smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc(C=NNc2cc(C)[nH+]c3ccc(OC)cc23)cc1	ZINC000033932530	202271587	/nfs/dbraw/zinc/27/15/87/202271587.db2.gz	FUPFVNYCHGJMOV-MTJSOVHGSA-N	1	0	349.390	3.784	1	30		EHEFRO
CCCCCCCCOc1cccc(C[C@@H]2C[NH+]=C(N)N=C2N)c1	ZINC000043356696	202510411	/nfs/dbraw/zinc/51/04/11/202510411.db2.gz	BJWZHTUBWSBYJS-MRXNPFEDSA-N	1	0	330.476	3.689	1	30		EHEFRO
CCCCCCCCCCCC(=O)OC[N+]12CCN(CC1)CC2	ZINC000043393819	717128994	/nfs/dbraw/zinc/12/89/94/717128994.db2.gz	GTGKYENNGDTODS-UHFFFAOYSA-N	1	0	325.517	3.554	1	30		EHEFRO
C[NH+](C)CCN=C1c2ccccc2[C@H]2[C@@H](c3ccccc31)C2(F)F	ZINC000027096956	202151518	/nfs/dbraw/zinc/15/15/18/202151518.db2.gz	HFXLGJSKOGIKAZ-HDICACEKSA-N	1	0	326.390	3.915	1	30		EHEFRO
COc1cccc(OC)c1CNC(=[NH2+])c1cc2cc(Cl)ccc2[nH]1	ZINC000028530215	202172496	/nfs/dbraw/zinc/17/24/96/202172496.db2.gz	AZFIMJORKKWWAI-UHFFFAOYSA-N	1	0	343.814	3.744	1	30		EHEFRO
C=CC[N@@H+]1CCc2c(Cl)c(O)c(O)cc2[C@H](c2ccc(O)cc2)C1	ZINC000027323515	201386987	/nfs/dbraw/zinc/38/69/87/201386987.db2.gz	VDHWYWSLUYRNGE-INIZCTEOSA-N	1	0	345.826	3.633	1	30		EHEFRO
C[C@]12CC[C@H](C3CCCCC3)C[C@@]1(O)CC[C@@H]2C/C=N\OCC[NH3+]	ZINC000026170821	202140265	/nfs/dbraw/zinc/14/02/65/202140265.db2.gz	IULVOTXLXKCLLF-PDAMXOONSA-N	1	0	336.520	3.865	1	30		EHEFRO
C=CC[C@H]([NH2+][C@H](CO)C(C)C)c1cn(C(=O)OCC)c2ccccc12	ZINC000028646683	212630001	/nfs/dbraw/zinc/63/00/01/212630001.db2.gz	RYMLGNJGFLRMIU-ZWKOTPCHSA-N	1	0	344.455	3.870	1	30		EHEFRO
N#Cc1ccccc1CN(c1ccc2[nH]ccc2c1)C1CC[NH2+]CC1	ZINC000043018442	202506056	/nfs/dbraw/zinc/50/60/56/202506056.db2.gz	VITWCGUBRNYQIV-UHFFFAOYSA-N	1	0	330.435	3.798	1	30		EHEFRO
C[N@@H+]1CC[C@H](c2c[nH]c3ccc(-n4cnc5cc(C#N)ccc54)cc32)C1	ZINC000026470698	202144260	/nfs/dbraw/zinc/14/42/60/202144260.db2.gz	QTEUJQNPMLXVLL-HNNXBMFYSA-N	1	0	341.418	3.798	1	30		EHEFRO
CC(=NNC(=N)N)c1sc(-c2ccc(-c3ccccc3)cc2)nc1C	ZINC000103245267	204069110	/nfs/dbraw/zinc/06/91/10/204069110.db2.gz	KVKQMBZAUJUEIM-YDZHTSKRSA-N	1	0	349.463	3.993	1	30		EHEFRO
N#Cc1c(N)nc(-c2ccccc2O)cc1[C@@H]([NH3+])CCc1ccccc1	ZINC000028356665	202170869	/nfs/dbraw/zinc/17/08/69/202170869.db2.gz	JDADGGBEZSMQPI-SFHVURJKSA-N	1	0	344.418	3.541	1	30		EHEFRO
C=C(C)CC[NH+]1CCC2(CC1)OCCc1c2cnn1-c1ccccc1	ZINC000072114876	216011711	/nfs/dbraw/zinc/01/17/11/216011711.db2.gz	OUVHQMROFQDUFS-UHFFFAOYSA-N	1	0	337.467	3.702	1	30		EHEFRO
