smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
c1cc(CCN=NC2=[NH+]CCN2)cc2c1OCO2	ZINC000006006945	342772560	/nfs/dbraw/zinc/77/25/60/342772560.db2.gz	FSZKAMPMVBOPGE-TVPGTPATSA-N	1	1	246.270	0.492	40	30		BCEBMO
C=C(C)CN(CC(=C)C)c1nc(N)nc(N)[nH+]1	ZINC000001673376	187364319	/nfs/dbraw/zinc/36/43/19/187364319.db2.gz	QTHXQXOABBSLKO-UHFFFAOYSA-N	1	1	234.307	0.995	40	30		BCEBMO
N#Cc1cccc(C[N@H+]2CCOC[C@H](O)C2)c1	ZINC000085435998	181137283	/nfs/dbraw/zinc/13/72/83/181137283.db2.gz	SMZVFSXGDCQZLT-CYBMUJFWSA-N	1	1	232.283	0.751	40	30	biogenic,in-vitro	BCEBMO
N#Cc1cccc(C[N@@H+]2CCOC[C@H](O)C2)c1	ZINC000085435998	181137284	/nfs/dbraw/zinc/13/72/84/181137284.db2.gz	SMZVFSXGDCQZLT-CYBMUJFWSA-N	1	1	232.283	0.751	40	30	biogenic,in-vitro	BCEBMO
CN(C)C(=O)[C@@H]1CCC[N@@H+](C[C@H]2CO2)C1	ZINC000242548696	388399629	/nfs/dbraw/zinc/39/96/29/388399629.db2.gz	LTOJWAYLLJYTGZ-ZJUUUORDSA-N	1	1	212.293	0.185	40	30		BCEBMO
N#Cc1cc(N)ccc1N1CC[NH+](CCO)CC1	ZINC000020135238	132330104	/nfs/dbraw/zinc/33/01/04/132330104.db2.gz	BDPSTMVJPYTUHM-UHFFFAOYSA-N	1	1	246.314	0.255	40	30		BCEBMO
C=CC[NH+](CC=C)[C@@H]1[C@H](O)CCO[C@@H]1OC	ZINC000005662558	166338119	/nfs/dbraw/zinc/33/81/19/166338119.db2.gz	MSCBTJDGSXLOKY-UTUOFQBUSA-N	1	1	227.304	0.783	40	30		BCEBMO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](C[C@@H]2CO2)C1	ZINC000016028197	183002850	/nfs/dbraw/zinc/00/28/50/183002850.db2.gz	JVHGRPPYKMTKRC-QJPTWQEYSA-N	1	1	246.310	0.666	40	30		BCEBMO
CN(C)C(=O)[C@H]1CCC[N@@H+](C[C@H]2CO2)C1	ZINC000242548695	388399585	/nfs/dbraw/zinc/39/95/85/388399585.db2.gz	LTOJWAYLLJYTGZ-UWVGGRQHSA-N	1	1	212.293	0.185	40	30		BCEBMO
C#Cc1cnc(N2CC[NH+](C)CC2)nc1	ZINC000585144088	343877561	/nfs/dbraw/zinc/87/75/61/343877561.db2.gz	BEMRKHKVLJVBEX-UHFFFAOYSA-N	1	1	202.261	0.210	40	30		BCEBMO
N/C(C[NH+]1CCC(C(F)F)CC1)=N\O	ZINC000307031004	353050924	/nfs/dbraw/zinc/05/09/24/353050924.db2.gz	OIEWJFGWQTWOEH-UHFFFAOYSA-N	1	1	207.224	0.710	40	30		BCEBMO
C=C(C)CNC(=S)N1CC[NH+](C)CC1	ZINC000006158569	188051532	/nfs/dbraw/zinc/05/15/32/188051532.db2.gz	HGVOAKGURQKUSW-UHFFFAOYSA-N	1	1	213.350	0.684	40	30		BCEBMO
COc1cc(/C=N/N2CC[NH+](C)CC2)ccc1O	ZINC000019681309	371182206	/nfs/dbraw/zinc/18/22/06/371182206.db2.gz	VAVQINOOUSXGLK-GXDHUFHOSA-N	1	1	249.314	0.982	40	30		BCEBMO
