946829727	/nfs/dbraw/zinc/82/97/27/946829727.db2.gz	GHKASTXGNPKPHE-UHFFFAOYSA-N	1	1	390.422	1.849	20	30		GDEDMO
C#CCOCCC(=O)N1CCC[C@@H]([N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573287423	946835235	/nfs/dbraw/zinc/83/52/35/946835235.db2.gz	NIUOOTJXDCYTOM-QGZVFWFLSA-N	1	1	382.468	1.329	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2cc[nH+]cc2-c2nn[nH]n2)cn1	ZINC001573290834	946912345	/nfs/dbraw/zinc/91/23/45/946912345.db2.gz	QQRXITGTHXDMDW-KYJSFNMBSA-N	1	1	386.419	1.178	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]2C)c1	ZINC001573292495	946934454	/nfs/dbraw/zinc/93/44/54/946934454.db2.gz	WISOEJCTJPANQM-AUUYWEPGSA-N	1	1	387.447	1.493	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](C)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573294417	946988323	/nfs/dbraw/zinc/98/83/23/946988323.db2.gz	FJXYGCYIFLZPRB-WBAXXEDZSA-N	1	1	384.484	1.784	20	30		GDEDMO
C=C1CC(C)(C(=O)NC[C@]2(O)CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)C1	ZINC001573300334	947109397	/nfs/dbraw/zinc/10/93/97/947109397.db2.gz	XUOFROGHLPNSFG-HXUWFJFHSA-N	1	1	382.468	1.276	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@H]1CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573310206	947219471	/nfs/dbraw/zinc/21/94/71/947219471.db2.gz	UXCCUISLRJIBPK-AUUYWEPGSA-N	1	1	388.447	1.271	20	30		GDEDMO
C=C[C@](C)(CCOC)C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573310761	947227991	/nfs/dbraw/zinc/22/79/91/947227991.db2.gz	ZLWZNOYLMOEKNQ-OXJNMPFZSA-N	1	1	384.484	1.786	20	30		GDEDMO
C=CCC(CC=C)C(=O)N[C@@H]1C[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@H]1OC	ZINC001573325897	947365764	/nfs/dbraw/zinc/36/57/64/947365764.db2.gz	HYYRRPBERYLBGH-RTBURBONSA-N	1	1	396.495	1.951	20	30		GDEDMO
C=CCCOCC(=O)N1CCC[C@H]2[C@@H]1CCN2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573336189	947503718	/nfs/dbraw/zinc/50/37/18/947503718.db2.gz	KQCHCAPWUQBZBS-IRXDYDNUSA-N	1	1	383.456	1.424	20	30		GDEDMO
C=CCCOCC(=O)NC1C[C@H]2CC[C@@H](C1)N2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573337601	947518057	/nfs/dbraw/zinc/51/80/57/947518057.db2.gz	YZPUGBZWOOOCOS-GOOCMWNKSA-N	1	1	383.456	1.470	20	30		GDEDMO
C=CC[N@@H+](C)CCN(CC)S(=O)(=O)Cc1c(C)cc(-c2nn[nH]n2)cc1C	ZINC001573342431	947542191	/nfs/dbraw/zinc/54/21/91/947542191.db2.gz	YJIPYHVKFQJPRP-UHFFFAOYSA-N	1	1	392.529	1.753	20	30		GDEDMO
C=CC[N@H+](C)CCN(CC)S(=O)(=O)Cc1c(C)cc(-c2nn[nH]n2)cc1C	ZINC001573342431	947542205	/nfs/dbraw/zinc/54/22/05/947542205.db2.gz	YJIPYHVKFQJPRP-UHFFFAOYSA-N	1	1	392.529	1.753	20	30		GDEDMO
CC(C)(C)C#CC(=O)NC[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573793769	949305465	/nfs/dbraw/zinc/30/54/65/949305465.db2.gz	YVOBMOKJBNVIHL-AWEZNQCLSA-N	1	1	384.459	1.993	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)C#CC2CC2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575866542	949417633	/nfs/dbraw/zinc/41/76/33/949417633.db2.gz	GPEHOWUQNZRPAH-SCLBCKFNSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)C#CC2CC2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001575866542	949417644	/nfs/dbraw/zinc/41/76/44/949417644.db2.gz	GPEHOWUQNZRPAH-SCLBCKFNSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001575892233	950060515	/nfs/dbraw/zinc/06/05/15/950060515.db2.gz	UQQLXMFMSMSZLR-DYVFJYSZSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2ccc(C#N)[nH]2)CCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001575892657	950082951	/nfs/dbraw/zinc/08/29/51/950082951.db2.gz	YQNZOYHSXFSIGP-FZMZJTMJSA-N	1	1	377.412	1.249	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@H+](C)Cc1ccc(C#N)cc1F	ZINC001574991443	950405398	/nfs/dbraw/zinc/40/53/98/950405398.db2.gz	LSOXPCYEOZCDCL-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@@H+](C)Cc1ccc(C#N)cc1F	ZINC001574991443	950405411	/nfs/dbraw/zinc/40/54/11/950405411.db2.gz	LSOXPCYEOZCDCL-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1Nc1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001576215937	950718464	/nfs/dbraw/zinc/71/84/64/950718464.db2.gz	WWHBHCYBUZWHNC-BBRMVZONSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1Nc1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001576215937	950718483	/nfs/dbraw/zinc/71/84/83/950718483.db2.gz	WWHBHCYBUZWHNC-BBRMVZONSA-N	1	1	375.440	1.851	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+](C)[C@@H]1CCCN(C(=O)[C@@H](C)C#N)C1	ZINC001571233631	953194832	/nfs/dbraw/zinc/19/48/32/953194832.db2.gz	YVNOYZLWLGWENY-XJKSGUPXSA-N	1	1	383.456	1.458	20	30		GDEDMO
N#Cc1cccc(C[NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1	ZINC000030906126	530600923	/nfs/dbraw/zinc/60/09/23/530600923.db2.gz	NMPUTZBQFYUMCO-UHFFFAOYSA-N	1	1	377.491	1.930	20	30		GDEDMO
C[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)C1CCN(S(C)(=O)=O)CC1	ZINC000121506246	530956808	/nfs/dbraw/zinc/95/68/08/530956808.db2.gz	IWAHBSPEXUZTGZ-UHFFFAOYSA-N	1	1	384.889	1.506	20	30		GDEDMO
N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@@H]([NH+]3CC=CC3)C2)c1	ZINC000155251157	531198076	/nfs/dbraw/zinc/19/80/76/531198076.db2.gz	VYRAHVVISGJOOE-CQSZACIVSA-N	1	1	382.283	1.956	20	30		GDEDMO
CS(=O)(=O)NCC[N@@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)C1CC1	ZINC000411668133	531333183	/nfs/dbraw/zinc/33/31/83/531333183.db2.gz	CMTQBHRNFMCMTK-UHFFFAOYSA-N	1	1	384.889	1.554	20	30		GDEDMO
CN1CC[NH+](CCCNC(=O)COc2cccc(Br)c2C#N)CC1	ZINC000449163860	531467647	/nfs/dbraw/zinc/46/76/47/531467647.db2.gz	NQSBSHWAOZXEHU-UHFFFAOYSA-N	1	1	395.301	1.453	20	30		GDEDMO
COCC[N@H+]1CCCN(C(=O)COc2cccc(Br)c2C#N)CC1	ZINC000449808094	531477695	/nfs/dbraw/zinc/47/76/95/531477695.db2.gz	YOUSWLCBWRAESS-UHFFFAOYSA-N	1	1	396.285	1.880	20	30		GDEDMO
C[C@@](O)(CNC(=O)Nc1ccc(C#N)c(Br)c1)C[NH+]1CCOCC1	ZINC000487987243	531480696	/nfs/dbraw/zinc/48/06/96/531480696.db2.gz	WILAMXICIDDVJP-MRXNPFEDSA-N	1	1	397.273	1.525	20	30		GDEDMO
C[C@H]1CN(C(=O)COc2cccc(Br)c2C#N)CC[N@@H+]1CCO	ZINC000450817241	531512696	/nfs/dbraw/zinc/51/26/96/531512696.db2.gz	XLDGIYDABSLSAY-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@H]1CN(C(=O)COc2cccc(Br)c2C#N)CC[N@H+]1CCO	ZINC000450817241	531512705	/nfs/dbraw/zinc/51/27/05/531512705.db2.gz	XLDGIYDABSLSAY-LBPRGKRZSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000294741211	531494014	/nfs/dbraw/zinc/49/40/14/531494014.db2.gz	LIVRQUXDSJUFHF-RISCZKNCSA-N	1	1	391.269	1.954	20	30		GDEDMO
CN1CCO[C@H](C[N-]S(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000295381151	531569544	/nfs/dbraw/zinc/56/95/44/531569544.db2.gz	AOMJYJLJGWSLPQ-SNVBAGLBSA-N	1	1	392.250	1.069	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1C[N@H+](C)CCO1	ZINC000588620875	531653020	/nfs/dbraw/zinc/65/30/20/531653020.db2.gz	OFJAURCJGUAZPC-YGRLFVJLSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1C[N@@H+](C)CCO1	ZINC000588620875	531653025	/nfs/dbraw/zinc/65/30/25/531653025.db2.gz	OFJAURCJGUAZPC-YGRLFVJLSA-N	1	1	395.257	1.095	20	30		GDEDMO
CC[NH+](CC)[C@@H](CNS(=O)(=O)N(CCC#N)CCOC)c1ccsc1	ZINC000282969741	531816215	/nfs/dbraw/zinc/81/62/15/531816215.db2.gz	WPTUKBQQTKKTII-INIZCTEOSA-N	1	1	388.559	1.827	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NC[C@]1(O)CC[N@@H+](Cc2ccccc2)C1	ZINC000593551035	531842672	/nfs/dbraw/zinc/84/26/72/531842672.db2.gz	QVSXRIVRMYZQRA-QGZVFWFLSA-N	1	1	377.491	1.535	20	30		GDEDMO
CC(C)[NH+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC1	ZINC000419664572	531949439	/nfs/dbraw/zinc/94/94/39/531949439.db2.gz	RTZSHECTMNFDHH-UHFFFAOYSA-N	1	1	379.258	1.812	20	30		GDEDMO
O=C(CN1CCS(=O)(=O)CC1)NCC1([NH+]2CCSCC2)CCCCC1	ZINC000329227350	532098905	/nfs/dbraw/zinc/09/89/05/532098905.db2.gz	BCKSXUDNIJVPJS-UHFFFAOYSA-N	1	1	389.587	1.425	20	30		GDEDMO
N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](CCn2cncn2)CC1	ZINC000272697469	532110885	/nfs/dbraw/zinc/11/08/85/532110885.db2.gz	VLKHDLZGNKICEH-MRXNPFEDSA-N	1	1	375.274	1.923	20	30		GDEDMO
N#CCCN(CCC#N)C(=O)C[NH+]1CCC(n2cc(Br)cn2)CC1	ZINC000377594449	532265174	/nfs/dbraw/zinc/26/51/74/532265174.db2.gz	WYTBEAQZACYTGE-UHFFFAOYSA-N	1	1	393.289	1.938	20	30		GDEDMO
C=CCNC(=O)C[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1	ZINC000289572382	532328307	/nfs/dbraw/zinc/32/83/07/532328307.db2.gz	RXCUCNMEAWMYLA-UHFFFAOYSA-N	1	1	375.166	1.591	20	30		GDEDMO
N#Cc1c(N2CC[NH+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)nc2ccccn12	ZINC000737706182	598566654	/nfs/dbraw/zinc/56/66/54/598566654.db2.gz	WMLZLAKEGPQGHM-UHFFFAOYSA-N	1	1	385.435	1.708	20	30		GDEDMO
C#Cc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)cn1	ZINC000735390237	598749514	/nfs/dbraw/zinc/74/95/14/598749514.db2.gz	URSBEKPRBBGYKK-UHFFFAOYSA-N	1	1	387.447	1.591	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N[C@@H]2CC[N@H+](C3CC3)C2)ccc1Br	ZINC000550838092	650597362	/nfs/dbraw/zinc/59/73/62/650597362.db2.gz	YGIVXAHMEUFNGU-GFCCVEGCSA-N	1	1	377.242	1.612	20	30		GDEDMO
C[C@@H]1CN(C(=[NH2+])NCc2nc(-c3ccc(Br)cc3)n[nH]2)CCO1	ZINC000262433859	645131018	/nfs/dbraw/zinc/13/10/18/645131018.db2.gz	FSEAILKVXRTJCT-SNVBAGLBSA-N	1	1	379.262	1.770	20	30		GDEDMO
C[C@@H]1CN(C(=[NH2+])NCc2n[nH]c(-c3ccc(Br)cc3)n2)CCO1	ZINC000262433859	645131023	/nfs/dbraw/zinc/13/10/23/645131023.db2.gz	FSEAILKVXRTJCT-SNVBAGLBSA-N	1	1	379.262	1.770	20	30		GDEDMO
C[N@H+]1CCC[C@@H]1CNC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1	ZINC000330132606	645343197	/nfs/dbraw/zinc/34/31/97/645343197.db2.gz	LMBNDYCAJIAMAK-SNVBAGLBSA-N	1	1	378.424	1.687	20	30		GDEDMO
C[N@@H+](CCO)C1CCN(C(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)CC1	ZINC000330967948	645445306	/nfs/dbraw/zinc/44/53/06/645445306.db2.gz	ILZIIYBIMXFASD-UHFFFAOYSA-N	1	1	389.905	1.678	20	30		GDEDMO
COCC[N@@H+](C)C[C@H](O)COc1cc(C#N)ccc1I	ZINC000571777012	651082140	/nfs/dbraw/zinc/08/21/40/651082140.db2.gz	PRQAKXDGEAELAD-LBPRGKRZSA-N	1	1	390.221	1.481	20	30		GDEDMO
C[N@H+]1CCC[C@H](CNC(=O)C(=O)Nc2cccc(C#N)c2Br)C1	ZINC000580823721	651941921	/nfs/dbraw/zinc/94/19/21/651941921.db2.gz	JPARZDAAYFPYFR-LLVKDONJSA-N	1	1	379.258	1.717	20	30		GDEDMO
C[N@H+]1CCC[C@@H]1CNC(=O)C1CN(c2ccc(Br)cc2C#N)C1	ZINC000592763502	652203031	/nfs/dbraw/zinc/20/30/31/652203031.db2.gz	KCVITZSUBCXGCX-OAHLLOKOSA-N	1	1	377.286	1.967	20	30		GDEDMO
C[C@@H]1CN(C(=O)Cc2ccc(Br)cc2C#N)C[C@H](C)[N@@H+]1CCO	ZINC000593734674	652246401	/nfs/dbraw/zinc/24/64/01/652246401.db2.gz	CYILBWUOXBMOJY-BETUJISGSA-N	1	1	380.286	1.777	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCc2ccc(C[N@@H+]3CC[C@@H](O)C3)cc2)s1	ZINC000594818302	652372663	/nfs/dbraw/zinc/37/26/63/652372663.db2.gz	XDWLXZHDGVGOJQ-OAHLLOKOSA-N	1	1	377.491	1.665	20	30		GDEDMO
N#Cc1ccc(C[NH+]2CCC(n3cc(C(N)=O)nn3)CC2)c(Br)c1	ZINC000599575111	652509018	/nfs/dbraw/zinc/50/90/18/652509018.db2.gz	LOTUKVJETRTEPH-UHFFFAOYSA-N	1	1	389.257	1.848	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CC[C@H]([N@H+]2CC[C@@H](O)C2)C1	ZINC000599939035	652519056	/nfs/dbraw/zinc/51/90/56/652519056.db2.gz	FVAAJYIAQOHPBB-JKSUJKDBSA-N	1	1	378.270	1.531	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)N1CC[C@@H]([N@H+]2CC[C@@H](O)C2)C1	ZINC000599941693	652519562	/nfs/dbraw/zinc/51/95/62/652519562.db2.gz	XHTYFRYTWWKZIN-CHWSQXEVSA-N	1	1	394.269	1.367	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1ncc(Br)s1	ZINC000814727851	655273755	/nfs/dbraw/zinc/27/37/55/655273755.db2.gz	BMTXKSAIUBFFLS-UHFFFAOYSA-N	1	1	392.348	1.426	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc(OC)cc1Br	ZINC000815083412	655286164	/nfs/dbraw/zinc/28/61/64/655286164.db2.gz	XATIGQCOMPFXTC-UHFFFAOYSA-N	1	1	375.288	1.691	20	30		GDEDMO
C[C@H]1CCC[N@H+]1CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000815530846	655299129	/nfs/dbraw/zinc/29/91/29/655299129.db2.gz	ZVAUZHDSQPKWRX-NSHDSACASA-N	1	1	379.258	1.860	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@@H](C)[N@@H+](CC)C[C@H]2C)s1	ZINC000821441406	655430082	/nfs/dbraw/zinc/43/00/82/655430082.db2.gz	CFIQCWDFVSBYNQ-ZIAGYGMSSA-N	1	1	385.555	1.696	20	30		GDEDMO
CC(C)NS(=O)(=O)c1ccc(N=NC2CCC[N@@H+]3CCSC[C@H]23)nc1	ZINC000872342007	656323338	/nfs/dbraw/zinc/32/33/38/656323338.db2.gz	FQOAZDYGDNZWNW-OAHLLOKOSA-N	1	1	383.543	1.747	20	30		GDEDMO
CC(C)NS(=O)(=O)c1ccc(N=NC2CCC[N@H+]3CCSC[C@H]23)nc1	ZINC000872342007	656323342	/nfs/dbraw/zinc/32/33/42/656323342.db2.gz	FQOAZDYGDNZWNW-OAHLLOKOSA-N	1	1	383.543	1.747	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)C1	ZINC000923582565	656571827	/nfs/dbraw/zinc/57/18/27/656571827.db2.gz	IMMGSOGDHCEIQA-HUUCEWRRSA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)C1	ZINC000923582565	656571830	/nfs/dbraw/zinc/57/18/30/656571830.db2.gz	IMMGSOGDHCEIQA-HUUCEWRRSA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@@H+](CCc1nnnn1C)[C@H]1CCOc2ccc(Br)cc21	ZINC000878102161	656707168	/nfs/dbraw/zinc/70/71/68/656707168.db2.gz	CCWLXPWHWLRMIL-AWEZNQCLSA-N	1	1	376.258	1.974	20	30		GDEDMO
C#CC[N@H+](CCc1nnnn1C)[C@H]1CCOc2ccc(Br)cc21	ZINC000878102161	656707171	/nfs/dbraw/zinc/70/71/71/656707171.db2.gz	CCWLXPWHWLRMIL-AWEZNQCLSA-N	1	1	376.258	1.974	20	30		GDEDMO
N#Cc1ccc(NC(=O)CC[N@H+]2CC[C@H]3CS(=O)(=O)C[C@@H]3C2)cc1Cl	ZINC000879934846	656843478	/nfs/dbraw/zinc/84/34/78/656843478.db2.gz	YHUWSDTXTKYLSU-KBPBESRZSA-N	1	1	381.885	1.907	20	30		GDEDMO
N#Cc1nc(NC(=O)NC[C@@H]2C[N@H+]3CCC[C@@H]3CO2)ccc1Br	ZINC000883084310	657267844	/nfs/dbraw/zinc/26/78/44/657267844.db2.gz	NXCZPKSSSXCHLW-GHMZBOCLSA-N	1	1	380.246	1.700	20	30		GDEDMO
CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3nc(Cl)c(C#N)s3)C[C@H]2O)CC[N@H+]1C	ZINC001041387699	657756523	/nfs/dbraw/zinc/75/65/23/657756523.db2.gz	LMEMJICSHLPVHI-IRCOFANPSA-N	1	1	383.905	1.064	20	30		GDEDMO
C[C@@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@@H]1C[N@@H+](C)CCN1C	ZINC000896532666	658785119	/nfs/dbraw/zinc/78/51/19/658785119.db2.gz	CQBFNPXXMYZXFL-WBMJQRKESA-N	1	1	395.301	1.450	20	30		GDEDMO
CC[C@@H]1[C@@H](C(=O)Nn2c(C)c(Br)c(C)c(C#N)c2=O)CC[N@H+]1C	ZINC000897597842	658870263	/nfs/dbraw/zinc/87/02/63/658870263.db2.gz	BTYJQYSZVHXCCD-WCQYABFASA-N	1	1	381.274	1.900	20	30		GDEDMO
COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncnc2ccc(C#N)cc21	ZINC001164700409	719844951	/nfs/dbraw/zinc/84/49/51/719844951.db2.gz	KHRVDHLJDSCKKC-KKSFZXQISA-N	1	1	395.463	1.734	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ncc(CC#N)cc3Cl)C2)C1	ZINC001164721297	720301915	/nfs/dbraw/zinc/30/19/15/720301915.db2.gz	JGPABCXQRHOINT-LJQANCHMSA-N	1	1	391.903	1.466	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ncc(CC#N)cc3Cl)C2)C1	ZINC001164721297	720301923	/nfs/dbraw/zinc/30/19/23/720301923.db2.gz	JGPABCXQRHOINT-LJQANCHMSA-N	1	1	391.903	1.466	20	30		GDEDMO
N#Cc1c(Cl)ncnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164740808	720817985	/nfs/dbraw/zinc/81/79/85/720817985.db2.gz	LIXMMGATXPPZIJ-BFYDXBDKSA-N	1	1	398.902	1.973	20	30		GDEDMO
Cc1cc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc(C#N)n1	ZINC001164748356	720833375	/nfs/dbraw/zinc/83/33/75/720833375.db2.gz	UIYSPYBLAXWCNW-OKZBNKHCSA-N	1	1	378.484	1.628	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4ncnc(Cl)c4C#N)C3)O2)CC1	ZINC001164891829	721393823	/nfs/dbraw/zinc/39/38/23/721393823.db2.gz	QKSFETULBDIWMT-DNVCBOLYSA-N	1	1	390.919	1.767	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4ncc5c(C#N)c[nH]c5n4)C3)O2)CC1	ZINC001164896127	721426788	/nfs/dbraw/zinc/42/67/88/721426788.db2.gz	QPCSAWLTKQTTFQ-DYESRHJHSA-N	1	1	395.511	1.595	20	30		GDEDMO
C[N@H+](Cc1cccnc1)[C@@H]1CN(c2cnc(C#N)c(C#N)n2)[C@@H]2CCCO[C@@H]12	ZINC001164805037	721582498	/nfs/dbraw/zinc/58/24/98/721582498.db2.gz	KDLOPOAHGYBSMA-QWFCFKBJSA-N	1	1	375.436	1.483	20	30		GDEDMO
C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2cnc(C#N)c(C#N)n2)[C@@H]2CCCO[C@@H]12	ZINC001164805037	721582500	/nfs/dbraw/zinc/58/25/00/721582500.db2.gz	KDLOPOAHGYBSMA-QWFCFKBJSA-N	1	1	375.436	1.483	20	30		GDEDMO
N#Cc1cccc(C[N@@H+]2CCCC[C@@H]2CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)c1	ZINC001571299430	946251380	/nfs/dbraw/zinc/25/13/80/946251380.db2.gz	QZCFNWUAFPZGJR-QGZVFWFLSA-N	1	1	390.451	1.851	20	30		GDEDMO
N#Cc1cccc(C[N@@H+]2CCCC[C@H]2CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)c1	ZINC001571299429	946252078	/nfs/dbraw/zinc/25/20/78/946252078.db2.gz	QZCFNWUAFPZGJR-KRWDZBQOSA-N	1	1	390.451	1.851	20	30		GDEDMO
C#CCCCCC(=O)N[C@@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@H]1O	ZINC001573283206	946710681	/nfs/dbraw/zinc/71/06/81/946710681.db2.gz	GFIOGZISQDIDST-QZTJIDSGSA-N	1	1	382.468	1.112	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)nc1	ZINC001573286917	946823072	/nfs/dbraw/zinc/82/30/72/946823072.db2.gz	CNFWNZWKSVJUTJ-MRXNPFEDSA-N	1	1	391.410	1.386	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)nc1	ZINC001573286917	946823076	/nfs/dbraw/zinc/82/30/76/946823076.db2.gz	CNFWNZWKSVJUTJ-MRXNPFEDSA-N	1	1	391.410	1.386	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC(C[N@@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)CC1	ZINC001573564443	946992570	/nfs/dbraw/zinc/99/25/70/946992570.db2.gz	ITCLQERYUNGDGN-CYBMUJFWSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C2)CC1	ZINC001573567446	947044678	/nfs/dbraw/zinc/04/46/78/947044678.db2.gz	NEWCWMMVKCDHOQ-HNNXBMFYSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@H]2C[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573570487	947088834	/nfs/dbraw/zinc/08/88/34/947088834.db2.gz	QCBSIBKFNXAHOK-RVSPLBMKSA-N	1	1	383.431	1.588	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@@H]2C[N@H+](Cc3cc(-c4nn[nH]n4)ccc3F)CC[C@@H]2C1	ZINC001573570899	947095902	/nfs/dbraw/zinc/09/59/02/947095902.db2.gz	WHUJYSUKADOCNS-XPKDYRNWSA-N	1	1	383.431	1.446	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1(C)C	ZINC001573309297	947196799	/nfs/dbraw/zinc/19/67/99/947196799.db2.gz	GNIJFOJFJRALHE-KSSFIOAISA-N	1	1	390.513	1.582	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CCC[C@@H]([N@@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573309997	947213558	/nfs/dbraw/zinc/21/35/58/947213558.db2.gz	QUSPIRXGOPGPIG-UZLBHIALSA-N	1	1	384.484	1.617	20	30		GDEDMO
C=CCCOCC(=O)N1C[C@@H]2C[N@H+](Cc3ccccc3-c3nn[nH]n3)CC[C@@H]2C1	ZINC001573335554	947482997	/nfs/dbraw/zinc/48/29/97/947482997.db2.gz	AHEAIELWGHQJRA-AEFFLSMTSA-N	1	1	396.495	1.740	20	30		GDEDMO
C=CCCOCC(=O)N1C[C@@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@@H]2C1	ZINC001573335966	947496271	/nfs/dbraw/zinc/49/62/71/947496271.db2.gz	GLRMWTODDXSIIR-OKILXGFUSA-N	1	1	388.497	1.411	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@H+](C)[C@H](C(N)=O)c1cccc(Br)c1	ZINC000181071873	530777863	/nfs/dbraw/zinc/77/78/63/530777863.db2.gz	GRELHTQQKUTARS-HNNXBMFYSA-N	1	1	381.274	1.669	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@@H+](C)[C@H](C(N)=O)c1cccc(Br)c1	ZINC000181071873	530777865	/nfs/dbraw/zinc/77/78/65/530777865.db2.gz	GRELHTQQKUTARS-HNNXBMFYSA-N	1	1	381.274	1.669	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C#N)c(Br)c2)C1	ZINC000278790039	531389851	/nfs/dbraw/zinc/38/98/51/531389851.db2.gz	MEXJBBOLGGXENW-GFCCVEGCSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C#N)c(Br)c2)C1	ZINC000278790039	531389853	/nfs/dbraw/zinc/38/98/53/531389853.db2.gz	MEXJBBOLGGXENW-GFCCVEGCSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+](C)CCNS(=O)(=O)c1ccc(C#N)c(Br)c1	ZINC000278817633	531392132	/nfs/dbraw/zinc/39/21/32/531392132.db2.gz	NYMMDCKOJDHUSH-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
COCC[N@@H+](C)CCNS(=O)(=O)c1ccc(C#N)c(Br)c1	ZINC000278817633	531392136	/nfs/dbraw/zinc/39/21/36/531392136.db2.gz	NYMMDCKOJDHUSH-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
COCCC[N@@H+](C)CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000292970184	531392934	/nfs/dbraw/zinc/39/29/34/531392934.db2.gz	BFWSLBUKLGIXTB-UHFFFAOYSA-N	1	1	397.273	1.344	20	30		GDEDMO
C#CCNC(=O)CC[N@@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000292817623	531380999	/nfs/dbraw/zinc/38/09/99/531380999.db2.gz	NSJQKHQBWKOQGH-ZDUSSCGKSA-N	1	1	393.285	1.634	20	30		GDEDMO
CC(=O)[C@@](C)(O)C[NH+]1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	ZINC000450664326	531506345	/nfs/dbraw/zinc/50/63/45/531506345.db2.gz	ZJNIWMBNBVQXCK-IRXDYDNUSA-N	1	1	380.286	1.971	20	30		GDEDMO
C[N@H+]1CC[C@H](CNS(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000416492687	531645336	/nfs/dbraw/zinc/64/53/36/531645336.db2.gz	AZNRGOYROFGZKJ-SECBINFHSA-N	1	1	376.251	1.690	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)[C@H]2C1	ZINC000590279370	531685981	/nfs/dbraw/zinc/68/59/81/531685981.db2.gz	BONYLQKGJCHZBV-YGRLFVJLSA-N	1	1	377.242	1.422	20	30		GDEDMO
C[N@@H+]1C[C@H]2[C@@H](CCN2C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000590279359	531686623	/nfs/dbraw/zinc/68/66/23/531686623.db2.gz	BONYLQKGJCHZBV-HZMBPMFUSA-N	1	1	377.242	1.422	20	30		GDEDMO
C[N@@H+]1C[C@H]2[C@@H](CCN2C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000590282692	531687225	/nfs/dbraw/zinc/68/72/25/531687225.db2.gz	WNVWDXISQXUKOQ-FZMZJTMJSA-N	1	1	377.242	1.422	20	30		GDEDMO
N#Cc1cc(Br)cnc1N1CCC[N@H+](CC(=O)N2CCCC2)CC1	ZINC000296540060	531702738	/nfs/dbraw/zinc/70/27/38/531702738.db2.gz	NSIYYKQAUVCQEK-UHFFFAOYSA-N	1	1	392.301	1.850	20	30		GDEDMO
N#Cc1cc(Br)cnc1N1CCC[N@@H+](CC(=O)N2CCCC2)CC1	ZINC000296540060	531702746	/nfs/dbraw/zinc/70/27/46/531702746.db2.gz	NSIYYKQAUVCQEK-UHFFFAOYSA-N	1	1	392.301	1.850	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1cccc(C#N)c1Br)[C@@H]1C[N@H+](C)CCO1	ZINC000591412728	531721414	/nfs/dbraw/zinc/72/14/14/531721414.db2.gz	KBLSBHBFJOQQJA-GWCFXTLKSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1cccc(C#N)c1Br)[C@@H]1C[N@@H+](C)CCO1	ZINC000591412728	531721422	/nfs/dbraw/zinc/72/14/22/531721422.db2.gz	KBLSBHBFJOQQJA-GWCFXTLKSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[N@H+]1C[C@H]2CCN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)[C@H]2C1	ZINC000592802353	531802021	/nfs/dbraw/zinc/80/20/21/531802021.db2.gz	XNKWTIFKNROWIS-PXAZEXFGSA-N	1	1	389.297	1.919	20	30		GDEDMO
C[N@@H+]1C[C@H]2[C@@H](CCN2C(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1	ZINC000592802354	531802498	/nfs/dbraw/zinc/80/24/98/531802498.db2.gz	XNKWTIFKNROWIS-SJCJKPOMSA-N	1	1	389.297	1.919	20	30		GDEDMO
N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](C[C@@H]2CCC(=O)N2)CC1	ZINC000593021218	531813855	/nfs/dbraw/zinc/81/38/55/531813855.db2.gz	VMYNDKOKROQJHM-JKSUJKDBSA-N	1	1	377.286	1.910	20	30		GDEDMO
CC[C@H]1C[N@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000563633173	531858780	/nfs/dbraw/zinc/85/87/80/531858780.db2.gz	FVXAQZYZQRRJJJ-LBPRGKRZSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[C@H]1C[N@@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000563633173	531858787	/nfs/dbraw/zinc/85/87/87/531858787.db2.gz	FVXAQZYZQRRJJJ-LBPRGKRZSA-N	1	1	379.258	1.812	20	30		GDEDMO
C=C(C)[C@H](CO)[NH+]1CCN(CC(=O)Nc2ccc(Br)cc2)CC1	ZINC000678050111	531917811	/nfs/dbraw/zinc/91/78/11/531917811.db2.gz	VIXOTRAEEQIUNZ-INIZCTEOSA-N	1	1	382.302	1.942	20	30		GDEDMO
C=C(C)[C@@H](CO)[NH+]1CCN(CC(=O)Nc2ccc(Br)cc2)CC1	ZINC000678050113	531917859	/nfs/dbraw/zinc/91/78/59/531917859.db2.gz	VIXOTRAEEQIUNZ-MRXNPFEDSA-N	1	1	382.302	1.942	20	30		GDEDMO
C[C@H]1C[C@H](NC(=O)NC[C@@H]2C[N@@H+](C)CCN2C)c2ccsc2S1(=O)=O	ZINC000329634109	532107815	/nfs/dbraw/zinc/10/78/15/532107815.db2.gz	XAAPULSKAAVLEO-SCRDCRAPSA-N	1	1	386.543	1.105	20	30		GDEDMO
N#Cc1cnc2c(Br)cccc2c1N1CCC[N@@H+](CC(N)=O)CC1	ZINC000374117415	532112219	/nfs/dbraw/zinc/11/22/19/532112219.db2.gz	BOXCMUQBOQMVIJ-UHFFFAOYSA-N	1	1	388.269	1.866	20	30		GDEDMO
N#Cc1cnc2c(Br)cccc2c1N1CCC[N@H+](CC(N)=O)CC1	ZINC000374117415	532112220	/nfs/dbraw/zinc/11/22/20/532112220.db2.gz	BOXCMUQBOQMVIJ-UHFFFAOYSA-N	1	1	388.269	1.866	20	30		GDEDMO
COC(=O)[C@@H]1C[N@H+](CC(=O)NCC#N)C[C@H]1c1ccc(Br)cc1	ZINC000425521920	532141877	/nfs/dbraw/zinc/14/18/77/532141877.db2.gz	UTUMILNUNHKADR-UONOGXRCSA-N	1	1	380.242	1.277	20	30		GDEDMO
COC(=O)[C@@H]1C[N@@H+](CC(=O)NCC#N)C[C@H]1c1ccc(Br)cc1	ZINC000425521920	532141883	/nfs/dbraw/zinc/14/18/83/532141883.db2.gz	UTUMILNUNHKADR-UONOGXRCSA-N	1	1	380.242	1.277	20	30		GDEDMO
CN(C)c1[nH+]cc(CNS(=O)(=O)c2cccc(Br)c2C#N)n1C	ZINC000286874984	532182615	/nfs/dbraw/zinc/18/26/15/532182615.db2.gz	MORDDJKIYPDADT-UHFFFAOYSA-N	1	1	398.286	1.599	20	30		GDEDMO
COCC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000287454890	532216186	/nfs/dbraw/zinc/21/61/86/532216186.db2.gz	NNBQTXCYNXVZNN-UHFFFAOYSA-N	1	1	397.273	1.344	20	30		GDEDMO
CCN(CCC#N)C(=O)C[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000736533651	598250395	/nfs/dbraw/zinc/25/03/95/598250395.db2.gz	BZWWRFSUSWZSKH-UHFFFAOYSA-N	1	1	383.456	1.472	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735375372	598596086	/nfs/dbraw/zinc/59/60/86/598596086.db2.gz	KFNAMQLQXHYJBJ-SFHVURJKSA-N	1	1	379.468	1.003	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(Cl)cc2-c2nn[nH]n2)CC1	ZINC000823919435	607609154	/nfs/dbraw/zinc/60/91/54/607609154.db2.gz	FPZFDOQOJQWLCO-UHFFFAOYSA-N	1	1	382.877	1.449	20	30		GDEDMO
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)C[NH+]1CCC(NC(=O)[O-])CC1	ZINC000828032095	605645038	/nfs/dbraw/zinc/64/50/38/605645038.db2.gz	WMTORUNNDCKQPS-UHFFFAOYSA-N	1	1	387.484	1.180	20	30		GDEDMO
C[N@@H+](CCCOc1cccc(-c2nn[nH]n2)c1)CCCc1[nH]nc(N)c1C#N	ZINC000825923292	608036899	/nfs/dbraw/zinc/03/68/99/608036899.db2.gz	FTNNSFAMNVRKLF-UHFFFAOYSA-N	1	1	381.444	1.377	20	30		GDEDMO
CSC1(CNS(=O)(=O)c2c(F)cc(C#N)cc2F)CC[NH+](C)CC1	ZINC000564410428	650757388	/nfs/dbraw/zinc/75/73/88/650757388.db2.gz	XDNUOWUFDDMXGJ-UHFFFAOYSA-N	1	1	375.466	1.942	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)N1CCN(c2[nH]cc[nH+]2)CC1	ZINC000566449951	650846527	/nfs/dbraw/zinc/84/65/27/650846527.db2.gz	XFFKXHBCEWMCSY-UHFFFAOYSA-N	1	1	390.241	1.771	20	30		GDEDMO
CC(C)C[N@H+]1CCO[C@H](CNC(=O)c2sccc2S(=O)(=O)N(C)C)C1	ZINC000330710332	645400486	/nfs/dbraw/zinc/40/04/86/645400486.db2.gz	OZCSMRZYMJYDFD-CYBMUJFWSA-N	1	1	389.543	1.660	20	30		GDEDMO
C=CCS(=O)(=O)CCNC(=O)NCC1([NH+]2CCSCC2)CCCC1	ZINC000371729055	645756287	/nfs/dbraw/zinc/75/62/87/645756287.db2.gz	XOZYHVRHLJNGBP-UHFFFAOYSA-N	1	1	375.560	1.248	20	30		GDEDMO
C[N@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3cc(C#N)ccc3Cl)CC2)C1	ZINC000372329201	645804499	/nfs/dbraw/zinc/80/44/99/645804499.db2.gz	FWJZMQBTXWWPTH-HNNXBMFYSA-N	1	1	382.917	1.612	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NC[C@H]1CCCC[N@@H+]1CCO	ZINC000452382846	647321700	/nfs/dbraw/zinc/32/17/00/647321700.db2.gz	YWRNDVOCKLOOCH-CYBMUJFWSA-N	1	1	396.285	1.663	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cc3c(cc2Cl)CCC(=O)N3)CC1	ZINC000921439584	660300337	/nfs/dbraw/zinc/30/03/37/660300337.db2.gz	DZARYKWDMOKQCH-UHFFFAOYSA-N	1	1	381.885	1.601	20	30		GDEDMO
C=CC[C@@H](CO)CNC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000467225998	647637140	/nfs/dbraw/zinc/63/71/40/647637140.db2.gz	SROONTMVSVUQIT-GFCCVEGCSA-N	1	1	398.301	1.750	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)N[C@H]2CC[N@H+](C3CC3)C2)cc1Br	ZINC000498753504	648065924	/nfs/dbraw/zinc/06/59/24/648065924.db2.gz	FNCKVWDWQJPFMX-LBPRGKRZSA-N	1	1	377.242	1.612	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)[C@@H](C)C1	ZINC000507352413	648241927	/nfs/dbraw/zinc/24/19/27/648241927.db2.gz	AXUAEOWTEGHXFM-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)[C@@H](C)C1	ZINC000507352413	648241929	/nfs/dbraw/zinc/24/19/29/648241929.db2.gz	AXUAEOWTEGHXFM-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
C[C@H]1C[C@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@H+]1C	ZINC000580103346	651897195	/nfs/dbraw/zinc/89/71/95/651897195.db2.gz	DTUCXGZTTHPLNE-GXFFZTMASA-N	1	1	379.258	1.858	20	30		GDEDMO
C[C@@H]1C[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)CCN1S(C)(=O)=O	ZINC000595763065	652424598	/nfs/dbraw/zinc/42/45/98/652424598.db2.gz	MWQMUMJZKDHRIU-GFCCVEGCSA-N	1	1	384.889	1.506	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)CCN1S(C)(=O)=O	ZINC000595763065	652424603	/nfs/dbraw/zinc/42/46/03/652424603.db2.gz	MWQMUMJZKDHRIU-GFCCVEGCSA-N	1	1	384.889	1.506	20	30		GDEDMO
N#C[C@H]1CC[C@@H]([NH+]2CCN(c3ncc(I)cn3)CC2)C1	ZINC000602957950	652662292	/nfs/dbraw/zinc/66/22/92/652662292.db2.gz	WENLJPJEDGCPJP-WCQYABFASA-N	1	1	383.237	1.895	20	30		GDEDMO
N#Cc1ccc(Cn2cc(C[N@H+]3CCC[C@@H]3CO)nn2)c(Br)c1	ZINC000603243125	652688236	/nfs/dbraw/zinc/68/82/36/652688236.db2.gz	IUSLTZZXWRVOKO-OAHLLOKOSA-N	1	1	376.258	1.917	20	30		GDEDMO
N#Cc1ccc(Cn2cc(C[N@@H+]3CCC[C@@H]3CO)nn2)c(Br)c1	ZINC000603243125	652688238	/nfs/dbraw/zinc/68/82/38/652688238.db2.gz	IUSLTZZXWRVOKO-OAHLLOKOSA-N	1	1	376.258	1.917	20	30		GDEDMO
C[N@H+]1CC[C@H](Cn2nnnc2Sc2cc(C#N)c(Br)cn2)C1	ZINC000603314480	652697619	/nfs/dbraw/zinc/69/76/19/652697619.db2.gz	SMQJEGOGBHQIPJ-VIFPVBQESA-N	1	1	380.275	1.805	20	30		GDEDMO
CC(=NNC(=S)NCCC[NH+]1CCOCC1)c1ccc([S@](C)=O)cc1	ZINC000746370347	654758336	/nfs/dbraw/zinc/75/83/36/654758336.db2.gz	JCCXOPPUJAXPFJ-VWLOTQADSA-N	1	1	382.555	1.334	20	30		GDEDMO
CS(=O)(=O)CCN[NH+]=Cc1ccc(Br)cc1N1CCOCC1	ZINC000788715527	655004983	/nfs/dbraw/zinc/00/49/83/655004983.db2.gz	JMFGLXMCXHAXOS-UHFFFAOYSA-N	1	1	390.303	1.254	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[N@H+](C)C[C@H]2CC)s1	ZINC000822617761	655448251	/nfs/dbraw/zinc/44/82/51/655448251.db2.gz	ZCOPZTMQCKBHEO-CQSZACIVSA-N	1	1	385.555	1.698	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)CC[C@@H]21	ZINC000874172680	656447897	/nfs/dbraw/zinc/44/78/97/656447897.db2.gz	DCVUWWAYMUXAGU-ABAIWWIYSA-N	1	1	391.269	1.812	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2ccc(Br)cc2-n2cnnn2)C1	ZINC000923550651	656569612	/nfs/dbraw/zinc/56/96/12/656569612.db2.gz	DTQYDAOGAPZIJZ-ZDUSSCGKSA-N	1	1	389.257	1.252	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(Br)cc2-n2cnnn2)C1	ZINC000923550651	656569615	/nfs/dbraw/zinc/56/96/15/656569615.db2.gz	DTQYDAOGAPZIJZ-ZDUSSCGKSA-N	1	1	389.257	1.252	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)NCc2ccc(S(C)(=O)=O)c(Cl)c2)C1	ZINC000884295815	657343660	/nfs/dbraw/zinc/34/36/60/657343660.db2.gz	HKWZTNKGMORMJG-CQSZACIVSA-N	1	1	383.901	1.640	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)NCc2ccc(S(C)(=O)=O)c(Cl)c2)C1	ZINC000884295815	657343667	/nfs/dbraw/zinc/34/36/67/657343667.db2.gz	HKWZTNKGMORMJG-CQSZACIVSA-N	1	1	383.901	1.640	20	30		GDEDMO
COCC[N@H+]1CCO[C@@H]2CN(c3nc(C#N)c(C#N)nc3Cl)CC[C@H]2C1	ZINC001164860796	720855142	/nfs/dbraw/zinc/85/51/42/720855142.db2.gz	WPNHEWPVFVPMAS-SWLSCSKDSA-N	1	1	376.848	1.047	20	30		GDEDMO
Cc1nc(C#N)cc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1	ZINC001164747130	720858885	/nfs/dbraw/zinc/85/88/85/720858885.db2.gz	HZKQQSKEADGYOD-YTQUADARSA-N	1	1	378.484	1.628	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164866995	721078068	/nfs/dbraw/zinc/07/80/68/721078068.db2.gz	WINZXWNPICKAML-QZTJIDSGSA-N	1	1	380.408	1.736	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4ncc(Cl)nc4C#N)C3)O2)CC1	ZINC001164892243	721392413	/nfs/dbraw/zinc/39/24/13/721392413.db2.gz	SJOGYKXRZLPLEK-BEFAXECRSA-N	1	1	390.919	1.767	20	30		GDEDMO
C[N@@H+](Cc1ccccc1)CC1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC1	ZINC001571295492	946163828	/nfs/dbraw/zinc/16/38/28/946163828.db2.gz	VEEVCMBGVPDNNO-UHFFFAOYSA-N	1	1	389.467	1.877	20	30		GDEDMO
C[N@H+](Cc1ccccc1)CC1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC1	ZINC001571295492	946163833	/nfs/dbraw/zinc/16/38/33/946163833.db2.gz	VEEVCMBGVPDNNO-UHFFFAOYSA-N	1	1	389.467	1.877	20	30		GDEDMO
N#Cc1cc(C(=O)NC[C@@H]2CCC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)c[nH]1	ZINC001571299967	946268070	/nfs/dbraw/zinc/26/80/70/946268070.db2.gz	WVYDUNYMCNOQDD-HNNXBMFYSA-N	1	1	390.451	1.708	20	30		GDEDMO
C#CCCCCC(=O)N[C@@H]1CC[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@@H]1O	ZINC001573283203	946710433	/nfs/dbraw/zinc/71/04/33/946710433.db2.gz	GFIOGZISQDIDST-MSOLQXFVSA-N	1	1	382.468	1.112	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N(CC)[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573285683	946785005	/nfs/dbraw/zinc/78/50/05/946785005.db2.gz	LEKHLWQATRYFCX-MAUKXSAKSA-N	1	1	382.468	1.328	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N1CCC[C@@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573285740	946787099	/nfs/dbraw/zinc/78/70/99/946787099.db2.gz	MPQDARQBCWAMOX-CRAIPNDOSA-N	1	1	382.468	1.328	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@]1(C)CC[N@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573286997	946824392	/nfs/dbraw/zinc/82/43/92/946824392.db2.gz	JZBXTPIUIAUEFT-ORAYPTAESA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@]1(C)CC[N@@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573286997	946824404	/nfs/dbraw/zinc/82/44/04/946824404.db2.gz	JZBXTPIUIAUEFT-ORAYPTAESA-N	1	1	386.431	1.125	20	30		GDEDMO
C#Cc1ccc(C(=O)NCC2C[NH+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)cc1	ZINC001573289503	946885155	/nfs/dbraw/zinc/88/51/55/946885155.db2.gz	ZRCHJRUFOXRMBH-UHFFFAOYSA-N	1	1	390.422	1.849	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@H]2CCCN(c3cc[nH+]cc3-c3nn[nH]n3)[C@@H]2C)c1	ZINC001573291509	946919543	/nfs/dbraw/zinc/91/95/43/946919543.db2.gz	DULUFZMFPOOHGV-DYVFJYSZSA-N	1	1	388.435	1.425	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@H]2CCCN(c3cc[nH+]cc3-c3nn[nH]n3)[C@H]2C)c1	ZINC001573291512	946920637	/nfs/dbraw/zinc/92/06/37/946920637.db2.gz	DULUFZMFPOOHGV-GUYCJALGSA-N	1	1	388.435	1.425	20	30		GDEDMO
C=C(C)[C@@H](CC(=O)N1C[C@@H]2C[C@H]1CN2c1cc[nH+]cc1-c1nn[nH]n1)OCC	ZINC001573293321	946953940	/nfs/dbraw/zinc/95/39/40/946953940.db2.gz	SKUMUHSDUNBFJH-GRDNDAEWSA-N	1	1	383.456	1.423	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573566589	947026243	/nfs/dbraw/zinc/02/62/43/947026243.db2.gz	DIIYUYXRWFPAPE-UKRRQHHQSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)C1	ZINC001573568207	947070681	/nfs/dbraw/zinc/07/06/81/947070681.db2.gz	ZFSKZPBCBVWAII-YJYMSZOUSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1(C)C	ZINC001573572759	947114235	/nfs/dbraw/zinc/11/42/35/947114235.db2.gz	KBGPKBDWGPHIFM-LRDDRELGSA-N	1	1	385.447	1.882	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1[N@@H+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2	ZINC001573572648	947114556	/nfs/dbraw/zinc/11/45/56/947114556.db2.gz	JEHYYIIEIDOPJW-FXHACXQTSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573574941	947135010	/nfs/dbraw/zinc/13/50/10/947135010.db2.gz	UYLGOAAIDQPLGO-GVZPALNKSA-N	1	1	383.431	1.777	20	30		GDEDMO
C[C@H](C#N)C(=O)NCCC1=CC[N@@H+](Cc2cc(-c3nn[nH]n3)ccc2F)CC1	ZINC001573581975	947187502	/nfs/dbraw/zinc/18/75/02/947187502.db2.gz	BDKABEVZYPEJKJ-CYBMUJFWSA-N	1	1	383.431	1.804	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)CC1(C)C	ZINC001573309298	947197047	/nfs/dbraw/zinc/19/70/47/947197047.db2.gz	GNIJFOJFJRALHE-RDTXWAMCSA-N	1	1	390.513	1.582	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@@H]1c2ccccc2CCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573583178	947201436	/nfs/dbraw/zinc/20/14/36/947201436.db2.gz	KPZKBAVRAOHXCO-FZKQIMNGSA-N	1	1	388.435	1.641	20	30		GDEDMO
C=CCC(CC=C)C(=O)NC[C@H]1COCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573326934	947383901	/nfs/dbraw/zinc/38/39/01/947383901.db2.gz	YUACKJCOAOBTJT-HNNXBMFYSA-N	1	1	383.456	1.352	20	30		GDEDMO
C=CCOCC(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573342898	947551041	/nfs/dbraw/zinc/55/10/41/947551041.db2.gz	GPIAKRFKUPGQEE-MSOLQXFVSA-N	1	1	382.468	1.635	20	30		GDEDMO
C=CCOCC(=O)N1CC[C@H](C[N@H+](C)Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573344174	947570009	/nfs/dbraw/zinc/57/00/09/947570009.db2.gz	XTFFDCWPJJIZPS-CQSZACIVSA-N	1	1	388.447	1.489	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001575889806	949937735	/nfs/dbraw/zinc/93/77/35/949937735.db2.gz	UCDOQSCBOKTANY-DYVFJYSZSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(C#N)c[nH]1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001574996403	950526639	/nfs/dbraw/zinc/52/66/39/950526639.db2.gz	MOCXICIYGVKNHI-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(C#N)c[nH]1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001574996403	950526659	/nfs/dbraw/zinc/52/66/59/950526659.db2.gz	MOCXICIYGVKNHI-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H]1CC[N@H+](Cc2ccccc2)C[C@H]1Nc1cnc(-c2nn[nH]n2)c(C#N)n1	ZINC001576213525	950633340	/nfs/dbraw/zinc/63/33/40/950633340.db2.gz	BQLHGXMLNDCXLX-XJKSGUPXSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1Nc1cnc(-c2nn[nH]n2)c(C#N)n1	ZINC001576213525	950633355	/nfs/dbraw/zinc/63/33/55/950633355.db2.gz	BQLHGXMLNDCXLX-XJKSGUPXSA-N	1	1	375.440	1.851	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+](C)[C@@H]1CCCN(C(=O)[C@H](C)C#N)C1	ZINC001571233630	953194813	/nfs/dbraw/zinc/19/48/13/953194813.db2.gz	YVNOYZLWLGWENY-CZUORRHYSA-N	1	1	383.456	1.458	20	30		GDEDMO
N#Cc1ccc(Cl)c(S(=O)(=O)N2CC[NH+](CC3CCOCC3)CC2)c1	ZINC000184775927	530831373	/nfs/dbraw/zinc/83/13/73/530831373.db2.gz	YYNSGNQJEZVJNB-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
N#Cc1cc(Cl)ccc1S(=O)(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1	ZINC000157084227	531206056	/nfs/dbraw/zinc/20/60/56/531206056.db2.gz	JCPGKBDKSBEXDA-GFCCVEGCSA-N	1	1	384.889	1.077	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)NCC[N@H+]2CC=CCC2)ccc1Br	ZINC000294309711	531473073	/nfs/dbraw/zinc/47/30/73/531473073.db2.gz	NUOYTYFITVLYAS-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)NCC[N@@H+]2CC=CCC2)ccc1Br	ZINC000294309711	531473080	/nfs/dbraw/zinc/47/30/80/531473080.db2.gz	NUOYTYFITVLYAS-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@H](S(N)(=O)=O)C1)CCC2	ZINC000610432337	531501913	/nfs/dbraw/zinc/50/19/13/531501913.db2.gz	NDVMWBVKYYOJMR-NSHDSACASA-N	1	1	382.511	1.190	20	30		GDEDMO
N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@H](S(N)(=O)=O)C1)CCC2	ZINC000610432337	531501918	/nfs/dbraw/zinc/50/19/18/531501918.db2.gz	NDVMWBVKYYOJMR-NSHDSACASA-N	1	1	382.511	1.190	20	30		GDEDMO
COCC[N@H+](C)CCNS(=O)(=O)c1cc(Br)ccc1C#N	ZINC000416476476	531636940	/nfs/dbraw/zinc/63/69/40/531636940.db2.gz	YDIFVEJCZYZRJS-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
COCC[N@@H+](C)CCNS(=O)(=O)c1cc(Br)ccc1C#N	ZINC000416476476	531636952	/nfs/dbraw/zinc/63/69/52/531636952.db2.gz	YDIFVEJCZYZRJS-UHFFFAOYSA-N	1	1	376.276	1.177	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@H]1C	ZINC000588621209	531653234	/nfs/dbraw/zinc/65/32/34/531653234.db2.gz	UNDPDYODAIFENE-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@H]1C	ZINC000588621209	531653243	/nfs/dbraw/zinc/65/32/43/531653243.db2.gz	UNDPDYODAIFENE-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@@H]1C	ZINC000588621210	531654002	/nfs/dbraw/zinc/65/40/02/531654002.db2.gz	UNDPDYODAIFENE-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C[C@@H]1C	ZINC000588621210	531654005	/nfs/dbraw/zinc/65/40/05/531654005.db2.gz	UNDPDYODAIFENE-NSHDSACASA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c(C(F)(F)F)c1	ZINC000589496324	531673948	/nfs/dbraw/zinc/67/39/48/531673948.db2.gz	NFKRTNOCHWUQKA-LBPRGKRZSA-N	1	1	376.404	1.582	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c(C(F)(F)F)c1	ZINC000589496324	531673957	/nfs/dbraw/zinc/67/39/57/531673957.db2.gz	NFKRTNOCHWUQKA-LBPRGKRZSA-N	1	1	376.404	1.582	20	30		GDEDMO
CN(C)CC[N@@H+](C)CCCNC(=O)COc1cccc(Br)c1C#N	ZINC000451797765	531687177	/nfs/dbraw/zinc/68/71/77/531687177.db2.gz	RBQXRMMQZFGOMN-UHFFFAOYSA-N	1	1	397.317	1.699	20	30		GDEDMO
CN(CCCNC(=O)COc1cccc(Br)c1C#N)CC[NH+](C)C	ZINC000451797765	531687187	/nfs/dbraw/zinc/68/71/87/531687187.db2.gz	RBQXRMMQZFGOMN-UHFFFAOYSA-N	1	1	397.317	1.699	20	30		GDEDMO
