smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)[C@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@@H](C)[NH+](CC)CC)sc3cc2s1	ZINC000027109665	563040619	/nfs/dbraw/zinc/04/06/19/563040619.db2.gz	UJEIWWDEUKJVOH-ZIAGYGMSSA-N	2	0	476.672	5.543	1	30		JKEFRP
CC[NH+](CC)[C@@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@H](C)[NH+](CC)CC)sc3cc2s1	ZINC000027109667	563040661	/nfs/dbraw/zinc/04/06/61/563040661.db2.gz	UJEIWWDEUKJVOH-KBPBESRZSA-N	2	0	476.672	5.543	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3ccc(NCC[NH+](C)C)cc3)c2)c1	ZINC000028477131	563066096	/nfs/dbraw/zinc/06/60/96/563066096.db2.gz	LJVUBSZMDAZVBP-UKTHLTGXSA-N	2	0	485.672	5.780	1	30		JKEFRP
C[NH+](C)CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccc(C#CCC[NH+]2CCCCC2)cc1	ZINC000028892846	563085253	/nfs/dbraw/zinc/08/52/53/563085253.db2.gz	NWZFUZDRGJBHRH-SANMLTNESA-N	2	0	458.568	6.005	1	30		JKEFRP
CCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000043307784	563169501	/nfs/dbraw/zinc/16/95/01/563169501.db2.gz	AKSLSIIINOSPKU-SXOMAYOGSA-N	2	0	494.809	5.811	1	30		JKEFRP
CCCCCCCC/C=C/CCCCCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000044182272	563171871	/nfs/dbraw/zinc/17/18/71/563171871.db2.gz	MLKSKAFQVXZZBV-MDZDMXLPSA-N	3	0	466.799	5.838	1	30		JKEFRP
C[P+](C)(Cc1ccc(C(=O)c2ccc(C[P+](C)(C)c3ccccc3)cc2)cc1)c1ccccc1	ZINC000045384200	563194171	/nfs/dbraw/zinc/19/41/71/563194171.db2.gz	RKGJAYGWTRSEGW-UHFFFAOYSA-N	2	0	484.560	7.123	1	30		JKEFRP
CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OC[C@@H]4CCC[NH2+]C4)cc23)[C@@H](CC)C1	ZINC000049626083	563203085	/nfs/dbraw/zinc/20/30/85/563203085.db2.gz	FBNJKUWIJLNSLX-OZNIXHKMSA-N	2	0	493.780	7.254	1	30		JKEFRP
CCCCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c1	ZINC000072104585	717133582	/nfs/dbraw/zinc/13/35/82/717133582.db2.gz	ODWBTIFUOCYRPH-UHFFFAOYSA-N	2	0	462.807	7.959	1	30		JKEFRP
CCCCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CCCCC)cc2)cc1	ZINC000169333015	717155362	/nfs/dbraw/zinc/15/53/62/717155362.db2.gz	QDKTWFUXJUVTAI-UHFFFAOYSA-N	2	0	466.710	6.252	1	30		JKEFRP
C=CCN(c1cc[nH+]cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1	ZINC000013487344	562967800	/nfs/dbraw/zinc/96/78/00/562967800.db2.gz	DOGXFXDKOAITDQ-BHBYDHKZSA-N	2	0	486.704	5.361	1	30		JKEFRP
CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)CNC(NC(C)C)=[NH+]C(C)C)cc1	ZINC000013832714	562999983	/nfs/dbraw/zinc/99/99/83/562999983.db2.gz	FEXLZEOYKDNLKR-UHFFFAOYSA-O	2	0	491.725	6.895	1	30		JKEFRP