C=CCOC[C@H]1[NH2+]CCc2c1nnn2CC	ZINC000306141560	385262685	/nfs/dbraw/zinc/26/26/85/385262685.db2.gz	WAOCFAVJNDLPOZ-SECBINFHSA-N	1	1	222.292	0.687	40	30		BCEBMO
O=C([C@@H]1CCC[N@@H+](C[C@H]2CO2)C1)N1CCCC1	ZINC000242722834	388400715	/nfs/dbraw/zinc/40/07/15/388400715.db2.gz	XWPLFLQCOWOYEH-NEPJUHHUSA-N	1	1	238.331	0.720	40	30		BCEBMO
C=CC[N@@H+]1CC[C@H]2O[C@H](C(=O)N(C)C)CC[C@H]21	ZINC000096065316	166358400	/nfs/dbraw/zinc/35/84/00/166358400.db2.gz	BCLKIZCLMMHHMP-UTUOFQBUSA-N	1	1	238.331	0.883	40	30		BCEBMO
C=CCN1C[C@@H]2C[N@@H+](CC3CC3)C[C@@H]2C1=O	ZINC000096244997	166362017	/nfs/dbraw/zinc/36/20/17/166362017.db2.gz	YETWJEZYXSQDBT-RYUDHWBXSA-N	1	1	220.316	0.973	40	30		BCEBMO
Cc1cc(/C=N/O)cnc1N1CC[NH+](C)CC1	ZINC000072222550	259320778	/nfs/dbraw/zinc/32/07/78/259320778.db2.gz	PJTLWBUMXMRPSA-NTEUORMPSA-N	1	1	234.303	0.950	40	30		BCEBMO
C[NH+]1CCN(N[C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1	ZINC000100988713	384360920	/nfs/dbraw/zinc/36/09/20/384360920.db2.gz	QTNHSTRWIPBCKE-JHTQXENMSA-N	1	1	238.335	0.367	40	30		BCEBMO
COCCn1c(C#N)cc(N)c1[NH+](C)C	ZINC000225863764	386221933	/nfs/dbraw/zinc/22/19/33/386221933.db2.gz	XJLLPVGKRWWEPA-UHFFFAOYSA-N	1	1	208.265	0.654	40	30		BCEBMO
O=C([C@@H]1CCCC[N@H+]1C[C@H]1CO1)N1CCCC1	ZINC000252486233	388653405	/nfs/dbraw/zinc/65/34/05/388653405.db2.gz	GYYUVPZHYSIIAV-RYUDHWBXSA-N	1	1	238.331	0.862	40	30		BCEBMO
C=CCOC(=O)CC[C@@H]([NH3+])C(=O)OCC=C	ZINC000004521525	487915942	/nfs/dbraw/zinc/91/59/42/487915942.db2.gz	JQTAOTLIRWYSFQ-SECBINFHSA-N	1	1	227.260	0.552	40	30		BCEBMO
CC(C)C12CN3CC(C[N@@H+](C1)CC3)/C2=N/N	ZINC000022917378	342837629	/nfs/dbraw/zinc/83/76/29/342837629.db2.gz	VXDQGLMYXKKNBL-KAMYIIQDSA-N	1	1	222.336	0.205	40	30		BCEBMO
COC[C@@H]1CCC[N@@H+](C/C(N)=N/O)C1	ZINC000234726235	357820858	/nfs/dbraw/zinc/82/08/58/357820858.db2.gz	BYKOQDNTKLIEAL-MRVPVSSYSA-N	1	1	201.270	0.091	40	30		BCEBMO
CN(C)C(=O)[C@H]1CCCC[N@H+]1C[C@H]1CO1	ZINC000109690149	369519041	/nfs/dbraw/zinc/51/90/41/369519041.db2.gz	XNLZACRAAZUECN-VHSXEESVSA-N	1	1	212.293	0.328	40	30		BCEBMO
CN(C)C(=O)[C@@H]1CCCC[N@H+]1C[C@H]1CO1	ZINC000109690145	369519109	/nfs/dbraw/zinc/51/91/09/369519109.db2.gz	XNLZACRAAZUECN-UWVGGRQHSA-N	1	1	212.293	0.328	40	30		BCEBMO