C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000282326848	531740047	/nfs/dbraw/zinc/74/00/47/531740047.db2.gz	PGDQUOCXZMHQCL-RDJZCZTQSA-N	1	1	382.555	1.672	20	30		GDEDMO
C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000282326848	531740056	/nfs/dbraw/zinc/74/00/56/531740056.db2.gz	PGDQUOCXZMHQCL-RDJZCZTQSA-N	1	1	382.555	1.672	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1Cl	ZINC000608867359	532105824	/nfs/dbraw/zinc/10/58/24/532105824.db2.gz	QEKGGHVEVAIJQN-CYBMUJFWSA-N	1	1	384.889	1.077	20	30		GDEDMO
O=C(N[C@@H]1CN(c2ccc(Br)cc2)C1=O)[C@H]1C[N@H+]2CCN1CCC2	ZINC000329273790	532100567	/nfs/dbraw/zinc/10/05/67/532100567.db2.gz	KDKODXYACRHLDE-HUUCEWRRSA-N	1	1	393.285	1.511	20	30		GDEDMO
COc1cc(NC(=O)N2CC[NH+](CCO)CC2)cc(OC)c1Br	ZINC000330700434	532130638	/nfs/dbraw/zinc/13/06/38/532130638.db2.gz	YIJZTMFXJSJRJL-UHFFFAOYSA-N	1	1	388.262	1.622	20	30		GDEDMO
C[C@H]1C[N@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000332550910	532194275	/nfs/dbraw/zinc/19/42/75/532194275.db2.gz	JQSWBDVFXNBJDJ-AAEUAGOBSA-N	1	1	391.269	1.954	20	30		GDEDMO
C[N@H+]1CC[C@H]2OCCN(C(=O)COc3ccc(C#N)c(Br)c3)[C@H]2C1	ZINC000333112329	532219945	/nfs/dbraw/zinc/21/99/45/532219945.db2.gz	SKTCCRMNOQPBTG-JKSUJKDBSA-N	1	1	394.269	1.631	20	30		GDEDMO
C#CC[NH+]1CCC(C(=O)N[C@@]2(C(=O)[O-])CCC[N@@H+](Cc3ccccc3)C2)CC1	ZINC000825614192	601740245	/nfs/dbraw/zinc/74/02/45/601740245.db2.gz	IJUCTJJXPDHGJD-QFIPXVFZSA-N	1	1	383.492	1.567	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NCc1c[nH+]c(N(C)C)n1C	ZINC000819745729	606392778	/nfs/dbraw/zinc/39/27/78/606392778.db2.gz	QKKXYTZAZLWPMT-UHFFFAOYSA-N	1	1	395.471	1.564	20	30		GDEDMO
CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CC=C(c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000825399587	608461856	/nfs/dbraw/zinc/46/18/56/608461856.db2.gz	YOIKREGMHVRHLL-OAHLLOKOSA-N	1	1	379.468	1.964	20	30		GDEDMO
CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC=C(c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000825399587	608461858	/nfs/dbraw/zinc/46/18/58/608461858.db2.gz	YOIKREGMHVRHLL-OAHLLOKOSA-N	1	1	379.468	1.964	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1COC(=O)c1cc(C)n(-c2cccc(-c3nn[nH]n3)c2)n1	ZINC000823850988	609143694	/nfs/dbraw/zinc/14/36/94/609143694.db2.gz	XCEBEZBHPWLAKM-KRWDZBQOSA-N	1	1	391.435	1.615	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)c1cc(C)n(-c2cccc(-c3nn[nH]n3)c2)n1	ZINC000823850988	609143695	/nfs/dbraw/zinc/14/36/95/609143695.db2.gz	XCEBEZBHPWLAKM-KRWDZBQOSA-N	1	1	391.435	1.615	20	30		GDEDMO
N#Cc1ncn(CC[NH2+][C@@H]2CCS(=O)(=O)c3ccc(Br)cc32)n1	ZINC000552339063	650623802	/nfs/dbraw/zinc/62/38/02/650623802.db2.gz	XLRIOKXGIBWMHV-GFCCVEGCSA-N	1	1	396.270	1.421	20	30		GDEDMO
Cc1nsc(N2CC[NH+](C[C@H]3CCCN(S(C)(=O)=O)C3)CC2)c1C#N	ZINC000567430681	650904205	/nfs/dbraw/zinc/90/42/05/650904205.db2.gz	FUNCBRMSORWIQN-CQSZACIVSA-N	1	1	383.543	1.117	20	30		GDEDMO
CN(CCC#N)C[C@@H](O)C[NH2+]Cc1nc(-c2cccc(Br)c2)no1	ZINC000567699456	650915824	/nfs/dbraw/zinc/91/58/24/650915824.db2.gz	ODRZZRJXAGCABT-AWEZNQCLSA-N	1	1	394.273	1.795	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)[C@H](CO)c2cccc(Br)c2)CC1	ZINC000125595960	644715407	/nfs/dbraw/zinc/71/54/07/644715407.db2.gz	KEQURNSREDOXRS-QGZVFWFLSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](C)[C@H](CO)c2cccc(Br)c2)CC1	ZINC000125595960	644715412	/nfs/dbraw/zinc/71/54/12/644715412.db2.gz	KEQURNSREDOXRS-QGZVFWFLSA-N	1	1	394.313	1.192	20	30		GDEDMO
CC(C)OCC[NH+]1CCC(NC(=O)N2C[C@H](C)S(=O)(=O)[C@@H](C)C2)CC1	ZINC000329773591	645328770	/nfs/dbraw/zinc/32/87/70/645328770.db2.gz	LOYAHJMNRYUFRU-GJZGRUSLSA-N	1	1	375.535	1.297	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)c(Cl)c1	ZINC000503500988	648189161	/nfs/dbraw/zinc/18/91/61/648189161.db2.gz	CEZVQNSKFIQTCH-ZDUSSCGKSA-N	1	1	384.889	1.077	20	30		GDEDMO
N#CCC1(C[NH+]2CCN(c3ncc(I)cn3)CC2)CC1	ZINC000602952773	652660474	/nfs/dbraw/zinc/66/04/74/652660474.db2.gz	BFGZFBRWDQXIFU-UHFFFAOYSA-N	1	1	383.237	1.897	20	30		GDEDMO
C[N@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CC2)C1	ZINC000609675449	652854586	/nfs/dbraw/zinc/85/45/86/652854586.db2.gz	UALFKIMIQKGSCF-OAHLLOKOSA-N	1	1	382.917	1.612	20	30		GDEDMO
C[N@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CC2)C1	ZINC000609675448	652854617	/nfs/dbraw/zinc/85/46/17/652854617.db2.gz	UALFKIMIQKGSCF-HNNXBMFYSA-N	1	1	382.917	1.612	20	30		GDEDMO
C[NH+]1CCN(c2ncc(C=[NH+][N-]c3ccnc(Br)c3)cn2)CC1	ZINC000769798915	654483373	/nfs/dbraw/zinc/48/33/73/654483373.db2.gz	JCNHMTONWMFYMV-UHFFFAOYSA-N	1	1	376.262	1.832	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@H](O)COc1ccccc1Br	ZINC000766158939	655260226	/nfs/dbraw/zinc/26/02/26/655260226.db2.gz	FTNJGIOKLUIYNX-ZFWWWQNUSA-N	1	1	381.270	1.403	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H](O)COc1ccccc1Br	ZINC000766158939	655260232	/nfs/dbraw/zinc/26/02/32/655260232.db2.gz	FTNJGIOKLUIYNX-ZFWWWQNUSA-N	1	1	381.270	1.403	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CC[N@@H+]2C(C)(C)C)s1	ZINC000824362135	655474462	/nfs/dbraw/zinc/47/44/62/655474462.db2.gz	ZALIJWANCBZVAT-CYBMUJFWSA-N	1	1	385.555	1.744	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC(C)(C)C[N@H+](C)CCC)s1	ZINC000824730303	655479604	/nfs/dbraw/zinc/47/96/04/655479604.db2.gz	UOCOUXLIFSIYGE-UHFFFAOYSA-N	1	1	387.571	1.992	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2cc(Br)cc3[nH]c(=O)[nH]c32)CC1	ZINC000825077582	655483958	/nfs/dbraw/zinc/48/39/58/655483958.db2.gz	BJPBVCRGTWQIMS-UHFFFAOYSA-N	1	1	377.242	1.812	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)CC[C@H]21	ZINC000874172681	656448031	/nfs/dbraw/zinc/44/80/31/656448031.db2.gz	DCVUWWAYMUXAGU-IAQYHMDHSA-N	1	1	391.269	1.812	20	30		GDEDMO
COc1nsc(C[NH2+]CCNC(=O)C2N=CC=CC2=O)c1Br	ZINC000877033671	656648204	/nfs/dbraw/zinc/64/82/04/656648204.db2.gz	KAIXZOOLUXBNFZ-VAWYXSNFSA-N	1	1	387.259	1.530	20	30		GDEDMO
Cn1nnnc1CC[NH+]1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	ZINC000878331416	656719199	/nfs/dbraw/zinc/71/91/99/656719199.db2.gz	VMUWPCHTLPXCSJ-OAHLLOKOSA-N	1	1	390.289	1.398	20	30		GDEDMO
NS(=O)(=O)CCC[N@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932945172	657232053	/nfs/dbraw/zinc/23/20/53/657232053.db2.gz	SAQQEPFYJAVMBT-KNVOCYPGSA-N	1	1	390.296	1.768	20	30		GDEDMO
C[C@@H](CNC(=O)Nc1ccc(Br)c(C#N)n1)CN1CC[NH+](C)CC1	ZINC000883079922	657268087	/nfs/dbraw/zinc/26/80/87/657268087.db2.gz	KHELZCGEDPYRDX-LBPRGKRZSA-N	1	1	395.305	1.721	20	30		GDEDMO
C#CC1(O)CC[NH+](Cc2cc(Br)ccc2O[C@H](C)C(=O)NC)CC1	ZINC000895386213	658692818	/nfs/dbraw/zinc/69/28/18/658692818.db2.gz	VVMXJHBOYCVSTQ-CYBMUJFWSA-N	1	1	395.297	1.923	20	30		GDEDMO
N#Cc1cnc(Cl)nc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164745084	720817860	/nfs/dbraw/zinc/81/78/60/720817860.db2.gz	WCVXMABMUGPQMA-HYVNUMGLSA-N	1	1	398.902	1.973	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ncnc(Cl)c3C#N)CC2)C1	ZINC001164868933	721267342	/nfs/dbraw/zinc/26/73/42/721267342.db2.gz	GKRWGPNVZFKLBZ-UHFFFAOYSA-N	1	1	392.891	1.009	20	30		GDEDMO
Cc1nc(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)ccc1CC#N	ZINC001164877663	721286120	/nfs/dbraw/zinc/28/61/20/721286120.db2.gz	NTGGIBGUBSSOCF-UHFFFAOYSA-N	1	1	385.512	1.463	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2CC[C@H]3[C@@H]2CC[N@@H+]3CCN(C)C)n1	ZINC001164932249	721855872	/nfs/dbraw/zinc/85/58/72/721855872.db2.gz	XSYLASYZEILPJJ-STQMWFEESA-N	1	1	384.937	1.875	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2CC[C@H]3[C@@H]2CC[N@H+]3CCN(C)C)n1	ZINC001164932249	721855874	/nfs/dbraw/zinc/85/58/74/721855874.db2.gz	XSYLASYZEILPJJ-STQMWFEESA-N	1	1	384.937	1.875	20	30		GDEDMO
C=CC[NH+]1CCN(c2ncc3ccn(S(=O)(=O)c4ccccc4)c3n2)CC1	ZINC001165032556	721869986	/nfs/dbraw/zinc/86/99/86/721869986.db2.gz	YKEQSOWICULTCP-UHFFFAOYSA-N	1	1	383.477	1.976	20	30		GDEDMO
C#Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[N@@H+]3Cc2cccc(-c3nn[nH]n3)c2)cc1	ZINC001573286767	946818692	/nfs/dbraw/zinc/81/86/92/946818692.db2.gz	AXKQRDANHDWCHU-PMACEKPBSA-N	1	1	384.443	1.947	20	30		GDEDMO
C#Cc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[N@H+]3Cc2cccc(-c3nn[nH]n3)c2)cc1	ZINC001573286767	946818700	/nfs/dbraw/zinc/81/87/00/946818700.db2.gz	AXKQRDANHDWCHU-PMACEKPBSA-N	1	1	384.443	1.947	20	30		GDEDMO
C=C(C)C[N@@H+]1Cc2ccccc2C[C@H]1CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573293983	946975639	/nfs/dbraw/zinc/97/56/39/946975639.db2.gz	PYXRUEJBZLEZTN-INIZCTEOSA-N	1	1	377.452	1.928	20	30		GDEDMO
C=C(C)C[N@H+]1Cc2ccccc2C[C@H]1CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573293983	946975640	/nfs/dbraw/zinc/97/56/40/946975640.db2.gz	PYXRUEJBZLEZTN-INIZCTEOSA-N	1	1	377.452	1.928	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccccc1-c1nn[nH]n1)C2	ZINC001573568123	947067493	/nfs/dbraw/zinc/06/74/93/947067493.db2.gz	YAAOXMKAQOPJDJ-MGPUTAFESA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1(C)C	ZINC001573572766	947115603	/nfs/dbraw/zinc/11/56/03/947115603.db2.gz	KBGPKBDWGPHIFM-MLGOLLRUSA-N	1	1	385.447	1.882	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573575672	947140347	/nfs/dbraw/zinc/14/03/47/947140347.db2.gz	ZGOUDRRYPCHJDX-PRTUASRFSA-N	1	1	383.431	1.777	20	30		GDEDMO
C=C[C@H](CC)CC(=O)NC[C@@]1(C)CN(c2cc[nH+]cc2-c2nn[nH]n2)CCO1	ZINC001573314957	947240541	/nfs/dbraw/zinc/24/05/41/947240541.db2.gz	INTMFBPZLVEPOS-KUHUBIRLSA-N	1	1	385.472	1.576	20	30		GDEDMO
C=CCC(CC=C)C(=O)NC[C@@H]1COCCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573326935	947382988	/nfs/dbraw/zinc/38/29/88/947382988.db2.gz	YUACKJCOAOBTJT-OAHLLOKOSA-N	1	1	383.456	1.352	20	30		GDEDMO
C=CCOCC(=O)N1CC[C@H]2C[N@H+](Cc3cc(-c4nn[nH]n4)ccc3OC)C[C@H]21	ZINC001573343205	947552172	/nfs/dbraw/zinc/55/21/72/947552172.db2.gz	KUXQQQJCTVINEW-DOTOQJQBSA-N	1	1	398.467	1.111	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NCC[N@H+](CCC)Cc1ccc(-c2nn[nH]n2)s1	ZINC001573351677	947619011	/nfs/dbraw/zinc/61/90/11/947619011.db2.gz	OQSUWSWPOQABIX-CABCVRRESA-N	1	1	390.513	1.848	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001574996404	950523531	/nfs/dbraw/zinc/52/35/31/950523531.db2.gz	MOCXICIYGVKNHI-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001574996404	950523547	/nfs/dbraw/zinc/52/35/47/950523547.db2.gz	MOCXICIYGVKNHI-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1c[nH]c(C#N)c1	ZINC001574771971	950952627	/nfs/dbraw/zinc/95/26/27/950952627.db2.gz	NURNRCDTIYYXOW-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1c[nH]c(C#N)c1	ZINC001574771971	950952645	/nfs/dbraw/zinc/95/26/45/950952645.db2.gz	NURNRCDTIYYXOW-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575017371	950989120	/nfs/dbraw/zinc/98/91/20/950989120.db2.gz	DPUYXTOKWGDUQQ-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@@H]2CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c[nH]1	ZINC001571155250	952694987	/nfs/dbraw/zinc/69/49/87/952694987.db2.gz	LTMSHFBZCRZDBB-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@@H]2CC[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c[nH]1	ZINC001571155250	952694990	/nfs/dbraw/zinc/69/49/90/952694990.db2.gz	LTMSHFBZCRZDBB-CQSZACIVSA-N	1	1	380.387	1.210	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)C[C@@](O)(c2nc(C)cs2)C(F)(F)F)CC1	ZINC000057557362	530726779	/nfs/dbraw/zinc/72/67/79/530726779.db2.gz	OHLSCPQKZUOBNN-OAHLLOKOSA-N	1	1	375.416	1.759	20	30		GDEDMO
C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000249683461	531088965	/nfs/dbraw/zinc/08/89/65/531088965.db2.gz	IPWLLIQIRWNIDK-QWHCGFSZSA-N	1	1	393.285	1.633	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1c(F)ccc(C)c1Br	ZINC000293497088	531425409	/nfs/dbraw/zinc/42/54/09/531425409.db2.gz	WVLYTRZFYJBUJN-UHFFFAOYSA-N	1	1	384.249	1.906	20	30		GDEDMO
C[N@H+]1CC[C@]2(CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)C2)C1	ZINC000581657280	531507787	/nfs/dbraw/zinc/50/77/87/531507787.db2.gz	BOOAZGLJAKGIKJ-KRWDZBQOSA-N	1	1	391.269	1.813	20	30		GDEDMO
C=CCS(=O)(=O)CC[NH2+][C@H](CC)c1ccc(Cl)c(S(=O)(=O)NC)c1	ZINC000281008605	531567152	/nfs/dbraw/zinc/56/71/52/531567152.db2.gz	YKJGYOFEJAJSGA-CQSZACIVSA-N	1	1	394.946	1.890	20	30		GDEDMO
CC[NH+](CC)[C@H](CNS(=O)(=O)N(CCC#N)CCOC)c1ccsc1	ZINC000282969743	531816278	/nfs/dbraw/zinc/81/62/78/531816278.db2.gz	WPTUKBQQTKKTII-MRXNPFEDSA-N	1	1	388.559	1.827	20	30		GDEDMO
CC(C)[C@@H](CNC(=O)NC1CCC(S(C)(=O)=O)CC1)[NH+]1CCOCC1	ZINC000330935191	532134840	/nfs/dbraw/zinc/13/48/40/532134840.db2.gz	MBZOJLHCAYNOIM-UYSNPLJNSA-N	1	1	375.535	1.203	20	30		GDEDMO
C=CCNC(=O)C[N@@H+]1C[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OC)C1	ZINC000425502055	532140489	/nfs/dbraw/zinc/14/04/89/532140489.db2.gz	BEXADWYMAHPMEN-LSDHHAIUSA-N	1	1	381.270	1.940	20	30		GDEDMO
C=CCNC(=O)C[N@H+]1C[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OC)C1	ZINC000425502055	532140496	/nfs/dbraw/zinc/14/04/96/532140496.db2.gz	BEXADWYMAHPMEN-LSDHHAIUSA-N	1	1	381.270	1.940	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N2CC[N@H+]3CCC[C@H]3C2)ccc(Br)c1C#N	ZINC000332566934	532196005	/nfs/dbraw/zinc/19/60/05/532196005.db2.gz	UNYMVNSGXIKPAE-LBPRGKRZSA-N	1	1	391.269	1.874	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)N2CC[NH+](CC3CC3)CC2)cc1Br	ZINC000287378116	532212188	/nfs/dbraw/zinc/21/21/88/532212188.db2.gz	HRESHVCTLUEBIH-UHFFFAOYSA-N	1	1	391.269	1.813	20	30		GDEDMO
C[N@@H+]1C[C@H]2CN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)C[C@H]2C1	ZINC000376858464	532232370	/nfs/dbraw/zinc/23/23/70/532232370.db2.gz	LXQJVHQNVNYCJG-TXEJJXNPSA-N	1	1	377.242	1.279	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](CO)c1ccc(Br)c(F)c1	ZINC000429018211	532221574	/nfs/dbraw/zinc/22/15/74/532221574.db2.gz	HQFUBEKIMBRTKR-TVQRCGJNSA-N	1	1	388.237	1.612	20	30		GDEDMO
Cc1nnc(N2CC[C@H]([N@H+](C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)c(C#N)c1C	ZINC000275811685	570700107	/nfs/dbraw/zinc/70/01/07/570700107.db2.gz	UCWQHVNKBYHVES-HNNXBMFYSA-N	1	1	382.472	1.237	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735375369	598595978	/nfs/dbraw/zinc/59/59/78/598595978.db2.gz	KFNAMQLQXHYJBJ-GOSISDBHSA-N	1	1	379.468	1.003	20	30		GDEDMO
CCN(CCC#N)C(=O)C[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000736534930	598764942	/nfs/dbraw/zinc/76/49/42/598764942.db2.gz	ONFOWRNVYFWCCL-UHFFFAOYSA-N	1	1	383.456	1.472	20	30		GDEDMO
N#CCOc1ccc(C[NH+]2CCN(c3cc(-c4nn[nH]n4)ccn3)CC2)cc1	ZINC000737696336	598813400	/nfs/dbraw/zinc/81/34/00/598813400.db2.gz	QEHXAOVJWMSAKK-UHFFFAOYSA-N	1	1	376.424	1.486	20	30		GDEDMO
N#Cc1ccccc1N1CC[NH+](C[C@@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822842697	606859635	/nfs/dbraw/zinc/85/96/35/606859635.db2.gz	UNTDBAFIARKHLN-LJQANCHMSA-N	1	1	375.436	1.594	20	30		GDEDMO
C=C(Br)CNC(=O)N1CCC[N@@H+](CC(=O)N(CC)CC)CC1	ZINC000069244021	644575974	/nfs/dbraw/zinc/57/59/74/644575974.db2.gz	YHEPLONISWQEKI-UHFFFAOYSA-N	1	1	375.311	1.481	20	30		GDEDMO
C=C(Br)CNC(=O)N1CCC[N@H+](CC(=O)N(CC)CC)CC1	ZINC000069244021	644575978	/nfs/dbraw/zinc/57/59/78/644575978.db2.gz	YHEPLONISWQEKI-UHFFFAOYSA-N	1	1	375.311	1.481	20	30		GDEDMO
C=C(Br)CNC(=O)N1CCC(CC(=O)N2CC[NH+](C)CC2)CC1	ZINC000114945894	644642002	/nfs/dbraw/zinc/64/20/02/644642002.db2.gz	GSAPISZPXXVBSP-UHFFFAOYSA-N	1	1	387.322	1.481	20	30		GDEDMO
C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1CN2CCN1CC2	ZINC000262032205	645121078	/nfs/dbraw/zinc/12/10/78/645121078.db2.gz	XHDLBJMUOWQUAW-CVEARBPZSA-N	1	1	386.327	1.192	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+](C)C[C@@H](O)c1cccc(Br)c1	ZINC000298551305	645223790	/nfs/dbraw/zinc/22/37/90/645223790.db2.gz	YTHNTKBOYJASPJ-SMDDNHRTSA-N	1	1	384.274	1.815	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)C[C@@H](O)c1cccc(Br)c1	ZINC000298551305	645223796	/nfs/dbraw/zinc/22/37/96/645223796.db2.gz	YTHNTKBOYJASPJ-SMDDNHRTSA-N	1	1	384.274	1.815	20	30		GDEDMO
O=C(NC[C@@H]1CCCCS1(=O)=O)NCC1([NH+]2CCSCC2)CCCC1	ZINC000329656967	645318948	/nfs/dbraw/zinc/31/89/48/645318948.db2.gz	MZSLEQMHFLZXIV-HNNXBMFYSA-N	1	1	389.587	1.819	20	30		GDEDMO
C[C@@H]1CN(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C[C@H](C)S1(=O)=O	ZINC000329841602	645332442	/nfs/dbraw/zinc/33/24/42/645332442.db2.gz	WTZCFSKMBXHHOU-GASCZTMLSA-N	1	1	389.587	1.769	20	30		GDEDMO
CN(C(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@H]1CC[N@H+](C2CC2)C1	ZINC000499928394	648095813	/nfs/dbraw/zinc/09/58/13/648095813.db2.gz	ZWMOPWAMGIIVTP-AWEZNQCLSA-N	1	1	391.269	1.954	20	30		GDEDMO
CSC[C@](C)(O)CNc1[nH+]c(C)cc(NC[C@](C)(O)CSC)c1C#N	ZINC000589114347	652108599	/nfs/dbraw/zinc/10/85/99/652108599.db2.gz	XYHUPODXJYQDMV-DLBZAZTESA-N	1	1	384.571	2.314	20	30		GDEDMO
C#CC[N@@H+](CC)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000746456901	654760961	/nfs/dbraw/zinc/76/09/61/654760961.db2.gz	RDWQMQZUUCWVSV-UHFFFAOYSA-N	1	1	389.930	1.190	20	30		GDEDMO
C#CC[N@H+](CC)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000746456901	654760963	/nfs/dbraw/zinc/76/09/63/654760963.db2.gz	RDWQMQZUUCWVSV-UHFFFAOYSA-N	1	1	389.930	1.190	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCCC(=O)Nc1ccc(Br)cc1	ZINC000730280609	654928043	/nfs/dbraw/zinc/92/80/43/654928043.db2.gz	XCEFDSGCTQSQJU-HNNXBMFYSA-N	1	1	378.270	1.992	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCCC(=O)Nc1ccc(Br)cc1	ZINC000730280609	654928046	/nfs/dbraw/zinc/92/80/46/654928046.db2.gz	XCEFDSGCTQSQJU-HNNXBMFYSA-N	1	1	378.270	1.992	20	30		GDEDMO
C#CCN(CC#C)C(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000786427061	654939828	/nfs/dbraw/zinc/93/98/28/654939828.db2.gz	GHKOTRSQTCOFDQ-UHFFFAOYSA-N	1	1	376.254	1.544	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1	ZINC000756545988	655022035	/nfs/dbraw/zinc/02/20/35/655022035.db2.gz	XWFLNERRMDMCNQ-HIFRSBDPSA-N	1	1	384.885	1.648	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1	ZINC000756545995	655022158	/nfs/dbraw/zinc/02/21/58/655022158.db2.gz	XWFLNERRMDMCNQ-ZFWWWQNUSA-N	1	1	384.885	1.648	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@H](O)COc1cccc(Cl)c1Cl	ZINC000838622826	655221112	/nfs/dbraw/zinc/22/11/12/655221112.db2.gz	PIHFJRGANYWDNT-ZDUSSCGKSA-N	1	1	388.295	1.987	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)cc2c1OCC2	ZINC000815082400	655285970	/nfs/dbraw/zinc/28/59/70/655285970.db2.gz	ONUPAXZUFLUDMJ-UHFFFAOYSA-N	1	1	387.299	1.617	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)c(F)cc1F	ZINC000815082786	655286278	/nfs/dbraw/zinc/28/62/78/655286278.db2.gz	FKAZHRSUKQWETB-UHFFFAOYSA-N	1	1	381.242	1.961	20	30		GDEDMO
C#CCNC(=O)CC[N@H+](CCNC(C)=O)Cc1ccc(Br)s1	ZINC000815109480	655287916	/nfs/dbraw/zinc/28/79/16/655287916.db2.gz	DEAUMWNHSMYMGQ-UHFFFAOYSA-N	1	1	386.315	1.588	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1	ZINC000818584084	655376812	/nfs/dbraw/zinc/37/68/12/655376812.db2.gz	CTLFQXLKVUQTDK-AWEZNQCLSA-N	1	1	392.297	1.873	20	30		GDEDMO
C#C[C@@H]([NH2+]Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl)C1CCOCC1	ZINC000827570908	655513214	/nfs/dbraw/zinc/51/32/14/655513214.db2.gz	UOVDFFSBFZOMGU-GOEBONIOSA-N	1	1	385.917	1.723	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2cc(Br)ccc2-n2cnnn2)C1	ZINC000923553453	656570208	/nfs/dbraw/zinc/57/02/08/656570208.db2.gz	JVSCGXRKKWTJFU-CYBMUJFWSA-N	1	1	389.257	1.252	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cc(Br)ccc2-n2cnnn2)C1	ZINC000923553453	656570213	/nfs/dbraw/zinc/57/02/13/656570213.db2.gz	JVSCGXRKKWTJFU-CYBMUJFWSA-N	1	1	389.257	1.252	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2cccnc2-n2cc(Br)cn2)C1	ZINC000923557393	656570779	/nfs/dbraw/zinc/57/07/79/656570779.db2.gz	MUXVTULDQOISKR-CQSZACIVSA-N	1	1	388.269	1.857	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cccnc2-n2cc(Br)cn2)C1	ZINC000923557393	656570782	/nfs/dbraw/zinc/57/07/82/656570782.db2.gz	MUXVTULDQOISKR-CQSZACIVSA-N	1	1	388.269	1.857	20	30		GDEDMO
C[C@H](CCN1CC[NH+](C)CC1)NC(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883103613	657271313	/nfs/dbraw/zinc/27/13/13/657271313.db2.gz	ZGAQIJXSZBFZTN-GFCCVEGCSA-N	1	1	395.305	1.863	20	30		GDEDMO
C[C@@H]1CN(C(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)C[C@H]1Nc1nc(Cl)c(C#N)s1	ZINC001043601549	657760063	/nfs/dbraw/zinc/76/00/63/657760063.db2.gz	WKCAFBZQZTWLCL-DDHJBXDOSA-N	1	1	383.905	1.646	20	30		GDEDMO
C[C@@H]1CN(C(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)C[C@H]1Nc1nc(Cl)c(C#N)s1	ZINC001043601549	657760070	/nfs/dbraw/zinc/76/00/70/657760070.db2.gz	WKCAFBZQZTWLCL-DDHJBXDOSA-N	1	1	383.905	1.646	20	30		GDEDMO
Cn1nc(Br)nc1CN1CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000893902106	658473542	/nfs/dbraw/zinc/47/35/42/658473542.db2.gz	ITQLJXAYBLXQDJ-UHFFFAOYSA-N	1	1	375.274	1.767	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(Br)c(C#N)c2)C1	ZINC000907141562	659679807	/nfs/dbraw/zinc/67/98/07/659679807.db2.gz	HTDNFFBUFZIBKG-LBPRGKRZSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(Br)c(C#N)c2)C1	ZINC000907141562	659679809	/nfs/dbraw/zinc/67/98/09/659679809.db2.gz	HTDNFFBUFZIBKG-LBPRGKRZSA-N	1	1	388.287	1.320	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)N=[S@@](=O)(c1ccccc1)C(F)(F)F	ZINC000915905041	660180870	/nfs/dbraw/zinc/18/08/70/660180870.db2.gz	GOVOBBBWODWHAP-XMMPIXPASA-N	1	1	397.444	1.823	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)N=[S@@](=O)(c1ccccc1)C(F)(F)F	ZINC000915905041	660180871	/nfs/dbraw/zinc/18/08/71/660180871.db2.gz	GOVOBBBWODWHAP-XMMPIXPASA-N	1	1	397.444	1.823	20	30		GDEDMO
COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncnc2ccc(C#N)cc21	ZINC001164700408	719844806	/nfs/dbraw/zinc/84/48/06/719844806.db2.gz	KHRVDHLJDSCKKC-IIBYNOLFSA-N	1	1	395.463	1.734	20	30		GDEDMO
N#Cc1cnc(Cl)nc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164745086	720818062	/nfs/dbraw/zinc/81/80/62/720818062.db2.gz	WCVXMABMUGPQMA-USXIJHARSA-N	1	1	398.902	1.973	20	30		GDEDMO
COCC[N@H+]1CCO[C@@H]2CN(c3nc(SC)nc(Cl)c3C#N)CC[C@@H]2C1	ZINC001164851649	720831665	/nfs/dbraw/zinc/83/16/65/720831665.db2.gz	XYTSDRKQMQDTIU-TZMCWYRMSA-N	1	1	397.932	1.897	20	30		GDEDMO
Cc1nc(C#N)cnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164748889	720842378	/nfs/dbraw/zinc/84/23/78/720842378.db2.gz	VCCALWXLXJEJDX-NZSAHSFTSA-N	1	1	378.484	1.628	20	30		GDEDMO
Cc1cnc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c(C#N)n1	ZINC001164750404	720843068	/nfs/dbraw/zinc/84/30/68/720843068.db2.gz	XKDDGKJXLFIXLL-YQVWRLOYSA-N	1	1	378.484	1.628	20	30		GDEDMO
N#Cc1ncc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc1C#N	ZINC001164745821	720850346	/nfs/dbraw/zinc/85/03/46/720850346.db2.gz	NRIRSHWNDOQCDD-FRQCXROJSA-N	1	1	389.467	1.191	20	30		GDEDMO
N#Cc1c[nH]c2ncnc(N3CC[N@H+]4C[C@H](OCc5cccnc5)C[C@H]4C3)c12	ZINC001164866874	721043340	/nfs/dbraw/zinc/04/33/40/721043340.db2.gz	GMDDYSATFRAEBF-DLBZAZTESA-N	1	1	375.436	1.704	20	30		GDEDMO
N#Cc1ccc([N+](=O)[O-])c(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)n1	ZINC001164865398	721086394	/nfs/dbraw/zinc/08/63/94/721086394.db2.gz	KZWCKONJYAXWJD-DLBZAZTESA-N	1	1	380.408	1.736	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@@H]2C1	ZINC001164765966	721197006	/nfs/dbraw/zinc/19/70/06/721197006.db2.gz	ITNHRLXYUWNSAA-ZWKOTPCHSA-N	1	1	380.496	1.689	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4ncnc(Cl)c4C#N)C3)O2)CC1	ZINC001164891830	721393803	/nfs/dbraw/zinc/39/38/03/721393803.db2.gz	QKSFETULBDIWMT-HNAYVOBHSA-N	1	1	390.919	1.767	20	30		GDEDMO
COc1nc(N2CC[C@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)ncc1C#N	ZINC001164886806	721395274	/nfs/dbraw/zinc/39/52/74/721395274.db2.gz	GJOIYHRZLIWXPG-PXNSSMCTSA-N	1	1	386.500	1.122	20	30		GDEDMO
COc1ccnc(N2CC[C@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)c1C#N	ZINC001164883659	721403396	/nfs/dbraw/zinc/40/33/96/721403396.db2.gz	BPTRAUNFXPRLRT-UWJYYQICSA-N	1	1	385.512	1.727	20	30		GDEDMO
COc1nc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)c(F)cc1C#N	ZINC001165001848	722237201	/nfs/dbraw/zinc/23/72/01/722237201.db2.gz	NFTGPCAMRRKJFD-UHFFFAOYSA-N	1	1	397.458	1.248	20	30		GDEDMO
C#Cc1ccc(C(=O)NCCC[N@H+](C)Cc2ccc(-c3nn[nH]n3)s2)nc1	ZINC001573286922	946823416	/nfs/dbraw/zinc/82/34/16/946823416.db2.gz	CPUZYZFCLXUQRM-UHFFFAOYSA-N	1	1	381.465	1.556	20	30		GDEDMO
C#Cc1ccccc1CC(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573290946	946913411	/nfs/dbraw/zinc/91/34/11/946913411.db2.gz	SVTTWTRVPOTWKL-FQEVSTJZSA-N	1	1	386.459	1.781	20	30		GDEDMO
C=C(C)[C@H](CC(=O)NCC1C[NH+](Cc2ccc(-c3nn[nH]n3)s2)C1)OCC	ZINC001573293275	946953699	/nfs/dbraw/zinc/95/36/99/946953699.db2.gz	QMLWAUCJQBPNIE-HNNXBMFYSA-N	1	1	390.513	1.848	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CC[C@@]2(C1)CCCN(C(=O)c1c[nH]c(-c3nn[nH]n3)c1)C2	ZINC001573294824	947000776	/nfs/dbraw/zinc/00/07/76/947000776.db2.gz	HVVYTTBIHFOFKV-QGZVFWFLSA-N	1	1	375.864	1.875	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@]2(C1)CCCN(C(=O)c1c[nH]c(-c3nn[nH]n3)c1)C2	ZINC001573294824	947000789	/nfs/dbraw/zinc/00/07/89/947000789.db2.gz	HVVYTTBIHFOFKV-QGZVFWFLSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573567198	947039418	/nfs/dbraw/zinc/03/94/18/947039418.db2.gz	JZJUZXJUCQNTIK-MAZHCROVSA-N	1	1	383.431	1.731	20	30		GDEDMO
C=C(Cl)C[N@H+]1CCC2(C1)CCN(C(=O)c1ccc(-c3nn[nH]n3)[nH]1)CC2	ZINC001573296169	947041035	/nfs/dbraw/zinc/04/10/35/947041035.db2.gz	ZZEPTYHEXFZLGX-UHFFFAOYSA-N	1	1	375.864	1.875	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573335596	947481659	/nfs/dbraw/zinc/48/16/59/947481659.db2.gz	AZETZSJLCQAMRL-DZGCQCFKSA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573335596	947481663	/nfs/dbraw/zinc/48/16/63/947481663.db2.gz	AZETZSJLCQAMRL-DZGCQCFKSA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCn1c(-c2ccc(-c3nn[nH]n3)cc2)nnc1N1CC[C@@H]2[C@@H](CC[N@@H+]2C)C1	ZINC001342285247	948507516	/nfs/dbraw/zinc/50/75/16/948507516.db2.gz	ZFKNIYSOVNSGAJ-DLBZAZTESA-N	1	1	391.483	1.842	20	30		GDEDMO
C[C@H](NC(=O)C#CC1CC1)[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001575248099	949061190	/nfs/dbraw/zinc/06/11/90/949061190.db2.gz	NIZHPLOLRMIFTP-KXBFYZLASA-N	1	1	378.480	1.997	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001575889808	949939312	/nfs/dbraw/zinc/93/93/12/949939312.db2.gz	UCDOQSCBOKTANY-SUMWQHHRSA-N	1	1	390.451	1.849	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CC[C@@H]2[C@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571120541	952506084	/nfs/dbraw/zinc/50/60/84/952506084.db2.gz	NEPIKWJZRHEBHL-IUODEOHRSA-N	1	1	375.864	1.874	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@@H]2[C@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571120541	952506092	/nfs/dbraw/zinc/50/60/92/952506092.db2.gz	NEPIKWJZRHEBHL-IUODEOHRSA-N	1	1	375.864	1.874	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@H+]1C[C@@H]2C[C@@H]([NH3+])C[C@]2(C(=O)[O-])C1	ZINC001588831664	984315403	/nfs/dbraw/zinc/31/54/03/984315403.db2.gz	HBPWWCUTYZBYSS-GJRWTSMGSA-N	1	1	377.510	1.775	20	30		GDEDMO
COCCC[N@@H+](C)CCNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	ZINC000177665092	530708334	/nfs/dbraw/zinc/70/83/34/530708334.db2.gz	QDMBEEIVYFWFOL-UHFFFAOYSA-N	1	1	379.404	1.824	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@H](C)[NH+]1CCC(CS(N)(=O)=O)CC1	ZINC000129907956	531056383	/nfs/dbraw/zinc/05/63/83/531056383.db2.gz	RKWZCHXYLYNGMO-AWEZNQCLSA-N	1	1	385.555	1.652	20	30		GDEDMO
C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1CN(C)CCN1C	ZINC000261787830	531099506	/nfs/dbraw/zinc/09/95/06/531099506.db2.gz	FZECCPXEAFOULG-HZPDHXFCSA-N	1	1	388.343	1.438	20	30		GDEDMO
C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N(C)Cc1ccc(Br)s1	ZINC000262806832	531132068	/nfs/dbraw/zinc/13/20/68/531132068.db2.gz	SJCPULKTNGRQFU-GFCCVEGCSA-N	1	1	388.379	1.764	20	30		GDEDMO
C[N@H+](CCn1cc(Br)cn1)CC(=O)NCc1ccc(C#N)cc1	ZINC000584772538	531628239	/nfs/dbraw/zinc/62/82/39/531628239.db2.gz	DBKCUAMAPHKVKI-UHFFFAOYSA-N	1	1	376.258	1.765	20	30		GDEDMO
C[N@@H+](CCn1cc(Br)cn1)CC(=O)NCc1ccc(C#N)cc1	ZINC000584772538	531628249	/nfs/dbraw/zinc/62/82/49/531628249.db2.gz	DBKCUAMAPHKVKI-UHFFFAOYSA-N	1	1	376.258	1.765	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[N@H+]1C	ZINC000499816807	531649694	/nfs/dbraw/zinc/64/96/94/531649694.db2.gz	NHFZMDTXLZJJBS-IINYFYTJSA-N	1	1	379.258	1.858	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)CC1	ZINC000269355981	531652530	/nfs/dbraw/zinc/65/25/30/531652530.db2.gz	UFNQOEVUWGQQIK-UHFFFAOYSA-N	1	1	391.490	1.126	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1C[N@H+](C)CCO1	ZINC000590237348	531684293	/nfs/dbraw/zinc/68/42/93/531684293.db2.gz	HRKAOQNRMKAGTA-YGRLFVJLSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@@H]1C[N@@H+](C)CCO1	ZINC000590237348	531684300	/nfs/dbraw/zinc/68/43/00/531684300.db2.gz	HRKAOQNRMKAGTA-YGRLFVJLSA-N	1	1	395.257	1.095	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@@H](O)COc1ccccc1Br	ZINC000297218973	531770211	/nfs/dbraw/zinc/77/02/11/531770211.db2.gz	FARLYNZXHZGWIV-CQSZACIVSA-N	1	1	398.301	1.443	20	30		GDEDMO
CCC[N@H+]1CC[C@@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000595193862	531870084	/nfs/dbraw/zinc/87/00/84/531870084.db2.gz	DOGDXMWGTGSILV-CYBMUJFWSA-N	1	1	379.258	1.860	20	30		GDEDMO
Cn1cc[nH+]c1N1CCC(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1	ZINC000332306663	532179006	/nfs/dbraw/zinc/17/90/06/532179006.db2.gz	MWBVGKYLEHRYIM-UHFFFAOYSA-N	1	1	379.873	1.892	20	30		GDEDMO
N#C[C@@H](c1ccccc1)N1CC[NH+](C[C@@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822801521	606847779	/nfs/dbraw/zinc/84/77/79/606847779.db2.gz	KIOXOKYEQMKRLJ-VQTJNVASSA-N	1	1	389.463	1.783	20	30		GDEDMO
N#Cc1ccc([C@H](O)C[N@@H+]2CCO[C@@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826384598	608069731	/nfs/dbraw/zinc/06/97/31/608069731.db2.gz	BPWGDXRBALKGKM-RTBURBONSA-N	1	1	376.420	1.845	20	30		GDEDMO
N#Cc1ccc([C@H](O)C[N@H+]2CCO[C@@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826384598	608069732	/nfs/dbraw/zinc/06/97/32/608069732.db2.gz	BPWGDXRBALKGKM-RTBURBONSA-N	1	1	376.420	1.845	20	30		GDEDMO
C=CCOCCNC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000823925893	609619870	/nfs/dbraw/zinc/61/98/70/609619870.db2.gz	QFQJJCPDKCKVCV-UHFFFAOYSA-N	1	1	385.472	1.287	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000128931263	644732324	/nfs/dbraw/zinc/73/23/24/644732324.db2.gz	MNUPMLSDZHRFMF-UHFFFAOYSA-N	1	1	383.901	1.128	20	30		GDEDMO
CC[NH+]=C(NC[C@@H]1CN2CCN1CC2)N(C)Cc1cc(Br)cn1C	ZINC000261859568	645118151	/nfs/dbraw/zinc/11/81/51/645118151.db2.gz	ZDCQHRYNOXPEFN-MRXNPFEDSA-N	1	1	397.365	1.185	20	30		GDEDMO
COCC[C@@H]1CCCC[N@H+](CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)C1	ZINC000329853908	645332986	/nfs/dbraw/zinc/33/29/86/645332986.db2.gz	VXSYRYMMJASZAE-KBPBESRZSA-N	1	1	375.491	1.183	20	30		GDEDMO
COCC[C@@H]1CCCC[N@@H+](CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)C1	ZINC000329853908	645332992	/nfs/dbraw/zinc/33/29/92/645332992.db2.gz	VXSYRYMMJASZAE-KBPBESRZSA-N	1	1	375.491	1.183	20	30		GDEDMO
CC(C)(C)S(=O)(=O)N1CCC(NC(=O)NCC[NH+]2CCSCC2)CC1	ZINC000330272586	645351205	/nfs/dbraw/zinc/35/12/05/645351205.db2.gz	XTJHOMSTDQKYLY-UHFFFAOYSA-N	1	1	392.591	1.132	20	30		GDEDMO
CN(C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1	ZINC000330487281	645366440	/nfs/dbraw/zinc/36/64/40/645366440.db2.gz	GUVRLXDEGHWRBO-UHFFFAOYSA-N	1	1	384.933	1.858	20	30		GDEDMO
C[C@@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)NCc1ccc(S(C)(=O)=O)s1	ZINC000330962147	645443869	/nfs/dbraw/zinc/44/38/69/645443869.db2.gz	PZXUYYDBPKGOBQ-GFCCVEGCSA-N	1	1	389.543	1.343	20	30		GDEDMO
N#Cc1cccc(C[NH+]2CCC(Nc3ncc(S(N)(=O)=O)s3)CC2)c1	ZINC000593514994	652215052	/nfs/dbraw/zinc/21/50/52/652215052.db2.gz	JNZDXSNEVSUBPX-UHFFFAOYSA-N	1	1	377.495	1.739	20	30		GDEDMO
CCN(C(=O)C(=O)Nc1ccc(Br)c(C#N)c1)[C@H]1CC[N@@H+](C)C1	ZINC000595110641	652393161	/nfs/dbraw/zinc/39/31/61/652393161.db2.gz	OQJLKPKBNJSSEB-ZDUSSCGKSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1ccc(OCC(=O)N2CC(C[NH+]3CCOCC3)C2)cc1Br	ZINC000597684193	652456345	/nfs/dbraw/zinc/45/63/45/652456345.db2.gz	IQDQGQQWEKSXTK-UHFFFAOYSA-N	1	1	394.269	1.490	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)N1CC[C@H]([N@H+]2CC[C@@H](O)C2)C1	ZINC000599941697	652519575	/nfs/dbraw/zinc/51/95/75/652519575.db2.gz	XHTYFRYTWWKZIN-QWHCGFSZSA-N	1	1	394.269	1.367	20	30		GDEDMO
CC[NH+](CC)CCN1c2ccc(Br)cc2C(=NNC(=N)N)C1=O	ZINC000750911132	654863980	/nfs/dbraw/zinc/86/39/80/654863980.db2.gz	ABIPKPMFQUNAID-UHFFFAOYSA-N	1	1	381.278	1.325	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCc1cccc(C[NH+]2CCOCC2)c1	ZINC000787290767	654962700	/nfs/dbraw/zinc/96/27/00/654962700.db2.gz	LMKXHGATUAVHAI-UHFFFAOYSA-N	1	1	396.285	1.160	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H](C)[N@@H+]1CCc2ccccc2C1	ZINC000803879483	654986352	/nfs/dbraw/zinc/98/63/52/654986352.db2.gz	BHPKWCNPUGFUSO-ZDUSSCGKSA-N	1	1	380.286	1.574	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H](C)[N@H+]1CCc2ccccc2C1	ZINC000803879483	654986354	/nfs/dbraw/zinc/98/63/54/654986354.db2.gz	BHPKWCNPUGFUSO-ZDUSSCGKSA-N	1	1	380.286	1.574	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cnc([C@H]2CCCO2)s1	ZINC000755521320	654994287	/nfs/dbraw/zinc/99/42/87/654994287.db2.gz	OWXSDKQJCGXTAA-CQSZACIVSA-N	1	1	383.543	1.515	20	30		GDEDMO
C[C@H]([NH2+]CC(=O)NCCC#N)c1ccc(Br)cc1OCCCO	ZINC000812884894	655222090	/nfs/dbraw/zinc/22/20/90/655222090.db2.gz	DFSQFIZWPGCHLC-LBPRGKRZSA-N	1	1	384.274	1.891	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)N1CCc2ccc(Br)cc21	ZINC000815861356	655306903	/nfs/dbraw/zinc/30/69/03/655306903.db2.gz	DSLLVLSEIWTWQV-UHFFFAOYSA-N	1	1	378.270	1.410	20	30		GDEDMO
N#Cc1ncc(Br)cc1N1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1	ZINC000853454728	655640014	/nfs/dbraw/zinc/64/00/14/655640014.db2.gz	XHXNBXDGQGCYIS-CQSZACIVSA-N	1	1	378.274	1.634	20	30		GDEDMO
C[N@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)CC[C@@H]21	ZINC000874172682	656448097	/nfs/dbraw/zinc/44/80/97/656448097.db2.gz	DCVUWWAYMUXAGU-NHYWBVRUSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[N@H+]1CCC[C@H]2[C@H]1CCN2C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000874366733	656465379	/nfs/dbraw/zinc/46/53/79/656465379.db2.gz	IQQGETKTTIMQAM-CABCVRRESA-N	1	1	391.269	1.954	20	30		GDEDMO
C=C(C)C[C@H](CO)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000891406138	658235905	/nfs/dbraw/zinc/23/59/05/658235905.db2.gz	DCBSRLLCHYCJQF-CQSZACIVSA-N	1	1	398.301	1.893	20	30		GDEDMO
CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)Cc1csc(C#N)c1	ZINC000914030644	660111724	/nfs/dbraw/zinc/11/17/24/660111724.db2.gz	CFKKNZOKBGUOIE-MRXNPFEDSA-N	1	1	384.571	1.797	20	30		GDEDMO
CC[N@@H+]1CCC[C@@H]1CN(CCN(C)C)S(=O)(=O)Cc1csc(C#N)c1	ZINC000914030644	660111725	/nfs/dbraw/zinc/11/17/25/660111725.db2.gz	CFKKNZOKBGUOIE-MRXNPFEDSA-N	1	1	384.571	1.797	20	30		GDEDMO
COc1cc(C#N)nc(N2CCCn3c(=O)cc(C[N@@H+](C)C(C)C)nc3C2)c1	ZINC001164812087	720225069	/nfs/dbraw/zinc/22/50/69/720225069.db2.gz	CWZWQQPFMOGPBB-UHFFFAOYSA-N	1	1	382.468	1.769	20	30		GDEDMO
N#Cc1cc(C#N)c(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1Cl	ZINC001164740113	720693491	/nfs/dbraw/zinc/69/34/91/720693491.db2.gz	QCKYXLVPLHWPSR-LSDHHAIUSA-N	1	1	381.827	1.610	20	30		GDEDMO
Cc1nc(C#N)cnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164748892	720842467	/nfs/dbraw/zinc/84/24/67/720842467.db2.gz	VCCALWXLXJEJDX-QXAKKESOSA-N	1	1	378.484	1.628	20	30		GDEDMO
Cn1cc(CN2CC[C@H]3CN(c4ncc5c(c4C#N)CCC[NH2+]C5)C[C@@H]3C2)cn1	ZINC001164770400	721073653	/nfs/dbraw/zinc/07/36/53/721073653.db2.gz	PXOVWCYXHRKNAW-HKUYNNGSSA-N	1	1	391.523	1.681	20	30		GDEDMO
COc1nc(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)c(F)cc1C#N	ZINC001164877666	721133945	/nfs/dbraw/zinc/13/39/45/721133945.db2.gz	PPURRWIEDWIIAN-IRXDYDNUSA-N	1	1	383.427	1.976	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N1CC[C@H]2C[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573285811	946789388	/nfs/dbraw/zinc/78/93/88/946789388.db2.gz	OAXAPPCUDXAAKI-DHSIGJKJSA-N	1	1	398.442	1.077	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)nc1	ZINC001573287136	946830074	/nfs/dbraw/zinc/83/00/74/946830074.db2.gz	FZLBVMFCFHAGBY-OAHLLOKOSA-N	1	1	391.410	1.386	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)nc1	ZINC001573287136	946830085	/nfs/dbraw/zinc/83/00/85/946830085.db2.gz	FZLBVMFCFHAGBY-OAHLLOKOSA-N	1	1	391.410	1.386	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CCC[C@]2(CCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)C1	ZINC001573294660	946994585	/nfs/dbraw/zinc/99/45/85/946994585.db2.gz	FPSRNLITCXMBFE-KRWDZBQOSA-N	1	1	375.864	1.875	20	30		GDEDMO
C=C(Cl)C[N@H+]1CCC[C@]2(CCN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C2)C1	ZINC001573294660	946994590	/nfs/dbraw/zinc/99/45/90/946994590.db2.gz	FPSRNLITCXMBFE-KRWDZBQOSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H](C[N@@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573566366	947024897	/nfs/dbraw/zinc/02/48/97/947024897.db2.gz	BNHAIDCLVOWBHK-KGLIPLIRSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@@]2(C)C1	ZINC001573569680	947076583	/nfs/dbraw/zinc/07/65/83/947076583.db2.gz	DPYRNPYGLHQRMN-PEELUZDISA-N	1	1	383.431	1.446	20	30		GDEDMO
C=CCC1(C(=O)N[C@@H]2C[N@H+](Cc3ccccc3-c3nn[nH]n3)C[C@@H]2O)CCC1	ZINC001573330593	947435493	/nfs/dbraw/zinc/43/54/93/947435493.db2.gz	ZKCHXWGTBUSWPS-SJORKVTESA-N	1	1	382.468	1.274	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N(C)[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573334917	947467355	/nfs/dbraw/zinc/46/73/55/947467355.db2.gz	JKHQWPXGHMRHLH-QAPCUYQASA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573336327	947506595	/nfs/dbraw/zinc/50/65/95/947506595.db2.gz	MRLRLMRGFGMULX-VIBAHUMZSA-N	1	1	382.468	1.394	20	30		GDEDMO
C=CCOCC[N@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001573349150	947591668	/nfs/dbraw/zinc/59/16/68/947591668.db2.gz	ZIXOFPGOMBYRGR-WMLDXEAASA-N	1	1	385.472	1.324	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@H+](C)Cc1ccc(C#N)cc1F	ZINC001574975515	950030214	/nfs/dbraw/zinc/03/02/14/950030214.db2.gz	IBSHNQXRYIJCNW-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@@H+](C)Cc1ccc(C#N)cc1F	ZINC001574975515	950030238	/nfs/dbraw/zinc/03/02/38/950030238.db2.gz	IBSHNQXRYIJCNW-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@@H+](C)Cc1ccc(F)c(C#N)c1	ZINC001574991379	950396620	/nfs/dbraw/zinc/39/66/20/950396620.db2.gz	KVMWPHYUPRWWPQ-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H]1CCN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC[N@@H+]1Cc1ccccc1	ZINC001576215493	950707093	/nfs/dbraw/zinc/70/70/93/950707093.db2.gz	VTAWSDIIDGTQMN-AWEZNQCLSA-N	1	1	375.440	1.629	20	30		GDEDMO
C[C@H]1CCN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC[N@H+]1Cc1ccccc1	ZINC001576215493	950707105	/nfs/dbraw/zinc/70/71/05/950707105.db2.gz	VTAWSDIIDGTQMN-AWEZNQCLSA-N	1	1	375.440	1.629	20	30		GDEDMO
C[C@H](C[N@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001574771905	950949756	/nfs/dbraw/zinc/94/97/56/950949756.db2.gz	MRHQETATHSGKPI-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@@H+](C)Cc1cc(C#N)ccc1F)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001574771905	950949769	/nfs/dbraw/zinc/94/97/69/950949769.db2.gz	MRHQETATHSGKPI-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[N@@H+](Cc1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1	ZINC001571121074	952515303	/nfs/dbraw/zinc/51/53/03/952515303.db2.gz	VZJNQUCMSDHWHY-MRXNPFEDSA-N	1	1	376.424	1.413	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CC[NH+](CC3CCOCC3)CC2)ccc1Cl	ZINC000172463862	530613514	/nfs/dbraw/zinc/61/35/14/530613514.db2.gz	HLOMSVYFIUVMLC-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C=C(C)C[NH+]1CCC(Nc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)CC1	ZINC000067095819	530772415	/nfs/dbraw/zinc/77/24/15/530772415.db2.gz	WEZQYXOHPRLRKK-UHFFFAOYSA-N	1	1	387.527	1.190	20	30		GDEDMO
