smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H]1C[C@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)N2C(=O)[C@@]([NH3+])(CC3=CCCCC3)C[C@H](OC)[C@H]12	ZINC000026736317	563034401	/nfs/dbraw/zinc/03/44/01/563034401.db2.gz	VXBWTJHDUGRKHS-SSRPITISSA-N	2	0	481.641	2.589	1	0		JFAFRP
[NH3+]CCC[NH2+]CCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccncc1	ZINC000027648417	563048465	/nfs/dbraw/zinc/04/84/65/563048465.db2.gz	BCHMBMLRSWAURC-XMMPIXPASA-N	2	0	469.630	2.524	1	0		JFAFRP
COC(=O)[C@@H](Cc1cn(Sc2ccccc2)c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000029398783	563102322	/nfs/dbraw/zinc/10/23/22/563102322.db2.gz	NEDRMRCSPQKSHL-LEWJYISDSA-N	2	0	454.596	2.853	1	0		JFAFRP
COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)c(F)c1OCC[NH+](C)C)[NH2+]C2	ZINC000058569245	563207529	/nfs/dbraw/zinc/20/75/29/563207529.db2.gz	SCVXFTRWQZQRMC-OAQYLSRUSA-N	2	0	453.518	2.818	1	0		JFAFRP
O=C1C[C@@H]([NH+]2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH+]3CCCCCC3)C2=O)cc1	ZINC000017155335	563013517	/nfs/dbraw/zinc/01/35/17/563013517.db2.gz	MLXTWVYNBMZACR-FGZHOGPDSA-N	2	0	466.582	2.702	1	0		JFAFRP
COC(=O)[C@H]1C[N@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(N)=[NH2+])c1	ZINC000028222207	563058013	/nfs/dbraw/zinc/05/80/13/563058013.db2.gz	VXVOMLLAAQVNLR-GOTSBHOMSA-N	2	0	492.601	2.674	1	0		JFAFRP
C[NH+](C)CCCNC(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CCC[NH+](C)C)cc2)c1	ZINC000029248312	563099519	/nfs/dbraw/zinc/09/95/19/563099519.db2.gz	FJEOANGJELQXDY-UHFFFAOYSA-N	2	0	453.587	2.901	1	0		JFAFRP
NC(=[NH2+])NCCCC[C@H](NC(=O)C(C[NH3+])(CCCc1ccccc1)CCCc1ccccc1)C(N)=O	ZINC000045258360	563182964	/nfs/dbraw/zinc/18/29/64/563182964.db2.gz	CJXQLHBDVRSGGW-DEOSSOPVSA-N	2	0	494.684	2.601	1	0		JFAFRP
CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)OC(C)=O)CNC(=[NH2+])NC	ZINC000085628290	291483519	/nfs/dbraw/zinc/48/35/19/291483519.db2.gz	FVQZNHJIMDFTDR-UNWVZKJWSA-N	2	0	492.661	2.688	1	0	biogenic,in-vitro	JFAFRP
COc1ccc2c(c1)-c1nn(CC[NH+]3CCCCC3)c3ccc4c(=O)n(CC[NH+](C)C)c(=O)n-2c4c31	ZINC000003842728	562929611	/nfs/dbraw/zinc/92/96/11/562929611.db2.gz	KGDVVAWJEOXWQM-UHFFFAOYSA-N	2	0	488.592	2.539	1	0		JFAFRP
[NH3+]CCC[NH2+]CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccncc1	ZINC000003992342	562931793	/nfs/dbraw/zinc/93/17/93/562931793.db2.gz	BCHMBMLRSWAURC-DEOSSOPVSA-N	2	0	469.630	2.524	1	0		JFAFRP
