smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N([O-])CCCC[C@H]([NH3+])C(=O)[O-]	ZINC000004096260	560193916	/nfs/dbraw/zinc/19/39/16/560193916.db2.gz	YXKGOSZASIKYPU-ZETCQYMHSA-N	-1	3	204.226	-0.194	10	30	in-vitro	BBEEHM
CC(C)(C)C1=NN[C@@H]([S-])N(N)C1=O	ZINC000005138225	166542301	/nfs/dbraw/zinc/54/23/01/166542301.db2.gz	UEEQZFBEGRGQGN-ZCFIWIBFSA-N	-1	3	202.283	-0.093	10	30		BBEEHM
N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000005419873	571688626	/nfs/dbraw/zinc/68/86/26/571688626.db2.gz	ZSRSLWKGWFFVCM-WDSKDSINSA-N	-1	3	218.278	-0.681	10	30	endogenous,in-man	BBEEHM
C#CCn1cc(Br)c(=O)[n-]c1=O	ZINC000005828019	351187914	/nfs/dbraw/zinc/18/79/14/351187914.db2.gz	MTPQUCUEZUZUCP-UHFFFAOYSA-N	-1	3	229.033	-0.068	10	30		BBEEHM
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000013508097	171395511	/nfs/dbraw/zinc/39/55/11/171395511.db2.gz	JSZMKEYEVLDPDO-ACZMJKKPSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
N[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013541278	571703667	/nfs/dbraw/zinc/70/36/67/571703667.db2.gz	ZSRSLWKGWFFVCM-RITPCOANSA-N	-1	3	218.278	-0.681	10	30	endogenous,in-man	BBEEHM
N#CCCNC(=O)CSC[C@@H](N)C(=O)[O-]	ZINC000019472530	187313858	/nfs/dbraw/zinc/31/38/58/187313858.db2.gz	DATXBCBECMHJGI-ZCFIWIBFSA-N	-1	3	231.277	-0.839	10	30		BBEEHM
C=CCNC(=O)CSC[C@H](N)C(=O)[O-]	ZINC000019487223	166372695	/nfs/dbraw/zinc/37/26/95/166372695.db2.gz	ZBDQIDFGYCYBQX-LURJTMIESA-N	-1	3	218.278	-0.566	10	30		BBEEHM
C=CCNC(=O)CSC[C@@H](N)C(=O)[O-]	ZINC000019487225	166372617	/nfs/dbraw/zinc/37/26/17/166372617.db2.gz	ZBDQIDFGYCYBQX-ZCFIWIBFSA-N	-1	3	218.278	-0.566	10	30		BBEEHM
N=C(N)NN=C(C(=O)[O-])c1ccccc1	ZINC000028250769	181188368	/nfs/dbraw/zinc/18/83/68/181188368.db2.gz	LPMPKFIRFHHMBV-KPKJPENVSA-N	-1	3	206.205	-0.042	10	30		BBEEHM
CNC(=O)c1cc([O-])cc(C(=O)NO)c1	ZINC000028820443	173310050	/nfs/dbraw/zinc/31/00/50/173310050.db2.gz	CIRXPRITXDFZKO-UHFFFAOYSA-N	-1	3	210.189	-0.129	10	30		BBEEHM
NCC(=O)N1CCC([C@@H](CS)C(=O)[O-])CC1	ZINC000028897503	181348295	/nfs/dbraw/zinc/34/82/95/181348295.db2.gz	NPCZDASYWFJQJA-MRVPVSSYSA-N	-1	3	246.332	-0.186	10	30		BBEEHM
NCC(=O)N1CCC([C@H](CS)C(=O)[O-])CC1	ZINC000028897507	181348777	/nfs/dbraw/zinc/34/87/77/181348777.db2.gz	NPCZDASYWFJQJA-QMMMGPOBSA-N	-1	3	246.332	-0.186	10	30		BBEEHM