C[NH+]1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1	ZINC000100971153	384364976	/nfs/dbraw/zinc/36/49/76/384364976.db2.gz	WLTYDLCRBUYWEQ-RIWKKABJSA-N	1	1	223.320	0.863	40	30		BCEBMO
c1cn([C@H]2CCC[N@H+](C[C@@H]3CO3)C2)cn1	ZINC000096510520	385249992	/nfs/dbraw/zinc/24/99/92/385249992.db2.gz	RATGRHCNHVZZBP-WDEREUQCSA-N	1	1	207.277	0.919	40	30		BCEBMO
C[NH+]1CCN(c2ncc(C#N)cn2)CC1	ZINC000096511735	385252240	/nfs/dbraw/zinc/25/22/40/385252240.db2.gz	UXSDFEAXDJXAJA-UHFFFAOYSA-N	1	1	203.249	0.100	40	30		BCEBMO
C[N@H+]1CCCN(c2ncc(C#N)cn2)CC1	ZINC000096511740	173018695	/nfs/dbraw/zinc/01/86/95/173018695.db2.gz	UDJGOLOGUCWZMA-UHFFFAOYSA-N	1	1	217.276	0.490	40	30		BCEBMO
c1cc(CCN=NC2=[NH+]CCN2)cc2c1OCO2	ZINC000006513364	342778937	/nfs/dbraw/zinc/77/89/37/342778937.db2.gz	FSZKAMPMVBOPGE-SYZQJQIISA-N	1	1	246.270	0.492	40	30		BCEBMO
CC(C)[N@H+]1CC[C@@H](COS(C)(=O)=O)C1	ZINC000039320980	187263621	/nfs/dbraw/zinc/26/36/21/187263621.db2.gz	HWNRZIFZPQQCCU-SECBINFHSA-N	1	1	221.322	0.693	40	30		BCEBMO
C[NH+]1CCN(c2ccc([C@@H](N)C#N)o2)CC1	ZINC000409438481	343844237	/nfs/dbraw/zinc/84/42/37/343844237.db2.gz	CUXNZVNWCVEFJU-VIFPVBQESA-N	1	1	220.276	0.555	40	30		BCEBMO
N#CCC(=O)N1CC[NH+](C[C@@H]2CCCO2)CC1	ZINC000409429875	350476804	/nfs/dbraw/zinc/47/68/04/350476804.db2.gz	PPFYJDGOUJUFRB-NSHDSACASA-N	1	1	237.303	0.223	40	30		BCEBMO
CCOC[C@@H]1CCCC[N@@H+]1CC(N)=NO	ZINC000313238624	355778995	/nfs/dbraw/zinc/77/89/95/355778995.db2.gz	XCTOEODQRQDNQP-VIFPVBQESA-N	1	1	215.297	0.624	40	30		BCEBMO
CCOC[C@@H]1CCCC[N@H+]1CC(N)=NO	ZINC000313238624	355778998	/nfs/dbraw/zinc/77/89/98/355778998.db2.gz	XCTOEODQRQDNQP-VIFPVBQESA-N	1	1	215.297	0.624	40	30		BCEBMO
N#CCC(=O)N1CC[NH+]([C@@H]2CCSC2)CC1	ZINC000372241856	134231005	/nfs/dbraw/zinc/23/10/05/134231005.db2.gz	QCYMEQHJNXWZKQ-SNVBAGLBSA-N	1	1	239.344	0.550	40	30		BCEBMO
C=CCOCc1nnn2c1C[N@@H+](C)CC2	ZINC000096084262	386586318	/nfs/dbraw/zinc/58/63/18/386586318.db2.gz	DRGKLCWHISVKCB-UHFFFAOYSA-N	1	1	208.265	0.426	40	30		BCEBMO
C[NH+]1CCN(c2nc(C#N)ccc2N)CC1	ZINC000064864650	132389727	/nfs/dbraw/zinc/38/97/27/132389727.db2.gz	KBFGQTQFNCXUNV-UHFFFAOYSA-N	1	1	217.276	0.287	40	30		BCEBMO