NC(=[NH2+])Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000008035138	562938683	/nfs/dbraw/zinc/93/86/83/562938683.db2.gz	VLNHDKDBGWXJEE-CQKJCSQGSA-N	2	0	471.561	2.878	1	0		JFAFRP
CCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000013606790	562978814	/nfs/dbraw/zinc/97/88/14/562978814.db2.gz	YGSVWJVBJJGHNQ-MHZLTWQESA-N	3	0	495.712	2.996	1	0		JFAFRP
CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(OC2CC[NH2+]CC2)cc1	ZINC000013782203	562992434	/nfs/dbraw/zinc/99/24/34/562992434.db2.gz	GAHLUDHIYSFPBN-QHCPKHFHSA-N	2	0	452.555	2.752	1	0		JFAFRP
Cn1c2c(c3c1[C@@H]1Oc4c5c(ccc4O)C[C@H]4[N@@H+](CC6CC6)CC[C@]51[C@@]4(O)C3)C[C@H]1C[NH2+]CC[C@@H]1C2	ZINC000026477675	563028151	/nfs/dbraw/zinc/02/81/51/563028151.db2.gz	SZENRBNMGXKTPI-IRSBHUGMSA-N	2	0	487.644	2.754	1	0		JFAFRP
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=O)NCCCN3CC[NH2+]CC3)c2)C1C(=O)OC	ZINC000027215478	563042175	/nfs/dbraw/zinc/04/21/75/563042175.db2.gz	UMJBOBXRNQKAKQ-HFEWCJDKSA-N	2	0	485.585	2.525	1	0		JFAFRP
Cc1cc(C)c(CNc2nc(Cl)c(C)n(CC(=O)Nc3cccc(C[NH3+])c3)c2=O)cc1C[NH3+]	ZINC000028372432	563062450	/nfs/dbraw/zinc/06/24/50/563062450.db2.gz	TXDBHJJIAMIXKY-UHFFFAOYSA-N	2	0	468.989	2.990	1	0		JFAFRP
NC(=[NH2+])SCCOc1oc(=O)c2cc(NC(=O)[C@H]([NH3+])Cc3ccccc3)ccc2c1Cl	ZINC000028757858	563077945	/nfs/dbraw/zinc/07/79/45/563077945.db2.gz	LYENFJHEHILMJL-MRXNPFEDSA-N	2	0	460.943	2.960	1	0		JFAFRP
COc1cc(C(N)=[NH2+])cc(OC)c1OCCCCCOc1c(OC)cc(C(N)=[NH2+])cc1OC	ZINC000049048157	563199610	/nfs/dbraw/zinc/19/96/10/563199610.db2.gz	SBPAOISPCHSUPQ-UHFFFAOYSA-N	2	0	460.531	2.917	1	0		JFAFRP
S=C(NCCC[NH2+]CCC[NH2+]CCCNC(=S)NCc1ccccc1)NCc1ccccc1	ZINC000049054797	563200515	/nfs/dbraw/zinc/20/05/15/563200515.db2.gz	CWTQQMPCTRSIFG-UHFFFAOYSA-N	2	0	486.755	2.665	1	0		JFAFRP
COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@H+](Cc1cccc3nccnc13)CC2	ZINC000011980780	562958130	/nfs/dbraw/zinc/95/81/30/562958130.db2.gz	JEEBFAHVIDIWRU-UHFFFAOYSA-N	2	0	491.592	2.501	1	0		JFAFRP
NC(=[NH2+])NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000013530521	562972278	/nfs/dbraw/zinc/97/22/78/562972278.db2.gz	YSIUMFNOOTZOEV-KFDULEKRSA-N	2	0	499.615	2.598	1	0		JFAFRP
NC(=[NH2+])Nc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@@H+](CC5CC5)CC[C@]41[C@@]2(O)C3	ZINC000013863071	563003223	/nfs/dbraw/zinc/00/32/23/563003223.db2.gz	UYFZXRFRBFUSKY-NVHRKQFISA-N	2	0	471.561	2.878	1	0		JFAFRP
NC(=[NH2+])Nc1cccc2[nH]c3c(c21)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000013863069	563003290	/nfs/dbraw/zinc/00/32/90/563003290.db2.gz	LTENWTKKSMWWCO-NVHRKQFISA-N	2	0	471.561	2.878	1	0		JFAFRP
