smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nc(N2CCN(C(=O)C[NH2+]CC(C)C)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000006760610	132315090	/nfs/dbraw/zinc/31/50/90/132315090.db2.gz	ZDIJVAMHVPOZPI-UHFFFAOYSA-N	1	0	413.566	2.261	50	30		HEEARO
C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccccc3F)co2)CC1	ZINC000034677587	518717536	/nfs/dbraw/zinc/71/75/36/518717536.db2.gz	RODRWOXRFTUKRF-GOSISDBHSA-N	1	0	416.497	2.188	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c(OC)c1	ZINC000013691329	558855759	/nfs/dbraw/zinc/85/57/59/558855759.db2.gz	NCMOMQYWDPVSNL-IBGZPJMESA-N	1	0	411.458	2.239	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1ccccc1	ZINC000102731834	560822439	/nfs/dbraw/zinc/82/24/39/560822439.db2.gz	PWULDWCXTVJZBW-NHFXJNLRSA-N	1	0	407.470	2.226	50	30		HEEARO
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102751451	560825612	/nfs/dbraw/zinc/82/56/12/560825612.db2.gz	XGONWBGTPFCYPO-LFVOPCPISA-N	1	0	412.490	2.029	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cc1OC	ZINC000102925457	560834372	/nfs/dbraw/zinc/83/43/72/560834372.db2.gz	LZFKPCQXWOCABY-WOOAAIBNSA-N	1	0	411.458	2.082	50	30		HEEARO
Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)o1	ZINC000104216132	560849493	/nfs/dbraw/zinc/84/94/93/560849493.db2.gz	SJWSTBBPJVWAPZ-GHNGSUTGSA-N	1	0	400.431	2.325	50	30		HEEARO
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000104239409	560849935	/nfs/dbraw/zinc/84/99/35/560849935.db2.gz	SKSPRRKZPINXCG-SELCWUDQSA-N	1	0	400.431	2.280	50	30		HEEARO
N#Cc1ccc(NC(=O)CC[NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1	ZINC000025051443	568739798	/nfs/dbraw/zinc/73/97/98/568739798.db2.gz	BCLUUGLGJZCQIV-UHFFFAOYSA-N	1	0	412.515	2.330	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1	ZINC000004039301	568880023	/nfs/dbraw/zinc/88/00/23/568880023.db2.gz	MAMOXQWWQNHBGJ-LJQANCHMSA-N	1	0	405.458	2.178	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]C1Cc3ccccc3C1)C2	ZINC000014535214	569003107	/nfs/dbraw/zinc/00/31/07/569003107.db2.gz	YEXWLSWPUZCVNF-IBGZPJMESA-N	1	0	406.530	2.156	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1OC)C2	ZINC000014536735	569003108	/nfs/dbraw/zinc/00/31/08/569003108.db2.gz	RJGCVNXKFTYGBX-GOSISDBHSA-N	1	0	410.518	2.197	50	30		HEEARO
Cc1nn(CCC#N)c(C)c1CCC(=O)NCC1([NH+]2CCOCC2)CCCCC1	ZINC000024049805	558586722	/nfs/dbraw/zinc/58/67/22/558586722.db2.gz	MYXZKOKAPQKWNO-UHFFFAOYSA-N	1	0	401.555	2.498	50	30		HEEARO
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH2+]CCO)cc1	ZINC000015080758	558718956	/nfs/dbraw/zinc/71/89/56/558718956.db2.gz	AQTFZNAWFMSCOW-HXUWFJFHSA-N	1	0	410.470	2.246	50	30		HEEARO
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(OCCC[NH+](C)C)CC1	ZINC000072313222	558838462	/nfs/dbraw/zinc/83/84/62/558838462.db2.gz	OMBFMALRFLJHHT-UHFFFAOYSA-N	1	0	412.538	2.110	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000013693426	558856257	/nfs/dbraw/zinc/85/62/57/558856257.db2.gz	PBIGIMUXXQOUIJ-IBGZPJMESA-N	1	0	412.490	2.185	50	30		HEEARO
COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCC[NH+](C)C	ZINC000102737862	560824676	/nfs/dbraw/zinc/82/46/76/560824676.db2.gz	CZZKZCYRNHSTKA-NHFXJNLRSA-N	1	0	424.501	2.475	50	30		HEEARO
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000216186029	568463502	/nfs/dbraw/zinc/46/35/02/568463502.db2.gz	BYUDUTQFDNJUSW-MYGLTJDJSA-N	1	0	406.628	2.200	50	30		HEEARO
C[NH+]1CCN(c2ncccc2CNC(=O)[C@H](C#N)c2ccc3ccccc3n2)CC1	ZINC000095453897	568615834	/nfs/dbraw/zinc/61/58/34/568615834.db2.gz	CCSUBAALAGNKAL-LJQANCHMSA-N	1	0	400.486	2.305	50	30		HEEARO
C[N@H+](CCc1ccccn1)[C@@H]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1O	ZINC000015064446	569004502	/nfs/dbraw/zinc/00/45/02/569004502.db2.gz	LPHHSEZIQTUGSF-DNQXCXABSA-N	1	0	407.558	2.314	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000006787112	569121887	/nfs/dbraw/zinc/12/18/87/569121887.db2.gz	PQOKMZVNJCGOCN-SELCWUDQSA-N	1	0	410.430	2.363	50	30		HEEARO
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH+]3CCN(c4ncccn4)CC3)C(=O)O[C@@H]1C2	ZINC000082051437	569403196	/nfs/dbraw/zinc/40/31/96/569403196.db2.gz	BUWIFPKVTZBSPO-LVDXXPOPSA-N	1	0	412.534	2.126	50	30	biogenic	HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(CC)CC[NH+](CC)CC)C2	ZINC000023146127	519288863	/nfs/dbraw/zinc/28/88/63/519288863.db2.gz	GMSSLRVFYMPNBU-IBGZPJMESA-N	1	0	417.598	2.063	50	30		HEEARO
CCCC[N@H+](C)CC(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1	ZINC000009341260	535211796	/nfs/dbraw/zinc/21/17/96/535211796.db2.gz	CLNBROXAZAWBFC-UHFFFAOYSA-N	1	0	413.566	2.494	50	30		HEEARO
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000102748040	560824261	/nfs/dbraw/zinc/82/42/61/560824261.db2.gz	NERGUCRQURIBHF-LFVOPCPISA-N	1	0	412.490	2.029	50	30		HEEARO
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102751294	560825618	/nfs/dbraw/zinc/82/56/18/560825618.db2.gz	XCMAAYREKGNMBC-WOOAAIBNSA-N	1	0	412.490	2.409	50	30		HEEARO
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000216186073	568463576	/nfs/dbraw/zinc/46/35/76/568463576.db2.gz	BYUDUTQFDNJUSW-LRSLUSHPSA-N	1	0	406.628	2.200	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cccc(F)c1F)C2	ZINC000014741577	569003472	/nfs/dbraw/zinc/00/34/72/569003472.db2.gz	ATUGADZBDYRUEN-INIZCTEOSA-N	1	0	416.472	2.467	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1ccccc1OC)C2	ZINC000014747727	569003590	/nfs/dbraw/zinc/00/35/90/569003590.db2.gz	WTPAHCGMJKQEFM-IBGZPJMESA-N	1	0	424.545	2.240	50	30		HEEARO
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)o1	ZINC000009357406	571251226	/nfs/dbraw/zinc/25/12/26/571251226.db2.gz	ATAPBRRUCMARFS-WOOAAIBNSA-N	1	0	412.442	2.343	50	30		HEEARO
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)o1	ZINC000009357403	571251246	/nfs/dbraw/zinc/25/12/46/571251246.db2.gz	ATAPBRRUCMARFS-LFVOPCPISA-N	1	0	412.442	2.343	50	30		HEEARO
CCc1nc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000006760123	132315122	/nfs/dbraw/zinc/31/51/22/132315122.db2.gz	ALZNSPWNSKIEBB-UHFFFAOYSA-N	1	0	411.550	2.111	50	30		HEEARO
