smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)[O-])C[C@@H](CC[C@H]2C)[C@@]31CN(C(=[NH2+])NCC[NH2+]C)C=C[C@@H]1C[NH2+]C	ZINC000103524745	291455748	/nfs/dbraw/zinc/45/57/48/291455748.db2.gz	CBVLZMBEPOKKIC-XOSCCJLZSA-N	2	0	489.661	1.370	1	0	biogenic,in-vitro	JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)[C@H](C)[NH3+])CC2)CC1	ZINC000013439991	562962864	/nfs/dbraw/zinc/96/28/64/562962864.db2.gz	TZRQYFZALCUOSB-AWEZNQCLSA-N	2	0	451.999	1.711	1	0		JDAFRP
[NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)c1nccs1	ZINC000013491425	562969471	/nfs/dbraw/zinc/96/94/71/562969471.db2.gz	FMWCHLNJNPJODN-QYZOEREBSA-N	2	0	457.600	1.501	1	0		JDAFRP
NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCC[NH3+])c2=O)cc1	ZINC000013527059	562971678	/nfs/dbraw/zinc/97/16/78/562971678.db2.gz	GNRDXVUGTIYDJV-UHFFFAOYSA-N	2	0	467.961	1.925	1	0		JDAFRP
NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCC[NH3+])c2=O)cc1	ZINC000013527048	562971704	/nfs/dbraw/zinc/97/17/04/562971704.db2.gz	NLMOARPMHXZPTI-UHFFFAOYSA-N	2	0	453.934	1.535	1	0		JDAFRP
[NH3+]CC(=O)N1C[C@@H](C[NH3+])C[C@@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ncccc2c1	ZINC000027418893	563043673	/nfs/dbraw/zinc/04/36/73/563043673.db2.gz	DHRRGZFNINGIKE-CTUHWIOQSA-N	2	0	488.592	1.425	1	0		JDAFRP
COC(=O)CCSn1cc(C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)OC)c2ccccc21	ZINC000029394239	563101911	/nfs/dbraw/zinc/10/19/11/563101911.db2.gz	AJVVWLNOIZJJRT-ZWKOTPCHSA-N	2	0	464.588	1.357	1	0		JDAFRP
[NH3+]CCC[NH2+]CCCC[NH2+]CCCNCCC[NH2+]CCCNC(=O)Cc1c[nH]c2ccccc12	ZINC000031495428	563108142	/nfs/dbraw/zinc/10/81/42/563108142.db2.gz	GLXFSJQOTUZJGT-UHFFFAOYSA-N	4	0	473.710	1.484	1	0		JDAFRP
CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(O[C@H]2CCN(C(N)=[NH2+])C2)cc1	ZINC000034689180	563114628	/nfs/dbraw/zinc/11/46/28/563114628.db2.gz	FKIDKZHGPZRWGT-FCHUYYIVSA-N	2	0	480.569	1.968	1	0		JDAFRP
O=C([C@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1	ZINC000036414379	563130156	/nfs/dbraw/zinc/13/01/56/563130156.db2.gz	WIEBFBXOXFEDFT-UIOOFZCWSA-N	2	0	498.668	1.828	1	0		JDAFRP
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1cnc(C2CCCCC2)[nH]1)C(=O)NCc1ccccc1	ZINC000045320713	563188100	/nfs/dbraw/zinc/18/81/00/563188100.db2.gz	SETQTLHNCBPQEJ-SFTDATJTSA-N	2	0	482.633	1.392	1	0		JDAFRP
CNC(=[NH2+])NC[C@H](CC[NH2+]C[C@H](C)O)CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O	ZINC000085628389	560068601	/nfs/dbraw/zinc/06/86/01/560068601.db2.gz	QQTWHLWPFZGPQA-AGOPTVSRSA-N	2	0	496.649	1.517	1	0	biogenic,in-vitro	JDAFRP