[NH3+]CCC[NH2+]CCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1	ZINC000027645109	563048321	/nfs/dbraw/zinc/04/83/21/563048321.db2.gz	ZTBYLLNUDGMDBE-XMMPIXPASA-N	2	0	469.630	2.524	1	0		JFAFRP
NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(C[NH3+])CC2)c2cccc(Cl)c2)c1	ZINC000027848359	563051796	/nfs/dbraw/zinc/05/17/96/563051796.db2.gz	DHHRDAFJGXXXRG-CPAJTMIGSA-N	2	0	455.990	2.976	1	0		JFAFRP
C[NH+](C)CCCNC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)NCCC[NH+](C)C)cc2)c1	ZINC000029241712	563099326	/nfs/dbraw/zinc/09/93/26/563099326.db2.gz	MHYFNTWFZUGSBE-UHFFFAOYSA-N	2	0	468.602	2.694	1	0		JFAFRP
CC[NH2+][C@H](CN[C@H](CN[C@H](C[NH3+])Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1	ZINC000036216270	563124300	/nfs/dbraw/zinc/12/43/00/563124300.db2.gz	MYNZAWXJBFSXFE-QKDODKLFSA-N	2	0	476.665	2.979	1	0		JFAFRP
COc1ccc2nccc(NCC3(O)CC[NH+](CCc4ccc5c(c4)OCCO5)CC3)c2n1	ZINC000045202817	563179038	/nfs/dbraw/zinc/17/90/38/563179038.db2.gz	SXXWLWPROFVCGU-UHFFFAOYSA-N	2	0	450.539	2.891	1	0		JFAFRP
C[C@@H]1[NH2+][C@H](CCCCCCCCC[C@](O)(C[NH2+]C2(C)CC[NH2+]CC2)CC(=O)[O-])CC[C@H]1O	ZINC000085488172	560075836	/nfs/dbraw/zinc/07/58/36/560075836.db2.gz	BVDVLHIIFORHGJ-IYXIZZNPSA-N	2	0	455.684	2.936	1	0	biogenic,in-vitro	JFAFRP
[NH3+]CCCCCCC[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	ZINC000022940202	563019557	/nfs/dbraw/zinc/01/95/57/563019557.db2.gz	USPZUAUJSPXMKM-UHFFFAOYSA-N	2	0	450.587	2.839	1	0		JFAFRP
C[NH+](C)CCCNC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)NCCC[NH+](C)C)cc2)cc1	ZINC000029239645	563099283	/nfs/dbraw/zinc/09/92/83/563099283.db2.gz	GLJCCVFGKAMNDP-UHFFFAOYSA-N	2	0	468.602	2.694	1	0		JFAFRP
COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2ccc(O)cc2)CC3)cc1	ZINC000045365650	523944887	/nfs/dbraw/zinc/94/48/87/523944887.db2.gz	OFPMEKAHPHTJLN-UHFFFAOYSA-N	2	0	480.609	2.804	1	0		JFAFRP
CCCC(=O)N[C@H](C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])C(c1ccccc1)c1ccccc1	ZINC000013606830	562978843	/nfs/dbraw/zinc/97/88/43/562978843.db2.gz	KWSGCPDEJMSBQQ-NDEPHWFRSA-N	3	0	495.712	2.918	1	0		JFAFRP
CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(OC2CC[NH2+]CC2)cc1	ZINC000013782204	562992458	/nfs/dbraw/zinc/99/24/58/562992458.db2.gz	GAHLUDHIYSFPBN-HSZRJFAPSA-N	2	0	452.555	2.752	1	0		JFAFRP
NC(=[NH2+])SCCOc1oc(=O)c2cc(NC(=O)[C@@H]([NH3+])Cc3ccccc3)ccc2c1Cl	ZINC000028757407	563077872	/nfs/dbraw/zinc/07/78/72/563077872.db2.gz	LYENFJHEHILMJL-INIZCTEOSA-N	2	0	460.943	2.960	1	0		JFAFRP