CN(C)/C(=[NH+]/C(=N/c1ccccc1)N1CCOCC1)C1CCCCC1	ZINC000100793011	219107551	/nfs/dbraw/zinc/10/75/51/219107551.db2.gz	HIYXIUBPJRSTFE-QCKHJMTRSA-N	1	0	342.487	3.547	1	30		EHEFRO
N#CCCCN(Cc1ccc(F)cc1C(F)(F)F)C1CC[NH2+]CC1	ZINC000036093146	202315391	/nfs/dbraw/zinc/31/53/91/202315391.db2.gz	LLNPXRUUWWSYIT-UHFFFAOYSA-N	1	0	343.368	3.702	1	30		EHEFRO
O=C1C=C(c2ccco2)OC2(CC[NH+](CCc3ccccc3)CC2)C1	ZINC000026295727	202141808	/nfs/dbraw/zinc/14/18/08/202141808.db2.gz	XNWBEXZKIONLQA-UHFFFAOYSA-N	1	0	337.419	3.687	1	30		EHEFRO
C=CCOC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OCC=C)C1c1ccco1	ZINC000101862054	219168350	/nfs/dbraw/zinc/16/83/50/219168350.db2.gz	JWZLICQVNSESKC-XMGGNUPJSA-N	1	0	343.379	3.813	1	30		EHEFRO
CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(F)cc1	ZINC000072112913	203162908	/nfs/dbraw/zinc/16/29/08/203162908.db2.gz	AXPRMGQXHMZXTF-HXUWFJFHSA-N	1	0	344.454	3.534	1	30		EHEFRO
C[NH+](C)C1CSC(C#N)(c2cccc(C(F)(F)F)c2)SC1	ZINC000103189913	204065805	/nfs/dbraw/zinc/06/58/05/204065805.db2.gz	LMHPPQVCRNKSSY-UHFFFAOYSA-N	1	0	332.416	3.792	1	30		EHEFRO
C[NH+](C)C1CSC(C#N)(c2cccc(Br)c2)SC1	ZINC000103189907	204066391	/nfs/dbraw/zinc/06/63/91/204066391.db2.gz	WKSIVKORYWYALW-UHFFFAOYSA-N	1	0	343.315	3.536	1	30		EHEFRO
Cc1ccc(-c2nn(-c3ccccc3)c(/N=C/N(C)C)c2C=O)cc1	ZINC000102770371	204048594	/nfs/dbraw/zinc/04/85/94/204048594.db2.gz	KZMJFJRCOXMZKT-KGENOOAVSA-N	1	0	332.407	3.882	1	30		EHEFRO
CC(=O)O[C@H]1CCc2ccc(/[NH+]=C/N3CCc4ccccc4C3)cc21	ZINC000101106165	204001084	/nfs/dbraw/zinc/00/10/84/204001084.db2.gz	NIBSKZAKNHPDAI-PIUNUONSSA-N	1	0	334.419	3.955	1	30		EHEFRO
C=CC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cc(C)cc(C)c1)C2	ZINC000004887875	210313686	/nfs/dbraw/zinc/31/36/86/210313686.db2.gz	WLUAZQOLMDIMEI-YQQQUEKLSA-N	1	0	327.472	3.996	1	30		EHEFRO
NC(=[NH2+])N=NC(=CCc1ccccc1)c1ccc(Cl)c(Cl)c1	ZINC000064549035	214791961	/nfs/dbraw/zinc/79/19/61/214791961.db2.gz	FEWDOXXBINEXKB-OQTFOHMESA-N	1	0	333.222	3.894	1	30		EHEFRO
C=C1C[C@H](c2ccccc2OC[C@@H](O)C[NH+]2CCCCC2)O[C@@H](C)C1	ZINC000000348466	209544043	/nfs/dbraw/zinc/54/40/43/209544043.db2.gz	CFHZVZFMLYTFQW-BBTUJRGHSA-N	1	0	345.483	3.708	3	30		EHEFRO
COc1ccc2[nH+]c(C)cc(NN=Cc3cccc([N+](=O)[O-])c3)c2c1	ZINC000045303116	202549288	/nfs/dbraw/zinc/54/92/88/202549288.db2.gz	GRIBQWLBBWMNOJ-YBFXNURJSA-N	1	0	336.351	3.906	1	30		EHEFRO