Cc1cn(Cc2cccc(C3=[NH+]CCCN3)c2)c(=O)n(Cc2cccc(C3=[NH+]CCCN3)c2)c1=O	ZINC000001654993	562922608	/nfs/dbraw/zinc/92/26/08/562922608.db2.gz	HSSMWLJCHDZAAM-UHFFFAOYSA-N	2	0	470.577	1.895	1	0		JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CC[NH+](C[C@H](O)C[NH3+])CC2)CC1	ZINC000013439966	562962888	/nfs/dbraw/zinc/96/28/88/562962888.db2.gz	PNAYGRSQMBUGLN-QGZVFWFLSA-N	3	0	454.015	1.157	1	0		JDAFRP
C[n+]1cccc(C[C@@H](NC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)C(N)=O)c1	ZINC000013474336	562966764	/nfs/dbraw/zinc/96/67/64/562966764.db2.gz	MKGHCLGQYVHGDO-OAQYLSRUSA-O	2	0	455.542	1.625	1	0		JDAFRP
C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)C2CC[NH2+]CC2)cc1	ZINC000027194531	563041172	/nfs/dbraw/zinc/04/11/72/563041172.db2.gz	FSCRNHORKPOZOC-OAHLLOKOSA-N	2	0	465.558	1.908	1	0		JDAFRP
CCCC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000028477544	563066082	/nfs/dbraw/zinc/06/60/82/563066082.db2.gz	VMBPJXMFEKEGMM-RPWUZVMVSA-N	3	0	475.678	1.787	1	0		JDAFRP
NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC[C@@H]1CCCC[NH2+]1	ZINC000029392663	563101886	/nfs/dbraw/zinc/10/18/86/563101886.db2.gz	RBLORZYHEVXEOV-VXKWHMMOSA-N	2	0	464.614	1.825	1	0		JDAFRP
COC(=O)CCSn1cc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)OC)c2ccccc21	ZINC000029394242	563101974	/nfs/dbraw/zinc/10/19/74/563101974.db2.gz	AJVVWLNOIZJJRT-ROUUACIJSA-N	2	0	464.588	1.357	1	0		JDAFRP
C[NH2+][C@@H](C)C(=O)N[C@H]1C[NH2+]CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	ZINC000040863046	563150509	/nfs/dbraw/zinc/15/05/09/563150509.db2.gz	KMHMGJITTBRABL-AWDZXFJFSA-N	2	0	477.609	1.338	1	0		JDAFRP
CC(C)(Cc1ccc(NC(=O)CCCNC(N)=[NH2+])cc1)[NH2+]C[C@@H](O)c1cc(O)cc2c1OCC(=O)N2	ZINC000045245189	563181654	/nfs/dbraw/zinc/18/16/54/563181654.db2.gz	QHULJWORIMDFMN-HXUWFJFHSA-N	2	0	498.584	1.569	1	0		JDAFRP
CC(C)(Cc1ccc(NC(=O)CCCNC(N)=[NH2+])cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2	ZINC000045298734	563185189	/nfs/dbraw/zinc/18/51/89/563185189.db2.gz	KRTHJCYGNSJFOY-LJQANCHMSA-N	2	0	498.584	1.569	1	0		JDAFRP
NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[NH2+]CC2)c1	ZINC000013765409	581097308	/nfs/dbraw/zinc/09/73/08/581097308.db2.gz	ZVDMTWWOKZXJOE-JOCHJYFZSA-N	2	0	465.579	1.445	1	0		JDAFRP
NC(=[NH2+])c1cccc([C@@H]2C[N@@H+](Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(N)=O)c1	ZINC000001903118	562924065	/nfs/dbraw/zinc/92/40/65/562924065.db2.gz	XXSUCSCMAHVAOP-FCHUYYIVSA-N	2	0	477.590	1.986	1	0		JDAFRP
Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)NCCCCNC(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C	ZINC000003816586	562928986	/nfs/dbraw/zinc/92/89/86/562928986.db2.gz	XNDDFGCHFYFKSW-ZEQRLZLVSA-N	2	0	470.614	1.784	1	0		JDAFRP
CCOC(=O)C1(COc2ccc3c(c2)CN(C(N)=[NH2+])CC3)CCN(c2cc[n+](C)cc2)CC1	ZINC000013644393	562980616	/nfs/dbraw/zinc/98/06/16/562980616.db2.gz	XGNBNBDHZZUPBU-UHFFFAOYSA-N	2	0	452.579	1.991	1	0		JDAFRP
CC(C)CCNC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](CO)NC(=O)CCCCCCCCCC[NH3+]	ZINC000013761915	562990335	/nfs/dbraw/zinc/99/03/35/562990335.db2.gz	QJVNRLYXNNNSHE-FGZHOGPDSA-N	2	0	485.714	1.709	1	0		JDAFRP
[NH3+]CC(=O)N1C[C@@H]([NH3+])C[C@@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1	ZINC000027420683	563043746	/nfs/dbraw/zinc/04/37/46/563043746.db2.gz	BAQYEKCKARQNPL-WWPVKYPJSA-N	2	0	474.565	1.178	1	0		JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC[C@@H](O)C[NH+]1CCC(C[NH+]2CCC([NH3+])CC2)CC1	ZINC000028087327	563055494	/nfs/dbraw/zinc/05/54/94/563055494.db2.gz	OBUSLIOIEHVVHC-QGZVFWFLSA-N	3	0	454.015	1.157	1	0		JDAFRP
[NH3+]CC[C@@H](NC(=O)c1ccc(-c2cccc(NC(=O)c3ccccn3)c2)o1)C(=O)N1CC[NH2+]CC1	ZINC000028391727	563063573	/nfs/dbraw/zinc/06/35/73/563063573.db2.gz	OGYNAVSIHRYUOX-HXUWFJFHSA-N	2	0	476.537	1.473	1	0		JDAFRP
Cc1cc(O)cc(C)c1C[C@@H]([NH3+])C(=O)NCCCCNC(=O)[C@H]([NH3+])Cc1c(C)cc(O)cc1C	ZINC000028894678	563085584	/nfs/dbraw/zinc/08/55/84/563085584.db2.gz	XNDDFGCHFYFKSW-DNQXCXABSA-N	2	0	470.614	1.784	1	0		JDAFRP
CC1(C)NC(=[NH2+])NC(=N)N1OCc1cc(Cl)c(Cl)cc1CON1C(=N)NC(=[NH2+])NC1(C)C	ZINC000034176701	563112413	/nfs/dbraw/zinc/11/24/13/563112413.db2.gz	UUTWXLWFIGRLBG-UHFFFAOYSA-N	2	0	485.380	1.638	1	0		JDAFRP
CC1(C)NC(=[NH2+])NC(=N)N1OCc1cc(Cl)c(CON2C(=N)NC(=[NH2+])NC2(C)C)cc1Cl	ZINC000036413805	563130057	/nfs/dbraw/zinc/13/00/57/563130057.db2.gz	UVLDZQLQQMYYFF-UHFFFAOYSA-N	2	0	485.380	1.219	1	0		JDAFRP
C[NH2+][C@@H](C)C(=O)N[C@H]1C[N@H+](C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	ZINC000040862896	563150405	/nfs/dbraw/zinc/15/04/05/563150405.db2.gz	LTSMFEKJLOPVQW-UQAQOTMJSA-N	2	0	491.636	1.680	1	0		JDAFRP
CC[NH2+][C@@H]1CN(c2nc(N3CCO[C@H]([NH2+]CC)C3)nc(N3CCCc4ccccc43)n2)CCO1	ZINC000058511670	563206832	/nfs/dbraw/zinc/20/68/32/563206832.db2.gz	YLEBUHQPMSSAGS-SFTDATJTSA-N	2	0	468.606	1.500	1	0		JDAFRP
NC(=[NH2+])[C@H]1CN(CCCCCCCCCCN2C[C@@H](C(N)=[NH2+])C(=O)NC2=O)C(=O)NC1=O	ZINC000005940696	562935873	/nfs/dbraw/zinc/93/58/73/562935873.db2.gz	PFIHAPIECMJACH-OKILXGFUSA-N	2	0	450.544	1.996	1	0		JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)[C@@H](C)C[NH3+])CC2)CC1	ZINC000013439993	562962908	/nfs/dbraw/zinc/96/29/08/562962908.db2.gz	XKKCRENQKGZPBL-HNNXBMFYSA-N	2	0	466.026	1.958	1	0		JDAFRP