N#CCc1ccc(OC[C@H](O)C[NH2+]C[C@H](c2cccs2)N2CCOCC2)cc1	ZINC000039978413	526486329	/nfs/dbraw/zinc/48/63/29/526486329.db2.gz	NSWSBKVMIPOWAL-UYAOXDASSA-N	1	0	401.532	2.217	50	30		HEEARO
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)o1	ZINC000020219253	558348458	/nfs/dbraw/zinc/34/84/58/558348458.db2.gz	SBZVSXCOWOHGNI-LJQANCHMSA-N	1	0	412.442	2.499	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cc1OC	ZINC000013123260	558517907	/nfs/dbraw/zinc/51/79/07/558517907.db2.gz	BEEYEJORAHPGAW-LJQANCHMSA-N	1	0	411.458	2.239	50	30		HEEARO
NS(=O)(=O)c1ccc(N=NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000004935066	559210151	/nfs/dbraw/zinc/21/01/51/559210151.db2.gz	FLXSMIQOKWFYOA-UHFFFAOYSA-N	1	0	403.464	2.306	50	30		HEEARO
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102751296	560825628	/nfs/dbraw/zinc/82/56/28/560825628.db2.gz	XCMAAYREKGNMBC-LFVOPCPISA-N	1	0	412.490	2.409	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccccc1	ZINC000102883373	560833940	/nfs/dbraw/zinc/83/39/40/560833940.db2.gz	YETKQNNQYNZZNB-YDJIHCHBSA-N	1	0	407.470	2.226	50	30		HEEARO
COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000020393022	568603965	/nfs/dbraw/zinc/60/39/65/568603965.db2.gz	WNZHFAJCFLCUBG-IBGZPJMESA-N	1	0	423.469	2.398	50	30		HEEARO
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CC[NH2+][C@H](C)C3)nc2c1=O	ZINC000072432838	568920309	/nfs/dbraw/zinc/92/03/09/568920309.db2.gz	KJZWWKLUGZCHFX-CQSZACIVSA-N	1	0	411.893	2.436	50	30		HEEARO
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCC[N@@H+]1CCC[C@H](CO)C1	ZINC000670453706	568929126	/nfs/dbraw/zinc/92/91/26/568929126.db2.gz	RYQHYCROXNFJQB-INIZCTEOSA-N	1	0	407.561	2.454	50	30		HEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000006812692	569136584	/nfs/dbraw/zinc/13/65/84/569136584.db2.gz	BPNPJSXPHOUMMH-SELCWUDQSA-N	1	0	400.431	2.280	50	30		HEEARO
N#Cc1cccc(N2CCC([N@@H+]3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)n1	ZINC000082121810	569403593	/nfs/dbraw/zinc/40/35/93/569403593.db2.gz	IXXZVUUMDKUXIN-SFHVURJKSA-N	1	0	404.518	2.345	50	30		HEEARO
C[C@H]1C[NH+](C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C[C@H](C)O1	ZINC000040135643	571188600	/nfs/dbraw/zinc/18/86/00/571188600.db2.gz	DILFVYHXFPWHCJ-ROUUACIJSA-N	1	0	411.550	2.270	50	30		HEEARO
C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCC3CCCCC3)co2)CC1	ZINC000034677484	518728850	/nfs/dbraw/zinc/72/88/50/518728850.db2.gz	ZLFXCQCGKVYWAI-IBGZPJMESA-N	1	0	404.555	2.429	50	30		HEEARO
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000020029285	524173702	/nfs/dbraw/zinc/17/37/02/524173702.db2.gz	MWTGHGXXOATNGX-KRWDZBQOSA-N	1	0	400.431	2.437	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c(OC)c1	ZINC000102741748	560823642	/nfs/dbraw/zinc/82/36/42/560823642.db2.gz	JUAZSVVXPFUAOA-WOOAAIBNSA-N	1	0	411.458	2.082	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c(OC)c1	ZINC000102741746	560823661	/nfs/dbraw/zinc/82/36/61/560823661.db2.gz	JUAZSVVXPFUAOA-LFVOPCPISA-N	1	0	411.458	2.082	50	30		HEEARO
