smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000012685170	195085777	/nfs/dbraw/zinc/08/57/77/195085777.db2.gz	AHSJMPSDVDZEIZ-FQEVSTJZSA-N	2	0	470.639	3.184	50	0		JGAARP
C[N@@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc(-c4ccccc4)cc2)CC3)C1	ZINC000014881785	523811611	/nfs/dbraw/zinc/81/16/11/523811611.db2.gz	MLYBRAMALWPJNE-RUZDIDTESA-N	2	0	472.637	3.004	50	0		JGAARP
Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[NH+](Cc3ccc(O)cc3)C2)cn1	ZINC000014748645	525439202	/nfs/dbraw/zinc/43/92/02/525439202.db2.gz	JJKOZGHJHHWOLD-VXNXHJTFSA-N	2	0	466.626	3.213	50	0		JGAARP
COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2cccc(OC)c2)CC3)cc1	ZINC000014535495	555824329	/nfs/dbraw/zinc/82/43/29/555824329.db2.gz	QKEKNXSUKKBTJI-UHFFFAOYSA-N	2	0	494.636	3.107	50	0		JGAARP
O=c1c2c(nc3sc(SCC[NH+]4CCCCC4)nn31)CC[N@@H+](CCc1ccccc1)C2	ZINC000015414132	555905691	/nfs/dbraw/zinc/90/56/91/555905691.db2.gz	KXZSMEYDRSCXPH-UHFFFAOYSA-N	2	0	455.653	3.330	50	0		JGAARP
C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccc(F)cc2)CC1	ZINC000019229103	556336418	/nfs/dbraw/zinc/33/64/18/556336418.db2.gz	XCZHZUNOXLHAGJ-AZGAKELHSA-N	2	0	452.618	3.360	50	0		JGAARP
COc1ccc([C@H]([NH2+]CC(=O)NCCNC(=O)C[NH2+][C@H](c2ccc(OC)cc2)C(C)C)C(C)C)cc1	ZINC000095939045	569730649	/nfs/dbraw/zinc/73/06/49/569730649.db2.gz	MXDZFCKKFLSGSU-HNRBIFIRSA-N	2	0	498.668	3.210	50	0		JGAARP
Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCC(C)CC3)cc12	ZINC000020136260	525077679	/nfs/dbraw/zinc/07/76/79/525077679.db2.gz	FEEKFIABDFLZCV-UHFFFAOYSA-N	2	0	494.684	3.252	50	0		JGAARP
O[C@@H](COc1ccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)cc1)C[NH+]1CCc2ccccc2C1	ZINC000008833893	554731451	/nfs/dbraw/zinc/73/14/51/554731451.db2.gz	SXQYYQFUIJJVEI-HNRBIFIRSA-N	2	0	488.628	3.283	50	0		JGAARP
CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](CC(C)C)C1	ZINC000014543557	555834598	/nfs/dbraw/zinc/83/45/98/555834598.db2.gz	NPAWDSJRVWMPSJ-ARNLJNQMSA-N	2	0	454.659	3.308	50	0		JGAARP
C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCCc2ccc(F)cc2)CC1	ZINC000023362708	556049389	/nfs/dbraw/zinc/04/93/89/556049389.db2.gz	UETIMGPERBSOJC-AHKZPQOWSA-N	2	0	466.645	3.403	50	0		JGAARP
O=C(NCC[NH+]1CCCC1)c1coc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1	ZINC000034684530	569644911	/nfs/dbraw/zinc/64/49/11/569644911.db2.gz	BBFMQVPSDYZQBD-UHFFFAOYSA-N	2	0	473.621	3.407	50	0		JGAARP
Cc1cc(C)cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C2CC[NH+](Cc3ccccc3)CC2)c1	ZINC000035421915	569692372	/nfs/dbraw/zinc/69/23/72/569692372.db2.gz	BFPBONILMFAIKK-UHFFFAOYSA-N	2	0	462.638	3.232	50	0		JGAARP
O[C@H](c1ccccc1)[C@H](CC[C@H](C[NH+]1CCOCC1)[C@H](O)c1ccccc1)C[NH+]1CCOCC1	ZINC000252625695	570088452	/nfs/dbraw/zinc/08/84/52/570088452.db2.gz	QPIKTYCLELXBAK-BIYDSLDMSA-N	2	0	468.638	3.131	50	0		JGAARP
COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2ccc(OC)cc2)CC3)cc1	ZINC000014746688	523944323	/nfs/dbraw/zinc/94/43/23/523944323.db2.gz	DJITYCMERYRRDA-UHFFFAOYSA-N	2	0	494.636	3.107	50	0		JGAARP
COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[C@H](COc3cccnc3)C2)cc1OC	ZINC000014755123	524041790	/nfs/dbraw/zinc/04/17/90/524041790.db2.gz	CXIVCPRZQHAYKT-RBZQAINGSA-N	2	0	496.652	3.216	50	0		JGAARP
C[NH+](C)CCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CCc2ccccc2)C1	ZINC000014747769	524056493	/nfs/dbraw/zinc/05/64/93/524056493.db2.gz	IXOZUELTCAQLOJ-FCHUYYIVSA-N	2	0	454.590	3.013	50	0		JGAARP
COc1ccccc1N1CC[NH+](CCCNC(=O)[C@H]2CCCC[N@@H+]2Cc2ccccc2)CC1	ZINC000004528927	524555548	/nfs/dbraw/zinc/55/55/48/524555548.db2.gz	RFDDUBQIKRMAEV-RUZDIDTESA-N	2	0	450.627	3.378	50	0		JGAARP
Cn1cc([C@H](O)c2ccccc2)[n+](CCCCCC[n+]2cc([C@H](O)c3ccccc3)n(C)c2)c1	ZINC000095115836	525398437	/nfs/dbraw/zinc/39/84/37/525398437.db2.gz	YSSUOBMMTUGPEO-VSGBNLITSA-N	2	0	460.622	3.363	50	0		JGAARP
O[C@H](COc1ccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)cc1)C[NH+]1CCc2ccccc2C1	ZINC000000789025	553781582	/nfs/dbraw/zinc/78/15/82/553781582.db2.gz	SXQYYQFUIJJVEI-NSOVKSMOSA-N	2	0	488.628	3.283	50	0		JGAARP