C[NH+]=C(NC[C@H]1CN(C)CCN1C)N(C)Cc1ccc(Br)s1	ZINC000262806834	531131773	/nfs/dbraw/zinc/13/17/73/531131773.db2.gz	SJCPULKTNGRQFU-LBPRGKRZSA-N	1	1	388.379	1.764	20	30		GDEDMO
CCN(CCC#N)S(=O)(=O)NC[C@@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000410393763	531285413	/nfs/dbraw/zinc/28/54/13/531285413.db2.gz	YMFORCMAGMHEDS-QGZVFWFLSA-N	1	1	382.555	1.674	20	30		GDEDMO
CCN(CCC#N)S(=O)(=O)NC[C@@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000410393763	531285417	/nfs/dbraw/zinc/28/54/17/531285417.db2.gz	YMFORCMAGMHEDS-QGZVFWFLSA-N	1	1	382.555	1.674	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N2CC[NH+](CC3CC3)CC2)ccc1Br	ZINC000293002168	531394440	/nfs/dbraw/zinc/39/44/40/531394440.db2.gz	GEXHWYHVVDGDAB-UHFFFAOYSA-N	1	1	391.269	1.813	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000293265445	531411786	/nfs/dbraw/zinc/41/17/86/531411786.db2.gz	DQJSPQLPPDNWGX-ZDUSSCGKSA-N	1	1	395.257	1.096	20	30		GDEDMO
C[N@@H+]1CC=C(CNC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1	ZINC000293767195	531442099	/nfs/dbraw/zinc/44/20/99/531442099.db2.gz	PIPLYMLDNDFZLV-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
C[C@](O)(CNC(=O)c1cccc(C#N)c1Br)C[NH+]1CCOCC1	ZINC000450029272	531483946	/nfs/dbraw/zinc/48/39/46/531483946.db2.gz	RIFPYEZOYZNBSE-INIZCTEOSA-N	1	1	382.258	1.134	20	30		GDEDMO
C[C@@](O)(CNC(=O)c1cccc(C#N)c1Br)C[NH+]1CCOCC1	ZINC000450029273	531484013	/nfs/dbraw/zinc/48/40/13/531484013.db2.gz	RIFPYEZOYZNBSE-MRXNPFEDSA-N	1	1	382.258	1.134	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N[C@@H](C(N)=O)c1cccc(Br)c1	ZINC000297027408	531750388	/nfs/dbraw/zinc/75/03/88/531750388.db2.gz	VSXRIKPGSYMLRG-CQSZACIVSA-N	1	1	381.274	1.230	20	30		GDEDMO
C[C@H](CNC(=O)Cc1ccc(Br)cc1C#N)C[NH+]1CCOCC1	ZINC000593482691	531837574	/nfs/dbraw/zinc/83/75/74/531837574.db2.gz	ZCRRZIFPSMCTOR-CYBMUJFWSA-N	1	1	380.286	1.948	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)N1CCC([N@H+]2CC[C@@H](O)C2)CC1	ZINC000598451661	531982410	/nfs/dbraw/zinc/98/24/10/531982410.db2.gz	WNYBSBFIAJAPNE-QGZVFWFLSA-N	1	1	392.297	1.921	20	30		GDEDMO
CC(C)C[N@H+]1CCO[C@@H](CNC(=O)NC2CCC(S(C)(=O)=O)CC2)C1	ZINC000330934589	532134825	/nfs/dbraw/zinc/13/48/25/532134825.db2.gz	JLXXMFKEBRFLMX-PCKAHOCUSA-N	1	1	375.535	1.203	20	30		GDEDMO
Cc1c(NC(=O)C(=O)NC[C@@H]2CC[N@H+](C)C2)ccc(Br)c1C#N	ZINC000425745430	532148828	/nfs/dbraw/zinc/14/88/28/532148828.db2.gz	QGJSMDJLMDWXEI-NSHDSACASA-N	1	1	379.258	1.636	20	30		GDEDMO
C[C@@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000288627995	532300025	/nfs/dbraw/zinc/30/00/25/532300025.db2.gz	DULXUSRVVMHPIZ-MEBBXXQBSA-N	1	1	391.269	1.858	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735432495	598248609	/nfs/dbraw/zinc/24/86/09/598248609.db2.gz	PUOCTSMHUNYPTA-CYBMUJFWSA-N	1	1	399.455	1.110	20	30		GDEDMO
C[C@H](C(=O)N(C)CCC#N)[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735511482	598765787	/nfs/dbraw/zinc/76/57/87/598765787.db2.gz	CWMPJPMWZQLIDX-CQSZACIVSA-N	1	1	383.456	1.470	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](CC)[C@@H](C)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000819701761	606099542	/nfs/dbraw/zinc/09/95/42/606099542.db2.gz	MCIADZSSRBQDGU-INIZCTEOSA-N	1	1	381.484	1.027	20	30		GDEDMO
CC[C@H]1CN(C(=O)NC2CCC(S(C)(=O)=O)CC2)CC[N@H+]1CCOC	ZINC000330966498	645444658	/nfs/dbraw/zinc/44/46/58/645444658.db2.gz	DCSWFPRFDVOYKE-PCKAHOCUSA-N	1	1	375.535	1.299	20	30		GDEDMO
O=C(NC[C@@H]1CCCC[N@@H+]1CCO)c1cncc(I)c1	ZINC000331312858	645497052	/nfs/dbraw/zinc/49/70/52/645497052.db2.gz	IABINUQOSQODOP-ZDUSSCGKSA-N	1	1	389.237	1.838	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@@H]2CCC[N@@H+]2CCCO)cc1Br	ZINC000452345934	647321671	/nfs/dbraw/zinc/32/16/71/647321671.db2.gz	STUXNMRZSXUBGL-AWEZNQCLSA-N	1	1	396.285	1.663	20	30		GDEDMO
N#Cc1ccc(NC(=O)CC[N@@H+]2CCC[C@@H](CS(N)(=O)=O)C2)cc1Cl	ZINC000510636933	648333920	/nfs/dbraw/zinc/33/39/20/648333920.db2.gz	DXDAXUYYWUCGCI-GFCCVEGCSA-N	1	1	384.889	1.541	20	30		GDEDMO
C[C@@H]1CN(C(=O)Cc2ccc(Br)cc2C#N)[C@@H](C)C[N@H+]1CCO	ZINC000593743770	652246370	/nfs/dbraw/zinc/24/63/70/652246370.db2.gz	DTKAKPRJGLYIHK-OLZOCXBDSA-N	1	1	380.286	1.777	20	30		GDEDMO
N#Cc1ccc(NC(=O)NCCC[N@@H+]2CCC[C@H]2C(N)=O)cc1Br	ZINC000599787392	652514672	/nfs/dbraw/zinc/51/46/72/652514672.db2.gz	BZQNKSIGAOPLOJ-AWEZNQCLSA-N	1	1	394.273	1.782	20	30		GDEDMO
N#C[C@@H]1CC[C@H]([NH+]2CCN(c3ncc(I)cn3)CC2)C1	ZINC000602957952	652662067	/nfs/dbraw/zinc/66/20/67/652662067.db2.gz	WENLJPJEDGCPJP-YPMHNXCESA-N	1	1	383.237	1.895	20	30		GDEDMO
C[N@H+]1CCC[C@@H]1C(=O)N1CCN(c2cc(C#N)c(Br)cn2)CC1	ZINC000603312976	652696932	/nfs/dbraw/zinc/69/69/32/652696932.db2.gz	BMOBHCHNYMMHQD-CQSZACIVSA-N	1	1	378.274	1.459	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@H+](CCCOCC)C[C@@H]1C	ZINC000806224752	655061421	/nfs/dbraw/zinc/06/14/21/655061421.db2.gz	SIPHXAWSGQTUDW-JSGCOSHPSA-N	1	1	390.322	1.264	20	30		GDEDMO
Brc1n[nH]c(Br)c1C=NNCCC[NH+]1CCOCC1	ZINC000793053529	655109080	/nfs/dbraw/zinc/10/90/80/655109080.db2.gz	JYJKUBKUJIAKLQ-UHFFFAOYSA-N	1	1	395.099	1.581	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1cccc(Br)c1	ZINC000760570950	655117936	/nfs/dbraw/zinc/11/79/36/655117936.db2.gz	DSEQSUJWWUVBAC-WBVHZDCISA-N	1	1	379.298	1.814	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H](CO)Cc1cccc(Br)c1	ZINC000760570950	655117939	/nfs/dbraw/zinc/11/79/39/655117939.db2.gz	DSEQSUJWWUVBAC-WBVHZDCISA-N	1	1	379.298	1.814	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@@H+]2CC=C(C)CC2)s1	ZINC000821950385	655437724	/nfs/dbraw/zinc/43/77/24/655437724.db2.gz	RMCDESIDWQYTGF-UHFFFAOYSA-N	1	1	383.539	1.523	20	30		GDEDMO
CCS(=O)(CC)=NS(=O)(=O)N(CC[NH+](C)C)Cc1cccc(C#N)c1	ZINC000866646136	655952450	/nfs/dbraw/zinc/95/24/50/655952450.db2.gz	VVPUSFALXMGXNS-UHFFFAOYSA-N	1	1	386.543	1.674	20	30		GDEDMO
CN1CC[NH+](C2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CC2)CC1	ZINC000867817966	656121354	/nfs/dbraw/zinc/12/13/54/656121354.db2.gz	ZAVRIILATUQDEA-UHFFFAOYSA-N	1	1	382.917	1.612	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2cc(Br)cn(C3CC3)c2=O)C1	ZINC000923598034	656574379	/nfs/dbraw/zinc/57/43/79/656574379.db2.gz	ROFQPHWEDDGVIX-CYBMUJFWSA-N	1	1	378.270	1.773	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cc(Br)cn(C3CC3)c2=O)C1	ZINC000923598034	656574381	/nfs/dbraw/zinc/57/43/81/656574381.db2.gz	ROFQPHWEDDGVIX-CYBMUJFWSA-N	1	1	378.270	1.773	20	30		GDEDMO
C[C@@H](C#N)OCC[NH+]1CCN(c2ncc(I)cn2)CC1	ZINC000879205069	656782248	/nfs/dbraw/zinc/78/22/48/656782248.db2.gz	UOXYWLYAMLCDBA-NSHDSACASA-N	1	1	387.225	1.132	20	30		GDEDMO
C#CC[C@@H]1CC[N@H+](CC(=O)NCC(=O)Nc2ccccc2Br)C1	ZINC000886359979	657646306	/nfs/dbraw/zinc/64/63/06/657646306.db2.gz	MVKNVFFCDNUZBB-CYBMUJFWSA-N	1	1	378.270	1.849	20	30		GDEDMO
CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3nc(Cl)c(C#N)s3)C[C@@H]2O)CC[N@H+]1C	ZINC001044666301	657761937	/nfs/dbraw/zinc/76/19/37/657761937.db2.gz	LMEMJICSHLPVHI-QCNOEVLYSA-N	1	1	383.905	1.064	20	30		GDEDMO
C[N@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)Nc2nc(Cl)c(C#N)s2)CC1	ZINC000888416249	657901665	/nfs/dbraw/zinc/90/16/65/657901665.db2.gz	ZBMMYTLXFZNJIG-JTQLQIEISA-N	1	1	382.877	1.438	20	30		GDEDMO
C[C@H](NC(=O)COc1ccc(C#N)c(Br)c1)[C@H]1C[N@@H+](C)CCN1C	ZINC000896532663	658784908	/nfs/dbraw/zinc/78/49/08/658784908.db2.gz	CQBFNPXXMYZXFL-BLLLJJGKSA-N	1	1	395.301	1.450	20	30		GDEDMO
C[N@H+]1C[C@@H]2CN(S(=O)(=O)c3cc(Br)cc(C#N)c3)C[C@]2(C)C1	ZINC000907556215	659783017	/nfs/dbraw/zinc/78/30/17/659783017.db2.gz	ZVXJLEKYZKRGOL-DOMZBBRYSA-N	1	1	384.299	1.893	20	30		GDEDMO
COc1nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cccn4)[N@H+]3C(C)C)C2)ncc1C#N	ZINC001164838416	720521471	/nfs/dbraw/zinc/52/14/71/720521471.db2.gz	QUJMLCKXOPSYEW-CGTJXYLNSA-N	1	1	381.484	1.931	20	30		GDEDMO
COCC[N@H+]1CCO[C@H]2CN(c3nc(C#N)c(C#N)nc3Cl)CC[C@@H]2C1	ZINC001164860786	720855282	/nfs/dbraw/zinc/85/52/82/720855282.db2.gz	WPNHEWPVFVPMAS-DOMZBBRYSA-N	1	1	376.848	1.047	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1C[C@H]2CC[N@@H+](Cc3cnn(C)c3)C[C@@H]2C1	ZINC001164764659	721234418	/nfs/dbraw/zinc/23/44/18/721234418.db2.gz	PJEMMNBOXMAPMZ-HZPDHXFCSA-N	1	1	376.468	1.474	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4nc(Cl)cnc4C#N)C3)O2)CC1	ZINC001164885042	721393509	/nfs/dbraw/zinc/39/35/09/721393509.db2.gz	CDBPNYGLBVEWLM-DNVCBOLYSA-N	1	1	390.919	1.767	20	30		GDEDMO
COc1nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)ncc1C#N	ZINC001164799108	721539954	/nfs/dbraw/zinc/53/99/54/721539954.db2.gz	ASNBZYKDMCUTDW-OKZBNKHCSA-N	1	1	380.452	1.620	20	30		GDEDMO
COc1nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)ncc1C#N	ZINC001164799108	721539957	/nfs/dbraw/zinc/53/99/57/721539957.db2.gz	ASNBZYKDMCUTDW-OKZBNKHCSA-N	1	1	380.452	1.620	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2C[C@@H]3CCN(C(=O)c4c[nH]c(-c5nn[nH]n5)c4)[C@@H]3C2)cc1	ZINC001571288240	945982719	/nfs/dbraw/zinc/98/27/19/945982719.db2.gz	MXRUFJVLANEQBY-MAUKXSAKSA-N	1	1	388.435	1.413	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+]1CC[C@@H](NC(=O)c2c[nH]c(C#N)c2)C1	ZINC001571309582	946448456	/nfs/dbraw/zinc/44/84/56/946448456.db2.gz	DUBXKKUVZOXTBQ-OAHLLOKOSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@H+]1CC[C@@H](NC(=O)c2c[nH]c(C#N)c2)C1	ZINC001571309582	946448463	/nfs/dbraw/zinc/44/84/63/946448463.db2.gz	DUBXKKUVZOXTBQ-OAHLLOKOSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CC[N@H+](CCC(=O)Nc1ccc(-c2nn[nH]n2)c(Cl)c1)C1CSC1	ZINC001573283173	946709581	/nfs/dbraw/zinc/70/95/81/946709581.db2.gz	PSQCIAHLLCPIAV-UHFFFAOYSA-N	1	1	376.873	1.899	20	30		GDEDMO
C#CCC[N@H+]1CCc2ccccc2[C@H]1CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1	ZINC001573283377	946713043	/nfs/dbraw/zinc/71/30/43/946713043.db2.gz	SGZOSJMIWMFNGN-GOSISDBHSA-N	1	1	375.436	1.547	20	30		GDEDMO
C#CCC[N@@H+]1CCC[C@H]([C@@H]2CCCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573283598	946719376	/nfs/dbraw/zinc/71/93/76/946719376.db2.gz	VNNVZHVLYIEUEL-YJBOKZPZSA-N	1	1	381.484	1.925	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N(CC)[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573285685	946784687	/nfs/dbraw/zinc/78/46/87/946784687.db2.gz	LEKHLWQATRYFCX-YJBOKZPZSA-N	1	1	382.468	1.328	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573566977	947036469	/nfs/dbraw/zinc/03/64/69/947036469.db2.gz	IQAWGUHEDPPBPV-BBRMVZONSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573566977	947036483	/nfs/dbraw/zinc/03/64/83/947036483.db2.gz	IQAWGUHEDPPBPV-BBRMVZONSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573567220	947038207	/nfs/dbraw/zinc/03/82/07/947038207.db2.gz	KGUBODATDHDPLK-JLZZUVOBSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@H](C[N@@H+](C)Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573567940	947058992	/nfs/dbraw/zinc/05/89/92/947058992.db2.gz	VDVZHIOJONVWEV-DZGCQCFKSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C[C@@]2(C)C1	ZINC001573570609	947090783	/nfs/dbraw/zinc/09/07/83/947090783.db2.gz	RGKDYGKABFLQDD-CFZJUORYSA-N	1	1	383.431	1.446	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CC[C@H](C[N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573309130	947192276	/nfs/dbraw/zinc/19/22/76/947192276.db2.gz	CXGDNYQTMAYBIH-FOIQADDNSA-N	1	1	384.484	1.474	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@H]1c2ccccc2CCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573583176	947200063	/nfs/dbraw/zinc/20/00/63/947200063.db2.gz	KPZKBAVRAOHXCO-ACJLOTCBSA-N	1	1	388.435	1.641	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@@H]1c2ccccc2CCN1c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573583180	947200523	/nfs/dbraw/zinc/20/05/23/947200523.db2.gz	KPZKBAVRAOHXCO-SCLBCKFNSA-N	1	1	388.435	1.641	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573309578	947203166	/nfs/dbraw/zinc/20/31/66/947203166.db2.gz	KZFZJLOJXNVSFR-YVEFUNNKSA-N	1	1	376.486	1.336	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@@H](C)[N@@H+](CC)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573309816	947210975	/nfs/dbraw/zinc/21/09/75/947210975.db2.gz	OWYQZOLGGRITCB-BFUOFWGJSA-N	1	1	390.463	1.660	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)NC[C@@H]1CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573310207	947219409	/nfs/dbraw/zinc/21/94/09/947219409.db2.gz	UXCCUISLRJIBPK-IFXJQAMLSA-N	1	1	388.447	1.271	20	30		GDEDMO
CC#CCCCC(=O)N[C@@H]1C[N@H+](Cc2cccc(-c3nn[nH]n3)c2)C[C@H]1OC	ZINC001573357903	947654274	/nfs/dbraw/zinc/65/42/74/947654274.db2.gz	BPTOKJZVKDEXOE-QZTJIDSGSA-N	1	1	382.468	1.376	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@@H+]1CC#Cc1ccccc1	ZINC001575891034	949980506	/nfs/dbraw/zinc/98/05/06/949980506.db2.gz	DGXKRQPANDNZRU-WBVHZDCISA-N	1	1	389.463	1.829	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@H+]1CC#Cc1ccccc1	ZINC001575891034	949980521	/nfs/dbraw/zinc/98/05/21/949980521.db2.gz	DGXKRQPANDNZRU-WBVHZDCISA-N	1	1	389.463	1.829	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@H+](C)Cc1ccc(C#N)cc1F	ZINC001574991442	950403256	/nfs/dbraw/zinc/40/32/56/950403256.db2.gz	LSOXPCYEOZCDCL-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@@H+](C)Cc1ccc(C#N)cc1F	ZINC001574991442	950403273	/nfs/dbraw/zinc/40/32/73/950403273.db2.gz	LSOXPCYEOZCDCL-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001575017445	950995465	/nfs/dbraw/zinc/99/54/65/950995465.db2.gz	GKLSRJRETMMWBC-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(OCC(F)(F)F)nc2)CC1	ZINC000182826329	530805314	/nfs/dbraw/zinc/80/53/14/530805314.db2.gz	UGZQMDRWMCFBBZ-UHFFFAOYSA-N	1	1	379.404	1.951	20	30		GDEDMO
CNS(=O)(=O)c1cccc([C@@H](C)[NH2+]CC(=O)Nc2sccc2C#N)c1	ZINC000181932839	530792861	/nfs/dbraw/zinc/79/28/61/530792861.db2.gz	OOYYACJZJDKXID-LLVKDONJSA-N	1	1	378.479	1.817	20	30		GDEDMO
N#CCNC(=O)C[N@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000102823074	530830814	/nfs/dbraw/zinc/83/08/14/530830814.db2.gz	XYWHZWRSTMYZDQ-NSHDSACASA-N	1	1	380.246	1.134	20	30		GDEDMO
N#CCNC(=O)C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1	ZINC000102823074	530830818	/nfs/dbraw/zinc/83/08/18/530830818.db2.gz	XYWHZWRSTMYZDQ-NSHDSACASA-N	1	1	380.246	1.134	20	30		GDEDMO
C[N@@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)[C@@H]1CCN(S(C)(=O)=O)C1	ZINC000292157928	531337636	/nfs/dbraw/zinc/33/76/36/531337636.db2.gz	KQLIRCNNXFZYRG-CQSZACIVSA-N	1	1	384.889	1.506	20	30		GDEDMO
CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)[C@H](C)C1	ZINC000293730266	531440254	/nfs/dbraw/zinc/44/02/54/531440254.db2.gz	OISVDMUJRKZNFY-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)[C@H](C)C1	ZINC000293730266	531440260	/nfs/dbraw/zinc/44/02/60/531440260.db2.gz	OISVDMUJRKZNFY-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)CCNC(=O)c1ccc(Br)cc1	ZINC000293903423	531451759	/nfs/dbraw/zinc/45/17/59/531451759.db2.gz	FKQQEAKSWAPYDT-UHFFFAOYSA-N	1	1	380.286	1.640	20	30		GDEDMO
N#Cc1cccc(C(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)c1Br	ZINC000448873720	531461692	/nfs/dbraw/zinc/46/16/92/531461692.db2.gz	LAQLCRVJFQVAOT-ZDUSSCGKSA-N	1	1	393.285	1.638	20	30		GDEDMO
C[C@@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000294239837	531468126	/nfs/dbraw/zinc/46/81/26/531468126.db2.gz	YGHVWMWWPPLZJG-BMIGLBTASA-N	1	1	391.269	1.858	20	30		GDEDMO
C[C@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000294239840	531468721	/nfs/dbraw/zinc/46/87/21/531468721.db2.gz	YGHVWMWWPPLZJG-BONVTDFDSA-N	1	1	391.269	1.858	20	30		GDEDMO
C[C@H](CC[NH+]1CCOCC1)NC(=O)COc1cccc(Br)c1C#N	ZINC000449852976	531479897	/nfs/dbraw/zinc/47/98/97/531479897.db2.gz	ADBCYNQTVNYWOQ-CYBMUJFWSA-N	1	1	396.285	1.927	20	30		GDEDMO
COCC[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000449881351	531480980	/nfs/dbraw/zinc/48/09/80/531480980.db2.gz	RTAKZTSODCGIFN-UHFFFAOYSA-N	1	1	382.258	1.490	20	30		GDEDMO
C[N@@H+](CCNS(=O)(=O)c1cc(Br)c(C#N)cc1F)C1CC1	ZINC000451112306	531551875	/nfs/dbraw/zinc/55/18/75/531551875.db2.gz	IMQCKZUSNKRUMR-UHFFFAOYSA-N	1	1	376.251	1.832	20	30		GDEDMO
C[NH+]1CCN([C@H](CNS(=O)(=O)CCC(C)(C)C#N)c2cccs2)CC1	ZINC000558428996	531557678	/nfs/dbraw/zinc/55/76/78/531557678.db2.gz	GCCBUHXBEVOQIJ-OAHLLOKOSA-N	1	1	384.571	1.896	20	30		GDEDMO
C[NH+](C)Cc1ccc(NC(=O)C(=O)N2CC[C@@](F)(C#N)C2)cc1Br	ZINC000615635487	531623343	/nfs/dbraw/zinc/62/33/43/531623343.db2.gz	XSXIKZIDGPUDEE-MRXNPFEDSA-N	1	1	397.248	1.913	20	30		GDEDMO
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@H]1CSCC[N@@H+]1Cc1ccccc1	ZINC000282422024	531751791	/nfs/dbraw/zinc/75/17/91/531751791.db2.gz	TZQXNOBTMZXTPK-WBVHZDCISA-N	1	1	382.555	1.530	20	30		GDEDMO
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@H]1CSCC[N@H+]1Cc1ccccc1	ZINC000282422024	531751797	/nfs/dbraw/zinc/75/17/97/531751797.db2.gz	TZQXNOBTMZXTPK-WBVHZDCISA-N	1	1	382.555	1.530	20	30		GDEDMO
N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](C[C@@H]2CCC(=O)N2)CC1	ZINC000593021217	531815077	/nfs/dbraw/zinc/81/50/77/531815077.db2.gz	VMYNDKOKROQJHM-HOTGVXAUSA-N	1	1	377.286	1.910	20	30		GDEDMO
COCCN(CCC#N)S(=O)(=O)N1CC[NH+](CCc2cccs2)CC1	ZINC000282974014	531815364	/nfs/dbraw/zinc/81/53/64/531815364.db2.gz	WWKAXZSSELROBH-UHFFFAOYSA-N	1	1	386.543	1.015	20	30		GDEDMO
COCC[N@@H+](C)CCCNC(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419635348	531946645	/nfs/dbraw/zinc/94/66/45/531946645.db2.gz	DBEFBZFXTKTNKQ-UHFFFAOYSA-N	1	1	397.273	1.344	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCC[C@@](O)(Cn3ccnn3)C2)c(Br)c1	ZINC000284479354	531962184	/nfs/dbraw/zinc/96/21/84/531962184.db2.gz	FJDZXQNBQRJJPQ-INIZCTEOSA-N	1	1	376.258	1.939	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCC[C@@](O)(Cn3ccnn3)C2)c(Br)c1	ZINC000284479354	531962191	/nfs/dbraw/zinc/96/21/91/531962191.db2.gz	FJDZXQNBQRJJPQ-INIZCTEOSA-N	1	1	376.258	1.939	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CCC[N@H+]1C	ZINC000419679885	531954097	/nfs/dbraw/zinc/95/40/97/531954097.db2.gz	QEYNFXUEJDCYSD-CMPLNLGQSA-N	1	1	379.258	1.858	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)C1	ZINC000419685132	531955189	/nfs/dbraw/zinc/95/51/89/531955189.db2.gz	WCSSJAUJJRYWPG-LBPRGKRZSA-N	1	1	395.257	1.096	20	30		GDEDMO
N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@@H]1C(=O)N1CCSCC1	ZINC000377617926	532266160	/nfs/dbraw/zinc/26/61/60/532266160.db2.gz	GMYDHPPWLYYWBD-CQSZACIVSA-N	1	1	378.523	1.988	20	30		GDEDMO
C=C(C)CN(CC)C(=O)[C@H](C)[NH+]1CCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000735399697	598252543	/nfs/dbraw/zinc/25/25/43/598252543.db2.gz	SZCSLEZQUDRSQW-INIZCTEOSA-N	1	1	383.500	1.802	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)[C@H](Oc1ccccc1-c1nn[nH]n1)C(C)C	ZINC000735374148	598295387	/nfs/dbraw/zinc/29/53/87/598295387.db2.gz	DIWSLHXPZVRPPN-MAUKXSAKSA-N	1	1	383.452	1.911	20	30		GDEDMO
C=CC1CC[NH+](CN2C(=O)N[C@@](C)(c3cccc(-c4nn[nH]n4)c3)C2=O)CC1	ZINC000735410203	598698395	/nfs/dbraw/zinc/69/83/95/598698395.db2.gz	XGAIHEXUDLTJRB-IBGZPJMESA-N	1	1	381.440	1.489	20	30		GDEDMO
N#CCCCS(=O)(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000737688009	598710074	/nfs/dbraw/zinc/71/00/74/598710074.db2.gz	YEHPJHQLIKYDMW-UHFFFAOYSA-N	1	1	389.485	1.008	20	30		GDEDMO
N#CCCCS(=O)(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000737688009	598710075	/nfs/dbraw/zinc/71/00/75/598710075.db2.gz	YEHPJHQLIKYDMW-UHFFFAOYSA-N	1	1	389.485	1.008	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)CCCOc1ccc(-c2nn[nH]n2)cc1OC	ZINC000823850497	607924088	/nfs/dbraw/zinc/92/40/88/607924088.db2.gz	PHEVAHNWIUECJI-INIZCTEOSA-N	1	1	399.451	1.675	20	30		GDEDMO
Cc1nsc(N2CC[NH+](C[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)c1C#N	ZINC000567430680	650903861	/nfs/dbraw/zinc/90/38/61/650903861.db2.gz	FUNCBRMSORWIQN-AWEZNQCLSA-N	1	1	383.543	1.117	20	30		GDEDMO
C[C@H](CNC(=O)c1sccc1S(=O)(=O)N(C)C)C[NH+]1CCOCC1	ZINC000330822370	645422834	/nfs/dbraw/zinc/42/28/34/645422834.db2.gz	DWPIJVQNKUPIEO-GFCCVEGCSA-N	1	1	375.516	1.271	20	30		GDEDMO
CC(C)[C@H]1[N@@H+](C)C[C@]12C[C@@H](O)[C@H](NS(=O)(=O)Cc1csc(C#N)c1)C2	ZINC000920274346	660268590	/nfs/dbraw/zinc/26/85/90/660268590.db2.gz	NECNIWXMCGWWLI-VQHPVUNQSA-N	1	1	383.539	1.519	20	30		GDEDMO
N#Cc1cccc(S(=O)(=O)CC[NH2+][C@H]2CCN(CC(F)(F)F)C2=O)c1	ZINC000575174678	651588020	/nfs/dbraw/zinc/58/80/20/651588020.db2.gz	OICXMGOFVLLDHU-ZDUSSCGKSA-N	1	1	375.372	1.085	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1	ZINC000590633493	652136818	/nfs/dbraw/zinc/13/68/18/652136818.db2.gz	VTTNANGPMQZJQJ-HZPDHXFCSA-N	1	1	378.270	1.992	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1	ZINC000590633491	652136832	/nfs/dbraw/zinc/13/68/32/652136832.db2.gz	VTTNANGPMQZJQJ-CVEARBPZSA-N	1	1	378.270	1.992	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC1CC([NH+]2CCOCC2)C1	ZINC000600066495	652525320	/nfs/dbraw/zinc/52/53/20/652525320.db2.gz	JEBJFWKCOCAEDM-UHFFFAOYSA-N	1	1	378.270	1.843	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)COc2ccc(C=O)cc2Br)CC1	ZINC000742606031	654707075	/nfs/dbraw/zinc/70/70/75/654707075.db2.gz	AEDXAUMDNUGFSS-UHFFFAOYSA-N	1	1	379.254	1.808	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=C1COCc2cccc(Cl)c21	ZINC000794470179	655144297	/nfs/dbraw/zinc/14/42/97/655144297.db2.gz	CBIOVAKQFDLEMP-UHFFFAOYSA-N	1	1	382.917	1.761	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)OCCC[NH+]1CCOCC1	ZINC000838246500	655208381	/nfs/dbraw/zinc/20/83/81/655208381.db2.gz	FUEZPYWREHKLEQ-UHFFFAOYSA-N	1	1	383.242	1.965	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1ccccc1S(=O)(=O)C(F)(F)F	ZINC000815083406	655286224	/nfs/dbraw/zinc/28/62/24/655286224.db2.gz	WUOZEJFDPSQSNB-UHFFFAOYSA-N	1	1	398.428	1.214	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccccc1S(=O)(=O)C(F)(F)F	ZINC000815083406	655286227	/nfs/dbraw/zinc/28/62/27/655286227.db2.gz	WUOZEJFDPSQSNB-UHFFFAOYSA-N	1	1	398.428	1.214	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)CN1C(=S)N=NC1c1ccc(Cl)cc1	ZINC000818602814	655377220	/nfs/dbraw/zinc/37/72/20/655377220.db2.gz	HEQQVBOYFJXSOF-UHFFFAOYSA-N	1	1	377.901	1.959	20	30		GDEDMO
C#C[C@H](NC(=O)N1CC[N@@H+](CCO)C[C@H]1C)c1ccc(Br)cc1	ZINC000820610615	655412686	/nfs/dbraw/zinc/41/26/86/655412686.db2.gz	CGXLOZFOSDVMNR-CJNGLKHVSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#C[C@H](NC(=O)N1CC[N@H+](CCO)C[C@H]1C)c1ccc(Br)cc1	ZINC000820610615	655412688	/nfs/dbraw/zinc/41/26/88/655412688.db2.gz	CGXLOZFOSDVMNR-CJNGLKHVSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C[C@@H]1c2cccc(Br)c2NC1=O	ZINC000820688651	655413804	/nfs/dbraw/zinc/41/38/04/655413804.db2.gz	XIXGPAXYBFKQQO-CYBMUJFWSA-N	1	1	378.270	1.946	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000845344384	655427062	/nfs/dbraw/zinc/42/70/62/655427062.db2.gz	VXJIKNQAFBISIA-HOTGVXAUSA-N	1	1	378.270	1.843	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CC[C@H](Oc2cncc(Br)c2)C1	ZINC000854578034	655670091	/nfs/dbraw/zinc/67/00/91/655670091.db2.gz	BRRSUHLLVJXAJM-HOCLYGCPSA-N	1	1	378.270	1.921	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC[C@H](Oc2cncc(Br)c2)C1	ZINC000854578034	655670093	/nfs/dbraw/zinc/67/00/93/655670093.db2.gz	BRRSUHLLVJXAJM-HOCLYGCPSA-N	1	1	378.270	1.921	20	30		GDEDMO
C[N@H+]1CCC[C@H]2[C@H]1CCN2C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000874368047	656465927	/nfs/dbraw/zinc/46/59/27/656465927.db2.gz	MTTRLACMEMFDAC-KGLIPLIRSA-N	1	1	391.269	1.954	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2ccc(Br)cc2-n2cncn2)C1	ZINC000923565511	656571120	/nfs/dbraw/zinc/57/11/20/656571120.db2.gz	DAIUMAZQBXRMNQ-AWEZNQCLSA-N	1	1	388.269	1.857	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(Br)cc2-n2cncn2)C1	ZINC000923565511	656571125	/nfs/dbraw/zinc/57/11/25/656571125.db2.gz	DAIUMAZQBXRMNQ-AWEZNQCLSA-N	1	1	388.269	1.857	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CCNS(=O)(=O)c2ccccc2Cl)C1	ZINC000923598686	656574915	/nfs/dbraw/zinc/57/49/15/656574915.db2.gz	WVVSCMSCJSMZDI-CQSZACIVSA-N	1	1	383.901	1.222	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CCNS(=O)(=O)c2ccccc2Cl)C1	ZINC000923598686	656574917	/nfs/dbraw/zinc/57/49/17/656574917.db2.gz	WVVSCMSCJSMZDI-CQSZACIVSA-N	1	1	383.901	1.222	20	30		GDEDMO
CCOc1cc(C#N)cc(Br)c1OCC(=O)NC[C@H]1CC[N@H+]1C	ZINC000928568519	656916766	/nfs/dbraw/zinc/91/67/66/656916766.db2.gz	HODMMLLHBYPSHQ-GFCCVEGCSA-N	1	1	382.258	1.919	20	30		GDEDMO
COCC[N@@H+](C)CCN1C[C@H](Nc2ncc(C#N)cc2Br)CC1=O	ZINC000882476583	657129521	/nfs/dbraw/zinc/12/95/21/657129521.db2.gz	IXUNTDWEKYRZJX-CYBMUJFWSA-N	1	1	396.289	1.307	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@@H+]1CCn2ncc(I)c2C1	ZINC000933112372	657257049	/nfs/dbraw/zinc/25/70/49/657257049.db2.gz	SHEWUUXTXUGQPZ-UHFFFAOYSA-N	1	1	387.225	1.065	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@H+]1CCn2ncc(I)c2C1	ZINC000933112372	657257053	/nfs/dbraw/zinc/25/70/53/657257053.db2.gz	SHEWUUXTXUGQPZ-UHFFFAOYSA-N	1	1	387.225	1.065	20	30		GDEDMO
C[C@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@@H]1C[N@@H+](C)CCN1C	ZINC000896533971	658785867	/nfs/dbraw/zinc/78/58/67/658785867.db2.gz	QYYSIRMHVPIQKP-LRDDRELGSA-N	1	1	379.302	1.614	20	30		GDEDMO
C[C@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@@H]1CN(C)CC[N@@H+]1C	ZINC000896533971	658785878	/nfs/dbraw/zinc/78/58/78/658785878.db2.gz	QYYSIRMHVPIQKP-LRDDRELGSA-N	1	1	379.302	1.614	20	30		GDEDMO
C[C@H](NC(=O)Cc1ccc(Br)cc1C#N)[C@@H]1CN(C)CC[N@H+]1C	ZINC000896533971	658785882	/nfs/dbraw/zinc/78/58/82/658785882.db2.gz	QYYSIRMHVPIQKP-LRDDRELGSA-N	1	1	379.302	1.614	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1CC[N@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1	ZINC001164737149	720759882	/nfs/dbraw/zinc/75/98/82/720759882.db2.gz	ABCSADXDIWHSJY-JKSUJKDBSA-N	1	1	380.452	1.129	20	30		GDEDMO
Cc1cnc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c(C#N)n1	ZINC001164750408	720842833	/nfs/dbraw/zinc/84/28/33/720842833.db2.gz	XKDDGKJXLFIXLL-ZIFCJYIRSA-N	1	1	378.484	1.628	20	30		GDEDMO
COCC[N@H+]1CCO[C@H]2CN(c3nc(Cl)c(C#N)cc3C#N)CC[C@@H]2C1	ZINC001164856099	720853180	/nfs/dbraw/zinc/85/31/80/720853180.db2.gz	OUCODIYGDBEWSW-CJNGLKHVSA-N	1	1	375.860	1.652	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4ncc(Cl)nc4C#N)C3)O2)CC1	ZINC001164892247	721392385	/nfs/dbraw/zinc/39/23/85/721392385.db2.gz	SJOGYKXRZLPLEK-HNAYVOBHSA-N	1	1	390.919	1.767	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ccc4c(C#N)c[nH]c4n2)CC3)CC1	ZINC001164997113	722234444	/nfs/dbraw/zinc/23/44/44/722234444.db2.gz	KQUAYBMWUITLFJ-UHFFFAOYSA-N	1	1	388.479	1.582	20	30		GDEDMO
CC(C)[C@@H]1CN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC[N@@H+]1Cc1ccccc1	ZINC001571294123	946125179	/nfs/dbraw/zinc/12/51/79/946125179.db2.gz	BEIWUOHJFDOFLC-KRWDZBQOSA-N	1	1	389.467	1.875	20	30		GDEDMO
CC(C)[C@@H]1CN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC[N@H+]1Cc1ccccc1	ZINC001571294123	946125182	/nfs/dbraw/zinc/12/51/82/946125182.db2.gz	BEIWUOHJFDOFLC-KRWDZBQOSA-N	1	1	389.467	1.875	20	30		GDEDMO
C#CCCCCCC(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573283800	946728157	/nfs/dbraw/zinc/72/81/57/946728157.db2.gz	YKCMJAZTLSAREN-RUYXUALKSA-N	1	1	378.480	1.997	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N[C@@H]1CCC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1	ZINC001573286496	946809417	/nfs/dbraw/zinc/80/94/17/946809417.db2.gz	CPNDZZVJABDWDX-CRAIPNDOSA-N	1	1	382.468	1.376	20	30		GDEDMO
C=C(Br)C[N@H+]1CC[C@@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573292694	946937708	/nfs/dbraw/zinc/93/77/08/946937708.db2.gz	ZNCZFDIPECMOFU-JTQLQIEISA-N	1	1	380.250	1.155	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2CC[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@@H]2C1	ZINC001573294617	946992636	/nfs/dbraw/zinc/99/26/36/946992636.db2.gz	DSMIZPOQBIRMQT-IACUBPJLSA-N	1	1	375.864	1.778	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC[N@@H+](Cc1cccc(-c2nn[nH]n2)c1)C1CC1	ZINC001573294678	946995419	/nfs/dbraw/zinc/99/54/19/946995419.db2.gz	IJDGISHJEIWCGL-OALUTQOASA-N	1	1	396.495	1.929	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573567216	947037783	/nfs/dbraw/zinc/03/77/83/947037783.db2.gz	KFBIHZGOMLKRAV-JLZZUVOBSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccccc1-c1nn[nH]n1)C2	ZINC001573568125	947067288	/nfs/dbraw/zinc/06/72/88/947067288.db2.gz	YAAOXMKAQOPJDJ-YWZLYKJASA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1(C)C	ZINC001573574016	947128224	/nfs/dbraw/zinc/12/82/24/947128224.db2.gz	QGVPMCULUCRDGP-WBMJQRKESA-N	1	1	385.447	1.882	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@@]1(C)CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573310029	947216566	/nfs/dbraw/zinc/21/65/66/947216566.db2.gz	RKMJMVPWOAWHGN-RBUKOAKNSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CCC[C@@H]([N@@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573310287	947221045	/nfs/dbraw/zinc/22/10/45/947221045.db2.gz	WBSJWHRUPVOFBI-YLJYHZDGSA-N	1	1	384.484	1.617	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)CC2	ZINC001573585339	947254345	/nfs/dbraw/zinc/25/43/45/947254345.db2.gz	OWAVGLMBYUWDDI-JNAXZKDPSA-N	1	1	379.468	1.887	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@@H+](Cc1ccc(-c3nn[nH]n3)c(F)c1)C2	ZINC001573586932	947297499	/nfs/dbraw/zinc/29/74/99/947297499.db2.gz	UQTXCEPGOJCUIB-PJFSTRORSA-N	1	1	383.431	1.636	20	30		GDEDMO
C=CCOCC(=O)N[C@@H](C)[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573343981	947565753	/nfs/dbraw/zinc/56/57/53/947565753.db2.gz	VLRMATZHNJYDRK-YJBOKZPZSA-N	1	1	384.484	1.786	20	30		GDEDMO
C[C@@H](CN(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1)[NH2+]Cc1cc(F)ccc1C#N	ZINC001574739909	950216505	/nfs/dbraw/zinc/21/65/05/950216505.db2.gz	ZDNTVJDSZBDBQB-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)CC1	ZINC000068444399	530788228	/nfs/dbraw/zinc/78/82/28/530788228.db2.gz	MRMVTMUXLZBQRT-GFCCVEGCSA-N	1	1	398.326	1.796	20	30		GDEDMO
COCCC[N@@H+](C)CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N	ZINC000122234052	530968034	/nfs/dbraw/zinc/96/80/34/530968034.db2.gz	JPHGOYGVOICESS-UHFFFAOYSA-N	1	1	379.404	1.824	20	30		GDEDMO
CNS(=O)(=O)[C@H]1CC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1	ZINC000155845007	531203096	/nfs/dbraw/zinc/20/30/96/531203096.db2.gz	WRTQBZZOAYGRSA-NSHDSACASA-N	1	1	382.511	1.061	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N2CC[N@H+]3CCC[C@@H]3C2)ccc1Br	ZINC000293971245	531455039	/nfs/dbraw/zinc/45/50/39/531455039.db2.gz	AWGLULDNAGKVAI-CYBMUJFWSA-N	1	1	377.242	1.566	20	30		GDEDMO
N#CCNC(=O)C[N@@H+]1CC[C@@H](Cc2cccc(I)c2)C1	ZINC000451191126	531565793	/nfs/dbraw/zinc/56/57/93/531565793.db2.gz	MHAZFCOCGHIIPE-ZDUSSCGKSA-N	1	1	383.233	1.795	20	30		GDEDMO
CC1(C)CN(C(=O)COc2cccc(Br)c2C#N)CC[N@@H+]1CCO	ZINC000590739125	531695987	/nfs/dbraw/zinc/69/59/87/531695987.db2.gz	NBAALASKUQHNDI-UHFFFAOYSA-N	1	1	396.285	1.615	20	30		GDEDMO
CC1(C)CN(C(=O)COc2cccc(Br)c2C#N)CC[N@H+]1CCO	ZINC000590739125	531695992	/nfs/dbraw/zinc/69/59/92/531695992.db2.gz	NBAALASKUQHNDI-UHFFFAOYSA-N	1	1	396.285	1.615	20	30		GDEDMO
C=CCn1c(-c2cc(Br)c[nH]2)nnc1N1CC[N@@H+]2CCOC[C@H]2C1	ZINC000508490182	531777960	/nfs/dbraw/zinc/77/79/60/531777960.db2.gz	BEESHBJORLQRRI-CYBMUJFWSA-N	1	1	393.289	1.743	20	30		GDEDMO
C=CCn1c(-c2cc(Br)c[nH]2)nnc1N1CC[N@H+]2CCOC[C@H]2C1	ZINC000508490182	531777970	/nfs/dbraw/zinc/77/79/70/531777970.db2.gz	BEESHBJORLQRRI-CYBMUJFWSA-N	1	1	393.289	1.743	20	30		GDEDMO
CS(=O)(=O)N1CCC[C@H](NC(=O)NCC[N@@H+]2CCc3sccc3C2)C1	ZINC000328756585	532093023	/nfs/dbraw/zinc/09/30/23/532093023.db2.gz	UIQBGILBBRMSTK-AWEZNQCLSA-N	1	1	386.543	1.034	20	30		GDEDMO
CS(=O)(=O)N1CCC[C@H](NC(=O)NCC[N@H+]2CCc3sccc3C2)C1	ZINC000328756585	532093025	/nfs/dbraw/zinc/09/30/25/532093025.db2.gz	UIQBGILBBRMSTK-AWEZNQCLSA-N	1	1	386.543	1.034	20	30		GDEDMO
Cc1cc(N2CCC(NS(=O)(=O)c3ccc(C#N)s3)CC2)nc(C)[nH+]1	ZINC000373746807	532095043	/nfs/dbraw/zinc/09/50/43/532095043.db2.gz	TVNXRKDORNMOKP-UHFFFAOYSA-N	1	1	377.495	1.974	20	30		GDEDMO
CS[C@H]1CN(CCS(=O)(=O)c2cccc(C#N)c2)C[C@H]1[NH+]1CCCC1	ZINC000331578879	532150923	/nfs/dbraw/zinc/15/09/23/532150923.db2.gz	NBUARICGABPYBK-MSOLQXFVSA-N	1	1	379.551	1.844	20	30		GDEDMO
Cc1c(NC(=O)C(=O)NCC2=CC[N@@H+](C)CC2)ccc(Br)c1C#N	ZINC000425749637	532149151	/nfs/dbraw/zinc/14/91/51/532149151.db2.gz	YJYLJQLBJURLNM-UHFFFAOYSA-N	1	1	391.269	1.946	20	30		GDEDMO
C[N@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@@H]2C1	ZINC000332053646	532161234	/nfs/dbraw/zinc/16/12/34/532161234.db2.gz	NRNRRQBLUSOXTR-SMDDNHRTSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[S@](=O)C[C@@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cn1)c1ccccc1	ZINC000290049785	532335988	/nfs/dbraw/zinc/33/59/88/532335988.db2.gz	VEPRFHFXTQAROJ-GYCJOSAFSA-N	1	1	377.491	1.436	20	30		GDEDMO
Cc1oc(NC(=O)[C@@H](C)N2CCC[N@H+](CC(=O)N(C)C)CC2)c(C#N)c1C	ZINC000075697956	212134506	/nfs/dbraw/zinc/13/45/06/212134506.db2.gz	CUXUKUDTKBFSKO-CQSZACIVSA-N	1	1	375.473	1.191	20	30		GDEDMO
Cc1oc(NC(=O)[C@@H](C)N2CCC[N@@H+](CC(=O)N(C)C)CC2)c(C#N)c1C	ZINC000075697956	212134508	/nfs/dbraw/zinc/13/45/08/212134508.db2.gz	CUXUKUDTKBFSKO-CQSZACIVSA-N	1	1	375.473	1.191	20	30		GDEDMO
C=CC[NH+]1CCC(NC(=O)c2cc(-c3nn[nH]n3)c(SC)[nH]c2=O)CC1	ZINC000735426605	598370581	/nfs/dbraw/zinc/37/05/81/598370581.db2.gz	SSAGPXWZNSYQTE-UHFFFAOYSA-N	1	1	375.458	1.069	20	30		GDEDMO
C[NH+]1CCN(C(=O)CC2CC[NH+]([C@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)CC1	ZINC000737516528	600571185	/nfs/dbraw/zinc/57/11/85/600571185.db2.gz	ZCNUVHNAHHNUMK-FQEVSTJZSA-N	1	1	384.480	1.560	20	30		GDEDMO
C=C(Br)CNC(=O)NCCC[NH+]1CCN(c2ncccn2)CC1	ZINC000069117697	644574614	/nfs/dbraw/zinc/57/46/14/644574614.db2.gz	SUADECWDLQXPGN-UHFFFAOYSA-N	1	1	383.294	1.197	20	30		GDEDMO
CS[C@@H]1CN([C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@H]1[NH+]1CCCC1	ZINC000329506631	645314378	/nfs/dbraw/zinc/31/43/78/645314378.db2.gz	APNDBWFRZPZZCC-KBUPBQIOSA-N	1	1	375.560	1.030	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1cc2c(c(Cl)c1)OCO2	ZINC000917025705	660204194	/nfs/dbraw/zinc/20/41/94/660204194.db2.gz	BWONMIPYTJAXRI-UHFFFAOYSA-N	1	1	384.889	1.589	20	30		GDEDMO
CN(C1CC[NH+](CCC(F)(F)F)CC1)S(=O)(=O)c1ccc(C#N)cn1	ZINC000907240247	659706802	/nfs/dbraw/zinc/70/68/02/659706802.db2.gz	QYYLLRIHSAVVEV-UHFFFAOYSA-N	1	1	376.404	1.991	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cc(Br)cc(C#N)c2)CC1	ZINC000921438450	660300455	/nfs/dbraw/zinc/30/04/55/660300455.db2.gz	BBEPNPDEXDHQQQ-UHFFFAOYSA-N	1	1	382.283	1.697	20	30		GDEDMO
N#Cc1ccc(Br)c(CNCCC[N@@H+]2CCC[C@H](C(N)=O)C2)c1	ZINC000921690681	660323310	/nfs/dbraw/zinc/32/33/10/660323310.db2.gz	PNIJKLQRJLUSBE-AWEZNQCLSA-N	1	1	379.302	1.998	20	30		GDEDMO
C=CCNC(=O)NC(=O)C[NH2+][C@H](CO)c1ccc(Cl)cc1C(F)(F)F	ZINC000483277929	647901470	/nfs/dbraw/zinc/90/14/70/647901470.db2.gz	GTBABXBQWPIAEV-GFCCVEGCSA-N	1	1	379.766	1.994	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[N@H+](C3CC3)C2)cc1Br	ZINC000498753503	648065857	/nfs/dbraw/zinc/06/58/57/648065857.db2.gz	FNCKVWDWQJPFMX-GFCCVEGCSA-N	1	1	377.242	1.612	20	30		GDEDMO
C[N@H+]1CCCN(C(=O)C2CN(c3ccc(Br)cc3C#N)C2)CC1	ZINC000592745942	652200683	/nfs/dbraw/zinc/20/06/83/652200683.db2.gz	MXBQKBOVOATHSL-UHFFFAOYSA-N	1	1	377.286	1.921	20	30		GDEDMO
CC1(C)CN(C(=O)Cc2ccc(Br)cc2C#N)CC[N@H+]1CCO	ZINC000593637397	652229610	/nfs/dbraw/zinc/22/96/10/652229610.db2.gz	UMHXFHVSZWDWCX-UHFFFAOYSA-N	1	1	380.286	1.778	20	30		GDEDMO
C[C@@H]1C[N@@H+](Cc2cc(=O)n3cc(Br)ccc3n2)C[C@H](C)N1CC#N	ZINC000602861883	652650352	/nfs/dbraw/zinc/65/03/52/652650352.db2.gz	MKWJWGIARVPLPT-BETUJISGSA-N	1	1	390.285	1.875	20	30		GDEDMO
C[C@@H]1C[N@H+](Cc2cc(=O)n3cc(Br)ccc3n2)C[C@H](C)N1CC#N	ZINC000602861883	652650355	/nfs/dbraw/zinc/65/03/55/652650355.db2.gz	MKWJWGIARVPLPT-BETUJISGSA-N	1	1	390.285	1.875	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1	ZINC000774824066	654641412	/nfs/dbraw/zinc/64/14/12/654641412.db2.gz	IPCVCZQBJDQSJW-CYBMUJFWSA-N	1	1	384.274	1.948	20	30		GDEDMO
Cn1nc(Br)cc1C[NH2+][C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	ZINC000785520543	654919608	/nfs/dbraw/zinc/91/96/08/654919608.db2.gz	KVCQRDAKQXCCBF-OAHLLOKOSA-N	1	1	388.269	1.945	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](C)C[C@@H](O)c2ccccc2Br)CC1	ZINC000832680312	655044588	/nfs/dbraw/zinc/04/45/88/655044588.db2.gz	PKQUOFSVNNNDDP-QGZVFWFLSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)C[C@@H](O)c2ccccc2Br)CC1	ZINC000832680312	655044590	/nfs/dbraw/zinc/04/45/90/655044590.db2.gz	PKQUOFSVNNNDDP-QGZVFWFLSA-N	1	1	394.313	1.192	20	30		GDEDMO
CC[N@H+]1CCC[C@H]1CNC(=S)N1CCN(c2snc(C)c2C#N)CC1	ZINC000811711861	655203122	/nfs/dbraw/zinc/20/31/22/655203122.db2.gz	XYHSTGMYFBXFEW-AWEZNQCLSA-N	1	1	378.571	1.804	20	30		GDEDMO
COCC(=NNC(=S)NCCC[NH+]1CCOCC1)c1ccc(Cl)cc1	ZINC000814727926	655273951	/nfs/dbraw/zinc/27/39/51/655273951.db2.gz	FJHQPXCEHKTNFO-UHFFFAOYSA-N	1	1	384.933	1.877	20	30		GDEDMO
C#CCNC(=O)CC[N@H+](CCn1ccnc1)Cc1ccc(Br)o1	ZINC000815116614	655288296	/nfs/dbraw/zinc/28/82/96/655288296.db2.gz	WWYCCCOJCJKLIE-UHFFFAOYSA-N	1	1	379.258	1.880	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C[C@H]1c2cccc(Br)c2NC1=O	ZINC000820688652	655413834	/nfs/dbraw/zinc/41/38/34/655413834.db2.gz	XIXGPAXYBFKQQO-ZDUSSCGKSA-N	1	1	378.270	1.946	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc2c(cc1Cl)N(C(C)=O)CC2	ZINC000859171262	655767235	/nfs/dbraw/zinc/76/72/35/655767235.db2.gz	DUQQNICVCZGSSF-UHFFFAOYSA-N	1	1	383.901	1.482	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC[N@H+]1CCCOCC1	ZINC000867662109	656100379	/nfs/dbraw/zinc/10/03/79/656100379.db2.gz	JGHGJUPITADRSE-AWEZNQCLSA-N	1	1	375.897	1.861	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)COc2ccc(C=O)cc2Br)C1	ZINC000923571554	656571195	/nfs/dbraw/zinc/57/11/95/656571195.db2.gz	DVWCJFWULOTURX-CQSZACIVSA-N	1	1	379.254	1.854	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)COc2ccc(C=O)cc2Br)C1	ZINC000923571554	656571199	/nfs/dbraw/zinc/57/11/99/656571199.db2.gz	DVWCJFWULOTURX-CQSZACIVSA-N	1	1	379.254	1.854	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CSc2nnc(-c3cccs3)n2C)C1	ZINC000923586448	656572269	/nfs/dbraw/zinc/57/22/69/656572269.db2.gz	WSGSISAVCHKBHU-ZDUSSCGKSA-N	1	1	375.523	1.850	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CSc2nnc(-c3cccs3)n2C)C1	ZINC000923586448	656572271	/nfs/dbraw/zinc/57/22/71/656572271.db2.gz	WSGSISAVCHKBHU-ZDUSSCGKSA-N	1	1	375.523	1.850	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000923591896	656573361	/nfs/dbraw/zinc/57/33/61/656573361.db2.gz	GVHBIWMZUDHOGR-CQSZACIVSA-N	1	1	383.901	1.418	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000923591896	656573370	/nfs/dbraw/zinc/57/33/70/656573370.db2.gz	GVHBIWMZUDHOGR-CQSZACIVSA-N	1	1	383.901	1.418	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)C1	ZINC000923596930	656574457	/nfs/dbraw/zinc/57/44/57/656574457.db2.gz	KYDBTNFHCIFVAG-OAHLLOKOSA-N	1	1	383.901	1.222	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)C1	ZINC000923596930	656574458	/nfs/dbraw/zinc/57/44/58/656574458.db2.gz	KYDBTNFHCIFVAG-OAHLLOKOSA-N	1	1	383.901	1.222	20	30		GDEDMO
O=C(NCC#CCO)NC1CC[NH+](Cc2ccc(Br)cc2)CC1	ZINC000923775378	656599157	/nfs/dbraw/zinc/59/91/57/656599157.db2.gz	HQPIKRLFLMVELR-UHFFFAOYSA-N	1	1	380.286	1.708	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)Nc2nc3cc(Br)ccn3n2)C1	ZINC000931648575	657116774	/nfs/dbraw/zinc/11/67/74/657116774.db2.gz	PPVGELJOGSMKQR-GFCCVEGCSA-N	1	1	377.246	1.711	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)Nc2nc3cc(Br)ccn3n2)C1	ZINC000931648575	657116779	/nfs/dbraw/zinc/11/67/79/657116779.db2.gz	PPVGELJOGSMKQR-GFCCVEGCSA-N	1	1	377.246	1.711	20	30		GDEDMO