N=C(N)NN=Cc1ccc(C(=O)[O-])cc1	ZINC000031648119	181322712	/nfs/dbraw/zinc/32/27/12/181322712.db2.gz	RAQABEGPTYMRTN-XGICHPGQSA-N	-1	3	206.205	-0.008	10	30		BBEEHM
CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000033966514	571747844	/nfs/dbraw/zinc/74/78/44/571747844.db2.gz	OELDIVRKHTYFNG-WDSKDSINSA-N	-1	3	220.294	-0.531	10	30	endogenous,in-man	BBEEHM
CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000034117610	571749892	/nfs/dbraw/zinc/74/98/92/571749892.db2.gz	HIZYETOZLYFUFF-BQBZGAKWSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
N#Cc1c2nc(N)c3nc(=O)nc([n-]c1N)c32	ZINC000034256435	346236860	/nfs/dbraw/zinc/23/68/60/346236860.db2.gz	OLXUUSAWBUTKTE-UHFFFAOYSA-N	-1	3	227.187	-0.465	10	30		BBEEHM
N#Cc1ccc(C[C@H](N)C(=O)N[O-])cc1	ZINC000035075543	181110937	/nfs/dbraw/zinc/11/09/37/181110937.db2.gz	LBUVBAXZCRTNMC-VIFPVBQESA-N	-1	3	205.217	-0.067	10	30		BBEEHM
C#CC[N-]S(=O)(=O)c1ccc(=O)[nH]c1	ZINC000036828692	347874172	/nfs/dbraw/zinc/87/41/72/347874172.db2.gz	PPBWROMDZBBHIW-UHFFFAOYSA-N	-1	3	212.230	-0.714	10	30		BBEEHM
CS(=O)(=O)[N-]c1ncc(C#CCN)s1	ZINC000037471319	385040383	/nfs/dbraw/zinc/04/03/83/385040383.db2.gz	YDQVCOGBJCQUAR-UHFFFAOYSA-N	-1	3	231.302	-0.175	10	30		BBEEHM
CS(=O)(=O)[N-]c1cccc(C#CCN)n1	ZINC000037471333	175433301	/nfs/dbraw/zinc/43/33/01/175433301.db2.gz	YSAMZRSQJFNBHF-UHFFFAOYSA-N	-1	3	225.273	-0.237	10	30		BBEEHM
O=C([O-])c1cncc(NC2=NCCN2)c1	ZINC000039086921	343381944	/nfs/dbraw/zinc/38/19/44/343381944.db2.gz	DVJGZZDEXBLFBA-UHFFFAOYSA-N	-1	3	206.205	-0.040	10	30		BBEEHM
C[C@@H]1CN(CCC(=O)N[O-])C[C@H](C)O1	ZINC000039105079	177246184	/nfs/dbraw/zinc/24/61/84/177246184.db2.gz	FMVDUUGLGRRQLB-OCAPTIKFSA-N	-1	3	202.254	-0.009	10	30		BBEEHM
C[C@H]1CN(CCC(=O)N[O-])C[C@H](C)O1	ZINC000039105080	177246406	/nfs/dbraw/zinc/24/64/06/177246406.db2.gz	FMVDUUGLGRRQLB-YUMQZZPRSA-N	-1	3	202.254	-0.009	10	30		BBEEHM
C[C@@H]1CN(CCC(=O)N[O-])C[C@@H](C)O1	ZINC000039105081	176286123	/nfs/dbraw/zinc/28/61/23/176286123.db2.gz	FMVDUUGLGRRQLB-HTQZYQBOSA-N	-1	3	202.254	-0.009	10	30		BBEEHM
N[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000039283785	571755061	/nfs/dbraw/zinc/75/50/61/571755061.db2.gz	ZSRSLWKGWFFVCM-PHDIDXHHSA-N	-1	3	218.278	-0.681	10	30	endogenous,in-man	BBEEHM