C[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000009742635	555474385	/nfs/dbraw/zinc/47/43/85/555474385.db2.gz	AHSJMPSDVDZEIZ-HXUWFJFHSA-N	2	0	470.639	3.184	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C2	ZINC000014538747	555828293	/nfs/dbraw/zinc/82/82/93/555828293.db2.gz	JKKIYKJEDUQJNR-LJQANCHMSA-N	2	0	463.548	3.347	50	0		JGAARP
C[NH+]1CCN(CCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1	ZINC000022938615	555992299	/nfs/dbraw/zinc/99/22/99/555992299.db2.gz	MTEOIWORTLMWNP-UHFFFAOYSA-N	2	0	491.655	3.404	50	0		JGAARP
C[NH+]1CCN(CCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3)CC2)CC1	ZINC000035561567	569704524	/nfs/dbraw/zinc/70/45/24/569704524.db2.gz	WLDSTDCQXMBHDQ-UHFFFAOYSA-N	2	0	473.665	3.265	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169681919	569870997	/nfs/dbraw/zinc/87/09/97/569870997.db2.gz	BZMVDQLVXDFWIR-GGAORHGYSA-N	2	0	478.534	3.385	50	0		JGAARP
COCC[N@@H+]1CC[C@@H](CN(C)C(=O)CN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)C1	ZINC000215828120	569877761	/nfs/dbraw/zinc/87/77/61/569877761.db2.gz	JFLWNGWXNCZFGP-NBGIEHNGSA-N	2	0	455.574	3.188	50	0		JGAARP
COc1ccc(Cn2c(C[N@@H+]3CCC[C@H](C(=O)N4CC[NH2+][C@H](C)C4)C3)nc3ccccc32)cc1	ZINC000253603603	570104403	/nfs/dbraw/zinc/10/44/03/570104403.db2.gz	LPAQKOAXBUOSOC-IRLDBZIGSA-N	2	0	461.610	3.126	50	0		JGAARP
CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCC[NH+](C)C)cc3)n2)CC1	ZINC000036065094	521696851	/nfs/dbraw/zinc/69/68/51/521696851.db2.gz	CZBSBRRTSTYLBL-UHFFFAOYSA-N	2	0	484.714	3.500	50	0		JGAARP
C[NH+](C)[C@@H]1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C[N@H+](Cc3ccccc3)C2)C1	ZINC000014747192	522053866	/nfs/dbraw/zinc/05/38/66/522053866.db2.gz	QAYRMJYZVJOLSL-CMTIAEDTSA-N	2	0	474.649	3.415	50	0		JGAARP
C[NH+](C)[C@H]1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C[N@H+](Cc3ccccc3)C2)C1	ZINC000014747193	522103394	/nfs/dbraw/zinc/10/33/94/522103394.db2.gz	QAYRMJYZVJOLSL-OBDYRVMHSA-N	2	0	474.649	3.415	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2	ZINC000014753799	523608887	/nfs/dbraw/zinc/60/88/87/523608887.db2.gz	REAFXDZVFJYDEZ-SFHVURJKSA-N	2	0	479.547	3.226	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH+]1CCC(Cc3ccccc3)CC1)C2	ZINC000014733045	523609906	/nfs/dbraw/zinc/60/99/06/523609906.db2.gz	IXKGJDPMFAGMTO-XMMPIXPASA-N	2	0	463.670	3.493	50	0		JGAARP
COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[NH+](C)C)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC	ZINC000014541274	524041773	/nfs/dbraw/zinc/04/17/73/524041773.db2.gz	HOTCIGNPIZYVRO-WIOPSUGQSA-N	2	0	495.664	3.387	50	0		JGAARP
COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[C@H](COc3cccnc3)C2)cc1OC	ZINC000014755121	524041898	/nfs/dbraw/zinc/04/18/98/524041898.db2.gz	CXIVCPRZQHAYKT-VXNXHJTFSA-N	2	0	496.652	3.216	50	0		JGAARP
CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]CCc3ccc(OC)c(OC)c3)s2)CC1	ZINC000009265784	555041638	/nfs/dbraw/zinc/04/16/38/555041638.db2.gz	CWNBAMQEERNOMR-UHFFFAOYSA-N	2	0	470.643	3.210	50	0		JGAARP
COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](CC2CCCCC2)CC3)cc1	ZINC000014534677	555823378	/nfs/dbraw/zinc/82/33/78/555823378.db2.gz	SLOPOQLXZCIHMJ-UHFFFAOYSA-N	2	0	470.658	3.478	50	0		JGAARP
COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CCC[NH+](C)C)C(=O)N3CCc2ccccc2)cc1	ZINC000014541804	555832425	/nfs/dbraw/zinc/83/24/25/555832425.db2.gz	AJFZYCZGZYEHLW-UHFFFAOYSA-N	2	0	478.637	3.488	50	0		JGAARP
C[C@@H](CNC(=O)C[NH+]1CCCCC1)Oc1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1	ZINC000012100094	555907530	/nfs/dbraw/zinc/90/75/30/555907530.db2.gz	ZWXLSQHQPJVOQR-QHCPKHFHSA-N	2	0	450.627	3.378	50	0		JGAARP
CC[NH+](CC)CCN(CC[NH+](CC)CC)c1c(-c2ccc(OC)c(OC)c2)cnc2ncnn21	ZINC000023444653	556061992	/nfs/dbraw/zinc/06/19/92/556061992.db2.gz	MKNKRDZITLKFKI-UHFFFAOYSA-N	2	0	469.634	3.299	50	0		JGAARP
