smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=[NH2+])Nc1cccc(CCCCCCC[C@H](O)CC(=O)CCc2ccc(OC)c(OC)c2)c1	ZINC000085596201	560063542	/nfs/dbraw/zinc/06/35/42/560063542.db2.gz	QFUALTBVMHXIRI-DEOSSOPVSA-N	1	0	483.653	4.896	1	30	biogenic,in-vitro	JJEFRO
Cc1cc(F)ccc1N1CC[NH2+]C[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000003988786	562931701	/nfs/dbraw/zinc/93/17/01/562931701.db2.gz	SEXIEPVVCPDKMR-LJQANCHMSA-N	1	0	477.424	4.609	1	30		JJEFRO
C=C1[NH2+]C2=C(C(O)=C(C(=O)OC)[C@@H](C)C2)[C@H](c2ccc(C)o2)C1C(=O)OCc1ccc(OC)cc1	ZINC000004014248	562931884	/nfs/dbraw/zinc/93/18/84/562931884.db2.gz	JGLZCHMYOFLXJB-FMQACAFISA-N	1	0	479.529	4.793	1	30		JJEFRO
C=CCN(c1ncccn1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1	ZINC000013487345	562967766	/nfs/dbraw/zinc/96/77/66/562967766.db2.gz	PDHAEKCRTLZPTQ-XTEPFMGCSA-N	1	0	487.692	4.756	1	30		JJEFRO
CCC[C@@]1(c2cccc(Oc3cc([C@](C)([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000013523571	562971190	/nfs/dbraw/zinc/97/11/90/562971190.db2.gz	QRWYVPGOSHKJPP-VMPREFPWSA-N	1	0	485.632	4.986	1	30		JJEFRO
CC(C)[NH+](CC#CC(=O)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1)C(C)C	ZINC000013682432	562984189	/nfs/dbraw/zinc/98/41/89/562984189.db2.gz	QAWQPXUVEVTPDR-UHFFFAOYSA-N	1	0	454.937	4.622	1	30		JJEFRO
C[NH+]=C(Nc1ccccc1)N[C@H]1CCc2ccccc2N(Cc2cccc(NC(=O)NC(C)C)c2)C1=O	ZINC000013798786	562993574	/nfs/dbraw/zinc/99/35/74/562993574.db2.gz	QXXWNMDFYAQKKE-VWLOTQADSA-N	1	0	498.631	4.561	1	30		JJEFRO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(CN4CC[NH2+]CC4)n3)c2)c1	ZINC000022945330	563019927	/nfs/dbraw/zinc/01/99/27/563019927.db2.gz	GGQXMEFMGFPZJK-RUZDIDTESA-N	1	0	487.673	4.652	1	30		JJEFRO
C[NH+]=C(NCCCc1c[nH]cn1)NCCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1	ZINC000026180118	563023737	/nfs/dbraw/zinc/02/37/37/563023737.db2.gz	WHRYPZRCIKGHDL-LJQANCHMSA-N	1	0	459.425	4.821	1	30		JJEFRO
C=CC[N@H+](CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(Cl)cc1	ZINC000026403830	563027745	/nfs/dbraw/zinc/02/77/45/563027745.db2.gz	MBTJEQZOJYGUMH-UHFFFAOYSA-N	1	0	454.998	4.833	1	30		JJEFRO
CC(C)c1ccc(O)c(/C=N/CCCNCC[NH2+]CCC/N=C/c2cc(C(C)C)ccc2O)c1	ZINC000027517994	563044564	/nfs/dbraw/zinc/04/45/64/563044564.db2.gz	WJUKIFNKSMOXAS-GKTLAHRSSA-N	1	0	466.670	4.842	1	30		JJEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3cccc(Cl)c3)C2=O)cc1	ZINC000027874187	563052497	/nfs/dbraw/zinc/05/24/97/563052497.db2.gz	WDYGFNPGSTZSNU-MUUNZHRXSA-N	1	0	496.014	4.700	1	30		JJEFRO
CN/C(=[NH+]/C)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1	ZINC000028099302	563055962	/nfs/dbraw/zinc/05/59/62/563055962.db2.gz	OLGYOUAJYXOHRV-UHFFFAOYSA-N	1	0	499.402	4.530	1	30		JJEFRO
C=CCNC(=O)C1(N(C(=O)c2cccnc2)[C@H](C)c2ccccc2)CC[NH+](Cc2ccccc2)CC1	ZINC000028953319	563087915	/nfs/dbraw/zinc/08/79/15/563087915.db2.gz	YZMVCOMIDPYCTM-XMMPIXPASA-N	1	0	482.628	4.622	1	30		JJEFRO
C[C@@](Cc1ccccc1)(C[NH+]1CCCC1)NC(=O)c1cnc(C#N)nc1NCC1CCC2(CC2)CC1	ZINC000040848121	563149536	/nfs/dbraw/zinc/14/95/36/563149536.db2.gz	HTAQILYWQZTREH-MUUNZHRXSA-N	1	0	486.664	4.558	1	30		JJEFRO
CCCC[NH+](CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(CC)CC)O2)nn1)CCCC	ZINC000040934195	563157377	/nfs/dbraw/zinc/15/73/77/563157377.db2.gz	UFRMGVIHKCTURZ-VHCQPULKSA-N	1	0	473.706	4.535	1	30		JJEFRO
CCCCCCCCCCCC[N@H+](CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	ZINC000044086587	563171716	/nfs/dbraw/zinc/17/17/16/563171716.db2.gz	PODYERAUEIVLNB-OYTPZHDJSA-N	1	0	471.679	4.598	1	30		JJEFRO
COc1ccc2nccc(C(=O)NC3CCC(CC[N@@H+]4CCc5cc(C#N)ccc5C4)CC3)c2c1	ZINC000045202599	563178917	/nfs/dbraw/zinc/17/89/17/563178917.db2.gz	GNLPROZBEKMPKU-UHFFFAOYSA-N	1	0	468.601	4.852	1	30		JJEFRO
N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)CC1)C2	ZINC000045229075	563180655	/nfs/dbraw/zinc/18/06/55/563180655.db2.gz	BPMUWSUKSIVDKG-UHFFFAOYSA-N	1	0	471.561	4.685	1	30		JJEFRO
CS/C=C\C(=O)SCC[C@H](CCCCC(=O)OCC[NH+](C)C)SC(=O)/C=C\SC	ZINC000049071047	563201305	/nfs/dbraw/zinc/20/13/05/563201305.db2.gz	BAFNLUIGGNIVPD-SCIATUROSA-N	1	0	479.755	4.683	1	30		JJEFRO
C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000100368269	717143257	/nfs/dbraw/zinc/14/32/57/717143257.db2.gz	CSYZZFNWCDOVIM-OCTNZTSRSA-N	1	0	484.616	4.996	1	30	in-man	JJEFRO
CC[C@]1(c2cccc(Oc3cc([C@](C)([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000013281170	562961954	/nfs/dbraw/zinc/96/19/54/562961954.db2.gz	MHNMEERHZSPWFL-WUFINQPMSA-N	1	0	471.605	4.596	1	30		JJEFRO
N#Cc1cccc(NC(=O)Nc2cccc(C(N)=O)c2C[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1	ZINC000013475862	562967168	/nfs/dbraw/zinc/96/71/68/562967168.db2.gz	PKLRWKZFOAMODS-UHFFFAOYSA-N	1	0	485.563	4.895	1	30		JJEFRO
COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1	ZINC000013554019	562973594	/nfs/dbraw/zinc/97/35/94/562973594.db2.gz	BWLSIYJKVFXNFV-UHFFFAOYSA-N	1	0	492.576	4.605	1	30		JJEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1	ZINC000013641334	562980049	/nfs/dbraw/zinc/98/00/49/562980049.db2.gz	KJGRXEJUJKUECU-PGTSUSQTSA-N	1	0	497.014	4.762	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC3c4ccccc4Oc4ccccc43)CC2)n1	ZINC000013650741	562981445	/nfs/dbraw/zinc/98/14/45/562981445.db2.gz	WEHWCLCAUJBXLQ-UHFFFAOYSA-N	1	0	483.620	4.564	1	30		JJEFRO
[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)c2cccc3ccccc32)c(C(=O)c2ccccc2)c1	ZINC000013863779	563003544	/nfs/dbraw/zinc/00/35/44/563003544.db2.gz	WHLVLSSKOLXXGV-QHCPKHFHSA-N	1	0	469.566	4.519	1	30		JJEFRO
[NH3+]Cc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1	ZINC000034799983	563115119	/nfs/dbraw/zinc/11/51/19/563115119.db2.gz	KLTQGAMYJOKNCI-UHFFFAOYSA-N	1	0	459.912	4.845	1	30		JJEFRO
Cc1ccc2oc(=O)c(C[C@@H](CCCc3ccc(OCC[NH+]4CCCCC4)cc3)C(=O)NO)cc2c1	ZINC000034853083	563117024	/nfs/dbraw/zinc/11/70/24/563117024.db2.gz	JAZDDPKAAYCQHV-HSZRJFAPSA-N	1	0	492.616	4.653	1	30		JJEFRO
CN1C(=O)C(C2=Nc3ccccc3C2=NOCC[NH+]2CCCC2)c2cccc(Br)c21	ZINC000040565919	563145669	/nfs/dbraw/zinc/14/56/69/563145669.db2.gz	LEBAXTFUELGCGQ-LHLOQNFPSA-N	1	0	467.367	4.597	1	30		JJEFRO
C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C#N)c2)C1	ZINC000040975933	563162080	/nfs/dbraw/zinc/16/20/80/563162080.db2.gz	ONKKEMDBPZGQOS-IUAQSZDVSA-N	1	0	498.712	4.543	1	30		JJEFRO
N#Cc1ccc(-n2cc(C(=O)Nc3ccc4c(c3)CC[N@H+](C3CCC3)CC4)c(C(F)(F)F)n2)cc1	ZINC000045169078	563174058	/nfs/dbraw/zinc/17/40/58/563174058.db2.gz	RECVOCQCQJAPPA-UHFFFAOYSA-N	1	0	479.506	4.968	1	30		JJEFRO
N#Cc1cncc(-c2nc3c(cccc3N3CCC(Cc4ccccc4)CC3)n2[C@@H]2CC[NH2+]C2)c1	ZINC000045227576	563180046	/nfs/dbraw/zinc/18/00/46/563180046.db2.gz	FJUNUZCRTXHMRM-RUZDIDTESA-N	1	0	462.601	4.963	1	30		JJEFRO
COCCCn1c2ccc(C[N@H+](C)C3CCCCC3)cc2nc1NC(=O)c1ccc(C#N)cc1	ZINC000045497074	563195937	/nfs/dbraw/zinc/19/59/37/563195937.db2.gz	HOWZJLASEFUNIW-UHFFFAOYSA-N	1	0	459.594	4.961	1	30		JJEFRO
N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2O)cc1-c1cccc(NC(=O)CCC[NH3+])c1	ZINC000049808319	563204305	/nfs/dbraw/zinc/20/43/05/563204305.db2.gz	FPOGTNUPLKGKAG-UHFFFAOYSA-N	1	0	497.580	4.984	1	30		JJEFRO
CCCCCCC[N@@H+]1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](C(=O)OCC)C1	ZINC000049918165	563204727	/nfs/dbraw/zinc/20/47/27/563204727.db2.gz	UNXDPGZTKYMSFS-ZJSXRUAMSA-N	1	0	470.614	4.589	1	30		JJEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccc(OC)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823573	717116198	/nfs/dbraw/zinc/11/61/98/717116198.db2.gz	YQCXFOSEHCDHIA-WQJQTHKQSA-N	1	0	473.593	4.580	1	30		JJEFRO
C#CCN(c1cc(Nc2ccc(OC[C@@H](O)C[NH+](C)C)cc2)ncn1)c1cc(Cl)ccc1Cl	ZINC000013537926	562972832	/nfs/dbraw/zinc/97/28/32/562972832.db2.gz	JRTSBKRFLSGRIV-IBGZPJMESA-N	1	0	486.403	4.600	1	30		JJEFRO
Cc1cccc2c(C#N)c(C(=O)NC3CC[NH+](C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c21	ZINC000013646549	562980676	/nfs/dbraw/zinc/98/06/76/562980676.db2.gz	VZDQBISOQDZNAK-UHFFFAOYSA-N	1	0	492.023	4.716	1	30		JJEFRO
COc1cc([C@H](C#N)CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)cc(OC)c1OC	ZINC000013802136	562994277	/nfs/dbraw/zinc/99/42/77/562994277.db2.gz	NQZCEZDYGOPECZ-SFHVURJKSA-N	1	0	458.986	4.737	1	30		JJEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl	ZINC000013804346	562994815	/nfs/dbraw/zinc/99/48/15/562994815.db2.gz	APQZVRAIKWVZLX-UHFFFAOYSA-O	1	0	487.045	4.827	1	30		JJEFRO