N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000039283786	571754984	/nfs/dbraw/zinc/75/49/84/571754984.db2.gz	ZSRSLWKGWFFVCM-NTSWFWBYSA-N	-1	3	218.278	-0.681	10	30	endogenous,in-man	BBEEHM
CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000039976229	571754781	/nfs/dbraw/zinc/75/47/81/571754781.db2.gz	NXTYATMDWQYLGJ-BQBZGAKWSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
N#CCN(CC#N)c1[n-]cnc(=NN)c1[N+](=O)[O-]	ZINC000040617963	181040149	/nfs/dbraw/zinc/04/01/49/181040149.db2.gz	RYYHXEKZGRWTFZ-UHFFFAOYSA-N	-1	3	248.206	-0.476	10	30		BBEEHM
N#CCN(CC#N)c1nc[n-]c(=O)c1N	ZINC000040736790	181040496	/nfs/dbraw/zinc/04/04/96/181040496.db2.gz	MOPYWXNLXYOJOD-UHFFFAOYSA-N	-1	3	204.193	-0.794	10	30		BBEEHM
N#CC[N-]S(=O)(=O)c1cnc(Cl)nc1	ZINC000040807113	373756141	/nfs/dbraw/zinc/75/61/41/373756141.db2.gz	KXPYONXGMKNDIT-UHFFFAOYSA-N	-1	3	232.652	-0.068	10	30		BBEEHM
N#CC[N-]S(=O)(=O)c1ccc(=O)[nH]c1	ZINC000040831224	373809480	/nfs/dbraw/zinc/80/94/80/373809480.db2.gz	AVKRYJOMYRMJNN-UHFFFAOYSA-N	-1	3	213.218	-0.823	10	30		BBEEHM
C#CCNC1(C(=O)[O-])CCS(=O)(=O)CC1	ZINC000042332927	166187923	/nfs/dbraw/zinc/18/79/23/166187923.db2.gz	YTPMBMRAXOTJTJ-UHFFFAOYSA-N	-1	3	231.273	-0.759	10	30		BBEEHM
CC[C@H](C#N)[N-]S(=O)(=O)[C@@H](C)C(=O)OC	ZINC000042537180	171219769	/nfs/dbraw/zinc/21/97/69/171219769.db2.gz	MNGLXVJGAOFVCB-NKWVEPMBSA-N	-1	3	234.277	-0.231	10	30		BBEEHM
CC[C@H](C#N)[N-]S(=O)(=O)[C@H](C)C(=O)OC	ZINC000042537186	171219350	/nfs/dbraw/zinc/21/93/50/171219350.db2.gz	MNGLXVJGAOFVCB-RNFRBKRXSA-N	-1	3	234.277	-0.231	10	30		BBEEHM
Cc1cc([N-]S(=O)(=O)CC#N)n(C)n1	ZINC000044509544	345099663	/nfs/dbraw/zinc/09/96/63/345099663.db2.gz	PUWYIYYLQDJSRL-UHFFFAOYSA-N	-1	3	214.250	-0.006	10	30		BBEEHM
CC(C)C[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000050027070	571766306	/nfs/dbraw/zinc/76/63/06/571766306.db2.gz	NXTYATMDWQYLGJ-NKWVEPMBSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
CC(C)[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000050027076	571766422	/nfs/dbraw/zinc/76/64/22/571766422.db2.gz	OELDIVRKHTYFNG-NTSWFWBYSA-N	-1	3	220.294	-0.531	10	30	endogenous,in-man	BBEEHM
CC(C)C[C@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027089	571766272	/nfs/dbraw/zinc/76/62/72/571766272.db2.gz	HIZYETOZLYFUFF-NKWVEPMBSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