Cn1cc([C@@H](O)c2ccccc2)[n+](CCCCCC[n+]2cc([C@@H](O)c3ccccc3)n(C)c2)c1	ZINC000095115839	569721945	/nfs/dbraw/zinc/72/19/45/569721945.db2.gz	YSSUOBMMTUGPEO-NSOVKSMOSA-N	2	0	460.622	3.363	50	0		JGAARP
CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1C[NH+]([C@H](C)CCc1ccc(OC)cc1)CC2	ZINC000104361213	569845289	/nfs/dbraw/zinc/84/52/89/569845289.db2.gz	TWIOSUZMKRTELR-GGAORHGYSA-N	2	0	497.684	3.132	50	0		JGAARP
CCN(CC)C(=O)c1ccc[n+](Cc2ccccc2C[n+]2cccc(C(=O)N(CC)CC)c2)c1	ZINC000051330903	569852005	/nfs/dbraw/zinc/85/20/05/569852005.db2.gz	NAUYHIHJWPJVIW-UHFFFAOYSA-N	2	0	460.622	3.322	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccncc2)C1	ZINC000014749115	521783021	/nfs/dbraw/zinc/78/30/21/521783021.db2.gz	VDGKPIGNXOHWRI-VQTJNVASSA-N	2	0	464.532	3.295	50	0		JGAARP
CCC[NH+](CC1CC1)[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([N@H+](CCC)CC4CC4)C3=O)cc2)C1=O	ZINC000008414119	554578423	/nfs/dbraw/zinc/57/84/23/554578423.db2.gz	DNQLRXCCTIPAPK-PSWAGMNNSA-N	2	0	494.636	3.194	50	0		JGAARP
CCCC[N@H+](CC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1	ZINC000020136272	555660362	/nfs/dbraw/zinc/66/03/62/555660362.db2.gz	JDEWFFZAJYWXGB-UHFFFAOYSA-N	2	0	482.673	3.252	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000035871447	569718827	/nfs/dbraw/zinc/71/88/27/569718827.db2.gz	BZMVDQLVXDFWIR-FYYLOGMGSA-N	2	0	478.534	3.385	50	0		JGAARP
CC1CCC([NH2+][C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([NH2+]C5CCC(C)CC5)C4=O)cc3)C2=O)CC1	ZINC000100581004	569765304	/nfs/dbraw/zinc/76/53/04/569765304.db2.gz	PBXWJRODZFTYGF-VSIXFNFZSA-N	2	0	494.636	3.287	50	0		JGAARP
CC[NH+](CC)CCOc1ccc(-c2nn(-c3cccnc3)[n+](-c3nc(C)c(C)s3)n2)cc1	ZINC000242464108	570053870	/nfs/dbraw/zinc/05/38/70/570053870.db2.gz	DWEUYAWUTBCQNR-UHFFFAOYSA-N	2	0	450.592	3.400	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2	ZINC000014753801	523610564	/nfs/dbraw/zinc/61/05/64/523610564.db2.gz	REAFXDZVFJYDEZ-GOSISDBHSA-N	2	0	479.547	3.226	50	0		JGAARP
C[N@@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[NH+](Cc2ccncc2)C1	ZINC000014742674	523846279	/nfs/dbraw/zinc/84/62/79/523846279.db2.gz	WOUXUFXYIKLUSA-ZDXQCDESSA-N	2	0	454.590	3.338	50	0		JGAARP
COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](C2Cc4ccccc4C2)CC3)cc1	ZINC000014744329	523944978	/nfs/dbraw/zinc/94/49/78/523944978.db2.gz	LERXHQPUURSWJM-UHFFFAOYSA-N	2	0	490.648	3.066	50	0		JGAARP
COc1ccc(C[N@H+]2C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc3cccc(F)c3)C2)cc1OC	ZINC000014537793	555827326	/nfs/dbraw/zinc/82/73/26/555827326.db2.gz	MWHKUPPAFIGNDP-FCHUYYIVSA-N	2	0	487.616	3.428	50	0		JGAARP
COc1ccc([C@@H]([NH2+]CC(=O)NCCNC(=O)C[NH2+][C@H](c2ccc(OC)cc2)C(C)C)C(C)C)cc1	ZINC000095939047	569730777	/nfs/dbraw/zinc/73/07/77/569730777.db2.gz	MXDZFCKKFLSGSU-NSOVKSMOSA-N	2	0	498.668	3.210	50	0		JGAARP
COCC[N@@H+]1CC[C@H](CN(C)C(=O)CN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)C1	ZINC000215828168	569877779	/nfs/dbraw/zinc/87/77/79/569877779.db2.gz	JFLWNGWXNCZFGP-CJFMBICVSA-N	2	0	455.574	3.188	50	0		JGAARP
COc1ccc(Cn2c(C[N@@H+]3CCC[C@H](C(=O)N4CC[NH2+][C@@H](C)C4)C3)nc3ccccc32)cc1	ZINC000253603609	570104345	/nfs/dbraw/zinc/10/43/45/570104345.db2.gz	LPAQKOAXBUOSOC-UNMCSNQZSA-N	2	0	461.610	3.126	50	0		JGAARP
COc1ccc(CCNC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)cc1	ZINC000299798771	570177337	/nfs/dbraw/zinc/17/73/37/570177337.db2.gz	SIMFGDZRNSJYJB-XTEPFMGCSA-N	2	0	478.681	3.272	50	0		JGAARP
CC1=C(C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O	ZINC000021868398	520797032	/nfs/dbraw/zinc/79/70/32/520797032.db2.gz	OFADJQIHKOFMLV-OYRHEFFESA-N	2	0	453.627	3.379	50	0	biogenic	JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1OC(F)(F)F)C2	ZINC000014750968	523610955	/nfs/dbraw/zinc/61/09/55/523610955.db2.gz	MDYBMCWFAMATMJ-GOSISDBHSA-N	2	0	479.547	3.226	50	0		JGAARP
C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[NH+](Cc2ccncc2)C1	ZINC000014742673	523823743	/nfs/dbraw/zinc/82/37/43/523823743.db2.gz	WOUXUFXYIKLUSA-WMTXJRDZSA-N	2	0	454.590	3.338	50	0		JGAARP