CCNC(=N)Nc1nc2nc(NCCC[NH+](CC)CC)ncc2cc1-c1c(Cl)cccc1Cl	ZINC000013862925	563003129	/nfs/dbraw/zinc/00/31/29/563003129.db2.gz	WQCJZQKFYNKIOG-UHFFFAOYSA-N	1	0	489.455	4.698	1	30		JJEFRO
N#Cc1c(NC(=O)c2cccc3ccccc32)sc2c1CCN(C(=O)CC[NH+]1CCCCC1)C2	ZINC000016052262	563012950	/nfs/dbraw/zinc/01/29/50/563012950.db2.gz	PRZGSWGFNRYBIP-UHFFFAOYSA-N	1	0	472.614	4.786	1	30	in-vitro	JJEFRO
C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019360885	563014818	/nfs/dbraw/zinc/01/48/18/563014818.db2.gz	ZMVFPDSYCFNQEK-IWHLBADBSA-N	1	0	461.650	4.991	1	30		JJEFRO
N#Cc1ccc2c(c1)[C@@H]1C[N@H+](CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2	ZINC000026174219	563023551	/nfs/dbraw/zinc/02/35/51/563023551.db2.gz	QQJHRQZZCNYDMX-XNMGPUDCSA-N	1	0	451.570	4.843	1	30		JJEFRO
N#CN=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1cccc(Oc2ccccc2)c1	ZINC000027212873	563042206	/nfs/dbraw/zinc/04/22/06/563042206.db2.gz	XKSJIETUBPNSHE-NDEPHWFRSA-N	1	0	492.583	4.910	1	30		JJEFRO
C=NC(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12	ZINC000027564468	563047088	/nfs/dbraw/zinc/04/70/88/563047088.db2.gz	YXDMRYXBSBXFML-UHFFFAOYSA-N	1	0	476.558	4.672	1	30		JJEFRO
CN1CCN(c2cc(-c3ccccc3)ccc2/C=C/C(=O)c2cccc(NCC[NH+](C)C)c2)CC1	ZINC000028466449	563065054	/nfs/dbraw/zinc/06/50/54/563065054.db2.gz	VHRWMGCFENRRFH-CCEZHUSRSA-N	1	0	468.645	4.975	1	30		JJEFRO
C[NH2+]Cc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1	ZINC000028825129	563082158	/nfs/dbraw/zinc/08/21/58/563082158.db2.gz	MFLUAACJGOHFDP-UHFFFAOYSA-N	1	0	452.904	4.944	1	30	in-vitro	JJEFRO
C=CCOc1ccc(C[NH+]2CCC3(CC2)C(=O)N[C@H](CC2CCCCC2)C(=O)N3CCCC)cc1	ZINC000038157779	563132917	/nfs/dbraw/zinc/13/29/17/563132917.db2.gz	JJNYBXIEFAYFKB-AREMUKBSSA-N	1	0	481.681	4.684	1	30		JJEFRO
COc1ccc([C@](C#N)(CCC[N@H+](C)CC2=c3ccccc3=C[C@H]3C=CC=C[C@H]23)C(C)C)cc1OC	ZINC000038159414	563133037	/nfs/dbraw/zinc/13/30/37/563133037.db2.gz	FFGLLAROOBSLKL-MUZLBZEFSA-N	1	0	482.668	4.837	1	30		JJEFRO
C[NH+]1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC4)CC3)c2Br)CC1	ZINC000040425128	563143054	/nfs/dbraw/zinc/14/30/54/563143054.db2.gz	HJUPPNTXGDFNAO-UHFFFAOYSA-N	1	0	462.436	4.604	1	30		JJEFRO
COc1cc(/C=C2\S/C(=N\c3ccc(C[NH3+])cc3)N(c3ccccc3)C2=O)cc(OC)c1O	ZINC000040893428	563153544	/nfs/dbraw/zinc/15/35/44/563153544.db2.gz	JVDAWKNETDWAEB-BUNZEZOSSA-N	1	0	461.543	4.677	1	30		JJEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)C[NH2+]CCCCCC)c(OC)c1	ZINC000043443229	563170038	/nfs/dbraw/zinc/17/00/38/563170038.db2.gz	MMWFVTZVUXJFHW-HSZRJFAPSA-N	1	0	450.664	4.972	1	30		JJEFRO
Cc1ccc(NC(=O)c2ccc(C[N@@H+]3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1F	ZINC000045168084	563173539	/nfs/dbraw/zinc/17/35/39/563173539.db2.gz	KQQHADKKLCJVNG-UHFFFAOYSA-N	1	0	456.565	4.966	1	30		JJEFRO
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCC[N@H+](C)CC1	ZINC000045186835	563174197	/nfs/dbraw/zinc/17/41/97/563174197.db2.gz	VUYVUNLQCAKMLQ-UHFFFAOYSA-N	1	0	454.574	4.624	1	30		JJEFRO
N#Cc1ccc2c(c1)C[N@H+](C1CCC(NC(=O)C3=Cc4cc(Cl)ccc4OC3)CC1)CCC2	ZINC000045193357	563176649	/nfs/dbraw/zinc/17/66/49/563176649.db2.gz	KGUHKCQLGOAOGS-UHFFFAOYSA-N	1	0	461.993	4.863	1	30		JJEFRO
CC(=O)c1cccc2[nH]c(C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5C4)CC3)cc21	ZINC000045227999	563180302	/nfs/dbraw/zinc/18/03/02/563180302.db2.gz	NZFDHIDYTCWAJV-UHFFFAOYSA-N	1	0	468.601	4.979	1	30		JJEFRO
CO/N=C(/c1ccc(C[NH+]2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1	ZINC000045245371	563181677	/nfs/dbraw/zinc/18/16/77/563181677.db2.gz	GOKWVWMOVLFRQZ-GDWJVWIDSA-N	1	0	467.491	4.919	1	30		JJEFRO
CS/C=C/C(=O)SCC[C@H](CCCCC(=O)OCC[NH+](C)C)SC(=O)/C=C/SC	ZINC000049111220	563202276	/nfs/dbraw/zinc/20/22/76/563202276.db2.gz	BAFNLUIGGNIVPD-JRCVVOKMSA-N	1	0	479.755	4.683	1	30		JJEFRO
C[N@+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000254086020	717169908	/nfs/dbraw/zinc/16/99/08/717169908.db2.gz	CSYZZFNWCDOVIM-WSRRRALBSA-N	1	0	484.616	4.996	1	30		JJEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(F)cn1	ZINC000103290304	717146926	/nfs/dbraw/zinc/14/69/26/717146926.db2.gz	FPKBQCCSBQRMJY-ZITBFLLYSA-O	1	0	468.593	4.538	1	30		JJEFRO
C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(OC)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000253656793	717167158	/nfs/dbraw/zinc/16/71/58/717167158.db2.gz	YQCXFOSEHCDHIA-CGYBYAGBSA-N	1	0	473.593	4.580	1	30		JJEFRO
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1C[C@@H]1[C@H]4CCC[C@H]4CC[C@@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@H]([C@H](O)CCO)C1	ZINC000085544860	291533252	/nfs/dbraw/zinc/53/32/52/291533252.db2.gz	UCLMKEZFZBTHAX-WGTLLLGLSA-N	1	0	469.710	4.723	1	30	biogenic,in-vitro	JJEFRO
C=C1[NH2+]C2=C(C(O)=C(C(=O)OC)[C@@H](C)C2)[C@H](c2ccc(C)o2)C1C(=O)OCCOc1ccccc1	ZINC000004004977	562931860	/nfs/dbraw/zinc/93/18/60/562931860.db2.gz	LYRVTNLXDCBQMP-CABSLGJZSA-N	1	0	479.529	4.664	1	30		JJEFRO
COc1cc(NC(=O)/C=C/C[NH+](C)C)cc2c1ncc(C#N)c2Nc1cccc(Br)c1	ZINC000013492810	562969993	/nfs/dbraw/zinc/96/99/93/562969993.db2.gz	MPNMKIMGGUGYMJ-VMPITWQZSA-N	1	0	480.366	4.677	1	30		JJEFRO
N#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4cc[nH+]cc4)CC3)ccc2Cl)cc1	ZINC000013643349	562980352	/nfs/dbraw/zinc/98/03/52/562980352.db2.gz	GTHTVLJAXOPDRK-UHFFFAOYSA-N	1	0	474.992	4.875	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC3c4ccccc4C=Cc4ccccc43)CC2)n1	ZINC000013650743	562981390	/nfs/dbraw/zinc/98/13/90/562981390.db2.gz	WOYQABVNGVAKGE-UHFFFAOYSA-N	1	0	493.659	4.942	1	30		JJEFRO
C#CCOc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@](OCCCc4ccccc4)([C@@H]([NH2+]C)C2)[C@@]31CCC	ZINC000027420205	563043739	/nfs/dbraw/zinc/04/37/39/563043739.db2.gz	DVRSAVHYANYYAI-NFRMDYDPSA-N	1	0	485.624	4.559	1	30		JJEFRO
C#CCOc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@](OCCCc4ccccc4)([C@H]([NH2+]C)C2)[C@@]31CCC	ZINC000027420200	563043780	/nfs/dbraw/zinc/04/37/80/563043780.db2.gz	DVRSAVHYANYYAI-CBZTZNMZSA-N	1	0	485.624	4.559	1	30		JJEFRO
CCc1cccc(N(C)C(=[NH2+])Nc2cc(Br)cc([S@](C)=O)c2Br)c1	ZINC000027426381	563043986	/nfs/dbraw/zinc/04/39/86/563043986.db2.gz	ZBKFVIJWQHLDHD-XMMPIXPASA-N	1	0	473.234	4.594	1	30		JJEFRO
CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1	ZINC000028764154	563078470	/nfs/dbraw/zinc/07/84/70/563078470.db2.gz	HHIRODMBGMDYOP-VQHVLOKHSA-N	1	0	474.692	4.875	1	30		JJEFRO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CC[NH2+]CC4)n3)cc2)c1	ZINC000034802549	563116054	/nfs/dbraw/zinc/11/60/54/563116054.db2.gz	BJXUTJHNAOJFQL-XMMPIXPASA-N	1	0	473.646	4.656	1	30		JJEFRO
C=CC[NH+]=C1N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1	ZINC000036379154	563127444	/nfs/dbraw/zinc/12/74/44/563127444.db2.gz	HTFDUDVSQDRDFH-NRFANRHFSA-N	1	0	454.368	4.585	1	30		JJEFRO
C[NH+](C)Cc1cccc(NC(=O)c2nc(-c3ccncc3)c(-c3ccc4c(c3)CCC4=NO)[nH]2)c1	ZINC000040403702	563139775	/nfs/dbraw/zinc/13/97/75/563139775.db2.gz	FSDXZCDFNZFDQL-AWSUPERCSA-N	1	0	466.545	4.577	1	30		JJEFRO
COc1ccc2cc(C(=O)NC3CCC(CC[N@@H+]4CCc5cc(C#N)ccc5C4)CC3)[nH]c2c1	ZINC000045228276	563180383	/nfs/dbraw/zinc/18/03/83/563180383.db2.gz	PIJHOKKNKPATKI-UHFFFAOYSA-N	1	0	456.590	4.785	1	30		JJEFRO
COc1ccc(/C=N/OC[C@@H](C[NH+]2CCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1	ZINC000045318891	563187819	/nfs/dbraw/zinc/18/78/19/563187819.db2.gz	IJNJPTZKXPJGKJ-WVWWYIFQSA-N	1	0	466.578	4.689	1	30		JJEFRO
CC(=O)c1cccc2cc(C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5C4)CC3)[nH]c21	ZINC000045338355	563190750	/nfs/dbraw/zinc/19/07/50/563190750.db2.gz	KMTNDVMPMIDUOC-UHFFFAOYSA-N	1	0	468.601	4.979	1	30		JJEFRO
CC1(C)C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1	ZINC000045340169	563191351	/nfs/dbraw/zinc/19/13/51/563191351.db2.gz	XYBUMIJYANFGEV-NIUGFEKISA-N	1	0	461.418	4.868	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CC[NH+](CCO)CC2)cc1	ZINC000049034645	563198451	/nfs/dbraw/zinc/19/84/51/563198451.db2.gz	OFAWVNTWBAYIQM-VOTSOKGWSA-N	1	0	492.627	4.767	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CC[NH+](CCO)CC2)c1	ZINC000049088870	563201721	/nfs/dbraw/zinc/20/17/21/563201721.db2.gz	JPINQKLMVKTGTL-AATRIKPKSA-N	1	0	492.627	4.767	1	30		JJEFRO
COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C	ZINC000002005167	562924360	/nfs/dbraw/zinc/92/43/60/562924360.db2.gz	OEDJWFCIVDMVRU-SNAWJCMRSA-N	1	0	453.905	4.707	1	30		JJEFRO
N#Cc1ccc2c(c1)[C@H]1C[N@H+](CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2	ZINC000003941217	562930402	/nfs/dbraw/zinc/93/04/02/562930402.db2.gz	QQJHRQZZCNYDMX-VPUSJEBWSA-N	1	0	451.570	4.843	1	30	in-vitro	JJEFRO
CCOc1c(Br)cc(C#N)cc1C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1	ZINC000013487772	562967956	/nfs/dbraw/zinc/96/79/56/562967956.db2.gz	NEMATKSPKXWIKZ-UHFFFAOYSA-N	1	0	455.356	4.565	1	30		JJEFRO
CC(=O)c1ccc(C(=O)Nc2ccc(CC[N@@H+]3C[C@@H]4COc5ccc(C#N)cc5[C@@H]4C3)cc2)cc1	ZINC000026182366	563023857	/nfs/dbraw/zinc/02/38/57/563023857.db2.gz	NUDYAYZOUXPCOQ-SHQCIBLASA-N	1	0	465.553	4.664	1	30		JJEFRO
N#Cc1cccc([C@H](c2ccccc2)[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1	ZINC000026508912	563029582	/nfs/dbraw/zinc/02/95/82/563029582.db2.gz	LHGHKGDNPSLMDX-MHZLTWQESA-N	1	0	471.568	4.599	1	30		JJEFRO
CCC[C@@]12c3c4c(OC)ccc3C[C@H]([NH2+]C)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@]2(C)O4	ZINC000027412024	563043480	/nfs/dbraw/zinc/04/34/80/563043480.db2.gz	JIZBEENYXGKATF-FWDASRDPSA-N	1	0	461.602	4.555	1	30		JJEFRO
C=CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O	ZINC000027734057	563050774	/nfs/dbraw/zinc/05/07/74/563050774.db2.gz	OVNZBUBAWDBPKW-PKTZIBPZSA-N	1	0	475.010	4.578	1	30		JJEFRO
N#CC1(c2ccc(Cl)cc2)CC[NH+](C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)CC1	ZINC000029125883	563095002	/nfs/dbraw/zinc/09/50/02/563095002.db2.gz	UNSAORXJNFYGOX-UHFFFAOYSA-N	1	0	478.445	4.704	1	30		JJEFRO
O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1	ZINC000040425295	563143105	/nfs/dbraw/zinc/14/31/05/563143105.db2.gz	SUSUDFJYOFEUFG-IEBWSBKVSA-N	1	0	494.979	4.881	1	30		JJEFRO
C=CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O	ZINC000040720241	563147568	/nfs/dbraw/zinc/14/75/68/563147568.db2.gz	OVNZBUBAWDBPKW-XZOQPEGZSA-N	1	0	475.010	4.578	1	30		JJEFRO
Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)C[N@H+](C)[C@]21c2ccccc2NC1=O	ZINC000040863779	563150701	/nfs/dbraw/zinc/15/07/01/563150701.db2.gz	FZKFEVNLPLZRKX-WPMCYZOZSA-N	1	0	491.635	4.765	1	30		JJEFRO
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCCCC[NH3+])C2=O)cc(OC)c1O	ZINC000040894614	563153617	/nfs/dbraw/zinc/15/36/17/563153617.db2.gz	GWVCIKUKMBPNEP-XZXOCULKSA-N	1	0	455.580	4.533	1	30		JJEFRO
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccc(C[NH3+])cc3)C2=O)cc(OC)c1O	ZINC000040914356	563155208	/nfs/dbraw/zinc/15/52/08/563155208.db2.gz	VJFYRKXFIPMUFC-BUNZEZOSSA-N	1	0	461.543	4.677	1	30		JJEFRO
N#Cc1c(-c2cccc(NC(=O)CC[NH3+])c2)cc(-c2ccccc2O)nc1NC(=O)c1ccccc1	ZINC000049807565	563204222	/nfs/dbraw/zinc/20/42/22/563204222.db2.gz	OGQQCQMTFHRXRE-UHFFFAOYSA-N	1	0	477.524	4.532	1	30		JJEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncccc1F	ZINC000103290299	717146909	/nfs/dbraw/zinc/14/69/09/717146909.db2.gz	NQGRLZYESHTPIU-ZITBFLLYSA-O	1	0	468.593	4.538	1	30		JJEFRO
C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(OC)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000253656785	717167077	/nfs/dbraw/zinc/16/70/77/717167077.db2.gz	YQCXFOSEHCDHIA-ATXTXSKVSA-N	1	0	473.593	4.580	1	30		JJEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1	ZINC000013589496	562978006	/nfs/dbraw/zinc/97/80/06/562978006.db2.gz	ASJFFPIKUVTYEV-MHZLTWQESA-N	1	0	481.987	4.704	1	30		JJEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3ccccc3Cl)C2=O)cc1	ZINC000013589486	562978031	/nfs/dbraw/zinc/97/80/31/562978031.db2.gz	QQBJGMOFEGWNEB-NDEPHWFRSA-N	1	0	496.014	4.700	1	30		JJEFRO
N#Cc1cccc([C@]23C[C@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1	ZINC000013641331	562980124	/nfs/dbraw/zinc/98/01/24/562980124.db2.gz	KJGRXEJUJKUECU-POHGFMBCSA-N	1	0	497.014	4.762	1	30		JJEFRO
COc1ccc(NC(=S)NCCC2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1OC	ZINC000013734794	562985793	/nfs/dbraw/zinc/98/57/93/562985793.db2.gz	XUDCMTDBQJKYGW-UHFFFAOYSA-N	1	0	458.584	4.612	1	30		JJEFRO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CC[NH2+]CC4)n3)c2)c1	ZINC000013918872	563004721	/nfs/dbraw/zinc/00/47/21/563004721.db2.gz	OXTNJKCSQHCZQO-XMMPIXPASA-N	1	0	473.646	4.656	1	30		JJEFRO
C[NH+]1CCN(CC#CCCC2(C3(O)c4ccccc4Oc4ccccc43)SCCCS2)CC1	ZINC000019367948	563015056	/nfs/dbraw/zinc/01/50/56/563015056.db2.gz	VNDZAHPECBTXFW-UHFFFAOYSA-N	1	0	480.699	4.626	1	30		JJEFRO
C=CCN(C(=O)[C@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC	ZINC000027554661	563046257	/nfs/dbraw/zinc/04/62/57/563046257.db2.gz	ICAYVMSPKGSJJX-FQEVSTJZSA-N	1	0	457.014	4.573	1	30		JJEFRO
CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)NC(=[NH2+])NCCCO)cc1	ZINC000028826085	563082356	/nfs/dbraw/zinc/08/23/56/563082356.db2.gz	KXZRBJMRWLYCAW-UHFFFAOYSA-N	1	0	486.037	4.880	1	30		JJEFRO
COc1ccccc1N1CC[NH+](CCCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1	ZINC000028869026	563083883	/nfs/dbraw/zinc/08/38/83/563083883.db2.gz	UBFCDXVLKFOOGL-UHFFFAOYSA-N	1	0	481.640	4.817	1	30		JJEFRO
COc1ccccc1N1CC[NH+](CCCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1	ZINC000028869018	563083895	/nfs/dbraw/zinc/08/38/95/563083895.db2.gz	FOGLBIQQERQNBV-UHFFFAOYSA-N	1	0	481.640	4.817	1	30		JJEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2csc3ccccc32)ccc1-c1cccc(Br)c1	ZINC000029040157	563091259	/nfs/dbraw/zinc/09/12/59/563091259.db2.gz	UDHQZLGGOYTZNN-UHFFFAOYSA-N	1	0	453.365	4.599	1	30		JJEFRO
Cc1ccc2oc(=O)c(C[C@@H](CCCc3cccc(OCC[NH+]4CCCCC4)c3)C(=O)NO)cc2c1	ZINC000034853098	563116996	/nfs/dbraw/zinc/11/69/96/563116996.db2.gz	RSUMJYYMCXRSNU-HSZRJFAPSA-N	1	0	492.616	4.653	1	30		JJEFRO
COC(=O)C1=C(C)N(Cc2ccccc2)C(=[NH+]CC2CC2)N[C@H]1c1ccc(Br)cc1	ZINC000036379155	563127464	/nfs/dbraw/zinc/12/74/64/563127464.db2.gz	IDDZHJOTLXVJEM-QFIPXVFZSA-N	1	0	468.395	4.809	1	30		JJEFRO
COCCCn1c2ccc(C[N@H+](C)CC3CCCC3)cc2nc1NC(=O)c1ccc(C#N)cc1	ZINC000045497994	563196207	/nfs/dbraw/zinc/19/62/07/563196207.db2.gz	CUVHEFLIOFIFMD-UHFFFAOYSA-N	1	0	459.594	4.819	1	30		JJEFRO
CCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](CO)[NH2+]Cc1c(O)c(C)ncc1CO	ZINC000049877887	563204526	/nfs/dbraw/zinc/20/45/26/563204526.db2.gz	DVXZNLNDQNAWRX-HGMGIVORSA-N	1	0	450.664	4.657	1	30		JJEFRO
CCCCCCC[N@@H+]1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](C(=O)OCC)C1	ZINC000049918164	563204709	/nfs/dbraw/zinc/20/47/09/563204709.db2.gz	UNXDPGZTKYMSFS-QPPBQGQZSA-N	1	0	470.614	4.589	1	30		JJEFRO
C[N@@+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000254086019	717169787	/nfs/dbraw/zinc/16/97/87/717169787.db2.gz	CSYZZFNWCDOVIM-IROWRPIMSA-N	1	0	484.616	4.996	1	30		JJEFRO
C[NH2+]CC1(Oc2cc(CC/C=C/C(=O)CCc3ccc(O)c(OC)c3)ccc2O)CCCC1	ZINC000085597120	291543207	/nfs/dbraw/zinc/54/32/07/291543207.db2.gz	FGOJWYPKNHIIKC-XBXARRHUSA-N	1	0	453.579	4.708	1	30	biogenic,in-vitro	JJEFRO
C=C1[NH2+]C2=C(C(O)=C(C(=O)OC)[C@@H](C)C2)[C@@H](c2ccc(C)o2)C1C(=O)OCCOc1ccccc1	ZINC000004004976	562931819	/nfs/dbraw/zinc/93/18/19/562931819.db2.gz	LYRVTNLXDCBQMP-OZLDIJEQSA-N	1	0	479.529	4.664	1	30		JJEFRO
CC[C@@]1(c2cccc(Oc3cc([C@@](C)([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000013281167	562961985	/nfs/dbraw/zinc/96/19/85/562961985.db2.gz	MHNMEERHZSPWFL-IZLXSDGUSA-N	1	0	471.605	4.596	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000013650739	562981308	/nfs/dbraw/zinc/98/13/08/562981308.db2.gz	IVBRGFHKVUKHLT-UHFFFAOYSA-N	1	0	495.675	4.557	1	30		JJEFRO
C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938784	563019357	/nfs/dbraw/zinc/01/93/57/563019357.db2.gz	ZMVFPDSYCFNQEK-AWVRMFGXSA-N	1	0	461.650	4.991	1	30		JJEFRO
CN1CCN(c2cc(/C=C/C(=O)c3cccc(NCC[NH+](C)C)c3)cc(-c3ccccc3)c2)CC1	ZINC000028475614	563065888	/nfs/dbraw/zinc/06/58/88/563065888.db2.gz	MRGWJPVHKSCROJ-OUKQBFOZSA-N	1	0	468.645	4.975	1	30		JJEFRO
CN1CC[NH+](CCc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1	ZINC000028642615	563072958	/nfs/dbraw/zinc/07/29/58/563072958.db2.gz	XJODRXDUZDKWPQ-UHFFFAOYSA-N	1	0	494.664	4.930	1	30		JJEFRO
CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCNS(=O)(=O)c2cccs2)c1	ZINC000028763824	563078523	/nfs/dbraw/zinc/07/85/23/563078523.db2.gz	KGMBJTRITPWSKL-SOFGYWHQSA-N	1	0	460.665	4.533	1	30		JJEFRO
CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(F)cc2)c1	ZINC000028764587	563078590	/nfs/dbraw/zinc/07/85/90/563078590.db2.gz	XDFWDJPJGAWZIE-VQHVLOKHSA-N	1	0	486.653	4.953	1	30		JJEFRO
Cc1ccc(C(O)(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1	ZINC000029571241	563107766	/nfs/dbraw/zinc/10/77/66/563107766.db2.gz	FJFCVNFWRHPKPL-UHFFFAOYSA-N	1	0	495.667	4.911	1	30		JJEFRO
Cc1ccc2oc(=O)c(C[C@H](CCCc3ccc(OCC[NH+]4CCCCC4)cc3)C(=O)NO)cc2c1	ZINC000034853085	563116978	/nfs/dbraw/zinc/11/69/78/563116978.db2.gz	JAZDDPKAAYCQHV-QHCPKHFHSA-N	1	0	492.616	4.653	1	30		JJEFRO
CC[NH+](CC)CCC[C@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1ccccc1Cl	ZINC000040563792	563145297	/nfs/dbraw/zinc/14/52/97/563145297.db2.gz	KZHZOQHFZWDJBS-SFHVURJKSA-N	1	0	461.025	4.819	1	30		JJEFRO
COc1ccc2c(c[n+]3c(c2OCc2ccc(C#N)cc2)-c2cc4c(cc2CC3)OCO4)c1OC	ZINC000043017008	563164616	/nfs/dbraw/zinc/16/46/16/563164616.db2.gz	YCXTZYWTZOVIEC-UHFFFAOYSA-N	1	0	467.501	4.547	1	30		JJEFRO
Cc1cnn(-c2cccc(C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2)c1	ZINC000045202221	563178558	/nfs/dbraw/zinc/17/85/58/563178558.db2.gz	YVQVXUDSRPLCHN-UHFFFAOYSA-N	1	0	481.644	4.832	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CC[NH+](C)CC2)cn1	ZINC000049034729	563198590	/nfs/dbraw/zinc/19/85/90/563198590.db2.gz	PBWBADGNVJJHFC-GQCTYLIASA-N	1	0	463.589	4.799	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CC[NH+](C)CC2)n1	ZINC000049035021	563198675	/nfs/dbraw/zinc/19/86/75/563198675.db2.gz	RDFXBYJUHGEYHA-VOTSOKGWSA-N	1	0	463.589	4.799	1	30		JJEFRO
CCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCC[NH2+]CCN(C)C)C2=O	ZINC000049757410	563203282	/nfs/dbraw/zinc/20/32/82/563203282.db2.gz	AWNMCBQIWGIXHC-UHFFFAOYSA-N	1	0	452.643	4.750	1	30		JJEFRO
CCCCCCCCC[C@@]1(c2cc(C)c(NC(=O)C[NH+](CC)CC)c(C)c2)NC(=O)NC1=O	ZINC000049771161	563203453	/nfs/dbraw/zinc/20/34/53/563203453.db2.gz	ISEKDYYJOGFFMZ-SANMLTNESA-N	1	0	458.647	4.759	1	30		JJEFRO
C=C(C)c1cccc(C2([NH2+]C[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1	ZINC000058482715	563206573	/nfs/dbraw/zinc/20/65/73/563206573.db2.gz	DRMYJMOXBWLRAA-IZZNHLLZSA-N	1	0	456.577	4.855	1	30		JJEFRO
C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000100524778	717143588	/nfs/dbraw/zinc/14/35/88/717143588.db2.gz	CSYZZFNWCDOVIM-JDVVPKMPSA-N	1	0	484.616	4.996	1	30	in-man	JJEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@H]([C@H](O)CCCO)C1	ZINC000085544901	291533260	/nfs/dbraw/zinc/53/32/60/291533260.db2.gz	MGPICXCCZUPHAY-OZAQCBFGSA-N	1	0	457.699	4.867	1	30	biogenic,in-vitro	JJEFRO
CNC(=[NH2+])Nc1cc(CCC=CC(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)cc(OC)c1O	ZINC000085597098	560063120	/nfs/dbraw/zinc/06/31/20/560063120.db2.gz	IFPUYXJBQQTGIU-WEVVVXLNSA-N	1	0	481.593	4.542	1	30	biogenic,in-vitro	JJEFRO
CCCC=CC(=O)CCc1cc(C[C@H]2C[C@H](CNC(N)=[NH2+])C=C[C@@H]2OC)c(O)c(OC2CCCC2)c1	ZINC000085625097	560069438	/nfs/dbraw/zinc/06/94/38/560069438.db2.gz	MBYRTSKSPVMUMI-PPRSKFQQSA-N	1	0	497.680	4.595	1	30	biogenic,in-vitro	JJEFRO
N#Cc1ccc2c(c1)[C@@H]1C[N@H+](CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]1CO2	ZINC000002007089	562924458	/nfs/dbraw/zinc/92/44/58/562924458.db2.gz	QQJHRQZZCNYDMX-AHKZPQOWSA-N	1	0	451.570	4.843	1	30		JJEFRO
C#CCN(c1cc(Nc2ccc(OC[C@H](O)C[NH+](C)C)cc2)ncn1)c1cc(Cl)ccc1Cl	ZINC000013537923	562972862	/nfs/dbraw/zinc/97/28/62/562972862.db2.gz	JRTSBKRFLSGRIV-LJQANCHMSA-N	1	0	486.403	4.600	1	30		JJEFRO
N#Cc1c2nc(-c3ccccc3)nc(N3CC[NH+](CCc4ccccc4)CC3)c2n2c1CCCC2	ZINC000013559636	562974972	/nfs/dbraw/zinc/97/49/72/562974972.db2.gz	WAVIUTGGWQJYMD-UHFFFAOYSA-N	1	0	462.601	4.671	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000013650738	562981319	/nfs/dbraw/zinc/98/13/19/562981319.db2.gz	UDFNASCXFITTGE-UHFFFAOYSA-N	1	0	481.648	4.514	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([N@H+](C)CC(c3ccccc3)c3ccccc3)CC2)n1	ZINC000013650732	562981342	/nfs/dbraw/zinc/98/13/42/562981342.db2.gz	JITLJVSXNQMZIW-UHFFFAOYSA-N	1	0	483.664	4.800	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CCC(c3ccccc3)c3ccccc3)CC2)n1	ZINC000013650730	562981366	/nfs/dbraw/zinc/98/13/66/562981366.db2.gz	HWTZMUYFTHNFGA-UHFFFAOYSA-N	1	0	483.664	4.848	1	30		JJEFRO
C[NH+]=C(NCCCc1c[nH]cn1)NCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccn1	ZINC000026180114	563023733	/nfs/dbraw/zinc/02/37/33/563023733.db2.gz	WHRYPZRCIKGHDL-IBGZPJMESA-N	1	0	459.425	4.821	1	30		JJEFRO
N#Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1	ZINC000026566466	563029653	/nfs/dbraw/zinc/02/96/53/563029653.db2.gz	FIKYOKVYSGOGJU-HHHXNRCGSA-N	1	0	471.568	4.599	1	30		JJEFRO
C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc([N+](=O)[O-])cc3c(=O)c21	ZINC000027087664	563039400	/nfs/dbraw/zinc/03/94/00/563039400.db2.gz	FYPUZALVHDRQNW-DZFJRQEYSA-N	1	0	486.494	4.926	1	30		JJEFRO
C[C@@H]1CCC[C@@H](C)[NH+]1CCCCCN1c2ccccc2O[C@H](c2ccc(/C(N)=N\O)cc2)C1=O	ZINC000027326259	563042959	/nfs/dbraw/zinc/04/29/59/563042959.db2.gz	KXHZDNSGEHMLAL-UMEGOILYSA-N	1	0	464.610	4.681	1	30		JJEFRO
C=CCN(C(=O)[C@@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC	ZINC000027554659	563046273	/nfs/dbraw/zinc/04/62/73/563046273.db2.gz	ICAYVMSPKGSJJX-HXUWFJFHSA-N	1	0	457.014	4.573	1	30		JJEFRO
COc1ccc([C@](C#N)(CCC(=O)N2CCC([NH2+]CCOc3ccccc3)CC2)C(C)C)cc1OC	ZINC000028459138	563064447	/nfs/dbraw/zinc/06/44/47/563064447.db2.gz	CRHQLVQFRDPMAN-LJAQVGFWSA-N	1	0	493.648	4.561	1	30		JJEFRO
N#Cc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3cc[nH+]cc3)CC2)cc1	ZINC000028525227	563067591	/nfs/dbraw/zinc/06/75/91/563067591.db2.gz	BSWMGBWUWPNDKK-UHFFFAOYSA-N	1	0	455.518	4.671	1	30		JJEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2cccc(Cl)c2)CC3)c1	ZINC000028649947	563073809	/nfs/dbraw/zinc/07/38/09/563073809.db2.gz	FIACUTGZZZOABV-SLFPBUGXSA-N	1	0	479.024	4.623	1	30		JJEFRO
COc1cccc(N2C(=O)N(C)C3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1	ZINC000028704542	563075233	/nfs/dbraw/zinc/07/52/33/563075233.db2.gz	CHWCVBBTOICABI-UHFFFAOYSA-N	1	0	480.568	4.667	1	30		JJEFRO
CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCC(C)(C)CO)cc1	ZINC000029129144	563096723	/nfs/dbraw/zinc/09/67/23/563096723.db2.gz	LMAAWGDHFWWCOX-UHFFFAOYSA-N	1	0	497.039	4.714	1	30		JJEFRO
Cc1ccc(C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccn3)CC2)c2ccc(C)cc2)cc1	ZINC000029390268	563101635	/nfs/dbraw/zinc/10/16/35/563101635.db2.gz	IMPIFDDTYWWFKQ-UHFFFAOYSA-N	1	0	466.629	4.894	1	30		JJEFRO
Cc1ccc(C(O)(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1	ZINC000029570913	563107733	/nfs/dbraw/zinc/10/77/33/563107733.db2.gz	QILUJNITRUUHBK-UHFFFAOYSA-N	1	0	481.640	4.603	1	30		JJEFRO
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CC[NH2+]CC4)n3)cc2)c1	ZINC000034802548	563116123	/nfs/dbraw/zinc/11/61/23/563116123.db2.gz	BJXUTJHNAOJFQL-DEOSSOPVSA-N	1	0	473.646	4.656	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CC[C@@H]([NH+](C)C)C3)sc2ncc1C#N	ZINC000040915686	563155521	/nfs/dbraw/zinc/15/55/21/563155521.db2.gz	XEAWPTQREKCGSA-WEBJUUICSA-N	1	0	470.602	4.877	1	30		JJEFRO
N#CN[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc21	ZINC000043307403	563169229	/nfs/dbraw/zinc/16/92/29/563169229.db2.gz	XTGYPWBASFAKKS-UHFFFAOYSA-N	1	0	482.326	4.790	1	30		JJEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)C[NH2+]CCCCCC)c(OC)c1	ZINC000043443231	563170029	/nfs/dbraw/zinc/17/00/29/563170029.db2.gz	MMWFVTZVUXJFHW-QHCPKHFHSA-N	1	0	450.664	4.972	1	30		JJEFRO
C[NH+](C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(F)c1	ZINC000044031943	563171575	/nfs/dbraw/zinc/17/15/75/563171575.db2.gz	YLFQQEYLRDSONW-GOSISDBHSA-N	1	0	483.403	4.511	1	30		JJEFRO
CCCC[NH2+]C[C@@H](O)COc1ccccc1-c1ccc(N=NCc2cccc3ccccc32)nn1	ZINC000045167219	563173000	/nfs/dbraw/zinc/17/30/00/563173000.db2.gz	FTLJWFJNAUGJJR-VFJHFUSOSA-N	1	0	469.589	4.872	1	30		JJEFRO
N#Cc1cncc(-c2nc3c(cccc3N3CCC(Cc4ccccc4)CC3)n2[C@H]2CC[NH2+]C2)c1	ZINC000045227579	563180009	/nfs/dbraw/zinc/18/00/09/563180009.db2.gz	FJUNUZCRTXHMRM-VWLOTQADSA-N	1	0	462.601	4.963	1	30		JJEFRO
O=S(=O)(c1ccccc1)n1ccc2cc(Nc3ncnc4cc(C#C[C@H]5CCC[NH2+]5)sc43)ccc21	ZINC000045227963	563180333	/nfs/dbraw/zinc/18/03/33/563180333.db2.gz	QOINZQFHBMCYCE-LJQANCHMSA-N	1	0	499.621	4.730	1	30		JJEFRO