CC[C@H](C)[C@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027333	574415012	/nfs/dbraw/zinc/41/50/12/574415012.db2.gz	JSZMKEYEVLDPDO-XVMARJQXSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-vitro	BBEEHM
CC(C)C[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027511	571767664	/nfs/dbraw/zinc/76/76/64/571767664.db2.gz	NXTYATMDWQYLGJ-RQJHMYQMSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
CC(C)[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027520	571767552	/nfs/dbraw/zinc/76/75/52/571767552.db2.gz	OELDIVRKHTYFNG-RITPCOANSA-N	-1	3	220.294	-0.531	10	30	endogenous,in-man	BBEEHM
CC(C)C[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027540	571768131	/nfs/dbraw/zinc/76/81/31/571768131.db2.gz	NXTYATMDWQYLGJ-RNFRBKRXSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
CC(C)[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027546	571768446	/nfs/dbraw/zinc/76/84/46/571768446.db2.gz	OELDIVRKHTYFNG-PHDIDXHHSA-N	-1	3	220.294	-0.531	10	30	endogenous,in-man	BBEEHM
CC(C)C[C@@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027732	571768939	/nfs/dbraw/zinc/76/89/39/571768939.db2.gz	HIZYETOZLYFUFF-RQJHMYQMSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
CC(C)C[C@@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027737	571768935	/nfs/dbraw/zinc/76/89/35/571768935.db2.gz	HIZYETOZLYFUFF-RNFRBKRXSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027800	571769071	/nfs/dbraw/zinc/76/90/71/571769071.db2.gz	JSZMKEYEVLDPDO-LYFYHCNISA-N	-1	3	234.321	-0.141	10	30	endogenous,in-man	BBEEHM
CC[C@H](C)[C@@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027816	574415146	/nfs/dbraw/zinc/41/51/46/574415146.db2.gz	JSZMKEYEVLDPDO-RRKCRQDMSA-N	-1	3	234.321	-0.141	10	30	endogenous,in-vitro	BBEEHM
Cc1nc(S(=O)(=O)[N-]CC#N)cn1C	ZINC000050253648	344662462	/nfs/dbraw/zinc/66/24/62/344662462.db2.gz	KGOGDFVIRHEGOL-UHFFFAOYSA-N	-1	3	214.250	-0.470	10	30		BBEEHM
N/C(=N/[O-])c1cc([N+](=O)[O-])cnc1OCCO	ZINC000050442513	181180113	/nfs/dbraw/zinc/18/01/13/181180113.db2.gz	QDXKNBBUEYDAMS-UHFFFAOYSA-N	-1	3	242.191	-0.545	10	30		BBEEHM
C[C@@H](C#N)N1CCN([C@@H](C)C(=O)[O-])CC1	ZINC000051660307	385875611	/nfs/dbraw/zinc/87/56/11/385875611.db2.gz	KZMNFEKGVDUOFS-IUCAKERBSA-N	-1	3	211.265	-0.011	10	30		BBEEHM