[NH3+]CCCC[NH2+]CCCNC(=O)c1nc(-c2nc(CC[NH3+])sc2Cl)sc1Cl	ZINC000005848091	562935553	/nfs/dbraw/zinc/93/55/53/562935553.db2.gz	SVOWFILTLHEZHW-UHFFFAOYSA-N	3	0	451.449	2.523	1	0		JFAFRP
COC(=O)CN(Cc1cc[n+](C)cc1)C(=O)c1cc2ccccc2n1Cc1cccc(C(N)=[NH2+])c1	ZINC000013474291	562966694	/nfs/dbraw/zinc/96/66/94/562966694.db2.gz	PPPJOGJXGSRTQR-UHFFFAOYSA-N	2	0	470.553	2.614	1	0		JFAFRP
CC[C@@H]1C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)N2C(=O)[C@@]([NH3+])(CC3=CCCCC3)C[C@H](OC)[C@H]12	ZINC000013818749	562996994	/nfs/dbraw/zinc/99/69/94/562996994.db2.gz	VXBWTJHDUGRKHS-WDAQBOGBSA-N	2	0	481.641	2.589	1	0		JFAFRP
CC[C@@H]1C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)N2C(=O)[C@]([NH3+])(CC3=CCCCC3)C[C@H](OC)[C@H]12	ZINC000013818743	562997006	/nfs/dbraw/zinc/99/70/06/562997006.db2.gz	VXBWTJHDUGRKHS-YERQZKAHSA-N	2	0	481.641	2.589	1	0		JFAFRP
CC[C@@H]1C[C@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)N2C(=O)[C@]([NH3+])(CC3=CCCCC3)C[C@H](OC)[C@H]12	ZINC000026734626	563034317	/nfs/dbraw/zinc/03/43/17/563034317.db2.gz	VXBWTJHDUGRKHS-ZQZSHKJZSA-N	2	0	481.641	2.589	1	0		JFAFRP
NC(=[NH2+])c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(C[NH3+])CC2)c2ccc(Cl)cc2)c1	ZINC000027851494	563051858	/nfs/dbraw/zinc/05/18/58/563051858.db2.gz	HSSKOPSTGQLICB-BUNACBEFSA-N	2	0	455.990	2.976	1	0		JFAFRP
COc1cc2c(cc1OC[C@H]1CCC[NH2+]C1)nc(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1	ZINC000058541279	563207130	/nfs/dbraw/zinc/20/71/30/563207130.db2.gz	MIILLJDRHFIRPF-FQEVSTJZSA-N	3	0	497.688	2.665	1	0		JFAFRP
COC(=O)[C@@H](Cc1cn(Sc2ccccc2)c2ccccc12)NC(=O)[C@H]([NH3+])CCCC[NH3+]	ZINC000029398788	563102365	/nfs/dbraw/zinc/10/23/65/563102365.db2.gz	NEDRMRCSPQKSHL-NHCUHLMSSA-N	2	0	454.596	2.853	1	0		JFAFRP
Cc1cc(N2C(=N)NC(=[NH2+])NC2(C)C)ccc1/C=C/c1ccc(N2C(=N)NC(=[NH2+])NC2(C)C)cc1C	ZINC000029464766	563104069	/nfs/dbraw/zinc/10/40/69/563104069.db2.gz	WGMVPYRVUKKIKU-BQYQJAHWSA-N	2	0	486.628	2.845	1	0		JFAFRP
[NH3+]C1CCC(Nc2nccc(N(CC3CC[NH2+]CC3)C(=O)c3ccc4c(c3)CCO4)n2)CC1	ZINC000049069911	563201111	/nfs/dbraw/zinc/20/11/11/563201111.db2.gz	SJDDJVFNFDKFAC-UHFFFAOYSA-N	2	0	450.587	2.740	1	0		JFAFRP
COC(=O)c1c2ccccc2n(Cc2cccc(C(N)=[NH2+])c2)c1C(=O)NCc1cc[n+](C)cc1	ZINC000013474295	562966680	/nfs/dbraw/zinc/96/66/80/562966680.db2.gz	VNKLFYDRINLIJD-UHFFFAOYSA-O	2	0	456.526	2.515	1	0		JFAFRP