CN(C)/C=[NH+]\c1nonc1-c1ncno1	ZINC000005719518	172351852	/nfs/dbraw/zinc/35/18/52/172351852.db2.gz	XZFZGLMQQKHFMV-WTKPLQERSA-N	1	1	208.181	0.341	40	30		BCEBMO
C[N@@H+]1[C@@H]2CC[C@H]1CC(OS(C)(=O)=O)C2	ZINC000005967195	173207314	/nfs/dbraw/zinc/20/73/14/173207314.db2.gz	JDDPSVBBPCQWAL-JVHMLUBASA-N	1	1	219.306	0.588	40	30		BCEBMO
C[NH+]1CCN(c2ccc([C@H](N)C#N)o2)CC1	ZINC000409438478	343844253	/nfs/dbraw/zinc/84/42/53/343844253.db2.gz	CUXNZVNWCVEFJU-SECBINFHSA-N	1	1	220.276	0.555	40	30		BCEBMO
CC(C)[N@H+]1CC[C@H](COS(C)(=O)=O)C1	ZINC000039320978	188291083	/nfs/dbraw/zinc/29/10/83/188291083.db2.gz	HWNRZIFZPQQCCU-VIFPVBQESA-N	1	1	221.322	0.693	40	30		BCEBMO
NC(=[NH2+])NC1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000031667029	181323087	/nfs/dbraw/zinc/32/30/87/181323087.db2.gz	ODRHRYDINUZZGB-UHFFFAOYSA-N	1	1	249.657	0.789	40	30		BCEBMO
C=CCOC[C@@H]1[NH2+]CCc2c1nnn2C	ZINC000306129142	385256783	/nfs/dbraw/zinc/25/67/83/385256783.db2.gz	HVPQJTSYCCAAAO-QMMMGPOBSA-N	1	1	208.265	0.205	40	30		BCEBMO
c1cn([C@@H]2CCC[N@H+](C[C@@H]3CO3)C2)cn1	ZINC000096510519	385248689	/nfs/dbraw/zinc/24/86/89/385248689.db2.gz	RATGRHCNHVZZBP-GHMZBOCLSA-N	1	1	207.277	0.919	40	30		BCEBMO
C=CCOC[C@@H]1C[N@@H+](C)Cc2nnn(C)c21	ZINC000096198552	386591423	/nfs/dbraw/zinc/59/14/23/386591423.db2.gz	ZYIQHXDZLHLNEE-VIFPVBQESA-N	1	1	222.292	0.547	40	30		BCEBMO
C=CC[NH+](CC=C)[C@H]1[C@H](O)CCO[C@H]1OC	ZINC000005662561	166336581	/nfs/dbraw/zinc/33/65/81/166336581.db2.gz	MSCBTJDGSXLOKY-GRYCIOLGSA-N	1	1	227.304	0.783	40	30		BCEBMO
C=CC[N@@H+]1CCC2(CN(S(=O)(=O)CC)C2)C1	ZINC000096202493	166353663	/nfs/dbraw/zinc/35/36/63/166353663.db2.gz	JPIMWYNIVXSHMF-UHFFFAOYSA-N	1	1	244.360	0.530	40	30		BCEBMO
CCOC(=O)[C@H](C#N)[n+]1ccc(C)cc1	ZINC000006403430	170264104	/nfs/dbraw/zinc/26/41/04/170264104.db2.gz	DOYJPBDLNDQOBL-JTQLQIEISA-N	1	1	205.237	0.910	40	30		BCEBMO
C[NH+]1CCN([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1	ZINC000100971152	384365146	/nfs/dbraw/zinc/36/51/46/384365146.db2.gz	WLTYDLCRBUYWEQ-CPKUAUQYSA-N	1	1	223.320	0.863	40	30		BCEBMO
C[C@H]1CCCC[N@H+]1CCCNC(N)=N[N+](=O)[O-]	ZINC000031960167	177075552	/nfs/dbraw/zinc/07/55/52/177075552.db2.gz	YNAHNDIYSDPLRC-VIFPVBQESA-N	1	1	243.311	0.347	40	30		BCEBMO