NC(=[NH2+])NCCC[C@H]([NH2+]Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000013440170	562963011	/nfs/dbraw/zinc/96/30/11/562963011.db2.gz	WJDGOUONVAEKJN-GOTSBHOMSA-N	2	0	488.596	1.583	1	0		JDAFRP
C[NH+](C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCC[NH+](C)C	ZINC000013660834	562982174	/nfs/dbraw/zinc/98/21/74/562982174.db2.gz	UCJAHPUINLDZFR-UHFFFAOYSA-N	2	0	455.531	1.828	3	0		JDAFRP
CC(C)CCNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)CCCCCCCCCC[NH3+]	ZINC000013741389	562987020	/nfs/dbraw/zinc/98/70/20/562987020.db2.gz	QJVNRLYXNNNSHE-VXKWHMMOSA-N	2	0	485.714	1.709	1	0		JDAFRP
CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(O[C@H]2CCN(C(N)=[NH2+])C2)cc1	ZINC000013782210	562992404	/nfs/dbraw/zinc/99/24/04/562992404.db2.gz	FKIDKZHGPZRWGT-VXKWHMMOSA-N	2	0	480.569	1.968	1	0		JDAFRP
Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1CCN1CC[NH2+]CC1	ZINC000026383351	563026889	/nfs/dbraw/zinc/02/68/89/563026889.db2.gz	HQXCMADUTJNPBS-QFIPXVFZSA-N	2	0	451.546	1.730	1	0		JDAFRP
C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)C2CC[NH2+]CC2)cc1	ZINC000027194538	563041182	/nfs/dbraw/zinc/04/11/82/563041182.db2.gz	FSCRNHORKPOZOC-HNNXBMFYSA-N	2	0	465.558	1.908	1	0		JDAFRP
C[C@@H]([NH3+])C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccccc1	ZINC000027428214	563044076	/nfs/dbraw/zinc/04/40/76/563044076.db2.gz	XVGNAZNOVPHPDB-COPCDDAFSA-N	2	0	453.587	1.704	1	0		JDAFRP
C[NH+](C)CCCC(=O)Nc1cccc(-c2ccc(C(=O)N[C@H](CC[NH3+])C(=O)N3CC[NH2+]CC3)o2)c1	ZINC000028390245	563063481	/nfs/dbraw/zinc/06/34/81/563063481.db2.gz	BNRJHSYKXURCMV-HXUWFJFHSA-N	3	0	484.601	1.106	1	0		JDAFRP
[NH3+]CCCC[C@H]([NH3+])C(=O)CNN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	ZINC000028390186	563063503	/nfs/dbraw/zinc/06/35/03/563063503.db2.gz	HDXDVLLGSHXNBI-GMAHTHKFSA-N	2	0	451.571	1.942	1	0		JDAFRP
CC[NH+](CC)CCNc1nc(NCC[NH+](CC)CC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1	ZINC000028470241	563065349	/nfs/dbraw/zinc/06/53/49/563065349.db2.gz	UPBCNBXHLZMOQI-UHFFFAOYSA-N	2	0	479.655	1.770	1	0		JDAFRP
NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC[C@@H]1CCCC[NH2+]1	ZINC000029392660	563101871	/nfs/dbraw/zinc/10/18/71/563101871.db2.gz	RBLORZYHEVXEOV-FCHUYYIVSA-N	2	0	464.614	1.825	1	0		JDAFRP