C[NH+](C)CCn1c(=O)c2ccc3c4c(nn3CC[NH+]3CCCCC3)-c3ccccc3-n(c1=O)c42	ZINC000027757954	563051386	/nfs/dbraw/zinc/05/13/86/563051386.db2.gz	KYZILYKGEMOZIK-UHFFFAOYSA-N	2	0	458.566	2.530	1	0		JFAFRP
C[NH+](C)CCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O	ZINC000013527062	562971674	/nfs/dbraw/zinc/97/16/74/562971674.db2.gz	YKSYEOFSIXFDCG-UHFFFAOYSA-N	2	0	496.015	2.528	1	0		JFAFRP
CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCC[NH3+])[C@H]1CSCCC1=O	ZINC000013799507	562993629	/nfs/dbraw/zinc/99/36/29/562993629.db2.gz	BVFJBDGQTFTUOZ-NRTAZHGZSA-N	2	0	490.714	2.510	1	0		JFAFRP
C(CN1CC[NH+](CCN2CCC([NH+]3CCCCC3)CC2)CC1)N1CCC([NH+]2CCCCC2)CC1	ZINC000026011371	563021706	/nfs/dbraw/zinc/02/17/06/563021706.db2.gz	VZYHHBWLQQTRIH-UHFFFAOYSA-N	3	0	474.782	2.505	1	0		JFAFRP
NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(C[NH3+])CC2)c2ccc(Cl)cc2)c1	ZINC000027851501	563051854	/nfs/dbraw/zinc/05/18/54/563051854.db2.gz	HSSKOPSTGQLICB-CPAJTMIGSA-N	2	0	455.990	2.976	1	0		JFAFRP
COC(=O)[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(N)=[NH2+])c1	ZINC000028219356	563057830	/nfs/dbraw/zinc/05/78/30/563057830.db2.gz	VXVOMLLAAQVNLR-XZOQPEGZSA-N	2	0	492.601	2.674	1	0		JFAFRP
COC(=O)[C@H](Cc1cn(Sc2ccccc2)c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000029398786	563102274	/nfs/dbraw/zinc/10/22/74/563102274.db2.gz	NEDRMRCSPQKSHL-SFTDATJTSA-N	2	0	454.596	2.853	1	0		JFAFRP
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)cc1	ZINC000013440091	562962932	/nfs/dbraw/zinc/96/29/32/562962932.db2.gz	ODAPDZPYLPTJOD-UKILVPOCSA-N	2	0	469.589	2.737	1	0	in-vitro	JFAFRP
[NH3+]CCCCCN1C(=O)N(CCCCC[NH3+])[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	ZINC000014908020	563006516	/nfs/dbraw/zinc/00/65/16/563006516.db2.gz	BIEJTDFFXMXWIH-VIJSPRBVSA-N	2	0	496.696	2.926	1	0		JFAFRP
COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCC[NH+](C)C)C(C)C)ccc1OC	ZINC000014967542	563009434	/nfs/dbraw/zinc/00/94/34/563009434.db2.gz	ARRBEPDQWNZWQY-KAMZKSLDSA-N	2	0	495.705	2.708	1	0		JFAFRP
Cc1cc(O)cc(C)c1C[C@@H]([NH3+])C(=O)NCCCCCCNC(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C	ZINC000026947077	563037833	/nfs/dbraw/zinc/03/78/33/563037833.db2.gz	RRGJXNYBDGUXGY-WMPKNSHKSA-N	2	0	498.668	2.564	1	0		JFAFRP
COC(=O)[C@H]1C[N@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@@H]1c1cccc(C(N)=[NH2+])c1	ZINC000028221025	563057925	/nfs/dbraw/zinc/05/79/25/563057925.db2.gz	VXVOMLLAAQVNLR-PKTZIBPZSA-N	2	0	492.601	2.674	1	0		JFAFRP