C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000030691635	717119392	/nfs/dbraw/zinc/11/93/92/717119392.db2.gz	CSYZZFNWCDOVIM-WFXAZIQNSA-N	1	0	484.616	4.996	1	30	in-man	JJEFRO
C[N@@+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000254086022	717169875	/nfs/dbraw/zinc/16/98/75/717169875.db2.gz	CSYZZFNWCDOVIM-XSCYCRSJSA-N	1	0	484.616	4.996	1	30	in-man	JJEFRO
C=C[C@@H]1C[N+]2(CC(=O)c3ccc(OC)cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000040587779	717127516	/nfs/dbraw/zinc/12/75/16/717127516.db2.gz	YQCXFOSEHCDHIA-KORKOKJJSA-N	1	0	473.593	4.580	1	30		JJEFRO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H]([NH3+])CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000043706495	717129402	/nfs/dbraw/zinc/12/94/02/717129402.db2.gz	JLVSPVFPBBFMBE-GERLKTCDSA-O	1	0	465.636	4.772	1	30	in-vitro	JJEFRO
CC[NH2+]Cc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(OC)c1O	ZINC000085597113	291541793	/nfs/dbraw/zinc/54/17/93/291541793.db2.gz	DTLZLRPCLOLFKK-ZUURVNMSSA-N	1	0	455.595	4.797	1	30	biogenic,in-vitro	JJEFRO
Cc1cc(F)ccc1N1CC[NH2+]C[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000001554370	562921348	/nfs/dbraw/zinc/92/13/48/562921348.db2.gz	SEXIEPVVCPDKMR-IBGZPJMESA-N	1	0	477.424	4.609	1	30		JJEFRO
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CC[NH2+]CC4)n3)c2)c1	ZINC000001908114	562924193	/nfs/dbraw/zinc/92/41/93/562924193.db2.gz	OXTNJKCSQHCZQO-DEOSSOPVSA-N	1	0	473.646	4.656	1	30		JJEFRO
C[C@@H]1CCC[C@H](C)[N@H+]1CCCCCN1c2ccccc2O[C@@H](c2ccc(/C(N)=N\O)cc2)C1=O	ZINC000013834497	563001082	/nfs/dbraw/zinc/00/10/82/563001082.db2.gz	KXHZDNSGEHMLAL-DFIYOIEZSA-N	1	0	464.610	4.681	1	30		JJEFRO
C[C@@H](CC(=O)Nc1ccc(NC(=O)[C@@H]([NH3+])CS)cc1C(=O)c1ccccc1)CC(C)(C)C	ZINC000013863770	563003577	/nfs/dbraw/zinc/00/35/77/563003577.db2.gz	UQQUIKNDSPUISB-JXFKEZNVSA-N	1	0	455.624	4.514	1	30		JJEFRO
C=CC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O	ZINC000027194773	563041107	/nfs/dbraw/zinc/04/11/07/563041107.db2.gz	WSTAGFAPGFWRIL-DNQXCXABSA-N	1	0	474.601	4.644	1	30		JJEFRO
C[C@@H]1CCC[C@@H](C)[NH+]1CCCCCN1c2ccccc2O[C@H](c2cccc(/C(N)=N\O)c2)C1=O	ZINC000027407085	563043349	/nfs/dbraw/zinc/04/33/49/563043349.db2.gz	GBNBQTSYMGOUTA-UMEGOILYSA-N	1	0	464.610	4.681	1	30		JJEFRO
N#Cc1ccc2c(c1)N(CCC[NH+]1CCC3(CC1)C(=O)NCN3c1ccccc1)c1ccccc1S2	ZINC000027865228	563052307	/nfs/dbraw/zinc/05/23/07/563052307.db2.gz	OKVPWZRYDQDUIC-UHFFFAOYSA-N	1	0	495.652	4.980	1	30		JJEFRO
C[NH+](C)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1	ZINC000028644969	563073226	/nfs/dbraw/zinc/07/32/26/563073226.db2.gz	ISCGLFBFJBTXBP-VCNVVWDHSA-N	1	0	466.581	4.819	1	30		JJEFRO
CCc1nccn1CCc1ccc(Nc2ncc(C#N)c(-c3ccc(C(C)(C)[NH3+])cc3)n2)cc1	ZINC000028819681	563080547	/nfs/dbraw/zinc/08/05/47/563080547.db2.gz	MZMVWIRLRMOWQJ-UHFFFAOYSA-N	1	0	451.578	4.954	1	30		JJEFRO
Cc1ccc2oc(=O)c(C[C@H](CCCc3cccc(OCC[NH+]4CCCCC4)c3)C(=O)NO)cc2c1	ZINC000034853100	563117021	/nfs/dbraw/zinc/11/70/21/563117021.db2.gz	RSUMJYYMCXRSNU-QHCPKHFHSA-N	1	0	492.616	4.653	1	30		JJEFRO
CCCCCCCCOC(=O)CC[NH+]1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1	ZINC000038159411	563132996	/nfs/dbraw/zinc/13/29/96/563132996.db2.gz	WAATUWZSBRKBAL-UHFFFAOYSA-N	1	0	474.642	4.731	1	30		JJEFRO
Cc1ccc2c(cccc2-c2nnc(SCCC[N@@H+]3C[C@@H]4C[C@]4(c4ccc(C#N)cc4)C3)n2C)n1	ZINC000049090008	563202049	/nfs/dbraw/zinc/20/20/49/563202049.db2.gz	CLLQEXUCEWAACY-RBISFHTESA-N	1	0	480.641	4.966	1	30		JJEFRO
CCCCCCCCC[C@]1(c2cc(C)c(NC(=O)C[NH+](CC)CC)c(C)c2)NC(=O)NC1=O	ZINC000049771162	563203473	/nfs/dbraw/zinc/20/34/73/563203473.db2.gz	ISEKDYYJOGFFMZ-AREMUKBSSA-N	1	0	458.647	4.759	1	30		JJEFRO
CN(CC[NH+](C)C)C(=O)c1ccc(C2=NN(c3ccc(C#N)cc3)[C@@H](c3ccc(F)cc3)C2)cc1	ZINC000058574697	563207578	/nfs/dbraw/zinc/20/75/78/563207578.db2.gz	HKUKEMRCCWWBFD-HHHXNRCGSA-N	1	0	469.564	4.687	1	30		JJEFRO
Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1	ZINC000103291434	717146899	/nfs/dbraw/zinc/14/68/99/717146899.db2.gz	CVEFEYIRGSTOIU-LMEDFRRQSA-O	1	0	464.630	4.708	1	30		JJEFRO
Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nc1	ZINC000103290301	717146937	/nfs/dbraw/zinc/14/69/37/717146937.db2.gz	ICGUPQUGQUQVJN-AKFGGTECSA-O	1	0	464.630	4.708	1	30		JJEFRO
C=C1[NH2+]C2=C(C(O)=C(C(=O)OC)[C@@H](C)C2)[C@@H](c2ccc(C)o2)C1C(=O)OCc1ccc(OC)cc1	ZINC000004014244	562931935	/nfs/dbraw/zinc/93/19/35/562931935.db2.gz	JGLZCHMYOFLXJB-BXBOBIIGSA-N	1	0	479.529	4.793	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+][C@H]3CC4c5ccccc5C3c3ccccc34)CC2)n1	ZINC000013650758	562981411	/nfs/dbraw/zinc/98/14/11/562981411.db2.gz	NOJWOPMKNCYWFK-QLLQDVQFSA-N	1	0	493.659	4.676	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+][C@@H](c3ccccc3)c3ccc(F)cc3)CC2)n1	ZINC000013650724	562981453	/nfs/dbraw/zinc/98/14/53/562981453.db2.gz	CGEOPXSKCYZBCZ-DEOSSOPVSA-N	1	0	473.600	4.555	1	30		JJEFRO
O=c1c2cc(Cl)ccc2[nH]c2c1C(=NCC[NH2+]CCO)C[C@@H](c1ccc(Cl)cc1Cl)C2	ZINC000027086420	563039178	/nfs/dbraw/zinc/03/91/78/563039178.db2.gz	BQRNZUQVTMBOGG-STQNMOQZSA-N	1	0	478.807	4.589	1	30		JJEFRO
C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc([N+](=O)[O-])cc3c(=O)c21	ZINC000027087670	563039390	/nfs/dbraw/zinc/03/93/90/563039390.db2.gz	FYPUZALVHDRQNW-QWGNJLLNSA-N	1	0	486.494	4.926	1	30		JJEFRO
CCC[C@@]12c3c4c(OC)ccc3C[C@@H]([NH2+]C)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@]2(C)O4	ZINC000027412019	563043509	/nfs/dbraw/zinc/04/35/09/563043509.db2.gz	JIZBEENYXGKATF-FQYQUSJJSA-N	1	0	461.602	4.555	1	30		JJEFRO
CCc1cccc(N(C)C(=[NH2+])Nc2cc(Br)cc([S@@](C)=O)c2Br)c1	ZINC000027426376	563043962	/nfs/dbraw/zinc/04/39/62/563043962.db2.gz	ZBKFVIJWQHLDHD-DEOSSOPVSA-N	1	0	473.234	4.594	1	30		JJEFRO
CC(=O)N1CCc2ccc(N(C(=O)C#Cc3ccccc3)C3CC[NH+](Cc4ccccc4)CC3)cc21	ZINC000028240506	563058629	/nfs/dbraw/zinc/05/86/29/563058629.db2.gz	VNOWYLZHPMASRJ-UHFFFAOYSA-N	1	0	477.608	4.645	1	30		JJEFRO
C[NH+]1CCN(c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1	ZINC000028642614	563073031	/nfs/dbraw/zinc/07/30/31/563073031.db2.gz	FFBGHFCQJSJHIX-UHFFFAOYSA-N	1	0	466.610	4.892	1	30		JJEFRO
C=CCNC(=O)C1(N(C(=O)c2cccnc2)[C@@H](C)c2ccccc2)CC[NH+](Cc2ccccc2)CC1	ZINC000028953321	563087944	/nfs/dbraw/zinc/08/79/44/563087944.db2.gz	YZMVCOMIDPYCTM-DEOSSOPVSA-N	1	0	482.628	4.622	1	30		JJEFRO
C[N@@H+](CCC(=O)N1CCN(c2ccccc2C#N)CC1)CCC1c2ccccc2-c2ccccc21	ZINC000040421597	563141668	/nfs/dbraw/zinc/14/16/68/563141668.db2.gz	KOCSWEVXAKGSRA-UHFFFAOYSA-N	1	0	464.613	4.731	1	30		JJEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CCC[NH+](CC)CC)c(OC)c1	ZINC000043443429	563170042	/nfs/dbraw/zinc/17/00/42/563170042.db2.gz	WMLZEBMKXVUHKU-QHCPKHFHSA-N	1	0	450.664	4.924	1	30		JJEFRO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCC[N@H+](C)CC1	ZINC000045195289	563177367	/nfs/dbraw/zinc/17/73/67/563177367.db2.gz	SMPHCRYVJFEHEP-UHFFFAOYSA-N	1	0	454.574	4.624	1	30		JJEFRO
CCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCCN1CC[NH+](C)CC1)C2=O	ZINC000049761900	563203337	/nfs/dbraw/zinc/20/33/37/563203337.db2.gz	RUWNNODZIUATCP-UHFFFAOYSA-N	1	0	464.654	4.846	1	30		JJEFRO
C[N@+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000254086017	717169856	/nfs/dbraw/zinc/16/98/56/717169856.db2.gz	CSYZZFNWCDOVIM-IPNCMXSSSA-N	1	0	484.616	4.996	1	30	in-man	JJEFRO
C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000100368264	717143261	/nfs/dbraw/zinc/14/32/61/717143261.db2.gz	CSYZZFNWCDOVIM-FHJMCPCWSA-N	1	0	484.616	4.996	1	30	in-man	JJEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@@H]([C@H](O)CCO)C1	ZINC000085544884	291533250	/nfs/dbraw/zinc/53/32/50/291533250.db2.gz	QUHRCFMYULNBOT-IPLQJSLSSA-N	1	0	457.699	4.867	1	30	biogenic,in-vitro	JJEFRO
COc1cc(C=CC(O)=CC(=O)CCCCCCC2CC[NH2+]CC2)c(Cc2ccc(N)nc2)cc1O	ZINC000085630699	560068082	/nfs/dbraw/zinc/06/80/82/560068082.db2.gz	FDCHLFYEANVQMQ-MDZDMXLPSA-N	1	0	493.648	4.851	1	30	biogenic,in-vitro	JJEFRO
CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1CC[C@@H](CCNC(N)=[NH2+])[C@@H](COC)C2	ZINC000085625101	560069464	/nfs/dbraw/zinc/06/94/64/560069464.db2.gz	MUXIOVQWJNISGL-SFYUYLBCSA-N	1	0	499.696	4.603	1	30	biogenic,in-vitro	JJEFRO
Cc1cc(-c2ccc3c(c2)CC[N@H+](CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1	ZINC000001552774	562921296	/nfs/dbraw/zinc/92/12/96/562921296.db2.gz	FEQJNVMOFHFOGP-UHFFFAOYSA-N	1	0	484.629	4.900	1	30		JJEFRO