O=C(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC1CC[NH+](C2CC2)CC1	ZINC000089779537	527668196	/nfs/dbraw/zinc/66/81/96/527668196.db2.gz	RKWJNYFHAIMLCL-UHFFFAOYSA-N	2	0	453.553	3.144	50	0		JGAARP
CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3ccc4ccccc4c3)C[C@H]2C(=O)NCCOC)CC1	ZINC000020135085	555659648	/nfs/dbraw/zinc/65/96/48/555659648.db2.gz	RQYWNBPXRZGFJO-RSXGOPAZSA-N	2	0	452.643	3.009	50	0		JGAARP
Cc1ccccc1-c1cccc(C[NH+]2CCc3nnc(CCNC(=O)[C@@H]4CCC[N@@H+](C)C4)n3CC2)c1	ZINC000020235410	555727730	/nfs/dbraw/zinc/72/77/30/555727730.db2.gz	KIGATMGLBQJYPY-RUZDIDTESA-N	2	0	486.664	3.312	50	0		JGAARP
COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2ccccc2F)CC3)cc1	ZINC000014533701	555821919	/nfs/dbraw/zinc/82/19/19/555821919.db2.gz	BHVAQQHJCSEXBX-UHFFFAOYSA-N	2	0	482.600	3.237	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C2	ZINC000014538746	555828304	/nfs/dbraw/zinc/82/83/04/555828304.db2.gz	JKKIYKJEDUQJNR-IBGZPJMESA-N	2	0	463.548	3.347	50	0		JGAARP
C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCCc2cccc(F)c2)CC1	ZINC000020600794	555841667	/nfs/dbraw/zinc/84/16/67/555841667.db2.gz	PRAFMVKYAVRUCF-AHKZPQOWSA-N	2	0	466.645	3.403	50	0		JGAARP
C[C@H](CNC(=O)C[NH+]1CCCCC1)Oc1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1	ZINC000012100095	555907464	/nfs/dbraw/zinc/90/74/64/555907464.db2.gz	ZWXLSQHQPJVOQR-HSZRJFAPSA-N	2	0	450.627	3.378	50	0		JGAARP
O[C@H](C[NH2+]Cc1ccc(C[NH2+]C[C@H](O)COCc2ccccc2)cc1)COCc1ccccc1	ZINC000012540264	556013906	/nfs/dbraw/zinc/01/39/06/556013906.db2.gz	JDOJTOCUVFSBGN-HNRBIFIRSA-N	2	0	464.606	3.021	50	0		JGAARP
O=C(CCN(C(=O)c1ccc(Cl)cc1)C1CC[NH+](Cc2ccccc2)CC1)N1CC[NH2+]CC1	ZINC000035421918	569692359	/nfs/dbraw/zinc/69/23/59/569692359.db2.gz	WFFLCRHNXMOZSM-UHFFFAOYSA-N	2	0	469.029	3.269	50	0		JGAARP
CC[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)CC1	ZINC000035562281	569704770	/nfs/dbraw/zinc/70/47/70/569704770.db2.gz	OSPHXLYDRADTDE-UHFFFAOYSA-N	2	0	460.066	3.188	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000035871448	569718797	/nfs/dbraw/zinc/71/87/97/569718797.db2.gz	BZMVDQLVXDFWIR-JTHBVZDNSA-N	2	0	478.534	3.385	50	0		JGAARP
COc1ccc([C@H]([NH2+]CC(=O)NCCNC(=O)C[NH2+][C@@H](c2ccc(OC)cc2)C(C)C)C(C)C)cc1	ZINC000095939046	569730654	/nfs/dbraw/zinc/73/06/54/569730654.db2.gz	MXDZFCKKFLSGSU-VSGBNLITSA-N	2	0	498.668	3.210	50	0		JGAARP
CC[C@H](C)[N@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1	ZINC000064957328	523936386	/nfs/dbraw/zinc/93/63/86/523936386.db2.gz	SNEBESCNQRAIQE-KRWDZBQOSA-N	2	0	470.643	3.375	50	0		JGAARP
Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[NH+](Cc3ccc(O)cc3)C2)cn1	ZINC000014748644	525438936	/nfs/dbraw/zinc/43/89/36/525438936.db2.gz	JJKOZGHJHHWOLD-RBZQAINGSA-N	2	0	466.626	3.213	50	0		JGAARP
CC1CCC([NH2+][C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH2+]C5CCC(C)CC5)C4=O)cc3)C2=O)CC1	ZINC000013388258	555393744	/nfs/dbraw/zinc/39/37/44/555393744.db2.gz	PBXWJRODZFTYGF-BFHKZYGTSA-N	2	0	494.636	3.287	50	0		JGAARP
CC[NH+]1CCN(CCNC(=O)C2CC[NH+](Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)CC1	ZINC000020240747	555736160	/nfs/dbraw/zinc/73/61/60/555736160.db2.gz	LQARSOWBCSXRSN-UHFFFAOYSA-N	2	0	474.049	3.269	50	0	aggregator	JGAARP
COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2cccc(C)c2)CC3)cc1	ZINC000014531500	555818688	/nfs/dbraw/zinc/81/86/88/555818688.db2.gz	DXPZGDWMWZGYQQ-UHFFFAOYSA-N	2	0	478.637	3.407	50	0		JGAARP
CCC[NH+]1CCC([NH+]2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CCCOC)CC1	ZINC000014533179	555821315	/nfs/dbraw/zinc/82/13/15/555821315.db2.gz	DWGYSFRHKIQKKX-UHFFFAOYSA-N	2	0	486.657	3.205	50	0		JGAARP
COc1ccc(C[NH2+]Cc2[nH]nc3c2CCC3)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1	ZINC000011817280	555831231	/nfs/dbraw/zinc/83/12/31/555831231.db2.gz	OXIOYPJCBMIFFY-OAQYLSRUSA-N	2	0	450.583	3.069	50	0		JGAARP