C[NH+](C)CCC/[NH+]=C1\C[C@H](c2cccc3ccccc32)Cc2c1c(=O)c1cc(Cl)ccc1n2O	ZINC000027098020	563039843	/nfs/dbraw/zinc/03/98/43/563039843.db2.gz	GDJSTMKMUDMDQP-RKBINYIWSA-N	2	0	474.004	5.516	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3ccccc3OCC[NH+](C)C)c2)c1	ZINC000028474151	563065816	/nfs/dbraw/zinc/06/58/16/563065816.db2.gz	UJANORWICPKZMM-ACCUITESSA-N	2	0	486.656	5.747	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3ccc(C[NH+](C)C)cc3)c2)c1	ZINC000028521169	563066310	/nfs/dbraw/zinc/06/63/10/563066310.db2.gz	VJKVQZXEVCCJSZ-ACCUITESSA-N	2	0	456.630	5.869	1	30		JKEFRP
CCN(CC)C(=O)c1ccc(/C(=[NH+]/c2ccccc2)N2CC[NH+](CCc3cccs3)CC2)cc1	ZINC000029466932	563104244	/nfs/dbraw/zinc/10/42/44/563104244.db2.gz	OWKANIJRHGBPCD-OHYPFYFLSA-N	2	0	474.674	5.169	1	30		JKEFRP
N#CCCCC[N@@H+](CCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)CC1CC1	ZINC000034643895	563114449	/nfs/dbraw/zinc/11/44/49/563114449.db2.gz	WQHUJEOBBVFEBT-UHFFFAOYSA-N	2	0	497.131	5.104	1	30		JKEFRP
N#Cc1cccc(-c2ccc([C@@H]([NH2+]Cc3nc4cc(F)c(Cl)cc4[nH]3)C3CC[NH2+]CC3)cc2)c1	ZINC000038157871	563132933	/nfs/dbraw/zinc/13/29/33/563132933.db2.gz	VYAXNDGTGFRSTP-HHHXNRCGSA-N	2	0	473.983	5.725	1	30		JKEFRP
CCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000043307696	563169457	/nfs/dbraw/zinc/16/94/57/563169457.db2.gz	DASQQWHJTJLXJK-RPBOFIJWSA-N	2	0	466.755	5.031	1	30		JKEFRP
CCCCCCC[NH+]=c1ccn(CCCCCCCn2ccc(=[NH+]CCCCCC)cc2)cc1	ZINC000043620445	563170800	/nfs/dbraw/zinc/17/08/00/563170800.db2.gz	XEHPQMLFPUVTRT-UHFFFAOYSA-N	2	0	466.758	7.292	1	30		JKEFRP
CCCCCCC[NH+]=c1ccn(CCCCCn2ccc(=[NH+]CCCCCCC)cc2)cc1	ZINC000043938644	563171444	/nfs/dbraw/zinc/17/14/44/563171444.db2.gz	VIVISKOFELACQU-UHFFFAOYSA-N	2	0	452.731	6.902	1	30		JKEFRP
CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OC[C@H]4CCC[NH2+]C4)cc23)[C@@H](CC)C1	ZINC000049626087	563203101	/nfs/dbraw/zinc/20/31/01/563203101.db2.gz	FBNJKUWIJLNSLX-HZFUHODCSA-N	2	0	493.780	7.254	1	30		JKEFRP
CCCCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH2+]CCCC[NH2+]CCCN1	ZINC000053297593	563205702	/nfs/dbraw/zinc/20/57/02/563205702.db2.gz	NKUXWPLJVSOWSO-HHHXNRCGSA-N	2	0	466.799	5.685	1	30		JKEFRP
CCCCCCCCCCCCCC[C@@H]([NH3+])C(=O)N(CC[N+](C)(C)C)OCc1ccccc1	ZINC000064573107	717132281	/nfs/dbraw/zinc/13/22/81/717132281.db2.gz	AARAKSWXYZSQQB-HHHXNRCGSA-N	2	0	462.743	6.072	1	30		JKEFRP
CCCCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)ccc1C[N+](C)(C)C	ZINC000072106501	717133535	/nfs/dbraw/zinc/13/35/35/717133535.db2.gz	DYIITZQBSVDEMK-UHFFFAOYSA-N	2	0	462.807	7.959	1	30		JKEFRP
C[NH+](C)CCCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCCC[NH+](C)C)cc3)C2=O)cc1	ZINC000017197020	563013716	/nfs/dbraw/zinc/01/37/16/563013716.db2.gz	GLNLAJVNRGWNEM-GEECTANVSA-N	2	0	476.661	5.568	1	30		JKEFRP
C[NH+](C)CCC/[NH+]=C1\C[C@H](c2ccccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O	ZINC000027083451	563039101	/nfs/dbraw/zinc/03/91/01/563039101.db2.gz	OYABROKXSDYMPR-MMJNIYDCSA-N	2	0	458.389	5.016	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(N3CC[NH2+]CC3)c(/C=C/C(=O)c3cccc(NCC[NH+](C)C)c3)c2)c1	ZINC000028476570	563066000	/nfs/dbraw/zinc/06/60/00/563066000.db2.gz	OREDZRAWJQALIZ-PKNBQFBNSA-N	2	0	482.672	5.250	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3cccc(C[NH+](C)C)c3)c2)c1	ZINC000028476216	563066002	/nfs/dbraw/zinc/06/60/02/563066002.db2.gz	XWQVWVJLTQJJOI-ZRDIBKRKSA-N	2	0	456.630	5.869	1	30		JKEFRP
C[NH+](C)CCCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCC[NH+](C)C)cc3)C2=O)cc1	ZINC000029128204	563096120	/nfs/dbraw/zinc/09/61/20/563096120.db2.gz	AKERQZTUCNLYPR-CDTUYSNOSA-N	2	0	462.634	5.178	1	30		JKEFRP
CCCCCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000043308024	563169470	/nfs/dbraw/zinc/16/94/70/563169470.db2.gz	TWUYFJVHROCHBJ-UIOOFZCWSA-N	2	0	480.782	5.421	1	30		JKEFRP
CCCCCCCCCCCCCCCCS(=O)(=O)N(CCC[NH3+])CCCC[NH2+]CCC[NH3+]	ZINC000043543974	563170316	/nfs/dbraw/zinc/17/03/16/563170316.db2.gz	QQOLIBWLEBZQAT-UHFFFAOYSA-N	3	0	490.843	5.167	1	30		JKEFRP
CCCCCCCCNC(=O)OC(CC1CC[N+]2(CCCC2)CC1)CC1CC[N+]2(CCCC2)CC1	ZINC000043569822	563170546	/nfs/dbraw/zinc/17/05/46/563170546.db2.gz	QJIWQLZSWRLLOR-UHFFFAOYSA-O	2	0	491.805	6.263	1	30		JKEFRP
CCCCCCCC[NH+]=c1ccn(CCCCCCn2ccc(=[NH+]CCCCCCCC)cc2)cc1	ZINC000043706633	563171050	/nfs/dbraw/zinc/17/10/50/563171050.db2.gz	PHWZFRGPWJRUHR-UHFFFAOYSA-N	2	0	494.812	8.073	1	30		JKEFRP
CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[N@H+](C)CCCC[NH+](C)CCCN1	ZINC000044406090	563172619	/nfs/dbraw/zinc/17/26/19/563172619.db2.gz	YCWNIHIHFQDYID-MHZLTWQESA-N	2	0	466.799	5.590	1	30		JKEFRP
C=CCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCC=C)cc2)cc1	ZINC000045350075	563191663	/nfs/dbraw/zinc/19/16/63/563191663.db2.gz	CTUKLFACCNQCDR-UHFFFAOYSA-N	2	0	462.766	7.880	1	30		JKEFRP