N#Cc1cccc(NC(=O)Nc2ccc(C(N)=O)cc2C[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1	ZINC000013475846	562967099	/nfs/dbraw/zinc/96/70/99/562967099.db2.gz	RPPHDNOQGMTZBS-UHFFFAOYSA-N	1	0	485.563	4.895	1	30		JJEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1	ZINC000013589495	562978058	/nfs/dbraw/zinc/97/80/58/562978058.db2.gz	ASJFFPIKUVTYEV-HHHXNRCGSA-N	1	0	481.987	4.704	1	30		JJEFRO
C=CCNc1nc(N2CCC([NH2+]C[C@@H]3CCCCc4ccccc43)CC2)nc2c1ncn2CC=C	ZINC000013759618	562989322	/nfs/dbraw/zinc/98/93/22/562989322.db2.gz	FIWJXQUQMAGBPN-QFIPXVFZSA-N	1	0	471.653	4.679	1	30		JJEFRO
C[NH+]=C(Nc1ccccc1)N[C@@H]1CCc2ccccc2N(Cc2cccc(NC(=O)NC(C)C)c2)C1=O	ZINC000013798782	562993578	/nfs/dbraw/zinc/99/35/78/562993578.db2.gz	QXXWNMDFYAQKKE-RUZDIDTESA-N	1	0	498.631	4.561	1	30		JJEFRO
C[C@@H]1CCC[C@H](C)[N@H+]1CCCCCN1c2ccccc2O[C@@H](c2cccc(/C(N)=N/O)c2)C1=O	ZINC000013834503	563001084	/nfs/dbraw/zinc/00/10/84/563001084.db2.gz	GBNBQTSYMGOUTA-DFIYOIEZSA-N	1	0	464.610	4.681	1	30		JJEFRO
CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccccc3)n2)ccc1O	ZINC000028256154	563059175	/nfs/dbraw/zinc/05/91/75/563059175.db2.gz	FJVWCTZPYLRAHD-UHFFFAOYSA-N	1	0	473.503	4.845	1	30		JJEFRO
CN1CCN(c2ccc(-c3ccccc3)cc2/C=C/C(=O)c2cccc(NCC[NH+](C)C)c2)CC1	ZINC000028474145	563065834	/nfs/dbraw/zinc/06/58/34/563065834.db2.gz	MQYLOFVRIAPQLT-FYWRMAATSA-N	1	0	468.645	4.975	1	30		JJEFRO
CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1	ZINC000028763716	563078518	/nfs/dbraw/zinc/07/85/18/563078518.db2.gz	NEIYCJCCYGTVNA-VQHVLOKHSA-N	1	0	474.692	4.875	1	30	in-vitro	JJEFRO
COc1ccc([C@](C#N)(CCC[N@H+](C)CC2=c3ccccc3=C[C@@H]3C=CC=C[C@H]23)C(C)C)cc1OC	ZINC000029399390	563102401	/nfs/dbraw/zinc/10/24/01/563102401.db2.gz	FFGLLAROOBSLKL-FUJBFKHSSA-N	1	0	482.668	4.837	1	30		JJEFRO
C[NH+](C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(F)c1	ZINC000044031941	563171581	/nfs/dbraw/zinc/17/15/81/563171581.db2.gz	YLFQQEYLRDSONW-SFHVURJKSA-N	1	0	483.403	4.511	1	30		JJEFRO
N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@@H+]3CCCN(Cc4cccc(O)c4Cl)CC3)cc2)cc1	ZINC000045189280	563175218	/nfs/dbraw/zinc/17/52/18/563175218.db2.gz	MHSBGPPDPVSUPT-VWLOTQADSA-N	1	0	492.019	4.532	1	30		JJEFRO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)c(F)c2)cc1CN(C)CC[NH+](C)C	ZINC000045303091	563187134	/nfs/dbraw/zinc/18/71/34/563187134.db2.gz	ZTIJAJATAVCRSZ-UHFFFAOYSA-N	1	0	460.553	4.619	1	30		JJEFRO
C[NH+](C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1	ZINC000045338241	563190761	/nfs/dbraw/zinc/19/07/61/563190761.db2.gz	XXLBWBWONGRALC-UHFFFAOYSA-N	1	0	461.953	4.847	1	30		JJEFRO
CCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)[NH3+])cc2)cc1	ZINC000049771206	563203492	/nfs/dbraw/zinc/20/34/92/563203492.db2.gz	OHHPMYFHWIOTHI-UHFFFAOYSA-N	1	0	460.644	4.859	1	30		JJEFRO
CC[NH+](CC)CCCN1C=C2C(=CC(=O)[C@@](C)(OC(=O)C3CCCC3)C2=O)C=C1c1ccsc1	ZINC000013817004	562996595	/nfs/dbraw/zinc/99/65/95/562996595.db2.gz	DITXYOAYSZXYPD-HHHXNRCGSA-N	1	0	482.646	4.591	3	30		JJEFRO
C[C@H](CC(=O)Nc1ccc(NC(=O)[C@@H]([NH3+])CS)cc1C(=O)c1ccccc1)CC(C)(C)C	ZINC000013863771	563003525	/nfs/dbraw/zinc/00/35/25/563003525.db2.gz	UQQUIKNDSPUISB-UZLBHIALSA-N	1	0	455.624	4.514	1	30		JJEFRO
N#Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1	ZINC000026566463	563029640	/nfs/dbraw/zinc/02/96/40/563029640.db2.gz	FIKYOKVYSGOGJU-MHZLTWQESA-N	1	0	471.568	4.599	1	30		JJEFRO
CN1CCN(c2ccc(-c3ccccc3)c(/C=C/C(=O)c3cccc(NCC[NH+](C)C)c3)c2)CC1	ZINC000028477434	563066089	/nfs/dbraw/zinc/06/60/89/563066089.db2.gz	VHUYQQYCNDRNGR-NTCAYCPXSA-N	1	0	468.645	4.975	1	30		JJEFRO
C=C[C@H]1C[N@H+]2CC[C@]3(c4ccc(O)cc4NC3=O)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C	ZINC000031501108	563108390	/nfs/dbraw/zinc/10/83/90/563108390.db2.gz	YAXAQXBFDAJGGS-OOPXJOFBSA-N	1	0	482.628	4.579	1	30		JJEFRO
CCCCCCCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1	ZINC000036349166	563126530	/nfs/dbraw/zinc/12/65/30/563126530.db2.gz	GRDYLJWBEXDAIT-UHFFFAOYSA-N	1	0	467.639	4.837	1	30		JJEFRO
CCCCCCCNC(=O)C1(C[C@@H]2CC(c3cccc(Br)c3)=NO2)CC[NH2+]CC1	ZINC000038151128	563132338	/nfs/dbraw/zinc/13/23/38/563132338.db2.gz	QDJAXRQNJLTHNT-FQEVSTJZSA-N	1	0	464.448	4.789	3	30		JJEFRO
CCCCCCCNC(=O)C1(C[C@H]2CC(c3cccc(Br)c3)=NO2)CC[NH2+]CC1	ZINC000038151129	563132370	/nfs/dbraw/zinc/13/23/70/563132370.db2.gz	QDJAXRQNJLTHNT-HXUWFJFHSA-N	1	0	464.448	4.789	3	30		JJEFRO
Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)C[N@H+](C)[C@]32c3ccccc3NC2=O)cc1	ZINC000040395668	563139273	/nfs/dbraw/zinc/13/92/73/563139273.db2.gz	GPMWWERZJYJEOP-ROADIDSGSA-N	1	0	491.635	4.765	1	30		JJEFRO
CCCCCCCCC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C	ZINC000043504091	563170206	/nfs/dbraw/zinc/17/02/06/563170206.db2.gz	YZVZOJQCZLMJMC-LJQANCHMSA-N	1	0	450.023	4.640	1	30		JJEFRO
CCCCCCCCC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C	ZINC000044182117	563171873	/nfs/dbraw/zinc/17/18/73/563171873.db2.gz	YZVZOJQCZLMJMC-IBGZPJMESA-N	1	0	450.023	4.640	1	30		JJEFRO
CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(C[NH+]2CCC3(CC2)OCc2cc(F)ncc23)cn1	ZINC000045316392	563187531	/nfs/dbraw/zinc/18/75/31/563187531.db2.gz	RAVKUBUGSJSXIV-MKCFTUBBSA-N	1	0	482.506	4.704	1	30		JJEFRO
C=CC[NH+](CC=C)CCN1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	ZINC000045387116	563194640	/nfs/dbraw/zinc/19/46/40/563194640.db2.gz	QHZAXJSTSYQYKZ-UHFFFAOYSA-N	1	0	464.454	4.548	1	30		JJEFRO
CS/C=C/C(=O)SCC[C@@H](CCCCC(=O)OCC[NH+](C)C)SC(=O)/C=C/SC	ZINC000049111222	563202292	/nfs/dbraw/zinc/20/22/92/563202292.db2.gz	BAFNLUIGGNIVPD-GDYUAWTKSA-N	1	0	479.755	4.683	1	30		JJEFRO
N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2O)cc1-c1cccc(NC(=O)CC[NH3+])c1	ZINC000049803636	563204154	/nfs/dbraw/zinc/20/41/54/563204154.db2.gz	XHNROVWJZRHLIY-UHFFFAOYSA-N	1	0	483.553	4.594	1	30		JJEFRO
CCCCCCC[N@@H+]1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@@H](C(=O)OCC)C1	ZINC000058589949	563208042	/nfs/dbraw/zinc/20/80/42/563208042.db2.gz	UNXDPGZTKYMSFS-XUZZJYLKSA-N	1	0	470.614	4.589	1	30		JJEFRO
C=CC[N+]1(C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209477401	717161156	/nfs/dbraw/zinc/16/11/56/717161156.db2.gz	ZJNDNZXUOAOOJX-JWQCQUIFSA-N	1	0	450.002	4.933	1	30		JJEFRO
COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/C[NH+](C)C	ZINC000002005180	562924507	/nfs/dbraw/zinc/92/45/07/562924507.db2.gz	SNKBFOKVNBZMBE-VMPITWQZSA-N	1	0	480.366	4.677	1	30		JJEFRO
CCOc1c(C#N)cc(Br)cc1C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1	ZINC000013487793	562967882	/nfs/dbraw/zinc/96/78/82/562967882.db2.gz	GGBQAUAEORMQNP-UHFFFAOYSA-N	1	0	455.356	4.565	1	30		JJEFRO
C#CCN(c1ccnc(Nc2ccc(OC[C@H](O)C[NH+](C)C)cc2)n1)c1cc(Cl)ccc1Cl	ZINC000013538052	562972858	/nfs/dbraw/zinc/97/28/58/562972858.db2.gz	VWDQVVDIPMQNAP-LJQANCHMSA-N	1	0	486.403	4.600	1	30		JJEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1cc(-c2ccc(Cl)cc2)cnc1[C@@H]3O5	ZINC000013559693	562975023	/nfs/dbraw/zinc/97/50/23/562975023.db2.gz	GIOSDNMGKPCMPH-CSZVXOJQSA-N	1	0	472.972	4.583	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC(C[NH2+]C3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000013650771	562981568	/nfs/dbraw/zinc/98/15/68/562981568.db2.gz	QCWQBZBYJRJPRU-UHFFFAOYSA-N	1	0	495.675	4.762	1	30		JJEFRO
COc1ccc([C@@](C#N)(CCC(=O)N2CCC([NH2+]CCOc3ccccc3)CC2)C(C)C)cc1OC	ZINC000028459141	563064401	/nfs/dbraw/zinc/06/44/01/563064401.db2.gz	CRHQLVQFRDPMAN-GDLZYMKVSA-N	1	0	493.648	4.561	1	30		JJEFRO
CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000028765280	563078617	/nfs/dbraw/zinc/07/86/17/563078617.db2.gz	RWRMOIQSIDNSRB-VQHVLOKHSA-N	1	0	493.673	4.685	1	30		JJEFRO
COc1ccc2c(c1)/C(=N\OCc1ccccc1)c1c-2c(N2CC[NH2+]CC2)nc2ccccc12	ZINC000029056667	563093623	/nfs/dbraw/zinc/09/36/23/563093623.db2.gz	SNAMFKPYLXCZAK-TVKQRKNISA-N	1	0	450.542	4.603	1	30		JJEFRO
CC[NH+](CC)CCC[C@@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1ccccc1Cl	ZINC000040563789	563145287	/nfs/dbraw/zinc/14/52/87/563145287.db2.gz	KZHZOQHFZWDJBS-GOSISDBHSA-N	1	0	461.025	4.819	1	30		JJEFRO
CCCC[NH2+]C[C@H](O)COc1ccccc1-c1ccc(N=NCc2cccc3ccccc32)nn1	ZINC000045167217	563173027	/nfs/dbraw/zinc/17/30/27/563173027.db2.gz	FTLJWFJNAUGJJR-JSKHIKRRSA-N	1	0	469.589	4.872	1	30		JJEFRO