C[N+]1(C)CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@@H]1C2	ZINC000013738631	717109169	/nfs/dbraw/zinc/10/91/69/717109169.db2.gz	RUNCJSVSZYLOGZ-WTXLEIQCSA-O	1	0	348.466	3.925	1	30		EHEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@H]1CCC[C@H](CO)C1	ZINC000085544935	290997768	/nfs/dbraw/zinc/99/77/68/290997768.db2.gz	WPNZUBXFLHHGKQ-XATABDATSA-N	1	0	345.527	3.556	1	30	biogenic,in-vitro	EHEFRO
C=CC[NH2+]Cc1ccc(C(=O)NCCCCCCC)cc1[N+](=O)[O-]	ZINC000038140380	202398745	/nfs/dbraw/zinc/39/87/45/202398745.db2.gz	NFOSBVFQUMZALX-UHFFFAOYSA-N	1	0	333.432	3.571	3	30		EHEFRO
Cc1cc(NC(N[C@H]2NC=CS2)=[NH+]C(C)(C)C)c2ccccc2n1	ZINC000101177123	204002780	/nfs/dbraw/zinc/00/27/80/204002780.db2.gz	BTUDHKWPMCEHCY-QGZVFWFLSA-N	1	0	341.484	3.600	1	30		EHEFRO
[NH3+]CCCCCCCCCCNC1=CC(=O)c2ccccc2C1=O	ZINC000101618582	219147032	/nfs/dbraw/zinc/14/70/32/219147032.db2.gz	MGWRHFDJLYDZPJ-UHFFFAOYSA-N	1	0	328.456	3.619	1	30		EHEFRO
CC[N+](CC)(COC(=O)C(C)(C)C)CC(=O)Nc1c(C)cccc1C	ZINC000027527038	717114858	/nfs/dbraw/zinc/11/48/58/717114858.db2.gz	TVZFLSKQKDNELK-UHFFFAOYSA-O	1	0	349.495	3.645	1	30		EHEFRO
O[C@](C#CC[NH+]1CCCC1)(c1ccccc1)c1ccccc1Cl	ZINC000003588965	210059212	/nfs/dbraw/zinc/05/92/12/210059212.db2.gz	FUERHIFBDWTBRC-HXUWFJFHSA-N	1	0	325.839	3.675	1	30		EHEFRO
CCCCCC/C(=[NH+]\C(=N\c1ccccc1)N1CCOCC1)N(C)C	ZINC000100793376	219107398	/nfs/dbraw/zinc/10/73/98/219107398.db2.gz	YUEMPXSLOGKSKH-QCKHJMTRSA-N	1	0	344.503	3.937	1	30		EHEFRO
CCCCC[N@H+](C)C[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@@H]12	ZINC000053230485	214170715	/nfs/dbraw/zinc/17/07/15/214170715.db2.gz	KJPHFOMMCVAENK-HHLYQMBXSA-N	1	0	349.515	3.944	1	30		EHEFRO
C=CC[NH+]1CCC(COc2nc3ccsc3n3cccc23)CC1	ZINC000040895255	213398386	/nfs/dbraw/zinc/39/83/86/213398386.db2.gz	HMGZMUZOGXYLPC-UHFFFAOYSA-N	1	0	327.453	3.826	1	30		EHEFRO
CCCCCCCCOc1ccc(/C=C/C2=[N+](CCO)CCO2)cc1	ZINC000001652769	209775658	/nfs/dbraw/zinc/77/56/58/209775658.db2.gz	ISXTYYFRCMQGLA-JLHYYAGUSA-N	1	0	346.491	3.873	1	30		EHEFRO
Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=S)Nc1cccnc1	ZINC000036380234	213092096	/nfs/dbraw/zinc/09/20/96/213092096.db2.gz	NJLGZVPQXPZQFS-AEFFLSMTSA-N	1	0	338.480	3.615	3	30		EHEFRO
CC[C@H](C)OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	ZINC000001826328	524007687	/nfs/dbraw/zinc/00/76/87/524007687.db2.gz	YKLVQZAEBWEEIN-MIALQEHNSA-N	1	0	340.528	3.636	1	30		EHEFRO