CC1(C)NC(=[NH2+])NC(=N)N1OCc1cc2ccccc2cc1CON1C(=N)NC(=[NH2+])NC1(C)C	ZINC000045196414	563177950	/nfs/dbraw/zinc/17/79/50/563177950.db2.gz	QSNJLRCXABGKAF-UHFFFAOYSA-N	2	0	466.550	1.065	1	0		JDAFRP
CC(C)(Cc1ccc(NC(=O)CCCNC(N)=[NH2+])cc1)[NH2+]C[C@H](O)c1ccc(O)c2c1OCC(=O)N2	ZINC000045298732	563185209	/nfs/dbraw/zinc/18/52/09/563185209.db2.gz	KRTHJCYGNSJFOY-IBGZPJMESA-N	2	0	498.584	1.569	1	0		JDAFRP
NC(=[NH2+])[C@@H]1CN(CCCCCCCCCCN2C[C@@H](C(N)=[NH2+])C(=O)NC2=O)C(=O)NC1=O	ZINC000005940702	562935885	/nfs/dbraw/zinc/93/58/85/562935885.db2.gz	PFIHAPIECMJACH-KBPBESRZSA-N	2	0	450.544	1.996	1	0		JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)[C@H](C)C[NH3+])CC2)CC1	ZINC000013439995	562962952	/nfs/dbraw/zinc/96/29/52/562962952.db2.gz	XKKCRENQKGZPBL-OAHLLOKOSA-N	2	0	466.026	1.958	1	0		JDAFRP
CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000013606816	562978847	/nfs/dbraw/zinc/97/88/47/562978847.db2.gz	FILWWVCVDBQLCF-QHCPKHFHSA-N	3	0	458.651	1.810	1	0		JDAFRP
NC(=[NH2+])c1cccc(Oc2ccc(NC(=O)NCC(N)=O)c(Oc3cccc(C(N)=[NH2+])c3)n2)c1	ZINC000013797412	562993418	/nfs/dbraw/zinc/99/34/18/562993418.db2.gz	UIKDJAHXHVUPPY-UHFFFAOYSA-N	2	0	462.470	1.841	1	0		JDAFRP
[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)Cc1ccccc1	ZINC000013835272	563001295	/nfs/dbraw/zinc/00/12/95/563001295.db2.gz	SSDJYLQURYRCKF-VWLOTQADSA-N	3	0	483.657	1.477	1	0		JDAFRP
C[n+]1cccc(C[C@H](NC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)C(N)=O)c1	ZINC000026671043	563033288	/nfs/dbraw/zinc/03/32/88/563033288.db2.gz	MKGHCLGQYVHGDO-NRFANRHFSA-O	2	0	455.542	1.625	1	0		JDAFRP
CC[C@@H]1C[C@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)N2C(=O)[C@]([NH3+])(Cc3ccccc3)C[C@H](OC)[C@H]12	ZINC000026742947	563034728	/nfs/dbraw/zinc/03/47/28/563034728.db2.gz	STQIXRRUFSZYLF-ZQZSHKJZSA-N	2	0	477.609	1.941	1	0		JDAFRP
[NH3+]CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)c1nccs1	ZINC000027564626	563047103	/nfs/dbraw/zinc/04/71/03/563047103.db2.gz	OVLSTXFSQUTCEQ-AABGKKOBSA-N	2	0	471.627	1.891	1	0		JDAFRP
NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCC[C@@H](CCC2CC[NH2+]CC2)C1=O)C(=O)c1nccs1	ZINC000027858649	563052035	/nfs/dbraw/zinc/05/20/35/563052035.db2.gz	WXOQKHJVZGIOPQ-ZWKOTPCHSA-N	2	0	491.662	1.092	1	0		JDAFRP
CCN(CC)c1nc2c(nc(SCC(=O)NCCC[NH3+])n2CC[NH+](CC)CC)c(C)n1	ZINC000028639451	563072066	/nfs/dbraw/zinc/07/20/66/563072066.db2.gz	IGZJQSOEAAMARZ-UHFFFAOYSA-N	2	0	450.657	1.880	1	0		JDAFRP
C[N@@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[NH2+]C2	ZINC000028863562	563083548	/nfs/dbraw/zinc/08/35/48/563083548.db2.gz	DEJXGNZNGZIZTD-UHFFFAOYSA-N	2	0	455.509	1.552	1	0		JDAFRP