CC[NH+](CC)CCN(C)C(=O)CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1	ZINC000011910012	555857421	/nfs/dbraw/zinc/85/74/21/555857421.db2.gz	LGPGLGFFCITTAZ-UKILVPOCSA-N	2	0	479.109	3.443	50	0		JGAARP
Cn1c2c(C(=O)Nc3cccc(C[NH+]4CCCC4)c3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2	ZINC000064836183	569636828	/nfs/dbraw/zinc/63/68/28/569636828.db2.gz	LDEZOXWJDNPCDA-UHFFFAOYSA-N	2	0	496.615	3.439	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000169678938	569869400	/nfs/dbraw/zinc/86/94/00/569869400.db2.gz	PHUHFXIIKSROFJ-GGAORHGYSA-N	2	0	460.544	3.246	50	0		JGAARP
CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1C[NH+]([C@H](C)CCc1ccc(OC)cc1)CC2	ZINC000248199061	570076101	/nfs/dbraw/zinc/07/61/01/570076101.db2.gz	TWIOSUZMKRTELR-FYYLOGMGSA-N	2	0	497.684	3.132	50	0		JGAARP
CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)C[NH+](Cc2ccc3ccccc3c2)C1	ZINC000014741404	521656108	/nfs/dbraw/zinc/65/61/08/521656108.db2.gz	KTDWIPLZTCWMHI-RTVRTQBESA-N	2	0	478.681	3.211	50	0		JGAARP
CC1CCC([NH2+][C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH2+]C5CCC(C)CC5)C4=O)cc3)C2=O)CC1	ZINC000006461787	554542622	/nfs/dbraw/zinc/54/26/22/554542622.db2.gz	PBXWJRODZFTYGF-LYWDLDFISA-N	2	0	494.636	3.287	50	0		JGAARP
CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1C[NH+]([C@@H](C)CCc1ccc(OC)cc1)CC2	ZINC000014536729	555826074	/nfs/dbraw/zinc/82/60/74/555826074.db2.gz	TWIOSUZMKRTELR-JTHBVZDNSA-N	2	0	497.684	3.132	50	0		JGAARP
CCC[NH+]1CCC([N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cc(OC)c(OC)c(OC)c3)C2)CC1	ZINC000011880236	555848335	/nfs/dbraw/zinc/84/83/35/555848335.db2.gz	MYOAVNZXDRQKAI-IRLDBZIGSA-N	2	0	459.631	3.400	50	0		JGAARP
C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2	ZINC000011969007	555873014	/nfs/dbraw/zinc/87/30/14/555873014.db2.gz	ABQUMOHKQZKJIV-HXUWFJFHSA-N	2	0	484.648	3.427	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000035871207	569718531	/nfs/dbraw/zinc/71/85/31/569718531.db2.gz	PHUHFXIIKSROFJ-FYYLOGMGSA-N	2	0	460.544	3.246	50	0		JGAARP
Cn1cc([C@H](O)c2ccccc2)[n+](CCCCCC[n+]2cc([C@@H](O)c3ccccc3)n(C)c2)c1	ZINC000095115837	569721986	/nfs/dbraw/zinc/72/19/86/569721986.db2.gz	YSSUOBMMTUGPEO-WUFINQPMSA-N	2	0	460.622	3.363	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000169678939	569869435	/nfs/dbraw/zinc/86/94/35/569869435.db2.gz	PHUHFXIIKSROFJ-GMAHTHKFSA-N	2	0	460.544	3.246	50	0		JGAARP
CCC[NH+]1CCN(c2nnc(-n3cccc3CN3CC[NH+](Cc4ccccc4)CC3)s2)CC1	ZINC000021880794	519861001	/nfs/dbraw/zinc/86/10/01/519861001.db2.gz	HLFYMRISOCRZIR-UHFFFAOYSA-N	2	0	465.671	3.179	50	0		JGAARP
CC1=C(C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O	ZINC000021868406	520796531	/nfs/dbraw/zinc/79/65/31/520796531.db2.gz	OFADJQIHKOFMLV-SFTDATJTSA-N	2	0	453.627	3.379	50	0	biogenic	JGAARP
CCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000045966815	520891690	/nfs/dbraw/zinc/89/16/90/520891690.db2.gz	IHGVKCXAVTVOPM-UHFFFAOYSA-N	2	0	478.637	3.014	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH2+]Cc1ccccc1OC(F)(F)F)C2	ZINC000014750966	523609840	/nfs/dbraw/zinc/60/98/40/523609840.db2.gz	MDYBMCWFAMATMJ-SFHVURJKSA-N	2	0	479.547	3.226	50	0		JGAARP
Cc1ccccc1-c1cccc(C[NH+]2CCc3nnc(CCNC(=O)[C@H]4CCC[N@@H+](C)C4)n3CC2)c1	ZINC000020235414	555727640	/nfs/dbraw/zinc/72/76/40/555727640.db2.gz	KIGATMGLBQJYPY-VWLOTQADSA-N	2	0	486.664	3.312	50	0		JGAARP
O=C(CN(C(=O)c1ccc(F)c(Cl)c1)C1CC[NH+](Cc2ccccc2)CC1)N1CC[NH2+]CC1	ZINC000015864149	556038997	/nfs/dbraw/zinc/03/89/97/556038997.db2.gz	SDNIOAZGCVYBGF-UHFFFAOYSA-N	2	0	472.992	3.018	50	0		JGAARP
COc1cc(OC)cc(N2C(=O)C[C@@H](N3CCN(c4ccnc5cc(Cl)ccc54)CC3)C2=O)c1	ZINC000100210897	569755527	/nfs/dbraw/zinc/75/55/27/569755527.db2.gz	MSUKOALWKBZJCH-HSZRJFAPSA-N	2	0	480.952	3.360	50	0		JGAARP
COc1cccc(CNC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)c1OC	ZINC000299783022	570176539	/nfs/dbraw/zinc/17/65/39/570176539.db2.gz	YYMMWVCODCXLLK-IZZNHLLZSA-N	2	0	494.680	3.238	50	0		JGAARP
CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)C[NH+](Cc2ccc3ccccc3c2)C1	ZINC000014741403	521637917	/nfs/dbraw/zinc/63/79/17/521637917.db2.gz	KTDWIPLZTCWMHI-RYRVMRHHSA-N	2	0	478.681	3.211	50	0		JGAARP
C[N@@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc(-c4ccccc4)cc2)CC3)C1	ZINC000014881786	523838265	/nfs/dbraw/zinc/83/82/65/523838265.db2.gz	MLYBRAMALWPJNE-VWLOTQADSA-N	2	0	472.637	3.004	50	0		JGAARP
Cc1c(C(=O)NCC2CC[NH+](CCc3cccs3)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12	ZINC000033048313	525606377	/nfs/dbraw/zinc/60/63/77/525606377.db2.gz	WBVLXXTUOLTFIK-UHFFFAOYSA-N	2	0	498.722	3.498	50	0		JGAARP
O=C1C[C@@H]([NH2+]CC2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]CC3CCCCC3)C2=O)cc1	ZINC000008412412	554577623	/nfs/dbraw/zinc/57/76/23/554577623.db2.gz	NJZJQHYFJHOXSA-PSWAGMNNSA-N	2	0	494.636	3.290	50	0		JGAARP
O[C@@H](C[NH2+]Cc1ccc(C[NH2+]C[C@H](O)COCc2ccccc2)cc1)COCc1ccccc1	ZINC000012540262	556013924	/nfs/dbraw/zinc/01/39/24/556013924.db2.gz	JDOJTOCUVFSBGN-NSOVKSMOSA-N	2	0	464.606	3.021	50	0		JGAARP
O=C1C[C@@H]([NH2+]CC2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]CC3CCCCC3)C2=O)cc1	ZINC000108820176	569859646	/nfs/dbraw/zinc/85/96/46/569859646.db2.gz	NJZJQHYFJHOXSA-DNQXCXABSA-N	2	0	494.636	3.290	50	0		JGAARP
COc1ccc(Cn2c(C[N@@H+]3CCC[C@@H](C(=O)N4CC[NH2+][C@@H](C)C4)C3)nc3ccccc32)cc1	ZINC000253603606	570104369	/nfs/dbraw/zinc/10/43/69/570104369.db2.gz	LPAQKOAXBUOSOC-RBBKRZOGSA-N	2	0	461.610	3.126	50	0		JGAARP
COc1ccc(Cn2c(C[N@@H+]3CCC[C@@H](C(=O)N4CC[NH2+][C@H](C)C4)C3)nc3ccccc32)cc1	ZINC000253603601	570104415	/nfs/dbraw/zinc/10/44/15/570104415.db2.gz	LPAQKOAXBUOSOC-IFMALSPDSA-N	2	0	461.610	3.126	50	0		JGAARP
CC1=C(C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O	ZINC000021868394	520797328	/nfs/dbraw/zinc/79/73/28/520797328.db2.gz	OFADJQIHKOFMLV-NHCUHLMSSA-N	2	0	453.627	3.379	50	0	biogenic	JGAARP
COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[NH+](C)C)C[C@H](COc3cccc(F)c3)C2)cc1OC	ZINC000014732769	524042116	/nfs/dbraw/zinc/04/21/16/524042116.db2.gz	RAFUAADOVIJFHF-LEWJYISDSA-N	2	0	473.589	3.038	50	0		JGAARP
Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)CCc3nc(C4=CC[N@H+](C)CC4)no3)CC2)c1	ZINC000033069183	524100251	/nfs/dbraw/zinc/10/02/51/524100251.db2.gz	FDQVTRCZXBOLAE-UHFFFAOYSA-N	2	0	451.615	3.366	50	0		JGAARP
Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)CCc2nc(C3=CC[N@H+](C)CC3)no2)CC1	ZINC000033069172	524734685	/nfs/dbraw/zinc/73/46/85/524734685.db2.gz	VJNXIWPIIRRXNU-UHFFFAOYSA-N	2	0	487.048	3.011	50	0		JGAARP
CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]Cc3ccc(OC)cc3OC)s2)CC1	ZINC000009265789	555041710	/nfs/dbraw/zinc/04/17/10/555041710.db2.gz	QAFHRPWGHYYJIC-UHFFFAOYSA-N	2	0	456.616	3.168	50	0		JGAARP
CCC[NH+](CCC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1	ZINC000013573755	555512098	/nfs/dbraw/zinc/51/20/98/555512098.db2.gz	WJZMZLBMNPFKFU-UHFFFAOYSA-N	2	0	482.673	3.252	50	0		JGAARP
CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3ccc(OC)c4ccccc34)C[C@H]2C(=O)NCCOC)CC1	ZINC000020166041	555677404	/nfs/dbraw/zinc/67/74/04/555677404.db2.gz	MGVMBBNNGJFOKB-GJZUVCINSA-N	2	0	482.669	3.018	50	0		JGAARP
C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2	ZINC000011969015	555872889	/nfs/dbraw/zinc/87/28/89/555872889.db2.gz	ABQUMOHKQZKJIV-FQEVSTJZSA-N	2	0	484.648	3.427	50	0		JGAARP
C[C@H](C1CCN(C(=O)CC[N@H+]2Cc3cc(Cl)ccc3O[C@H](C)C2)CC1)[NH+]1CCOCC1	ZINC000012162105	555931266	/nfs/dbraw/zinc/93/12/66/555931266.db2.gz	JOGGURQWQNYTPZ-RTBURBONSA-N	2	0	450.023	3.272	50	0		JGAARP
O[C@H](C[NH2+]Cc1ccc(C[NH2+]C[C@@H](O)COCc2ccccc2)cc1)COCc1ccccc1	ZINC000012540259	556013985	/nfs/dbraw/zinc/01/39/85/556013985.db2.gz	JDOJTOCUVFSBGN-VSGBNLITSA-N	2	0	464.606	3.021	50	0		JGAARP
CCC[NH+](CC1CC1)[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([N@H+](CCC)CC4CC4)C3=O)cc2)C1=O	ZINC000017166634	556230165	/nfs/dbraw/zinc/23/01/65/556230165.db2.gz	DNQLRXCCTIPAPK-ZEQRLZLVSA-N	2	0	494.636	3.194	50	0		JGAARP