CCOCC[NH+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)CC1	ZINC000883087776	657269169	/nfs/dbraw/zinc/26/91/69/657269169.db2.gz	IGTAAOUOOPVAMU-UHFFFAOYSA-N	1	1	382.262	1.902	20	30		GDEDMO
CN1C(=O)C[C@H]([NH+]2C[C@H]3[C@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1=O	ZINC000899246946	658998712	/nfs/dbraw/zinc/99/87/12/658998712.db2.gz	DAPJBXFOGXNCSP-ACZMJKKPSA-N	1	1	380.235	1.847	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(Br)c(C#N)c2)CC1	ZINC000907416270	659748944	/nfs/dbraw/zinc/74/89/44/659748944.db2.gz	GUHMIODPXWHJPK-UHFFFAOYSA-N	1	1	382.283	1.697	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ccc(Cl)c(C#N)n3)C2)C1	ZINC001164719804	720219487	/nfs/dbraw/zinc/21/94/87/720219487.db2.gz	UOXIVOOHHCQZRV-SFHVURJKSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ccc(Cl)c(C#N)n3)C2)C1	ZINC001164719804	720219492	/nfs/dbraw/zinc/21/94/92/720219492.db2.gz	UOXIVOOHHCQZRV-SFHVURJKSA-N	1	1	377.876	1.271	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4nc(Cl)cnc4C#N)C3)O2)CC1	ZINC001164885044	721393807	/nfs/dbraw/zinc/39/38/07/721393807.db2.gz	CDBPNYGLBVEWLM-KXBFYZLASA-N	1	1	390.919	1.767	20	30		GDEDMO
Cc1cnc(N2CC[C@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)c(C=NO)c1	ZINC001164899423	721426815	/nfs/dbraw/zinc/42/68/15/721426815.db2.gz	YLAMUFFLDPUMBR-FPOVZHCZSA-N	1	1	387.528	1.964	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2CC[C@@H]3[C@@H]2CC[N@@H+]3CCN(C)C)n1	ZINC001164932247	721855850	/nfs/dbraw/zinc/85/58/50/721855850.db2.gz	XSYLASYZEILPJJ-OLZOCXBDSA-N	1	1	384.937	1.875	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2CC[C@@H]3[C@@H]2CC[N@H+]3CCN(C)C)n1	ZINC001164932247	721855853	/nfs/dbraw/zinc/85/58/53/721855853.db2.gz	XSYLASYZEILPJJ-OLZOCXBDSA-N	1	1	384.937	1.875	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ccc(Cl)c(C#N)n2)CC3)CC1	ZINC001164996471	722230199	/nfs/dbraw/zinc/23/01/99/722230199.db2.gz	HXLBOBXBQCDCCR-UHFFFAOYSA-N	1	1	383.887	1.754	20	30		GDEDMO
Cc1cnc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)c(C=NO)c1	ZINC001164997246	722235872	/nfs/dbraw/zinc/23/58/72/722235872.db2.gz	ORPMFERPBQRLHJ-UHFFFAOYSA-N	1	1	381.484	1.345	20	30		GDEDMO
COc1ccc(C#N)cc1C[N@@H+]1CC[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001571309461	946444488	/nfs/dbraw/zinc/44/44/88/946444488.db2.gz	AOJHGYHVYWQZNC-AWEZNQCLSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(C#N)cc1C[N@H+]1CC[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001571309461	946444496	/nfs/dbraw/zinc/44/44/96/946444496.db2.gz	AOJHGYHVYWQZNC-AWEZNQCLSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CC[C@@H](Nc2cccc(F)c2-c2nn[nH]n2)C1	ZINC001573285121	946766748	/nfs/dbraw/zinc/76/67/48/946766748.db2.gz	DHMHKZBLIGIYHX-CJNGLKHVSA-N	1	1	383.431	1.116	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC[C@@H](Nc2cccc(F)c2-c2nn[nH]n2)C1	ZINC001573285121	946766757	/nfs/dbraw/zinc/76/67/57/946766757.db2.gz	DHMHKZBLIGIYHX-CJNGLKHVSA-N	1	1	383.431	1.116	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N(C)[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573285716	946784780	/nfs/dbraw/zinc/78/47/80/946784780.db2.gz	LTQLJSGNGLXKPF-ZFWWWQNUSA-N	1	1	386.431	1.077	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@H]([N@@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573294560	946991669	/nfs/dbraw/zinc/99/16/69/946991669.db2.gz	HUKLGZVOWCXGCF-QYZOEREBSA-N	1	1	396.495	1.881	20	30		GDEDMO
C=C(Cl)C[N@@H+]1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001573294630	946994388	/nfs/dbraw/zinc/99/43/88/946994388.db2.gz	DYYFHFUNGAOALW-QCQGSNGOSA-N	1	1	387.875	1.730	20	30		GDEDMO
C=C(Cl)C[N@@H+]1C[C@@]2(C)CN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C[C@@]2(C)C1	ZINC001573295089	947009829	/nfs/dbraw/zinc/00/98/29/947009829.db2.gz	LZDRZEFVVKHCML-CALCHBBNSA-N	1	1	375.864	1.731	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@]2(C)CN(C(=O)c3ccc(-c4nn[nH]n4)[nH]3)C[C@@]2(C)C1	ZINC001573295089	947009841	/nfs/dbraw/zinc/00/98/41/947009841.db2.gz	LZDRZEFVVKHCML-CALCHBBNSA-N	1	1	375.864	1.731	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567675	947052564	/nfs/dbraw/zinc/05/25/64/947052564.db2.gz	QTNJGPHTFUNXAI-XJKSGUPXSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@]2(C)C[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@]2(C)C1	ZINC001573569888	947078331	/nfs/dbraw/zinc/07/83/31/947078331.db2.gz	HAMBYHCHULWAFX-PJSAGSTRSA-N	1	1	385.497	1.758	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C[C@H]21	ZINC001573571132	947099903	/nfs/dbraw/zinc/09/99/03/947099903.db2.gz	ZJMXURCYSKOZIS-RVSPLBMKSA-N	1	1	383.431	1.588	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CC1(C)C	ZINC001573572421	947113538	/nfs/dbraw/zinc/11/35/38/947113538.db2.gz	HKIQOWFEEWWVLL-LRDDRELGSA-N	1	1	385.447	1.882	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@]12CCC[C@H]1[N@@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)CC2	ZINC001573573495	947122565	/nfs/dbraw/zinc/12/25/65/947122565.db2.gz	OCFUORNWVHGTNO-SMNXXWJPSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@@H](C#N)C(=O)NCC[C@@H]1C[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C[C@H]1C	ZINC001573584229	947215432	/nfs/dbraw/zinc/21/54/32/947215432.db2.gz	RQSAWXTYPZAIQP-GZBFAFLISA-N	1	1	385.447	1.740	20	30		GDEDMO
C=CCCC(=O)NC[C@@H]1C[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CCCO1	ZINC001573327507	947391066	/nfs/dbraw/zinc/39/10/66/947391066.db2.gz	HDNRTTBKKLIWGL-MRXNPFEDSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=CCCOCC(=O)N[C@H]1CC[C@@H](C)[N@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573337608	947518081	/nfs/dbraw/zinc/51/80/81/947518081.db2.gz	ZDDXMVPUXGBNMF-KGLIPLIRSA-N	1	1	390.513	1.990	20	30		GDEDMO
C=CCCOCC(=O)N[C@H](C)C1C[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573337639	947521036	/nfs/dbraw/zinc/52/10/36/947521036.db2.gz	ZQNHDQYTEOTFGM-CYBMUJFWSA-N	1	1	388.447	1.535	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NCCCN(c1cc[nH+]cc1-c1nn[nH]n1)C(C)C	ZINC001573350447	947596497	/nfs/dbraw/zinc/59/64/97/947596497.db2.gz	BLZYUYCDTFAFFO-PBHICJAKSA-N	1	1	385.472	1.574	20	30		GDEDMO
C=CCn1c(-c2ccc(-c3nn[nH]n3)cc2)nnc1N1CC[C@@H]2[C@H](CC[N@@H+]2C)C1	ZINC001342285250	948506981	/nfs/dbraw/zinc/50/69/81/948506981.db2.gz	ZFKNIYSOVNSGAJ-IAGOWNOFSA-N	1	1	391.483	1.842	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)C#CC2CC2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575866415	949407413	/nfs/dbraw/zinc/40/74/13/949407413.db2.gz	GBDHVJVNMMTZJL-FZKQIMNGSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)C#CC2CC2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575866415	949407433	/nfs/dbraw/zinc/40/74/33/949407433.db2.gz	GBDHVJVNMMTZJL-FZKQIMNGSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@]1(NC(=O)c2c[nH]c(C#N)c2)CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001571119824	952495280	/nfs/dbraw/zinc/49/52/80/952495280.db2.gz	GHLHAAJHWZOWBR-IBGZPJMESA-N	1	1	376.424	1.461	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+](C)C[C@@H]1CCN(C(=O)[C@@H](C)C#N)C1	ZINC001571232626	953188562	/nfs/dbraw/zinc/18/85/62/953188562.db2.gz	INKBONINPWNKOP-KBPBESRZSA-N	1	1	383.456	1.315	20	30		GDEDMO
N#C[C@H]1CN(S(=O)(=O)NC[C@@H]2CCC[N@@H+](Cc3cccs3)C2)CCO1	ZINC000409592524	531259501	/nfs/dbraw/zinc/25/95/01/531259501.db2.gz	DIKILTIGFRXPRW-GJZGRUSLSA-N	1	1	384.527	1.019	20	30		GDEDMO
N#CCCOCC[NH+]1CCN(CC(=O)Nc2ccc(Br)cc2)CC1	ZINC000292870868	531385136	/nfs/dbraw/zinc/38/51/36/531385136.db2.gz	SJQSZAWIAZWVCA-UHFFFAOYSA-N	1	1	395.301	1.935	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cc(F)cc(Br)c1F	ZINC000293241075	531410572	/nfs/dbraw/zinc/41/05/72/531410572.db2.gz	CVEHYMJNFUQJIE-UHFFFAOYSA-N	1	1	388.212	1.737	20	30		GDEDMO
N#Cc1cccc(C(=O)NCCC[N@@H+]2CCC[C@H]2C(N)=O)c1Br	ZINC000448933095	531462940	/nfs/dbraw/zinc/46/29/40/531462940.db2.gz	NYNDHPHLPZREHQ-ZDUSSCGKSA-N	1	1	379.258	1.390	20	30		GDEDMO
C[C@H](CC[NH+]1CCOCC1)NC(=O)COc1ccc(C#N)c(Br)c1	ZINC000449859949	531480131	/nfs/dbraw/zinc/48/01/31/531480131.db2.gz	ZJWXVKWJTPUOOK-CYBMUJFWSA-N	1	1	396.285	1.927	20	30		GDEDMO
C#CC[N@@H+](C)CCCN[C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1	ZINC000294974679	531512106	/nfs/dbraw/zinc/51/21/06/531512106.db2.gz	KDVANWVWEZFUHG-GFCCVEGCSA-N	1	1	388.331	1.702	20	30		GDEDMO
C#CC[N@H+](C)CCCN[C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1	ZINC000294974679	531512107	/nfs/dbraw/zinc/51/21/07/531512107.db2.gz	KDVANWVWEZFUHG-GFCCVEGCSA-N	1	1	388.331	1.702	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CCC[N@H+]1C	ZINC000499816806	531650145	/nfs/dbraw/zinc/65/01/45/531650145.db2.gz	NHFZMDTXLZJJBS-HZMBPMFUSA-N	1	1	379.258	1.858	20	30		GDEDMO
N#Cc1ccc(N2CC[NH+](Cc3ccsc3)CC2)c(CS(N)(=O)=O)c1	ZINC000603274016	532085975	/nfs/dbraw/zinc/08/59/75/532085975.db2.gz	MXALVHRJCHYQCF-UHFFFAOYSA-N	1	1	376.507	1.730	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@@H]1CC[N@H+](CCOC)C1	ZINC000286719473	532170851	/nfs/dbraw/zinc/17/08/51/532170851.db2.gz	UZJLLEJOAHEHKJ-CYBMUJFWSA-N	1	1	385.917	1.753	20	30		GDEDMO
C[C@]1(F)C[NH2+]CCN(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000332324868	532180807	/nfs/dbraw/zinc/18/08/07/532180807.db2.gz	LEKNGLAAEYFHOI-HNNXBMFYSA-N	1	1	383.221	1.419	20	30		GDEDMO
C[C@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[N@@H+](C)C1CC1	ZINC000287479444	532217675	/nfs/dbraw/zinc/21/76/75/532217675.db2.gz	FKCLXQMMAUWQJO-SNVBAGLBSA-N	1	1	379.258	1.858	20	30		GDEDMO
C[S@@](=O)C[C@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cn1)c1ccccc1	ZINC000290049792	532335951	/nfs/dbraw/zinc/33/59/51/532335951.db2.gz	VEPRFHFXTQAROJ-UPCLLVRISA-N	1	1	377.491	1.436	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1	ZINC000819742921	607302169	/nfs/dbraw/zinc/30/21/69/607302169.db2.gz	BSPJCJUZUIZREM-YOEHRIQHSA-N	1	1	385.472	1.283	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1	ZINC000819742921	607302170	/nfs/dbraw/zinc/30/21/70/607302170.db2.gz	BSPJCJUZUIZREM-YOEHRIQHSA-N	1	1	385.472	1.283	20	30		GDEDMO
C=C(C)C[NH+]1CCC(NC(=O)c2cc(-c3nn[nH]n3)c(SC)[nH]c2=O)CC1	ZINC000735397689	598370844	/nfs/dbraw/zinc/37/08/44/598370844.db2.gz	CAGMKBNZAJPBHD-UHFFFAOYSA-N	1	1	389.485	1.460	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@@H](C)C[NH+]1CCOCC1	ZINC000735421013	599614356	/nfs/dbraw/zinc/61/43/56/599614356.db2.gz	WRJKSPOYYUTLEK-MRXNPFEDSA-N	1	1	399.499	1.533	20	30		GDEDMO
Cc1cc(C)c2[nH+]cc(-c3nn[nH]n3)c(NCCCc3[nH]nc(N)c3C#N)c2c1	ZINC000822195207	606441914	/nfs/dbraw/zinc/44/19/14/606441914.db2.gz	KCBYUAOONYQZNH-UHFFFAOYSA-N	1	1	388.439	1.675	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)c1c(C)oc(-n2cccc2)c1-c1nn[nH]n1	ZINC000823850233	607923985	/nfs/dbraw/zinc/92/39/85/607923985.db2.gz	LJQYAQOWWONCIO-AWEZNQCLSA-N	1	1	380.408	1.813	20	30		GDEDMO
COc1cc(-c2nn[nH]n2)ccc1C[NH+]1CCN(c2ccc(C#N)cn2)CC1	ZINC000826170353	608357475	/nfs/dbraw/zinc/35/74/75/608357475.db2.gz	XINJCRHELNCHHM-UHFFFAOYSA-N	1	1	376.424	1.464	20	30		GDEDMO
N#CCC(=O)N1CC[NH+](CCC(=O)Nc2cccc(Br)c2)CC1	ZINC000565163307	650782982	/nfs/dbraw/zinc/78/29/82/650782982.db2.gz	KPYMEPOABYTTBO-UHFFFAOYSA-N	1	1	379.258	1.836	20	30		GDEDMO
O=C(NCC1([NH+]2CCSCC2)CCCCC1)N1CCCS(=O)(=O)CC1	ZINC000329189238	645301784	/nfs/dbraw/zinc/30/17/84/645301784.db2.gz	POCLDIUPVDWHDK-UHFFFAOYSA-N	1	1	389.587	1.773	20	30		GDEDMO
O=C(NC[C@H]1CCCCS1(=O)=O)NCC1([NH+]2CCSCC2)CCCC1	ZINC000329656968	645318896	/nfs/dbraw/zinc/31/88/96/645318896.db2.gz	MZSLEQMHFLZXIV-OAHLLOKOSA-N	1	1	389.587	1.819	20	30		GDEDMO
CC(C)OCC[NH+]1CCC(NC(=O)N2CCS(=O)(=O)C(C)(C)C2)CC1	ZINC000329769534	645328273	/nfs/dbraw/zinc/32/82/73/645328273.db2.gz	HVFXEEPQYOCAAQ-UHFFFAOYSA-N	1	1	375.535	1.299	20	30		GDEDMO
C[C@@H]1CN(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C[C@@H](C)S1(=O)=O	ZINC000329841603	645332304	/nfs/dbraw/zinc/33/23/04/645332304.db2.gz	WTZCFSKMBXHHOU-HUUCEWRRSA-N	1	1	389.587	1.769	20	30		GDEDMO
C[C@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)NCc1ccc(S(C)(=O)=O)s1	ZINC000330962148	645444020	/nfs/dbraw/zinc/44/40/20/645444020.db2.gz	PZXUYYDBPKGOBQ-LBPRGKRZSA-N	1	1	389.543	1.343	20	30		GDEDMO
C[C@@H]1[C@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000500723181	648116319	/nfs/dbraw/zinc/11/63/19/648116319.db2.gz	UQVLWKGQVANAQN-WDEREUQCSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000500723181	648116324	/nfs/dbraw/zinc/11/63/24/648116324.db2.gz	UQVLWKGQVANAQN-WDEREUQCSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@H]1[C@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000500723180	648116508	/nfs/dbraw/zinc/11/65/08/648116508.db2.gz	UQVLWKGQVANAQN-QWRGUYRKSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@H]1[C@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000500723180	648116512	/nfs/dbraw/zinc/11/65/12/648116512.db2.gz	UQVLWKGQVANAQN-QWRGUYRKSA-N	1	1	379.258	1.810	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@H]2C[N@H+]3CCN2CCC3)cc1Br	ZINC000597626134	652455299	/nfs/dbraw/zinc/45/52/99/652455299.db2.gz	NSSKTJVQQVGQRI-AWEZNQCLSA-N	1	1	393.285	1.206	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@@H]1C[N@H+]2CCN1CCC2	ZINC000597624536	652455343	/nfs/dbraw/zinc/45/53/43/652455343.db2.gz	CMXVFZMKHHJLBM-MRXNPFEDSA-N	1	1	377.286	1.369	20	30		GDEDMO
COCC[N@@H+](C)CCN1C[C@@H](Nc2cc(C#N)c(Br)cn2)CC1=O	ZINC000603396994	652710328	/nfs/dbraw/zinc/71/03/28/652710328.db2.gz	MXOBMMVFFVDXFS-ZDUSSCGKSA-N	1	1	396.289	1.307	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000804278357	654991760	/nfs/dbraw/zinc/99/17/60/654991760.db2.gz	VQDYTMZSTRIPPB-OAHLLOKOSA-N	1	1	380.286	1.650	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1	ZINC000756545449	655021992	/nfs/dbraw/zinc/02/19/92/655021992.db2.gz	XUSADPHLLWSMTP-HNNXBMFYSA-N	1	1	384.885	1.649	20	30		GDEDMO
C#C[C@H](NC(=O)NC[C@H]1C[N@H+](C)CCN1C)c1ccc(Br)cc1	ZINC000836296336	655138702	/nfs/dbraw/zinc/13/87/02/655138702.db2.gz	BTUOWUXTJICUPK-HOTGVXAUSA-N	1	1	379.302	1.668	20	30		GDEDMO
CCC(=NNC1=[NH+][C@@H]2CCCC[C@H]2N1)c1ccc(Cl)c(S(N)(=O)=O)c1	ZINC000794523283	655145694	/nfs/dbraw/zinc/14/56/94/655145694.db2.gz	GWHPLXOTCUMSPY-ZIAGYGMSSA-N	1	1	383.905	1.962	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)C1CN(C(=O)c2cccc(Cl)c2)C1	ZINC000815083080	655286267	/nfs/dbraw/zinc/28/62/67/655286267.db2.gz	OINQSGBGUBJIOZ-UHFFFAOYSA-N	1	1	383.901	1.039	20	30		GDEDMO
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000799285990	655287648	/nfs/dbraw/zinc/28/76/48/655287648.db2.gz	FAVWCSXNUMQPPJ-CQSZACIVSA-N	1	1	396.285	1.340	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)C(=O)N1CCc2c1cccc2Br	ZINC000817390798	655351138	/nfs/dbraw/zinc/35/11/38/655351138.db2.gz	UUZGHXOPXDVFAD-UHFFFAOYSA-N	1	1	378.270	1.410	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)Cn1cnc2ccc(Br)cc2c1=O	ZINC000818593390	655376945	/nfs/dbraw/zinc/37/69/45/655376945.db2.gz	XMBXJBSPZFYENH-UHFFFAOYSA-N	1	1	391.269	1.230	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](C[C@H](C)O)CC1	ZINC000865190353	655914268	/nfs/dbraw/zinc/91/42/68/655914268.db2.gz	ROILNWHPWAOVBY-KBPBESRZSA-N	1	1	375.897	1.547	20	30		GDEDMO
C[N@H+]1CCC[C@@H]2[C@@H]1CCN2C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000874368048	656465967	/nfs/dbraw/zinc/46/59/67/656465967.db2.gz	MTTRLACMEMFDAC-UONOGXRCSA-N	1	1	391.269	1.954	20	30		GDEDMO
C[N@H+]1CCC[C@@H]2[C@H]1CCN2C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000874369874	656465979	/nfs/dbraw/zinc/46/59/79/656465979.db2.gz	WBUXLEGWKAZMOU-HUUCEWRRSA-N	1	1	391.269	1.954	20	30		GDEDMO
Cn1nnnc1CC[N@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932945275	657232575	/nfs/dbraw/zinc/23/25/75/657232575.db2.gz	UNZOICGCVVMZOE-KNVOCYPGSA-N	1	1	379.255	1.855	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@H](CS(N)(=O)=O)C1	ZINC000933701304	657299492	/nfs/dbraw/zinc/29/94/92/657299492.db2.gz	YCPXWNYZZTWVKE-ILXRZTDVSA-N	1	1	385.555	1.508	20	30		GDEDMO
N#Cc1c(NC(=O)CC[N@H+]2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)sc2c1CCC2	ZINC000933722883	657301791	/nfs/dbraw/zinc/30/17/91/657301791.db2.gz	GNBYTMMCUDZLKP-TXEJJXNPSA-N	1	1	379.507	1.413	20	30		GDEDMO
N#Cc1c(NC(=O)CC[N@@H+]2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)sc2c1CCC2	ZINC000933722883	657301798	/nfs/dbraw/zinc/30/17/98/657301798.db2.gz	GNBYTMMCUDZLKP-TXEJJXNPSA-N	1	1	379.507	1.413	20	30		GDEDMO
CC[N@@H+]1CC[C@H]1CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C	ZINC000891307777	658218273	/nfs/dbraw/zinc/21/82/73/658218273.db2.gz	FUZLRKGBVNUBOC-NSHDSACASA-N	1	1	379.258	1.778	20	30		GDEDMO
CC[N@H+]1CC[C@H]1CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C	ZINC000891307777	658218276	/nfs/dbraw/zinc/21/82/76/658218276.db2.gz	FUZLRKGBVNUBOC-NSHDSACASA-N	1	1	379.258	1.778	20	30		GDEDMO
O=C1[C@@H]([NH2+]Cc2ccc(Br)cc2N2CCOCC2)CCCN1O	ZINC000895159294	658672263	/nfs/dbraw/zinc/67/22/63/658672263.db2.gz	DKNLYOCEYVWRCK-AWEZNQCLSA-N	1	1	384.274	1.756	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3cc(Cl)cc(C#N)n3)C2)C1	ZINC001164718961	720239240	/nfs/dbraw/zinc/23/92/40/720239240.db2.gz	IZJRRNUNGGPQMA-SFHVURJKSA-N	1	1	377.876	1.271	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3cc(Cl)cc(C#N)n3)C2)C1	ZINC001164718961	720239248	/nfs/dbraw/zinc/23/92/48/720239248.db2.gz	IZJRRNUNGGPQMA-SFHVURJKSA-N	1	1	377.876	1.271	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc1C#N	ZINC001164736799	720697101	/nfs/dbraw/zinc/69/71/01/720697101.db2.gz	BIVPGXMFZJJFRW-NEPJUHHUSA-N	1	1	382.815	1.005	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc1C#N	ZINC001164736799	720697104	/nfs/dbraw/zinc/69/71/04/720697104.db2.gz	BIVPGXMFZJJFRW-NEPJUHHUSA-N	1	1	382.815	1.005	20	30		GDEDMO
N#CCc1cncc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1	ZINC001164744465	720842482	/nfs/dbraw/zinc/84/24/82/720842482.db2.gz	KDWLEVANGVXLTP-NZSAHSFTSA-N	1	1	378.484	1.514	20	30		GDEDMO
Cn1cc(CN2CC[C@H]3CN(c4ncc5c(c4C#N)CCC[NH2+]C5)C[C@H]3C2)cn1	ZINC001164770420	721073309	/nfs/dbraw/zinc/07/33/09/721073309.db2.gz	PXOVWCYXHRKNAW-PKOBYXMFSA-N	1	1	391.523	1.681	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C1)CCOC2	ZINC001164875289	721171879	/nfs/dbraw/zinc/17/18/79/721171879.db2.gz	KTDXGVFOHQGTDF-WOJBJXKFSA-N	1	1	391.475	1.901	20	30		GDEDMO
CC[C@@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC[N@@H+]1Cc1ccccc1C#N	ZINC001571299076	946238605	/nfs/dbraw/zinc/23/86/05/946238605.db2.gz	NKPZNDXOTBYHMC-MAUKXSAKSA-N	1	1	390.451	1.849	20	30		GDEDMO
CC[C@@H]1[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC[N@H+]1Cc1ccccc1C#N	ZINC001571299076	946238616	/nfs/dbraw/zinc/23/86/16/946238616.db2.gz	NKPZNDXOTBYHMC-MAUKXSAKSA-N	1	1	390.451	1.849	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N1C[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@@]2(C)C1	ZINC001573285862	946789422	/nfs/dbraw/zinc/78/94/22/946789422.db2.gz	PNEQVXBSLBUMAH-FPDPHYFHSA-N	1	1	394.479	1.185	20	30		GDEDMO
C#Cc1ccc(C(=O)NCCC[N@H+](C)Cc2ccccc2-c2nn[nH]n2)nc1	ZINC001573288633	946874579	/nfs/dbraw/zinc/87/45/79/946874579.db2.gz	SGFXELXBOVGGHR-UHFFFAOYSA-N	1	1	375.436	1.495	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@H]2CC[C@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@H]2C1	ZINC001573294618	946992778	/nfs/dbraw/zinc/99/27/78/946992778.db2.gz	DSMIZPOQBIRMQT-UBHSHLNASA-N	1	1	375.864	1.778	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)C1	ZINC001573566904	947031382	/nfs/dbraw/zinc/03/13/82/947031382.db2.gz	HHYFSNMJGXYWFT-SCLBCKFNSA-N	1	1	385.497	1.902	20	30		GDEDMO
C=CC(C)(C)CC(=O)N[C@@H]1C[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C[C@@H]1O	ZINC001573305145	947149810	/nfs/dbraw/zinc/14/98/10/947149810.db2.gz	AWZJGRAUANKUPD-CVEARBPZSA-N	1	1	388.447	1.269	20	30		GDEDMO
C=CC(C)(C)CC(=O)N[C@@H]1C[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C[C@@H]1O	ZINC001573305145	947149813	/nfs/dbraw/zinc/14/98/13/947149813.db2.gz	AWZJGRAUANKUPD-CVEARBPZSA-N	1	1	388.447	1.269	20	30		GDEDMO
C=C[C@@](C)(CC)C(=O)N(C)C[C@@H](O)C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573306572	947171824	/nfs/dbraw/zinc/17/18/24/947171824.db2.gz	LKONWHWLHXCSTB-PXNSSMCTSA-N	1	1	386.500	1.720	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573309911	947212358	/nfs/dbraw/zinc/21/23/58/947212358.db2.gz	PRMPFUIASDHTKJ-SCLBCKFNSA-N	1	1	390.513	1.678	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@@H]1CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573310209	947219178	/nfs/dbraw/zinc/21/91/78/947219178.db2.gz	UXCCUISLRJIBPK-LIRRHRJNSA-N	1	1	388.447	1.271	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N1CCC[C@@H]([N@@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573310285	947220734	/nfs/dbraw/zinc/22/07/34/947220734.db2.gz	WBSJWHRUPVOFBI-XLIONFOSSA-N	1	1	384.484	1.617	20	30		GDEDMO
C=C[C@@H](CC)CC(=O)NC[C@@]1(C)CN(c2cc[nH+]cc2-c2nn[nH]n2)CCO1	ZINC001573314958	947240013	/nfs/dbraw/zinc/24/00/13/947240013.db2.gz	INTMFBPZLVEPOS-LIRRHRJNSA-N	1	1	385.472	1.576	20	30		GDEDMO
C=CCCC(=O)N1CCN(C2C[NH+](Cc3cccc(-c4nn[nH]n4)c3)C2)CC1	ZINC001573329513	947421323	/nfs/dbraw/zinc/42/13/23/947421323.db2.gz	KNUNLNXOQGNWAU-UHFFFAOYSA-N	1	1	381.484	1.161	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573335597	947482147	/nfs/dbraw/zinc/48/21/47/947482147.db2.gz	AZETZSJLCQAMRL-UKRRQHHQSA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573335597	947482156	/nfs/dbraw/zinc/48/21/56/947482156.db2.gz	AZETZSJLCQAMRL-UKRRQHHQSA-N	1	1	388.447	1.678	20	30		GDEDMO
C=CCCOCC(=O)N[C@H]1CC[C@@H](C)[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573337383	947516352	/nfs/dbraw/zinc/51/63/52/947516352.db2.gz	WSYHQZQXAGNZDE-QAPCUYQASA-N	1	1	384.484	1.929	20	30		GDEDMO
C=CCOCC(=O)NC[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573343240	947554587	/nfs/dbraw/zinc/55/45/87/947554587.db2.gz	LFERJVCSWRDZQQ-AWEZNQCLSA-N	1	1	388.447	1.537	20	30		GDEDMO
C=CCOCC(=O)N[C@H](C)[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573343980	947566864	/nfs/dbraw/zinc/56/68/64/947566864.db2.gz	VLRMATZHNJYDRK-QAPCUYQASA-N	1	1	384.484	1.786	20	30		GDEDMO
C[C@@]1(NC(=O)c2c[nH]c(C#N)c2)CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001571119827	952495381	/nfs/dbraw/zinc/49/53/81/952495381.db2.gz	GHLHAAJHWZOWBR-LJQANCHMSA-N	1	1	376.424	1.461	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@@H]2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)c[nH]1	ZINC001571209768	953067058	/nfs/dbraw/zinc/06/70/58/953067058.db2.gz	DDAHNYWXIWJKMX-GFCCVEGCSA-N	1	1	382.453	1.522	20	30		GDEDMO
N#Cc1cc(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)c[nH]1	ZINC001571209768	953067059	/nfs/dbraw/zinc/06/70/59/953067059.db2.gz	DDAHNYWXIWJKMX-GFCCVEGCSA-N	1	1	382.453	1.522	20	30		GDEDMO
C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N(C)Cc1cc(Br)cn1C	ZINC000261778164	531098754	/nfs/dbraw/zinc/09/87/54/531098754.db2.gz	OWFUZUDXLYHNQI-OAHLLOKOSA-N	1	1	385.354	1.041	20	30		GDEDMO
Cc1[nH+]ccn1CCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000292908079	531388016	/nfs/dbraw/zinc/38/80/16/531388016.db2.gz	ALEDZIQRJMEPBO-UHFFFAOYSA-N	1	1	390.241	1.971	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(OC)c(Br)c1	ZINC000293275784	531412696	/nfs/dbraw/zinc/41/26/96/531412696.db2.gz	FWAWGOIMQSKZSY-UHFFFAOYSA-N	1	1	382.258	1.468	20	30		GDEDMO
COc1ccc(Br)c(-c2nnn(C[C@@H](O)C[N@H+](C)CCC#N)n2)c1	ZINC000414141576	531432796	/nfs/dbraw/zinc/43/27/96/531432796.db2.gz	RFVWDCHFWIYEAA-NSHDSACASA-N	1	1	395.261	1.318	20	30		GDEDMO
COc1ccc(Br)c(-c2nnn(C[C@@H](O)C[N@@H+](C)CCC#N)n2)c1	ZINC000414141576	531432804	/nfs/dbraw/zinc/43/28/04/531432804.db2.gz	RFVWDCHFWIYEAA-NSHDSACASA-N	1	1	395.261	1.318	20	30		GDEDMO
CN(C)c1[nH+]cc(CNC(=O)Cc2ccc(Br)cc2C#N)n1C	ZINC000593464414	531835240	/nfs/dbraw/zinc/83/52/40/531835240.db2.gz	COTODLDRHJFNKO-UHFFFAOYSA-N	1	1	376.258	1.979	20	30		GDEDMO
N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](CCn2cncn2)CC1	ZINC000272697466	532110984	/nfs/dbraw/zinc/11/09/84/532110984.db2.gz	VLKHDLZGNKICEH-INIZCTEOSA-N	1	1	375.274	1.923	20	30		GDEDMO
CS[C@@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1[NH+]1CCCC1	ZINC000331517941	532147528	/nfs/dbraw/zinc/14/75/28/532147528.db2.gz	JBWJAOTYANFOQZ-QZTJIDSGSA-N	1	1	379.551	1.844	20	30		GDEDMO
C[NH+](C)CCN(C(=O)CSc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000427732262	532189289	/nfs/dbraw/zinc/18/92/89/532189289.db2.gz	VEZWCYUEFKMZKE-OAHLLOKOSA-N	1	1	381.523	1.228	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](CO)c1ccc(Br)c(F)c1	ZINC000429018209	532221767	/nfs/dbraw/zinc/22/17/67/532221767.db2.gz	HQFUBEKIMBRTKR-RNCFNFMXSA-N	1	1	388.237	1.612	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(-c3nn[nH]n3)c(Cl)c2)CC1	ZINC000735428299	598369413	/nfs/dbraw/zinc/36/94/13/598369413.db2.gz	KYENMMJGZQJGMR-UHFFFAOYSA-N	1	1	382.877	1.449	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H]1CCC[N@@H+]1CCOC	ZINC000735418121	598731803	/nfs/dbraw/zinc/73/18/03/598731803.db2.gz	BDHDKXNVIBPBNE-GOSISDBHSA-N	1	1	399.499	1.675	20	30		GDEDMO
C=C(C)COCCNC(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000819723101	606799264	/nfs/dbraw/zinc/79/92/64/606799264.db2.gz	YQZNUCTVSTWRQS-UHFFFAOYSA-N	1	1	399.499	1.677	20	30		GDEDMO
N#Cc1c(F)cccc1N1CC[NH+](C[C@@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822818832	606853195	/nfs/dbraw/zinc/85/31/95/606853195.db2.gz	HCLWHDDAQINMCI-LJQANCHMSA-N	1	1	393.426	1.733	20	30		GDEDMO
N#Cc1ccc(CN2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@H](O)C2)cc1	ZINC000826385154	607958851	/nfs/dbraw/zinc/95/88/51/607958851.db2.gz	ZOESTKVWQFHNBW-HXUWFJFHSA-N	1	1	389.463	1.417	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCN(Cc3ccc(-c4nn[nH]n4)cc3)C[C@H](O)C2)cc1	ZINC000826385154	607958852	/nfs/dbraw/zinc/95/88/52/607958852.db2.gz	ZOESTKVWQFHNBW-HXUWFJFHSA-N	1	1	389.463	1.417	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCN(Cc3ccc(-c4nn[nH]n4)cc3)C[C@H](O)C2)cc1	ZINC000826385154	607958853	/nfs/dbraw/zinc/95/88/53/607958853.db2.gz	ZOESTKVWQFHNBW-HXUWFJFHSA-N	1	1	389.463	1.417	20	30		GDEDMO
C[C@@H](C#N)Oc1ccc(C[NH+]2CCN(c3ncccc3-c3nn[nH]n3)CC2)cc1	ZINC000824035254	608508697	/nfs/dbraw/zinc/50/86/97/608508697.db2.gz	VCUBEGQOHZZFHG-HNNXBMFYSA-N	1	1	390.451	1.875	20	30		GDEDMO
N#Cc1ccc(C[NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)s1	ZINC000538612281	650315605	/nfs/dbraw/zinc/31/56/05/650315605.db2.gz	LGFGQTBUBRWAQG-UHFFFAOYSA-N	1	1	383.520	1.992	20	30		GDEDMO
CNC(=O)NC(=O)C[NH+]1CCC(C(=O)Nc2cccc(Br)c2)CC1	ZINC000330438174	645358783	/nfs/dbraw/zinc/35/87/83/645358783.db2.gz	ZHUVRWFVULRYFW-UHFFFAOYSA-N	1	1	397.273	1.760	20	30		GDEDMO
CN(C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000330486186	645365770	/nfs/dbraw/zinc/36/57/70/645365770.db2.gz	DERPPSOWWVAKQY-UHFFFAOYSA-N	1	1	384.933	1.858	20	30		GDEDMO
CCOCCC[N@H+]1CC[C@H](NC(=O)N2CCS(=O)(=O)C[C@@H]2C)[C@H](C)C1	ZINC000330810038	645420890	/nfs/dbraw/zinc/42/08/90/645420890.db2.gz	JHYADJSMWOGOST-PMPSAXMXSA-N	1	1	375.535	1.156	20	30		GDEDMO
CCN(CC)c1ncc(C=NNC(=S)NCCC[NH+]2CCOCC2)s1	ZINC000916311494	660191129	/nfs/dbraw/zinc/19/11/29/660191129.db2.gz	LHIUEWIQYRIUEL-UHFFFAOYSA-N	1	1	384.575	1.510	20	30		GDEDMO
C[N@@H+](CCn1cc(Br)cn1)C[C@H](O)COc1ccccc1C#N	ZINC000599423012	652496332	/nfs/dbraw/zinc/49/63/32/652496332.db2.gz	ZIDHWVITYLUEJU-HNNXBMFYSA-N	1	1	379.258	1.889	20	30		GDEDMO
N#Cc1cc(N[C@@H]2CCC[N@@H+](CCN3CCOCC3)C2)ncc1Br	ZINC000603422862	652714715	/nfs/dbraw/zinc/71/47/15/652714715.db2.gz	KBFYOYVVBAEBSJ-OAHLLOKOSA-N	1	1	394.317	1.924	20	30		GDEDMO
C=CCS(=O)(=O)CCNC(=S)NC1CC[NH+](Cc2ccccc2)CC1	ZINC000782889621	654848056	/nfs/dbraw/zinc/84/80/56/654848056.db2.gz	CWERILXYJXAUAI-UHFFFAOYSA-N	1	1	381.567	1.716	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	ZINC000729810080	654917664	/nfs/dbraw/zinc/91/76/64/654917664.db2.gz	SKHFWYWCMNAZMB-ZDUSSCGKSA-N	1	1	384.885	1.845	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	ZINC000729810080	654917666	/nfs/dbraw/zinc/91/76/66/654917666.db2.gz	SKHFWYWCMNAZMB-ZDUSSCGKSA-N	1	1	384.885	1.845	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H](CC)[N@H+]1CCc2ccccc2C1	ZINC000787630644	654969165	/nfs/dbraw/zinc/96/91/65/654969165.db2.gz	CCABVUHUATVCIN-INIZCTEOSA-N	1	1	394.313	1.964	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1C[C@H](C)[N@H+](Cc2ccccc2)C1	ZINC000807749142	655089063	/nfs/dbraw/zinc/08/90/63/655089063.db2.gz	QYGXZHDHFUOPPH-DZGCQCFKSA-N	1	1	380.286	1.790	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1ccc(F)c(Br)c1	ZINC000837067704	655165082	/nfs/dbraw/zinc/16/50/82/655165082.db2.gz	YNDYIISRUPOHLB-YOEHRIQHSA-N	1	1	397.288	1.953	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1ccc(F)c(Br)c1	ZINC000837067704	655165084	/nfs/dbraw/zinc/16/50/84/655165084.db2.gz	YNDYIISRUPOHLB-YOEHRIQHSA-N	1	1	397.288	1.953	20	30		GDEDMO
C#CCNC(=O)C[NH2+][C@@H](CO)c1ccc(Br)cc1C(F)(F)F	ZINC000796575135	655214665	/nfs/dbraw/zinc/21/46/65/655214665.db2.gz	VJXGAJMZTKRBJB-LBPRGKRZSA-N	1	1	379.176	1.840	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@H](CO)Cc1ccc(Br)cc1	ZINC000838623438	655221168	/nfs/dbraw/zinc/22/11/68/655221168.db2.gz	BPKJMXPDKRKCFV-MRXNPFEDSA-N	1	1	396.329	1.854	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CCC[N@@H+]2CCC)s1	ZINC000822903023	655453319	/nfs/dbraw/zinc/45/33/19/655453319.db2.gz	HKEWWUKRLKUZFA-AWEZNQCLSA-N	1	1	385.555	1.746	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@H]2C[N@H+]3CCC[C@H]3CO2)cc1Br	ZINC000825517160	655490284	/nfs/dbraw/zinc/49/02/84/655490284.db2.gz	NYIKWBYDNMPUBY-ZFWWWQNUSA-N	1	1	394.269	1.679	20	30		GDEDMO
N#Cc1sccc1N1CC[NH+](CCc2ccc(S(N)(=O)=O)cc2)CC1	ZINC000852342059	655612894	/nfs/dbraw/zinc/61/28/94/655612894.db2.gz	DSBDDRFPCPQQHN-UHFFFAOYSA-N	1	1	376.507	1.632	20	30		GDEDMO
CC(C)(O)C[N@H+]1CC[C@H](NC(=O)Cc2ccc(Br)cc2C#N)C1	ZINC000869776715	656206983	/nfs/dbraw/zinc/20/69/83/656206983.db2.gz	SMLMFGSEZFEGBK-HNNXBMFYSA-N	1	1	380.286	1.825	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CN(C)C(=O)c2ccc(Br)s2)C1	ZINC000923586021	656572530	/nfs/dbraw/zinc/57/25/30/656572530.db2.gz	OKNXDDMYMPYIGS-LBPRGKRZSA-N	1	1	398.326	1.796	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CN(C)C(=O)c2ccc(Br)s2)C1	ZINC000923586021	656572538	/nfs/dbraw/zinc/57/25/38/656572538.db2.gz	OKNXDDMYMPYIGS-LBPRGKRZSA-N	1	1	398.326	1.796	20	30		GDEDMO
CS(=O)(=O)NCC[NH+]1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932942745	657232133	/nfs/dbraw/zinc/23/21/33/657232133.db2.gz	FMCCLPYBRDZLCR-BQBZGAKWSA-N	1	1	390.296	1.638	20	30		GDEDMO
N#Cc1nc(NC(=O)N2CC[C@@H](C[NH+]3CCOCC3)C2)ccc1Br	ZINC000883092703	657269661	/nfs/dbraw/zinc/26/96/61/657269661.db2.gz	WQSOEAWPPVOUFZ-LBPRGKRZSA-N	1	1	394.273	1.902	20	30		GDEDMO
O=[N+]([O-])c1cc(Cl)ccc1C=NNC(=S)NCCC[NH+]1CCOCC1	ZINC000901138826	659196050	/nfs/dbraw/zinc/19/60/50/659196050.db2.gz	LQNBQRPAAMEJOR-UHFFFAOYSA-N	1	1	385.877	1.769	20	30		GDEDMO
C=C(Br)C[NH2+][C@@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C[C@@H]1n1ccnn1	ZINC001070280076	677680311	/nfs/dbraw/zinc/68/03/11/677680311.db2.gz	FDVQAYUNQLANHK-ZSAUSMIDSA-N	1	1	396.289	1.096	20	30		GDEDMO
COC(=O)c1cc(C#N)cnc1N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1	ZINC001164880417	721178857	/nfs/dbraw/zinc/17/88/57/721178857.db2.gz	WKHMYHYKMMAIMQ-ZWKOTPCHSA-N	1	1	393.447	1.615	20	30		GDEDMO
COc1ccnc(N2CC[C@@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)c1C#N	ZINC001164883651	721402881	/nfs/dbraw/zinc/40/28/81/721402881.db2.gz	BPTRAUNFXPRLRT-DYESRHJHSA-N	1	1	385.512	1.727	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2[nH]ccc4ncc(C#N)c2-4)CC3)CC1	ZINC001165002180	722236708	/nfs/dbraw/zinc/23/67/08/722236708.db2.gz	QAYPXCCLRDCLRY-UHFFFAOYSA-N	1	1	388.479	1.582	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N1CCC[C@@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573285741	946786866	/nfs/dbraw/zinc/78/68/66/946786866.db2.gz	MPQDARQBCWAMOX-MAUKXSAKSA-N	1	1	382.468	1.328	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@H]2[C@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573294632	946995725	/nfs/dbraw/zinc/99/57/25/946995725.db2.gz	DYYFHFUNGAOALW-ZWUHOBOKSA-N	1	1	387.875	1.730	20	30		GDEDMO
C=C(Cl)C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](CNC(=O)c1ccc(-c3nn[nH]n3)[nH]1)C2	ZINC001573295353	947013860	/nfs/dbraw/zinc/01/38/60/947013860.db2.gz	PKLMFQVDYRWUTK-CLLJXQQHSA-N	1	1	375.864	1.920	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)CC1	ZINC001573566281	947021444	/nfs/dbraw/zinc/02/14/44/947021444.db2.gz	AKHBYTRNPUYNSB-ZDUSSCGKSA-N	1	1	385.497	1.902	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573568217	947071884	/nfs/dbraw/zinc/07/18/84/947071884.db2.gz	ZIPJMIFLTTVSEP-XJKSGUPXSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573568217	947071894	/nfs/dbraw/zinc/07/18/94/947071894.db2.gz	ZIPJMIFLTTVSEP-XJKSGUPXSA-N	1	1	385.447	1.978	20	30		GDEDMO
C=C[C@](C)(CC)C(=O)N(C)C[C@@H](O)C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573306569	947171996	/nfs/dbraw/zinc/17/19/96/947171996.db2.gz	LKONWHWLHXCSTB-FXAWDEMLSA-N	1	1	386.500	1.720	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)s1)CC2	ZINC001573585251	947248487	/nfs/dbraw/zinc/24/84/87/947248487.db2.gz	MHPSHNXVYIGNHS-CDHAZOANSA-N	1	1	385.497	1.949	20	30		GDEDMO
C=CCCCCC[N@H+]1CCCO[C@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573334539	947456774	/nfs/dbraw/zinc/45/67/74/947456774.db2.gz	FKGDSWAJYYDGFL-MRXNPFEDSA-N	1	1	387.488	1.762	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2Cc1ccccc1-c1nn[nH]n1	ZINC001573335613	947483573	/nfs/dbraw/zinc/48/35/73/947483573.db2.gz	BJNOFLFWIRBNHO-PVAVHDDUSA-N	1	1	382.468	1.633	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N1C[C@@H]2C[C@H]1C[N@H+]2Cc1ccccc1-c1nn[nH]n1	ZINC001573335613	947483581	/nfs/dbraw/zinc/48/35/81/947483581.db2.gz	BJNOFLFWIRBNHO-PVAVHDDUSA-N	1	1	382.468	1.633	20	30		GDEDMO
C=CCCOCC(=O)N(C)[C@@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573335889	947491832	/nfs/dbraw/zinc/49/18/32/947491832.db2.gz	FUIFBIHHNQMAKX-MRXNPFEDSA-N	1	1	388.447	1.631	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001574983794	950243613	/nfs/dbraw/zinc/24/36/13/950243613.db2.gz	RYLXWEXXRZUNBH-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCC[N@@H+](CCO)CC1	ZINC000158718615	530535418	/nfs/dbraw/zinc/53/54/18/530535418.db2.gz	XRZOOGVZOJNTTO-UHFFFAOYSA-N	1	1	377.388	1.266	20	30		GDEDMO
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCC[N@H+](CCO)CC1	ZINC000158718615	530535422	/nfs/dbraw/zinc/53/54/22/530535422.db2.gz	XRZOOGVZOJNTTO-UHFFFAOYSA-N	1	1	377.388	1.266	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH+]1CCC(S(=O)(=O)NC)CC1	ZINC000264698596	531197698	/nfs/dbraw/zinc/19/76/98/531197698.db2.gz	GZVITVCSUGEABP-CQSZACIVSA-N	1	1	385.555	1.665	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@H](C)[NH+]1CCC(S(=O)(=O)NC)CC1	ZINC000264698592	531197709	/nfs/dbraw/zinc/19/77/09/531197709.db2.gz	GZVITVCSUGEABP-AWEZNQCLSA-N	1	1	385.555	1.665	20	30		GDEDMO
C[NH+]1CCN(C(=O)CCNC(=O)c2cccc(C#N)c2Br)CC1	ZINC000448973665	531463727	/nfs/dbraw/zinc/46/37/27/531463727.db2.gz	DJUFWSUINZHTEJ-UHFFFAOYSA-N	1	1	379.258	1.215	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(Br)cc1C#N)CN1CC[NH+](C)CC1	ZINC000294936101	531507715	/nfs/dbraw/zinc/50/77/15/531507715.db2.gz	LZPZEURKBPPDEN-CYBMUJFWSA-N	1	1	379.302	1.934	20	30		GDEDMO
C[NH+]1CCN([C@@H](CNS(=O)(=O)CCC(C)(C)C#N)c2cccs2)CC1	ZINC000558428995	531558338	/nfs/dbraw/zinc/55/83/38/531558338.db2.gz	GCCBUHXBEVOQIJ-HNNXBMFYSA-N	1	1	384.571	1.896	20	30		GDEDMO
Cc1[nH+]ccn1CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000555905820	531584893	/nfs/dbraw/zinc/58/48/93/531584893.db2.gz	PWSRNXIFFFTBML-UHFFFAOYSA-N	1	1	376.214	1.581	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1	ZINC000282390749	531747171	/nfs/dbraw/zinc/74/71/71/531747171.db2.gz	RMGCAJSYMSTJGE-LBPRGKRZSA-N	1	1	377.388	1.576	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1	ZINC000282390749	531747182	/nfs/dbraw/zinc/74/71/82/531747182.db2.gz	RMGCAJSYMSTJGE-LBPRGKRZSA-N	1	1	377.388	1.576	20	30		GDEDMO
Cc1cc(N[C@H](C)CC[S@](C)=O)c(C#N)c(N[C@H](C)CC[S@@](C)=O)[nH+]1	ZINC000596141984	531910428	/nfs/dbraw/zinc/91/04/28/531910428.db2.gz	NUVZDYHWHFCQSY-VDONXOAGSA-N	1	1	384.571	2.400	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)C1	ZINC000419685129	531955226	/nfs/dbraw/zinc/95/52/26/531955226.db2.gz	WCSSJAUJJRYWPG-GFCCVEGCSA-N	1	1	395.257	1.096	20	30		GDEDMO
C=CCS(=O)(=O)CCNC(=O)NC[C@@H]1CCC[N@H+](Cc2cccs2)C1	ZINC000272802769	532115579	/nfs/dbraw/zinc/11/55/79/532115579.db2.gz	DZPAFRIYYKPDLZ-HNNXBMFYSA-N	1	1	385.555	1.860	20	30		GDEDMO
C=CCS(=O)(=O)CCNC(=O)NC[C@@H]1CCC[N@@H+](Cc2cccs2)C1	ZINC000272802769	532115581	/nfs/dbraw/zinc/11/55/81/532115581.db2.gz	DZPAFRIYYKPDLZ-HNNXBMFYSA-N	1	1	385.555	1.860	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N2CC[N@H+]3CCC[C@H]3C2)c1Br	ZINC000332556849	532195072	/nfs/dbraw/zinc/19/50/72/532195072.db2.gz	NOBCSPGHJXNSGV-LBPRGKRZSA-N	1	1	377.242	1.566	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)CCC)cc2)CC1	ZINC000288466822	532291387	/nfs/dbraw/zinc/29/13/87/532291387.db2.gz	WMDZYYITNPNGCX-UHFFFAOYSA-N	1	1	386.539	1.799	20	30		GDEDMO
Cc1oc(NC(=O)[C@H](C)N2CCC[N@H+](CC(=O)N(C)C)CC2)c(C#N)c1C	ZINC000075697960	212134652	/nfs/dbraw/zinc/13/46/52/212134652.db2.gz	CUXUKUDTKBFSKO-AWEZNQCLSA-N	1	1	375.473	1.191	20	30		GDEDMO
Cc1oc(NC(=O)[C@H](C)N2CCC[N@@H+](CC(=O)N(C)C)CC2)c(C#N)c1C	ZINC000075697960	212134654	/nfs/dbraw/zinc/13/46/54/212134654.db2.gz	CUXUKUDTKBFSKO-AWEZNQCLSA-N	1	1	375.473	1.191	20	30		GDEDMO
N#Cc1ccc([C@@H](O)C[N@@H+]2CCO[C@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826384596	608069851	/nfs/dbraw/zinc/06/98/51/608069851.db2.gz	BPWGDXRBALKGKM-OALUTQOASA-N	1	1	376.420	1.845	20	30		GDEDMO
N#Cc1ccc([C@@H](O)C[N@H+]2CCO[C@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826384596	608069852	/nfs/dbraw/zinc/06/98/52/608069852.db2.gz	BPWGDXRBALKGKM-OALUTQOASA-N	1	1	376.420	1.845	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)Cc2cc(-c3nn[nH]n3)ccc2F)CC1	ZINC000823919663	608330687	/nfs/dbraw/zinc/33/06/87/608330687.db2.gz	MJUZNULVRHXUDH-UHFFFAOYSA-N	1	1	380.449	1.076	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC=C(c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000823925100	608461286	/nfs/dbraw/zinc/46/12/86/608461286.db2.gz	DKRUJJQNZGBZPK-ZDUSSCGKSA-N	1	1	381.440	1.356	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC=C(c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000823925100	608461287	/nfs/dbraw/zinc/46/12/87/608461287.db2.gz	DKRUJJQNZGBZPK-ZDUSSCGKSA-N	1	1	381.440	1.356	20	30		GDEDMO
CC(C)C[N@H+]1CCO[C@@H](CNC(=O)c2sccc2S(=O)(=O)N(C)C)C1	ZINC000330710335	645400429	/nfs/dbraw/zinc/40/04/29/645400429.db2.gz	OZCSMRZYMJYDFD-ZDUSSCGKSA-N	1	1	389.543	1.660	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1c(Cl)nc2sccn12	ZINC000916311425	660191119	/nfs/dbraw/zinc/19/11/19/660191119.db2.gz	JGEIWIPWHNMHED-UHFFFAOYSA-N	1	1	386.934	1.570	20	30		GDEDMO
C=CC[C@H](CO)NC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000455897128	647391585	/nfs/dbraw/zinc/39/15/85/647391585.db2.gz	LKZFJTKMFVOQKU-CYBMUJFWSA-N	1	1	398.305	1.654	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)Cc1ccc(Br)cc1C#N	ZINC000593743771	652246251	/nfs/dbraw/zinc/24/62/51/652246251.db2.gz	DTKAKPRJGLYIHK-QWHCGFSZSA-N	1	1	380.286	1.777	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@@H](Oc2cncc(Br)c2)C1	ZINC000602881926	652651938	/nfs/dbraw/zinc/65/19/38/652651938.db2.gz	MRGPNOAEJYTLBK-WCQYABFASA-N	1	1	397.273	1.698	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@@H](Oc2cncc(Br)c2)C1	ZINC000602881926	652651941	/nfs/dbraw/zinc/65/19/41/652651941.db2.gz	MRGPNOAEJYTLBK-WCQYABFASA-N	1	1	397.273	1.698	20	30		GDEDMO