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1cccc(C(F)(F)F)c1=O	ZINC000047010166	560879579	/nfs/dbraw/zinc/87/95/79/560879579.db2.gz	MMJIECQPFYNLCN-UHFFFAOYSA-N	1	0	406.408	2.329	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1	ZINC000004039295	568880005	/nfs/dbraw/zinc/88/00/05/568880005.db2.gz	MAMOXQWWQNHBGJ-IBGZPJMESA-N	1	0	405.458	2.178	50	30		HEEARO
N#Cc1ccc(N2CCC([N@@H+]3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)nc1	ZINC000082120104	569403454	/nfs/dbraw/zinc/40/34/54/569403454.db2.gz	FEJICLDJWSZSRV-LJQANCHMSA-N	1	0	404.518	2.345	50	30		HEEARO
C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCC3CCCCC3)co2)CC1	ZINC000034677485	518718797	/nfs/dbraw/zinc/71/87/97/518718797.db2.gz	ZLFXCQCGKVYWAI-LJQANCHMSA-N	1	0	404.555	2.429	50	30		HEEARO
C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)CC1	ZINC000034677366	518727266	/nfs/dbraw/zinc/72/72/66/518727266.db2.gz	SCKATCOPESMHRG-IBGZPJMESA-N	1	0	416.497	2.188	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1	ZINC000022859957	523560693	/nfs/dbraw/zinc/56/06/93/523560693.db2.gz	IXFNTLXWWUIDIP-OAQYLSRUSA-N	1	0	421.497	2.179	50	30		HEEARO
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCC([NH+]3CCCCC3)CC2)CC1	ZINC000095462699	526497893	/nfs/dbraw/zinc/49/78/93/526497893.db2.gz	NUNWRZWWXHKREU-FQEVSTJZSA-N	1	0	415.607	2.407	50	30		HEEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	ZINC000020533586	558384955	/nfs/dbraw/zinc/38/49/55/558384955.db2.gz	GAWGLYNHWZHVHA-HXUWFJFHSA-N	1	0	424.453	2.303	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH2+]CCO)cc1	ZINC000015080755	558719000	/nfs/dbraw/zinc/71/90/00/558719000.db2.gz	AQTFZNAWFMSCOW-FQEVSTJZSA-N	1	0	410.470	2.246	50	30		HEEARO
CN1CCc2c(C#N)c(SCC[NH+]3CCCCC3)nc(N3CCOCC3)c2C1	ZINC000013728256	558860874	/nfs/dbraw/zinc/86/08/74/558860874.db2.gz	XLNKOGRTQCAVLG-UHFFFAOYSA-N	1	0	401.580	2.356	50	30		HEEARO
COc1cc(Nc2cnc(C#N)c(O[C@H](C)C[NH+](C)C)n2)ncc1-c1cnn(C)c1	ZINC000072318106	559171764	/nfs/dbraw/zinc/17/17/64/559171764.db2.gz	IENLGMOXAQMNEH-CYBMUJFWSA-N	1	0	408.466	2.225	50	30	in-vitro	HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	ZINC000100426114	559200131	/nfs/dbraw/zinc/20/01/31/559200131.db2.gz	BNPIMZAIXPNSRD-YDJIHCHBSA-N	1	0	423.469	2.226	50	30		HEEARO
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ncccn2)CC1	ZINC000061999356	560565267	/nfs/dbraw/zinc/56/52/67/560565267.db2.gz	BUWIFPKVTZBSPO-PLFDUVPRSA-N	1	0	412.534	2.126	50	30	biogenic	HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccc(F)c(F)c1)C2	ZINC000014539024	569003086	/nfs/dbraw/zinc/00/30/86/569003086.db2.gz	IUSCKBBVXVKJJA-INIZCTEOSA-N	1	0	416.472	2.467	50	30		HEEARO
C#CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O	ZINC000217610720	569039092	/nfs/dbraw/zinc/03/90/92/569039092.db2.gz	CYDWTTIPFAIBSY-YECIBEDOSA-N	1	0	419.868	2.313	50	30		HEEARO