CC1=C(CCCOC(=O)N2CCC([NH+]3CCCCC3)CC2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	ZINC000045318950	563187807	/nfs/dbraw/zinc/18/78/07/563187807.db2.gz	NBAWIHKBYGZXDP-MHZLTWQESA-N	1	0	468.638	4.540	1	30		JJEFRO
CS/C=C\C(=O)SCC[C@@H](CCCCC(=O)OCC[NH+](C)C)SC(=O)/C=C\SC	ZINC000049071049	563201311	/nfs/dbraw/zinc/20/13/11/563201311.db2.gz	BAFNLUIGGNIVPD-ZVEIPDCNSA-N	1	0	479.755	4.683	1	30		JJEFRO
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C#N)c2)CCCCC1	ZINC000058632359	563208514	/nfs/dbraw/zinc/20/85/14/563208514.db2.gz	HDLQUIILQOTKOY-IZZNHLLZSA-N	1	0	483.603	4.623	1	30		JJEFRO
Cn1cncc1[C@@](C)([NH3+])c1ccc(C#N)c(Oc2cccc([C@]3(CC4CC4)CCCCN(C)C3=O)c2)c1	ZINC000013523575	562971214	/nfs/dbraw/zinc/97/12/14/562971214.db2.gz	XUQVGNQCLMEBOL-XZWHSSHBSA-N	1	0	497.643	4.986	1	30		JJEFRO
C#CCN(c1ccnc(Nc2ccc(OC[C@@H](O)C[NH+](C)C)cc2)n1)c1cc(Cl)ccc1Cl	ZINC000013538055	562972846	/nfs/dbraw/zinc/97/28/46/562972846.db2.gz	VWDQVVDIPMQNAP-IBGZPJMESA-N	1	0	486.403	4.600	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+][C@H](c3ccccc3)c3ccc(F)cc3)CC2)n1	ZINC000013650725	562981473	/nfs/dbraw/zinc/98/14/73/562981473.db2.gz	CGEOPXSKCYZBCZ-XMMPIXPASA-N	1	0	473.600	4.555	1	30		JJEFRO
CC[NH+](CC)CCCN1C=C2C(=CC(=O)[C@](C)(OC(=O)C3CCCC3)C2=O)C=C1c1ccsc1	ZINC000013816998	562996608	/nfs/dbraw/zinc/99/66/08/562996608.db2.gz	DITXYOAYSZXYPD-MHZLTWQESA-N	1	0	482.646	4.591	3	30		JJEFRO
COc1cc(Nc2c3sc(C#CCN4CC[NH+](C)CC4)cc3ncc2C#N)c(Cl)cc1Cl	ZINC000023357899	563020132	/nfs/dbraw/zinc/02/01/32/563020132.db2.gz	KRYWCAKCQBTPAQ-UHFFFAOYSA-N	1	0	486.428	4.826	1	30		JJEFRO
CC[C@@]1(c2cccc(Oc3cc([C@](C)([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000024042774	563020350	/nfs/dbraw/zinc/02/03/50/563020350.db2.gz	MHNMEERHZSPWFL-NSOVKSMOSA-N	1	0	471.605	4.596	1	30	in-vitro	JJEFRO
C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)CC)CC2)CC1	ZINC000026378978	563026484	/nfs/dbraw/zinc/02/64/84/563026484.db2.gz	POQGBGCVTONHDT-UHFFFAOYSA-N	1	0	496.673	4.654	1	30		JJEFRO
N#Cc1cccc([C@@H](c2ccccc2)[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1	ZINC000026508917	563029514	/nfs/dbraw/zinc/02/95/14/563029514.db2.gz	LHGHKGDNPSLMDX-HHHXNRCGSA-N	1	0	471.568	4.599	1	30		JJEFRO
O=c1c2cc(Cl)ccc2[nH]c2c1C(=NCC[NH2+]CCO)C[C@H](c1ccc(Cl)cc1Cl)C2	ZINC000027086427	563039246	/nfs/dbraw/zinc/03/92/46/563039246.db2.gz	BQRNZUQVTMBOGG-KWJSLSDFSA-N	1	0	478.807	4.589	1	30		JJEFRO
O=C1[C@H](Cc2cccc3ccccc32)N(CCC#Cc2ccccc2)C(=O)N1CC[NH+]1CCCC1	ZINC000027110263	563040647	/nfs/dbraw/zinc/04/06/47/563040647.db2.gz	HJMMYRQSVYVNHK-NDEPHWFRSA-N	1	0	465.597	4.553	1	30		JJEFRO
C=CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O	ZINC000027734065	563050766	/nfs/dbraw/zinc/05/07/66/563050766.db2.gz	OVNZBUBAWDBPKW-DHIUTWEWSA-N	1	0	475.010	4.578	1	30		JJEFRO
CSc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CC[NH+](C)CC3)c2=S)cc1	ZINC000028712451	563076947	/nfs/dbraw/zinc/07/69/47/563076947.db2.gz	YNRKBRPYZREPJR-KOEQRZSOSA-N	1	0	498.747	4.536	1	30		JJEFRO
N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CCC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1	ZINC000028825130	563082141	/nfs/dbraw/zinc/08/21/41/563082141.db2.gz	GTXFLGILGMSDEP-IZJWWWMRSA-N	1	0	497.014	4.762	1	30		JJEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1ccccc1Cl	ZINC000029039656	563091138	/nfs/dbraw/zinc/09/11/38/563091138.db2.gz	GCZFPTBMWPRDPZ-UHFFFAOYSA-N	1	0	458.949	4.855	1	30		JJEFRO
CC(C)(C)CN(Cc1ccc(C#CCN2CCC([NH+]3CCCCC3)CC2)cc1)c1ccnc(C#N)n1	ZINC000029051940	563093140	/nfs/dbraw/zinc/09/31/40/563093140.db2.gz	KCOKPLXKOXXOQA-UHFFFAOYSA-N	1	0	484.692	4.703	1	30		JJEFRO
COc1ccc(CC[NH2+]CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC	ZINC000031417187	563108023	/nfs/dbraw/zinc/10/80/23/563108023.db2.gz	JBERDSXBGRTWOG-MHZLTWQESA-N	1	0	470.610	4.759	1	30		JJEFRO
COc1ccc(CC[NH2+]CCC[C@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC	ZINC000031417184	563108048	/nfs/dbraw/zinc/10/80/48/563108048.db2.gz	JBERDSXBGRTWOG-HHHXNRCGSA-N	1	0	470.610	4.759	1	30		JJEFRO
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH2+]C	ZINC000034602560	563113945	/nfs/dbraw/zinc/11/39/45/563113945.db2.gz	WOFSPKZUAHWIEK-SNAWJCMRSA-N	1	0	453.905	4.755	1	30		JJEFRO
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCc1ccc(OC)cc1	ZINC000036381595	563127773	/nfs/dbraw/zinc/12/77/73/563127773.db2.gz	ATEMJSOZHVGDDG-NRFANRHFSA-N	1	0	461.484	4.683	1	30		JJEFRO
COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(C[NH+](C)C)n4)ccc32)cc(OC)c1OC	ZINC000037858233	563130833	/nfs/dbraw/zinc/13/08/33/563130833.db2.gz	CAPPESZVRYKZRD-UHFFFAOYSA-N	1	0	493.567	4.732	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N(C)CC[NH+](C)C)sc2ncc1C#N	ZINC000040404089	563139814	/nfs/dbraw/zinc/13/98/14/563139814.db2.gz	RLJSCSODGXVAEX-VMPITWQZSA-N	1	0	458.591	4.735	1	30		JJEFRO
CC[NH+](CC)CCON=C1c2ccccc2N=C1C1C(=O)Nc2c1cccc2Br	ZINC000040566768	563145749	/nfs/dbraw/zinc/14/57/49/563145749.db2.gz	WRSOMOVYVNWVSE-LHLOQNFPSA-N	1	0	455.356	4.833	1	30		JJEFRO
O=C1Nc2c(cccc2Br)C1C1=Nc2ccccc2C1=NOCC[NH+]1CCCC1	ZINC000040566828	563145831	/nfs/dbraw/zinc/14/58/31/563145831.db2.gz	MNFBRXZPUKLZEN-LHLOQNFPSA-N	1	0	453.340	4.587	1	30		JJEFRO
C=CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O	ZINC000040720239	563147552	/nfs/dbraw/zinc/14/75/52/563147552.db2.gz	OVNZBUBAWDBPKW-GOTSBHOMSA-N	1	0	475.010	4.578	1	30		JJEFRO
Cc1cc2[nH]ccc2cc1Nc1c(C#N)cncc1-c1ccc(OCCN2CC[NH+](C)CC2)cc1	ZINC000040875532	563152320	/nfs/dbraw/zinc/15/23/20/563152320.db2.gz	UOHOMVNTUXAPFC-UHFFFAOYSA-N	1	0	466.589	4.780	1	30		JJEFRO
O/N=C(\c1ccc(C[NH+]2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1	ZINC000043194856	563168226	/nfs/dbraw/zinc/16/82/26/563168226.db2.gz	CFUPTNNNCZABDF-BGABXYSRSA-N	1	0	453.464	4.747	1	30		JJEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CCC[NH+](CC)CC)c(OC)c1	ZINC000043443427	563170025	/nfs/dbraw/zinc/17/00/25/563170025.db2.gz	WMLZEBMKXVUHKU-HSZRJFAPSA-N	1	0	450.664	4.924	1	30		JJEFRO
COc1ccc(/C=N/OC[C@H](C[NH+]2CCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1	ZINC000045318895	563187848	/nfs/dbraw/zinc/18/78/48/563187848.db2.gz	IJNJPTZKXPJGKJ-USMPFQSLSA-N	1	0	466.578	4.689	1	30		JJEFRO
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCC[N@H+](C)CC1	ZINC000045334777	563189633	/nfs/dbraw/zinc/18/96/33/563189633.db2.gz	YVIMVGWNHDOXIK-UHFFFAOYSA-N	1	0	454.574	4.624	1	30		JJEFRO
CC1(C)C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1	ZINC000045340167	563191331	/nfs/dbraw/zinc/19/13/31/563191331.db2.gz	XYBUMIJYANFGEV-VNAWDFGOSA-N	1	0	461.418	4.868	1	30		JJEFRO
CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1	ZINC000045340171	563191349	/nfs/dbraw/zinc/19/13/49/563191349.db2.gz	XYBUMIJYANFGEV-GLUZGEKLSA-N	1	0	461.418	4.868	1	30		JJEFRO
CCOC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccc(OCCCc3ccccc3)cc2C1[N+](C)=O	ZINC000101141156	581098201	/nfs/dbraw/zinc/09/82/01/581098201.db2.gz	RLCGQWZKSYOBHP-SJCQXOIGSA-N	1	0	485.536	4.735	1	30		JJEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccc(OC)cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823574	717116189	/nfs/dbraw/zinc/11/61/89/717116189.db2.gz	YQCXFOSEHCDHIA-SWGVZCCVSA-N	1	0	473.593	4.580	1	30		JJEFRO
C=CC[N+]1(C[C@H]2c3ccccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209477429	717161124	/nfs/dbraw/zinc/16/11/24/717161124.db2.gz	ZJNDNZXUOAOOJX-RPBOFIJWSA-N	1	0	450.002	4.933	1	30		JJEFRO
C=C1[C@H]2[C@H](CO)C[C@](C(=O)CCc3cccc(-c4cc(O)cc(C[NH2+]C)c4)c3)([C@H]2OC)C1(C)C	ZINC000085546357	291534084	/nfs/dbraw/zinc/53/40/84/291534084.db2.gz	OWBUTEFMMUHLBV-SINPBGNNSA-N	1	0	463.618	4.506	1	30	biogenic,in-vitro	JJEFRO
C#CCNC(=O)c1ccc(OC2CC[NH+](CC(c3ccccc3)c3ccccc3)CC2)c(OC)c1	ZINC000045302937	518285672	/nfs/dbraw/zinc/28/56/72/518285672.db2.gz	HLPPHDIFBNPMHI-UHFFFAOYSA-N	1	0	468.597	4.734	1	30		JJEFRO
COc1ccc(/C=N\n2c(C)nc3c4ccccc4[nH]c3c2=O)cc1C[N@@H+]1CCCC(C)(C)C1	ZINC000015979103	523460422	/nfs/dbraw/zinc/46/04/22/523460422.db2.gz	HHTCHYVNZVXWES-MBTHVWNTSA-N	1	0	457.578	4.699	1	30		JJEFRO
CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3cc[nH+]c(N)c3)c2)[C@@H](O)CCCC1	ZINC000085632071	560067631	/nfs/dbraw/zinc/06/76/31/560067631.db2.gz	WEVAERHSCXSXFD-CBRSEMLDSA-N	1	0	480.649	4.645	1	30	biogenic,in-vitro	JJEFRO