[NH2+]=C(N=Cc1c(O)ccc2ccccc21)Nc1nc2ccccc2[nH]1	ZINC000098084556	219081408	/nfs/dbraw/zinc/08/14/08/219081408.db2.gz	RQFQHNDLQXHOEI-SRZZPIQSSA-N	1	0	329.363	3.887	1	30		EHEFRO
C=CCOC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OCC=C)C1c1ccco1	ZINC000019898695	212081044	/nfs/dbraw/zinc/08/10/44/212081044.db2.gz	JWZLICQVNSESKC-PQMNFKMDSA-N	1	0	343.379	3.813	1	30		EHEFRO
C[NH+](C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@H](c3ccccc3)CC[C@]12C	ZINC000013471874	211562775	/nfs/dbraw/zinc/56/27/75/211562775.db2.gz	LITPZLWETRPMPT-FVVBISJBSA-N	1	0	344.499	3.666	1	30		EHEFRO
C[NH+]1CCN([C@H]2Cc3ccccc3Sc3ccc(C#N)cc32)CC1	ZINC000022459431	212298743	/nfs/dbraw/zinc/29/87/43/212298743.db2.gz	PSBWDCHOGUBLQH-SFHVURJKSA-N	1	0	335.476	3.554	1	30		EHEFRO
N#Cc1cccc(-c2nc3sc(C[N@H+]4CC=CCC4)cc3c(N)n2)c1	ZINC000118600776	221161108	/nfs/dbraw/zinc/16/11/08/221161108.db2.gz	BIXBUGXIDIEPGI-UHFFFAOYSA-N	1	0	347.447	3.574	1	30		EHEFRO
C=CC[NH+]1CCC(COc2nc3sccc3n3cccc23)CC1	ZINC000040891617	213397189	/nfs/dbraw/zinc/39/71/89/213397189.db2.gz	HZJDZQOHUZXRFS-UHFFFAOYSA-N	1	0	327.453	3.826	1	30		EHEFRO
N#Cc1ccn(C[C@]23C[C@@]2(c2ccc(Cl)c(Cl)c2)CC[NH2+]C3)c1	ZINC000072118077	216012208	/nfs/dbraw/zinc/01/22/08/216012208.db2.gz	HBZMBTZPNQEKHQ-QZTJIDSGSA-N	1	0	346.261	3.988	1	30		EHEFRO
CCC[NH+](CCC)C[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@@H]12	ZINC000053244160	214172174	/nfs/dbraw/zinc/17/21/74/214172174.db2.gz	YDPKSNJHDPWZFQ-KCXCJLFWSA-N	1	0	349.515	3.944	1	30		EHEFRO
COc1ccc(CN2C=[NH+]c3ccc4nc(C#N)sc4c3C2)cc1	ZINC000040762473	213384715	/nfs/dbraw/zinc/38/47/15/213384715.db2.gz	HBJDVWFUHLJKCZ-UHFFFAOYSA-N	1	0	334.404	3.852	1	30		EHEFRO
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]([NH3+])C[C@]12C	ZINC000078204860	217030792	/nfs/dbraw/zinc/03/07/92/217030792.db2.gz	JJZRNDBNQRDGDF-ATWVFEABSA-N	1	0	329.484	3.661	1	30		EHEFRO
N#Cc1ccc(-c2ccc3oc(CC[N@H+]4CCC[C@@H]4CO)cc3c2)cc1	ZINC000013589382	211588076	/nfs/dbraw/zinc/58/80/76/211588076.db2.gz	JFCPJZQAWZEYPU-HXUWFJFHSA-N	1	0	346.430	3.971	1	30		EHEFRO
C=C(C)[C@@H]1CC=C(C[NH+]2CCC(CCOC)(C(=O)OCC)CC2)CC1	ZINC000012225726	211325565	/nfs/dbraw/zinc/32/55/65/211325565.db2.gz	IGUJQBXNSBOQET-LJQANCHMSA-N	1	0	349.515	3.971	3	30		EHEFRO
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCC[N@@H+]4C5)[C@@H]3CC2)[C@H]1O	ZINC000031555048	560089553	/nfs/dbraw/zinc/08/95/53/560089553.db2.gz	MGAZMNWJFPAAIU-AFROGUPUSA-N	1	0	343.511	3.578	1	30	biogenic,in-vitro	EHEFRO