COc1ccc([C@@H]2CC(=O)Nc3sc(=[NH2+])c4c(N)c(C#N)c(N)nc4c32)cc1OC	ZINC000013122002	569409381	/nfs/dbraw/zinc/40/93/81/569409381.db2.gz	DGBHQVQZJNSRNC-VIFPVBQESA-N	1	0	422.470	2.303	50	30		HEEARO
C=CCN1C(=O)N[C@@H](c2ccsc2)C(C(=O)OCC)=C1CN1CC[NH+](CC)CC1	ZINC000035991754	518841523	/nfs/dbraw/zinc/84/15/23/518841523.db2.gz	JTEAABCMOGOIRT-IBGZPJMESA-N	1	0	418.563	2.455	50	30		HEEARO
C=CCN1C(=O)N[C@H](c2ccsc2)C(C(=O)OCC)=C1CN1CC[NH+](CC)CC1	ZINC000035991755	518841589	/nfs/dbraw/zinc/84/15/89/518841589.db2.gz	JTEAABCMOGOIRT-LJQANCHMSA-N	1	0	418.563	2.455	50	30		HEEARO
COc1ccc(C(=[NH2+])NOC(=O)CCNC(=O)c2ccccc2Br)cc1	ZINC000040227670	523368408	/nfs/dbraw/zinc/36/84/08/523368408.db2.gz	DCRMDYDREZZPQS-UHFFFAOYSA-N	1	0	420.263	2.441	50	30		HEEARO
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020714062	525223880	/nfs/dbraw/zinc/22/38/80/525223880.db2.gz	CRJKEWYKAIUBIC-LJQANCHMSA-N	1	0	410.474	2.242	50	30		HEEARO
CCOc1ccc(NC(=[NH2+])NC(=N)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	ZINC000004643115	558780763	/nfs/dbraw/zinc/78/07/63/558780763.db2.gz	GOYLQXDOPUKJQO-UHFFFAOYSA-N	1	0	407.478	2.466	50	30		HEEARO
C#CC[C@]1(C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747782	559272362	/nfs/dbraw/zinc/27/23/62/559272362.db2.gz	CDIHPOCCCVKTMW-PGRDOPGGSA-N	1	0	407.555	2.252	50	30		HEEARO
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1	ZINC000102872870	560830305	/nfs/dbraw/zinc/83/03/05/560830305.db2.gz	PIWQHXZIUYXHFK-WENBPLFZSA-N	1	0	419.485	2.329	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1cccc(OC)c1)C2	ZINC000014540661	569002973	/nfs/dbraw/zinc/00/29/73/569002973.db2.gz	UYTSZHFPEGLVOY-IBGZPJMESA-N	1	0	424.545	2.240	50	30		HEEARO
N#Cc1cccc(N2CCC([N@@H+]3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)n1	ZINC000082121602	569403499	/nfs/dbraw/zinc/40/34/99/569403499.db2.gz	DWHLVAPUVNBSDJ-IBGZPJMESA-N	1	0	404.518	2.345	50	30		HEEARO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCN(CC)CC)C2	ZINC000023153590	519289433	/nfs/dbraw/zinc/28/94/33/519289433.db2.gz	UQFHDFAXCNJGFX-KRWDZBQOSA-N	1	0	405.612	2.047	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cc1OC	ZINC000020219531	523556887	/nfs/dbraw/zinc/55/68/87/523556887.db2.gz	OIMKABKKOOZTSM-LJQANCHMSA-N	1	0	411.458	2.239	50	30		HEEARO
O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(O)cc1	ZINC000025179916	526267893	/nfs/dbraw/zinc/26/78/93/526267893.db2.gz	GJDATSMEUKLBAX-GOSISDBHSA-N	1	0	416.861	2.206	50	30		HEEARO
Cc1oc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1S(=O)(=O)N1CCCCC1	ZINC000040286941	526752284	/nfs/dbraw/zinc/75/22/84/526752284.db2.gz	JBAKIJVFQVSVCV-UHFFFAOYSA-N	1	0	407.496	2.263	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@@H]1c1ccccc1)c1ccc(F)cc1	ZINC000027026037	527672560	/nfs/dbraw/zinc/67/25/60/527672560.db2.gz	ANBCVAMMLFHQKR-HXUWFJFHSA-N	1	0	409.461	2.309	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	ZINC000013127645	558519456	/nfs/dbraw/zinc/51/94/56/558519456.db2.gz	IJZMDZYADLSZRP-HXUWFJFHSA-N	1	0	423.469	2.383	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)c(OC)c1	ZINC000013731251	558861137	/nfs/dbraw/zinc/86/11/37/558861137.db2.gz	RVFPIUYMLZBCNE-IBGZPJMESA-N	1	0	411.458	2.239	50	30		HEEARO