Cc1nc(-c2csc(NC(N)=[NH2+])n2)c[nH]1	ZINC000004217631	180121537	/nfs/dbraw/zinc/12/15/37/180121537.db2.gz	GIMNAEMRNXUAQP-UHFFFAOYSA-N	1	1	222.277	0.747	40	30	in-man	BCEBMO
Cn1nc(C#N)c2c1C[N@@H+]([C@@H]1CCOC1)CCC2	ZINC000096254404	388812729	/nfs/dbraw/zinc/81/27/29/388812729.db2.gz	AZVONTFXOHGLRG-SNVBAGLBSA-N	1	1	246.314	0.829	40	30		BCEBMO
Cn1nc(C#N)c2c1C[N@H+]([C@@H]1CCOC1)CCC2	ZINC000096254404	388812732	/nfs/dbraw/zinc/81/27/32/388812732.db2.gz	AZVONTFXOHGLRG-SNVBAGLBSA-N	1	1	246.314	0.829	40	30		BCEBMO
Cn1nc(C#N)c2c1C[N@@H+]([C@H]1CCOC1)CCC2	ZINC000096254406	388812746	/nfs/dbraw/zinc/81/27/46/388812746.db2.gz	AZVONTFXOHGLRG-JTQLQIEISA-N	1	1	246.314	0.829	40	30		BCEBMO
Cn1nc(C#N)c2c1C[N@H+]([C@H]1CCOC1)CCC2	ZINC000096254406	388812749	/nfs/dbraw/zinc/81/27/49/388812749.db2.gz	AZVONTFXOHGLRG-JTQLQIEISA-N	1	1	246.314	0.829	40	30		BCEBMO
C=CC[NH+](CC=C)[C@H]1[C@H](O)CCO[C@@H]1OC	ZINC000005662560	166338373	/nfs/dbraw/zinc/33/83/73/166338373.db2.gz	MSCBTJDGSXLOKY-WOPDTQHZSA-N	1	1	227.304	0.783	40	30		BCEBMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OS(C)(=O)=O)C2	ZINC000100025415	173206585	/nfs/dbraw/zinc/20/65/85/173206585.db2.gz	JDDPSVBBPCQWAL-BRPSZJMVSA-N	1	1	219.306	0.588	40	30		BCEBMO
C=CC[NH+]1CCN(c2ncccc2N)CC1	ZINC000409426840	721865444	/nfs/dbraw/zinc/86/54/44/721865444.db2.gz	GTUQCFCOICJDSK-UHFFFAOYSA-N	1	1	218.304	0.972	40	30		BCEBMO
CCOC[C@H]1CCCC[N@@H+]1CC(N)=NO	ZINC000313238623	343791275	/nfs/dbraw/zinc/79/12/75/343791275.db2.gz	XCTOEODQRQDNQP-SECBINFHSA-N	1	1	215.297	0.624	40	30		BCEBMO
CCOC[C@H]1CCCC[N@H+]1CC(N)=NO	ZINC000313238623	343791278	/nfs/dbraw/zinc/79/12/78/343791278.db2.gz	XCTOEODQRQDNQP-SECBINFHSA-N	1	1	215.297	0.624	40	30		BCEBMO
Nc1cc[nH+]c(C#CCN2CCCC2=O)c1	ZINC000585145295	344180393	/nfs/dbraw/zinc/18/03/93/344180393.db2.gz	LRDPALJNOPXBHG-UHFFFAOYSA-N	1	1	215.256	0.638	40	30		BCEBMO
C=C(C)[C@H]1C[NH2+][C@H](C(=O)OC)[C@H]1CC(=O)OC	ZINC000079042092	192371781	/nfs/dbraw/zinc/37/17/81/192371781.db2.gz	NVQFKOVUTLRCIR-NGZCFLSTSA-N	1	1	241.287	0.503	40	30		BCEBMO
N#CCC[C@H](CC#N)N1CC[NH+](CCO)CC1	ZINC000019365478	188107504	/nfs/dbraw/zinc/10/75/04/188107504.db2.gz	QPHIDCFLXKAZFO-GFCCVEGCSA-N	1	1	236.319	0.182	40	30		BCEBMO