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[N@H+](CCc3ccccc3)C[C@H]21)C1CCCCC1	ZINC000034598029	563113949	/nfs/dbraw/zinc/11/39/49/563113949.db2.gz	HCSMRSHIIKPNAK-LSAVBLLPSA-N	2	0	454.659	2.825	1	0		JFAFRP
CC(=O)O[C@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)C[C@@H](O)CCCCC[NH2+]C[C@H](C)O	ZINC000085628439	291480225	/nfs/dbraw/zinc/48/02/25/291480225.db2.gz	SMLNWPORSUWYSR-NGYIFUPDSA-N	2	0	480.646	2.669	1	0	biogenic,in-vitro	JFAFRP
O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc(NC(=O)c2ccc(C3=[NH+]CCN3)cc2)cc1	ZINC000001691654	562923164	/nfs/dbraw/zinc/92/31/64/562923164.db2.gz	SZLMSSKMAYFLBW-UHFFFAOYSA-N	2	0	452.518	2.891	1	0		JFAFRP
NC(=[NH2+])c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000013809247	562995688	/nfs/dbraw/zinc/99/56/88/562995688.db2.gz	ISHJXLVOCGMUTE-GYHUNEDQSA-N	2	0	456.546	2.857	1	0		JFAFRP
C[NH+](C)CCNC(=O)c1cc2c3c(ccc(Cl)c3n1)C(=O)c1c(C(=O)NCC[NH+](C)C)cccc1-2	ZINC000026152973	563022517	/nfs/dbraw/zinc/02/25/17/563022517.db2.gz	XEBULKHLMWRKER-UHFFFAOYSA-N	2	0	493.995	2.682	1	0		JFAFRP
[NH3+]CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC1CC[NH+](Cc2ccccc2)CC1	ZINC000026182829	563023855	/nfs/dbraw/zinc/02/38/55/563023855.db2.gz	OXMXHGSZCHXXHV-SANMLTNESA-N	2	0	490.652	2.898	1	0		JFAFRP
[NH3+]CCCC[C@H](C(=O)NCc1ccc(C[NH3+])cc1)n1cccc1C(=O)NCCc1ccccc1	ZINC000026492061	563028518	/nfs/dbraw/zinc/02/85/18/563028518.db2.gz	KCPYGYULBICKPQ-XMMPIXPASA-N	2	0	461.610	2.906	1	0		JFAFRP
O=C(NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)[C@@H]1CCC[NH2+]1	ZINC000027636768	563047791	/nfs/dbraw/zinc/04/77/91/563047791.db2.gz	ZDXMTXZZCUVANZ-QFIPXVFZSA-N	2	0	459.038	2.566	1	0		JFAFRP
O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCC[NH2+]CCN2CCOCC2)CC1	ZINC000028257289	563059246	/nfs/dbraw/zinc/05/92/46/563059246.db2.gz	QTQUVHZSNDVLGR-UHFFFAOYSA-N	2	0	466.670	2.913	1	0		JFAFRP
[NH3+][C@@H]1C[C@H]([NH3+])CN(c2ncnc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)n2)C1	ZINC000028703884	563075151	/nfs/dbraw/zinc/07/51/51/563075151.db2.gz	KVMDLOTWLFFEDP-CALCHBBNSA-N	2	0	470.537	2.591	1	0		JFAFRP
COC(=O)[C@H](Cc1cn(Sc2ccccc2)c2ccccc12)NC(=O)[C@H]([NH3+])CCCC[NH3+]	ZINC000029398791	563102383	/nfs/dbraw/zinc/10/23/83/563102383.db2.gz	NEDRMRCSPQKSHL-RTWAWAEBSA-N	2	0	454.596	2.853	1	0		JFAFRP
NC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000013809251	562995610	/nfs/dbraw/zinc/99/56/10/562995610.db2.gz	FKUYTFLABOWAOR-NZHOUOPXSA-N	2	0	485.588	2.556	1	0		JFAFRP