C[N+]1(C)CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@H]1C2	ZINC000026939978	212541923	/nfs/dbraw/zinc/54/19/23/212541923.db2.gz	RUNCJSVSZYLOGZ-OHTJAAIASA-O	1	0	348.466	3.925	1	30		EHEFRO
CC(=O)O[C@@]1(C#Cc2cccc3ccccc23)C[C@@H](C)[N@@H+](C)C[C@@H]1C	ZINC000169296689	527118201	/nfs/dbraw/zinc/11/82/01/527118201.db2.gz	RENBHJFCFJUFID-JKSBSHDWSA-N	1	0	335.447	3.853	1	30		EHEFRO
Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4C[NH3+])o3)cc21	ZINC000003595518	210060101	/nfs/dbraw/zinc/06/01/01/210060101.db2.gz	LFDQDCYGGJMWEF-UHFFFAOYSA-N	1	0	343.390	3.907	1	30		EHEFRO
CC(=NNC(N)=[NH2+])c1sc(-c2ccc(C(C)(C)C)cc2)nc1C	ZINC000103245283	219274855	/nfs/dbraw/zinc/27/48/55/219274855.db2.gz	RSOFZSXCWSIXCK-SRZZPIQSSA-N	1	0	329.473	3.623	1	30		EHEFRO
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(C[NH+](C)C)cc1)C2	ZINC000040873513	213395735	/nfs/dbraw/zinc/39/57/35/213395735.db2.gz	YSIUWNDMUWINQD-RQZCQDPDSA-N	1	0	337.419	3.588	1	30		EHEFRO
N#Cc1c2nc3ccccc3n2c(NCCC[NH3+])cc1-c1ccccc1	ZINC000072107573	216009402	/nfs/dbraw/zinc/00/94/02/216009402.db2.gz	JKLWNNWVVPIILJ-UHFFFAOYSA-N	1	0	341.418	3.787	1	30		EHEFRO
N#Cc1cccn1C[C@]12C[C@@]1(c1ccc(Cl)c(Cl)c1)CC[NH2+]C2	ZINC000072116300	216012582	/nfs/dbraw/zinc/01/25/82/216012582.db2.gz	GUIDCAHCXPHFSP-QZTJIDSGSA-N	1	0	346.261	3.988	1	30		EHEFRO
CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(C#N)ccc2c1=O	ZINC000072106362	216009380	/nfs/dbraw/zinc/00/93/80/216009380.db2.gz	CZEIRSSOZVPWJO-UHFFFAOYSA-N	1	0	331.419	3.655	1	30		EHEFRO
C[NH+]1CCN([C@@H]2Cc3ccccc3Sc3ccc(C#N)cc32)CC1	ZINC000022459427	212297552	/nfs/dbraw/zinc/29/75/52/212297552.db2.gz	PSBWDCHOGUBLQH-GOSISDBHSA-N	1	0	335.476	3.554	1	30		EHEFRO
C=C(OC)[C@@H]1C[C@@]23CCC[N@@H+]4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]43	ZINC000095911245	560058268	/nfs/dbraw/zinc/05/82/68/560058268.db2.gz	AHWGYLIRHAITAO-PQZYZXGRSA-N	1	0	336.479	3.917	1	30	biogenic,in-vitro	EHEFRO
CCCCCCCCc1ccc(CC[C@]([NH3+])(CO)CCCO)cc1	ZINC000042989722	213548347	/nfs/dbraw/zinc/54/83/47/213548347.db2.gz	IWDSGBQHQSGFFK-NRFANRHFSA-N	1	0	335.532	3.985	1	30		EHEFRO
CC(=O)O[C@@H]1CCc2ccc(/[NH+]=C/N3CCc4ccccc4C3)cc21	ZINC000101106164	219115919	/nfs/dbraw/zinc/11/59/19/219115919.db2.gz	NIBSKZAKNHPDAI-XOWGOQOESA-N	1	0	334.419	3.955	1	30		EHEFRO
C=C1C[C@]23C[C@H]1CC=C2[C@]1(C)CCC[C@@](C)(C(=O)NCC[NH3+])[C@H]1CC3	ZINC000103213985	219271691	/nfs/dbraw/zinc/27/16/91/219271691.db2.gz	MZYGFIQGKSACEB-MPMRWZLSSA-N	1	0	342.527	3.951	1	30		EHEFRO