C#CCNC(=O)C1CC[NH+](Cn2c(=O)oc3cc(Br)ccc32)CC1	ZINC000747796057	654791627	/nfs/dbraw/zinc/79/16/27/654791627.db2.gz	LLNXZGACYXERKF-UHFFFAOYSA-N	1	1	392.253	1.776	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)CCc2ccc(Br)cc2)CC1	ZINC000748817349	654814507	/nfs/dbraw/zinc/81/45/07/654814507.db2.gz	NRUAEZCQRCJUJO-UHFFFAOYSA-N	1	1	378.314	1.701	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	ZINC000730096097	654925207	/nfs/dbraw/zinc/92/52/07/654925207.db2.gz	CKQWQAIGPSWCRP-HNNXBMFYSA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	ZINC000730096097	654925210	/nfs/dbraw/zinc/92/52/10/654925210.db2.gz	CKQWQAIGPSWCRP-HNNXBMFYSA-N	1	1	381.523	1.115	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@H+](CCCOCC)C[C@H]1C	ZINC000806224753	655061468	/nfs/dbraw/zinc/06/14/68/655061468.db2.gz	SIPHXAWSGQTUDW-OCCSQVGLSA-N	1	1	390.322	1.264	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)Cc1cc(OC)ccc1Br	ZINC000815083063	655286272	/nfs/dbraw/zinc/28/62/72/655286272.db2.gz	NVKVEIDZYATCFV-UHFFFAOYSA-N	1	1	389.315	1.832	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@H+](C)C[C@H]2C)s1	ZINC000820231775	655405492	/nfs/dbraw/zinc/40/54/92/655405492.db2.gz	HVVKKXKBCGPZRW-UKRRQHHQSA-N	1	1	385.555	1.554	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000845344382	655427014	/nfs/dbraw/zinc/42/70/14/655427014.db2.gz	VXJIKNQAFBISIA-CVEARBPZSA-N	1	1	378.270	1.843	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[C@@H]2CCC[N@H+](C)C2)s1	ZINC000823533353	655464561	/nfs/dbraw/zinc/46/45/61/655464561.db2.gz	LWKNZTPJLNNVHO-AWEZNQCLSA-N	1	1	385.555	1.603	20	30		GDEDMO
C[N@H+]1CCC[C@@H]2[C@H]1CCN2C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000874366735	656465494	/nfs/dbraw/zinc/46/54/94/656465494.db2.gz	IQQGETKTTIMQAM-HUUCEWRRSA-N	1	1	391.269	1.954	20	30		GDEDMO
C[N@H+]1CCC[C@@H]2[C@H]1CCN2C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000874368049	656465813	/nfs/dbraw/zinc/46/58/13/656465813.db2.gz	MTTRLACMEMFDAC-ZIAGYGMSSA-N	1	1	391.269	1.954	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CCCC[N@@H+]2CC)s1	ZINC000874455591	656470987	/nfs/dbraw/zinc/47/09/87/656470987.db2.gz	LWFNRERFNLJTPC-CQSZACIVSA-N	1	1	385.555	1.746	20	30		GDEDMO
FC1(F)[C@H]2CN(CCN3CC[NH2+]CC3)C[C@@H]2C(F)(F)C(F)(F)C1(F)F	ZINC000923530364	656563619	/nfs/dbraw/zinc/56/36/19/656563619.db2.gz	DJEJLHAWOHJIEW-UWVGGRQHSA-N	1	1	381.311	1.994	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2ccc(I)c(O)c2)C1	ZINC000923565653	656571071	/nfs/dbraw/zinc/57/10/71/656571071.db2.gz	KDCRVAVIRMGVMM-GFCCVEGCSA-N	1	1	384.217	1.824	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(I)c(O)c2)C1	ZINC000923565653	656571076	/nfs/dbraw/zinc/57/10/76/656571076.db2.gz	KDCRVAVIRMGVMM-GFCCVEGCSA-N	1	1	384.217	1.824	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000923591895	656573439	/nfs/dbraw/zinc/57/34/39/656573439.db2.gz	GVHBIWMZUDHOGR-AWEZNQCLSA-N	1	1	383.901	1.418	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000923591895	656573445	/nfs/dbraw/zinc/57/34/45/656573445.db2.gz	GVHBIWMZUDHOGR-AWEZNQCLSA-N	1	1	383.901	1.418	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CCNS(=O)(=O)c2ccccc2Cl)C1	ZINC000923598685	656574965	/nfs/dbraw/zinc/57/49/65/656574965.db2.gz	WVVSCMSCJSMZDI-AWEZNQCLSA-N	1	1	383.901	1.222	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CCNS(=O)(=O)c2ccccc2Cl)C1	ZINC000923598685	656574966	/nfs/dbraw/zinc/57/49/66/656574966.db2.gz	WVVSCMSCJSMZDI-AWEZNQCLSA-N	1	1	383.901	1.222	20	30		GDEDMO
O=C(NCC#CCO)NC1CC[NH+](Cc2cccc(Br)c2)CC1	ZINC000923763622	656598742	/nfs/dbraw/zinc/59/87/42/656598742.db2.gz	OHFJBTQZHRIBIF-UHFFFAOYSA-N	1	1	380.286	1.708	20	30		GDEDMO
CS(=O)(=O)N1CC(C[NH+]2CCN([C@@H](C#N)c3cccc(Cl)c3)CC2)C1	ZINC000930280637	657011829	/nfs/dbraw/zinc/01/18/29/657011829.db2.gz	ZFRLESMBLLPCNP-KRWDZBQOSA-N	1	1	382.917	1.414	20	30		GDEDMO
C[N@H+]1CCC[C@H]1C(=O)N1CCN(c2ncc(C#N)cc2Br)CC1	ZINC000882102732	657043112	/nfs/dbraw/zinc/04/31/12/657043112.db2.gz	QXTKEHWKTCXPEZ-AWEZNQCLSA-N	1	1	378.274	1.459	20	30		GDEDMO
Cn1ncc(I)c1C[NH2+]CCNc1ccc(C#N)cn1	ZINC000897395540	658849158	/nfs/dbraw/zinc/84/91/58/658849158.db2.gz	GVAMWFJIJNRPBM-UHFFFAOYSA-N	1	1	382.209	1.493	20	30		GDEDMO
CN1C(=O)C[C@H]([N@@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1=O	ZINC000899246953	658998612	/nfs/dbraw/zinc/99/86/12/658998612.db2.gz	DAPJBXFOGXNCSP-XVMARJQXSA-N	1	1	380.235	1.847	20	30		GDEDMO
CN1C(=O)C[C@H]([N@H+]2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1=O	ZINC000899246953	658998616	/nfs/dbraw/zinc/99/86/16/658998616.db2.gz	DAPJBXFOGXNCSP-XVMARJQXSA-N	1	1	380.235	1.847	20	30		GDEDMO
COCC[C@@H]1C[NH2+]CCN1S(=O)(=O)c1cccc(Br)c1C#N	ZINC000903576179	659347508	/nfs/dbraw/zinc/34/75/08/659347508.db2.gz	OHXARCFMQNMRGM-LLVKDONJSA-N	1	1	388.287	1.320	20	30		GDEDMO
C[NH+]1CCC(C#N)(NC(=O)c2nscc2I)CC1	ZINC000906603220	659560228	/nfs/dbraw/zinc/56/02/28/659560228.db2.gz	JMIMAVJHQBUJRA-UHFFFAOYSA-N	1	1	376.223	1.465	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)N2CC[C@@H]([NH+]3CC=CC3)C2)ccc1Br	ZINC000906991444	659637191	/nfs/dbraw/zinc/63/71/91/659637191.db2.gz	MXUCXLUVXUDDDS-CYBMUJFWSA-N	1	1	382.283	1.956	20	30		GDEDMO
CCOC(=O)c1cc(C)nc(N2CCC3(CCC[N@H+]3CC(=O)NC)CC2)c1C#N	ZINC001164684429	719709198	/nfs/dbraw/zinc/70/91/98/719709198.db2.gz	PPESHJQEWUAUDK-UHFFFAOYSA-N	1	1	399.495	1.619	20	30		GDEDMO
N#Cc1cnc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c(C#N)c1	ZINC001164744990	720820158	/nfs/dbraw/zinc/82/01/58/720820158.db2.gz	VTVAREWTGHTBGP-XUVXKRRUSA-N	1	1	388.479	1.796	20	30		GDEDMO
COCC[N@H+]1CCO[C@H]2CN(c3nc(SC)nc(Cl)c3C#N)CC[C@H]2C1	ZINC001164851647	720831780	/nfs/dbraw/zinc/83/17/80/720831780.db2.gz	XYTSDRKQMQDTIU-JSGCOSHPSA-N	1	1	397.932	1.897	20	30		GDEDMO
COc1cc(N2CC[C@@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)ncc1C#N	ZINC001164894675	721381664	/nfs/dbraw/zinc/38/16/64/721381664.db2.gz	ZXKYFCWKLSOHJL-WIYYLYMNSA-N	1	1	385.512	1.727	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4ncc5c(C#N)c[nH]c5n4)C3)O2)CC1	ZINC001164896131	721427223	/nfs/dbraw/zinc/42/72/23/721427223.db2.gz	QPCSAWLTKQTTFQ-LAUBAEHRSA-N	1	1	395.511	1.595	20	30		GDEDMO
N#Cc1ncc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)nc1C#N	ZINC001164972663	722145689	/nfs/dbraw/zinc/14/56/89/722145689.db2.gz	AGFBUOLRHPAWHV-VQIMIIECSA-N	1	1	375.436	1.342	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ncnc(Cl)c2C#N)CC3)CC1	ZINC001164996095	722231155	/nfs/dbraw/zinc/23/11/55/722231155.db2.gz	DXTMRBGPXZQMGO-UHFFFAOYSA-N	1	1	384.875	1.149	20	30		GDEDMO
N#Cc1cc(C(=O)N2C[C@H]3CC[N@@H+](Cc4ccc(-c5nn[nH]n5)cc4)C[C@H]32)c[nH]1	ZINC001571288567	945990913	/nfs/dbraw/zinc/99/09/13/945990913.db2.gz	QPMSGKZDCFWWNQ-CRAIPNDOSA-N	1	1	388.435	1.413	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573286673	946815696	/nfs/dbraw/zinc/81/56/96/946815696.db2.gz	HJUDEYWCDZIUAL-FXBSTXGRSA-N	1	1	398.442	1.266	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573286673	946815706	/nfs/dbraw/zinc/81/57/06/946815706.db2.gz	HJUDEYWCDZIUAL-FXBSTXGRSA-N	1	1	398.442	1.266	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)NC[C@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573286848	946821082	/nfs/dbraw/zinc/82/10/82/946821082.db2.gz	JBYDAMBTYPUQPS-UONOGXRCSA-N	1	1	388.497	1.295	20	30		GDEDMO
C#CCOCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573290584	946908704	/nfs/dbraw/zinc/90/87/04/946908704.db2.gz	ZUQBHHRSJZPLQZ-NJAFHUGGSA-N	1	1	398.442	1.267	20	30		GDEDMO
C#CCOCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573290584	946908713	/nfs/dbraw/zinc/90/87/13/946908713.db2.gz	ZUQBHHRSJZPLQZ-NJAFHUGGSA-N	1	1	398.442	1.267	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1	ZINC001573295477	947019054	/nfs/dbraw/zinc/01/90/54/947019054.db2.gz	QFLLKDQIPANJOM-DCDXPUDHSA-N	1	1	387.875	1.730	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@H](C[N@@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573566367	947023965	/nfs/dbraw/zinc/02/39/65/947023965.db2.gz	BNHAIDCLVOWBHK-UONOGXRCSA-N	1	1	385.447	1.836	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@H]2[C@H](CCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573295934	947030736	/nfs/dbraw/zinc/03/07/36/947030736.db2.gz	XTJVKPWUFFPLEQ-DOMZBBRYSA-N	1	1	375.864	1.874	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1(C)C	ZINC001573572772	947114357	/nfs/dbraw/zinc/11/43/57/947114357.db2.gz	KBGPKBDWGPHIFM-WBMJQRKESA-N	1	1	385.447	1.882	20	30		GDEDMO
C=CC[N@@H+](C)CCN(CC)S(=O)(=O)c1c(C)cc(F)cc1-c1nn[nH]n1	ZINC001573341694	947532421	/nfs/dbraw/zinc/53/24/21/947532421.db2.gz	OYJYZNHQTHYAQA-UHFFFAOYSA-N	1	1	382.465	1.443	20	30		GDEDMO
C=CC[N@H+](C)CCN(CC)S(=O)(=O)c1c(C)cc(F)cc1-c1nn[nH]n1	ZINC001573341694	947532438	/nfs/dbraw/zinc/53/24/38/947532438.db2.gz	OYJYZNHQTHYAQA-UHFFFAOYSA-N	1	1	382.465	1.443	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@H](C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573350559	947599636	/nfs/dbraw/zinc/59/96/36/947599636.db2.gz	GLMYLMHDSIISHT-QRQLOZEOSA-N	1	1	396.495	1.738	20	30		GDEDMO
CC(C)(C)C#CC(=O)N1CC2(C1)CC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2	ZINC001573788571	949199822	/nfs/dbraw/zinc/19/98/22/949199822.db2.gz	NCZGZAGCTPZHKA-UHFFFAOYSA-N	1	1	378.480	1.951	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)C#CC2CC2)CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575866416	949408428	/nfs/dbraw/zinc/40/84/28/949408428.db2.gz	GBDHVJVNMMTZJL-SCLBCKFNSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)C#CC2CC2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001575866416	949408442	/nfs/dbraw/zinc/40/84/42/949408442.db2.gz	GBDHVJVNMMTZJL-SCLBCKFNSA-N	1	1	382.443	1.888	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@H+]1Cc1cccc(C#N)c1	ZINC001575890697	949962327	/nfs/dbraw/zinc/96/23/27/949962327.db2.gz	YVCHTSJULZZWIZ-DYVFJYSZSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@H+]1Cc1cccc(C#N)c1	ZINC001575890699	949966211	/nfs/dbraw/zinc/96/62/11/949966211.db2.gz	YVCHTSJULZZWIZ-GUYCJALGSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@H+](C)Cc1ccc(C#N)cc1F	ZINC001574975516	950032840	/nfs/dbraw/zinc/03/28/40/950032840.db2.gz	IBSHNQXRYIJCNW-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@@H+](C)Cc1ccc(C#N)cc1F	ZINC001574975516	950032861	/nfs/dbraw/zinc/03/28/61/950032861.db2.gz	IBSHNQXRYIJCNW-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1cc(C#N)c[nH]1	ZINC001574771937	950948582	/nfs/dbraw/zinc/94/85/82/950948582.db2.gz	NJMVRWGYVSOMED-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1cc(C#N)c[nH]1	ZINC001574771937	950948593	/nfs/dbraw/zinc/94/85/93/950948593.db2.gz	NJMVRWGYVSOMED-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[N@@H+](Cc1ccccc1-c1nn[nH]n1)[C@@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1	ZINC001571119888	952496807	/nfs/dbraw/zinc/49/68/07/952496807.db2.gz	HEHKHGSBTRBPJI-MRXNPFEDSA-N	1	1	376.424	1.413	20	30		GDEDMO
N#Cc1ccc(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccccc3-c3nn[nH]n3)C2)[nH]1	ZINC001571120718	952507623	/nfs/dbraw/zinc/50/76/23/952507623.db2.gz	PYONIUIXYKWVGN-OAHLLOKOSA-N	1	1	376.424	1.461	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+](C)C[C@@H]1CCN(C(=O)[C@H](C)C#N)C1	ZINC001571232627	953188431	/nfs/dbraw/zinc/18/84/31/953188431.db2.gz	INKBONINPWNKOP-KGLIPLIRSA-N	1	1	383.456	1.315	20	30		GDEDMO
C#CCNC(=O)CC[N@H+]1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000293232700	531409135	/nfs/dbraw/zinc/40/91/35/531409135.db2.gz	WCZRMSUPPOYZBY-UHFFFAOYSA-N	1	1	389.930	1.237	20	30		GDEDMO
C#CCNC(=O)CC[N@@H+]1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000293232700	531409148	/nfs/dbraw/zinc/40/91/48/531409148.db2.gz	WCZRMSUPPOYZBY-UHFFFAOYSA-N	1	1	389.930	1.237	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)cc(OC)c1	ZINC000293214600	531408068	/nfs/dbraw/zinc/40/80/68/531408068.db2.gz	BHORUMORCLJGQK-UHFFFAOYSA-N	1	1	382.258	1.468	20	30		GDEDMO
C[C@@H](CNC(=O)COc1ccc(C#N)c(Br)c1)C[NH+]1CCOCC1	ZINC000449914968	531482048	/nfs/dbraw/zinc/48/20/48/531482048.db2.gz	RZSATHTTYLBOSZ-ZDUSSCGKSA-N	1	1	396.285	1.784	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2cccc(Br)c2C#N)C1	ZINC000557847375	531529495	/nfs/dbraw/zinc/52/94/95/531529495.db2.gz	JBBWVYAZBFVSOM-NSHDSACASA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2cccc(Br)c2C#N)C1	ZINC000557847375	531529498	/nfs/dbraw/zinc/52/94/98/531529498.db2.gz	JBBWVYAZBFVSOM-NSHDSACASA-N	1	1	388.287	1.320	20	30		GDEDMO
CN(C)CC[N@@H+](C)CCCN(C)S(=O)(=O)c1ccc(CC#N)cc1Cl	ZINC000451557514	531637829	/nfs/dbraw/zinc/63/78/29/531637829.db2.gz	PMEMAOCNCTXZHJ-UHFFFAOYSA-N	1	1	386.949	1.910	20	30		GDEDMO
CN(CCCN(C)S(=O)(=O)c1ccc(CC#N)cc1Cl)CC[NH+](C)C	ZINC000451557514	531637834	/nfs/dbraw/zinc/63/78/34/531637834.db2.gz	PMEMAOCNCTXZHJ-UHFFFAOYSA-N	1	1	386.949	1.910	20	30		GDEDMO
N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CC[N@@H+](CC3CC3)C2)cc1Br	ZINC000588375647	531653059	/nfs/dbraw/zinc/65/30/59/531653059.db2.gz	OPWRZSYMEMTYCY-CQSZACIVSA-N	1	1	391.269	1.860	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@H]1C[N@H+](C)CCO1	ZINC000588620873	531653261	/nfs/dbraw/zinc/65/32/61/531653261.db2.gz	OFJAURCJGUAZPC-IINYFYTJSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@H]1C[N@@H+](C)CCO1	ZINC000588620873	531653266	/nfs/dbraw/zinc/65/32/66/531653266.db2.gz	OFJAURCJGUAZPC-IINYFYTJSA-N	1	1	395.257	1.095	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)N2CCC(C[NH+]3CCOCC3)CC2)cc1Cl	ZINC000298848999	531930264	/nfs/dbraw/zinc/93/02/64/531930264.db2.gz	LGPGGGFSUQSOMY-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C[C@H](CNC(=O)C(=O)Nc1cccc(C#N)c1Br)[N@@H+](C)C1CC1	ZINC000419691248	531956085	/nfs/dbraw/zinc/95/60/85/531956085.db2.gz	FHYGLSVHEFAZSJ-SNVBAGLBSA-N	1	1	379.258	1.858	20	30		GDEDMO
CCc1nc(C[NH+]2CCC(CNC(=O)N[C@@H]3CC[S@](=O)C3)CC2)cs1	ZINC000330034112	532112077	/nfs/dbraw/zinc/11/20/77/532112077.db2.gz	WCIAZCKOWOBBLG-PWECECGKSA-N	1	1	384.571	1.942	20	30		GDEDMO
Cn1cc(C[N@H+]2CCC[C@@H](N3CCCS3(=O)=O)C2)c(-c2ccc(C#N)cc2)n1	ZINC000366102657	570690730	/nfs/dbraw/zinc/69/07/30/570690730.db2.gz	GSYUGDGMYLTPSK-LJQANCHMSA-N	1	1	399.520	1.959	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1	ZINC000735432499	598248272	/nfs/dbraw/zinc/24/82/72/598248272.db2.gz	PUOCTSMHUNYPTA-ZDUSSCGKSA-N	1	1	399.455	1.110	20	30		GDEDMO
C=CCN(CC=C)C(=O)[C@@H](C)[NH+]1CCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000735419591	598252747	/nfs/dbraw/zinc/25/27/47/598252747.db2.gz	WZKHHZZCJDHCII-MRXNPFEDSA-N	1	1	381.484	1.578	20	30		GDEDMO
C=CC[N@@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@H]1CCCN(S(C)(=O)=O)C1	ZINC000819745874	606646086	/nfs/dbraw/zinc/64/60/86/606646086.db2.gz	SLFBZMDJWYEJAN-MRXNPFEDSA-N	1	1	390.513	1.526	20	30		GDEDMO
C[C@H](C#N)Oc1ccc(C[NH+]2CCN(c3ncccc3-c3nn[nH]n3)CC2)cc1	ZINC000824035255	608508752	/nfs/dbraw/zinc/50/87/52/608508752.db2.gz	VCUBEGQOHZZFHG-OAHLLOKOSA-N	1	1	390.451	1.875	20	30		GDEDMO
N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](CC2(CO)COC2)CC1	ZINC000542783774	650412388	/nfs/dbraw/zinc/41/23/88/650412388.db2.gz	BOIGWHVIAXHJGZ-MRXNPFEDSA-N	1	1	380.286	1.640	20	30		GDEDMO
C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N(C)Cc1ccc(Br)s1	ZINC000262777303	645138243	/nfs/dbraw/zinc/13/82/43/645138243.db2.gz	JUBOUZFXMVDLTC-GFCCVEGCSA-N	1	1	386.363	1.518	20	30		GDEDMO
C[C@H](O)C[C@@H]1CCCCC[N@@H+]1CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000329205965	645302579	/nfs/dbraw/zinc/30/25/79/645302579.db2.gz	XXZRTQZATDNSFK-MJBXVCDLSA-N	1	1	375.491	1.060	20	30		GDEDMO
C[C@H](O)C[C@@H]1CCCCC[N@H+]1CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000329205965	645302585	/nfs/dbraw/zinc/30/25/85/645302585.db2.gz	XXZRTQZATDNSFK-MJBXVCDLSA-N	1	1	375.491	1.060	20	30		GDEDMO
Cn1ncc(Br)c1C[NH2+]C[C@@H](O)COc1ccc(CC#N)cc1	ZINC000601969041	652611859	/nfs/dbraw/zinc/61/18/59/652611859.db2.gz	RRAQKQOJQPPTBV-CYBMUJFWSA-N	1	1	379.258	1.778	20	30		GDEDMO
N#Cc1c(NC(=O)CC[N@@H+]2CCC[C@H]2CS(N)(=O)=O)sc2c1CCC2	ZINC000609620424	652851995	/nfs/dbraw/zinc/85/19/95/652851995.db2.gz	LKKAPMHKUPEUDD-NSHDSACASA-N	1	1	382.511	1.190	20	30		GDEDMO
C#C[C@@H](C)[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000769976303	654494494	/nfs/dbraw/zinc/49/44/94/654494494.db2.gz	YSTYYVOZNXPBSI-GFCCVEGCSA-N	1	1	389.930	1.188	20	30		GDEDMO
C#C[C@@H](C)[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000769976303	654494499	/nfs/dbraw/zinc/49/44/99/654494499.db2.gz	YSTYYVOZNXPBSI-GFCCVEGCSA-N	1	1	389.930	1.188	20	30		GDEDMO
C#CCNC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2Br)CC1	ZINC000726184205	654848800	/nfs/dbraw/zinc/84/88/00/654848800.db2.gz	LYKSASZTISNXER-UHFFFAOYSA-N	1	1	378.270	1.849	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCC(C)(C)[NH+]1C[C@@H](C)O[C@H](C)C1	ZINC000785866828	654927145	/nfs/dbraw/zinc/92/71/45/654927145.db2.gz	VWSGOEAEOCDBRZ-VXGBXAGGSA-N	1	1	376.295	1.015	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)COc2cccc(I)c2)CC1	ZINC000787282514	654962230	/nfs/dbraw/zinc/96/22/30/654962230.db2.gz	IMSVCEDKJZAWST-UHFFFAOYSA-N	1	1	398.244	1.838	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H](C)[N@@H+]1CCc2sccc2C1	ZINC000789722354	655031404	/nfs/dbraw/zinc/03/14/04/655031404.db2.gz	JCNJFFJVAPPFHN-NSHDSACASA-N	1	1	386.315	1.636	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H](C)[N@H+]1CCc2sccc2C1	ZINC000789722354	655031409	/nfs/dbraw/zinc/03/14/09/655031409.db2.gz	JCNJFFJVAPPFHN-NSHDSACASA-N	1	1	386.315	1.636	20	30		GDEDMO
C[C@H]1CCC[N@H+]1CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000806920126	655075082	/nfs/dbraw/zinc/07/50/82/655075082.db2.gz	YSBIHZFYGPKRBR-NSHDSACASA-N	1	1	379.258	1.860	20	30		GDEDMO
Fc1ccc2nc(C=NNC(=S)NCCC[NH+]3CCOCC3)sc2c1	ZINC000761748121	655149256	/nfs/dbraw/zinc/14/92/56/655149256.db2.gz	ARYIZDHGEYEPDW-UHFFFAOYSA-N	1	1	381.502	1.956	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1ccc(Br)o1	ZINC000814727979	655273979	/nfs/dbraw/zinc/27/39/79/655273979.db2.gz	HEQBHJSMBBZPCO-UHFFFAOYSA-N	1	1	375.292	1.562	20	30		GDEDMO
Brc1cc(C=NNCCC[NH+]2CCOCC2)cc2c1OCCO2	ZINC000799486925	655292135	/nfs/dbraw/zinc/29/21/35/655292135.db2.gz	UYZNSVABUGOEHL-UHFFFAOYSA-N	1	1	384.274	1.866	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1	ZINC000818584085	655376772	/nfs/dbraw/zinc/37/67/72/655376772.db2.gz	CTLFQXLKVUQTDK-CQSZACIVSA-N	1	1	392.297	1.873	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@]3(CC[N@H+](C)C3)C2)s1	ZINC000823117705	655456986	/nfs/dbraw/zinc/45/69/86/655456986.db2.gz	ZDZCKWBBINJSFO-KRWDZBQOSA-N	1	1	383.539	1.309	20	30		GDEDMO
C#C[C@@H]([NH2+]Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl)C1CCOCC1	ZINC000827570907	655513131	/nfs/dbraw/zinc/51/31/31/655513131.db2.gz	UOVDFFSBFZOMGU-GDBMZVCRSA-N	1	1	385.917	1.723	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC[N@H+]1CCCOCC1	ZINC000867662110	656100386	/nfs/dbraw/zinc/10/03/86/656100386.db2.gz	JGHGJUPITADRSE-CQSZACIVSA-N	1	1	375.897	1.861	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@@H+]2CCCC[C@@H]2C)s1	ZINC000874041382	656438609	/nfs/dbraw/zinc/43/86/09/656438609.db2.gz	ULFZNFORURCRFX-AWEZNQCLSA-N	1	1	385.555	1.746	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@H]2CC[N@H+](C3CC3)C2)s1	ZINC000874123995	656444028	/nfs/dbraw/zinc/44/40/28/656444028.db2.gz	BWANXPBHXKRQHB-CYBMUJFWSA-N	1	1	383.539	1.355	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)Cc2csc(S[C@H](CC)C(N)=O)n2)C1	ZINC000923595696	656574350	/nfs/dbraw/zinc/57/43/50/656574350.db2.gz	MSCMLXOJCBICBK-TZMCWYRMSA-N	1	1	380.539	1.255	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)Cc2csc(S[C@H](CC)C(N)=O)n2)C1	ZINC000923595696	656574351	/nfs/dbraw/zinc/57/43/51/656574351.db2.gz	MSCMLXOJCBICBK-TZMCWYRMSA-N	1	1	380.539	1.255	20	30		GDEDMO
C[NH+]1CCN(CCCCNC(=O)Nc2ccc(Br)c(C#N)n2)CC1	ZINC000883084974	657268407	/nfs/dbraw/zinc/26/84/07/657268407.db2.gz	GJICMCONLGPVPZ-UHFFFAOYSA-N	1	1	395.305	1.865	20	30		GDEDMO
N#CC1(C[C@@H](O)C[N@@H+]2C[C@@H]3[C@](C(F)(F)F)(C2)CCCS3(=O)=O)CCC1	ZINC000934781434	657376613	/nfs/dbraw/zinc/37/66/13/657376613.db2.gz	SZBLEYKEFNFNAX-UMVBOHGHSA-N	1	1	380.432	1.873	20	30		GDEDMO
N#CC1(C[C@@H](O)C[N@H+]2C[C@@H]3[C@](C(F)(F)F)(C2)CCCS3(=O)=O)CCC1	ZINC000934781434	657376617	/nfs/dbraw/zinc/37/66/17/657376617.db2.gz	SZBLEYKEFNFNAX-UMVBOHGHSA-N	1	1	380.432	1.873	20	30		GDEDMO
CC#CCS(=O)(=O)c1cccc(C(=O)N2C[C@H](SC)[C@@H]([NH+](C)C)C2)c1	ZINC000935113312	657402854	/nfs/dbraw/zinc/40/28/54/657402854.db2.gz	NQRAZPKBGXWXIS-IRXDYDNUSA-N	1	1	380.535	1.601	20	30		GDEDMO
COC[C@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1ncc(C#N)cc1C(=O)OC)C2	ZINC001164818854	720192346	/nfs/dbraw/zinc/19/23/46/720192346.db2.gz	UXOFEHRLGINRCM-UTKZUKDTSA-N	1	1	384.480	1.925	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ccc4[nH]c(C#N)cc4n3)C2)C1	ZINC001164720989	720280306	/nfs/dbraw/zinc/28/03/06/720280306.db2.gz	GTZGYJCQLKQNAT-HXUWFJFHSA-N	1	1	382.468	1.099	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ccc4[nH]c(C#N)cc4n3)C2)C1	ZINC001164720989	720280315	/nfs/dbraw/zinc/28/03/15/720280315.db2.gz	GTZGYJCQLKQNAT-HXUWFJFHSA-N	1	1	382.468	1.099	20	30		GDEDMO
COc1nc(N2CC[C@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)ncc1C#N	ZINC001164886807	721395920	/nfs/dbraw/zinc/39/59/20/721395920.db2.gz	GJOIYHRZLIWXPG-XLIONFOSSA-N	1	1	386.500	1.122	20	30		GDEDMO
CC(C)[NH+]1CCN(c2cccc(Nc3cnc(C#N)c(-c4nn[nH]n4)n3)c2)CC1	ZINC001571298051	946202982	/nfs/dbraw/zinc/20/29/82/946202982.db2.gz	IFNHIQXGLMEHFB-UHFFFAOYSA-N	1	1	390.455	1.802	20	30		GDEDMO
N#Cc1cc(C(=O)NC[C@H]2CCC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)c[nH]1	ZINC001571299968	946266327	/nfs/dbraw/zinc/26/63/27/946266327.db2.gz	WVYDUNYMCNOQDD-OAHLLOKOSA-N	1	1	390.451	1.708	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@@H+]1CC[C@H](NC(=O)c2cc(C#N)c[nH]2)C1	ZINC001571310041	946458947	/nfs/dbraw/zinc/45/89/47/946458947.db2.gz	SUTGAHLCWVWAEB-HNNXBMFYSA-N	1	1	392.423	1.079	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@H+]1CC[C@H](NC(=O)c2cc(C#N)c[nH]2)C1	ZINC001571310041	946458956	/nfs/dbraw/zinc/45/89/56/946458956.db2.gz	SUTGAHLCWVWAEB-HNNXBMFYSA-N	1	1	392.423	1.079	20	30		GDEDMO
C#CCCCC(=O)NC[C@@H]1CC[N@H+](Cc2ccc(OC)c(-c3nn[nH]n3)c2)C1	ZINC001573284062	946734582	/nfs/dbraw/zinc/73/45/82/946734582.db2.gz	QIPLYIPPBRYADC-INIZCTEOSA-N	1	1	382.468	1.617	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H]([N@@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573294559	946992867	/nfs/dbraw/zinc/99/28/67/946992867.db2.gz	HUKLGZVOWCXGCF-FHWLQOOXSA-N	1	1	396.495	1.881	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2[C@@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573567215	947037968	/nfs/dbraw/zinc/03/79/68/947037968.db2.gz	KFBIHZGOMLKRAV-DQYPLSBCSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573571773	947102281	/nfs/dbraw/zinc/10/22/81/947102281.db2.gz	AQRGZUDEDILCGL-RJPYNODJSA-N	1	1	383.431	1.777	20	30		GDEDMO
C=CCCCC(=O)NC[C@@]1(C)C[N@H+](Cc2ccccc2-c2nn[nH]n2)CCO1	ZINC001573333793	947442036	/nfs/dbraw/zinc/44/20/36/947442036.db2.gz	FOUSQLHGVCAOBV-FQEVSTJZSA-N	1	1	384.484	1.930	20	30		GDEDMO
C=CCCCC(=O)NC[C@@]1(C)C[N@@H+](Cc2ccccc2-c2nn[nH]n2)CCO1	ZINC001573333793	947442042	/nfs/dbraw/zinc/44/20/42/947442042.db2.gz	FOUSQLHGVCAOBV-FQEVSTJZSA-N	1	1	384.484	1.930	20	30		GDEDMO
C=CCCCC(=O)NC[C@]1(O)CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573335348	947476167	/nfs/dbraw/zinc/47/61/67/947476167.db2.gz	XUEDXXOFMRJUPY-LJQANCHMSA-N	1	1	388.447	1.415	20	30		GDEDMO
C=CCCOCC(=O)N1C[C@@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)CC[C@@H]2C1	ZINC001573335846	947489737	/nfs/dbraw/zinc/48/97/37/947489737.db2.gz	FJPYHVMNSAKHNO-MOPGFXCFSA-N	1	1	396.495	1.740	20	30		GDEDMO
C=CCOCC(=O)N[C@H](C)[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573343978	947567065	/nfs/dbraw/zinc/56/70/65/947567065.db2.gz	VLRMATZHNJYDRK-CRAIPNDOSA-N	1	1	384.484	1.786	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1ccccc1-c1nn[nH]n1	ZINC001575883882	949832462	/nfs/dbraw/zinc/83/24/62/949832462.db2.gz	HIZNMDRHXSUFOQ-DYVFJYSZSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001575890784	949965542	/nfs/dbraw/zinc/96/55/42/949965542.db2.gz	ZVSINIRATCGCID-SUMWQHHRSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@H+](C)Cc1ccc(C#N)cc1F	ZINC001575011675	950859865	/nfs/dbraw/zinc/85/98/65/950859865.db2.gz	QVPYZRMYNFDUEI-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1ccc(-c2nn[nH]n2)[nH]1)[N@@H+](C)Cc1ccc(C#N)cc1F	ZINC001575011675	950859890	/nfs/dbraw/zinc/85/98/90/950859890.db2.gz	QVPYZRMYNFDUEI-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
CN1C(=O)NC2(CC[NH+](Cc3ccc(C#N)cc3Br)CC2)C1=O	ZINC000181205617	530779297	/nfs/dbraw/zinc/77/92/97/530779297.db2.gz	ANDIZDXMMKSSKK-UHFFFAOYSA-N	1	1	377.242	1.837	20	30		GDEDMO
CS(=O)(=O)NCC[C@H]1CCCC[N@H+]1CCC(=O)Nc1sccc1C#N	ZINC000126092785	531015076	/nfs/dbraw/zinc/01/50/76/531015076.db2.gz	FKWGGDKGVNGNRH-CQSZACIVSA-N	1	1	384.527	1.742	20	30		GDEDMO
COc1nc(N2CC[NH+](C[C@H](O)CC3(C#N)CC3)CC2)ncc1Br	ZINC000528397210	531354288	/nfs/dbraw/zinc/35/42/88/531354288.db2.gz	QGTUUSNKOJTIMD-GFCCVEGCSA-N	1	1	396.289	1.424	20	30		GDEDMO
C[N@H+]1CC[C@]2(CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)C2)C1	ZINC000293325560	531415857	/nfs/dbraw/zinc/41/58/57/531415857.db2.gz	VNLKHIGAIMIOCW-KRWDZBQOSA-N	1	1	391.269	1.813	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)ccc1OCC	ZINC000293229461	531409733	/nfs/dbraw/zinc/40/97/33/531409733.db2.gz	CFTQIOJCNKDZQK-UHFFFAOYSA-N	1	1	396.285	1.858	20	30		GDEDMO
N#Cc1cccc(C(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)c1Br	ZINC000448873719	531461188	/nfs/dbraw/zinc/46/11/88/531461188.db2.gz	LAQLCRVJFQVAOT-CYBMUJFWSA-N	1	1	393.285	1.638	20	30		GDEDMO
CN1CC[N@@H+](C)C[C@@H]1CNC(=O)COc1ccc(C#N)c(Br)c1	ZINC000449854194	531480095	/nfs/dbraw/zinc/48/00/95/531480095.db2.gz	IIUIQDGAWDKGNK-ZDUSSCGKSA-N	1	1	381.274	1.062	20	30		GDEDMO
C[C@@H]1C[N@H+](CCO)CCN1C(=O)COc1cccc(Br)c1C#N	ZINC000457099634	531944173	/nfs/dbraw/zinc/94/41/73/531944173.db2.gz	VQWBIKVYDSUMJX-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@@H]1C[N@@H+](CCO)CCN1C(=O)COc1cccc(Br)c1C#N	ZINC000457099634	531944180	/nfs/dbraw/zinc/94/41/80/531944180.db2.gz	VQWBIKVYDSUMJX-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
CN(C(=O)C(=O)Nc1cccc(C#N)c1Br)[C@H]1CC[N@H+](C2CC2)C1	ZINC000419692610	531957988	/nfs/dbraw/zinc/95/79/88/531957988.db2.gz	GXLWSUUKVSSCHP-ZDUSSCGKSA-N	1	1	391.269	1.954	20	30		GDEDMO
C[C@@H]1[C@H](C)N(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@H+]1C	ZINC000419732739	531963995	/nfs/dbraw/zinc/96/39/95/531963995.db2.gz	SNKVRVHFUGCSOW-MNOVXSKESA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@H](C)N(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@@H+]1C	ZINC000419732739	531964002	/nfs/dbraw/zinc/96/40/02/531964002.db2.gz	SNKVRVHFUGCSOW-MNOVXSKESA-N	1	1	379.258	1.810	20	30		GDEDMO
CC[N@H+]1CCCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC1	ZINC000419689548	531956633	/nfs/dbraw/zinc/95/66/33/531956633.db2.gz	JDXRJWOGQWXPKS-UHFFFAOYSA-N	1	1	379.258	1.813	20	30		GDEDMO
C[N@H+]1CC[C@H]2CCN(C(=O)C(=O)Nc3cccc(C#N)c3Br)[C@H]2C1	ZINC000332053644	532161073	/nfs/dbraw/zinc/16/10/73/532161073.db2.gz	NRNRRQBLUSOXTR-FZMZJTMJSA-N	1	1	391.269	1.812	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000287798997	532242446	/nfs/dbraw/zinc/24/24/46/532242446.db2.gz	WJQNCXVDQNTWCW-ZDUSSCGKSA-N	1	1	395.257	1.096	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000275617653	532302483	/nfs/dbraw/zinc/30/24/83/532302483.db2.gz	ICGCRWQNJXGNGY-CYBMUJFWSA-N	1	1	377.388	1.576	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000275617653	532302486	/nfs/dbraw/zinc/30/24/86/532302486.db2.gz	ICGCRWQNJXGNGY-CYBMUJFWSA-N	1	1	377.388	1.576	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](CC)[C@H](C)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000819701763	606098863	/nfs/dbraw/zinc/09/88/63/606098863.db2.gz	MCIADZSSRBQDGU-MRXNPFEDSA-N	1	1	381.484	1.027	20	30		GDEDMO
O=C(C#Cc1ccccc1)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822912408	606136823	/nfs/dbraw/zinc/13/68/23/606136823.db2.gz	YUGJCCWJSWJOPA-UHFFFAOYSA-N	1	1	386.459	1.953	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cc(C(=O)NC)cc(Cl)c2C)CC1	ZINC000921436867	660300151	/nfs/dbraw/zinc/30/01/51/660300151.db2.gz	FSKHMOKAJMXUOS-UHFFFAOYSA-N	1	1	383.901	1.384	20	30		GDEDMO
CN(C(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@@H]1CC[N@H+](C2CC2)C1	ZINC000499928395	648095865	/nfs/dbraw/zinc/09/58/65/648095865.db2.gz	ZWMOPWAMGIIVTP-CQSZACIVSA-N	1	1	391.269	1.954	20	30		GDEDMO
C=CCN1CC[C@H]([N@@H+](C)C[C@H](O)COc2ccc(Br)cc2)C1=O	ZINC000499938579	648096145	/nfs/dbraw/zinc/09/61/45/648096145.db2.gz	ZTYFXJPTGNFRBX-HOCLYGCPSA-N	1	1	383.286	1.908	20	30		GDEDMO
C[C@@H]1[C@H](C)N(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@H+]1C	ZINC000500723179	648116522	/nfs/dbraw/zinc/11/65/22/648116522.db2.gz	UQVLWKGQVANAQN-MNOVXSKESA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@H](C)N(C(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@@H+]1C	ZINC000500723179	648116524	/nfs/dbraw/zinc/11/65/24/648116524.db2.gz	UQVLWKGQVANAQN-MNOVXSKESA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@H](CC#N)N(C)S(=O)(=O)NC[C@H](c1cccs1)N1CC[NH+](C)CC1	ZINC000584422692	652069424	/nfs/dbraw/zinc/06/94/24/652069424.db2.gz	JSEKIXWICWBPPQ-HUUCEWRRSA-N	1	1	385.559	1.105	20	30		GDEDMO
C[N@H+]1CC[C@@H](CNC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1	ZINC000592750897	652201381	/nfs/dbraw/zinc/20/13/81/652201381.db2.gz	DVVAQFCJFNZTCU-LBPRGKRZSA-N	1	1	377.286	1.825	20	30		GDEDMO
C=CCOCCNC(=O)c1sc2c(c1I)C[NH2+]C2	ZINC000595986394	652431735	/nfs/dbraw/zinc/43/17/35/652431735.db2.gz	HKXXFYBIOYPBFB-UHFFFAOYSA-N	1	1	378.235	1.888	20	30		GDEDMO
COC(=O)C1(C#N)CC[NH+](C[C@H](O)COc2ccc(Br)cc2)CC1	ZINC000831687865	654992263	/nfs/dbraw/zinc/99/22/63/654992263.db2.gz	XXACOOKYPQSADB-AWEZNQCLSA-N	1	1	397.269	1.968	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCc1cccnc1-n1cc[nH+]c1C	ZINC000793803535	655123519	/nfs/dbraw/zinc/12/35/19/655123519.db2.gz	TVUCITHWVUFGCZ-UHFFFAOYSA-N	1	1	378.230	1.217	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2cc(Br)cc3[nH]c(=O)[nH]c32)C1	ZINC000923559970	656571221	/nfs/dbraw/zinc/57/12/21/656571221.db2.gz	MGPIKUPLWMOTLT-NSHDSACASA-N	1	1	377.242	1.858	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2cc(Br)cc3[nH]c(=O)[nH]c32)C1	ZINC000923559970	656571226	/nfs/dbraw/zinc/57/12/26/656571226.db2.gz	MGPIKUPLWMOTLT-NSHDSACASA-N	1	1	377.242	1.858	20	30		GDEDMO
CN1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)CC[N@@H+](C)CC1	ZINC000932158653	657153917	/nfs/dbraw/zinc/15/39/17/657153917.db2.gz	MXWYSRLZPCOFOV-UHFFFAOYSA-N	1	1	381.278	1.427	20	30		GDEDMO
CC[C@H](CO)[NH+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)CC1	ZINC000883093129	657270201	/nfs/dbraw/zinc/27/02/01/657270201.db2.gz	LBLTYPNPBSEOTM-LLVKDONJSA-N	1	1	382.262	1.636	20	30		GDEDMO
C[N@H+]1CCN(CCNC(=O)Nc2ccc(Br)c(C#N)n2)CC1(C)C	ZINC000883106861	657271631	/nfs/dbraw/zinc/27/16/31/657271631.db2.gz	GYXKSQGOLMXTHY-UHFFFAOYSA-N	1	1	395.305	1.863	20	30		GDEDMO
C[C@@H]1CN(C(=O)Nc2ccc(Br)c(C#N)n2)C[C@H](C)[N@H+]1CCO	ZINC000883112093	657272446	/nfs/dbraw/zinc/27/24/46/657272446.db2.gz	ZNMURQJBHVITNC-PHIMTYICSA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@@H]1CN(C(=O)Nc2ccc(Br)c(C#N)n2)C[C@H](C)[N@@H+]1CCO	ZINC000883112093	657272450	/nfs/dbraw/zinc/27/24/50/657272450.db2.gz	ZNMURQJBHVITNC-PHIMTYICSA-N	1	1	382.262	1.635	20	30		GDEDMO
COCC[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	ZINC000903575157	659346635	/nfs/dbraw/zinc/34/66/35/659346635.db2.gz	FUMFCMZPYRALKC-LBPRGKRZSA-N	1	1	377.388	1.576	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1CO	ZINC000907331708	659729013	/nfs/dbraw/zinc/72/90/13/659729013.db2.gz	DBTXNSIWGRIMAW-QWHCGFSZSA-N	1	1	377.491	1.603	20	30		GDEDMO
N#Cc1cc(Cl)nnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164741281	720818392	/nfs/dbraw/zinc/81/83/92/720818392.db2.gz	NCLPMWOWGMCBJF-BRWVUGGUSA-N	1	1	398.902	1.973	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ccc4c(C#N)c[nH]c4n3)CC2)C1	ZINC001164875607	721275439	/nfs/dbraw/zinc/27/54/39/721275439.db2.gz	XQFZRIPKEBGYKI-UHFFFAOYSA-N	1	1	396.495	1.442	20	30		GDEDMO
COc1cc(C#N)nc(N2CC[C@@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)c1	ZINC001164890419	721415602	/nfs/dbraw/zinc/41/56/02/721415602.db2.gz	SNPKLOZLGYNZIO-WIYYLYMNSA-N	1	1	385.512	1.727	20	30		GDEDMO
C#CCCCC(=O)NC[C@H]1CC[N@H+](Cc2ccc(OC)c(-c3nn[nH]n3)c2)C1	ZINC001573284063	946735254	/nfs/dbraw/zinc/73/52/54/946735254.db2.gz	QIPLYIPPBRYADC-MRXNPFEDSA-N	1	1	382.468	1.617	20	30		GDEDMO
C#CCO[C@H](C)C(=O)NC[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573286847	946821210	/nfs/dbraw/zinc/82/12/10/946821210.db2.gz	JBYDAMBTYPUQPS-KGLIPLIRSA-N	1	1	388.497	1.295	20	30		GDEDMO
C=C(Cl)C[NH+]1CCC2(CC1)CN(C(=O)c1cc(-c3nn[nH]n3)c[nH]1)CCO2	ZINC001573295500	947019540	/nfs/dbraw/zinc/01/95/40/947019540.db2.gz	QUGMOZKTLLZODG-UHFFFAOYSA-N	1	1	391.863	1.254	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@@]2(C)C1	ZINC001573571082	947100700	/nfs/dbraw/zinc/10/07/00/947100700.db2.gz	YYIITNSPNDJMFA-CFZJUORYSA-N	1	1	383.431	1.446	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@]12CCC[C@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2	ZINC001573572041	947108140	/nfs/dbraw/zinc/10/81/40/947108140.db2.gz	DHSIRPULNFDWME-SMNXXWJPSA-N	1	1	383.431	1.779	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@@H]1[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1F)CC2	ZINC001573572039	947109540	/nfs/dbraw/zinc/10/95/40/947109540.db2.gz	DHSIRPULNFDWME-GFJSAUFNSA-N	1	1	383.431	1.779	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CC[C@@H](C[N@H+](C)Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573309131	947191430	/nfs/dbraw/zinc/19/14/30/947191430.db2.gz	CXGDNYQTMAYBIH-MGPUTAFESA-N	1	1	384.484	1.474	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC[C@]12CCC[C@H]1[N@@H+](Cc1ccccc1-c1nn[nH]n1)CC2	ZINC001573584785	947234353	/nfs/dbraw/zinc/23/43/53/947234353.db2.gz	DYVXZACNJWVSEV-JNAXZKDPSA-N	1	1	379.468	1.887	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@@H+](Cc1cc(-c3nn[nH]n3)ccc1F)C2	ZINC001573587270	947303444	/nfs/dbraw/zinc/30/34/44/947303444.db2.gz	YWSZKXVKDIANHC-YFROIQMUSA-N	1	1	383.431	1.636	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)NCC1C[NH+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573335831	947490858	/nfs/dbraw/zinc/49/08/58/947490858.db2.gz	FCEFCFUURGAERE-ZDUSSCGKSA-N	1	1	388.447	1.535	20	30		GDEDMO
C=CCCOCC(=O)N[C@]1(C)CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573336046	947497946	/nfs/dbraw/zinc/49/79/46/947497946.db2.gz	HKJIVNONZJPCFD-QGZVFWFLSA-N	1	1	376.486	1.602	20	30		GDEDMO
C=CCOCC(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(-c2nn[nH]n2)s1	ZINC001573343332	947558243	/nfs/dbraw/zinc/55/82/43/947558243.db2.gz	NBHABYOKPFLOAF-KGLIPLIRSA-N	1	1	388.497	1.696	20	30		GDEDMO
C=CCOCC[N@H+]1CCC[C@]2(CCN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)C1	ZINC001573347669	947575047	/nfs/dbraw/zinc/57/50/47/947575047.db2.gz	GICGBSIVZYRNPV-IBGZPJMESA-N	1	1	385.472	1.326	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1cccc(-c2nn[nH]n2)c1	ZINC001573351399	947614828	/nfs/dbraw/zinc/61/48/28/947614828.db2.gz	MPESXTUFODOPLH-QQXKLLMISA-N	1	1	394.479	1.679	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001574982579	950171815	/nfs/dbraw/zinc/17/18/15/950171815.db2.gz	DSIDNIFYTICEEG-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C=C(Cl)C[N@H+]1CCC2(C1)CCN(C(=O)c1cc(-c3nn[nH]n3)c[nH]1)CC2	ZINC001571120190	952500438	/nfs/dbraw/zinc/50/04/38/952500438.db2.gz	JAKAYIJIGNJXMX-UHFFFAOYSA-N	1	1	375.864	1.875	20	30		GDEDMO
C[N@@H+](Cc1ccc(C#N)cc1)[C@@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001571121365	952519150	/nfs/dbraw/zinc/51/91/50/952519150.db2.gz	ZTHFRXBLYXSVTH-MRXNPFEDSA-N	1	1	376.424	1.413	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC2(CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)CC1	ZINC001571151143	952673829	/nfs/dbraw/zinc/67/38/29/952673829.db2.gz	MIYGJYQOCVMCOQ-HNNXBMFYSA-N	1	1	379.468	1.841	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)CC1	ZINC000160121834	530548712	/nfs/dbraw/zinc/54/87/12/530548712.db2.gz	QPGFZTQEQXTPFT-HNNXBMFYSA-N	1	1	381.523	1.069	20	30		GDEDMO
CNS(=O)(=O)c1cccc([C@H](C)[NH2+]CC(=O)Nc2sccc2C#N)c1	ZINC000181932818	530792840	/nfs/dbraw/zinc/79/28/40/530792840.db2.gz	OOYYACJZJDKXID-NSHDSACASA-N	1	1	378.479	1.817	20	30		GDEDMO
C[NH+]=C(NC[C@H]1CN(C)CCN1C)N(C)Cc1cc(Br)cn1C	ZINC000261778162	531098289	/nfs/dbraw/zinc/09/82/89/531098289.db2.gz	OWFUZUDXLYHNQI-HNNXBMFYSA-N	1	1	385.354	1.041	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NC(=O)C(=O)Nc2ccc(Br)c(C#N)c2)C1	ZINC000293265439	531411022	/nfs/dbraw/zinc/41/10/22/531411022.db2.gz	DQJSPQLPPDNWGX-CYBMUJFWSA-N	1	1	395.257	1.096	20	30		GDEDMO
C[C@](O)(CNC(=O)c1ccc(Br)cc1C#N)C[NH+]1CCOCC1	ZINC000450052412	531484629	/nfs/dbraw/zinc/48/46/29/531484629.db2.gz	LLHVGBJJRONZNI-INIZCTEOSA-N	1	1	382.258	1.134	20	30		GDEDMO
C[C@H](O)C[N@@H+]1CCN(C(=O)COc2cccc(Br)c2C#N)[C@H](C)C1	ZINC000451037087	531535884	/nfs/dbraw/zinc/53/58/84/531535884.db2.gz	JFEPZUJJHIJIEV-OLZOCXBDSA-N	1	1	396.285	1.613	20	30		GDEDMO
C[C@H](O)C[N@H+]1CCN(C(=O)COc2cccc(Br)c2C#N)[C@H](C)C1	ZINC000451037087	531535890	/nfs/dbraw/zinc/53/58/90/531535890.db2.gz	JFEPZUJJHIJIEV-OLZOCXBDSA-N	1	1	396.285	1.613	20	30		GDEDMO
N#CCNC(=O)C[N@@H+]1CC[C@H](Cc2cccc(I)c2)C1	ZINC000451191122	531565652	/nfs/dbraw/zinc/56/56/52/531565652.db2.gz	MHAZFCOCGHIIPE-CYBMUJFWSA-N	1	1	383.233	1.795	20	30		GDEDMO
C=CCS(=O)(=O)CCNC(=O)NCC1([NH+]2CCSCC2)CCCCC1	ZINC000364636824	531584200	/nfs/dbraw/zinc/58/42/00/531584200.db2.gz	XMIUGWAIRODAOD-UHFFFAOYSA-N	1	1	389.587	1.638	20	30		GDEDMO
CN(C)c1[nH+]cc(CNS(=O)(=O)c2cc(Br)ccc2C#N)n1C	ZINC000416390220	531594362	/nfs/dbraw/zinc/59/43/62/531594362.db2.gz	NVGRYDAJZKXJTE-UHFFFAOYSA-N	1	1	398.286	1.599	20	30		GDEDMO
C#CC[N@@H+](CCCS(N)(=O)=O)[C@H]1CCOc2ccc(Br)cc21	ZINC000365209484	531628656	/nfs/dbraw/zinc/62/86/56/531628656.db2.gz	VRWUAGRXFWULEL-AWEZNQCLSA-N	1	1	387.299	1.887	20	30		GDEDMO
C#CC[N@H+](CCCS(N)(=O)=O)[C@H]1CCOc2ccc(Br)cc21	ZINC000365209484	531628661	/nfs/dbraw/zinc/62/86/61/531628661.db2.gz	VRWUAGRXFWULEL-AWEZNQCLSA-N	1	1	387.299	1.887	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1cccc(C#N)c1Br)[C@H]1C[N@H+](C)CCO1	ZINC000591412731	531722265	/nfs/dbraw/zinc/72/22/65/531722265.db2.gz	KBLSBHBFJOQQJA-ZWNOBZJWSA-N	1	1	395.257	1.095	20	30		GDEDMO
C[C@@H](NC(=O)C(=O)Nc1cccc(C#N)c1Br)[C@H]1C[N@@H+](C)CCO1	ZINC000591412731	531722269	/nfs/dbraw/zinc/72/22/69/531722269.db2.gz	KBLSBHBFJOQQJA-ZWNOBZJWSA-N	1	1	395.257	1.095	20	30		GDEDMO
CNC(=O)C[NH+]1CCC(NC(=O)Cc2ccc(Br)cc2C#N)CC1	ZINC000593027519	531814501	/nfs/dbraw/zinc/81/45/01/531814501.db2.gz	VMGNHSHUYDMOIU-UHFFFAOYSA-N	1	1	393.285	1.190	20	30		GDEDMO