COC(=O)C[C@@H]1c2ccccc2[NH+]=C(Nc2ccc(-c3ccccc3)cc2)N1CCCCC[NH3+]	ZINC000049933040	563204689	/nfs/dbraw/zinc/20/46/89/563204689.db2.gz	BZIVJYCHNPZJHO-AREMUKBSSA-N	2	0	456.590	5.502	1	30		JKEFRP
C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@H]6C[C@@H]([NH2+]C)[C@H](O)C[C@H]6[C@@H]5[C@]4(C)[NH2+]3)=CC(C)=C2C1	ZINC000085550022	560071883	/nfs/dbraw/zinc/07/18/83/560071883.db2.gz	GZXQUDBDJKYEFD-DOSRUGLXSA-N	2	0	478.765	6.157	1	30	biogenic,in-vitro	JKEFRP
CC[N+](C)(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C[N+](C)(CC)CC)cc1	ZINC000005809201	562934907	/nfs/dbraw/zinc/93/49/07/562934907.db2.gz	OEZAPMIMKWUVIV-FLFKKZLDSA-N	2	0	470.742	5.876	1	30		JKEFRP
CC[NH+](CC)[C@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@H](C)[NH+](CC)CC)sc3cc2s1	ZINC000027109663	563040598	/nfs/dbraw/zinc/04/05/98/563040598.db2.gz	UJEIWWDEUKJVOH-OKILXGFUSA-N	2	0	476.672	5.543	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3cccc(OCC[NH+](C)C)c3)c2)c1	ZINC000028474903	563065809	/nfs/dbraw/zinc/06/58/09/563065809.db2.gz	MRFPUYSUHJGCDH-ZRDIBKRKSA-N	2	0	486.656	5.747	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(N3CC[NH2+]CC3)c(/C=C/C(=O)c3ccc(NCC[NH+](C)C)cc3)c2)c1	ZINC000040422897	563142053	/nfs/dbraw/zinc/14/20/53/563142053.db2.gz	OJAOFXSJYCRICP-XYOKQWHBSA-N	2	0	482.672	5.250	1	30		JKEFRP
CCCCCCC[NH2+]CCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1	ZINC000043059805	563165617	/nfs/dbraw/zinc/16/56/17/563165617.db2.gz	PXFWCGNWAXZVFY-UHFFFAOYSA-N	2	0	460.110	5.258	1	30		JKEFRP
CCCCCCC[NH+]=c1ccn(CCCCCCCCCn2ccc(=[NH+]CCCCCC)cc2)cc1	ZINC000043706533	563171045	/nfs/dbraw/zinc/17/10/45/563171045.db2.gz	FLALUPKVNQXYOY-UHFFFAOYSA-N	2	0	494.812	8.073	1	30		JKEFRP
CCCCCCC[NH+]=c1ccn(CCCCCCCCn2ccc(=[NH+]CCCCCCC)cc2)cc1	ZINC000044280674	563172106	/nfs/dbraw/zinc/17/21/06/563172106.db2.gz	LPXZTFWXTPDOJJ-UHFFFAOYSA-N	2	0	494.812	8.073	1	30		JKEFRP
CCCCCCCCCCC[C@H]1CC(=O)NCCC[N@H+](C)CCCC[NH+](C)CCC[NH+]1C	ZINC000044405936	563172565	/nfs/dbraw/zinc/17/25/65/563172565.db2.gz	HQMOQVLQJSZUTH-SANMLTNESA-N	3	0	452.772	5.152	1	30		JKEFRP
CCCCCCCCCCC[C@@H]1CC(=O)NCCC[N@H+](C)CCCC[NH+](C)CCC[NH+]1C	ZINC000044405932	563172594	/nfs/dbraw/zinc/17/25/94/563172594.db2.gz	HQMOQVLQJSZUTH-AREMUKBSSA-N	3	0	452.772	5.152	1	30		JKEFRP
CC[NH+](CC)CCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@H+](C)Cc3ccccc3)cc1)C2	ZINC000045358026	563192681	/nfs/dbraw/zinc/19/26/81/563192681.db2.gz	WXNORWJOEPIWAI-TURZUDJPSA-N	2	0	468.641	5.862	1	30		JKEFRP
CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](CNC(=[NH2+])NC)C[C@@]34CC[C@H](C[NH2+]C)C4)s2)s1	ZINC000085592340	560065837	/nfs/dbraw/zinc/06/58/37/560065837.db2.gz	LYRQATBNALYNJY-LAKDJGHHSA-N	2	0	496.746	5.197	1	30	biogenic,in-vitro	JKEFRP
C#CC[N@@H+](CCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2ccc(O)cc2C1	ZINC000013438641	562962679	/nfs/dbraw/zinc/96/26/79/562962679.db2.gz	PIHOPECZMJBZBU-QHCPKHFHSA-N	2	0	486.487	5.094	1	30		JKEFRP
C=CCNc1nc(NCC2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1	ZINC000013650772	562981600	/nfs/dbraw/zinc/98/16/00/562981600.db2.gz	YMQYNTHNGWIRKL-UHFFFAOYSA-N	2	0	495.675	5.080	1	30		JKEFRP
CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH2+]CCCCC[NH2+]CCCN1	ZINC000014141381	563005563	/nfs/dbraw/zinc/00/55/63/563005563.db2.gz	CHBXVQCQGXITBR-AREMUKBSSA-N	2	0	452.772	5.295	1	30		JKEFRP
CC[NH+](CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c(C)c2s1	ZINC000027186751	563040861	/nfs/dbraw/zinc/04/08/61/563040861.db2.gz	GTVOATVMZWAJJA-UHFFFAOYSA-N	2	0	462.645	5.074	1	30		JKEFRP
COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCC[NH+](C)C)c(C[NH+](C)C)c1	ZINC000028474736	563065782	/nfs/dbraw/zinc/06/57/82/563065782.db2.gz	AIKMJPHOCJCUMZ-XYOKQWHBSA-N	2	0	486.656	5.877	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3ccccc3NCC[NH+](C)C)c2)c1	ZINC000028477236	563066050	/nfs/dbraw/zinc/06/60/50/563066050.db2.gz	CXAVLBRMJLMSDA-ACCUITESSA-N	2	0	485.672	5.780	1	30		JKEFRP
CCCCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000043307698	563169376	/nfs/dbraw/zinc/16/93/76/563169376.db2.gz	DASQQWHJTJLXJK-DQEYMECFSA-N	2	0	466.755	5.031	1	30		JKEFRP
CCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000043308022	563169520	/nfs/dbraw/zinc/16/95/20/563169520.db2.gz	TWUYFJVHROCHBJ-FTJBHMTQSA-N	2	0	480.782	5.421	1	30		JKEFRP
CC[NH+](CC)CCCOc1ccc2c(c1)C/C(=C\c1ccc(C[N@H+](C)Cc3ccccc3)cc1)C2=O	ZINC000045355701	563192304	/nfs/dbraw/zinc/19/23/04/563192304.db2.gz	XWFKKILSJAOZHO-ZTKZIYFRSA-N	2	0	482.668	6.252	1	30		JKEFRP
CC[NH+](CC)CCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@H+](C)Cc3ccccc3)cc1)C2	ZINC000045357055	563192479	/nfs/dbraw/zinc/19/24/79/563192479.db2.gz	RZMDKGRCDDUXCM-MWAVMZGNSA-N	2	0	496.695	6.642	1	30		JKEFRP