N#Cc1ccc(-c2nc3sc(C[N@H+]4CC=CCC4)cc3c(N)n2)cc1	ZINC000118593464	221160694	/nfs/dbraw/zinc/16/06/94/221160694.db2.gz	NWQCURNMEYVHSM-UHFFFAOYSA-N	1	0	347.447	3.574	1	30		EHEFRO
C[NH+](C)C1CSC(C#N)(c2ccccc2Br)SC1	ZINC000103191833	219267098	/nfs/dbraw/zinc/26/70/98/219267098.db2.gz	KUMRVULDUDKPHF-UHFFFAOYSA-N	1	0	343.315	3.536	1	30		EHEFRO
CCCCCCCC[NH+]1CCN(c2cccc3c2OCCO3)CC1	ZINC000036187762	132391343	/nfs/dbraw/zinc/39/13/43/132391343.db2.gz	RODHUSJCLTZOJS-UHFFFAOYSA-N	1	0	332.488	3.940	1	30		EHEFRO
[NH3+][C@@H](CS)CNc1ccc(-c2cccc(C3N=NN=N3)c2)cc1	ZINC000029549867	581101092	/nfs/dbraw/zinc/10/10/92/581101092.db2.gz	UOXSWKQZOSEOLM-CQSZACIVSA-N	1	0	326.429	3.854	1	30		EHEFRO
[NH3+]CCCCCCCNC1=CC(=O)c2cc3ccccc3cc2C1=O	ZINC000101615244	219145615	/nfs/dbraw/zinc/14/56/15/219145615.db2.gz	NOGFZNCQUQRODX-UHFFFAOYSA-N	1	0	336.435	3.602	1	30		EHEFRO
C[C@@H]1CC[C@@H]2CC3=C(CCC[C@H]4CC[NH+]=C(N)N4)C(=O)C[C@@]31C2(C)C	ZINC000085549636	291003019	/nfs/dbraw/zinc/00/30/19/291003019.db2.gz	APHVUTFOLAPULF-MBIULKOWSA-N	1	0	343.515	3.565	1	30	biogenic,in-vitro	EHEFRO
O=C(/C=C/c1ccc(Cl)cc1)c1cccc(N2CC[NH2+]CC2)c1	ZINC000040420827	132399704	/nfs/dbraw/zinc/39/97/04/132399704.db2.gz	QMLIYVDDMYATQW-RMKNXTFCSA-N	1	0	326.827	3.646	1	30		EHEFRO
C[NH2+][C@H]1CC#CC[C@]2(C)[C@@]3(CC4=C(C)CC[C@@]42[C@H](C)CC3)CN2C[C@H]12	ZINC000085548271	291000652	/nfs/dbraw/zinc/00/06/52/291000652.db2.gz	YJASAMASYNAPTF-IEANTTNBSA-N	1	0	338.539	3.979	1	30	biogenic,in-vitro	EHEFRO
CCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1	ZINC000072111405	216010599	/nfs/dbraw/zinc/01/05/99/216010599.db2.gz	GQDCCZOMYPTTMJ-OAQYLSRUSA-N	1	0	340.491	3.785	1	30		EHEFRO
C[NH+](C)CC[C@@H](NC(=O)C#Cc1ccccc1)c1ccc(Cl)cc1	ZINC000028653940	212630729	/nfs/dbraw/zinc/63/07/29/212630729.db2.gz	FOYDFYHEUSPBDF-LJQANCHMSA-N	1	0	340.854	3.501	1	30		EHEFRO
C[NH+](C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccccc3)CC[C@]12C	ZINC000003946450	210093696	/nfs/dbraw/zinc/09/36/96/210093696.db2.gz	LITPZLWETRPMPT-RFJCEXLZSA-N	1	0	344.499	3.666	1	30		EHEFRO
CC[C@H](C)OC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C	ZINC000101197758	717144896	/nfs/dbraw/zinc/14/48/96/717144896.db2.gz	YKLVQZAEBWEEIN-CLWJZODNSA-N	1	0	340.528	3.636	1	30		EHEFRO