O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1	ZINC000029553217	563106471	/nfs/dbraw/zinc/10/64/71/563106471.db2.gz	WIEBFBXOXFEDFT-CLJLJLNGSA-N	2	0	498.668	1.828	1	0		JDAFRP
O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1	ZINC000029553220	563106484	/nfs/dbraw/zinc/10/64/84/563106484.db2.gz	WIEBFBXOXFEDFT-WMPKNSHKSA-N	2	0	498.668	1.828	1	0		JDAFRP
CC1(C)NC(=[NH2+])NC(=N)N1OCc1ccc2ccccc2c1CON1C(=N)NC(=[NH2+])NC1(C)C	ZINC000045192546	563176445	/nfs/dbraw/zinc/17/64/45/563176445.db2.gz	LINXHUIIMHZFBS-UHFFFAOYSA-N	2	0	466.550	1.485	1	0		JDAFRP
CC(C)(Cc1ccc(NC(=O)CCCNC(N)=[NH2+])cc1)[NH2+]C[C@H](O)c1cc(O)cc2c1OCC(=O)N2	ZINC000045245188	563181625	/nfs/dbraw/zinc/18/16/25/563181625.db2.gz	QHULJWORIMDFMN-FQEVSTJZSA-N	2	0	498.584	1.569	1	0		JDAFRP
Cc1ccc(CC(C[NH3+])(Cc2ccc(C)cc2)C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(N)=O)cc1	ZINC000045323471	563188905	/nfs/dbraw/zinc/18/89/05/563188905.db2.gz	IFLPGODKGHBLCV-QFIPXVFZSA-N	2	0	466.630	1.657	1	0		JDAFRP
C[NH2+]CCNC(=[NH2+])N1C=C[C@@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@]4(O)C[C@]32[C@@H](CC1)CCCCC4=O	ZINC000103524662	560051269	/nfs/dbraw/zinc/05/12/69/560051269.db2.gz	XHYNLKSMWHHRIX-YHGCVMHTSA-N	2	0	499.656	1.457	1	0	biogenic,in-vitro	JDAFRP
C[C@@H]1[NH2+][C@H](CC[C@H](O)CCCCCC[C@](O)(C[NH2+]C2(C)CC[NH2+]CC2)CC(=O)[O-])CC[C@H]1O	ZINC000085488096	560075858	/nfs/dbraw/zinc/07/58/58/560075858.db2.gz	LLMKBXOUZILNSV-VUTAGKHMSA-N	2	0	471.683	1.907	1	0	biogenic,in-vitro	JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CC[NH+](C[C@@H](O)C[NH3+])CC2)CC1	ZINC000013439964	562962892	/nfs/dbraw/zinc/96/28/92/562962892.db2.gz	PNAYGRSQMBUGLN-KRWDZBQOSA-N	3	0	454.015	1.157	1	0		JDAFRP
NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)OCCC2CCN(C(N)=[NH2+])CC2)c2ccccc2)c1	ZINC000013558699	562974355	/nfs/dbraw/zinc/97/43/55/562974355.db2.gz	PAZBPIOYCPMZGY-HXUWFJFHSA-N	2	0	450.543	1.981	1	0		JDAFRP
CC[C@@H]1C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)N2C(=O)[C@]([NH3+])(Cc3ccccc3)C[C@H](OC)[C@H]12	ZINC000013818745	562997018	/nfs/dbraw/zinc/99/70/18/562997018.db2.gz	STQIXRRUFSZYLF-YERQZKAHSA-N	2	0	477.609	1.941	1	0		JDAFRP
[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1	ZINC000013835274	563001312	/nfs/dbraw/zinc/00/13/12/563001312.db2.gz	XGXCYSPCPWLTPV-VWLOTQADSA-N	3	0	483.657	1.477	1	0		JDAFRP
c1cc(CN2CC[NH+](Cc3ccc(CN4CC[NH2+]CC4)cc3)CC2)ccc1CN1CC[NH2+]CC1	ZINC000026014304	563021801	/nfs/dbraw/zinc/02/18/01/563021801.db2.gz	PQCXGIXSKCFGJU-UHFFFAOYSA-N	3	0	462.686	1.815	1	0		JDAFRP