CCCCCCCCCCCCCC[C@H]([NH3+])C(=O)N(CC[N+](C)(C)C)OCc1ccccc1	ZINC000064573105	717132706	/nfs/dbraw/zinc/13/27/06/717132706.db2.gz	AARAKSWXYZSQQB-MHZLTWQESA-N	2	0	462.743	6.072	1	30		JKEFRP
CC[NH+](CC)CC(=O)Nc1nc2c(s1)c(C)c1sc(NC(=O)C[NH+](CC)CC)nc1c2Cl	ZINC000027179625	563040745	/nfs/dbraw/zinc/04/07/45/563040745.db2.gz	PLFIGTLGIDVDNZ-UHFFFAOYSA-N	2	0	497.090	5.727	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3ccccc3C[NH+](C)C)c2)c1	ZINC000028466463	563065024	/nfs/dbraw/zinc/06/50/24/563065024.db2.gz	HUSFTOFEGDSQBB-ACCUITESSA-N	2	0	456.630	5.869	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3cccc(NCC[NH+](C)C)c3)c2)c1	ZINC000028474927	563065852	/nfs/dbraw/zinc/06/58/52/563065852.db2.gz	HPYATVSQEZULEX-ZRDIBKRKSA-N	2	0	485.672	5.780	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3ccc(OCC[NH+](C)C)cc3)c2)c1	ZINC000028475490	563065916	/nfs/dbraw/zinc/06/59/16/563065916.db2.gz	YSHKBONEMAVUJK-UKTHLTGXSA-N	2	0	486.656	5.747	1	30		JKEFRP
C=CC[N+](C)(C)Cc1c2ccccc2n2c1Cn1c3ccccc3c(C[N+](C)(C)CC=C)c1C2	ZINC000036079954	563121942	/nfs/dbraw/zinc/12/19/42/563121942.db2.gz	ORKNVPSCDPJCEW-UHFFFAOYSA-N	2	0	454.662	5.531	1	30		JKEFRP
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](N)[C@@H]([NH3+])C[C@@]34C)[C@@H]2C1	ZINC000042852109	563162875	/nfs/dbraw/zinc/16/28/75/563162875.db2.gz	DOUBNMRZSZRETR-CVIIYDQSSA-N	2	0	498.752	5.405	1	30		JKEFRP
CCCCCCCCCCCCCCCC(=O)N(CCCC[NH+](C)C)CCCC[NH+](C)C	ZINC000044386247	563172316	/nfs/dbraw/zinc/17/23/16/563172316.db2.gz	VEHJXNZJUVYBQN-UHFFFAOYSA-N	2	0	453.800	6.980	1	30		JKEFRP
CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[N@H+](C)CCCC[NH+](C)CCCN1	ZINC000044406087	563172606	/nfs/dbraw/zinc/17/26/06/563172606.db2.gz	YCWNIHIHFQDYID-HHHXNRCGSA-N	2	0	466.799	5.590	1	30		JKEFRP
C1#Cc2ccc[n+](c2)CCCCCCCCCCC[n+]2cccc(c2)C#CCCCCCCCC1	ZINC000045357615	563192595	/nfs/dbraw/zinc/19/25/95/563192595.db2.gz	XPSMUJLFWPJMFO-UHFFFAOYSA-N	2	0	470.745	7.310	1	30		JKEFRP
CC[NH+](CC)CCCCOc1ccc2c(c1)C/C(=C\c1ccc(C[N@H+](C)Cc3ccccc3)cc1)C2=O	ZINC000045367345	563193243	/nfs/dbraw/zinc/19/32/43/563193243.db2.gz	ONIWMBSARCTFME-MWAVMZGNSA-N	2	0	496.695	6.642	1	30		JKEFRP
CC[NH+](CC)CCOc1ccc2c(c1)C/C(=C\c1ccc(C[N@H+](C)Cc3ccccc3)cc1)C2=O	ZINC000045392090	563195146	/nfs/dbraw/zinc/19/51/46/563195146.db2.gz	KOYSVHXYWHCRDJ-TURZUDJPSA-N	2	0	468.641	5.862	1	30		JKEFRP
CCCCCCCCCCCCCCC[C@H]1CC(=O)NCCC[NH2+]CCCC[NH2+]CCCN1	ZINC000053297596	291579349	/nfs/dbraw/zinc/57/93/49/291579349.db2.gz	NKUXWPLJVSOWSO-MHZLTWQESA-N	2	0	466.799	5.685	1	30	biogenic,in-vitro	JKEFRP