CCCCCCCCCCCCc1cccc([C@@H](O)[C@@H]([NH3+])CO)n1	ZINC000043274158	213571596	/nfs/dbraw/zinc/57/15/96/213571596.db2.gz	CTPRMYUYOMGEBH-ICSRJNTNSA-N	1	0	336.520	3.898	1	30		EHEFRO
CC(=O)O[C@]1(C#Cc2cccc3ccccc23)C[C@H](C)[N@@H+](C)C[C@@H]1C	ZINC000169296692	527118534	/nfs/dbraw/zinc/11/85/34/527118534.db2.gz	RENBHJFCFJUFID-PNLZDCPESA-N	1	0	335.447	3.853	1	30		EHEFRO
CN(C)c1cccc(/[NH+]=C2/C=C(N3CCOCC3)CC(C)(C)C2)c1	ZINC000100570731	219102134	/nfs/dbraw/zinc/10/21/34/219102134.db2.gz	NVKIURJVXMOXJA-FXBPSFAMSA-N	1	0	327.472	3.861	1	30		EHEFRO
N#CCCCN(Cc1ccccc1C(F)(F)F)C1CC[NH2+]CC1	ZINC000036093185	213061288	/nfs/dbraw/zinc/06/12/88/213061288.db2.gz	HNUBNQUQWGZIPJ-UHFFFAOYSA-N	1	0	325.378	3.563	1	30		EHEFRO
CC(C)[NH2+]CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000013825060	211647556	/nfs/dbraw/zinc/64/75/56/211647556.db2.gz	MSHWAYCWTAOSNN-JOCHJYFZSA-N	1	0	341.495	3.805	1	30		EHEFRO
CC(=O)O[C@]1(C#Cc2cccc3ccccc23)C[C@@H](C)[N@@H+](C)C[C@@H]1C	ZINC000169296690	527118099	/nfs/dbraw/zinc/11/80/99/527118099.db2.gz	RENBHJFCFJUFID-GSHUGGBRSA-N	1	0	335.447	3.853	1	30		EHEFRO
Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(C[NH3+])c4)o3)cc21	ZINC000003595516	210060141	/nfs/dbraw/zinc/06/01/41/210060141.db2.gz	KFNFXEQMRUTDSV-UHFFFAOYSA-N	1	0	343.390	3.907	1	30		EHEFRO
CCCCc1ccc(-c2nc(C)c(C(C)=NNC(N)=[NH2+])s2)cc1	ZINC000072187314	216068174	/nfs/dbraw/zinc/06/81/74/216068174.db2.gz	KNVYIYGEARCNOK-CIAFOILYSA-N	1	0	329.473	3.668	1	30		EHEFRO
C[C@]12CC[C@H](C3CCCCC3)C[C@@]1(O)CC[C@@H]2/C=N/OCCC[NH3+]	ZINC000013471890	211563281	/nfs/dbraw/zinc/56/32/81/211563281.db2.gz	ZONVAXBTJUJNEV-BHBZXUJYSA-N	1	0	336.520	3.865	1	30		EHEFRO
C=C[C@H]1C[N@@H+](C)[C@H]([C@@H](O)c2ccnc3ccc(OC)cc32)C[C@@H]1CC	ZINC000070454111	560048689	/nfs/dbraw/zinc/04/86/89/560048689.db2.gz	YQIZUZNENYMJNQ-PBFVBANWSA-N	1	0	340.467	3.809	1	30	biogenic,in-vitro	EHEFRO
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@H]4OCC[N@@H+]4C5)[C@@H]3CC2)[C@H]1O	ZINC000038321631	560086278	/nfs/dbraw/zinc/08/62/78/560086278.db2.gz	MGAZMNWJFPAAIU-XEDCZFAGSA-N	1	0	343.511	3.578	1	30	biogenic,in-vitro	EHEFRO
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH+]3CCC(C)CC3)[C@@H]2CC1	ZINC000053244136	214172777	/nfs/dbraw/zinc/17/27/77/214172777.db2.gz	YSDNXMPRWQCDRC-BTVVOGIWSA-N	1	0	347.499	3.554	1	30		EHEFRO
COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(C[NH+](C)C)c1)C2	ZINC000040873318	213396481	/nfs/dbraw/zinc/39/64/81/213396481.db2.gz	FKUUWLGWRLHFED-RQZCQDPDSA-N	1	0	337.419	3.588	1	30		EHEFRO