CC[C@]1(c2cccc(Oc3cc([C@@](C)([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000013281168	562961973	/nfs/dbraw/zinc/96/19/73/562961973.db2.gz	MHNMEERHZSPWFL-VSGBNLITSA-N	1	0	471.605	4.596	1	30		JJEFRO
C[NH+](C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1	ZINC000013492808	562969966	/nfs/dbraw/zinc/96/99/66/562969966.db2.gz	ABDIOQXDBJMGHB-QPJJXVBHSA-N	1	0	450.340	4.669	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+][C@@H]3CC4c5ccccc5C3c3ccccc34)CC2)n1	ZINC000013650757	562981458	/nfs/dbraw/zinc/98/14/58/562981458.db2.gz	NOJWOPMKNCYWFK-WTGGTCQISA-N	1	0	493.659	4.676	1	30		JJEFRO
C=CCNc1nc(N2CCC([NH2+]Cc3cccc4ccccc43)CC2)nc2c1ncn2CC=C	ZINC000013759604	562989323	/nfs/dbraw/zinc/98/93/23/562989323.db2.gz	MAWXEHFDQGRMHA-UHFFFAOYSA-N	1	0	453.594	4.522	1	30		JJEFRO
C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]Cc3cccc4ccccc43)CC2)n1	ZINC000013759629	562989324	/nfs/dbraw/zinc/98/93/24/562989324.db2.gz	NXIBWCSRTWBWIT-UHFFFAOYSA-N	1	0	453.594	4.522	1	30		JJEFRO
O=C(C#CC[NH+]1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000013863660	563003484	/nfs/dbraw/zinc/00/34/84/563003484.db2.gz	BQMMBUOYOGSCCG-UHFFFAOYSA-N	1	0	464.367	4.564	1	30		JJEFRO
N#Cc1cccc(C[NH+]2CCC(N(Cc3cccnc3)C(=O)c3cc(F)c(F)cc3F)CC2)c1	ZINC000024875689	563020359	/nfs/dbraw/zinc/02/03/59/563020359.db2.gz	MCHMPJWVRBHYOW-UHFFFAOYSA-N	1	0	464.491	4.678	1	30		JJEFRO
CC(=O)c1ccc(C(=O)Nc2ccc(CC[N@H+]3C[C@H]4c5cc(C#N)ccc5OC[C@@H]4C3)cc2)cc1	ZINC000026182370	563023877	/nfs/dbraw/zinc/02/38/77/563023877.db2.gz	NUDYAYZOUXPCOQ-RPLLCQBOSA-N	1	0	465.553	4.664	1	30		JJEFRO
CC[NH+](CC)CC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCCC4)sc3cc2s1	ZINC000027109657	563040657	/nfs/dbraw/zinc/04/06/57/563040657.db2.gz	JVWBZENYCYLQKH-UHFFFAOYSA-N	1	0	460.629	4.910	1	30		JJEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3ccccc3Cl)C2=O)cc1	ZINC000027873292	563052503	/nfs/dbraw/zinc/05/25/03/563052503.db2.gz	QQBJGMOFEGWNEB-MUUNZHRXSA-N	1	0	496.014	4.700	1	30		JJEFRO
N#Cc1ccc(Cn2cncc2CN2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)cc1	ZINC000028951606	563087291	/nfs/dbraw/zinc/08/72/91/563087291.db2.gz	HAGCLWRUHYMUTM-UHFFFAOYSA-N	1	0	473.624	4.809	1	30		JJEFRO
N#Cc1ccc(N2CCc3c2[nH+]ccc3-n2ccc(-c3nccs3)n2)c(OC(F)(F)F)c1	ZINC000040866874	563151210	/nfs/dbraw/zinc/15/12/10/563151210.db2.gz	NLWLHFRIPWSNHF-UHFFFAOYSA-N	1	0	454.437	4.855	1	30		JJEFRO
CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2NC1=O	ZINC000040879109	563152763	/nfs/dbraw/zinc/15/27/63/563152763.db2.gz	SVUCGCRWJFEINI-JPFFEORUSA-N	1	0	489.619	4.680	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCCN2CC[NH+](C)CC2)cc1	ZINC000040891505	563152987	/nfs/dbraw/zinc/15/29/87/563152987.db2.gz	LTGPAFCQBMWTBC-UHFFFAOYSA-N	1	0	466.589	4.780	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CC[C@H]([NH+](C)C)C3)sc2ncc1C#N	ZINC000040915930	563155536	/nfs/dbraw/zinc/15/55/36/563155536.db2.gz	XEAWPTQREKCGSA-UKTKYZJWSA-N	1	0	470.602	4.877	1	30		JJEFRO
N#Cc1cnc2c(Cl)cc(NCc3cn(CCC[NH3+])nn3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000040939849	563158769	/nfs/dbraw/zinc/15/87/69/563158769.db2.gz	MAPOACNOCJDFHY-UHFFFAOYSA-N	1	0	485.354	4.848	1	30		JJEFRO
Cc1nc2cc(C=CC(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH]1	ZINC000045193641	563176736	/nfs/dbraw/zinc/17/67/36/563176736.db2.gz	HPYBNWLYXCWDPG-IZZDOVSWSA-N	1	0	481.644	4.922	1	30		JJEFRO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCC[N@H+](C)CC1	ZINC000045321871	563188347	/nfs/dbraw/zinc/18/83/47/563188347.db2.gz	DJEOIICQEZLACZ-UHFFFAOYSA-N	1	0	454.574	4.624	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cc(CN2CC[NH+](C)CC2)ccn1	ZINC000049045459	563199260	/nfs/dbraw/zinc/19/92/60/563199260.db2.gz	YOSAIRCVRQVWFK-ONEGZZNKSA-N	1	0	463.589	4.799	1	30		JJEFRO
Cc1ccc(-c2cc(-c3cccc(NC(=O)CC[NH3+])c3)c(C#N)c(NC(=O)c3cccs3)n2)c(O)c1	ZINC000049802553	563204062	/nfs/dbraw/zinc/20/40/62/563204062.db2.gz	HYRQMHQVTRODKF-UHFFFAOYSA-N	1	0	497.580	4.902	1	30		JJEFRO
Cc1ccnc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c1	ZINC000103290306	717146940	/nfs/dbraw/zinc/14/69/40/717146940.db2.gz	OWRPHWOPRIJNNK-AKFGGTECSA-O	1	0	464.630	4.708	1	30		JJEFRO
CCCCCCC[C@H](CCC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])Cc1ccc(O)cc1	ZINC000085510309	291541341	/nfs/dbraw/zinc/54/13/41/291541341.db2.gz	CXJBNYMHXIPXJH-DPMKMGRNSA-N	1	0	496.676	4.961	1	30	biogenic,in-vitro	JJEFRO
CC(=O)Nc1nc(-c2ccccc2O)cc(-c2cccc(NC(=O)CC[NH+]3CCCCC3)c2)c1C#N	ZINC000013488198	562968209	/nfs/dbraw/zinc/96/82/09/562968209.db2.gz	SURXVOPBOWJBEM-UHFFFAOYSA-N	1	0	483.572	4.766	1	30		JJEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3cccc(Cl)c3)C2=O)cc1	ZINC000013589487	562978034	/nfs/dbraw/zinc/97/80/34/562978034.db2.gz	WDYGFNPGSTZSNU-NDEPHWFRSA-N	1	0	496.014	4.700	1	30		JJEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1	ZINC000013650723	562981301	/nfs/dbraw/zinc/98/13/01/562981301.db2.gz	FDIQDRZOZNRDHI-UHFFFAOYSA-N	1	0	491.590	4.694	1	30		JJEFRO
C=CCNc1nc(Cl)nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000013650751	562981372	/nfs/dbraw/zinc/98/13/72/562981372.db2.gz	ZYSPPEAGXCXBMS-UHFFFAOYSA-N	1	0	475.040	4.612	1	30		JJEFRO
C=CCNc1nc(N2CCC([NH2+]C[C@H]3CCCCc4ccccc43)CC2)nc2c1ncn2CC=C	ZINC000013759619	562989328	/nfs/dbraw/zinc/98/93/28/562989328.db2.gz	FIWJXQUQMAGBPN-JOCHJYFZSA-N	1	0	471.653	4.679	1	30		JJEFRO
COc1cc([C@@H](C#N)CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)cc(OC)c1OC	ZINC000013802139	562994331	/nfs/dbraw/zinc/99/43/31/562994331.db2.gz	NQZCEZDYGOPECZ-GOSISDBHSA-N	1	0	458.986	4.737	1	30		JJEFRO
C=CC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O	ZINC000027194782	563041141	/nfs/dbraw/zinc/04/11/41/563041141.db2.gz	WSTAGFAPGFWRIL-ZEQRLZLVSA-N	1	0	474.601	4.644	1	30		JJEFRO
N#Cc1ccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)cc1	ZINC000028455810	563064055	/nfs/dbraw/zinc/06/40/55/563064055.db2.gz	NIMXOZQJWXFOTI-UHFFFAOYSA-N	1	0	482.245	4.550	1	30		JJEFRO
Cc1cc(C)cc(NC(=O)N(CC[N@@H+]2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1	ZINC000028649837	563073667	/nfs/dbraw/zinc/07/36/67/563073667.db2.gz	QHDWECHIZQEQSB-ZAUBLBLQSA-N	1	0	472.633	4.586	1	30		JJEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccc(C(F)(F)F)cc2)ccc1-c1cc(Cl)ccc1Cl	ZINC000029040039	563091242	/nfs/dbraw/zinc/09/12/42/563091242.db2.gz	JTJUYVCKFOFKAR-UHFFFAOYSA-N	1	0	455.267	4.948	1	30		JJEFRO
C=CCOc1ccc(C[NH+]2CCC3(CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N3CCCC)cc1	ZINC000034621349	563114055	/nfs/dbraw/zinc/11/40/55/563114055.db2.gz	JJNYBXIEFAYFKB-SANMLTNESA-N	1	0	481.681	4.684	1	30		JJEFRO
CCOc1ccc(Cc2nc3cc(NC(=N)c4ccoc4)ccc3n2CC[NH+](CC)CC)cc1	ZINC000034875295	563117258	/nfs/dbraw/zinc/11/72/58/563117258.db2.gz	RTUBIUSQURCFDE-UHFFFAOYSA-N	1	0	459.594	4.998	1	30		JJEFRO
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc3c(c2)OCO3)=[NH+][C@H]1CCc1ccccc1	ZINC000036381706	563127806	/nfs/dbraw/zinc/12/78/06/563127806.db2.gz	IHDQFIUNTQLYDR-VWLOTQADSA-N	1	0	497.595	4.825	1	30		JJEFRO
CC(C)C[N@@H+]1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C	ZINC000037858958	563130987	/nfs/dbraw/zinc/13/09/87/563130987.db2.gz	UNSPTWPYUISLGN-XUZZJYLKSA-N	1	0	471.388	4.758	1	30		JJEFRO
CC[NH+](CC)CCON=C1c2ccccc2N=C1C1c2cccc(Br)c2N(C)C1=O	ZINC000040566945	563145858	/nfs/dbraw/zinc/14/58/58/563145858.db2.gz	JKUWJBTUPRBBDJ-LHLOQNFPSA-N	1	0	469.383	4.843	1	30		JJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCC[NH2+]CCN(C)C)cc1	ZINC000040953542	563160294	/nfs/dbraw/zinc/16/02/94/563160294.db2.gz	ZRTHIYZKVPIBMW-UHFFFAOYSA-N	1	0	454.578	4.684	1	30		JJEFRO
CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1	ZINC000045340173	563191312	/nfs/dbraw/zinc/19/13/12/563191312.db2.gz	XYBUMIJYANFGEV-YAOQVLACSA-N	1	0	461.418	4.868	1	30		JJEFRO
C=CC[N+]1(C[C@H]2c3ccccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209477490	717161175	/nfs/dbraw/zinc/16/11/75/717161175.db2.gz	ZJNDNZXUOAOOJX-DQEYMECFSA-N	1	0	450.002	4.933	1	30		JJEFRO
C=CC[N+]1(C[C@@H]2c3ccccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209477463	717161195	/nfs/dbraw/zinc/16/11/95/717161195.db2.gz	ZJNDNZXUOAOOJX-LOSJGSFVSA-N	1	0	450.002	4.933	1	30		JJEFRO