C[C@H](C#N)N1CCN([C@@H](C)C(=O)[O-])CC1	ZINC000051660309	385874268	/nfs/dbraw/zinc/87/42/68/385874268.db2.gz	KZMNFEKGVDUOFS-BDAKNGLRSA-N	-1	3	211.265	-0.011	10	30		BBEEHM
C[C@H](C(=O)[O-])N1CCN([C@@H](C)C#N)CC1	ZINC000051660312	385875267	/nfs/dbraw/zinc/87/52/67/385875267.db2.gz	KZMNFEKGVDUOFS-DTWKUNHWSA-N	-1	3	211.265	-0.011	10	30		BBEEHM
C[C@H](C#N)N1CCN([C@H](C)C(=O)[O-])CC1	ZINC000051660313	176554679	/nfs/dbraw/zinc/55/46/79/176554679.db2.gz	KZMNFEKGVDUOFS-RKDXNWHRSA-N	-1	3	211.265	-0.011	10	30		BBEEHM
C#CCN[C@]1(C(=O)[O-])CN2CCC1CC2	ZINC000051963343	166192047	/nfs/dbraw/zinc/19/20/47/166192047.db2.gz	RHBASKJRRDJEQC-LLVKDONJSA-N	-1	3	208.261	-0.242	10	30		BBEEHM
C#CCN[C@@]1(C(=O)[O-])CN2CCC1CC2	ZINC000051963345	166191033	/nfs/dbraw/zinc/19/10/33/166191033.db2.gz	RHBASKJRRDJEQC-NSHDSACASA-N	-1	3	208.261	-0.242	10	30		BBEEHM
Cn1cnc(S(=O)(=O)[N-]CC#N)c1	ZINC000052096276	350918746	/nfs/dbraw/zinc/91/87/46/350918746.db2.gz	YRJSQVCERFAGJA-UHFFFAOYSA-N	-1	3	200.223	-0.778	10	30		BBEEHM
C#CC(=O)N1CCCN(CC(=O)[O-])CC1	ZINC000061125990	166108370	/nfs/dbraw/zinc/10/83/70/166108370.db2.gz	ASQNMCHMRDIHHR-UHFFFAOYSA-N	-1	3	210.233	-0.762	10	30		BBEEHM
C#CCNC(=O)N1CCCN(CC(=O)[O-])CC1	ZINC000061145295	166175226	/nfs/dbraw/zinc/17/52/26/166175226.db2.gz	DTMCSFPPVBFSBN-UHFFFAOYSA-N	-1	3	239.275	-0.579	10	30		BBEEHM
C[C@@H](C#N)N1CCCN(CC(=O)[O-])CC1	ZINC000061146152	384308603	/nfs/dbraw/zinc/30/86/03/384308603.db2.gz	YYLYMUAHYAVEAC-VIFPVBQESA-N	-1	3	211.265	-0.009	10	30		BBEEHM
C[C@H](C#N)N1CCCN(CC(=O)[O-])CC1	ZINC000061146153	384308118	/nfs/dbraw/zinc/30/81/18/384308118.db2.gz	YYLYMUAHYAVEAC-SECBINFHSA-N	-1	3	211.265	-0.009	10	30		BBEEHM
N/C(=N/[O-])c1ncn(CCCn2ccnc2)n1	ZINC000061843721	181179235	/nfs/dbraw/zinc/17/92/35/181179235.db2.gz	HXUAPPVYWYSACB-UHFFFAOYSA-N	-1	3	235.251	-0.341	10	30		BBEEHM
COC(=O)CS(=O)(=O)[N-][C@H]1CCC[C@H]1C#N	ZINC000061889850	173614417	/nfs/dbraw/zinc/61/44/17/173614417.db2.gz	ZVQIFMZUSQSTAI-YUMQZZPRSA-N	-1	3	246.288	-0.229	10	30		BBEEHM
C#CCN[C@]1(C(=O)[O-])CCN(C2CC2)C1	ZINC000061991690	166192935	/nfs/dbraw/zinc/19/29/35/166192935.db2.gz	CXOLWGXEYWZWMT-LLVKDONJSA-N	-1	3	208.261	-0.099	10	30		BBEEHM