C[NH+](C)C1CSC(C#N)(c2ccc(Br)cc2)SC1	ZINC000103191720	219267341	/nfs/dbraw/zinc/26/73/41/219267341.db2.gz	NNFLZMARVPTZSV-UHFFFAOYSA-N	1	0	343.315	3.536	1	30		EHEFRO
CCOc1ccc2c(NN=Cc3cccc(OC)c3)cc(C)[nH+]c2c1	ZINC000038889717	213230130	/nfs/dbraw/zinc/23/01/30/213230130.db2.gz	VGEVGTWKOGDMJH-FYJGNVAPSA-N	1	0	335.407	3.818	1	30		EHEFRO
Cc1ccc2n(C)c(-c3ccc(CN=Nc4nccs4)cc3)c[n+]2c1	ZINC000026826147	212536031	/nfs/dbraw/zinc/53/60/31/212536031.db2.gz	FCHRVOLZZCZCQI-SRZZPIQSSA-N	1	0	348.455	3.642	1	30		EHEFRO
COc1ccc2[nH+]c(C)cc(NN=Cc3ccccc3[N+](=O)[O-])c2c1	ZINC000038807218	213226972	/nfs/dbraw/zinc/22/69/72/213226972.db2.gz	ZIEIEUVQFPOJGJ-YBFXNURJSA-N	1	0	336.351	3.906	1	30		EHEFRO
C=C[C@H]1C[N@@H+](C)[C@@H]([C@H](O)c2ccnc3ccc(OC)cc32)C[C@@H]1CC	ZINC000070454112	560048661	/nfs/dbraw/zinc/04/86/61/560048661.db2.gz	YQIZUZNENYMJNQ-VUEDXXQZSA-N	1	0	340.467	3.809	1	30	biogenic,in-vitro	EHEFRO
CC[C@@H](C)OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	ZINC000002432407	717094678	/nfs/dbraw/zinc/09/46/78/717094678.db2.gz	YKLVQZAEBWEEIN-AXVVYFOYSA-N	1	0	340.528	3.636	1	30		EHEFRO
CCCCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1	ZINC000042966729	213547646	/nfs/dbraw/zinc/54/76/46/213547646.db2.gz	JXAKCYOWWFCUAR-UHFFFAOYSA-N	1	0	335.532	3.985	1	30		EHEFRO
N[NH+]=C(N)N=C1C=C(c2ccc(F)cc2)C[C@@H](c2ccc(F)cc2)C1	ZINC000103160262	219264220	/nfs/dbraw/zinc/26/42/20/219264220.db2.gz	MIEKORIGWGPMKS-LIDWSNAKSA-N	1	0	340.377	3.555	1	30		EHEFRO
CN(C)c1cccc(/[NH+]=C2\C=C(N3CCOCC3)CC(C)(C)C2)c1	ZINC000013152678	211531480	/nfs/dbraw/zinc/53/14/80/211531480.db2.gz	NVKIURJVXMOXJA-HEHNFIMWSA-N	1	0	327.472	3.861	1	30		EHEFRO
CCOc1ccc2c(NN=Cc3ccccc3OC)cc(C)[nH+]c2c1	ZINC000038889705	213229460	/nfs/dbraw/zinc/22/94/60/213229460.db2.gz	JWYOXJFXHKKWGB-FYJGNVAPSA-N	1	0	335.407	3.818	1	30		EHEFRO
N[NH+]=C(N)N=C1C=C(c2ccc(F)cc2)C[C@H](c2ccc(F)cc2)C1	ZINC000103160265	219264069	/nfs/dbraw/zinc/26/40/69/219264069.db2.gz	MIEKORIGWGPMKS-BHQWEUPHSA-N	1	0	340.377	3.555	1	30		EHEFRO
Nc1nc2ccccc2nc1/N=C/c1ccc(C[NH+]2CCCCC2)cc1	ZINC000073200442	216363364	/nfs/dbraw/zinc/36/33/64/216363364.db2.gz	OABSCYUVGRKVNB-OEAKJJBVSA-N	1	0	345.450	3.949	1	30		EHEFRO
CC(=O)O[C@@]1(C#Cc2cccc3ccccc23)C[C@H](C)[N@@H+](C)C[C@@H]1C	ZINC000169296691	527117645	/nfs/dbraw/zinc/11/76/45/527117645.db2.gz	RENBHJFCFJUFID-HOIFWPIMSA-N	1	0	335.447	3.853	1	30		EHEFRO