C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccccc2F)CC1	ZINC000299790815	570177036	/nfs/dbraw/zinc/17/70/36/570177036.db2.gz	CPGDUODWUCWIPD-AZGAKELHSA-N	2	0	452.618	3.360	50	0		JGAARP
CCC[NH+]1CCN(c2nnc(-n3cccc3CN3CC[NH+](C4CCCCC4)CC3)s2)CC1	ZINC000021880809	519861162	/nfs/dbraw/zinc/86/11/62/519861162.db2.gz	SFNVFLNKUQWFTC-UHFFFAOYSA-N	2	0	457.692	3.311	50	0		JGAARP
CC[NH+]1CCN(c2ncnc3sc(C(=O)N4CC[NH+](C5CCCCC5)CC4)c(C)c32)CC1	ZINC000033048352	521701740	/nfs/dbraw/zinc/70/17/40/521701740.db2.gz	PWJYAJOQUCLOSN-UHFFFAOYSA-N	2	0	456.660	3.232	50	0		JGAARP
Cc1c(C(=O)NCCC[N@@H+](C)Cc2ccccc2)sc2ncnc(N3CC[NH+](C)CC3)c12	ZINC000033048224	525609539	/nfs/dbraw/zinc/60/95/39/525609539.db2.gz	VPOLQAUMYHYPRF-UHFFFAOYSA-N	2	0	452.628	3.003	50	0		JGAARP
CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]Cc3cc(OC)ccc3OC)s2)CC1	ZINC000009265790	555041729	/nfs/dbraw/zinc/04/17/29/555041729.db2.gz	NFCNZOYGVVHGIZ-UHFFFAOYSA-N	2	0	456.616	3.168	50	0		JGAARP
CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1C[NH+]([C@@H](C)CCc1ccc(OC)cc1)CC2	ZINC000014536730	555826103	/nfs/dbraw/zinc/82/61/03/555826103.db2.gz	TWIOSUZMKRTELR-GMAHTHKFSA-N	2	0	497.684	3.132	50	0		JGAARP
CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](CC(C)C)C1	ZINC000014543554	555834654	/nfs/dbraw/zinc/83/46/54/555834654.db2.gz	NPAWDSJRVWMPSJ-JBRSBNLGSA-N	2	0	454.659	3.308	50	0		JGAARP
C[C@H](C1CCN(C(=O)CC[N@H+]2Cc3cc(Cl)ccc3O[C@@H](C)C2)CC1)[NH+]1CCOCC1	ZINC000012162112	555931224	/nfs/dbraw/zinc/93/12/24/555931224.db2.gz	JOGGURQWQNYTPZ-RBUKOAKNSA-N	2	0	450.023	3.272	50	0		JGAARP
Cn1c[n+](CCCCCC[n+]2cc([C@H](O)c3ccccc3)n(C)c2)cc1[C@H](O)c1ccccc1	ZINC000016034885	556118726	/nfs/dbraw/zinc/11/87/26/556118726.db2.gz	AQXXFQBXCUDWBS-VSGBNLITSA-N	2	0	460.622	3.363	50	0		JGAARP
CCC[NH+](CC1CC1)[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([N@H+](CCC)CC4CC4)C3=O)cc2)C1=O	ZINC000169620552	569868373	/nfs/dbraw/zinc/86/83/73/569868373.db2.gz	DNQLRXCCTIPAPK-DNQXCXABSA-N	2	0	494.636	3.194	50	0		JGAARP
COc1ccccc1CCNC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CC[NH+](C)CC1	ZINC000299799686	570177309	/nfs/dbraw/zinc/17/73/09/570177309.db2.gz	XTODROJVOKBOHN-RRPNLBNLSA-N	2	0	478.681	3.272	50	0		JGAARP
C[NH+](CCNC(=O)c1ccc(C(=O)NCC[N@@H+](C)Cc2ccccc2)cc1)Cc1ccccc1	ZINC000004428201	194389888	/nfs/dbraw/zinc/38/98/88/194389888.db2.gz	FUSOZFOKXYRTNU-UHFFFAOYSA-N	2	0	458.606	3.410	50	0		JGAARP
CC[N@H+](CCCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccccc1	ZINC000033048223	521021797	/nfs/dbraw/zinc/02/17/97/521021797.db2.gz	BXKLKBJPHARQGB-UHFFFAOYSA-N	2	0	466.655	3.394	50	0		JGAARP
CCOC(=O)c1c2c(sc1NC(=O)CN(C)C1CC[NH+](C)CC1)C(C)(C)[NH2+]C(C)(C)C2	ZINC000002633093	521414995	/nfs/dbraw/zinc/41/49/95/521414995.db2.gz	DYRPKMBDBFXFII-UHFFFAOYSA-N	2	0	450.649	3.049	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C2	ZINC000014754519	523608956	/nfs/dbraw/zinc/60/89/56/523608956.db2.gz	HZJYTWROGIVPRF-GOSISDBHSA-N	2	0	479.547	3.226	50	0		JGAARP
C[N@@H+]1CCCN(C(=O)CC[C@H]2C[NH+](Cc3cccc4ccccc43)CC[C@H]2N2CCOCC2)CC1	ZINC000014993074	523800874	/nfs/dbraw/zinc/80/08/74/523800874.db2.gz	SRJSHAOVNFPQIK-XTEPFMGCSA-N	2	0	478.681	3.307	50	0		JGAARP
C[NH+](C)CCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cccc(O)c3)CC2)C1=O	ZINC000014535328	555824320	/nfs/dbraw/zinc/82/43/20/555824320.db2.gz	XFFQGIZSUCUHPR-UHFFFAOYSA-N	2	0	464.610	3.185	50	0		JGAARP
COc1ccc(C[NH2+]Cc2[nH]nc3c2CCC3)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1	ZINC000011817279	555831134	/nfs/dbraw/zinc/83/11/34/555831134.db2.gz	OXIOYPJCBMIFFY-NRFANRHFSA-N	2	0	450.583	3.069	50	0		JGAARP
CCC[NH+]1CCC(N2CC[C@@H]([NH+]3CCN(c4ccccc4F)CC3)[C@@H](CCC(=O)OC)C2)CC1	ZINC000014999273	555843652	/nfs/dbraw/zinc/84/36/52/555843652.db2.gz	QYXQLFULUNCHNE-WIOPSUGQSA-N	2	0	474.665	3.466	50	0		JGAARP
O=C1C[C@H]([NH2+]CC2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]CC3CCCCC3)C2=O)cc1	ZINC000018069331	556283426	/nfs/dbraw/zinc/28/34/26/556283426.db2.gz	NJZJQHYFJHOXSA-ZEQRLZLVSA-N	2	0	494.636	3.290	50	0		JGAARP