C#CCN[C@@]1(C(=O)[O-])CCN(C2CC2)C1	ZINC000061991691	166191394	/nfs/dbraw/zinc/19/13/94/166191394.db2.gz	CXOLWGXEYWZWMT-NSHDSACASA-N	-1	3	208.261	-0.099	10	30		BBEEHM
N#Cc1c(F)cccc1S(=O)(=O)[N-]N	ZINC000069938491	374081347	/nfs/dbraw/zinc/08/13/47/374081347.db2.gz	XGPBHFOXONIVPB-UHFFFAOYSA-N	-1	3	215.209	-0.151	10	30		BBEEHM
C[C@@H](C#N)[N-]S(=O)(=O)c1c[nH]cn1	ZINC000069948188	374097989	/nfs/dbraw/zinc/09/79/89/374097989.db2.gz	ZESKGGNUFRWCCB-YFKPBYRVSA-N	-1	3	200.223	-0.400	10	30		BBEEHM
C[C@H](C#N)[N-]S(=O)(=O)c1c[nH]cn1	ZINC000069948189	374098619	/nfs/dbraw/zinc/09/86/19/374098619.db2.gz	ZESKGGNUFRWCCB-RXMQYKEDSA-N	-1	3	200.223	-0.400	10	30		BBEEHM
Cc1nc(S(=O)(=O)[N-][C@@H](C)C#N)c[nH]1	ZINC000069949399	374100057	/nfs/dbraw/zinc/10/00/57/374100057.db2.gz	YLEPLSJWLFCELD-YFKPBYRVSA-N	-1	3	214.250	-0.092	10	30		BBEEHM
Cc1nc(S(=O)(=O)[N-][C@H](C)C#N)c[nH]1	ZINC000069949400	374100588	/nfs/dbraw/zinc/10/05/88/374100588.db2.gz	YLEPLSJWLFCELD-RXMQYKEDSA-N	-1	3	214.250	-0.092	10	30		BBEEHM
N#Cc1ccc(CNC(=O)[C@H](N)CC(=O)[O-])cc1	ZINC000083376387	181107112	/nfs/dbraw/zinc/10/71/12/181107112.db2.gz	AHHAGVRMDPGIDN-SNVBAGLBSA-N	-1	3	247.254	-0.024	10	30		BBEEHM
N#Cc1ccnc(N2CCNC[C@@H]2C(=O)[O-])c1	ZINC000088673475	132428150	/nfs/dbraw/zinc/42/81/50/132428150.db2.gz	PPZAEEWRYFOFQJ-SECBINFHSA-N	-1	3	232.243	-0.184	10	30		BBEEHM
N#Cc1ccnc(N2CCNC[C@H]2C(=O)[O-])c1	ZINC000088673476	387583366	/nfs/dbraw/zinc/58/33/66/387583366.db2.gz	PPZAEEWRYFOFQJ-VIFPVBQESA-N	-1	3	232.243	-0.184	10	30		BBEEHM
N#Cc1cccnc1N1CCNC[C@@H]1C(=O)[O-]	ZINC000088673767	387586628	/nfs/dbraw/zinc/58/66/28/387586628.db2.gz	QRJPZFQNVAACOU-SECBINFHSA-N	-1	3	232.243	-0.184	10	30		BBEEHM
N#Cc1cccnc1N1CCNC[C@H]1C(=O)[O-]	ZINC000088673768	132428144	/nfs/dbraw/zinc/42/81/44/132428144.db2.gz	QRJPZFQNVAACOU-VIFPVBQESA-N	-1	3	232.243	-0.184	10	30		BBEEHM
O=C(CS(=O)(=O)NCc1cccnc1)N[O-]	ZINC000090741798	182005943	/nfs/dbraw/zinc/00/59/43/182005943.db2.gz	JLCUTXIJADGRPN-UHFFFAOYSA-N	-1	3	245.260	-0.994	10	30		BBEEHM
O=C1[N-]C(=O)C(=CNc2ccncc2)C(=O)N1	ZINC000103235829	388582674	/nfs/dbraw/zinc/58/26/74/388582674.db2.gz	SZDVTXIOTXAVOU-LFYBBSHMSA-N	-1	3	232.199	-0.234	10	30		BBEEHM
CNS(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000160533668	357042185	/nfs/dbraw/zinc/04/21/85/357042185.db2.gz	BMUUOWXMJOPQNH-UHFFFAOYSA-N	-1	3	212.234	-0.171	10	30		BBEEHM