C=CCOC(=O)c1sc(NC(N)=[NH2+])nc1C	ZINC000014607239	384396303	/nfs/dbraw/zinc/39/63/03/384396303.db2.gz	NHKUHZFVZUMQLB-UHFFFAOYSA-N	1	1	240.288	0.699	40	30		BCEBMO
N#CCC(=O)N1CC[NH+]([C@H]2CCSC2)CC1	ZINC000372241855	134230968	/nfs/dbraw/zinc/23/09/68/134230968.db2.gz	QCYMEQHJNXWZKQ-JTQLQIEISA-N	1	1	239.344	0.550	40	30		BCEBMO
CC[N@H+]1CC[C@H](COS(C)(=O)=O)C1	ZINC000039320974	170016092	/nfs/dbraw/zinc/01/60/92/170016092.db2.gz	WMYXUONJISVSQZ-QMMMGPOBSA-N	1	1	207.295	0.304	40	30		BCEBMO
CCOC(=O)[C@@H](C#N)[n+]1ccc(C)cc1	ZINC000006403269	170244585	/nfs/dbraw/zinc/24/45/85/170244585.db2.gz	DOYJPBDLNDQOBL-SNVBAGLBSA-N	1	1	205.237	0.910	40	30		BCEBMO
CN(C)/C=[NH+]/c1nonc1-c1ncon1	ZINC000018099499	172351974	/nfs/dbraw/zinc/35/19/74/172351974.db2.gz	KHNPITVUNFXTOI-FPYGCLRLSA-N	1	1	208.181	0.341	40	30		BCEBMO
NC(N)=[NH+]N=CC(Cl)(Cl)Cl	ZINC000005828165	181323111	/nfs/dbraw/zinc/32/31/11/181323111.db2.gz	AJJMWEUYKUTSRX-XLUWADSXSA-N	1	1	203.460	0.616	40	30		BCEBMO
C=CCOC[C@H]1C[N@@H+](C)Cc2nnn(C)c21	ZINC000096198551	386589893	/nfs/dbraw/zinc/58/98/93/386589893.db2.gz	ZYIQHXDZLHLNEE-SECBINFHSA-N	1	1	222.292	0.547	40	30		BCEBMO
C[NH+]1CCN(/N=C/c2ccc([N+](=O)[O-])o2)CC1	ZINC000006379355	173063339	/nfs/dbraw/zinc/06/33/39/173063339.db2.gz	JLRILIQLJUOHPI-DHZHZOJOSA-N	1	1	238.247	0.769	40	30		BCEBMO
N#CCC(=O)N1CC[NH+](C[C@H]2CCCO2)CC1	ZINC000409429874	323133561	/nfs/dbraw/zinc/13/35/61/323133561.db2.gz	PPFYJDGOUJUFRB-LLVKDONJSA-N	1	1	237.303	0.223	40	30		BCEBMO
C#Cc1cccnc1N1CC[NH+](C)CC1	ZINC000401152473	527465178	/nfs/dbraw/zinc/46/51/78/527465178.db2.gz	PYOINUOTQZNICX-UHFFFAOYSA-N	1	1	201.273	0.815	40	30		BCEBMO
O=C([C@H]1CCC[N@H+]1C[C@H]1CO1)N1CCCCC1	ZINC000252486773	259325933	/nfs/dbraw/zinc/32/59/33/259325933.db2.gz	NCYMFWSTTPFFTI-NWDGAFQWSA-N	1	1	238.331	0.862	40	30		BCEBMO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](C[C@H]2CO2)C1	ZINC000135813563	183002617	/nfs/dbraw/zinc/00/26/17/183002617.db2.gz	JVHGRPPYKMTKRC-TUAOUCFPSA-N	1	1	246.310	0.666	40	30		BCEBMO
C[NH+]1CCN(N[C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1	ZINC000100988715	384359623	/nfs/dbraw/zinc/35/96/23/384359623.db2.gz	QTNHSTRWIPBCKE-FUZMFFSOSA-N	1	1	238.335	0.367	40	30		BCEBMO