C[N@@H+]1CC=C(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC1	ZINC000288156370	532268260	/nfs/dbraw/zinc/26/82/60/532268260.db2.gz	RFMUVAFHKBEHAE-UHFFFAOYSA-N	1	1	377.242	1.637	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@H]2C1	ZINC000288254197	532276857	/nfs/dbraw/zinc/27/68/57/532276857.db2.gz	WMSFADYEYZFLHP-ABAIWWIYSA-N	1	1	391.269	1.812	20	30		GDEDMO
C[C@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000288627996	532299765	/nfs/dbraw/zinc/29/97/65/532299765.db2.gz	DULXUSRVVMHPIZ-ZUZCIYMTSA-N	1	1	391.269	1.858	20	30		GDEDMO
N#CC1(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)CCOCC1	ZINC000737674211	598582358	/nfs/dbraw/zinc/58/23/58/598582358.db2.gz	GXGGFYYQSMVKKT-UHFFFAOYSA-N	1	1	395.467	1.221	20	30		GDEDMO
CC(C)[C@@H](C#N)N1CC[NH+](CCC(=O)Nc2sccc2-c2nn[nH]n2)CC1	ZINC000735693037	598619718	/nfs/dbraw/zinc/61/97/18/598619718.db2.gz	VRMSOAJSXHLOCR-CQSZACIVSA-N	1	1	388.501	1.423	20	30		GDEDMO
Cc1cc(C)c(-c2nn[nH]n2)c(N2CCN(c3oc(C4CC4)nc3C#N)CC2)[nH+]1	ZINC000737247061	598744558	/nfs/dbraw/zinc/74/45/58/598744558.db2.gz	YJWROBMGKUWRJQ-UHFFFAOYSA-N	1	1	391.439	1.942	20	30		GDEDMO
C=CCCC[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000823893960	608384148	/nfs/dbraw/zinc/38/41/48/608384148.db2.gz	CIQIMVQSGXHMGP-OAHLLOKOSA-N	1	1	390.513	1.918	20	30		GDEDMO
CC(C)CS(=O)(=O)N1CCC(NC(=O)[C@H](C)[NH+]2CCSCC2)CC1	ZINC000329389522	645310184	/nfs/dbraw/zinc/31/01/84/645310184.db2.gz	UNFUEMBIXYTFPV-AWEZNQCLSA-N	1	1	377.576	1.830	20	30		GDEDMO
C[C@@H](CNC(=O)c1sccc1S(=O)(=O)N(C)C)C[NH+]1CCOCC1	ZINC000330822371	645422939	/nfs/dbraw/zinc/42/29/39/645422939.db2.gz	DWPIJVQNKUPIEO-LBPRGKRZSA-N	1	1	375.516	1.271	20	30		GDEDMO
C[C@@H](NC(=O)COc1cccc(Br)c1C#N)[C@H]1C[N@H+](C)CCO1	ZINC000590680607	652140174	/nfs/dbraw/zinc/14/01/74/652140174.db2.gz	GSDPCZWXRVULQG-IAQYHMDHSA-N	1	1	382.258	1.535	20	30		GDEDMO
C[C@@H](NC(=O)COc1cccc(Br)c1C#N)[C@H]1C[N@@H+](C)CCO1	ZINC000590680607	652140183	/nfs/dbraw/zinc/14/01/83/652140183.db2.gz	GSDPCZWXRVULQG-IAQYHMDHSA-N	1	1	382.258	1.535	20	30		GDEDMO
CC[N@@H+](C)C[C@@H](O)CN1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	ZINC000593969176	652265038	/nfs/dbraw/zinc/26/50/38/652265038.db2.gz	WQTONTHCRVAENS-QZTJIDSGSA-N	1	1	395.345	1.944	20	30		GDEDMO
N#Cc1cc(Br)ccc1Cn1cc(C[N@H+]2CCC[C@@H]2CO)nn1	ZINC000603242574	652688539	/nfs/dbraw/zinc/68/85/39/652688539.db2.gz	CZQANAPGFONMGU-MRXNPFEDSA-N	1	1	376.258	1.917	20	30		GDEDMO
N#Cc1cc(Br)ccc1Cn1cc(C[N@@H+]2CCC[C@@H]2CO)nn1	ZINC000603242574	652688544	/nfs/dbraw/zinc/68/85/44/652688544.db2.gz	CZQANAPGFONMGU-MRXNPFEDSA-N	1	1	376.258	1.917	20	30		GDEDMO
C=C(Br)CNC(=O)N[C@@H](C)C[NH+]1CCN(c2ccccn2)CC1	ZINC000735579921	654566566	/nfs/dbraw/zinc/56/65/66/654566566.db2.gz	NHWULSWWWVGBHJ-AWEZNQCLSA-N	1	1	382.306	1.800	20	30		GDEDMO
C#CCCN1CC[NH+](C[C@@H](O)COc2cc(F)cc(Br)c2)CC1	ZINC000784345445	654883679	/nfs/dbraw/zinc/88/36/79/654883679.db2.gz	FJKCSVKQKSTFPP-MRXNPFEDSA-N	1	1	385.277	1.969	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1	ZINC000729812200	654917651	/nfs/dbraw/zinc/91/76/51/654917651.db2.gz	OMDAOYQTIOYIAB-GJZGRUSLSA-N	1	1	382.507	1.542	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCCCNC(=O)c1ccc(Br)cc1	ZINC000730284094	654928120	/nfs/dbraw/zinc/92/81/20/654928120.db2.gz	PLDQRKPNUCWSSN-INIZCTEOSA-N	1	1	392.297	1.783	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCCCNC(=O)c1ccc(Br)cc1	ZINC000730284094	654928122	/nfs/dbraw/zinc/92/81/22/654928122.db2.gz	PLDQRKPNUCWSSN-INIZCTEOSA-N	1	1	392.297	1.783	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H]1COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1	ZINC000756545678	655022024	/nfs/dbraw/zinc/02/20/24/655022024.db2.gz	UKLRZHMSLFZVGZ-CQSZACIVSA-N	1	1	384.885	1.845	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1	ZINC000756545678	655022025	/nfs/dbraw/zinc/02/20/25/655022025.db2.gz	UKLRZHMSLFZVGZ-CQSZACIVSA-N	1	1	384.885	1.845	20	30		GDEDMO
C#C[C@@H](NC(=O)NC[C@@H]1C[N@H+](C)CCN1C)c1ccc(Br)cc1	ZINC000836296341	655138699	/nfs/dbraw/zinc/13/86/99/655138699.db2.gz	BTUOWUXTJICUPK-HZPDHXFCSA-N	1	1	379.302	1.668	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N(C)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21	ZINC000838623761	655221071	/nfs/dbraw/zinc/22/10/71/655221071.db2.gz	LKTZCJZMPNENAM-HNNXBMFYSA-N	1	1	383.901	1.765	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)N(C)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21	ZINC000838623761	655221073	/nfs/dbraw/zinc/22/10/73/655221073.db2.gz	LKTZCJZMPNENAM-HNNXBMFYSA-N	1	1	383.901	1.765	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccs1	ZINC000818606584	655377395	/nfs/dbraw/zinc/37/73/95/655377395.db2.gz	YCAIKXLNXAUNNM-HNNXBMFYSA-N	1	1	383.539	1.363	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[N@H+](C)C[C@@H]2C(C)C)s1	ZINC000820172468	655404262	/nfs/dbraw/zinc/40/42/62/655404262.db2.gz	VWHVIIOQTSYGKN-OAHLLOKOSA-N	1	1	385.555	1.554	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)[C@@H]2CC[N@H+](C)C[C@@H]2C)s1	ZINC000820231773	655405439	/nfs/dbraw/zinc/40/54/39/655405439.db2.gz	HVVKKXKBCGPZRW-DZGCQCFKSA-N	1	1	385.555	1.554	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CCCC[N@H+](C)C2)s1	ZINC000824910057	655482086	/nfs/dbraw/zinc/48/20/86/655482086.db2.gz	DIAYKXKKNLHDTN-AWEZNQCLSA-N	1	1	385.555	1.603	20	30		GDEDMO
CN(CC[NH+]1CC2(C1)CCOCC2)S(=O)(=O)c1ccc(C#N)c(Cl)c1	ZINC000867859468	656126617	/nfs/dbraw/zinc/12/66/17/656126617.db2.gz	RCBWUHKPMVRFHX-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
CON=C(C(=O)NC[C@@H](C)[N@@H+]1CCc2sccc2C1)c1csc(N)n1	ZINC000873983441	656435756	/nfs/dbraw/zinc/43/57/56/656435756.db2.gz	CKKBONVMASLDKM-SNVBAGLBSA-N	1	1	379.511	1.700	20	30		GDEDMO
CON=C(C(=O)NC[C@@H](C)[N@H+]1CCc2sccc2C1)c1csc(N)n1	ZINC000873983441	656435759	/nfs/dbraw/zinc/43/57/59/656435759.db2.gz	CKKBONVMASLDKM-SNVBAGLBSA-N	1	1	379.511	1.700	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)c2nscc2I)C1	ZINC000923554449	656570748	/nfs/dbraw/zinc/57/07/48/656570748.db2.gz	HIUFVACDGYYUGQ-SECBINFHSA-N	1	1	375.235	1.575	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)c2nscc2I)C1	ZINC000923554449	656570751	/nfs/dbraw/zinc/57/07/51/656570751.db2.gz	HIUFVACDGYYUGQ-SECBINFHSA-N	1	1	375.235	1.575	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)C1	ZINC000923582566	656571763	/nfs/dbraw/zinc/57/17/63/656571763.db2.gz	IMMGSOGDHCEIQA-LSDHHAIUSA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)C1	ZINC000923582566	656571767	/nfs/dbraw/zinc/57/17/67/656571767.db2.gz	IMMGSOGDHCEIQA-LSDHHAIUSA-N	1	1	381.523	1.115	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)CNC(=O)c2ccc(Br)cc2)C1	ZINC000923593924	656573955	/nfs/dbraw/zinc/57/39/55/656573955.db2.gz	DTVCNHNUFYRNTI-OAHLLOKOSA-N	1	1	378.270	1.393	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)CNC(=O)c2ccc(Br)cc2)C1	ZINC000923593924	656573962	/nfs/dbraw/zinc/57/39/62/656573962.db2.gz	DTVCNHNUFYRNTI-OAHLLOKOSA-N	1	1	378.270	1.393	20	30		GDEDMO
N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](CCn2cnnn2)CC1	ZINC000878331769	656719047	/nfs/dbraw/zinc/71/90/47/656719047.db2.gz	ZZYYGWRJWHKPHK-HNNXBMFYSA-N	1	1	376.262	1.318	20	30		GDEDMO
C#CC[C@@H](CO)NC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000879818384	656831940	/nfs/dbraw/zinc/83/19/40/656831940.db2.gz	OGUFYDWRCNDSCF-ZDUSSCGKSA-N	1	1	396.289	1.102	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)CCN1c1nc(C#N)c(Cl)s1	ZINC001051195796	657765084	/nfs/dbraw/zinc/76/50/84/657765084.db2.gz	DOAQINKGTIUFMZ-HNCHTBHHSA-N	1	1	383.905	1.471	20	30		GDEDMO
C[C@@H]1[C@@H](NC(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)CCN1c1nc(C#N)c(Cl)s1	ZINC001051195796	657765088	/nfs/dbraw/zinc/76/50/88/657765088.db2.gz	DOAQINKGTIUFMZ-HNCHTBHHSA-N	1	1	383.905	1.471	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C1	ZINC000905571100	659466251	/nfs/dbraw/zinc/46/62/51/659466251.db2.gz	MVHYEVIHQAZROS-HNNXBMFYSA-N	1	1	380.539	1.321	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C1	ZINC000905571100	659466254	/nfs/dbraw/zinc/46/62/54/659466254.db2.gz	MVHYEVIHQAZROS-HNNXBMFYSA-N	1	1	380.539	1.321	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1	ZINC000906886951	659609402	/nfs/dbraw/zinc/60/94/02/659609402.db2.gz	GBZRLPALBBKLAP-QWHCGFSZSA-N	1	1	377.491	1.914	20	30		GDEDMO
N#Cc1sc2ccccc2c1S(=O)(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000906886951	659609411	/nfs/dbraw/zinc/60/94/11/659609411.db2.gz	GBZRLPALBBKLAP-QWHCGFSZSA-N	1	1	377.491	1.914	20	30		GDEDMO
C=C(Br)C[NH2+][C@@H]1CN(C(=O)[C@@H]2C[C@H]2C2CC2)C[C@@H]1n1ccnn1	ZINC001070293580	677680356	/nfs/dbraw/zinc/68/03/56/677680356.db2.gz	UDZYVMCCOBSBKM-YJNKXOJESA-N	1	1	380.290	1.574	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ncc5c(C#N)c[nH]c5n4)C3)O2)CC1	ZINC001164896136	721427167	/nfs/dbraw/zinc/42/71/67/721427167.db2.gz	QPCSAWLTKQTTFQ-UWJYYQICSA-N	1	1	395.511	1.595	20	30		GDEDMO
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3C[N@H+](Cc4cc(F)ccc4-c4nn[nH]n4)C[C@H]32)c1	ZINC001571307764	946425285	/nfs/dbraw/zinc/42/52/85/946425285.db2.gz	HAKCAAVCYUXOGZ-QLPKVWCKSA-N	1	1	392.398	1.066	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@H]2CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)[C@@H]2C)c1	ZINC001573291872	946924005	/nfs/dbraw/zinc/92/40/05/946924005.db2.gz	LGNOUVNZJOEJDD-KUHUBIRLSA-N	1	1	387.447	1.636	20	30		GDEDMO
C=C(C)CC[N@H+](CCOC)C1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1	ZINC001573293794	946967321	/nfs/dbraw/zinc/96/73/21/946967321.db2.gz	JSNUCUVJKHRVOI-UHFFFAOYSA-N	1	1	387.488	1.714	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC(C[N@@H+](C)Cc2cc(-c3nn[nH]n3)ccc2F)CC1	ZINC001573564444	946992865	/nfs/dbraw/zinc/99/28/65/946992865.db2.gz	ITCLQERYUNGDGN-ZDUSSCGKSA-N	1	1	385.447	1.836	20	30		GDEDMO
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@H]([N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)C1	ZINC001573295763	947028296	/nfs/dbraw/zinc/02/82/96/947028296.db2.gz	UHFUAXBHCNFHSC-QYZOEREBSA-N	1	1	396.495	1.881	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573566983	947036714	/nfs/dbraw/zinc/03/67/14/947036714.db2.gz	IQAWGUHEDPPBPV-XJKSGUPXSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573566983	947036723	/nfs/dbraw/zinc/03/67/23/947036723.db2.gz	IQAWGUHEDPPBPV-XJKSGUPXSA-N	1	1	385.447	1.978	20	30		GDEDMO
C=CC(C)(C)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@@H]1O	ZINC001573305704	947157857	/nfs/dbraw/zinc/15/78/57/947157857.db2.gz	TXBFXSDMRGLEGR-OLZOCXBDSA-N	1	1	376.486	1.192	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@@H](C)[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309418	947197754	/nfs/dbraw/zinc/19/77/54/947197754.db2.gz	IQUWLUSBDXPURZ-XIKOKIGWSA-N	1	1	376.436	1.269	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@@H](C)[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309418	947197762	/nfs/dbraw/zinc/19/77/62/947197762.db2.gz	IQUWLUSBDXPURZ-XIKOKIGWSA-N	1	1	376.436	1.269	20	30		GDEDMO
CN(Cc1cccc(C#N)c1)C[C@H](O)C[N@@H+](C)Cc1cccc(-c2nn[nH]n2)c1	ZINC000825976572	947390152	/nfs/dbraw/zinc/39/01/52/947390152.db2.gz	LXKWPHGPHDWATA-FQEVSTJZSA-N	1	1	391.479	1.663	20	30		GDEDMO
CN(Cc1cccc(-c2nn[nH]n2)c1)C[C@@H](O)C[N@H+](C)Cc1cccc(C#N)c1	ZINC000825976572	947390169	/nfs/dbraw/zinc/39/01/69/947390169.db2.gz	LXKWPHGPHDWATA-FQEVSTJZSA-N	1	1	391.479	1.663	20	30		GDEDMO
CN(Cc1cccc(-c2nn[nH]n2)c1)C[C@@H](O)C[N@@H+](C)Cc1cccc(C#N)c1	ZINC000825976572	947390184	/nfs/dbraw/zinc/39/01/84/947390184.db2.gz	LXKWPHGPHDWATA-FQEVSTJZSA-N	1	1	391.479	1.663	20	30		GDEDMO
C=CCCOCC(=O)NC[C@@H]1CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573335955	947494595	/nfs/dbraw/zinc/49/45/95/947494595.db2.gz	GKOJHHJXUNZUJD-INIZCTEOSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=CCCOCC(=O)NC[C@@H]1CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573335955	947494602	/nfs/dbraw/zinc/49/46/02/947494602.db2.gz	GKOJHHJXUNZUJD-INIZCTEOSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=CCOCC[N@H+]1CC[C@@H]2[C@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001573349149	947592474	/nfs/dbraw/zinc/59/24/74/947592474.db2.gz	ZIXOFPGOMBYRGR-RHSMWYFYSA-N	1	1	385.472	1.324	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)CC1	ZINC001573350623	947598774	/nfs/dbraw/zinc/59/87/74/947598774.db2.gz	HRZYIPOLRZJMDM-MSOLQXFVSA-N	1	1	382.468	1.492	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](C)[N@@H+](CC)Cc1ccccc1-c1nn[nH]n1	ZINC001573352245	947630134	/nfs/dbraw/zinc/63/01/34/947630134.db2.gz	ZPGBHEHPRDEPIN-OLMNPRSZSA-N	1	1	384.484	1.784	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCC[N@H+]1Cc1ccc(C#N)cc1	ZINC001575886485	949885459	/nfs/dbraw/zinc/88/54/59/949885459.db2.gz	MOLCDGVSJZRIRC-GUYCJALGSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H](CNC(=O)c1ccc(C#N)[nH]1)[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001575017446	950996370	/nfs/dbraw/zinc/99/63/70/950996370.db2.gz	GKLSRJRETMMWBC-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1F)C2	ZINC001571230346	953176307	/nfs/dbraw/zinc/17/63/07/953176307.db2.gz	VWDSCUQUFIXNKO-CYBMUJFWSA-N	1	1	383.431	1.590	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1	ZINC000064443261	530750322	/nfs/dbraw/zinc/75/03/22/530750322.db2.gz	OGQDLFYHWXNQCI-UHFFFAOYSA-N	1	1	392.297	1.737	20	30		GDEDMO
CN(C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000155314985	531199384	/nfs/dbraw/zinc/19/93/84/531199384.db2.gz	POMYUXUYKDDDAL-UHFFFAOYSA-N	1	1	384.933	1.858	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)s1	ZINC000293925010	531452922	/nfs/dbraw/zinc/45/29/22/531452922.db2.gz	HGUACLVEMIJJHB-NSHDSACASA-N	1	1	386.315	1.700	20	30		GDEDMO
C[C@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000294239845	531468551	/nfs/dbraw/zinc/46/85/51/531468551.db2.gz	YGHVWMWWPPLZJG-ZUZCIYMTSA-N	1	1	391.269	1.858	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2cccc(Br)c2C#N)CC[N@@H+]1CCO	ZINC000450817240	531512752	/nfs/dbraw/zinc/51/27/52/531512752.db2.gz	XLDGIYDABSLSAY-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@@H]1CN(C(=O)COc2cccc(Br)c2C#N)CC[N@H+]1CCO	ZINC000450817240	531512756	/nfs/dbraw/zinc/51/27/56/531512756.db2.gz	XLDGIYDABSLSAY-GFCCVEGCSA-N	1	1	382.258	1.225	20	30		GDEDMO
C[C@@H](CO)[N@H+]1CCCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000451084145	531544461	/nfs/dbraw/zinc/54/44/61/531544461.db2.gz	JHOKQVPXDREUBB-ZDUSSCGKSA-N	1	1	396.285	1.615	20	30		GDEDMO
N#CCc1ccc(S(=O)(=O)NCCC[N@H+]2CCC[C@@H]2C(N)=O)c(Cl)c1	ZINC000451177942	531561837	/nfs/dbraw/zinc/56/18/37/531561837.db2.gz	YUQCPCBCJCQVPU-CQSZACIVSA-N	1	1	384.889	1.024	20	30		GDEDMO
N#CCc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H]2C(N)=O)c(Cl)c1	ZINC000451177942	531561845	/nfs/dbraw/zinc/56/18/45/531561845.db2.gz	YUQCPCBCJCQVPU-CQSZACIVSA-N	1	1	384.889	1.024	20	30		GDEDMO
CN1CCO[C@@H](C[N-]S(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000295381145	531569711	/nfs/dbraw/zinc/56/97/11/531569711.db2.gz	AOMJYJLJGWSLPQ-JTQLQIEISA-N	1	1	392.250	1.069	20	30		GDEDMO
C[N@H+]1CC[C@@H](CNS(=O)(=O)c2cc(Br)c(C#N)cc2F)C1	ZINC000416492688	531645100	/nfs/dbraw/zinc/64/51/00/531645100.db2.gz	AZNRGOYROFGZKJ-VIFPVBQESA-N	1	1	376.251	1.690	20	30		GDEDMO
C[N@@H+]1C[C@H]2[C@@H](CCN2C(=O)C(=O)Nc2cccc(C#N)c2Br)C1	ZINC000591415331	531722008	/nfs/dbraw/zinc/72/20/08/531722008.db2.gz	QPSQCMLMEUUGKA-AAEUAGOBSA-N	1	1	377.242	1.422	20	30		GDEDMO
C[NH+]1CCN(c2ncc(Br)cc2NC(=O)CSCC#N)CC1	ZINC000456598637	531921665	/nfs/dbraw/zinc/92/16/65/531921665.db2.gz	VTKZXVZDSIONGZ-UHFFFAOYSA-N	1	1	384.303	1.791	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)NC[C@H]2CC[N@H+](C3CC3)C2)c1Br	ZINC000419651348	531947545	/nfs/dbraw/zinc/94/75/45/531947545.db2.gz	PDSIKTVHWVNSTM-LLVKDONJSA-N	1	1	391.269	1.860	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CCC[N@H+]1C	ZINC000419679891	531953548	/nfs/dbraw/zinc/95/35/48/531953548.db2.gz	QEYNFXUEJDCYSD-ZYHUDNBSSA-N	1	1	379.258	1.858	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)NCC[NH+]2CCSCC2)c1Br	ZINC000419691768	531956147	/nfs/dbraw/zinc/95/61/47/531956147.db2.gz	FYUXRQHOHLOFLM-UHFFFAOYSA-N	1	1	397.298	1.424	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)N1CCC([N@H+]2CC[C@@H](O)C2)CC1	ZINC000598450744	531982184	/nfs/dbraw/zinc/98/21/84/531982184.db2.gz	IEDLCXGJVHKGSD-OAHLLOKOSA-N	1	1	378.270	1.992	20	30		GDEDMO
Cn1cc[nH+]c1N1CCC(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1	ZINC000370623506	531997017	/nfs/dbraw/zinc/99/70/17/531997017.db2.gz	ZAJKHLWABDBRPW-UHFFFAOYSA-N	1	1	379.873	1.892	20	30		GDEDMO
C[N@H+]1CCC[C@@H](N2CCN(S(=O)(=O)c3cccc(Cl)c3C#N)CC2)C1	ZINC000377749096	532271616	/nfs/dbraw/zinc/27/16/16/532271616.db2.gz	YRHAYDZJBBMMJY-CQSZACIVSA-N	1	1	382.917	1.612	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822823270	599284826	/nfs/dbraw/zinc/28/48/26/599284826.db2.gz	ODSFSATVJUONNA-UHFFFAOYSA-N	1	1	391.395	1.364	20	30		GDEDMO
N#Cc1c(F)cccc1N1CC[NH+](C[C@H](O)c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000822818831	606853502	/nfs/dbraw/zinc/85/35/02/606853502.db2.gz	HCLWHDDAQINMCI-IBGZPJMESA-N	1	1	393.426	1.733	20	30		GDEDMO
C[N@@H+](CCCOc1ccc(C#N)cc1)CCCc1[nH]nc(N)c1-c1nn[nH]n1	ZINC000825923502	608033927	/nfs/dbraw/zinc/03/39/27/608033927.db2.gz	KJKVTHYBCUJZFW-UHFFFAOYSA-N	1	1	381.444	1.377	20	30		GDEDMO
C[N@H+]1CCC[C@H]1CNC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1	ZINC000330132605	645343337	/nfs/dbraw/zinc/34/33/37/645343337.db2.gz	LMBNDYCAJIAMAK-JTQLQIEISA-N	1	1	378.424	1.687	20	30		GDEDMO
C[C@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@H+]1C	ZINC000499037202	648073494	/nfs/dbraw/zinc/07/34/94/648073494.db2.gz	QJCGMWTWQKGTJC-GWCFXTLKSA-N	1	1	379.258	1.858	20	30		GDEDMO
C#CCOc1cccc(Cl)c1C[NH2+]CCNS(=O)(=O)Cc1ccon1	ZINC000778177207	654735598	/nfs/dbraw/zinc/73/55/98/654735598.db2.gz	QMDRCHLALBGAIW-UHFFFAOYSA-N	1	1	383.857	1.549	20	30		GDEDMO
O=C1Nc2cccc(Cl)c2C1=NNC(=S)NCCC[NH+]1CCOCC1	ZINC000750919699	654864260	/nfs/dbraw/zinc/86/42/60/654864260.db2.gz	PIJQDITUJIDDJM-UHFFFAOYSA-N	1	1	381.889	1.183	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCCC[N@H+]1CCc2ccccc2C1	ZINC000787713472	654971232	/nfs/dbraw/zinc/97/12/32/654971232.db2.gz	YRIYJXQRUZRLBM-UHFFFAOYSA-N	1	1	380.286	1.576	20	30		GDEDMO
COC(=O)C1(C#N)CC[NH+](C[C@@H](O)COc2ccc(Br)cc2)CC1	ZINC000831687866	654992221	/nfs/dbraw/zinc/99/22/21/654992221.db2.gz	XXACOOKYPQSADB-CQSZACIVSA-N	1	1	397.269	1.968	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCCNS(=O)(=O)c1ccc(Cl)cc1C	ZINC000804743403	655000600	/nfs/dbraw/zinc/00/06/00/655000600.db2.gz	VBRYGAFPNIBYBT-HNNXBMFYSA-N	1	1	383.901	1.141	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCCNS(=O)(=O)c1ccc(Cl)cc1C	ZINC000804743403	655000603	/nfs/dbraw/zinc/00/06/03/655000603.db2.gz	VBRYGAFPNIBYBT-HNNXBMFYSA-N	1	1	383.901	1.141	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1ccc(N2CCCS2(=O)=O)cc1Cl	ZINC000818595763	655377092	/nfs/dbraw/zinc/37/70/92/655377092.db2.gz	MWSDZGUZNPGCPB-UHFFFAOYSA-N	1	1	383.901	1.565	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)C[C@H]2CCC[N@@H+](C)C2)s1	ZINC000820024367	655401393	/nfs/dbraw/zinc/40/13/93/655401393.db2.gz	ZIPCIHWWIYZNHH-AWEZNQCLSA-N	1	1	385.555	1.555	20	30		GDEDMO
C#CCC[NH+]1CCC(NC(=O)c2cnc(I)c(O)c2)CC1	ZINC000820197311	655404958	/nfs/dbraw/zinc/40/49/58/655404958.db2.gz	MMUFYGHNHJZWDW-UHFFFAOYSA-N	1	1	399.232	1.609	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCC[N@@H+]2CCCC2(C)C)s1	ZINC000823468672	655463765	/nfs/dbraw/zinc/46/37/65/655463765.db2.gz	ULUBWCYGFXYMKL-UHFFFAOYSA-N	1	1	385.555	1.746	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)COc2ccc(C#N)c(Br)c2)CC1	ZINC000825548729	655490812	/nfs/dbraw/zinc/49/08/12/655490812.db2.gz	FRHMNUWSZPRCHN-UHFFFAOYSA-N	1	1	376.254	1.867	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000867549419	656081868	/nfs/dbraw/zinc/08/18/68/656081868.db2.gz	MVRVDMCLIPQGIV-ZIAGYGMSSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000867549419	656081870	/nfs/dbraw/zinc/08/18/70/656081870.db2.gz	MVRVDMCLIPQGIV-ZIAGYGMSSA-N	1	1	375.897	1.547	20	30		GDEDMO
CN1CC[NH+](C2CCN(S(=O)(=O)c3ccc(C#N)cc3Cl)CC2)CC1	ZINC000867817107	656121012	/nfs/dbraw/zinc/12/10/12/656121012.db2.gz	UIQWNZBTNFZVBA-UHFFFAOYSA-N	1	1	382.917	1.612	20	30		GDEDMO
CN(CC[NH+]1CC2(C1)CCOCC2)S(=O)(=O)c1ccc(Cl)cc1C#N	ZINC000867859194	656126651	/nfs/dbraw/zinc/12/66/51/656126651.db2.gz	MYSPXSZKMFHERX-UHFFFAOYSA-N	1	1	383.901	1.945	20	30		GDEDMO
C[N@H+]1CCC[C@H]2[C@H]1CCN2C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000874369872	656465856	/nfs/dbraw/zinc/46/58/56/656465856.db2.gz	WBUXLEGWKAZMOU-CABCVRRESA-N	1	1	391.269	1.954	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)C1	ZINC000923587585	656572568	/nfs/dbraw/zinc/57/25/68/656572568.db2.gz	ZYCRUIZLNZZQIR-NWDGAFQWSA-N	1	1	398.326	1.843	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)C1	ZINC000923587585	656572572	/nfs/dbraw/zinc/57/25/72/656572572.db2.gz	ZYCRUIZLNZZQIR-NWDGAFQWSA-N	1	1	398.326	1.843	20	30		GDEDMO
CC[C@@H]1[C@@H](C(=O)N[C@@H]2CN(c3snc(Cl)c3C#N)C[C@H]2O)CC[N@H+]1C	ZINC001041387448	657756628	/nfs/dbraw/zinc/75/66/28/657756628.db2.gz	HGULVMKLDOWTKN-WKSBVSIWSA-N	1	1	383.905	1.064	20	30		GDEDMO
CCOC(=O)N1C[C@H]([NH2+]Cc2cc(C#N)ccc2Br)[C@@H](CO)C1	ZINC000898348468	658927776	/nfs/dbraw/zinc/92/77/76/658927776.db2.gz	ODAJUJZSRUBACI-HIFRSBDPSA-N	1	1	382.258	1.860	20	30		GDEDMO
N#Cc1ncc(Cl)nc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164742844	720818122	/nfs/dbraw/zinc/81/81/22/720818122.db2.gz	RABNUMQTACIUMD-ZMSDIMECSA-N	1	1	398.902	1.973	20	30		GDEDMO
N#Cc1cc(Cl)nnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164741285	720819375	/nfs/dbraw/zinc/81/93/75/720819375.db2.gz	NCLPMWOWGMCBJF-YESZJQIVSA-N	1	1	398.902	1.973	20	30		GDEDMO
Cn1cc(CN2CC[C@@H]3CN(c4ncc5c(c4C#N)CCC[NH2+]C5)C[C@@H]3C2)cn1	ZINC001164770416	721073557	/nfs/dbraw/zinc/07/35/57/721073557.db2.gz	PXOVWCYXHRKNAW-MJGOQNOKSA-N	1	1	391.523	1.681	20	30		GDEDMO
N#Cc1cc([N+](=O)[O-])cnc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1	ZINC001164866996	721078175	/nfs/dbraw/zinc/07/81/75/721078175.db2.gz	WINZXWNPICKAML-ROUUACIJSA-N	1	1	380.408	1.736	20	30		GDEDMO
Cn1cc(C[N@H+]2CC[C@@H]3CN(c4nc(C#N)c(C#N)nc4Cl)C[C@@H]3C2)cn1	ZINC001164762497	721134046	/nfs/dbraw/zinc/13/40/46/721134046.db2.gz	CRIKIQZDOWCJJE-KGLIPLIRSA-N	1	1	382.859	1.565	20	30		GDEDMO
N#Cc1ccc([N+](=O)[O-])c(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)n1	ZINC001164982153	722116924	/nfs/dbraw/zinc/11/69/24/722116924.db2.gz	WCGSPECUSVUBID-QFBILLFUSA-N	1	1	394.435	1.984	20	30		GDEDMO
COc1cc(C#N)nc(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)c1	ZINC001164997565	722234603	/nfs/dbraw/zinc/23/46/03/722234603.db2.gz	QCYFORJHSIMJOF-UHFFFAOYSA-N	1	1	379.468	1.109	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ccc4[nH]c(C#N)cc4n2)CC3)CC1	ZINC001165001618	722237191	/nfs/dbraw/zinc/23/71/91/722237191.db2.gz	KNLYBZTZUNSSPW-UHFFFAOYSA-N	1	1	388.479	1.582	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ncc(CC#N)cc2Cl)CC3)CC1	ZINC001165002566	722239215	/nfs/dbraw/zinc/23/92/15/722239215.db2.gz	VPEIUDPMRCPJAJ-UHFFFAOYSA-N	1	1	397.914	1.948	20	30		GDEDMO
C=C(Br)C[N@@H+]1C[C@@H]2[C@@H](CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)[C@@H]2C1	ZINC001571307297	946423235	/nfs/dbraw/zinc/42/32/35/946423235.db2.gz	CSOVFPMXTFFHAD-CNDDSTCGSA-N	1	1	392.261	1.011	20	30		GDEDMO
C#CCC[NH+]1CCN([C@@H](C)C(=O)Nc2sc3c(c2-c2nn[nH]n2)CCC3)CC1	ZINC000823844652	946490654	/nfs/dbraw/zinc/49/06/54/946490654.db2.gz	FJYCSGNNGAKPRD-ZDUSSCGKSA-N	1	1	399.524	1.385	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N1CC[C@H]2C[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573285812	946788919	/nfs/dbraw/zinc/78/89/19/946788919.db2.gz	OAXAPPCUDXAAKI-QIIPPGSGSA-N	1	1	398.442	1.077	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)NC[C@@H]1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573286845	946820685	/nfs/dbraw/zinc/82/06/85/946820685.db2.gz	JBYDAMBTYPUQPS-KBPBESRZSA-N	1	1	388.497	1.295	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573288512	946866263	/nfs/dbraw/zinc/86/62/63/946866263.db2.gz	VAYJGIRTFOAWHR-XJKSGUPXSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)C1	ZINC001573288512	946866274	/nfs/dbraw/zinc/86/62/74/946866274.db2.gz	VAYJGIRTFOAWHR-XJKSGUPXSA-N	1	1	386.431	1.125	20	30		GDEDMO
C#Cc1cncc(C(=O)NCC2C[NH+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)c1	ZINC001573292164	946927639	/nfs/dbraw/zinc/92/76/39/946927639.db2.gz	PHFACCHFDAGWFD-UHFFFAOYSA-N	1	1	391.410	1.244	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1cc(F)ccc1-c1nn[nH]n1)C2	ZINC001573561383	946961609	/nfs/dbraw/zinc/96/16/09/946961609.db2.gz	JZLVYWZFZLZXSN-CYBMUJFWSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(CC[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C2)C1	ZINC001573566731	947031456	/nfs/dbraw/zinc/03/14/56/947031456.db2.gz	GFCMYFVBVBEAIZ-YJYMSZOUSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21	ZINC001573570731	947091131	/nfs/dbraw/zinc/09/11/31/947091131.db2.gz	SNCNHDGQSANMPL-IIYDPXPESA-N	1	1	383.431	1.588	20	30		GDEDMO
C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573572067	947109445	/nfs/dbraw/zinc/10/94/45/947109445.db2.gz	DOEOLYKPTWDYFX-PRTUASRFSA-N	1	1	383.431	1.777	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@]12CCC[C@H]1[N@@H+](Cc1cc(F)ccc1-c1nn[nH]n1)CC2	ZINC001573572654	947115945	/nfs/dbraw/zinc/11/59/45/947115945.db2.gz	JEHYYIIEIDOPJW-SMNXXWJPSA-N	1	1	383.431	1.779	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)N[C@H]1CC[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)[C@@H]1C	ZINC001573308957	947186544	/nfs/dbraw/zinc/18/65/44/947186544.db2.gz	ACGWSVLVLZMANM-GFJSAUFNSA-N	1	1	388.447	1.412	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573584181	947213603	/nfs/dbraw/zinc/21/36/03/947213603.db2.gz	QZEBQSYUMOMBIN-LFVTVUPYSA-N	1	1	379.468	1.886	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N1CCC[C@H]([N@@H+](C)Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573310282	947220668	/nfs/dbraw/zinc/22/06/68/947220668.db2.gz	WBSJWHRUPVOFBI-FXAWDEMLSA-N	1	1	384.484	1.617	20	30		GDEDMO
C[C@H](C#N)C(=O)N[C@@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)C[C@H]1c1ccccc1	ZINC001573586037	947274021	/nfs/dbraw/zinc/27/40/21/947274021.db2.gz	XTMBOKRUJPAEOW-XOKHGSTOSA-N	1	1	388.435	1.510	20	30		GDEDMO
C=CCCOCC(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573335957	947495175	/nfs/dbraw/zinc/49/51/75/947495175.db2.gz	GKOJHHJXUNZUJD-MRXNPFEDSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=CCCOCC(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573335957	947495180	/nfs/dbraw/zinc/49/51/80/947495180.db2.gz	GKOJHHJXUNZUJD-MRXNPFEDSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=CCOCC(=O)NC[C@@H]1CCCC[N@@H+]1Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573343647	947562542	/nfs/dbraw/zinc/56/25/42/947562542.db2.gz	RNBAKHDPHPOZKQ-INIZCTEOSA-N	1	1	388.447	1.679	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](C)[N@@H+](C)Cc1ccc(F)c(-c2nn[nH]n2)c1	ZINC001573351313	947612992	/nfs/dbraw/zinc/61/29/92/947612992.db2.gz	QHBYTOODAOJRLJ-MRRJBJDNSA-N	1	1	388.447	1.533	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H]1CCCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573352049	947624290	/nfs/dbraw/zinc/62/42/90/947624290.db2.gz	YXPFYXSRJAGZND-OTWHNJEPSA-N	1	1	396.495	1.929	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@H+](C)Cc1cc(C#N)ccc1F	ZINC001574976231	950066553	/nfs/dbraw/zinc/06/65/53/950066553.db2.gz	OFZRMRXBSHBOBZ-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@@H+](C)Cc1cc(C#N)ccc1F	ZINC001574976231	950066586	/nfs/dbraw/zinc/06/65/86/950066586.db2.gz	OFZRMRXBSHBOBZ-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@H+](C)CC#Cc1ccc(F)cc1	ZINC001574989460	950367521	/nfs/dbraw/zinc/36/75/21/950367521.db2.gz	ZLJXCELUFKJDPV-CYBMUJFWSA-N	1	1	381.415	1.436	20	30		GDEDMO
C[C@H](CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)[N@@H+](C)CC#Cc1ccc(F)cc1	ZINC001574989460	950367544	/nfs/dbraw/zinc/36/75/44/950367544.db2.gz	ZLJXCELUFKJDPV-CYBMUJFWSA-N	1	1	381.415	1.436	20	30		GDEDMO
C[C@H](C[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1ccc(C#N)[nH]1	ZINC001574773759	950990755	/nfs/dbraw/zinc/99/07/55/950990755.db2.gz	ZWPCLZKZZYQLSE-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](C[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F)NC(=O)c1ccc(C#N)[nH]1	ZINC001574773759	950990765	/nfs/dbraw/zinc/99/07/65/950990765.db2.gz	ZWPCLZKZZYQLSE-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
CCNS(=O)(=O)[C@H]1CC[N@@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1	ZINC000179452058	530741541	/nfs/dbraw/zinc/74/15/41/530741541.db2.gz	HTVVXSAVMXIESM-AWEZNQCLSA-N	1	1	384.889	1.554	20	30		GDEDMO
C=C(C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000181295830	530781030	/nfs/dbraw/zinc/78/10/30/530781030.db2.gz	OOXOTTHVWXMVBV-UHFFFAOYSA-N	1	1	391.946	1.742	20	30		GDEDMO
COc1ccc(Br)c(-c2nnn(C[C@H](O)C[N@H+](C)CCC#N)n2)c1	ZINC000414141571	531433048	/nfs/dbraw/zinc/43/30/48/531433048.db2.gz	RFVWDCHFWIYEAA-LLVKDONJSA-N	1	1	395.261	1.318	20	30		GDEDMO
COc1ccc(Br)c(-c2nnn(C[C@H](O)C[N@@H+](C)CCC#N)n2)c1	ZINC000414141571	531433051	/nfs/dbraw/zinc/43/30/51/531433051.db2.gz	RFVWDCHFWIYEAA-LLVKDONJSA-N	1	1	395.261	1.318	20	30		GDEDMO
C[C@@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000294239842	531468690	/nfs/dbraw/zinc/46/86/90/531468690.db2.gz	YGHVWMWWPPLZJG-MEBBXXQBSA-N	1	1	391.269	1.858	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2cccnc2-n2cc(Br)cn2)CC1	ZINC000294612333	531487461	/nfs/dbraw/zinc/48/74/61/531487461.db2.gz	QWGKLBJFGCLPOU-UHFFFAOYSA-N	1	1	388.269	1.811	20	30		GDEDMO
N#Cc1cc(F)c(S(=O)(=O)N2CC[NH+]3CCC2CC3)cc1Br	ZINC000451446995	531618058	/nfs/dbraw/zinc/61/80/58/531618058.db2.gz	RKWWTNXVDVPNFA-UHFFFAOYSA-N	1	1	388.262	1.929	20	30		GDEDMO
C=CC[NH+]1CCC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](S(C)(=O)=O)C2)CC1	ZINC000660706166	531626258	/nfs/dbraw/zinc/62/62/58/531626258.db2.gz	IBUKQYSLDHSLAE-CHWSQXEVSA-N	1	1	383.436	1.254	20	30		GDEDMO
COCCN(CCC#N)S(=O)(=O)NC[C@H](C)[N@@H+]1CCc2sccc2C1	ZINC000282818371	531799173	/nfs/dbraw/zinc/79/91/73/531799173.db2.gz	LNMFNFJURMAMMG-AWEZNQCLSA-N	1	1	386.543	1.191	20	30		GDEDMO
COCCN(CCC#N)S(=O)(=O)NC[C@H](C)[N@H+]1CCc2sccc2C1	ZINC000282818371	531799182	/nfs/dbraw/zinc/79/91/82/531799182.db2.gz	LNMFNFJURMAMMG-AWEZNQCLSA-N	1	1	386.543	1.191	20	30		GDEDMO
CN(C)C(=O)C[N@@H+]1CCCN(Cc2ccc(C#N)cc2Br)CC1	ZINC000367957347	531880314	/nfs/dbraw/zinc/88/03/14/531880314.db2.gz	NKTQXNWPVMIMTN-UHFFFAOYSA-N	1	1	379.302	1.917	20	30		GDEDMO
CN(C)C(=O)C[N@H+]1CCCN(Cc2ccc(C#N)cc2Br)CC1	ZINC000367957347	531880319	/nfs/dbraw/zinc/88/03/19/531880319.db2.gz	NKTQXNWPVMIMTN-UHFFFAOYSA-N	1	1	379.302	1.917	20	30		GDEDMO
N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](CCC(=O)NC(N)=O)CC1	ZINC000299668962	532018303	/nfs/dbraw/zinc/01/83/03/532018303.db2.gz	MDAROYWZKNMZFC-CQSZACIVSA-N	1	1	394.273	1.216	20	30		GDEDMO
NS(=O)(=O)c1cccc(NC(=O)CC[N@H+]2CCS[C@H]3COCC[C@H]32)c1	ZINC000330177914	532117334	/nfs/dbraw/zinc/11/73/34/532117334.db2.gz	LCYHTYKAYKUVHS-CABCVRRESA-N	1	1	385.511	1.518	20	30		GDEDMO
C[C@@H]1C[C@@H](NC(=O)c2ccc(S(N)(=O)=O)c(Br)c2)CC[N@H+]1C	ZINC000330694901	532129618	/nfs/dbraw/zinc/12/96/18/532129618.db2.gz	ZETQDCNMAZDTNH-KOLCDFICSA-N	1	1	390.303	1.884	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CCN(C(=O)C(=O)Nc3ccc(C#N)c(Br)c3)[C@@H]2C1	ZINC000288254203	532276539	/nfs/dbraw/zinc/27/65/39/532276539.db2.gz	WMSFADYEYZFLHP-IAQYHMDHSA-N	1	1	391.269	1.812	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H]1C[N@H+](CC)CCO1	ZINC000735420843	599189358	/nfs/dbraw/zinc/18/93/58/599189358.db2.gz	UTTVSLNXSMPIKF-KRWDZBQOSA-N	1	1	385.472	1.285	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)NC[C@H]1C[N@@H+](CC)CCO1	ZINC000735420843	599189361	/nfs/dbraw/zinc/18/93/61/599189361.db2.gz	UTTVSLNXSMPIKF-KRWDZBQOSA-N	1	1	385.472	1.285	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@@H](C)[C@H]1C[N@H+](C)CCO1	ZINC000819742919	607302044	/nfs/dbraw/zinc/30/20/44/607302044.db2.gz	BSPJCJUZUIZREM-WMLDXEAASA-N	1	1	385.472	1.283	20	30		GDEDMO
C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)N[C@@H](C)[C@H]1C[N@@H+](C)CCO1	ZINC000819742919	607302045	/nfs/dbraw/zinc/30/20/45/607302045.db2.gz	BSPJCJUZUIZREM-WMLDXEAASA-N	1	1	385.472	1.283	20	30		GDEDMO
N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3ccc(-c4nn[nH]n4)cn3)CC2)cc1	ZINC000737712748	598458332	/nfs/dbraw/zinc/45/83/32/598458332.db2.gz	SDGIQIFXFCTRSJ-UHFFFAOYSA-N	1	1	388.435	1.481	20	30		GDEDMO
N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(-c4nn[nH]n4)cn3)CC2)cc1	ZINC000737712748	598458334	/nfs/dbraw/zinc/45/83/34/598458334.db2.gz	SDGIQIFXFCTRSJ-UHFFFAOYSA-N	1	1	388.435	1.481	20	30		GDEDMO
C#CCC[NH+]1CCN([C@@H](C)C(=O)Nc2ccc(-c3nn[nH]n3)c(Cl)c2)CC1	ZINC000823844642	608079885	/nfs/dbraw/zinc/07/98/85/608079885.db2.gz	FCBHNKGSSWHJCI-ZDUSSCGKSA-N	1	1	387.875	1.488	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC=C(c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000823925097	608461325	/nfs/dbraw/zinc/46/13/25/608461325.db2.gz	DKRUJJQNZGBZPK-CYBMUJFWSA-N	1	1	381.440	1.356	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC=C(c2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000823925097	608461326	/nfs/dbraw/zinc/46/13/26/608461326.db2.gz	DKRUJJQNZGBZPK-CYBMUJFWSA-N	1	1	381.440	1.356	20	30		GDEDMO
CSc1ccc([C@@H](CNS(=O)(=O)N2CCO[C@@H](C#N)C2)[NH+](C)C)cc1	ZINC000550023483	650587575	/nfs/dbraw/zinc/58/75/75/650587575.db2.gz	BOPTWLYOHOZDIF-GOEBONIOSA-N	1	1	384.527	1.070	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N[C@H]2CC[N@H+](C3CC3)C2)ccc1Br	ZINC000550838093	650597441	/nfs/dbraw/zinc/59/74/41/650597441.db2.gz	YGIVXAHMEUFNGU-LBPRGKRZSA-N	1	1	377.242	1.612	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)CCNS(=O)(=O)c2ccccc2Cl)CC1	ZINC000127895020	644727802	/nfs/dbraw/zinc/72/78/02/644727802.db2.gz	JRKDQPLXRZZHOO-UHFFFAOYSA-N	1	1	383.901	1.176	20	30		GDEDMO
CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)C1	ZINC000328947960	645291017	/nfs/dbraw/zinc/29/10/17/645291017.db2.gz	VYUUWHPHQNQFBC-HOTGVXAUSA-N	1	1	375.535	1.361	20	30		GDEDMO
C[C@@H]1CN(C(=O)NCc2ccc(S(C)(=O)=O)s2)C[C@@H]1[NH+]1CCOCC1	ZINC000329841492	645332471	/nfs/dbraw/zinc/33/24/71/645332471.db2.gz	KBEAIMKQGREQEN-OCCSQVGLSA-N	1	1	387.527	1.218	20	30		GDEDMO
CN(C[C@H]1CCC[N@H+]1C)C(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000421313284	646004758	/nfs/dbraw/zinc/00/47/58/646004758.db2.gz	WVHRJBDHVBJSAL-CYBMUJFWSA-N	1	1	379.258	1.812	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(S(=O)(=O)c3ccc(Br)c(C#N)c3)C[C@@H]2C1	ZINC000907261336	659712094	/nfs/dbraw/zinc/71/20/94/659712094.db2.gz	HHNJOHMYJQZEBY-YPMHNXCESA-N	1	1	384.299	1.893	20	30		GDEDMO
C[C@@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)CC[N@H+]1C	ZINC000499037204	648073882	/nfs/dbraw/zinc/07/38/82/648073882.db2.gz	QJCGMWTWQKGTJC-MFKMUULPSA-N	1	1	379.258	1.858	20	30		GDEDMO
C[N@H+]1CC[C@H](CNC(=O)C2CN(c3ccc(Br)cc3C#N)C2)C1	ZINC000592750896	652201499	/nfs/dbraw/zinc/20/14/99/652201499.db2.gz	DVVAQFCJFNZTCU-GFCCVEGCSA-N	1	1	377.286	1.825	20	30		GDEDMO
C#CC[N@@H+](CCN1C(=O)CNC1=O)[C@H]1CCOc2ccc(Br)cc21	ZINC000733196614	654502171	/nfs/dbraw/zinc/50/21/71/654502171.db2.gz	DZOPMTPAOKVWRO-AWEZNQCLSA-N	1	1	392.253	1.760	20	30		GDEDMO
C#CC[N@H+](CCN1C(=O)CNC1=O)[C@H]1CCOc2ccc(Br)cc21	ZINC000733196614	654502174	/nfs/dbraw/zinc/50/21/74/654502174.db2.gz	DZOPMTPAOKVWRO-AWEZNQCLSA-N	1	1	392.253	1.760	20	30		GDEDMO
COc1cc(C=NNC(=S)NCCC[NH+]2CCOCC2)ccc1SC	ZINC000746486451	654762820	/nfs/dbraw/zinc/76/28/20/654762820.db2.gz	AWKTWJLWXRIPHD-UHFFFAOYSA-N	1	1	382.555	1.937	20	30		GDEDMO
CCOC(=O)COc1c(Br)cc(C)cc1C=NNC1=[NH+]C[C@H](C)N1	ZINC000781594887	654811055	/nfs/dbraw/zinc/81/10/55/654811055.db2.gz	JXEZZIXQTFKAPA-NSHDSACASA-N	1	1	397.273	1.971	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](C)CCOc2ccc(Br)cc2)CC1	ZINC000748809982	654813849	/nfs/dbraw/zinc/81/38/49/654813849.db2.gz	OIUQVDSLAKQHJK-UHFFFAOYSA-N	1	1	394.313	1.537	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)CCOc2ccc(Br)cc2)CC1	ZINC000748809982	654813852	/nfs/dbraw/zinc/81/38/52/654813852.db2.gz	OIUQVDSLAKQHJK-UHFFFAOYSA-N	1	1	394.313	1.537	20	30		GDEDMO
C=CCN1CCC([NH2+]Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)CC1	ZINC000730018928	654923455	/nfs/dbraw/zinc/92/34/55/654923455.db2.gz	CDGYMDMYEFZGTO-OAHLLOKOSA-N	1	1	386.949	1.945	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1	ZINC000756545675	655021999	/nfs/dbraw/zinc/02/19/99/655021999.db2.gz	UKLRZHMSLFZVGZ-AWEZNQCLSA-N	1	1	384.885	1.845	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1	ZINC000756545675	655022001	/nfs/dbraw/zinc/02/20/01/655022001.db2.gz	UKLRZHMSLFZVGZ-AWEZNQCLSA-N	1	1	384.885	1.845	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H]1CCC[N@H+]1Cc1ccccc1	ZINC000806425781	655065007	/nfs/dbraw/zinc/06/50/07/655065007.db2.gz	OGANQLCWXULIIS-OAHLLOKOSA-N	1	1	380.286	1.792	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@@H](CO)Cc1ccc(Br)cc1	ZINC000838623437	655220998	/nfs/dbraw/zinc/22/09/98/655220998.db2.gz	BPKJMXPDKRKCFV-INIZCTEOSA-N	1	1	396.329	1.854	20	30		GDEDMO
C#C[C@H]([NH2+][C@@H](C)c1ccc(Br)c(S(N)(=O)=O)c1)[C@@H]1CCCO1	ZINC000797584235	655246481	/nfs/dbraw/zinc/24/64/81/655246481.db2.gz	MHAYPFVQMWYUPP-BPNCWPANSA-N	1	1	387.299	1.928	20	30		GDEDMO
Cc1cc(Br)cc2c1NC(=O)C2=NNCCC[NH+]1CCOCC1	ZINC000799489217	655292371	/nfs/dbraw/zinc/29/23/71/655292371.db2.gz	PQLHSWBIGIKCON-UHFFFAOYSA-N	1	1	381.274	1.726	20	30		GDEDMO
C[C@@H]1CCC[N@H+]1CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1	ZINC000815530845	655299081	/nfs/dbraw/zinc/29/90/81/655299081.db2.gz	ZVAUZHDSQPKWRX-LLVKDONJSA-N	1	1	379.258	1.860	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000818615388	655377566	/nfs/dbraw/zinc/37/75/66/655377566.db2.gz	MCFTUDPGBOPRIL-UHFFFAOYSA-N	1	1	397.273	1.865	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](C[N@H+](C)CC)C2)s1	ZINC000820401613	655409445	/nfs/dbraw/zinc/40/94/45/655409445.db2.gz	COKAFOVNBNBMCA-AWEZNQCLSA-N	1	1	385.555	1.555	20	30		GDEDMO
C=C(C)COc1cc(C[NH2+]CCS(=O)(=O)N=S(C)(C)=O)ccc1OC	ZINC000922492506	656483663	/nfs/dbraw/zinc/48/36/63/656483663.db2.gz	WFWDLXOBCIKRAZ-UHFFFAOYSA-N	1	1	390.527	1.797	20	30		GDEDMO
CC#CCS(=O)(=O)c1cccc(C(=O)NC[C@]2([NH+](C)C)CCSC2)c1	ZINC000934078795	657335767	/nfs/dbraw/zinc/33/57/67/657335767.db2.gz	MPCPNIZZPSFUPG-GOSISDBHSA-N	1	1	380.535	1.651	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[N@H+](CC)C[C@@H]2C)s1	ZINC000910271267	659966917	/nfs/dbraw/zinc/96/69/17/659966917.db2.gz	NRPLNPRWUSGXAT-AWEZNQCLSA-N	1	1	385.555	1.698	20	30		GDEDMO
COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncnc2ccc(C#N)cc21	ZINC001164700407	719844872	/nfs/dbraw/zinc/84/48/72/719844872.db2.gz	KHRVDHLJDSCKKC-IERDGZPVSA-N	1	1	395.463	1.734	20	30		GDEDMO
CC(C)[N@@H+]1[C@@H]2CCN(c3cnc(C#N)c(C#N)n3)C[C@@H]2C[C@H]1Cn1cccn1	ZINC001164840729	720615834	/nfs/dbraw/zinc/61/58/34/720615834.db2.gz	QLGTYSVNMINXDW-TXPKVOOTSA-N	1	1	376.468	1.794	20	30		GDEDMO
C=CCNC(=O)c1cccnc1N1CC[N@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1	ZINC001164737147	720759441	/nfs/dbraw/zinc/75/94/41/720759441.db2.gz	ABCSADXDIWHSJY-HOTGVXAUSA-N	1	1	380.452	1.129	20	30		GDEDMO
N#Cc1nc(Cl)cnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164741197	720816821	/nfs/dbraw/zinc/81/68/21/720816821.db2.gz	MGGGUWKTBSZKQG-BFYDXBDKSA-N	1	1	398.902	1.973	20	30		GDEDMO
N#Cc1cnc(Cl)nc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164745083	720817778	/nfs/dbraw/zinc/81/77/78/720817778.db2.gz	WCVXMABMUGPQMA-DJIMGWMZSA-N	1	1	398.902	1.973	20	30		GDEDMO