COCCOCCOCC[NH2+][C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000027986413	563053827	/nfs/dbraw/zinc/05/38/27/563053827.db2.gz	NBQVRPZMJWCDOS-GIBBRDMCSA-N	2	0	488.625	1.594	1	0		JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC[C@H](O)C[NH+]1CCC(C[NH+]2CCC([NH3+])CC2)CC1	ZINC000028087332	563055514	/nfs/dbraw/zinc/05/55/14/563055514.db2.gz	OBUSLIOIEHVVHC-KRWDZBQOSA-N	3	0	454.015	1.157	1	0		JDAFRP
C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)Nc1ccc2c(Cl)c(OCCSC(N)=[NH2+])oc(=O)c2c1	ZINC000028758473	563077979	/nfs/dbraw/zinc/07/79/79/563077979.db2.gz	WCRHBADCOIEQGN-IUCAKERBSA-N	2	0	455.924	1.242	1	0		JDAFRP
[NH3+][C@@H]1C[C@H]([NH3+])CN(c2nc(Nc3ccc(-c4ccccc4)cc3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1	ZINC000040752878	563147721	/nfs/dbraw/zinc/14/77/21/563147721.db2.gz	MUVJSLGISPASRM-FXELSEDVSA-N	4	0	474.617	1.012	1	0		JDAFRP
NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[NH2+]CC2)c1	ZINC000002043468	562924664	/nfs/dbraw/zinc/92/46/64/562924664.db2.gz	ZVDMTWWOKZXJOE-QFIPXVFZSA-N	2	0	465.579	1.445	1	0	in-vitro	JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)CC[NH3+])CC2)CC1	ZINC000013439981	562962875	/nfs/dbraw/zinc/96/28/75/562962875.db2.gz	SJVWGUOPJRIGGB-UHFFFAOYSA-N	2	0	451.999	1.712	1	0		JDAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)[C@@H](C)[NH3+])CC2)CC1	ZINC000013439989	562962917	/nfs/dbraw/zinc/96/29/17/562962917.db2.gz	TZRQYFZALCUOSB-CQSZACIVSA-N	2	0	451.999	1.711	1	0		JDAFRP
[NH3+]CCO[C@H]1C[NH2+][C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1	ZINC000026652040	563032179	/nfs/dbraw/zinc/03/21/79/563032179.db2.gz	QMEIABCRIFQCEQ-JRFVFWCSSA-N	2	0	461.566	1.997	1	0		JDAFRP
Cc1cc(O)cc(C)c1C[C@@H]([NH3+])C(=O)NCCCCNC(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C	ZINC000026951771	563037955	/nfs/dbraw/zinc/03/79/55/563037955.db2.gz	XNDDFGCHFYFKSW-PSWAGMNNSA-N	2	0	470.614	1.784	1	0		JDAFRP
NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCC[C@H](CCC2CC[NH2+]CC2)C1=O)C(=O)c1nccs1	ZINC000027858656	563052068	/nfs/dbraw/zinc/05/20/68/563052068.db2.gz	WXOQKHJVZGIOPQ-QZTJIDSGSA-N	2	0	491.662	1.092	1	0		JDAFRP
CC(C)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)CCCCCCCCCC[NH3+]	ZINC000029222372	563098838	/nfs/dbraw/zinc/09/88/38/563098838.db2.gz	UWMWDMNOTIYUJU-SFTDATJTSA-N	2	0	471.687	1.319	1	0		JDAFRP
COC(=O)CCSn1cc(C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)OC)c2ccccc21	ZINC000029394247	563101939	/nfs/dbraw/zinc/10/19/39/563101939.db2.gz	AJVVWLNOIZJJRT-MSOLQXFVSA-N	2	0	464.588	1.357	1	0		JDAFRP