C=CCOC[C@@H]1[NH2+]CCc2c1nnn2CC	ZINC000306141561	387068708	/nfs/dbraw/zinc/06/87/08/387068708.db2.gz	WAOCFAVJNDLPOZ-VIFPVBQESA-N	1	1	222.292	0.687	40	30		BCEBMO
O=C([C@@H]1CCC[N@H+]1C[C@H]1CO1)N1CCCC1	ZINC000242548906	388399277	/nfs/dbraw/zinc/39/92/77/388399277.db2.gz	MATLRTAMGIUQCF-QWRGUYRKSA-N	1	1	224.304	0.472	40	30		BCEBMO
O=C([C@H]1CCC[N@@H+](C[C@H]2CO2)C1)N1CCCC1	ZINC000242722836	388400903	/nfs/dbraw/zinc/40/09/03/388400903.db2.gz	XWPLFLQCOWOYEH-RYUDHWBXSA-N	1	1	238.331	0.720	40	30		BCEBMO
C=CCN1C[C@@H]2C[N@H+](C(C)C)C[C@@H]2C1=O	ZINC000096244996	166360787	/nfs/dbraw/zinc/36/07/87/166360787.db2.gz	ZMKRCKHOMNCWNE-MNOVXSKESA-N	1	1	208.305	0.971	40	30		BCEBMO
CN(C)c1ccc(/C=[NH+]\NC(N)=S)cc1	ZINC000012410154	188105495	/nfs/dbraw/zinc/10/54/95/188105495.db2.gz	MUDHKEQEBJQRRG-GHXNOFRVSA-N	1	1	222.317	0.920	40	30		BCEBMO
c1cn([C@@H]2CCC[N@H+](C[C@H]3CO3)C2)cn1	ZINC000110751694	369974343	/nfs/dbraw/zinc/97/43/43/369974343.db2.gz	RATGRHCNHVZZBP-MNOVXSKESA-N	1	1	207.277	0.919	40	30		BCEBMO
O=C([C@H]1CCC[N@H+]1C[C@H]1CO1)N1CCCC1	ZINC000242548907	388399730	/nfs/dbraw/zinc/39/97/30/388399730.db2.gz	MATLRTAMGIUQCF-WDEREUQCSA-N	1	1	224.304	0.472	40	30		BCEBMO
O=C([C@@H]1CCC[N@H+]1C[C@H]1CO1)N1CCCCC1	ZINC000252486774	259326345	/nfs/dbraw/zinc/32/63/45/259326345.db2.gz	NCYMFWSTTPFFTI-RYUDHWBXSA-N	1	1	238.331	0.862	40	30		BCEBMO
N#CC1CCN(c2cc(N)[nH+]cn2)CC1	ZINC000308831356	343790141	/nfs/dbraw/zinc/79/01/41/343790141.db2.gz	JOMWJBLFOIBBSM-UHFFFAOYSA-N	1	1	203.249	0.799	40	30		BCEBMO
C#Cc1cnc(N2CCC[N@H+](C)CC2)nc1	ZINC000585144604	343879423	/nfs/dbraw/zinc/87/94/23/343879423.db2.gz	XDEAJMYEBSTIMB-UHFFFAOYSA-N	1	1	216.288	0.600	40	30		BCEBMO
C=CC[NH+](CC=C)[C@@H]1[C@H](O)CCO[C@H]1OC	ZINC000005662559	166338422	/nfs/dbraw/zinc/33/84/22/166338422.db2.gz	MSCBTJDGSXLOKY-IJLUTSLNSA-N	1	1	227.304	0.783	40	30		BCEBMO
Nc1ccc(Cl)cc1N[NH2+]c1cc(=O)[nH][nH]1	ZINC000016385171	181709936	/nfs/dbraw/zinc/70/99/36/181709936.db2.gz	RPDIBRODWRMDCX-UHFFFAOYSA-N	1	1	239.666	0.672	40	30		BCEBMO
C[NH+](C)CCNCC(=O)Nc1ccc(C#N)cc1	ZINC000022584088	388835623	/nfs/dbraw/zinc/83/56/23/388835623.db2.gz	AETICDRRRIPJNL-UHFFFAOYSA-N	1	1	246.314	0.648	40	30		BCEBMO
C=CCNC(=S)N1CC[NH+](CC)CC1	ZINC000004216680	166395554	/nfs/dbraw/zinc/39/55/54/166395554.db2.gz	NHHJTWJXSQEOQX-UHFFFAOYSA-N	1	1	213.350	0.684	40	30		BCEBMO