Cn1cc([C@@H](O)c2ccccc2)[n+](CCCCCC[n+]2cc([C@H](O)c3ccccc3)n(C)c2)c1	ZINC000095115838	569722091	/nfs/dbraw/zinc/72/20/91/569722091.db2.gz	YSSUOBMMTUGPEO-IZLXSDGUSA-N	2	0	460.622	3.363	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169681920	569870912	/nfs/dbraw/zinc/87/09/12/569870912.db2.gz	BZMVDQLVXDFWIR-GMAHTHKFSA-N	2	0	478.534	3.385	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH+]1CCC(Cc3ccccc3)CC1)C2	ZINC000014733044	523610646	/nfs/dbraw/zinc/61/06/46/523610646.db2.gz	IXKGJDPMFAGMTO-DEOSSOPVSA-N	2	0	463.670	3.493	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH2+]CC1C3CC4CC(C3)CC1C4)C2	ZINC000014745650	523610685	/nfs/dbraw/zinc/61/06/85/523610685.db2.gz	QCBJQNXXKDLORL-LZQJVVKJSA-N	2	0	453.675	3.200	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C2	ZINC000014754516	523610813	/nfs/dbraw/zinc/61/08/13/523610813.db2.gz	HZJYTWROGIVPRF-SFHVURJKSA-N	2	0	479.547	3.226	50	0		JGAARP
C[NH+](C)CCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc(O)cc2)C1	ZINC000014743359	524056240	/nfs/dbraw/zinc/05/62/40/524056240.db2.gz	CMSPLLIIYNFPNR-BJKOFHAPSA-N	2	0	478.637	3.026	50	0		JGAARP
C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc(O)cc2)C1	ZINC000014750659	524056553	/nfs/dbraw/zinc/05/65/53/524056553.db2.gz	QZCJHSGYUFXEQP-WIOPSUGQSA-N	2	0	465.638	3.466	50	0		JGAARP
O[C@@H](COc1ccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)cc1)C[NH+]1CCc2ccccc2C1	ZINC000008833894	554731490	/nfs/dbraw/zinc/73/14/90/554731490.db2.gz	SXQYYQFUIJJVEI-VSGBNLITSA-N	2	0	488.628	3.283	50	0		JGAARP
CC[NH+]1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1	ZINC000020531755	555799341	/nfs/dbraw/zinc/79/93/41/555799341.db2.gz	HEJYKCRPCHYNJB-UHFFFAOYSA-N	2	0	453.627	3.175	50	0	biogenic	JGAARP
CC(C)CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2	ZINC000014531335	555818636	/nfs/dbraw/zinc/81/86/36/555818636.db2.gz	MDWVBTGJSVWMTC-UHFFFAOYSA-N	2	0	453.631	3.385	50	0		JGAARP
Cn1c[n+](CCCCCC[n+]2cc([C@@H](O)c3ccccc3)n(C)c2)cc1[C@H](O)c1ccccc1	ZINC000016034884	556118702	/nfs/dbraw/zinc/11/87/02/556118702.db2.gz	AQXXFQBXCUDWBS-HNRBIFIRSA-N	2	0	460.622	3.363	50	0		JGAARP
CC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCC([NH+]5CCCCC5)CC4)c(C)c32)CC1	ZINC000021926759	195334567	/nfs/dbraw/zinc/33/45/67/195334567.db2.gz	KUDXGHUPHJDSAC-UHFFFAOYSA-N	2	0	456.660	3.232	50	0		JGAARP
CC[N@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccccc1	ZINC000033048314	521076127	/nfs/dbraw/zinc/07/61/27/521076127.db2.gz	LGMGRUAPGCUQFU-UHFFFAOYSA-N	2	0	452.628	3.003	50	0		JGAARP
CC[C@@H](C)[N@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1	ZINC000064957326	522089535	/nfs/dbraw/zinc/08/95/35/522089535.db2.gz	SNEBESCNQRAIQE-QGZVFWFLSA-N	2	0	470.643	3.375	50	0		JGAARP
CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH2+]CC1C3CC4CC(C3)CC1C4)C2	ZINC000014745649	523611032	/nfs/dbraw/zinc/61/10/32/523611032.db2.gz	QCBJQNXXKDLORL-OAQUMOLUSA-N	2	0	453.675	3.200	50	0		JGAARP
C[NH+](C)CCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](C3Cc4ccccc4C3)CC2)C1=O	ZINC000014744213	524055695	/nfs/dbraw/zinc/05/56/95/524055695.db2.gz	OPSOZMXMTUUXQL-UHFFFAOYSA-N	2	0	474.649	3.447	50	0		JGAARP
Cn1c[n+](CCCCCC[n+]2cc([C@@H](O)c3ccccc3)n(C)c2)cc1[C@@H](O)c1ccccc1	ZINC000002307513	525400105	/nfs/dbraw/zinc/40/01/05/525400105.db2.gz	AQXXFQBXCUDWBS-NSOVKSMOSA-N	2	0	460.622	3.363	50	0		JGAARP
C[NH+]1CCN(CCNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3cccc(F)c3)CC2)CC1	ZINC000035561578	569704547	/nfs/dbraw/zinc/70/45/47/569704547.db2.gz	CBMMMZIAIOQLTC-UHFFFAOYSA-N	2	0	491.655	3.404	50	0		JGAARP
C[NH+](C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000035871208	569718405	/nfs/dbraw/zinc/71/84/05/569718405.db2.gz	PHUHFXIIKSROFJ-JTHBVZDNSA-N	2	0	460.544	3.246	50	0		JGAARP
COc1cc(CNC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)cc(OC)c1	ZINC000299765028	570175027	/nfs/dbraw/zinc/17/50/27/570175027.db2.gz	ZCUVCEXTSUJUES-LBNVMWSVSA-N	2	0	494.680	3.238	50	0		JGAARP