O=C(NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)[C@H]1CCC[NH2+]1	ZINC000027636769	563047804	/nfs/dbraw/zinc/04/78/04/563047804.db2.gz	ZDXMTXZZCUVANZ-JOCHJYFZSA-N	2	0	459.038	2.566	1	0		JFAFRP
CCN(CC)C(=O)COc1c(C[NH2+]CCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)cccc1OC	ZINC000040503825	563144705	/nfs/dbraw/zinc/14/47/05/563144705.db2.gz	AULMFZUQORMRIR-UHFFFAOYSA-N	2	0	474.646	2.625	1	0		JFAFRP
COc1cc2c(cc1OCCCCC[NH3+])nc(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1	ZINC000058563557	563207359	/nfs/dbraw/zinc/20/73/59/563207359.db2.gz	FWUMPPVHTDCCNN-UHFFFAOYSA-N	3	0	485.677	2.794	1	0		JFAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CC[NH+](CCCC[NH3+])CC2)CC1	ZINC000003974293	562931272	/nfs/dbraw/zinc/93/12/72/562931272.db2.gz	KRWNDRURHJMBDQ-UHFFFAOYSA-N	3	0	452.043	2.576	1	0		JFAFRP
[NH3+]CCC[NH2+]CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1	ZINC000003992341	562931774	/nfs/dbraw/zinc/93/17/74/562931774.db2.gz	ZTBYLLNUDGMDBE-DEOSSOPVSA-N	2	0	469.630	2.524	1	0		JFAFRP
[NH3+]CCC[NH2+]CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccn1	ZINC000013492681	562969879	/nfs/dbraw/zinc/96/98/79/562969879.db2.gz	UUENLGZBDUCLPK-DEOSSOPVSA-N	2	0	469.630	2.524	1	0		JFAFRP
NC(=[NH2+])c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(C[NH3+])CC2)c2cccc(Cl)c2)c1	ZINC000027848351	563051769	/nfs/dbraw/zinc/05/17/69/563051769.db2.gz	DHHRDAFJGXXXRG-BUNACBEFSA-N	2	0	455.990	2.976	1	0		JFAFRP
COC(=O)CC[NH2+]CCN(CC[NH2+]CCC(=O)OC)CC[NH2+]C1CCCCCCCCCCC1	ZINC000028243215	563058750	/nfs/dbraw/zinc/05/87/50/563058750.db2.gz	JNUOJTVCAVDFIM-UHFFFAOYSA-N	3	0	484.726	2.857	1	0		JFAFRP
CC[NH2+][C@H](CN[C@H](CN[C@H](C[NH3+])Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1	ZINC000036216226	563124391	/nfs/dbraw/zinc/12/43/91/563124391.db2.gz	MIKDOUCUNDDNDA-GSDHBNRESA-N	2	0	492.664	2.685	1	0		JFAFRP
C[NH+](C)CCn1c2ccccc2n(C2CCN(C(=O)C3CC[NH+](Cc4ccncc4)CC3)CC2)c1=O	ZINC000058580956	563207725	/nfs/dbraw/zinc/20/77/25/563207725.db2.gz	JEHMSKUGFGBZMO-UHFFFAOYSA-N	2	0	490.652	2.835	1	0		JFAFRP
CC[NH2+]C[C@@](O)(CCCCC[C@H]1CC[C@@H]([C@@H]2CC[C@@H](O)[C@H](C)[NH2+]2)C[C@H]1C[NH2+]C)CC(=O)[O-]	ZINC000085488185	560075823	/nfs/dbraw/zinc/07/58/23/560075823.db2.gz	BCMHWLFTQFECLC-DFJJWZMQSA-N	2	0	455.684	2.506	1	0	biogenic,in-vitro	JFAFRP
O=C1C[C@H]([NH+]2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH+]3CCCCCC3)C2=O)cc1	ZINC000000688195	562918949	/nfs/dbraw/zinc/91/89/49/562918949.db2.gz	MLXTWVYNBMZACR-VXKWHMMOSA-N	2	0	466.582	2.702	1	0		JFAFRP