COC(=O)CCSn1cc(C[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)OC)c2ccccc21	ZINC000029394244	563101979	/nfs/dbraw/zinc/10/19/79/563101979.db2.gz	AJVVWLNOIZJJRT-QZTJIDSGSA-N	2	0	464.588	1.357	1	0		JDAFRP
NC(=[NH2+])NCCCC[C@H](NC(=O)C(C[NH3+])(CCc1ccccc1)CCc1ccccc1)C(N)=O	ZINC000045253336	563182072	/nfs/dbraw/zinc/18/20/72/563182072.db2.gz	CHBBBHKBFKPNKK-QFIPXVFZSA-N	2	0	466.630	1.821	1	0		JDAFRP
CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])C(C)C	ZINC000013600935	562978267	/nfs/dbraw/zinc/97/82/67/562978267.db2.gz	RAEDHJWFVXNHIC-ZJZGAYNASA-N	2	0	468.642	1.769	1	0		JDAFRP
C[n+]1ccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2)cc1	ZINC000013800355	562993982	/nfs/dbraw/zinc/99/39/82/562993982.db2.gz	IRSGJYQJVWYIOI-QFIPXVFZSA-N	2	0	464.571	1.542	1	0		JDAFRP
[NH3+]CCC[NH2+]CCCC[NH2+]CCCNCCC[NH2+]CCCNC(=O)Cc1c[nH]c2cccc(O)c12	ZINC000014517023	563005892	/nfs/dbraw/zinc/00/58/92/563005892.db2.gz	OZORLKHOSMEKGG-UHFFFAOYSA-N	4	0	489.709	1.190	1	0		JDAFRP
C[NH+](C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC[NH+](C)C	ZINC000015935495	563011955	/nfs/dbraw/zinc/01/19/55/563011955.db2.gz	QNBOIPKYOYLFFJ-UHFFFAOYSA-N	2	0	459.576	1.426	3	0		JDAFRP
[NH3+]CC(=O)N1C[C@@H]([NH3+])C[C@@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ncccc2c1	ZINC000027426483	563043975	/nfs/dbraw/zinc/04/39/75/563043975.db2.gz	FIMIGOORWSNIKY-WWPVKYPJSA-N	2	0	474.565	1.178	1	0		JDAFRP
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(CCc2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)cc2)cc1	ZINC000029414508	563103622	/nfs/dbraw/zinc/10/36/22/563103622.db2.gz	NEBNHPSTPSSAHX-UHFFFAOYSA-N	2	0	460.590	1.843	1	0		JDAFRP
[NH3+]CCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CC[NH2+]CC1)n1cc(CCO)nn1	ZINC000036386739	563128918	/nfs/dbraw/zinc/12/89/18/563128918.db2.gz	LVRVYXNDHQDUEP-QHCPKHFHSA-N	2	0	493.697	1.542	3	0		JDAFRP
[NH3+]CCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CC[NH2+]CC2)nn1	ZINC000036386761	563128930	/nfs/dbraw/zinc/12/89/30/563128930.db2.gz	VEHIVYMSPGGTPR-QHCPKHFHSA-N	2	0	493.697	1.542	3	0		JDAFRP
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1C[NH3+]	ZINC000039091380	563136183	/nfs/dbraw/zinc/13/61/83/563136183.db2.gz	XXJHZERDDCOFPK-FCRIMTMASA-N	2	0	491.636	1.843	1	0	in-vitro	JDAFRP
Cn1c2ccccc2c2nnc(Sc3nc(NCC[NH+](C)C)nc(NCC[NH+](C)C)n3)nc21	ZINC000049820593	563204389	/nfs/dbraw/zinc/20/43/89/563204389.db2.gz	JFCRWFZUNADTGP-UHFFFAOYSA-N	2	0	467.607	1.800	1	0		JDAFRP