C=CC[C@H](NC(=O)C1(N)CCOCC1)C(=O)[O-]	ZINC000161502886	385974898	/nfs/dbraw/zinc/97/48/98/385974898.db2.gz	PWSFSNVCAYTDOC-QMMMGPOBSA-N	-1	3	242.275	-0.360	10	30		BBEEHM
C=CC[C@@H](NC(=O)C1(N)CCOCC1)C(=O)[O-]	ZINC000161503025	385975793	/nfs/dbraw/zinc/97/57/93/385975793.db2.gz	PWSFSNVCAYTDOC-MRVPVSSYSA-N	-1	3	242.275	-0.360	10	30		BBEEHM
N#CCNC(=O)C(=O)[N-]c1cnns1	ZINC000166361031	344872033	/nfs/dbraw/zinc/87/20/33/344872033.db2.gz	HGRHMMSHKIMJPT-UHFFFAOYSA-N	-1	3	211.206	-0.884	10	30		BBEEHM
O=C/C=N/Nc1nc(=O)nc2[nH][n-]cc1-2	ZINC000211588689	398047133	/nfs/dbraw/zinc/04/71/33/398047133.db2.gz	RDLJRXJOHRTJNE-UNXLUWIOSA-N	-1	3	206.165	-0.806	10	30		BBEEHM
C/C(C=O)=N\Nc1nc(=O)nc2[nH][n-]cc1-2	ZINC000211617054	188178806	/nfs/dbraw/zinc/17/88/06/188178806.db2.gz	KRWRTVOOYDTTGR-UUILKARUSA-N	-1	3	220.192	-0.416	10	30		BBEEHM
N#CCn1c(=O)[n-]cc(Br)c1=O	ZINC000220704168	350181895	/nfs/dbraw/zinc/18/18/95/350181895.db2.gz	SQZZOTPJKFYIAN-UHFFFAOYSA-N	-1	3	230.021	-0.177	10	30		BBEEHM
CO[N-]S(=O)(=O)c1cccnc1C#N	ZINC000234744550	344241091	/nfs/dbraw/zinc/24/10/91/344241091.db2.gz	DSHOUWSFNMIYCE-UHFFFAOYSA-N	-1	3	213.218	-0.207	10	30		BBEEHM
NC(=S)NN=C1c2nonc2CCC1=N[O-]	ZINC000254308014	388639287	/nfs/dbraw/zinc/63/92/87/388639287.db2.gz	OLTPKJCYUCYAGW-UHFFFAOYSA-N	-1	3	240.248	-0.617	10	30		BBEEHM
COC(=O)[C@H](O)CC(CC1OCCO1)=N[O-]	ZINC000254500661	388800299	/nfs/dbraw/zinc/80/02/99/388800299.db2.gz	YWOCOCIYNSZHFJ-SSDOTTSWSA-N	-1	3	233.220	-0.496	10	30		BBEEHM
COC(=O)[C@@H](O)CC(CC1OCCO1)=N[O-]	ZINC000254500663	388799271	/nfs/dbraw/zinc/79/92/71/388799271.db2.gz	YWOCOCIYNSZHFJ-ZETCQYMHSA-N	-1	3	233.220	-0.496	10	30		BBEEHM
CS(=O)(=O)[N-][C@]1(C#N)CCSC1	ZINC000306224591	359349299	/nfs/dbraw/zinc/34/92/99/359349299.db2.gz	DTPXAKXTBSSMCP-LURJTMIESA-N	-1	3	206.292	-0.065	10	30		BBEEHM
CS(=O)(=O)[N-][C@@]1(C#N)CCSC1	ZINC000306225015	352997105	/nfs/dbraw/zinc/99/71/05/352997105.db2.gz	DTPXAKXTBSSMCP-ZCFIWIBFSA-N	-1	3	206.292	-0.065	10	30		BBEEHM
N#C[C@H]1CNC[C@H]1[N-]C(=O)C(F)(F)F	ZINC000306289417	359522722	/nfs/dbraw/zinc/52/27/22/359522722.db2.gz	OLDWXPHLDBFBNO-CRCLSJGQSA-N	-1	3	207.155	-0.224	10	30		BBEEHM
N#C[C@@H]1CNC[C@H]1[N-]C(=O)C(F)(F)F	ZINC000306289418	359522918	/nfs/dbraw/zinc/52/29/18/359522918.db2.gz	OLDWXPHLDBFBNO-RFZPGFLSSA-N	-1	3	207.155	-0.224	10	30		BBEEHM