c1cc(C[NH+]2CCCC2)cc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]CC2CCCCC2)c1	ZINC000004259675	562933082	/nfs/dbraw/zinc/93/30/82/562933082.db2.gz	BINNOGZXQCBITG-CJRSTVEYSA-N	2	0	452.603	2.813	1	0		JFAFRP
CN(C)c1cc[n+](Cc2cc(C[n+]3ccc(N(C)C)cc3)cc(C[n+]3ccc(N(C)C)cc3)c2)cc1	ZINC000013554574	562973662	/nfs/dbraw/zinc/97/36/62/562973662.db2.gz	JZLBGTCYQVTTFS-UHFFFAOYSA-N	3	0	483.684	2.892	1	0		JFAFRP
[NH3+]CCC[NH2+]CCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccn1	ZINC000027637063	563047836	/nfs/dbraw/zinc/04/78/36/563047836.db2.gz	UUENLGZBDUCLPK-XMMPIXPASA-N	2	0	469.630	2.524	1	0		JFAFRP
CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)N[C@H]1CC[N@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1	ZINC000028474086	563065715	/nfs/dbraw/zinc/06/57/15/563065715.db2.gz	VFEIILTWNXAIFK-AHWVRZQESA-N	2	0	495.668	2.947	1	0		JFAFRP
C[NH+](C)CCCNC(=O)c1ccc(C(=O)Nc2cccc(NC(=O)CCC[NH+](C)C)c2)cc1	ZINC000029241704	563099303	/nfs/dbraw/zinc/09/93/03/563099303.db2.gz	RJDAKNCXXFZXGY-UHFFFAOYSA-N	2	0	453.587	2.901	1	0		JFAFRP
COc1ccc2c(c1)C[C@H](C(=O)Nc1cc(F)c(-c3cn[nH]c3)cc1OCC[NH+](C)C)[NH2+]C2	ZINC000058569247	563207517	/nfs/dbraw/zinc/20/75/17/563207517.db2.gz	UXHKUFKAQXYTCU-JOCHJYFZSA-N	2	0	453.518	2.818	1	0		JFAFRP
O=C(Nc1ccc(C(=O)Nc2cccc(C3=[NH+]CCN3)c2)cc1)c1ccc(C2=[NH+]CCN2)cc1	ZINC000001694630	562923301	/nfs/dbraw/zinc/92/33/01/562923301.db2.gz	MXPNWVBCURSUEE-UHFFFAOYSA-N	2	0	452.518	2.891	1	0		JFAFRP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CC[NH+](CCCCC[NH3+])CC2)CC1	ZINC000013439970	562962877	/nfs/dbraw/zinc/96/28/77/562962877.db2.gz	RDXMMAKHRJWBIM-UHFFFAOYSA-N	3	0	466.070	2.966	1	0		JFAFRP
COc1ccc(CCN(CCC(=O)Nc2cnc3ccccc3c2)C(=O)[C@H]([NH3+])CCC[NH3+])cc1	ZINC000013587007	562976859	/nfs/dbraw/zinc/97/68/59/562976859.db2.gz	PKJIMXHOFHHOJW-HSZRJFAPSA-N	2	0	463.582	2.710	1	0		JFAFRP
CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCC[NH3+])[C@@H]1CSCCC1=O	ZINC000013799503	562993633	/nfs/dbraw/zinc/99/36/33/562993633.db2.gz	BVFJBDGQTFTUOZ-FMRHZRETSA-N	2	0	490.714	2.510	1	0		JFAFRP
COc1ccc2[nH+]ccc(N3CCN(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1	ZINC000045227996	563180251	/nfs/dbraw/zinc/18/02/51/563180251.db2.gz	BZMJHAPMFBRALS-UHFFFAOYSA-N	2	0	464.595	2.594	1	0		JFAFRP
O=C(NCCC[NH2+]CCCC[NH2+]CCCNC(=O)NCc1ccccc1)NCc1ccccc1	ZINC000049109459	563202104	/nfs/dbraw/zinc/20/21/04/563202104.db2.gz	XMOONQOTHODVAU-UHFFFAOYSA-N	2	0	468.646	2.725	1	0		JFAFRP