COc1ccnc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1C#N	ZINC001164746049	720823617	/nfs/dbraw/zinc/82/36/17/720823617.db2.gz	XRVRUGMAKLVEIF-ZIFCJYIRSA-N	1	1	393.495	1.933	20	30		GDEDMO
N#Cc1c[nH]c2nc(N3CC[N@H+]4C[C@H](OCc5cccnc5)C[C@@H]4C3)ncc12	ZINC001164865767	721123727	/nfs/dbraw/zinc/12/37/27/721123727.db2.gz	PHDKYLLFFITNIN-IAGOWNOFSA-N	1	1	375.436	1.704	20	30		GDEDMO
C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ncc(Cl)nc4C#N)C3)O2)CC1	ZINC001164892250	721392466	/nfs/dbraw/zinc/39/24/66/721392466.db2.gz	SJOGYKXRZLPLEK-KXBFYZLASA-N	1	1	390.919	1.767	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4ncc5c(C#N)c[nH]c5n4)C3)O2)CC1	ZINC001164896133	721426740	/nfs/dbraw/zinc/42/67/40/721426740.db2.gz	QPCSAWLTKQTTFQ-UTKZUKDTSA-N	1	1	395.511	1.595	20	30		GDEDMO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]2[C@H]1CC[N@@H+]2CCN(C)C	ZINC001164929495	721856478	/nfs/dbraw/zinc/85/64/78/721856478.db2.gz	QEHPDLQRJPZCBU-JKSUJKDBSA-N	1	1	391.903	1.998	20	30		GDEDMO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]2[C@H]1CC[N@H+]2CCN(C)C	ZINC001164929495	721856479	/nfs/dbraw/zinc/85/64/79/721856479.db2.gz	QEHPDLQRJPZCBU-JKSUJKDBSA-N	1	1	391.903	1.998	20	30		GDEDMO
CC(C)(C)OC(=O)[C@@H](C#N)c1nccnc1N1C[C@@H]2C[N@H+](CC3CC3)C[C@H](C1)O2	ZINC001164967668	722076893	/nfs/dbraw/zinc/07/68/93/722076893.db2.gz	IJQRFDNGMQUGKG-BBWFWOEESA-N	1	1	399.495	1.725	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ncc([N+](=O)[O-])cc2C#N)CC3)CC1	ZINC001164996806	722232240	/nfs/dbraw/zinc/23/22/40/722232240.db2.gz	JPMVKVVUSWPTGA-UHFFFAOYSA-N	1	1	394.439	1.008	20	30		GDEDMO
C#CCCCCCC(=O)N[C@@H]1C[N@H+](Cc2ccccc2-c2nn[nH]n2)C[C@H]1O	ZINC001573283437	946714721	/nfs/dbraw/zinc/71/47/21/946714721.db2.gz	UCNLVQLAQVFALH-QZTJIDSGSA-N	1	1	382.468	1.112	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N1C[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@@]2(C)C1	ZINC001573285863	946789638	/nfs/dbraw/zinc/78/96/38/946789638.db2.gz	PNEQVXBSLBUMAH-KLHJMIIUSA-N	1	1	394.479	1.185	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C2)C1	ZINC001573566690	947028708	/nfs/dbraw/zinc/02/87/08/947028708.db2.gz	FLABYRMBXVGDNI-BFUOFWGJSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCCC[C@@H]1C[N@@H+](C)Cc1ccc(-c2nn[nH]n2)c(F)c1	ZINC001573566771	947031845	/nfs/dbraw/zinc/03/18/45/947031845.db2.gz	GYCHKXPMCJWRMZ-UKRRQHHQSA-N	1	1	385.447	1.978	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H]2[C@H]1CC[N@H+]2Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567970	947062518	/nfs/dbraw/zinc/06/25/18/947062518.db2.gz	VULIYICCKZYTQT-CSMYWGQOSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)CC[C@@H]2C1	ZINC001573570413	947087174	/nfs/dbraw/zinc/08/71/74/947087174.db2.gz	NZPCANRZAPYCMA-NFAWXSAZSA-N	1	1	383.431	1.446	20	30		GDEDMO
C[C@@H](C#N)C(=O)NCc1ccccc1CN(C)c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573585064	947243809	/nfs/dbraw/zinc/24/38/09/947243809.db2.gz	KASUMQTXXLHCPC-ZDUSSCGKSA-N	1	1	376.424	1.674	20	30		GDEDMO
C=CCCC(=O)NC[C@H]1C[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CCCO1	ZINC001573327506	947390340	/nfs/dbraw/zinc/39/03/40/947390340.db2.gz	HDNRTTBKKLIWGL-INIZCTEOSA-N	1	1	388.447	1.679	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1ccccc1-c1nn[nH]n1	ZINC001575883887	949827856	/nfs/dbraw/zinc/82/78/56/949827856.db2.gz	HIZNMDRHXSUFOQ-GUYCJALGSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1Nc1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001576215938	950719971	/nfs/dbraw/zinc/71/99/71/950719971.db2.gz	WWHBHCYBUZWHNC-CJNGLKHVSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1Nc1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001576215938	950719987	/nfs/dbraw/zinc/71/99/87/950719987.db2.gz	WWHBHCYBUZWHNC-CJNGLKHVSA-N	1	1	375.440	1.851	20	30		GDEDMO
Cc1sc(NC(=O)C[N@H+](C)C2CCN(S(C)(=O)=O)CC2)c(C#N)c1C	ZINC000121685326	530960160	/nfs/dbraw/zinc/96/01/60/530960160.db2.gz	OQFDOHVQELPTMF-UHFFFAOYSA-N	1	1	384.527	1.531	20	30		GDEDMO
CC[NH+]=C(NC[C@H]1CN(C)CCN1C)N(C)Cc1cc(Br)cn1C	ZINC000261788418	531099349	/nfs/dbraw/zinc/09/93/49/531099349.db2.gz	QCEZTIBVGLUPBZ-INIZCTEOSA-N	1	1	399.381	1.431	20	30		GDEDMO
CC[NH+]=C(NC[C@@H]1CN(C)CCN1C)N(C)Cc1cc(Br)cn1C	ZINC000261788423	531099543	/nfs/dbraw/zinc/09/95/43/531099543.db2.gz	QCEZTIBVGLUPBZ-MRXNPFEDSA-N	1	1	399.381	1.431	20	30		GDEDMO
C[N@@H+]1CCCN(S(=O)(=O)c2cccc(NC(=O)CSCC#N)c2)CC1	ZINC000264055456	531166375	/nfs/dbraw/zinc/16/63/75/531166375.db2.gz	RBKDVSZTWLDGSE-UHFFFAOYSA-N	1	1	382.511	1.208	20	30		GDEDMO
C[N@H+]1CCCN(S(=O)(=O)c2cccc(NC(=O)CSCC#N)c2)CC1	ZINC000264055456	531166377	/nfs/dbraw/zinc/16/63/77/531166377.db2.gz	RBKDVSZTWLDGSE-UHFFFAOYSA-N	1	1	382.511	1.208	20	30		GDEDMO
C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(CCNC(=O)OC)s2)CC1	ZINC000276445112	531208276	/nfs/dbraw/zinc/20/82/76/531208276.db2.gz	FXZCVBGMRYLGHO-UHFFFAOYSA-N	1	1	387.527	1.575	20	30		GDEDMO
CC[N@H+]1CCCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1	ZINC000293716409	531439392	/nfs/dbraw/zinc/43/93/92/531439392.db2.gz	MGWDFTGHKOCIHS-UHFFFAOYSA-N	1	1	379.258	1.813	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1	ZINC000293925007	531452734	/nfs/dbraw/zinc/45/27/34/531452734.db2.gz	HGUACLVEMIJJHB-LLVKDONJSA-N	1	1	386.315	1.700	20	30		GDEDMO
C=CCNC(=O)C(=O)Nc1cc(Br)ccc1N1CC[N@H+](C)C[C@@H]1C	ZINC000453568720	531814969	/nfs/dbraw/zinc/81/49/69/531814969.db2.gz	XUALTNXEAPAOGX-LBPRGKRZSA-N	1	1	395.301	1.830	20	30		GDEDMO
C=CCC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000467295558	532060412	/nfs/dbraw/zinc/06/04/12/532060412.db2.gz	QSPHXLYWKUCJSW-UHFFFAOYSA-N	1	1	391.946	1.742	20	30		GDEDMO
NS(=O)(=O)c1cccc(NC(=O)CC[N@H+]2CCS[C@H]3COCC[C@@H]32)c1	ZINC000330177915	532116957	/nfs/dbraw/zinc/11/69/57/532116957.db2.gz	LCYHTYKAYKUVHS-GJZGRUSLSA-N	1	1	385.511	1.518	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000275637575	532303900	/nfs/dbraw/zinc/30/39/00/532303900.db2.gz	KCCDJYYLXGIIAD-GFCCVEGCSA-N	1	1	377.388	1.576	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000275637575	532303902	/nfs/dbraw/zinc/30/39/02/532303902.db2.gz	KCCDJYYLXGIIAD-GFCCVEGCSA-N	1	1	377.388	1.576	20	30		GDEDMO
C=CC[N@H+](Cc1ccc(OCC(N)=O)cc1)Cc1cccc(-c2nn[nH]n2)c1	ZINC000735419040	598248505	/nfs/dbraw/zinc/24/85/05/598248505.db2.gz	PEEZYOWNXBYZKS-UHFFFAOYSA-N	1	1	378.436	1.919	20	30		GDEDMO
N#Cc1cccc(CN2CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H](O)C2)c1	ZINC000826386634	607958977	/nfs/dbraw/zinc/95/89/77/607958977.db2.gz	MPVQEYKEJOFWJJ-FQEVSTJZSA-N	1	1	389.463	1.417	20	30		GDEDMO
CS(=O)(=O)N1CC[C@@H](C[NH+]2CCN(c3ccc(C#N)cc3Cl)CC2)C1	ZINC000554844670	650682352	/nfs/dbraw/zinc/68/23/52/650682352.db2.gz	ZHYWTGJHBFOKGE-HNNXBMFYSA-N	1	1	382.917	1.615	20	30		GDEDMO
CCOCCC[N@H+]1CC[C@H](NC(=O)N2CCS(=O)(=O)C[C@@H]2C)[C@@H](C)C1	ZINC000330810037	645421120	/nfs/dbraw/zinc/42/11/20/645421120.db2.gz	JHYADJSMWOGOST-JYJNAYRXSA-N	1	1	375.535	1.156	20	30		GDEDMO
CCOCCC[N@H+]1CC[C@H](NC(=O)N2CCS(=O)(=O)[C@H](C)C2)[C@@H](C)C1	ZINC000330873397	645431920	/nfs/dbraw/zinc/43/19/20/645431920.db2.gz	CWVDYERHRALLQK-XHSDSOJGSA-N	1	1	375.535	1.156	20	30		GDEDMO
CN(C[C@H]1CCC[N@H+]1C)C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000421296738	646002292	/nfs/dbraw/zinc/00/22/92/646002292.db2.gz	KFOAWKCVIAKGHT-CYBMUJFWSA-N	1	1	379.258	1.812	20	30		GDEDMO
C=CC[C@@H](CO)NC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000455897129	647391494	/nfs/dbraw/zinc/39/14/94/647391494.db2.gz	LKZFJTKMFVOQKU-ZDUSSCGKSA-N	1	1	398.305	1.654	20	30		GDEDMO
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	ZINC000594478666	652304631	/nfs/dbraw/zinc/30/46/31/652304631.db2.gz	VQPSSWOVYCOLMD-QWHCGFSZSA-N	1	1	375.372	1.017	20	30		GDEDMO
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	ZINC000594478666	652304635	/nfs/dbraw/zinc/30/46/35/652304635.db2.gz	VQPSSWOVYCOLMD-QWHCGFSZSA-N	1	1	375.372	1.017	20	30		GDEDMO
CCN(C(=O)C(=O)Nc1cccc(C#N)c1Br)[C@@H]1CC[N@@H+](C)C1	ZINC000595109698	652393099	/nfs/dbraw/zinc/39/30/99/652393099.db2.gz	FMLQNIXCPBGHDO-GFCCVEGCSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#CCCOCC[NH+]1CCN(c2ncc(I)cn2)CC1	ZINC000602956480	652661615	/nfs/dbraw/zinc/66/16/15/652661615.db2.gz	RIZBJNQQAGUKHJ-UHFFFAOYSA-N	1	1	387.225	1.133	20	30		GDEDMO
C#CCNC(=O)CN1CC[NH+](CCOc2ccc(Br)cc2)CC1	ZINC000728573585	654890123	/nfs/dbraw/zinc/89/01/23/654890123.db2.gz	RKYCPBCXXJAQMN-UHFFFAOYSA-N	1	1	380.286	1.195	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000785866824	654927050	/nfs/dbraw/zinc/92/70/50/654927050.db2.gz	VWSGOEAEOCDBRZ-TXEJJXNPSA-N	1	1	376.295	1.015	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000785866824	654927053	/nfs/dbraw/zinc/92/70/53/654927053.db2.gz	VWSGOEAEOCDBRZ-TXEJJXNPSA-N	1	1	376.295	1.015	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@H](c1ccc(C)o1)[NH+]1CCCC1	ZINC000804176174	654990149	/nfs/dbraw/zinc/99/01/49/654990149.db2.gz	FAJOESSMAZKEBO-CYBMUJFWSA-N	1	1	384.274	1.866	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Br)cc(F)c1OC	ZINC000815082182	655285979	/nfs/dbraw/zinc/28/59/79/655285979.db2.gz	CTZWNHVQCANNLU-UHFFFAOYSA-N	1	1	393.278	1.830	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Br	ZINC000815083196	655286302	/nfs/dbraw/zinc/28/63/02/655286302.db2.gz	PRHDCETZNMNAKL-UHFFFAOYSA-N	1	1	390.259	1.591	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H](C[N@H+](C)CC)C2)s1	ZINC000820401615	655409398	/nfs/dbraw/zinc/40/93/98/655409398.db2.gz	COKAFOVNBNBMCA-CQSZACIVSA-N	1	1	385.555	1.555	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(CC)[C@@H]2CC[N@@H+](CC)C2)s1	ZINC000824442102	655475270	/nfs/dbraw/zinc/47/52/70/655475270.db2.gz	JSYBHYZDNSGVPX-CQSZACIVSA-N	1	1	385.555	1.698	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F	ZINC000848456097	655491865	/nfs/dbraw/zinc/49/18/65/655491865.db2.gz	APNMIAUDQYTINO-UHFFFAOYSA-N	1	1	376.837	1.499	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)Cc1cc(F)ccc1Br	ZINC000849395596	655526919	/nfs/dbraw/zinc/52/69/19/655526919.db2.gz	XWOLPWYCFVUHBR-UHFFFAOYSA-N	1	1	377.279	1.963	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)C1	ZINC000923592690	656573427	/nfs/dbraw/zinc/57/34/27/656573427.db2.gz	BRNAGGSDFZMKPS-INIZCTEOSA-N	1	1	392.297	1.783	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)C1	ZINC000923592690	656573431	/nfs/dbraw/zinc/57/34/31/656573431.db2.gz	BRNAGGSDFZMKPS-INIZCTEOSA-N	1	1	392.297	1.783	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2cc(Br)c(N)c([N+](=O)[O-])c2)CC1	ZINC000931344321	657091752	/nfs/dbraw/zinc/09/17/52/657091752.db2.gz	JHAFQRBVHNBHBK-UHFFFAOYSA-N	1	1	381.230	1.721	20	30		GDEDMO
C[C@H](O)C[N@@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@H](C)C1	ZINC000883103456	657271151	/nfs/dbraw/zinc/27/11/51/657271151.db2.gz	VEAATGYXMVGXMJ-MNOVXSKESA-N	1	1	382.262	1.635	20	30		GDEDMO
C[C@H](O)C[N@H+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)[C@H](C)C1	ZINC000883103456	657271157	/nfs/dbraw/zinc/27/11/57/657271157.db2.gz	VEAATGYXMVGXMJ-MNOVXSKESA-N	1	1	382.262	1.635	20	30		GDEDMO
CN(C)CC[N@@H+](C)CCCNC(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883109544	657272189	/nfs/dbraw/zinc/27/21/89/657272189.db2.gz	UKAOTVNPKOYZOC-UHFFFAOYSA-N	1	1	383.294	1.721	20	30		GDEDMO
CN(CCCNC(=O)Nc1ccc(Br)c(C#N)n1)CC[NH+](C)C	ZINC000883109544	657272192	/nfs/dbraw/zinc/27/21/92/657272192.db2.gz	UKAOTVNPKOYZOC-UHFFFAOYSA-N	1	1	383.294	1.721	20	30		GDEDMO
C#CCNC(=O)CC[N@@H+]1CCn2c(c(Br)nc2C(F)(F)F)C1	ZINC000934325604	657352935	/nfs/dbraw/zinc/35/29/35/657352935.db2.gz	PQISUMCRJRGKBY-UHFFFAOYSA-N	1	1	379.180	1.620	20	30		GDEDMO
C#CCNC(=O)CC[N@H+]1CCn2c(c(Br)nc2C(F)(F)F)C1	ZINC000934325604	657352939	/nfs/dbraw/zinc/35/29/39/657352939.db2.gz	PQISUMCRJRGKBY-UHFFFAOYSA-N	1	1	379.180	1.620	20	30		GDEDMO
CCOC(=O)N1C[C@H](CO)[C@H]([NH2+]Cc2cc(C#N)ccc2Br)C1	ZINC000898348469	658927708	/nfs/dbraw/zinc/92/77/08/658927708.db2.gz	ODAJUJZSRUBACI-UKRRQHHQSA-N	1	1	382.258	1.860	20	30		GDEDMO
COCC[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(C#N)c(Br)c1	ZINC000903575636	659346959	/nfs/dbraw/zinc/34/69/59/659346959.db2.gz	KJAAOCSITWHMMH-GFCCVEGCSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccc(C#N)c(Br)c1	ZINC000903575637	659347178	/nfs/dbraw/zinc/34/71/78/659347178.db2.gz	KJAAOCSITWHMMH-LBPRGKRZSA-N	1	1	388.287	1.320	20	30		GDEDMO
C=C(Cl)CSc1nc(C)c(CC(=O)NC[C@@]2(CO)COCC[NH2+]2)s1	ZINC000913183690	660072804	/nfs/dbraw/zinc/07/28/04/660072804.db2.gz	JSBVBSCOLFRILR-OAHLLOKOSA-N	1	1	391.946	1.306	20	30		GDEDMO
C[N@@H+]1CCO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)C1	ZINC001054935776	677679553	/nfs/dbraw/zinc/67/95/53/677679553.db2.gz	YTMBXSGJVITTSO-RHYQMDGZSA-N	1	1	381.889	1.225	20	30		GDEDMO
C[N@H+]1CCO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)C1	ZINC001054935776	677679554	/nfs/dbraw/zinc/67/95/54/677679554.db2.gz	YTMBXSGJVITTSO-RHYQMDGZSA-N	1	1	381.889	1.225	20	30		GDEDMO
N#Cc1c2c(cnc1N1CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C1)CCCC2	ZINC001164751199	720805057	/nfs/dbraw/zinc/80/50/57/720805057.db2.gz	XJMCIMHHTLBPSC-DLBZAZTESA-N	1	1	376.464	1.964	20	30		GDEDMO
COc1nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1C#N	ZINC001164743787	720818596	/nfs/dbraw/zinc/81/85/96/720818596.db2.gz	SINJTNHBLXTTMU-KBAYOESNSA-N	1	1	394.483	1.328	20	30		GDEDMO
COc1cc(C#N)nc(N2CC[C@@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)c1	ZINC001164890409	721415891	/nfs/dbraw/zinc/41/58/91/721415891.db2.gz	SNPKLOZLGYNZIO-GHTZIAJQSA-N	1	1	385.512	1.727	20	30		GDEDMO
Cc1cnc(N2CC[C@@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)c(C=NO)c1	ZINC001164899426	721427286	/nfs/dbraw/zinc/42/72/86/721427286.db2.gz	YLAMUFFLDPUMBR-PZJWPPBQSA-N	1	1	387.528	1.964	20	30		GDEDMO
N#Cc1ncc(N2CCC3(CC2)COCC[N@@H+](Cc2ccncc2)C3)nc1C#N	ZINC001164959966	722060315	/nfs/dbraw/zinc/06/03/15/722060315.db2.gz	ATIXIAQJIHRISL-UHFFFAOYSA-N	1	1	389.463	1.734	20	30		GDEDMO
COc1nc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)ncc1C#N	ZINC001164974597	722107121	/nfs/dbraw/zinc/10/71/21/722107121.db2.gz	AQNLBSWQSCILIG-WMZOPIPTSA-N	1	1	380.452	1.479	20	30		GDEDMO
COc1nc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)ncc1C#N	ZINC001164974594	722107205	/nfs/dbraw/zinc/10/72/05/722107205.db2.gz	AQNLBSWQSCILIG-FUHWJXTLSA-N	1	1	380.452	1.479	20	30		GDEDMO
CC(C)[C@@H]1CN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC[N@@H+]1Cc1ccccc1	ZINC001571295543	946166502	/nfs/dbraw/zinc/16/65/02/946166502.db2.gz	XCDURDJWCMTMKT-KRWDZBQOSA-N	1	1	389.467	1.875	20	30		GDEDMO
CC(C)[C@@H]1CN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC[N@H+]1Cc1ccccc1	ZINC001571295543	946166514	/nfs/dbraw/zinc/16/65/14/946166514.db2.gz	XCDURDJWCMTMKT-KRWDZBQOSA-N	1	1	389.467	1.875	20	30		GDEDMO
C[N@H+](Cc1ccccc1)CC1CCN(c2cnc(-c3nn[nH]n3)c(C#N)n2)CC1	ZINC001571295522	946167524	/nfs/dbraw/zinc/16/75/24/946167524.db2.gz	WLEYRKAGSMAWGP-UHFFFAOYSA-N	1	1	389.467	1.877	20	30		GDEDMO
N#Cc1cccc(C[N@@H+]2CCC[C@H](CNC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)c1	ZINC001571299157	946241722	/nfs/dbraw/zinc/24/17/22/946241722.db2.gz	OOHVRJVEBOXVOV-MRXNPFEDSA-N	1	1	390.451	1.708	20	30		GDEDMO
CC1(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC[NH+](Cc2ccccc2C#N)CC1	ZINC001571299432	946250810	/nfs/dbraw/zinc/25/08/10/946250810.db2.gz	RCHIUNLPSNGZPL-UHFFFAOYSA-N	1	1	390.451	1.851	20	30		GDEDMO
C#CCN(C)c1nnc(-c2cccc(-c3nn[nH]n3)c2)n1CC[N@@H+]1CC=CCC1	ZINC001573282950	946702081	/nfs/dbraw/zinc/70/20/81/946702081.db2.gz	OAEASFVBIAVUMD-UHFFFAOYSA-N	1	1	389.467	1.457	20	30		GDEDMO
C#CCO[C@H](C)C(=O)N(CC[N@@H+](C)Cc1ccc(-c2nn[nH]n2)s1)C(C)C	ZINC001573285087	946768652	/nfs/dbraw/zinc/76/86/52/946768652.db2.gz	CPZKQRDKCVGVCA-CQSZACIVSA-N	1	1	390.513	1.635	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@@H](C)C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)nc1	ZINC001573289435	946886504	/nfs/dbraw/zinc/88/65/04/946886504.db2.gz	YXUMYSNIRQIAQJ-LBPRGKRZSA-N	1	1	381.465	1.555	20	30		GDEDMO
C#Cc1ccc(C(=O)N[C@H]2CCC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)nc1	ZINC001573290191	946899081	/nfs/dbraw/zinc/89/90/81/946899081.db2.gz	GLWHCQTUCAIGLF-SFHVURJKSA-N	1	1	387.447	1.637	20	30		GDEDMO
C#Cc1cncc(C(=O)NCCC[N@H+](CC)Cc2ccc(-c3nn[nH]n3)cc2)c1	ZINC001573292078	946928469	/nfs/dbraw/zinc/92/84/69/946928469.db2.gz	OFZMKUCEHTVBEF-UHFFFAOYSA-N	1	1	389.463	1.885	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)[C@@H]2C)c1	ZINC001573292316	946930749	/nfs/dbraw/zinc/93/07/49/946930749.db2.gz	SVUSZFSEZBRZAQ-WBMJQRKESA-N	1	1	393.476	1.697	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)s1)C2	ZINC001573564065	946987442	/nfs/dbraw/zinc/98/74/42/946987442.db2.gz	FGBRMZWXDDMPIS-ACJLOTCBSA-N	1	1	385.497	1.902	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC2(C[NH+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)CC1	ZINC001573565214	947004679	/nfs/dbraw/zinc/00/46/79/947004679.db2.gz	OXZSPSZTTKYVED-CYBMUJFWSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC2(C[NH+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)CC1	ZINC001573565215	947005571	/nfs/dbraw/zinc/00/55/71/947005571.db2.gz	OXZSPSZTTKYVED-ZDUSSCGKSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2[C@H]1CC[N@H+]2Cc1ccc(-c2nn[nH]n2)cc1F	ZINC001573567217	947037925	/nfs/dbraw/zinc/03/79/25/947037925.db2.gz	KFBIHZGOMLKRAV-OAUYIBNBSA-N	1	1	383.431	1.731	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N(C)CC[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309058	947192255	/nfs/dbraw/zinc/19/22/55/947192255.db2.gz	CHZDWWBGCWUUSR-GOSISDBHSA-N	1	1	376.436	1.223	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N(C)CC[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001573309058	947192261	/nfs/dbraw/zinc/19/22/61/947192261.db2.gz	CHZDWWBGCWUUSR-GOSISDBHSA-N	1	1	376.436	1.223	20	30		GDEDMO
C=C[C@](C)(O)CC(=O)NC[C@@H]1CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)s1	ZINC001573309500	947199946	/nfs/dbraw/zinc/19/99/46/947199946.db2.gz	JOFYJTJDAHGHCU-SJCJKPOMSA-N	1	1	376.486	1.336	20	30		GDEDMO
C[C@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(-c2nn[nH]n2)s1	ZINC001573584442	947221696	/nfs/dbraw/zinc/22/16/96/947221696.db2.gz	WAUOMHCIRCRIFU-YIYPIFLZSA-N	1	1	385.497	1.947	20	30		GDEDMO
C[C@@H](C#N)C(=O)N[C@]12CCC[C@H]1C[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1F)C2	ZINC001573584938	947240677	/nfs/dbraw/zinc/24/06/77/947240677.db2.gz	AWJACHNALMIBGH-ODYMNIRHSA-N	1	1	383.431	1.636	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)NCC1C[NH+](Cc2cc(-c3nn[nH]n3)ccc2F)C1	ZINC001573335830	947489785	/nfs/dbraw/zinc/48/97/85/947489785.db2.gz	FCEFCFUURGAERE-CYBMUJFWSA-N	1	1	388.447	1.535	20	30		GDEDMO
C=CCCOCC(=O)N[C@@H](C)C1C[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573337642	947520668	/nfs/dbraw/zinc/52/06/68/947520668.db2.gz	ZQNHDQYTEOTFGM-ZDUSSCGKSA-N	1	1	388.447	1.535	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001574982787	950183139	/nfs/dbraw/zinc/18/31/39/950183139.db2.gz	GZVCIIWAOQKXFR-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1cc(-c2nn[nH]n2)ccc1F	ZINC001574982787	950183150	/nfs/dbraw/zinc/18/31/50/950183150.db2.gz	GZVCIIWAOQKXFR-LLVKDONJSA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1Nc1cnc(-c2nn[nH]n2)c(C#N)n1	ZINC001576213523	950632491	/nfs/dbraw/zinc/63/24/91/950632491.db2.gz	BQLHGXMLNDCXLX-CJNGLKHVSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1Nc1cnc(-c2nn[nH]n2)c(C#N)n1	ZINC001576213523	950632502	/nfs/dbraw/zinc/63/25/02/950632502.db2.gz	BQLHGXMLNDCXLX-CJNGLKHVSA-N	1	1	375.440	1.851	20	30		GDEDMO
C=CCNc1nnc(SCC(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)s1	ZINC000019134025	530567808	/nfs/dbraw/zinc/56/78/08/530567808.db2.gz	KCZBMAWZIWKSMZ-CYBMUJFWSA-N	1	1	385.559	1.701	20	30		GDEDMO
CS(=O)(=O)N[C@H]1CC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCC3)C1	ZINC000116889792	530908790	/nfs/dbraw/zinc/90/87/90/530908790.db2.gz	AJJSQPQWBMSKKJ-NSHDSACASA-N	1	1	382.511	1.061	20	30		GDEDMO
Cn1cc(C[NH+]2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)cc1C#N	ZINC000191361639	530947435	/nfs/dbraw/zinc/94/74/35/530947435.db2.gz	BPUZRTRPLFMGOU-UHFFFAOYSA-N	1	1	378.420	1.685	20	30		GDEDMO
N#Cc1ccc(Br)c(C[N@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c1	ZINC000191788146	530954685	/nfs/dbraw/zinc/95/46/85/530954685.db2.gz	FUOOSHIXNYUBHM-LBPRGKRZSA-N	1	1	387.303	1.326	20	30		GDEDMO
N#Cc1ccc(Br)c(C[N@@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c1	ZINC000191788146	530954686	/nfs/dbraw/zinc/95/46/86/530954686.db2.gz	FUOOSHIXNYUBHM-LBPRGKRZSA-N	1	1	387.303	1.326	20	30		GDEDMO
N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@H]([NH+]3CC=CC3)C2)c1	ZINC000155251050	531198144	/nfs/dbraw/zinc/19/81/44/531198144.db2.gz	VYRAHVVISGJOOE-AWEZNQCLSA-N	1	1	382.283	1.956	20	30		GDEDMO
N#CCCSc1ccccc1NC(=O)C(=O)NCC[NH+]1CCSCC1	ZINC000264864442	531202979	/nfs/dbraw/zinc/20/29/79/531202979.db2.gz	LHVOOYCRSCZPNF-UHFFFAOYSA-N	1	1	378.523	1.796	20	30		GDEDMO
CN(C)S(=O)(=O)n1ccnc1C[NH2+]CCSCc1ccccc1C#N	ZINC000290823698	531258483	/nfs/dbraw/zinc/25/84/83/531258483.db2.gz	HIFCTSAXNUHGQF-UHFFFAOYSA-N	1	1	379.511	1.432	20	30		GDEDMO
C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1cc(Br)ccc1OC	ZINC000293467491	531423276	/nfs/dbraw/zinc/42/32/76/531423276.db2.gz	UNZHPABEUSAGNH-UHFFFAOYSA-N	1	1	382.258	1.468	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1ccc(Br)cc1-n1cncn1	ZINC000294098009	531461980	/nfs/dbraw/zinc/46/19/80/531461980.db2.gz	YBBIHBHALPAPKB-UHFFFAOYSA-N	1	1	376.258	1.715	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)NCCC[NH+]1CCOCC1	ZINC000449050965	531465683	/nfs/dbraw/zinc/46/56/83/531465683.db2.gz	RKXHPYSBTFDRQM-UHFFFAOYSA-N	1	1	382.258	1.538	20	30		GDEDMO
C[N@H+]1CCC[C@H](N2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)C1	ZINC000362944937	531466795	/nfs/dbraw/zinc/46/67/95/531466795.db2.gz	KEOSOQULVQXMBT-HNNXBMFYSA-N	1	1	382.917	1.612	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCC[NH+]2CCC(O)CC2)cc1C(F)(F)F	ZINC000295385887	531571644	/nfs/dbraw/zinc/57/16/44/531571644.db2.gz	RDIGAWIMVNUIMY-UHFFFAOYSA-N	1	1	377.388	1.312	20	30		GDEDMO
C#CC[N@H+](CCC(=O)NC(N)=O)[C@@H]1CCOc2ccc(Br)cc21	ZINC000365205161	531628275	/nfs/dbraw/zinc/62/82/75/531628275.db2.gz	AYYVQKKDTMELQM-CYBMUJFWSA-N	1	1	380.242	1.793	20	30		GDEDMO
C[NH+]1CCN([C@@H](CNS(=O)(=O)CC(C)(C)CC#N)c2cccs2)CC1	ZINC000590745215	531695280	/nfs/dbraw/zinc/69/52/80/531695280.db2.gz	SUIVWOMAZRHMRH-HNNXBMFYSA-N	1	1	384.571	1.896	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N2CC[NH+](C3CCC3)CC2)c1Br	ZINC000419700248	531959277	/nfs/dbraw/zinc/95/92/77/531959277.db2.gz	SAJNZIDHPFFFTG-UHFFFAOYSA-N	1	1	391.269	1.956	20	30		GDEDMO
CCS(=O)(=O)C1CCN(C(=O)NCCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1	ZINC000331301411	532143540	/nfs/dbraw/zinc/14/35/40/532143540.db2.gz	VDBMTVBURGODAQ-GASCZTMLSA-N	1	1	375.535	1.299	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC1CCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000819702231	606593921	/nfs/dbraw/zinc/59/39/21/606593921.db2.gz	UTCUQMZIRRLJSR-SFHVURJKSA-N	1	1	379.468	1.049	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC1CCN(c2ccccc2-c2nn[nH]n2)CC1	ZINC000819702231	606593922	/nfs/dbraw/zinc/59/39/22/606593922.db2.gz	UTCUQMZIRRLJSR-SFHVURJKSA-N	1	1	379.468	1.049	20	30		GDEDMO
COCC[N@H+](Cc1ccc(C#N)cc1)C[C@@H](O)c1ccc(-c2nn[nH]n2)cc1	ZINC000821690327	606890378	/nfs/dbraw/zinc/89/03/78/606890378.db2.gz	FXVBWMADVSJUOC-LJQANCHMSA-N	1	1	378.436	1.920	20	30		GDEDMO
C[N@@H+](CCCOc1ccc(-c2nn[nH]n2)cc1)CCCc1[nH]nc(N)c1C#N	ZINC000825923624	608034288	/nfs/dbraw/zinc/03/42/88/608034288.db2.gz	PBTOPJYILXEVPN-UHFFFAOYSA-N	1	1	381.444	1.377	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@@H+](C)[C@@H](CO)c2cccc(Br)c2)CC1	ZINC000125595770	644715541	/nfs/dbraw/zinc/71/55/41/644715541.db2.gz	KEQURNSREDOXRS-KRWDZBQOSA-N	1	1	394.313	1.192	20	30		GDEDMO
C#CCN1CCN(C(=O)C[N@H+](C)[C@@H](CO)c2cccc(Br)c2)CC1	ZINC000125595770	644715542	/nfs/dbraw/zinc/71/55/42/644715542.db2.gz	KEQURNSREDOXRS-KRWDZBQOSA-N	1	1	394.313	1.192	20	30		GDEDMO
C[C@H](CNC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)C1CC1	ZINC000328843588	645281768	/nfs/dbraw/zinc/28/17/68/645281768.db2.gz	QPDWZVMTVGHSOO-GFCCVEGCSA-N	1	1	387.527	1.556	20	30		GDEDMO
CC(C)OCC[NH+]1CCC(NC(=O)N2C[C@@H](C)S(=O)(=O)[C@@H](C)C2)CC1	ZINC000329773590	645328900	/nfs/dbraw/zinc/32/89/00/645328900.db2.gz	LOYAHJMNRYUFRU-GASCZTMLSA-N	1	1	375.535	1.297	20	30		GDEDMO
O=C(NCC1([NH+]2CCSCC2)CCCCC1)N[C@H]1CCCS(=O)(=O)C1	ZINC000329816079	645330182	/nfs/dbraw/zinc/33/01/82/645330182.db2.gz	FGYWBSKUGQRNEC-HNNXBMFYSA-N	1	1	389.587	1.819	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2cc(Br)ccc2OC)CC1	ZINC000921440242	660300689	/nfs/dbraw/zinc/30/06/89/660300689.db2.gz	VWEYVSSLFYHNNO-UHFFFAOYSA-N	1	1	387.299	1.834	20	30		GDEDMO
CS(=O)(=O)[C@@H]1CC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1	ZINC000502901958	648177725	/nfs/dbraw/zinc/17/77/25/648177725.db2.gz	FJKYLCGRQOUEMS-GFCCVEGCSA-N	1	1	381.523	1.946	20	30		GDEDMO
CS(=O)(=O)[C@@H]1CC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1	ZINC000502901958	648177728	/nfs/dbraw/zinc/17/77/28/648177728.db2.gz	FJKYLCGRQOUEMS-GFCCVEGCSA-N	1	1	381.523	1.946	20	30		GDEDMO
C[N@H+]1CC[C@@]2(CCN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)C2)C1	ZINC000577422295	651728829	/nfs/dbraw/zinc/72/88/29/651728829.db2.gz	UHEHGSWXNCVODI-QGZVFWFLSA-N	1	1	391.269	1.813	20	30		GDEDMO
C=CCn1cc(C[NH2+]C[C@@H](O)COc2cc(F)cc(Br)c2)nn1	ZINC000580064921	651892423	/nfs/dbraw/zinc/89/24/23/651892423.db2.gz	XSEVBDUISQILRH-CQSZACIVSA-N	1	1	385.237	1.895	20	30		GDEDMO
N#Cc1ccc(OCC(=O)NC[C@@H]2C[N@H+]3CCN2CCC3)cc1Br	ZINC000597626135	652455126	/nfs/dbraw/zinc/45/51/26/652455126.db2.gz	NSSKTJVQQVGQRI-CQSZACIVSA-N	1	1	393.285	1.206	20	30		GDEDMO
N#Cc1cc(Br)ccc1Cn1cc(C[N@H+]2CCC[C@H]2CO)nn1	ZINC000603242573	652688572	/nfs/dbraw/zinc/68/85/72/652688572.db2.gz	CZQANAPGFONMGU-INIZCTEOSA-N	1	1	376.258	1.917	20	30		GDEDMO
N#Cc1cc(Br)ccc1Cn1cc(C[N@@H+]2CCC[C@H]2CO)nn1	ZINC000603242573	652688576	/nfs/dbraw/zinc/68/85/76/652688576.db2.gz	CZQANAPGFONMGU-INIZCTEOSA-N	1	1	376.258	1.917	20	30		GDEDMO
CSCCNC(=S)NN=Cc1cc(C)n(CC[NH+]2CCOCC2)c1C	ZINC000769601071	654472418	/nfs/dbraw/zinc/47/24/18/654472418.db2.gz	BIUDWNCKVLADDR-UHFFFAOYSA-N	1	1	383.587	1.598	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCCCNC(=O)c1cccc(Br)c1	ZINC000730283898	654928086	/nfs/dbraw/zinc/92/80/86/654928086.db2.gz	JEYGBBWTGPGYEP-INIZCTEOSA-N	1	1	392.297	1.783	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCCCNC(=O)c1cccc(Br)c1	ZINC000730283898	654928088	/nfs/dbraw/zinc/92/80/88/654928088.db2.gz	JEYGBBWTGPGYEP-INIZCTEOSA-N	1	1	392.297	1.783	20	30		GDEDMO
C[NH+]1CCN(c2ncc(C=[NH+][N-]c3cncc(Br)c3)cn2)CC1	ZINC000758129086	655052174	/nfs/dbraw/zinc/05/21/74/655052174.db2.gz	BRMRXLGWRMPKTQ-UHFFFAOYSA-N	1	1	376.262	1.832	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N1CCN(c2ccc(Br)cn2)CC1	ZINC000836487448	655145647	/nfs/dbraw/zinc/14/56/47/655145647.db2.gz	OORTXCHOPFJMTQ-UHFFFAOYSA-N	1	1	394.317	1.631	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)NC[C@@H](CO)Cc1cccc(Br)c1	ZINC000838623421	655221162	/nfs/dbraw/zinc/22/11/62/655221162.db2.gz	ADAVYZHBWMGTHG-INIZCTEOSA-N	1	1	396.329	1.854	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(Cl)ccc1O[C@H](C)COC	ZINC000815082188	655285987	/nfs/dbraw/zinc/28/59/87/655285987.db2.gz	DDETXLOHAKUQTR-CQSZACIVSA-N	1	1	388.917	1.987	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@@H+](CCO)C[C@H]1C	ZINC000868810198	656170068	/nfs/dbraw/zinc/17/00/68/656170068.db2.gz	QBELKYAPEVYHKL-KGLIPLIRSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@H+](CCO)C[C@H]1C	ZINC000868810198	656170071	/nfs/dbraw/zinc/17/00/71/656170071.db2.gz	QBELKYAPEVYHKL-KGLIPLIRSA-N	1	1	375.897	1.547	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc2c(cc1Cl)CCCC(=O)N2	ZINC000872491691	656341277	/nfs/dbraw/zinc/34/12/77/656341277.db2.gz	ZSIOHKAAFWTCJR-UHFFFAOYSA-N	1	1	383.901	1.848	20	30		GDEDMO
C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)N=[S@@](C)(=O)c1ccccc1F	ZINC000922025792	656443084	/nfs/dbraw/zinc/44/30/84/656443084.db2.gz	NMOYSWKIQASDLR-DEOSSOPVSA-N	1	1	387.502	1.557	20	30		GDEDMO
Cn1nnnc1CC[NH+]1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	ZINC000878331415	656719143	/nfs/dbraw/zinc/71/91/43/656719143.db2.gz	VMUWPCHTLPXCSJ-HNNXBMFYSA-N	1	1	390.289	1.398	20	30		GDEDMO
C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@H]1CC[N@H+]1C	ZINC000931874550	657136134	/nfs/dbraw/zinc/13/61/34/657136134.db2.gz	HPELMDSZOUVXEG-CQSZACIVSA-N	1	1	398.276	1.923	20	30		GDEDMO
C=CCN(Cc1cc(Br)ccc1F)C(=O)C(=O)NC[C@H]1CC[N@@H+]1C	ZINC000931874550	657136136	/nfs/dbraw/zinc/13/61/36/657136136.db2.gz	HPELMDSZOUVXEG-CQSZACIVSA-N	1	1	398.276	1.923	20	30		GDEDMO
COCC[N@H+]1CCC[C@@H]1CNC(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883086202	657268580	/nfs/dbraw/zinc/26/85/80/657268580.db2.gz	OPOSIRMJYBLPMI-LLVKDONJSA-N	1	1	382.262	1.948	20	30		GDEDMO
C[C@H](CNC(=O)Nc1ccc(Br)c(C#N)n1)C[NH+]1CCOCC1	ZINC000883091276	657269643	/nfs/dbraw/zinc/26/96/43/657269643.db2.gz	JHXYMWOTPJTOHL-LLVKDONJSA-N	1	1	382.262	1.806	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(Br)c(C#N)c2)C1	ZINC000907141560	659679641	/nfs/dbraw/zinc/67/96/41/659679641.db2.gz	HTDNFFBUFZIBKG-GFCCVEGCSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(Br)c(C#N)c2)C1	ZINC000907141560	659679644	/nfs/dbraw/zinc/67/96/44/659679644.db2.gz	HTDNFFBUFZIBKG-GFCCVEGCSA-N	1	1	388.287	1.320	20	30		GDEDMO
COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncnc2[nH]cc(C#N)c21	ZINC001164696972	719838521	/nfs/dbraw/zinc/83/85/21/719838521.db2.gz	BKIAOCONOLYHLJ-IFXJQAMLSA-N	1	1	384.440	1.062	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ncc(CC#N)cc3Cl)C2)C1	ZINC001164721296	720300976	/nfs/dbraw/zinc/30/09/76/720300976.db2.gz	JGPABCXQRHOINT-IBGZPJMESA-N	1	1	391.903	1.466	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ncc(CC#N)cc3Cl)C2)C1	ZINC001164721296	720300988	/nfs/dbraw/zinc/30/09/88/720300988.db2.gz	JGPABCXQRHOINT-IBGZPJMESA-N	1	1	391.903	1.466	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc1C#N	ZINC001164736804	720699281	/nfs/dbraw/zinc/69/92/81/720699281.db2.gz	BIVPGXMFZJJFRW-RYUDHWBXSA-N	1	1	382.815	1.005	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc1C#N	ZINC001164736804	720699284	/nfs/dbraw/zinc/69/92/84/720699284.db2.gz	BIVPGXMFZJJFRW-RYUDHWBXSA-N	1	1	382.815	1.005	20	30		GDEDMO
CCc1nc(C#N)c(C#N)nc1N1CC[N@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1	ZINC001164878611	721180648	/nfs/dbraw/zinc/18/06/48/721180648.db2.gz	QRZLIEPIIOXPJK-DLBZAZTESA-N	1	1	389.463	1.657	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2CC[C@@H]3[C@H]2CC[N@@H+]3CCN(C)C)n1	ZINC001164932246	721855538	/nfs/dbraw/zinc/85/55/38/721855538.db2.gz	XSYLASYZEILPJJ-CHWSQXEVSA-N	1	1	384.937	1.875	20	30		GDEDMO
CSc1nc(Cl)c(C=NO)c(N2CC[C@@H]3[C@H]2CC[N@H+]3CCN(C)C)n1	ZINC001164932246	721855539	/nfs/dbraw/zinc/85/55/39/721855539.db2.gz	XSYLASYZEILPJJ-CHWSQXEVSA-N	1	1	384.937	1.875	20	30		GDEDMO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]2[C@H]1CC[N@@H+]2CCN(C)C	ZINC001164929488	721856626	/nfs/dbraw/zinc/85/66/26/721856626.db2.gz	QEHPDLQRJPZCBU-HZPDHXFCSA-N	1	1	391.903	1.998	20	30		GDEDMO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]2[C@H]1CC[N@H+]2CCN(C)C	ZINC001164929488	721856628	/nfs/dbraw/zinc/85/66/28/721856628.db2.gz	QEHPDLQRJPZCBU-HZPDHXFCSA-N	1	1	391.903	1.998	20	30		GDEDMO
Cc1ccc(CC#N)c(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)n1	ZINC001165001468	722238036	/nfs/dbraw/zinc/23/80/36/722238036.db2.gz	FYQDEDMHYBMNNX-UHFFFAOYSA-N	1	1	377.496	1.603	20	30		GDEDMO
C[N@H+](Cc1ccccc1-c1nn[nH]n1)C[C@@H]1CCN(C(=O)c2cc(C#N)c[nH]2)C1	ZINC001571298328	946214678	/nfs/dbraw/zinc/21/46/78/946214678.db2.gz	CWNWINXMIXSDAR-AWEZNQCLSA-N	1	1	390.451	1.661	20	30		GDEDMO
C#CCCCC(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cc(-c4nn[nH]n4)ccc3OC)C[C@H]21	ZINC001573284255	946741582	/nfs/dbraw/zinc/74/15/82/946741582.db2.gz	WLOFTWZPEXORRM-MNZLEMJZSA-N	1	1	380.452	1.225	20	30		GDEDMO
C=C(Br)C[N@@H+]1CC[C@H](CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001573292319	946934282	/nfs/dbraw/zinc/93/42/82/946934282.db2.gz	SXPVCPPAFPDRPY-SNVBAGLBSA-N	1	1	380.250	1.155	20	30		GDEDMO
C=C(Br)C[N@H+]1CC[C@H](CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	ZINC001573292319	946934287	/nfs/dbraw/zinc/93/42/87/946934287.db2.gz	SXPVCPPAFPDRPY-SNVBAGLBSA-N	1	1	380.250	1.155	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567657	947052528	/nfs/dbraw/zinc/05/25/28/947052528.db2.gz	QDNFHEBVKLTKDP-WQVCFCJDSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@]2(CC[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C2)C1	ZINC001573568094	947064533	/nfs/dbraw/zinc/06/45/33/947064533.db2.gz	XRTIIELDNHNGCD-FOIQADDNSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccccc1-c1nn[nH]n1)C2	ZINC001573568122	947068448	/nfs/dbraw/zinc/06/84/48/947068448.db2.gz	YAAOXMKAQOPJDJ-FOIQADDNSA-N	1	1	379.468	1.841	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CCC[C@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21	ZINC001573570728	947090710	/nfs/dbraw/zinc/09/07/10/947090710.db2.gz	SNCNHDGQSANMPL-GDZNZVCISA-N	1	1	383.431	1.588	20	30		GDEDMO
C=C(Cl)C[NH2+][C@@H]1c2ccccc2C[C@H]1NC(=O)c1ccc(-c2nn[nH]n2)[nH]1	ZINC001573300290	947109520	/nfs/dbraw/zinc/10/95/20/947109520.db2.gz	WMSKGEQEQMUTNM-HZPDHXFCSA-N	1	1	383.843	1.933	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H]1CCCC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573352051	947624229	/nfs/dbraw/zinc/62/42/29/947624229.db2.gz	YXPFYXSRJAGZND-QRVBRYPASA-N	1	1	396.495	1.929	20	30		GDEDMO
C[C@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CCC[N@H+]1Cc1ccc(-c2nn[nH]n2)cc1	ZINC001575890783	949965844	/nfs/dbraw/zinc/96/58/44/949965844.db2.gz	ZVSINIRATCGCID-GUYCJALGSA-N	1	1	390.451	1.849	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@H+](C)Cc1cc(C#N)ccc1F	ZINC001574976232	950066291	/nfs/dbraw/zinc/06/62/91/950066291.db2.gz	OFZRMRXBSHBOBZ-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)[N@@H+](C)Cc1cc(C#N)ccc1F	ZINC001574976232	950066315	/nfs/dbraw/zinc/06/63/15/950066315.db2.gz	OFZRMRXBSHBOBZ-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C[C@@H](CNC(=O)c1c[nH]c(C#N)c1)[N@@H+](C)Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001574982580	950171478	/nfs/dbraw/zinc/17/14/78/950171478.db2.gz	DSIDNIFYTICEEG-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
C=C(Cl)C[N@@H+]1CC[C@H]2[C@@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571120543	952505690	/nfs/dbraw/zinc/50/56/90/952505690.db2.gz	NEPIKWJZRHEBHL-WFASDCNBSA-N	1	1	375.864	1.874	20	30		GDEDMO
C=C(Cl)C[N@H+]1CC[C@H]2[C@@H](CCCN2C(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1	ZINC001571120543	952505696	/nfs/dbraw/zinc/50/56/96/952505696.db2.gz	NEPIKWJZRHEBHL-WFASDCNBSA-N	1	1	375.864	1.874	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[N@H+]1CCC2(CN(C(=O)[C@@H](C)C#N)C2)C1	ZINC001571183330	952876511	/nfs/dbraw/zinc/87/65/11/952876511.db2.gz	XJFPAXLHQRAGMU-ZDUSSCGKSA-N	1	1	381.440	1.069	20	30		GDEDMO
COC(=O)c1cc(C#N)c(=O)n(Cc2cn3cc(Br)ccc3[nH+]2)c1	ZINC000042564041	530630222	/nfs/dbraw/zinc/63/02/22/530630222.db2.gz	YBXUCPTXNFGPIM-UHFFFAOYSA-N	1	1	387.193	1.965	20	30		GDEDMO
CN1C(=O)NC2(CC[NH+](Cc3cc(C#N)ccc3Br)CC2)C1=O	ZINC000191817927	530955467	/nfs/dbraw/zinc/95/54/67/530955467.db2.gz	ACBMBLGVTAGKQS-UHFFFAOYSA-N	1	1	377.242	1.837	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@H+](C)CC(=O)Nc1ccc(Br)cn1	ZINC000131496207	531072342	/nfs/dbraw/zinc/07/23/42/531072342.db2.gz	GSZDBGUCFHBPFL-UHFFFAOYSA-N	1	1	382.262	1.477	20	30		GDEDMO
CN(CCC#N)C(=O)CC[N@@H+](C)CC(=O)Nc1ccc(Br)cn1	ZINC000131496207	531072346	/nfs/dbraw/zinc/07/23/46/531072346.db2.gz	GSZDBGUCFHBPFL-UHFFFAOYSA-N	1	1	382.262	1.477	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@@H+]1CCC[C@H](CS(N)(=O)=O)C1	ZINC000265235417	531235595	/nfs/dbraw/zinc/23/55/95/531235595.db2.gz	QGJPLWMFWWCEEH-GJZGRUSLSA-N	1	1	385.555	1.652	20	30		GDEDMO
C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@H+]1CCC[C@H](CS(N)(=O)=O)C1	ZINC000265235417	531235598	/nfs/dbraw/zinc/23/55/98/531235598.db2.gz	QGJPLWMFWWCEEH-GJZGRUSLSA-N	1	1	385.555	1.652	20	30		GDEDMO
N#Cc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCOCC3)c2)s1	ZINC000435436900	531263407	/nfs/dbraw/zinc/26/34/07/531263407.db2.gz	IFJVMEGQTAAGNH-UHFFFAOYSA-N	1	1	377.491	1.930	20	30		GDEDMO
C[N@@H+]1C[C@H]2CN(C(=O)C(=O)Nc3ccc(Br)c(C#N)c3)C[C@H]2C1	ZINC000294413320	531478132	/nfs/dbraw/zinc/47/81/32/531478132.db2.gz	TWYXRICBLVPATN-TXEJJXNPSA-N	1	1	377.242	1.279	20	30		GDEDMO
CN(C)C(=O)CC[NH+]1CCN(C(=O)c2ccc(Br)cc2C#N)CC1	ZINC000295307229	531557944	/nfs/dbraw/zinc/55/79/44/531557944.db2.gz	KJUCRAMDAYDNDV-UHFFFAOYSA-N	1	1	393.285	1.557	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+](C)C[C@H](O)c1ccccc1Br	ZINC000295377498	531569115	/nfs/dbraw/zinc/56/91/15/531569115.db2.gz	QHENWQIVZIWHNY-FZMZJTMJSA-N	1	1	384.274	1.815	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)C[C@H](O)c1ccccc1Br	ZINC000295377498	531569128	/nfs/dbraw/zinc/56/91/28/531569128.db2.gz	QHENWQIVZIWHNY-FZMZJTMJSA-N	1	1	384.274	1.815	20	30		GDEDMO
Cn1cc[nH+]c1N1CCN(S(=O)(=O)c2ccc(CC#N)cc2Cl)CC1	ZINC000451338467	531592811	/nfs/dbraw/zinc/59/28/11/531592811.db2.gz	TZAIMVLAHBCYIY-UHFFFAOYSA-N	1	1	379.873	1.650	20	30		GDEDMO
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(Cl)c(C[NH+](C)C)c1	ZINC000281434785	531617544	/nfs/dbraw/zinc/61/75/44/531617544.db2.gz	LPGQIEHWDDZAHB-UHFFFAOYSA-N	1	1	387.889	1.057	20	30		GDEDMO
N#Cc1cc(S(=O)(=O)NCC[NH+]2CCC(O)CC2)ccc1C(F)(F)F	ZINC000451987370	531738756	/nfs/dbraw/zinc/73/87/56/531738756.db2.gz	GLXSNBIUUBSCNN-UHFFFAOYSA-N	1	1	377.388	1.312	20	30		GDEDMO
Cc1c(NC(=O)C(=O)N[C@@H]2CCC[N@H+](C)C2)ccc(Br)c1C#N	ZINC000591872373	531743179	/nfs/dbraw/zinc/74/31/79/531743179.db2.gz	DJSQTSRDIYHNTN-LLVKDONJSA-N	1	1	379.258	1.778	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N[C@H](C(N)=O)c1cccc(Br)c1	ZINC000297027406	531750457	/nfs/dbraw/zinc/75/04/57/531750457.db2.gz	VSXRIKPGSYMLRG-AWEZNQCLSA-N	1	1	381.274	1.230	20	30		GDEDMO
C[N@H+]1CCC[C@H]1C(=O)N1CCN(c2ncc(Br)cc2C#N)CC1	ZINC000297565499	531801959	/nfs/dbraw/zinc/80/19/59/531801959.db2.gz	RUWOXUHXUCILRU-AWEZNQCLSA-N	1	1	378.274	1.459	20	30		GDEDMO
C[N@@H+]1C[C@H]2CN(C(=O)C3CN(c4ccc(Br)cc4C#N)C3)C[C@H]2C1	ZINC000592794346	531800341	/nfs/dbraw/zinc/80/03/41/531800341.db2.gz	ADBBGOROYIZQNU-OKILXGFUSA-N	1	1	389.297	1.777	20	30		GDEDMO
CC[NH+]1CCN(C(=O)CNC(=O)c2cccc(C#N)c2Br)CC1	ZINC000570969375	531946355	/nfs/dbraw/zinc/94/63/55/531946355.db2.gz	CQPIWTHJJFWARE-UHFFFAOYSA-N	1	1	379.258	1.215	20	30		GDEDMO
C[C@H]1C[C@H](NC(=O)C(=O)Nc2cccc(C#N)c2Br)CC[N@H+]1C	ZINC000419667969	531949451	/nfs/dbraw/zinc/94/94/51/531949451.db2.gz	CPFQZSVGTFSHFF-CMPLNLGQSA-N	1	1	379.258	1.858	20	30		GDEDMO
N#Cc1cccc(NC(=O)C(=O)N[C@H]2CC[N@H+](C3CC3)C2)c1Br	ZINC000419681777	531955385	/nfs/dbraw/zinc/95/53/85/531955385.db2.gz	RUURCPIDZSFROL-NSHDSACASA-N	1	1	377.242	1.612	20	30		GDEDMO
N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](CCC(=O)NC(N)=O)CC1	ZINC000299668959	532018543	/nfs/dbraw/zinc/01/85/43/532018543.db2.gz	MDAROYWZKNMZFC-AWEZNQCLSA-N	1	1	394.273	1.216	20	30		GDEDMO