Fc1ccc(C[N@H+](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC[NH2+]CC2)cc1	ZINC000013437288	562962502	/nfs/dbraw/zinc/96/25/02/562962502.db2.gz	BYKVRDYRZVKOEH-UHFFFAOYSA-N	2	0	462.453	6.050	1	30		JKEFRP
C[NH+](C)CCC/[NH+]=C1\C[C@@H](c2ccccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O	ZINC000027083445	563039071	/nfs/dbraw/zinc/03/90/71/563039071.db2.gz	OYABROKXSDYMPR-BJADGWIFSA-N	2	0	458.389	5.016	1	30		JKEFRP
Cc1cc(C)cc(-c2ccc(N(C)CC[NH+](C)C)c(/C=C/C(=O)c3cccc(NCC[NH+](C)C)c3)c2)c1	ZINC000028471221	563065436	/nfs/dbraw/zinc/06/54/36/563065436.db2.gz	LBBMGNPSCPVNTC-WYMLVPIESA-N	2	0	498.715	5.838	1	30		JKEFRP
C[NH+](C)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccc(C#CCC[NH+]2CCCCC2)cc1	ZINC000028892840	563085325	/nfs/dbraw/zinc/08/53/25/563085325.db2.gz	NWZFUZDRGJBHRH-AREMUKBSSA-N	2	0	458.568	6.005	1	30		JKEFRP
N#Cc1cccc(-c2ccc([C@H]([NH2+]Cc3nc4cc(F)c(Cl)cc4[nH]3)C3CC[NH2+]CC3)cc2)c1	ZINC000038157870	563132906	/nfs/dbraw/zinc/13/29/06/563132906.db2.gz	VYAXNDGTGFRSTP-MHZLTWQESA-N	2	0	473.983	5.725	1	30		JKEFRP
CCCCCCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000043307786	563169481	/nfs/dbraw/zinc/16/94/81/563169481.db2.gz	AKSLSIIINOSPKU-SVBPBHIXSA-N	2	0	494.809	5.811	1	30		JKEFRP
CCCCCCCCCCCCCCC(COC(=O)C[N+](C)(C)C)COC(=O)C[N+](C)(C)C	ZINC000043481871	563170108	/nfs/dbraw/zinc/17/01/08/563170108.db2.gz	IIXJXYCNUKGNPI-UHFFFAOYSA-N	2	0	472.755	5.193	1	30		JKEFRP
C=CC[NH2+][C@@H](CCCCC)c1ccc(OCCOc2ccc([C@H](CCCCC)[NH2+]CC=C)cc2)cc1	ZINC000045231243	563181334	/nfs/dbraw/zinc/18/13/34/563181334.db2.gz	XYNBDKDDJHLBEN-ACHIHNKUSA-N	2	0	492.748	7.938	1	30		JKEFRP
C1#Cc2ccc[n+](c2)CCCCCCCCCC[n+]2cccc(c2)C#CCCCCCCCC1	ZINC000045387569	563194751	/nfs/dbraw/zinc/19/47/51/563194751.db2.gz	PHRZRLAAFFOJOS-UHFFFAOYSA-N	2	0	456.718	6.920	1	30		JKEFRP
COC(=O)C[C@H]1c2ccccc2[NH+]=C(Nc2ccc(-c3ccccc3)cc2)N1CCCCC[NH3+]	ZINC000049933041	563204685	/nfs/dbraw/zinc/20/46/85/563204685.db2.gz	BZIVJYCHNPZJHO-SANMLTNESA-N	2	0	456.590	5.502	1	30		JKEFRP
C[NH+](C)CCCOc1ccc(/C=C2/CCC/C(=C/c3ccc(OCCC[NH+](C)C)cc3)C2=O)cc1	ZINC000005722250	562934568	/nfs/dbraw/zinc/93/45/68/562934568.db2.gz	GLNLAJVNRGWNEM-VDUNRZOZSA-N	2	0	476.661	5.568	1	30		JKEFRP
C#CC[N@@H+](CCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)[C@@H]1CCc2ccc(O)cc2C1	ZINC000013438638	562962683	/nfs/dbraw/zinc/96/26/83/562962683.db2.gz	PIHOPECZMJBZBU-HSZRJFAPSA-N	2	0	486.487	5.094	1	30		JKEFRP
CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[NH2+]CCCCC[NH2+]CCCN1	ZINC000014141383	563005554	/nfs/dbraw/zinc/00/55/54/563005554.db2.gz	CHBXVQCQGXITBR-SANMLTNESA-N	2	0	452.772	5.295	1	30		JKEFRP
C[NH+](C)CCC/[NH+]=C1\C[C@@H](c2cccc3ccccc32)Cc2c1c(=O)c1cc(Cl)ccc1n2O	ZINC000027098012	563039836	/nfs/dbraw/zinc/03/98/36/563039836.db2.gz	GDJSTMKMUDMDQP-NHKAQBEXSA-N	2	0	474.004	5.516	1	30		JKEFRP
CC[NH+](CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c(Cl)c2s1	ZINC000027186744	563040849	/nfs/dbraw/zinc/04/08/49/563040849.db2.gz	PBZXFOCJSXLPFU-UHFFFAOYSA-N	2	0	483.063	5.419	1	30		JKEFRP
CC(C)NC(=[NH2+])c1ccc(NC(=O)c2sc3cc(C(=[NH2+])NC(C)C)ccc3c2Cl)cc1	ZINC000028471637	563065435	/nfs/dbraw/zinc/06/54/35/563065435.db2.gz	MBHOKYKHQMJQOC-UHFFFAOYSA-N	2	0	456.015	5.034	1	30		JKEFRP
C[NH2+]Cc1cc(C#CCCN2CCC[N@@H+](C(C)C)CC2)ccc1Oc1ccc(SC)cc1	ZINC000028825168	563082182	/nfs/dbraw/zinc/08/21/82/563082182.db2.gz	MKSDMOQTAOJLSE-UHFFFAOYSA-N	2	0	451.680	5.078	1	30		JKEFRP
CCCCCCCCCCCCCCCCS(=O)(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000036185365	563123975	/nfs/dbraw/zinc/12/39/75/563123975.db2.gz	WXJKHYHSCXNLGP-UHFFFAOYSA-N	3	0	490.843	5.085	1	30		JKEFRP
[NH2+]=C(CCCCCCCCCCCCC(=[NH2+])NOC(=O)c1ccccc1)NOC(=O)c1ccccc1	ZINC000040934091	563157185	/nfs/dbraw/zinc/15/71/85/563157185.db2.gz	OIBLORYNYXLOQH-UHFFFAOYSA-N	2	0	494.636	6.136	1	30		JKEFRP
CCCCCCCCC(=O)OC(CC1CC[N+]2(CCCC2)CC1)CC1CC[N+]2(CCCC2)CC1	ZINC000043574650	563170580	/nfs/dbraw/zinc/17/05/80/563170580.db2.gz	VUHKNHCAUCEHQR-UHFFFAOYSA-N	2	0	476.790	6.470	1	30		JKEFRP
CCCCCCC[NH+]=c1ccn(CCCCCCn2ccc(=[NH+]CCCCCCC)cc2)cc1	ZINC000043676850	563170872	/nfs/dbraw/zinc/17/08/72/563170872.db2.gz	CJEDNHZJPPZQBE-UHFFFAOYSA-N	2	0	466.758	7.292	1	30		JKEFRP
C=CC[NH2+][C@H](CCCCC)c1ccc(OCCOc2ccc([C@@H](CCCCC)[NH2+]CC=C)cc2)cc1	ZINC000045231239	563181381	/nfs/dbraw/zinc/18/13/81/563181381.db2.gz	XYNBDKDDJHLBEN-ROJLCIKYSA-N	2	0	492.748	7.938	1	30		JKEFRP
C=CC[NH2+][C@H](CCCCC)c1ccc(OCCOc2ccc([C@H](CCCCC)[NH2+]CC=C)cc2)cc1	ZINC000045231236	563181385	/nfs/dbraw/zinc/18/13/85/563181385.db2.gz	XYNBDKDDJHLBEN-MEKGRNQZSA-N	2	0	492.748	7.938	1	30		JKEFRP
CC[NH+](CC)CCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@H+](C)Cc3ccccc3)cc1)C2	ZINC000045358028	563192694	/nfs/dbraw/zinc/19/26/94/563192694.db2.gz	GQLKHPYCDIKTKU-ZTKZIYFRSA-N	2	0	482.668	6.252	1	30		JKEFRP