CC[N@H+]1CC[C@@H](COS(C)(=O)=O)C1	ZINC000039320976	170010432	/nfs/dbraw/zinc/01/04/32/170010432.db2.gz	WMYXUONJISVSQZ-MRVPVSSYSA-N	1	1	207.295	0.304	40	30		BCEBMO
C=CCNc1cc(N2CC[NH2+]CC2)nc(C)n1	ZINC000259084001	342839938	/nfs/dbraw/zinc/83/99/38/342839938.db2.gz	YFLRREILCJWJMG-UHFFFAOYSA-N	1	1	233.319	0.793	40	30		BCEBMO
N#CCC[C@@H](CC#N)N1CC[NH+](CCO)CC1	ZINC000022859750	343056374	/nfs/dbraw/zinc/05/63/74/343056374.db2.gz	QPHIDCFLXKAZFO-LBPRGKRZSA-N	1	1	236.319	0.182	40	30		BCEBMO
C[NH+]1CCN(c2ccc(/C(N)=N\O)o2)CC1	ZINC000213587447	343792432	/nfs/dbraw/zinc/79/24/32/343792432.db2.gz	KPZNCIONTMZQAD-UHFFFAOYSA-N	1	1	224.264	0.126	40	30		BCEBMO
COC[C@H]1CCC[N@@H+](C/C(N)=N/O)C1	ZINC000234728261	343795057	/nfs/dbraw/zinc/79/50/57/343795057.db2.gz	BYKOQDNTKLIEAL-QMMMGPOBSA-N	1	1	201.270	0.091	40	30		BCEBMO
N#Cc1c2c(nn1CC1CC1)CC[NH2+]C2	ZINC000409440553	344463090	/nfs/dbraw/zinc/46/30/90/344463090.db2.gz	UMDFCJHWMQIFPJ-UHFFFAOYSA-N	1	1	202.261	0.810	40	30		BCEBMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNS(C)(=O)=O	ZINC000008300012	188157573	/nfs/dbraw/zinc/15/75/73/188157573.db2.gz	TUONZRHSLDEGLW-GARJFASQSA-N	1	1	244.360	0.432	40	30	biogenic,in-vitro	BCEBMO
CCCNC(=S)N1CC[NH+](C)CC1	ZINC000008829657	384221517	/nfs/dbraw/zinc/22/15/17/384221517.db2.gz	KVVQTSJMYQPSKH-UHFFFAOYSA-N	1	1	201.339	0.930	40	30		BCEBMO
c1cn([C@H]2CCC[N@H+](C[C@H]3CO3)C2)cn1	ZINC000216547372	386024389	/nfs/dbraw/zinc/02/43/89/386024389.db2.gz	RATGRHCNHVZZBP-QWRGUYRKSA-N	1	1	207.277	0.919	40	30		BCEBMO
N=C(N[NH+]=C(N)c1ccncc1)c1ccncc1	ZINC000015781955	181179002	/nfs/dbraw/zinc/17/90/02/181179002.db2.gz	ZYTDSZDSBJVCQY-UHFFFAOYSA-N	1	1	240.270	0.502	40	30		BCEBMO
O=C([C@H]1CCCC[N@H+]1C[C@H]1CO1)N1CCCC1	ZINC000252486232	388653378	/nfs/dbraw/zinc/65/33/78/388653378.db2.gz	GYYUVPZHYSIIAV-NWDGAFQWSA-N	1	1	238.331	0.862	40	30		BCEBMO
C=CCN1CC[N@H+](CCO)Cc2cccnc21	ZINC000096260849	166357185	/nfs/dbraw/zinc/35/71/85/166357185.db2.gz	NDWWZDDAPGYCHD-UHFFFAOYSA-N	1	1	233.315	0.882	40	30		BCEBMO
C=CCOC[C@H]1[NH2+]CCc2c1nnn2C	ZINC000306129141	166420705	/nfs/dbraw/zinc/42/07/05/166420705.db2.gz	HVPQJTSYCCAAAO-MRVPVSSYSA-N	1	1	208.265	0.205	40	30		BCEBMO