N#Cc1c(Br)cccc1S(=O)(=O)N1CC[C@@H]([NH+]2CC=CC2)C1	ZINC000288103170	532264026	/nfs/dbraw/zinc/26/40/26/532264026.db2.gz	LBVALSZBNKYFJC-GFCCVEGCSA-N	1	1	382.283	1.956	20	30		GDEDMO
N#Cc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)cn1	ZINC000737709455	599020156	/nfs/dbraw/zinc/02/01/56/599020156.db2.gz	LHJSIFIWOSQYOT-UHFFFAOYSA-N	1	1	388.435	1.481	20	30		GDEDMO
COC(=O)CCC[NH+]1CCC(N=Nc2oc(C(C)C)nc2-c2nn[nH]n2)CC1	ZINC000736913414	598414609	/nfs/dbraw/zinc/41/46/09/598414609.db2.gz	PLSFPBYRXYLAED-UHFFFAOYSA-N	1	1	390.448	1.795	20	30		GDEDMO
[NH2+]=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)NC[C@H]1CCCO1	ZINC000171042962	644872894	/nfs/dbraw/zinc/87/28/94/644872894.db2.gz	MHYUWWKOFFXOAZ-GFCCVEGCSA-N	1	1	379.262	1.818	20	30		GDEDMO
[NH2+]=C(NCc1n[nH]c(-c2ccc(Br)cc2)n1)NC[C@H]1CCCO1	ZINC000171042962	644872898	/nfs/dbraw/zinc/87/28/98/644872898.db2.gz	MHYUWWKOFFXOAZ-GFCCVEGCSA-N	1	1	379.262	1.818	20	30		GDEDMO
C[C@H]1CN(C(=O)NCc2ccc(S(C)(=O)=O)s2)CC[N@H+]1CC(C)(C)O	ZINC000330984015	645447594	/nfs/dbraw/zinc/44/75/94/645447594.db2.gz	YEPRZBNJISLIJM-LBPRGKRZSA-N	1	1	389.543	1.343	20	30		GDEDMO
S=C(NCCC[NH+]1CCOCC1)NN=Cc1ccc(Br)cc1	ZINC000916309426	660190948	/nfs/dbraw/zinc/19/09/48/660190948.db2.gz	CEUCSOPJTDKBLG-UHFFFAOYSA-N	1	1	385.331	1.969	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(C#N)c(Br)c2)CC1	ZINC000921438101	660300413	/nfs/dbraw/zinc/30/04/13/660300413.db2.gz	QGNSDTSXKSLWLQ-UHFFFAOYSA-N	1	1	382.283	1.697	20	30		GDEDMO
Cc1[nH+]ccn1CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000498298565	648054349	/nfs/dbraw/zinc/05/43/49/648054349.db2.gz	IECFANHGQWCSIH-UHFFFAOYSA-N	1	1	376.214	1.581	20	30		GDEDMO
N#Cc1sccc1S(=O)(=O)NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1	ZINC000593576330	652218890	/nfs/dbraw/zinc/21/88/90/652218890.db2.gz	QTCLBUUYVQGCSI-OAHLLOKOSA-N	1	1	377.491	1.665	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCCOc1ccc(I)cc1	ZINC000801106516	654909513	/nfs/dbraw/zinc/90/95/13/654909513.db2.gz	XQTJJICBNBFBPT-HNNXBMFYSA-N	1	1	398.244	1.884	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCCOc1ccc(I)cc1	ZINC000801106516	654909516	/nfs/dbraw/zinc/90/95/16/654909516.db2.gz	XQTJJICBNBFBPT-HNNXBMFYSA-N	1	1	398.244	1.884	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ccc(C(=O)OC)cc1Br	ZINC000785628067	654922681	/nfs/dbraw/zinc/92/26/81/654922681.db2.gz	JXKIKGQZFJKYEX-HNNXBMFYSA-N	1	1	379.254	1.950	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ccc(C(=O)OC)cc1Br	ZINC000785628067	654922685	/nfs/dbraw/zinc/92/26/85/654922685.db2.gz	JXKIKGQZFJKYEX-HNNXBMFYSA-N	1	1	379.254	1.950	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NC[C@@H](c1ccc(C)o1)[NH+]1CCCC1	ZINC000804176175	654990258	/nfs/dbraw/zinc/99/02/58/654990258.db2.gz	FAJOESSMAZKEBO-ZDUSSCGKSA-N	1	1	384.274	1.866	20	30		GDEDMO
COc1ncc(C(C)=NNC(=S)NCCC[NH+]2CCOCC2)cc1Cl	ZINC000788966533	655010059	/nfs/dbraw/zinc/01/00/59/655010059.db2.gz	VSJLTIYDPQJTTG-UHFFFAOYSA-N	1	1	385.921	1.654	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C	ZINC000807545775	655086038	/nfs/dbraw/zinc/08/60/38/655086038.db2.gz	KYIGYLDVCIPVOX-IUODEOHRSA-N	1	1	380.286	1.648	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)N1CCC(n2cc(Br)cn2)CC1	ZINC000836489230	655145588	/nfs/dbraw/zinc/14/55/88/655145588.db2.gz	VWAMNKBFKUJQJO-UHFFFAOYSA-N	1	1	382.306	1.947	20	30		GDEDMO
CC[N@H+]1CCC[C@@H]1CNC(=S)N1CCN(c2snc(C)c2C#N)CC1	ZINC000811711862	655203172	/nfs/dbraw/zinc/20/31/72/655203172.db2.gz	XYHSTGMYFBXFEW-CQSZACIVSA-N	1	1	378.571	1.804	20	30		GDEDMO
COCC(=NNC(=S)NCCC[NH+]1CCOCC1)c1cccc(Cl)c1	ZINC000814728078	655273954	/nfs/dbraw/zinc/27/39/54/655273954.db2.gz	KXNVUOJJSVQSJH-UHFFFAOYSA-N	1	1	384.933	1.877	20	30		GDEDMO
C#CC[N@@H+](C)CCCNc1c(F)cc(S(N)(=O)=O)cc1Br	ZINC000814929647	655276085	/nfs/dbraw/zinc/27/60/85/655276085.db2.gz	NNCZANGVGPFQHM-UHFFFAOYSA-N	1	1	378.267	1.603	20	30		GDEDMO
Cc1c(Br)c(C)n(NC(=O)C[NH+]2CCC(C)CC2)c(=O)c1C#N	ZINC000816409850	655325417	/nfs/dbraw/zinc/32/54/17/655325417.db2.gz	DIXBCDIBBFVJLC-UHFFFAOYSA-N	1	1	381.274	1.901	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N(CC)[C@H]2CC[N@@H+](CC)C2)s1	ZINC000824442101	655475299	/nfs/dbraw/zinc/47/52/99/655475299.db2.gz	JSYBHYZDNSGVPX-AWEZNQCLSA-N	1	1	385.555	1.698	20	30		GDEDMO
C[NH+]1CCC(C#N)(NC(=O)c2csc(I)n2)CC1	ZINC000826693515	655500118	/nfs/dbraw/zinc/50/01/18/655500118.db2.gz	RACOLMPZLKRDJF-UHFFFAOYSA-N	1	1	376.223	1.465	20	30		GDEDMO
Cc1ccc2c(c1Br)NC(=O)C2=NNCCC[NH+]1CCOCC1	ZINC000853342951	655638763	/nfs/dbraw/zinc/63/87/63/655638763.db2.gz	RIGBHZNHDGOGQS-UHFFFAOYSA-N	1	1	381.274	1.726	20	30		GDEDMO
C#CCOc1ccc(Br)cc1CNCCC[N@H+]1CCC[C@H]1C(N)=O	ZINC000858224969	655746035	/nfs/dbraw/zinc/74/60/35/655746035.db2.gz	YPKHNCVIQXUOQI-INIZCTEOSA-N	1	1	394.313	1.891	20	30		GDEDMO
C#CCOc1ccc(Br)cc1CNCCC[N@@H+]1CCC[C@H]1C(N)=O	ZINC000858224969	655746037	/nfs/dbraw/zinc/74/60/37/655746037.db2.gz	YPKHNCVIQXUOQI-INIZCTEOSA-N	1	1	394.313	1.891	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000867549416	656082048	/nfs/dbraw/zinc/08/20/48/656082048.db2.gz	MVRVDMCLIPQGIV-KBPBESRZSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000867549416	656082050	/nfs/dbraw/zinc/08/20/50/656082050.db2.gz	MVRVDMCLIPQGIV-KBPBESRZSA-N	1	1	375.897	1.547	20	30		GDEDMO
CS(=O)(=O)c1ccc(CNC(=O)[C@H]2[NH2+]CCc3cc(C#N)ccc32)s1	ZINC000867975122	656136601	/nfs/dbraw/zinc/13/66/01/656136601.db2.gz	IPCLHAZZIHOEHW-INIZCTEOSA-N	1	1	375.475	1.526	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@@H+](CCO)C[C@@H]1C	ZINC000868810195	656170040	/nfs/dbraw/zinc/17/00/40/656170040.db2.gz	QBELKYAPEVYHKL-KBPBESRZSA-N	1	1	375.897	1.547	20	30		GDEDMO
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[N@H+](CCO)C[C@@H]1C	ZINC000868810195	656170041	/nfs/dbraw/zinc/17/00/41/656170041.db2.gz	QBELKYAPEVYHKL-KBPBESRZSA-N	1	1	375.897	1.547	20	30		GDEDMO
C[N@H+]1CC[C@@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)CC[C@@H]21	ZINC000874174618	656448399	/nfs/dbraw/zinc/44/83/99/656448399.db2.gz	PSMWMDPKMIUBKY-OCCSQVGLSA-N	1	1	391.269	1.812	20	30		GDEDMO
CC(C)(O)C[NH+]1CCN(C(=O)Nc2ccc(Br)c(C#N)n2)CC1	ZINC000883085241	657268394	/nfs/dbraw/zinc/26/83/94/657268394.db2.gz	LRTFPTXAXHADQE-UHFFFAOYSA-N	1	1	382.262	1.636	20	30		GDEDMO
C[C@@H](CCN1CC[NH+](C)CC1)NC(=O)Nc1ccc(Br)c(C#N)n1	ZINC000883103614	657271197	/nfs/dbraw/zinc/27/11/97/657271197.db2.gz	ZGAQIJXSZBFZTN-LBPRGKRZSA-N	1	1	395.305	1.863	20	30		GDEDMO
N#Cc1nc(NC(=O)N2CCC([N@H+]3CC[C@H](O)C3)CC2)ccc1Br	ZINC000883117989	657273472	/nfs/dbraw/zinc/27/34/72/657273472.db2.gz	MJAGEGDFMUOYRA-LBPRGKRZSA-N	1	1	394.273	1.779	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)s1	ZINC000887921368	657848617	/nfs/dbraw/zinc/84/86/17/657848617.db2.gz	DXHBQGAOVZHMST-DYVFJYSZSA-N	1	1	383.539	1.165	20	30		GDEDMO
CC[N@@H+]1CC[C@@H]1CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C	ZINC000891307776	658218493	/nfs/dbraw/zinc/21/84/93/658218493.db2.gz	FUZLRKGBVNUBOC-LLVKDONJSA-N	1	1	379.258	1.778	20	30		GDEDMO
CC[N@H+]1CC[C@@H]1CNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C	ZINC000891307776	658218501	/nfs/dbraw/zinc/21/85/01/658218501.db2.gz	FUZLRKGBVNUBOC-LLVKDONJSA-N	1	1	379.258	1.778	20	30		GDEDMO
Nc1nc(N)[nH+]c(N2C[C@H]3[C@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)n1	ZINC000896391595	658774705	/nfs/dbraw/zinc/77/47/05/658774705.db2.gz	MHUIFEHJGPOTOL-IMJSIDKUSA-N	1	1	378.227	1.643	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1C#N	ZINC001164866699	721090014	/nfs/dbraw/zinc/09/00/14/721090014.db2.gz	UQKHYIPDFNPBJX-HUUCEWRRSA-N	1	1	395.854	1.748	20	30		GDEDMO
N#Cc1nc(Cl)c(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1C#N	ZINC001164866699	721090017	/nfs/dbraw/zinc/09/00/17/721090017.db2.gz	UQKHYIPDFNPBJX-HUUCEWRRSA-N	1	1	395.854	1.748	20	30		GDEDMO
Cc1cnc(N2CC[C@@]3(C2)CCC[C@H](CN2CC[NH+](C)CC2)O3)c(C=NO)c1	ZINC001164899428	721426933	/nfs/dbraw/zinc/42/69/33/721426933.db2.gz	YLAMUFFLDPUMBR-TZIWHRDSSA-N	1	1	387.528	1.964	20	30		GDEDMO
COc1nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@H]32)ncc1C#N	ZINC001164799105	721539782	/nfs/dbraw/zinc/53/97/82/721539782.db2.gz	ASNBZYKDMCUTDW-FGTMMUONSA-N	1	1	380.452	1.620	20	30		GDEDMO
COc1nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@H]32)ncc1C#N	ZINC001164799105	721539784	/nfs/dbraw/zinc/53/97/84/721539784.db2.gz	ASNBZYKDMCUTDW-FGTMMUONSA-N	1	1	380.452	1.620	20	30		GDEDMO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]2[C@@H]1CC[N@@H+]2CCN(C)C	ZINC001164929480	721856729	/nfs/dbraw/zinc/85/67/29/721856729.db2.gz	QEHPDLQRJPZCBU-HOTGVXAUSA-N	1	1	391.903	1.998	20	30		GDEDMO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]2[C@@H]1CC[N@H+]2CCN(C)C	ZINC001164929480	721856731	/nfs/dbraw/zinc/85/67/31/721856731.db2.gz	QEHPDLQRJPZCBU-HOTGVXAUSA-N	1	1	391.903	1.998	20	30		GDEDMO
COc1nc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)ncc1C#N	ZINC001164974592	722107054	/nfs/dbraw/zinc/10/70/54/722107054.db2.gz	AQNLBSWQSCILIG-AEFFLSMTSA-N	1	1	380.452	1.479	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2cc(C#N)cc(Cl)n2)CC3)CC1	ZINC001164996575	722228860	/nfs/dbraw/zinc/22/88/60/722228860.db2.gz	JVOFXANASRNGFK-UHFFFAOYSA-N	1	1	383.887	1.754	20	30		GDEDMO
C[NH+]1CCN(c2ncnc3c2CCN(c2ncc(Cl)cc2C#N)CC3)CC1	ZINC001164996343	722236260	/nfs/dbraw/zinc/23/62/60/722236260.db2.gz	CIEYKXIYMGVCLR-UHFFFAOYSA-N	1	1	383.887	1.754	20	30		GDEDMO
C#CCO[C@@H](C)C(=O)N(C)[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)c(F)c2)C1	ZINC001573285713	946785644	/nfs/dbraw/zinc/78/56/44/946785644.db2.gz	LTQLJSGNGLXKPF-DZGCQCFKSA-N	1	1	386.431	1.077	20	30		GDEDMO
C=C(Br)C[N@@H+]1C[C@@H]2[C@@H](CNC(=O)c3cc(-c4nn[nH]n4)c[nH]3)[C@@H]2C1	ZINC001573291427	946919360	/nfs/dbraw/zinc/91/93/60/946919360.db2.gz	CKKAAGWNPIRPEV-CNDDSTCGSA-N	1	1	392.261	1.011	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3cc(-c4nn[nH]n4)ccc3F)C2)C1	ZINC001573567142	947037752	/nfs/dbraw/zinc/03/77/52/947037752.db2.gz	IYVKLRQWLVAQNF-ORAYPTAESA-N	1	1	383.431	1.590	20	30		GDEDMO
C=C(C)[C@@H](CC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2c1cc[nH+]cc1-c1nn[nH]n1)OCC	ZINC001573299586	947095906	/nfs/dbraw/zinc/09/59/06/947095906.db2.gz	KHOHAOLZQRWRJC-HUHSQHJXSA-N	1	1	397.483	1.859	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)NC[C@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573336105	947501027	/nfs/dbraw/zinc/50/10/27/947501027.db2.gz	INYUUHKERDMSJU-DOTOQJQBSA-N	1	1	384.484	1.786	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)NC[C@@H]1CC[N@@H+](Cc2cccc(-c3nn[nH]n3)c2)C1	ZINC001573336108	947501260	/nfs/dbraw/zinc/50/12/60/947501260.db2.gz	INYUUHKERDMSJU-WBVHZDCISA-N	1	1	384.484	1.786	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N(C)C[C@H]1CC[N@@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573336738	947508905	/nfs/dbraw/zinc/50/89/05/947508905.db2.gz	QRPFHGVQQCEYEE-CRAIPNDOSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCCO[C@H](C)C(=O)N(C)C[C@H]1CC[N@H+]1Cc1cccc(-c2nn[nH]n2)c1	ZINC001573336738	947508910	/nfs/dbraw/zinc/50/89/10/947508910.db2.gz	QRPFHGVQQCEYEE-CRAIPNDOSA-N	1	1	384.484	1.881	20	30		GDEDMO
C=CCOCC(=O)NC[C@@H]1[C@H]2C[N@@H+](Cc3cc(F)ccc3-c3nn[nH]n3)C[C@H]21	ZINC001573343955	947564911	/nfs/dbraw/zinc/56/49/11/947564911.db2.gz	UZIZFAMKXNBDLP-OSYLJGHBSA-N	1	1	386.431	1.002	20	30		GDEDMO
C=CCOCC(=O)NC[C@@H]1C[N@H+](Cc2cc(-c3nn[nH]n3)ccc2F)C[C@H]1C	ZINC001573344196	947570143	/nfs/dbraw/zinc/57/01/43/947570143.db2.gz	ZBDZZIYRSXENEF-CZUORRHYSA-N	1	1	388.447	1.393	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573350873	947603118	/nfs/dbraw/zinc/60/31/18/947603118.db2.gz	JRQPBWMUMUHJRT-INMHGKMJSA-N	1	1	386.431	1.287	20	30		GDEDMO
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2F)C1	ZINC001573350873	947603123	/nfs/dbraw/zinc/60/31/23/947603123.db2.gz	JRQPBWMUMUHJRT-INMHGKMJSA-N	1	1	386.431	1.287	20	30		GDEDMO
C=CCn1c(-c2ccc(-c3nn[nH]n3)cc2)nnc1N1CC[C@H]2[C@@H](CC[N@@H+]2C)C1	ZINC001342285253	948506007	/nfs/dbraw/zinc/50/60/07/948506007.db2.gz	ZFKNIYSOVNSGAJ-IRXDYDNUSA-N	1	1	391.483	1.842	20	30		GDEDMO
C[C@@H](CN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1)[NH2+]Cc1cc(F)ccc1C#N	ZINC001574747656	950414683	/nfs/dbraw/zinc/41/46/83/950414683.db2.gz	UVOJLZRLLYJYPC-NSHDSACASA-N	1	1	382.403	1.456	20	30		GDEDMO
N#CCCN(CCC#N)C(=O)C[NH2+][C@@H](CO)c1cccc(Br)c1	ZINC000183914985	530822464	/nfs/dbraw/zinc/82/24/64/530822464.db2.gz	BJZGTSGAYLHMTN-HNNXBMFYSA-N	1	1	379.258	1.728	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)ccc1Br	ZINC000294065921	531460353	/nfs/dbraw/zinc/46/03/53/531460353.db2.gz	KPIMDXCJOJLAHU-CQSZACIVSA-N	1	1	391.269	1.956	20	30		GDEDMO
N#Cc1cc(NC(=O)C(=O)N2CC[N@H+]3CCCC[C@@H]3C2)ccc1Br	ZINC000294065921	531460355	/nfs/dbraw/zinc/46/03/55/531460355.db2.gz	KPIMDXCJOJLAHU-CQSZACIVSA-N	1	1	391.269	1.956	20	30		GDEDMO
C[C@@H](CC[NH+]1CCOCC1)NC(=O)COc1cccc(Br)c1C#N	ZINC000449852977	531479393	/nfs/dbraw/zinc/47/93/93/531479393.db2.gz	ADBCYNQTVNYWOQ-ZDUSSCGKSA-N	1	1	396.285	1.927	20	30		GDEDMO
C=CCC[C@H](CO)NC(=O)C(=O)Nc1ccc(C[NH+](C)C)c(Br)c1	ZINC000454062088	531844278	/nfs/dbraw/zinc/84/42/78/531844278.db2.gz	UHPGODOWDPBGNK-CQSZACIVSA-N	1	1	398.301	1.893	20	30		GDEDMO
COc1ncc(Br)cc1C[N@@H+](C)CCCc1[nH]nc(N)c1C#N	ZINC000595397694	531879444	/nfs/dbraw/zinc/87/94/44/531879444.db2.gz	XGIGBKXRHIKEIC-UHFFFAOYSA-N	1	1	379.262	2.094	20	30		GDEDMO
C[C@@H]1CC[N@@H+](C)CCN1C(=O)C(=O)Nc1cccc(C#N)c1Br	ZINC000419692091	531957774	/nfs/dbraw/zinc/95/77/74/531957774.db2.gz	FTFKWWDZPJOPOD-LLVKDONJSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1cc(Br)ccc1C(=O)N1CCC([N@H+]2CC[C@H](O)C2)CC1	ZINC000598450743	531982874	/nfs/dbraw/zinc/98/28/74/531982874.db2.gz	IEDLCXGJVHKGSD-HNNXBMFYSA-N	1	1	378.270	1.992	20	30		GDEDMO
C[C@@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[N@@H+](C)C1CC1	ZINC000287479439	532217668	/nfs/dbraw/zinc/21/76/68/532217668.db2.gz	FKCLXQMMAUWQJO-JTQLQIEISA-N	1	1	379.258	1.858	20	30		GDEDMO
C[NH+]1CCN(C(=O)CC2CC[NH+]([C@@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)CC1	ZINC000737516533	600571423	/nfs/dbraw/zinc/57/14/23/600571423.db2.gz	ZCNUVHNAHHNUMK-HXUWFJFHSA-N	1	1	384.480	1.560	20	30		GDEDMO
COc1ccc(-c2nn[nH]n2)cc1C[NH+]1CCN(c2ccc(C#N)cn2)CC1	ZINC000826183085	607519465	/nfs/dbraw/zinc/51/94/65/607519465.db2.gz	CWBSRRAIDBJXBS-UHFFFAOYSA-N	1	1	376.424	1.464	20	30		GDEDMO
C=CC[N@@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@@H]1CCCN(S(C)(=O)=O)C1	ZINC000819745873	606646171	/nfs/dbraw/zinc/64/61/71/606646171.db2.gz	SLFBZMDJWYEJAN-INIZCTEOSA-N	1	1	390.513	1.526	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)CCCOc1ccc(-c2nn[nH]n2)cc1OC	ZINC000823850498	607923899	/nfs/dbraw/zinc/92/38/99/607923899.db2.gz	PHEVAHNWIUECJI-MRXNPFEDSA-N	1	1	399.451	1.675	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H]1COC(=O)c1c(C)oc(-n2cccc2)c1-c1nn[nH]n1	ZINC000823850236	607923945	/nfs/dbraw/zinc/92/39/45/607923945.db2.gz	LJQYAQOWWONCIO-CQSZACIVSA-N	1	1	380.408	1.813	20	30		GDEDMO
CCN(CCC#N)S(=O)(=O)NC[C@H](c1cccs1)N1CC[NH+](C)CC1	ZINC000554520688	650677186	/nfs/dbraw/zinc/67/71/86/650677186.db2.gz	KGRVAPGZLKEPPS-OAHLLOKOSA-N	1	1	385.559	1.107	20	30		GDEDMO
CC[N@H+]1CC[C@H](N(C)C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@@H]1C	ZINC000330135077	645343952	/nfs/dbraw/zinc/34/39/52/645343952.db2.gz	SKWDHPKDUMLWMO-GJZGRUSLSA-N	1	1	392.591	1.084	20	30		GDEDMO
CC[N@H+]1C[C@@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccc(C#N)s3)C2)[C@@H]1C(C)C	ZINC000920301864	660269361	/nfs/dbraw/zinc/26/93/61/660269361.db2.gz	GTMCVCPLOYOEFG-TXCZRRACSA-N	1	1	383.539	1.768	20	30		GDEDMO
C[C@@H]1[C@@H](C)[N@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000500723178	648116446	/nfs/dbraw/zinc/11/64/46/648116446.db2.gz	UQVLWKGQVANAQN-GHMZBOCLSA-N	1	1	379.258	1.810	20	30		GDEDMO
C[C@@H]1[C@@H](C)[N@@H+](C)CCN1C(=O)C(=O)Nc1ccc(C#N)c(Br)c1	ZINC000500723178	648116450	/nfs/dbraw/zinc/11/64/50/648116450.db2.gz	UQVLWKGQVANAQN-GHMZBOCLSA-N	1	1	379.258	1.810	20	30		GDEDMO
COCC[N@@H+]1CC[C@H](NS(=O)(=O)c2cc(Br)ccc2C#N)C1	ZINC000574622193	651553412	/nfs/dbraw/zinc/55/34/12/651553412.db2.gz	FZTCSTBEXRWJRB-ZDUSSCGKSA-N	1	1	388.287	1.320	20	30		GDEDMO
COCC[N@H+]1CC[C@H](NS(=O)(=O)c2cc(Br)ccc2C#N)C1	ZINC000574622193	651553418	/nfs/dbraw/zinc/55/34/18/651553418.db2.gz	FZTCSTBEXRWJRB-ZDUSSCGKSA-N	1	1	388.287	1.320	20	30		GDEDMO
CSC[C@@](C)(O)CNc1cc(C)[nH+]c(NC[C@](C)(O)CSC)c1C#N	ZINC000589114355	652108673	/nfs/dbraw/zinc/10/86/73/652108673.db2.gz	XYHUPODXJYQDMV-IRXDYDNUSA-N	1	1	384.571	2.314	20	30		GDEDMO
COCC[N@H+]1CCC[C@H](NC(=O)COc2cccc(Br)c2C#N)C1	ZINC000590666588	652138527	/nfs/dbraw/zinc/13/85/27/652138527.db2.gz	VVLLGYUXQRCYNL-ZDUSSCGKSA-N	1	1	396.285	1.927	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@@H]1CCCC[N@@H+]1CCO	ZINC000593732275	652245315	/nfs/dbraw/zinc/24/53/15/652245315.db2.gz	LWCKNVKCWGMFIG-INIZCTEOSA-N	1	1	380.286	1.826	20	30		GDEDMO
CCN(C(=O)C(=O)Nc1ccc(C#N)c(Br)c1)[C@H]1CC[N@@H+](C)C1	ZINC000595105099	652391895	/nfs/dbraw/zinc/39/18/95/652391895.db2.gz	XJFUSZWDCNAMNY-ZDUSSCGKSA-N	1	1	379.258	1.812	20	30		GDEDMO
N#Cc1ccc(OCC(=O)N2CC[C@@H]([N@H+]3CC[C@H](O)C3)C2)cc1Br	ZINC000599938453	652519085	/nfs/dbraw/zinc/51/90/85/652519085.db2.gz	AVRAFNIWSCFQLH-KGLIPLIRSA-N	1	1	394.269	1.367	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H](Oc2cncc(Br)c2)C1	ZINC000602881924	652651926	/nfs/dbraw/zinc/65/19/26/652651926.db2.gz	MRGPNOAEJYTLBK-AAEUAGOBSA-N	1	1	397.273	1.698	20	30		GDEDMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@H](Oc2cncc(Br)c2)C1	ZINC000602881924	652651930	/nfs/dbraw/zinc/65/19/30/652651930.db2.gz	MRGPNOAEJYTLBK-AAEUAGOBSA-N	1	1	397.273	1.698	20	30		GDEDMO
N#Cc1ccc(Br)c(Cn2cc(C[N@H+]3CCC[C@@H]3CO)nn2)c1	ZINC000603241392	652687832	/nfs/dbraw/zinc/68/78/32/652687832.db2.gz	LNNRXFTXYYWDRH-OAHLLOKOSA-N	1	1	376.258	1.917	20	30		GDEDMO
N#Cc1ccc(Br)c(Cn2cc(C[N@@H+]3CCC[C@@H]3CO)nn2)c1	ZINC000603241392	652687836	/nfs/dbraw/zinc/68/78/36/652687836.db2.gz	LNNRXFTXYYWDRH-OAHLLOKOSA-N	1	1	376.258	1.917	20	30		GDEDMO
C[N@H+]1CCC[C@H]1C(=O)N1CCN(c2cc(C#N)c(Br)cn2)CC1	ZINC000603312972	652696975	/nfs/dbraw/zinc/69/69/75/652696975.db2.gz	BMOBHCHNYMMHQD-AWEZNQCLSA-N	1	1	378.274	1.459	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1	ZINC000685339942	654817518	/nfs/dbraw/zinc/81/75/18/654817518.db2.gz	OVAGOHSKRRYEON-JSGCOSHPSA-N	1	1	385.917	1.751	20	30		GDEDMO
C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1	ZINC000685339942	654817520	/nfs/dbraw/zinc/81/75/20/654817520.db2.gz	OVAGOHSKRRYEON-JSGCOSHPSA-N	1	1	385.917	1.751	20	30		GDEDMO
C[NH+]1CCN(c2ncc(C=[NH+][N-]c3ccc(Br)nc3)cn2)CC1	ZINC000755721113	654998164	/nfs/dbraw/zinc/99/81/64/654998164.db2.gz	IIUIYGAYYLVIMA-UHFFFAOYSA-N	1	1	376.262	1.832	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1COC(=O)CSCc1cc(=O)n2ccsc2n1	ZINC000756545533	655021988	/nfs/dbraw/zinc/02/19/88/655021988.db2.gz	YWEAQYKLGPVYBF-AWEZNQCLSA-N	1	1	377.491	1.630	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1COC(=O)CSCc1cc(=O)n2ccsc2n1	ZINC000756545533	655021989	/nfs/dbraw/zinc/02/19/89/655021989.db2.gz	YWEAQYKLGPVYBF-AWEZNQCLSA-N	1	1	377.491	1.630	20	30		GDEDMO
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC[NH+]2CCSCC2)cc1	ZINC000757927169	655046223	/nfs/dbraw/zinc/04/62/23/655046223.db2.gz	HADWYJMYGBHFKR-UHFFFAOYSA-N	1	1	383.495	1.084	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1cccc(I)c1	ZINC000815082592	655286197	/nfs/dbraw/zinc/28/61/97/655286197.db2.gz	ANEVLSJNPZPAOO-UHFFFAOYSA-N	1	1	392.262	1.525	20	30		GDEDMO
C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1	ZINC000815083401	655286109	/nfs/dbraw/zinc/28/61/09/655286109.db2.gz	WOGHHVGNUAXOIK-UHFFFAOYSA-N	1	1	377.388	1.421	20	30		GDEDMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1cc(C(=O)OCC)c(Cl)cc1F	ZINC000841525978	655337530	/nfs/dbraw/zinc/33/75/30/655337530.db2.gz	UQTQBVQFWRLBAO-UHFFFAOYSA-N	1	1	390.864	1.889	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2C[N@@H+](C3CC3)C[C@H]2C)s1	ZINC000820831375	655417784	/nfs/dbraw/zinc/41/77/84/655417784.db2.gz	JZEFDQLVGIHETB-IUODEOHRSA-N	1	1	383.539	1.354	20	30		GDEDMO
CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2[NH2+]CCc3cc(C#N)ccc32)s1	ZINC000867975123	656136656	/nfs/dbraw/zinc/13/66/56/656136656.db2.gz	IPCLHAZZIHOEHW-MRXNPFEDSA-N	1	1	375.475	1.526	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)N[C@H]1CC[N@H+](Cc2ccc(C)cc2)C1	ZINC000875703734	656554876	/nfs/dbraw/zinc/55/48/76/656554876.db2.gz	IBECPNIOLKORJI-HNNXBMFYSA-N	1	1	380.286	1.710	20	30		GDEDMO
C#CC[N@@H+](CCc1nnnn1C)[C@@H]1CCOc2ccc(Br)cc21	ZINC000878102162	656707069	/nfs/dbraw/zinc/70/70/69/656707069.db2.gz	CCWLXPWHWLRMIL-CQSZACIVSA-N	1	1	376.258	1.974	20	30		GDEDMO
C#CC[N@H+](CCc1nnnn1C)[C@@H]1CCOc2ccc(Br)cc21	ZINC000878102162	656707073	/nfs/dbraw/zinc/70/70/73/656707073.db2.gz	CCWLXPWHWLRMIL-CQSZACIVSA-N	1	1	376.258	1.974	20	30		GDEDMO
CNS(=O)(=O)CC[NH+]1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	ZINC000932945192	657232584	/nfs/dbraw/zinc/23/25/84/657232584.db2.gz	SJQIMMVYVKCXPY-BQBZGAKWSA-N	1	1	390.296	1.638	20	30		GDEDMO
N#Cc1nc(NC(=O)NC[C@@H]2C[N@H+]3CCC[C@H]3CO2)ccc1Br	ZINC000883084313	657268518	/nfs/dbraw/zinc/26/85/18/657268518.db2.gz	NXCZPKSSSXCHLW-WDEREUQCSA-N	1	1	380.246	1.700	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=O)NCCn2cc(Br)ccc2=O)C1	ZINC000884381509	657351369	/nfs/dbraw/zinc/35/13/69/657351369.db2.gz	HSACOUIHSJYZHT-CQSZACIVSA-N	1	1	381.274	1.008	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=O)NCCn2cc(Br)ccc2=O)C1	ZINC000884381509	657351377	/nfs/dbraw/zinc/35/13/77/657351377.db2.gz	HSACOUIHSJYZHT-CQSZACIVSA-N	1	1	381.274	1.008	20	30		GDEDMO
COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncnc2ccc(C#N)cc21	ZINC001164700406	719844654	/nfs/dbraw/zinc/84/46/54/719844654.db2.gz	KHRVDHLJDSCKKC-HRAATJIYSA-N	1	1	395.463	1.734	20	30		GDEDMO
CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc4c(cc3C#N)CCC4)C2)C1	ZINC001164722249	720285161	/nfs/dbraw/zinc/28/51/61/720285161.db2.gz	OZJSQPVTPWIGRH-NRFANRHFSA-N	1	1	383.496	1.107	20	30		GDEDMO
CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc4c(cc3C#N)CCC4)C2)C1	ZINC001164722249	720285174	/nfs/dbraw/zinc/28/51/74/720285174.db2.gz	OZJSQPVTPWIGRH-NRFANRHFSA-N	1	1	383.496	1.107	20	30		GDEDMO
N#Cc1cc2c(nc1N1CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C1)CCCC2	ZINC001164740383	720760694	/nfs/dbraw/zinc/76/06/94/720760694.db2.gz	KLHKOQFNXYQSMN-QZTJIDSGSA-N	1	1	376.464	1.964	20	30		GDEDMO
COc1nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1C#N	ZINC001164743785	720818640	/nfs/dbraw/zinc/81/86/40/720818640.db2.gz	SINJTNHBLXTTMU-CGTJXYLNSA-N	1	1	394.483	1.328	20	30		GDEDMO
Cc1nc(C#N)cnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1	ZINC001164748884	720842330	/nfs/dbraw/zinc/84/23/30/720842330.db2.gz	VCCALWXLXJEJDX-BHIYHBOVSA-N	1	1	378.484	1.628	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4nc(Cl)ncc4C#N)C3)O2)CC1	ZINC001164887907	721394609	/nfs/dbraw/zinc/39/46/09/721394609.db2.gz	IUUCANHWFRYODX-VQIMIIECSA-N	1	1	390.919	1.767	20	30		GDEDMO
C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4nnc(Cl)cc4C#N)C3)O2)CC1	ZINC001164887421	721395301	/nfs/dbraw/zinc/39/53/01/721395301.db2.gz	IBULZJPWDKOFGY-APWZRJJASA-N	1	1	390.919	1.767	20	30		GDEDMO
COc1nc(N2CC[C@@]3(C2)CCC[C@@H](CN2CC[NH+](C)CC2)O3)ncc1C#N	ZINC001164886803	721395584	/nfs/dbraw/zinc/39/55/84/721395584.db2.gz	GJOIYHRZLIWXPG-FXAWDEMLSA-N	1	1	386.500	1.122	20	30		GDEDMO
C[N@H+](Cc1ccccc1C#N)C[C@@H]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001571299782	946261983	/nfs/dbraw/zinc/26/19/83/946261983.db2.gz	URZIMRJHXCMYGI-AWEZNQCLSA-N	1	1	390.451	1.661	20	30		GDEDMO
C#CCC[N@@H+]1CCC[C@@H]([C@H]2CCCCN2C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1	ZINC001573283592	946720531	/nfs/dbraw/zinc/72/05/31/946720531.db2.gz	VNNVZHVLYIEUEL-CRAIPNDOSA-N	1	1	381.484	1.925	20	30		GDEDMO
C#Cc1ccccc1CC(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2-c2nn[nH]n2)C1	ZINC001573289860	946894802	/nfs/dbraw/zinc/89/48/02/946894802.db2.gz	DZGHMGKMICQOEU-LJQANCHMSA-N	1	1	386.459	1.781	20	30		GDEDMO
C#Cc1cncc(C(=O)NC[C@@H]2CCC[N@H+]2Cc2ccc(-c3nn[nH]n3)cc2)c1	ZINC001573291692	946922442	/nfs/dbraw/zinc/92/24/42/946922442.db2.gz	IIVRCWRNRHYETH-IBGZPJMESA-N	1	1	387.447	1.637	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)c1	ZINC001573292501	946936354	/nfs/dbraw/zinc/93/63/54/946936354.db2.gz	WPFHEIVACKYUAV-MRXNPFEDSA-N	1	1	391.410	1.386	20	30		GDEDMO
C#Cc1cncc(C(=O)N[C@@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)C2)c1	ZINC001573292501	946936364	/nfs/dbraw/zinc/93/63/64/946936364.db2.gz	WPFHEIVACKYUAV-MRXNPFEDSA-N	1	1	391.410	1.386	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC2(C1)CCC[N@@H+](Cc1ccc(F)c(-c3nn[nH]n3)c1)C2	ZINC001573561421	946962859	/nfs/dbraw/zinc/96/28/59/946962859.db2.gz	KPTNYHUHXLOBNR-CYBMUJFWSA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)s1)C2	ZINC001573564066	946988059	/nfs/dbraw/zinc/98/80/59/946988059.db2.gz	FGBRMZWXDDMPIS-FZKQIMNGSA-N	1	1	385.497	1.902	20	30		GDEDMO
C=C(Cl)C[N@@H+]1C[C@@]2(C)CN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@@]2(C)C1	ZINC001573295202	947010933	/nfs/dbraw/zinc/01/09/33/947010933.db2.gz	MOEHTXZXDXQTJX-CALCHBBNSA-N	1	1	375.864	1.731	20	30		GDEDMO
C=C(Cl)C[N@H+]1C[C@@]2(C)CN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C[C@@]2(C)C1	ZINC001573295202	947010946	/nfs/dbraw/zinc/01/09/46/947010946.db2.gz	MOEHTXZXDXQTJX-CALCHBBNSA-N	1	1	375.864	1.731	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@@H](C[N@@H+](C)Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573567941	947059435	/nfs/dbraw/zinc/05/94/35/947059435.db2.gz	VDVZHIOJONVWEV-HIFRSBDPSA-N	1	1	385.447	1.836	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1CC[C@@]2(CC[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C2)C1	ZINC001573567918	947060544	/nfs/dbraw/zinc/06/05/44/947060544.db2.gz	UXOJCUCNOPSQTD-ORAYPTAESA-N	1	1	383.431	1.590	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2[C@@H]1CC[N@H+]2Cc1cc(F)ccc1-c1nn[nH]n1	ZINC001573567971	947063447	/nfs/dbraw/zinc/06/34/47/947063447.db2.gz	VULIYICCKZYTQT-DQYPLSBCSA-N	1	1	383.431	1.731	20	30		GDEDMO
C[C@H](C#N)C(=O)N1C[C@@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)c(F)c3)CC[C@@H]2C1	ZINC001573569803	947078109	/nfs/dbraw/zinc/07/81/09/947078109.db2.gz	FOAKVSQKFWBWNM-YUELXQCFSA-N	1	1	383.431	1.446	20	30		GDEDMO
C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@H+](Cc3cc(F)ccc3-c3nn[nH]n3)CC[C@@H]2C1	ZINC001573570412	947087156	/nfs/dbraw/zinc/08/71/56/947087156.db2.gz	NZPCANRZAPYCMA-GUTXKFCHSA-N	1	1	383.431	1.446	20	30		GDEDMO
C[C@H](C#N)C(=O)N1CCC[C@H]2C[N@@H+](Cc3ccc(F)c(-c4nn[nH]n4)c3)C[C@H]21	ZINC001573570486	947089992	/nfs/dbraw/zinc/08/99/92/947089992.db2.gz	QCBSIBKFNXAHOK-HACGYAERSA-N	1	1	383.431	1.588	20	30		GDEDMO
C=CC(C)(C)C(=O)N(C)CC[NH+]1CCN(c2ncccc2-c2nn[nH]n2)CC1	ZINC001573299923	947102657	/nfs/dbraw/zinc/10/26/57/947102657.db2.gz	HHKMYDHGKHHVLN-UHFFFAOYSA-N	1	1	384.488	1.054	20	30		GDEDMO
C=C[C@@](C)(O)CC(=O)N[C@]1(C)CC[N@@H+](Cc2ccc(F)c(-c3nn[nH]n3)c2)C1	ZINC001573310030	947214661	/nfs/dbraw/zinc/21/46/61/947214661.db2.gz	RKMJMVPWOAWHGN-RTBURBONSA-N	1	1	388.447	1.414	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2Cc1ccccc1-c1nn[nH]n1	ZINC001573335614	947482089	/nfs/dbraw/zinc/48/20/89/947482089.db2.gz	BJNOFLFWIRBNHO-XIRDDKMYSA-N	1	1	382.468	1.633	20	30		GDEDMO
C=CCCO[C@@H](C)C(=O)N1C[C@@H]2C[C@H]1C[N@H+]2Cc1ccccc1-c1nn[nH]n1	ZINC001573335614	947482097	/nfs/dbraw/zinc/48/20/97/947482097.db2.gz	BJNOFLFWIRBNHO-XIRDDKMYSA-N	1	1	382.468	1.633	20	30		GDEDMO
C=CCCOCC(=O)N1CCC[C@@H]2[C@H]1CCN2c1cc[nH+]cc1-c1nn[nH]n1	ZINC001573336188	947502689	/nfs/dbraw/zinc/50/26/89/947502689.db2.gz	KQCHCAPWUQBZBS-IAGOWNOFSA-N	1	1	383.456	1.424	20	30		GDEDMO
C=CCOCC(=O)N1CCCC[C@H]1C[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1	ZINC001573342747	947543812	/nfs/dbraw/zinc/54/38/12/947543812.db2.gz	BVIJYHBWXHQLAM-SFHVURJKSA-N	1	1	384.484	1.882	20	30		GDEDMO
C=CCOCC(=O)NC[C@@]1(C)CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C1	ZINC001573344167	947568239	/nfs/dbraw/zinc/56/82/39/947568239.db2.gz	XSTFONOCEMNAHS-GOSISDBHSA-N	1	1	390.513	1.849	20	30		GDEDMO
CC#CCCCC(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3F)C[C@H]21	ZINC001573358591	947666906	/nfs/dbraw/zinc/66/69/06/947666906.db2.gz	MPAMZIWVMNHMHD-MNZLEMJZSA-N	1	1	382.443	1.746	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@@H+]1CC#Cc1ccccc1	ZINC001575891032	949979910	/nfs/dbraw/zinc/97/99/10/949979910.db2.gz	DGXKRQPANDNZRU-NVXWUHKLSA-N	1	1	389.463	1.829	20	30		GDEDMO
C[C@@H]1[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCC[N@H+]1CC#Cc1ccccc1	ZINC001575891032	949979918	/nfs/dbraw/zinc/97/99/18/949979918.db2.gz	DGXKRQPANDNZRU-NVXWUHKLSA-N	1	1	389.463	1.829	20	30		GDEDMO
C[C@@H]1CC[N@H+](Cc2ccccc2)C[C@H]1Nc1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001576215941	950719487	/nfs/dbraw/zinc/71/94/87/950719487.db2.gz	WWHBHCYBUZWHNC-CZUORRHYSA-N	1	1	375.440	1.851	20	30		GDEDMO
C[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1Nc1cnc(C#N)c(-c2nn[nH]n2)n1	ZINC001576215941	950719502	/nfs/dbraw/zinc/71/95/02/950719502.db2.gz	WWHBHCYBUZWHNC-CZUORRHYSA-N	1	1	375.440	1.851	20	30		GDEDMO
N#Cc1ccc(C(=O)N2CCC[N@@H+](Cc3ccccc3-c3nn[nH]n3)CC2)[nH]1	ZINC001571119466	952491480	/nfs/dbraw/zinc/49/14/80/952491480.db2.gz	BXAPTJPAAVWTKB-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)CNC(=O)c2cccc(Br)c2)CC1	ZINC000064442495	530750296	/nfs/dbraw/zinc/75/02/96/530750296.db2.gz	YGYFRBIGQAGWQD-UHFFFAOYSA-N	1	1	378.270	1.346	20	30		GDEDMO
C[N@@H+](CCCc1[nH]nc(N)c1C#N)[C@@H](C(N)=O)c1cccc(Br)c1	ZINC000121464646	530957243	/nfs/dbraw/zinc/95/72/43/530957243.db2.gz	NNJWCTLKMCPHTA-CQSZACIVSA-N	1	1	391.273	1.717	20	30		GDEDMO
C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N(C)Cc1ccccc1Br	ZINC000262759076	531129457	/nfs/dbraw/zinc/12/94/57/531129457.db2.gz	FMACNMVXKIAQCU-OAHLLOKOSA-N	1	1	382.350	1.702	20	30		GDEDMO
NS(=O)(=O)NC[C@H]1CCC[N@H+](CC#Cc2ccc(C(F)(F)F)cc2)C1	ZINC000267364246	531422170	/nfs/dbraw/zinc/42/21/70/531422170.db2.gz	IWDLAAXOWXUZCX-CQSZACIVSA-N	1	1	375.416	1.562	20	30		GDEDMO
NS(=O)(=O)NC[C@H]1CCC[N@@H+](CC#Cc2ccc(C(F)(F)F)cc2)C1	ZINC000267364246	531422174	/nfs/dbraw/zinc/42/21/74/531422174.db2.gz	IWDLAAXOWXUZCX-CQSZACIVSA-N	1	1	375.416	1.562	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)CCNC(=O)c1cc(F)ccc1Br	ZINC000293984149	531456027	/nfs/dbraw/zinc/45/60/27/531456027.db2.gz	NFYONOBPHGIFBT-UHFFFAOYSA-N	1	1	398.276	1.779	20	30		GDEDMO
N#Cc1ccc(CSc2nnc(NC(=O)NCC(F)(F)C[NH3+])s2)cc1	ZINC000414913119	531464217	/nfs/dbraw/zinc/46/42/17/531464217.db2.gz	LOPJKHSBGRYOPK-UHFFFAOYSA-N	1	1	384.437	2.418	20	30		GDEDMO
COCCC[N@@H+](C)CCNS(=O)(=O)c1cc(Br)ccc1C#N	ZINC000416407512	531602817	/nfs/dbraw/zinc/60/28/17/531602817.db2.gz	KOHVVPSDSCRBCM-UHFFFAOYSA-N	1	1	390.303	1.567	20	30		GDEDMO
COCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1	ZINC000282390745	531747768	/nfs/dbraw/zinc/74/77/68/531747768.db2.gz	RMGCAJSYMSTJGE-GFCCVEGCSA-N	1	1	377.388	1.576	20	30		GDEDMO
COCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1	ZINC000282390745	531747779	/nfs/dbraw/zinc/74/77/79/531747779.db2.gz	RMGCAJSYMSTJGE-GFCCVEGCSA-N	1	1	377.388	1.576	20	30		GDEDMO
C=CCS(=O)(=O)CC[NH2+]Cc1ccc(C(=O)OC)cc1Br	ZINC000284431943	531957316	/nfs/dbraw/zinc/95/73/16/531957316.db2.gz	RZPPMCIINWFHSC-UHFFFAOYSA-N	1	1	376.272	1.926	20	30		GDEDMO
NS(=O)(=O)c1cccc(NC(=O)CC[N@H+]2CCS[C@@H]3COCC[C@H]32)c1	ZINC000330177916	532117518	/nfs/dbraw/zinc/11/75/18/532117518.db2.gz	LCYHTYKAYKUVHS-HUUCEWRRSA-N	1	1	385.511	1.518	20	30		GDEDMO
CNC(=O)C[NH+]1CCC(NC(=O)Nc2ccc(C#N)c(Br)c2)CC1	ZINC000287147792	532198877	/nfs/dbraw/zinc/19/88/77/532198877.db2.gz	HZUZTSUIFKTANQ-UHFFFAOYSA-N	1	1	394.273	1.653	20	30		GDEDMO
C#Cc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)nc1	ZINC000735390360	598749480	/nfs/dbraw/zinc/74/94/80/598749480.db2.gz	YAOMKELGPGJHMV-UHFFFAOYSA-N	1	1	387.447	1.591	20	30		GDEDMO
C=CCN(CC=C)C(=O)C[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1	ZINC000735418624	598765897	/nfs/dbraw/zinc/76/58/97/598765897.db2.gz	GCICSVVSQWNQBC-UHFFFAOYSA-N	1	1	382.468	1.911	20	30		GDEDMO
N#Cc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)[nH]1	ZINC000826384174	607688881	/nfs/dbraw/zinc/68/88/81/607688881.db2.gz	JYOKENLWRZOKNA-UHFFFAOYSA-N	1	1	376.424	1.415	20	30		GDEDMO
C#CCC[NH+]1CCN([C@H](C)C(=O)Nc2ccc(-c3nn[nH]n3)c(Cl)c2)CC1	ZINC000823844641	608079879	/nfs/dbraw/zinc/07/98/79/608079879.db2.gz	FCBHNKGSSWHJCI-CYBMUJFWSA-N	1	1	387.875	1.488	20	30		GDEDMO
C#CCOc1ccc(C[NH+]2CCN(c3ncccc3-c3nn[nH]n3)CC2)cc1	ZINC000823856761	608508146	/nfs/dbraw/zinc/50/81/46/608508146.db2.gz	XNTMRACABNGHDE-UHFFFAOYSA-N	1	1	375.436	1.596	20	30		GDEDMO
CSc1ccc([C@H](CNS(=O)(=O)N2CCO[C@@H](C#N)C2)[NH+](C)C)cc1	ZINC000550023484	650587660	/nfs/dbraw/zinc/58/76/60/650587660.db2.gz	BOPTWLYOHOZDIF-HOCLYGCPSA-N	1	1	384.527	1.070	20	30		GDEDMO
O=C(NCC1([NH+]2CCSCC2)CCCC1)N[C@@H]1CCCS(=O)(=O)C1	ZINC000329839125	645331577	/nfs/dbraw/zinc/33/15/77/645331577.db2.gz	MSUHMINBAYVDLC-CQSZACIVSA-N	1	1	375.560	1.429	20	30		GDEDMO
CC[N@H+]1C[C@]2(C[C@@H](O)[C@H](NS(=O)(=O)c3ccsc3C#N)C2)[C@H]1C(C)C	ZINC000920303903	660269774	/nfs/dbraw/zinc/26/97/74/660269774.db2.gz	TXTKGKDZHCVAFN-KFZJALRRSA-N	1	1	383.539	1.768	20	30		GDEDMO
C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(Br)c(F)c2)CC1	ZINC000921437043	660300250	/nfs/dbraw/zinc/30/02/50/660300250.db2.gz	KKHYNZHZYAJMRL-UHFFFAOYSA-N	1	1	375.263	1.964	20	30		GDEDMO
C[NH+]1CCN([C@@H](CNS(=O)(=O)CC2(CC#N)CC2)c2cccs2)CC1	ZINC000578026666	651766649	/nfs/dbraw/zinc/76/66/49/651766649.db2.gz	MJPAHCIQLHFHFY-HNNXBMFYSA-N	1	1	382.555	1.650	20	30		GDEDMO
CSC[C@](C)(O)CNc1cc(C)[nH+]c(NC[C@@](C)(O)CSC)c1C#N	ZINC000589114353	652108528	/nfs/dbraw/zinc/10/85/28/652108528.db2.gz	XYHUPODXJYQDMV-IAGOWNOFSA-N	1	1	384.571	2.314	20	30		GDEDMO
N#Cc1cc(Br)ccc1CC(=O)NC[C@H]1C[N@H+]2CCN1CCC2	ZINC000597624535	652455196	/nfs/dbraw/zinc/45/51/96/652455196.db2.gz	CMXVFZMKHHJLBM-INIZCTEOSA-N	1	1	377.286	1.369	20	30		GDEDMO
N#Cc1c(Br)cccc1OCC(=O)N1CC[C@@H]([N@H+]2CC[C@H](O)C2)C1	ZINC000599941695	652519458	/nfs/dbraw/zinc/51/94/58/652519458.db2.gz	XHTYFRYTWWKZIN-OLZOCXBDSA-N	1	1	394.269	1.367	20	30		GDEDMO
Cn1ncc(Br)c1C[NH2+]C[C@H](O)COc1ccc(CC#N)cc1	ZINC000601969042	652612287	/nfs/dbraw/zinc/61/22/87/652612287.db2.gz	RRAQKQOJQPPTBV-ZDUSSCGKSA-N	1	1	379.258	1.778	20	30		GDEDMO
C=C(Br)CNC(=O)C(=O)NCc1ccc(C)[nH+]c1N1CCCC1	ZINC000807640776	655087705	/nfs/dbraw/zinc/08/77/05/655087705.db2.gz	YVEGUUAAIBPLFM-UHFFFAOYSA-N	1	1	381.274	1.631	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1cc(Br)ccc1F	ZINC000836991183	655162377	/nfs/dbraw/zinc/16/23/77/655162377.db2.gz	GSGGVEGZFOEGJU-GUYCJALGSA-N	1	1	397.288	1.953	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](CO)Cc1cc(Br)ccc1F	ZINC000836991183	655162379	/nfs/dbraw/zinc/16/23/79/655162379.db2.gz	GSGGVEGZFOEGJU-GUYCJALGSA-N	1	1	397.288	1.953	20	30		GDEDMO
C#CC[N@@H+](C)CCCNC(=O)c1cc(S(=O)(=O)N2CCC2)ccc1Cl	ZINC000818603127	655377205	/nfs/dbraw/zinc/37/72/05/655377205.db2.gz	OFYAGSURSKSWAF-UHFFFAOYSA-N	1	1	383.901	1.419	20	30		GDEDMO
C=CCS(=O)(=O)CC[NH2+]CCS(=O)(=O)c1cccc(Br)c1	ZINC000819221672	655388214	/nfs/dbraw/zinc/38/82/14/655388214.db2.gz	HFUYNVBOTLUJIZ-UHFFFAOYSA-N	1	1	396.328	1.413	20	30		GDEDMO
C#C[C@H](NC(=O)N1CC[NH+](C[C@H](C)O)CC1)c1ccc(Br)cc1	ZINC000820612042	655412815	/nfs/dbraw/zinc/41/28/15/655412815.db2.gz	QZHWODABGMCCSR-BBRMVZONSA-N	1	1	380.286	1.831	20	30		GDEDMO
C#C[C@H]1CCC[N@@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000847028919	655464747	/nfs/dbraw/zinc/46/47/47/655464747.db2.gz	JGNKXMIWFYSUFX-ZDUSSCGKSA-N	1	1	383.901	1.874	20	30		GDEDMO
C#C[C@H]1CCC[N@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1	ZINC000847028919	655464749	/nfs/dbraw/zinc/46/47/49/655464749.db2.gz	JGNKXMIWFYSUFX-ZDUSSCGKSA-N	1	1	383.901	1.874	20	30		GDEDMO
C#CCC[NH+]1CCN(C(=O)c2cc(Br)ccc2-n2cnnn2)CC1	ZINC000825078191	655483930	/nfs/dbraw/zinc/48/39/30/655483930.db2.gz	WUDJVYDPLHCROP-UHFFFAOYSA-N	1	1	389.257	1.206	20	30		GDEDMO
CN1CC[NH+](C2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2)CC1	ZINC000867817930	656121325	/nfs/dbraw/zinc/12/13/25/656121325.db2.gz	XGWFAPVKZAXUTH-UHFFFAOYSA-N	1	1	382.917	1.612	20	30		GDEDMO
CC(C)NS(=O)(=O)c1ccc(N=NC2CCC[N@@H+]3CCSC[C@@H]23)nc1	ZINC000872342006	656323433	/nfs/dbraw/zinc/32/34/33/656323433.db2.gz	FQOAZDYGDNZWNW-HNNXBMFYSA-N	1	1	383.543	1.747	20	30		GDEDMO
CC(C)NS(=O)(=O)c1ccc(N=NC2CCC[N@H+]3CCSC[C@@H]23)nc1	ZINC000872342006	656323437	/nfs/dbraw/zinc/32/34/37/656323437.db2.gz	FQOAZDYGDNZWNW-HNNXBMFYSA-N	1	1	383.543	1.747	20	30		GDEDMO
C=CCNS(=O)(=O)c1ccc(CC(=O)NCCCn2cc[nH+]c2C)s1	ZINC000874116971	656443763	/nfs/dbraw/zinc/44/37/63/656443763.db2.gz	RCINADYUVHRBNY-UHFFFAOYSA-N	1	1	382.511	1.466	20	30		GDEDMO
C[N@H+]1CC[C@H]2CN(C(=O)C(=O)Nc3cccc(C#N)c3Br)CC[C@@H]21	ZINC000874174617	656448516	/nfs/dbraw/zinc/44/85/16/656448516.db2.gz	PSMWMDPKMIUBKY-JSGCOSHPSA-N	1	1	391.269	1.812	20	30		GDEDMO
C#CC[N@H+]1CCC[C@H](NC(=O)c2cccnc2-n2cc(Br)cn2)C1	ZINC000923557392	656570696	/nfs/dbraw/zinc/57/06/96/656570696.db2.gz	MUXVTULDQOISKR-AWEZNQCLSA-N	1	1	388.269	1.857	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@H](NC(=O)c2cccnc2-n2cc(Br)cn2)C1	ZINC000923557392	656570701	/nfs/dbraw/zinc/57/07/01/656570701.db2.gz	MUXVTULDQOISKR-AWEZNQCLSA-N	1	1	388.269	1.857	20	30		GDEDMO
N#CC1(NC(=O)C[NH2+][C@@]2(c3ccc(Br)cc3)C[C@@H](O)C2)CCC1	ZINC000880217902	656874865	/nfs/dbraw/zinc/87/48/65/656874865.db2.gz	BGEAAXASMKPNQF-KDYLLFBJSA-N	1	1	378.270	1.951	20	30		GDEDMO
CN(Cc1cc(C#N)cs1)C(=O)C(=O)N[C@@H]1CCC[N@@H+]2CCSC[C@@H]12	ZINC000931824090	657131736	/nfs/dbraw/zinc/13/17/36/657131736.db2.gz	WTRFCJGQUGDCCB-CABCVRRESA-N	1	1	378.523	1.274	20	30		GDEDMO
CN(Cc1cc(C#N)cs1)C(=O)C(=O)N[C@@H]1CCC[N@H+]2CCSC[C@@H]12	ZINC000931824090	657131738	/nfs/dbraw/zinc/13/17/38/657131738.db2.gz	WTRFCJGQUGDCCB-CABCVRRESA-N	1	1	378.523	1.274	20	30		GDEDMO
C#CCN(C(=O)c1c(C)n[nH]c1I)C1CC[NH+](C)CC1	ZINC000886573458	657676637	/nfs/dbraw/zinc/67/66/37/657676637.db2.gz	JIKSYAHDHICUEQ-UHFFFAOYSA-N	1	1	386.237	1.492	20	30		GDEDMO
C[C@@H]1CN(C(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)C[C@H]1Nc1snc(Cl)c1C#N	ZINC001043595287	657760185	/nfs/dbraw/zinc/76/01/85/657760185.db2.gz	DETBCKNCFYLBES-FPQZTECRSA-N	1	1	383.905	1.646	20	30		GDEDMO
C[C@@H]1CN(C(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)C[C@H]1Nc1snc(Cl)c1C#N	ZINC001043595287	657760190	/nfs/dbraw/zinc/76/01/90/657760190.db2.gz	DETBCKNCFYLBES-FPQZTECRSA-N	1	1	383.905	1.646	20	30		GDEDMO
C#CCNC(=O)C1CC[NH+](Cc2sc(N3CCOCC3)nc2Cl)CC1	ZINC000893972500	658484014	/nfs/dbraw/zinc/48/40/14/658484014.db2.gz	DDNKAFYPKFIJJZ-UHFFFAOYSA-N	1	1	382.917	1.595	20	30		GDEDMO
CN1C(=O)C[C@H]([NH+]2C[C@@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1=O	ZINC000899246951	658998686	/nfs/dbraw/zinc/99/86/86/658998686.db2.gz	DAPJBXFOGXNCSP-QYNIQEEDSA-N	1	1	380.235	1.847	20	30		GDEDMO
C#CC[N@H+]1CCC[C@@H](NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C1	ZINC000905571101	659466205	/nfs/dbraw/zinc/46/62/05/659466205.db2.gz	MVHYEVIHQAZROS-OAHLLOKOSA-N	1	1	380.539	1.321	20	30		GDEDMO
C#CC[N@@H+]1CCC[C@@H](NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C1	ZINC000905571101	659466207	/nfs/dbraw/zinc/46/62/07/659466207.db2.gz	MVHYEVIHQAZROS-OAHLLOKOSA-N	1	1	380.539	1.321	20	30		GDEDMO
CN(C)CCN(CC[NH+](C)C)S(=O)(=O)c1c(C#N)sc2ccccc21	ZINC000906910764	659616364	/nfs/dbraw/zinc/61/63/64/659616364.db2.gz	CLLHCIYQQMLCDC-UHFFFAOYSA-N	1	1	380.539	1.887	20	30		GDEDMO