N#C[C@@H]1CNC[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000306289419	359523526	/nfs/dbraw/zinc/52/35/26/359523526.db2.gz	OLDWXPHLDBFBNO-UHNVWZDZSA-N	-1	3	207.155	-0.224	10	30		BBEEHM
N#C[C@H]1CNC[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000306289420	359523566	/nfs/dbraw/zinc/52/35/66/359523566.db2.gz	OLDWXPHLDBFBNO-WHFBIAKZSA-N	-1	3	207.155	-0.224	10	30		BBEEHM
Cn1nnc(Br)c1C(=O)[N-]O	ZINC000306343009	359662076	/nfs/dbraw/zinc/66/20/76/359662076.db2.gz	MZKGXLDLDWSXIE-UHFFFAOYSA-N	-1	3	221.014	-0.303	10	30		BBEEHM
CC1(C)OCC[C@H]1[N-]S(=O)(=O)CC#N	ZINC000306679843	350834260	/nfs/dbraw/zinc/83/42/60/350834260.db2.gz	JAFHBJUSOUBQSY-SSDOTTSWSA-N	-1	3	218.278	-0.003	10	30		BBEEHM
CC1(C)OCC[C@@H]1[N-]S(=O)(=O)CC#N	ZINC000306679844	350834333	/nfs/dbraw/zinc/83/43/33/350834333.db2.gz	JAFHBJUSOUBQSY-ZETCQYMHSA-N	-1	3	218.278	-0.003	10	30		BBEEHM
N#Cc1cccn(C[C@@H](N)C(=O)[O-])c1=O	ZINC000306733612	350903085	/nfs/dbraw/zinc/90/30/85/350903085.db2.gz	TUERUIKVVWUZFA-SSDOTTSWSA-N	-1	3	207.189	-0.868	10	30		BBEEHM
N#Cc1cccn(C[C@H](N)C(=O)[O-])c1=O	ZINC000306733613	350903207	/nfs/dbraw/zinc/90/32/07/350903207.db2.gz	TUERUIKVVWUZFA-ZETCQYMHSA-N	-1	3	207.189	-0.868	10	30		BBEEHM
N#CCn1cc([N-]S(N)(=O)=O)cn1	ZINC000307022165	351426719	/nfs/dbraw/zinc/42/67/19/351426719.db2.gz	UQHLRNLKSXWOBO-UHFFFAOYSA-N	-1	3	201.211	-0.978	10	30		BBEEHM
C#CCN(C)CCCNC(=O)[C@H]1C[C@@H]1C(=O)[O-]	ZINC000328036020	633227697	/nfs/dbraw/zinc/22/76/97/633227697.db2.gz	WIRGDPMRMAFWFJ-UWVGGRQHSA-N	-1	3	238.287	-0.222	10	30		BBEEHM
C#CCN(C)CCCNC(=O)[C@H]1C[C@H]1C(=O)[O-]	ZINC000328036023	633227918	/nfs/dbraw/zinc/22/79/18/633227918.db2.gz	WIRGDPMRMAFWFJ-VHSXEESVSA-N	-1	3	238.287	-0.222	10	30		BBEEHM
CS(=O)(=O)[N-]/N=C(/CO)c1ccccc1	ZINC000584625095	358293911	/nfs/dbraw/zinc/29/39/11/358293911.db2.gz	GPQGRYARADNYTM-KTKRTIGZSA-N	-1	3	228.273	-0.068	10	30		BBEEHM
Cn1c(C=N[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000584658616	358310478	/nfs/dbraw/zinc/31/04/78/358310478.db2.gz	BPERDCUCCZMITA-YCRREMRBSA-N	-1	3	223.192	-0.819	10	30		BBEEHM
CCOC(=O)C=Nc1c(N)[nH]c(=O)[n-]c1=O	ZINC000584659494	387505898	/nfs/dbraw/zinc/50/58/98/387505898.db2.gz	PRKFIVSIXVQXFG-XCVCLJGOSA-N	-1	3	226.192	-0.265	10	30		BBEEHM