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCC([NH+]3CC=CC3)CC2)cc1	ZINC000101658406	560798050	/nfs/dbraw/zinc/79/80/50/560798050.db2.gz	WSJKATPUMQHXMF-UHFFFAOYSA-N	1	0	404.536	2.361	50	30		HEEARO
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000102748037	560824195	/nfs/dbraw/zinc/82/41/95/560824195.db2.gz	NERGUCRQURIBHF-WOOAAIBNSA-N	1	0	412.490	2.029	50	30		HEEARO
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000216186113	568463577	/nfs/dbraw/zinc/46/35/77/568463577.db2.gz	BYUDUTQFDNJUSW-CMOCDZPBSA-N	1	0	406.628	2.200	50	30		HEEARO
CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)c1	ZINC000003198286	568861081	/nfs/dbraw/zinc/86/10/81/568861081.db2.gz	CNSOLNAAQWMKFG-UHFFFAOYSA-O	1	0	422.486	2.330	50	30		HEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c1C	ZINC000004040157	568880008	/nfs/dbraw/zinc/88/00/08/568880008.db2.gz	CGOWAJMRKZSERN-KRWDZBQOSA-N	1	0	415.446	2.151	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(F)c(F)c1)C2	ZINC000014539023	569002875	/nfs/dbraw/zinc/00/28/75/569002875.db2.gz	IUSCKBBVXVKJJA-MRXNPFEDSA-N	1	0	416.472	2.467	50	30		HEEARO
C#CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCc2ccccc21	ZINC000047406035	518254956	/nfs/dbraw/zinc/25/49/56/518254956.db2.gz	TXFOIYCBWFVCRG-NRFANRHFSA-N	1	0	411.527	2.498	50	30		HEEARO
C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1	ZINC000034678411	518718239	/nfs/dbraw/zinc/71/82/39/518718239.db2.gz	IPUOPMHQEIGXPC-GOSISDBHSA-N	1	0	414.506	2.380	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1	ZINC000013690445	558855594	/nfs/dbraw/zinc/85/55/94/558855594.db2.gz	GALMACUIZDIDHL-GOSISDBHSA-N	1	0	400.454	2.316	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c(OC)c1	ZINC000013691328	558855836	/nfs/dbraw/zinc/85/58/36/558855836.db2.gz	NCMOMQYWDPVSNL-LJQANCHMSA-N	1	0	411.458	2.239	50	30		HEEARO
O=c1c(C=[NH+]CCN2CC[NH2+]CC2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000096572776	559111365	/nfs/dbraw/zinc/11/13/65/559111365.db2.gz	KVCXMMBHQLNZRQ-LFVJCYFKSA-N	1	0	420.473	2.065	50	30		HEEARO
C#CC[C@@]1(C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747860	559272346	/nfs/dbraw/zinc/27/23/46/559272346.db2.gz	CDIHPOCCCVKTMW-GCJKJVERSA-N	1	0	407.555	2.252	50	30		HEEARO
C#CC[C@@]1(C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747805	559272388	/nfs/dbraw/zinc/27/23/88/559272388.db2.gz	CDIHPOCCCVKTMW-AVRDEDQJSA-N	1	0	407.555	2.252	50	30		HEEARO
Cc1cc2nc3c(nc2cc1[NH+]=CN(C)C)[nH]c(=O)n(CCc1ccccc1)c3=O	ZINC000101321728	560791754	/nfs/dbraw/zinc/79/17/54/560791754.db2.gz	VEXIVUNQEGSZRT-YDZHTSKRSA-N	1	0	402.458	2.406	50	30		HEEARO
COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000102539724	560814054	/nfs/dbraw/zinc/81/40/54/560814054.db2.gz	LVDGYIHZPNOLJB-WOOAAIBNSA-N	1	0	423.469	2.242	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1F	ZINC000102735684	560822865	/nfs/dbraw/zinc/82/28/65/560822865.db2.gz	PSLDOHDOYHOSLJ-GHNGSUTGSA-N	1	0	400.454	2.159	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1	ZINC000102751857	560825579	/nfs/dbraw/zinc/82/55/79/560825579.db2.gz	LNPPBXRGOODVKL-SELCWUDQSA-N	1	0	400.454	2.159	50	30		HEEARO
C#CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O	ZINC000103012436	560836574	/nfs/dbraw/zinc/83/65/74/560836574.db2.gz	CYDWTTIPFAIBSY-OEBNWMLRSA-N	1	0	419.868	2.313	50	30		HEEARO
Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)o1	ZINC000104216127	560849517	/nfs/dbraw/zinc/84/95/17/560849517.db2.gz	SJWSTBBPJVWAPZ-SELCWUDQSA-N	1	0	400.431	2.325	50	30		HEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)c1C	ZINC000004040161	568880013	/nfs/dbraw/zinc/88/00/13/568880013.db2.gz	CGOWAJMRKZSERN-QGZVFWFLSA-N	1	0	415.446	2.151	50	30		HEEARO
C=CCOc1ccccc1C[N@H+]1CCc2nnc(CCNC(=O)c3ccco3)n2CC1	ZINC000020118855	569018695	/nfs/dbraw/zinc/01/86/95/569018695.db2.gz	KLCIGHRKNMWPMJ-UHFFFAOYSA-N	1	0	421.501	2.467	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)cc1OC	ZINC000006294699	569038234	/nfs/dbraw/zinc/03/82/34/569038234.db2.gz	ALJDVWXNULXVRM-SELCWUDQSA-N	1	0	400.431	2.280	50	30		HEEARO
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000006812715	569136636	/nfs/dbraw/zinc/13/66/36/569136636.db2.gz	PQRUBURHFQREJI-HVESIFNPSA-N	1	0	400.431	2.280	50	30		HEEARO
C=CCOc1ccccc1C[N@H+]1CCc2nnc(CCNC(=O)C3CCC3)n2CC1	ZINC000020911199	519070303	/nfs/dbraw/zinc/07/03/03/519070303.db2.gz	IPIKNIIUUYXTSH-UHFFFAOYSA-N	1	0	409.534	2.360	50	30		HEEARO
COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN2CC(=O)[O+]=N2)c(F)c1	ZINC000011769454	525277275	/nfs/dbraw/zinc/27/72/75/525277275.db2.gz	JIISQHUQLZUOOB-JOCHJYFZSA-O	1	0	423.424	2.471	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1OC	ZINC000102730458	560822350	/nfs/dbraw/zinc/82/23/50/560822350.db2.gz	DYEQJJDGKNGZHE-WOOAAIBNSA-N	1	0	411.458	2.082	50	30		HEEARO
COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000102742467	560823597	/nfs/dbraw/zinc/82/35/97/560823597.db2.gz	ZTUHMUCIKBHNMX-LFVOPCPISA-N	1	0	410.474	2.085	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccs1	ZINC000102742029	560823624	/nfs/dbraw/zinc/82/36/24/560823624.db2.gz	VLSOWNSQRRVADR-GROYHEBESA-N	1	0	402.520	2.472	50	30		HEEARO
COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102751469	560825631	/nfs/dbraw/zinc/82/56/31/560825631.db2.gz	QBEPZWBEKDMQDD-YDJIHCHBSA-N	1	0	424.501	2.475	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]C1Cc3ccccc3C1)C2	ZINC000014535215	569002859	/nfs/dbraw/zinc/00/28/59/569002859.db2.gz	YEXWLSWPUZCVNF-LJQANCHMSA-N	1	0	406.530	2.156	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccc(F)cc1)C2	ZINC000014542374	569003006	/nfs/dbraw/zinc/00/30/06/569003006.db2.gz	ZVNZCZIDDXFJDB-LJQANCHMSA-N	1	0	412.509	2.370	50	30		HEEARO
CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024192890	524054922	/nfs/dbraw/zinc/05/49/22/524054922.db2.gz	MBPUJUIDVJWKNI-XMMPIXPASA-N	1	0	419.481	2.347	50	30		HEEARO
CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024192889	524055196	/nfs/dbraw/zinc/05/51/96/524055196.db2.gz	MBPUJUIDVJWKNI-DEOSSOPVSA-N	1	0	419.481	2.347	50	30		HEEARO
C[C@H]1CCc2c(C#N)c(NC(=O)CCN3CC[NH+](CCCCO)CC3)sc2C1	ZINC000072308787	558770972	/nfs/dbraw/zinc/77/09/72/558770972.db2.gz	NQNLGPDGXGMGFO-INIZCTEOSA-N	1	0	404.580	2.463	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1F	ZINC000013719318	558859359	/nfs/dbraw/zinc/85/93/59/558859359.db2.gz	GALJLPHNNRWDBF-SFHVURJKSA-N	1	0	400.454	2.316	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccc(F)cc1)c1ccccc1	ZINC000019359889	558876109	/nfs/dbraw/zinc/87/61/09/558876109.db2.gz	ACTWJACOHNEVMI-FQEVSTJZSA-N	1	0	409.461	2.309	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@@H]1c1ccc(F)cc1)c1ccccc1	ZINC000019366392	558877006	/nfs/dbraw/zinc/87/70/06/558877006.db2.gz	ACTWJACOHNEVMI-HXUWFJFHSA-N	1	0	409.461	2.309	50	30		HEEARO
C#CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000100162499	559167383	/nfs/dbraw/zinc/16/73/83/559167383.db2.gz	CYDWTTIPFAIBSY-HFZRNFMZSA-N	1	0	419.868	2.313	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2)cc1	ZINC000102702481	560820343	/nfs/dbraw/zinc/82/03/43/560820343.db2.gz	FMKJZDGSFDEOEF-MRJHHRETSA-N	1	0	421.497	2.022	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1c(F)cccc1F)C2	ZINC000014533992	569002997	/nfs/dbraw/zinc/00/29/97/569002997.db2.gz	XKJGHXQEMFQYGO-OAHLLOKOSA-N	1	0	416.472	2.467	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	ZINC000006275590	569036875	/nfs/dbraw/zinc/03/68/75/569036875.db2.gz	GEKUYNLRHBBPAM-NHFXJNLRSA-N	1	0	423.469	2.226	50	30		HEEARO
C#CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCc2ccccc21	ZINC000047406034	518255861	/nfs/dbraw/zinc/25/58/61/518255861.db2.gz	TXFOIYCBWFVCRG-OAQYLSRUSA-N	1	0	411.527	2.498	50	30		HEEARO
C=CCN1C(=O)c2ccc(C(=O)Nc3ccccc3N3CC[NH+](C)CC3)cc2C1=O	ZINC000032675955	518850967	/nfs/dbraw/zinc/85/09/67/518850967.db2.gz	FUWKSYRBXJRGHK-UHFFFAOYSA-N	1	0	404.470	2.473	50	30		HEEARO
C=CCn1c(C(=O)NCC[NH+]2CCCCC2)cc2cc(S(=O)(=O)N(C)C)ccc21	ZINC000035561466	519165388	/nfs/dbraw/zinc/16/53/88/519165388.db2.gz	UKYOZYUSJCAWMC-UHFFFAOYSA-N	1	0	418.563	2.293	50	30		HEEARO
CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000024147392	521754572	/nfs/dbraw/zinc/75/45/72/521754572.db2.gz	XWEBBMPMFYQCHS-QHCPKHFHSA-N	1	0	423.444	2.096	50	30		HEEARO
CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000024147396	521755811	/nfs/dbraw/zinc/75/58/11/521755811.db2.gz	XWEBBMPMFYQCHS-HSZRJFAPSA-N	1	0	423.444	2.096	50	30		HEEARO
Cc1oc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1S(=O)(=O)N1CCCC1	ZINC000040283580	526752642	/nfs/dbraw/zinc/75/26/42/526752642.db2.gz	OVIYYPLTAICQBU-UHFFFAOYSA-N	1	0	407.496	2.263	50	30		HEEARO
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000020029286	558323630	/nfs/dbraw/zinc/32/36/30/558323630.db2.gz	MWTGHGXXOATNGX-QGZVFWFLSA-N	1	0	400.431	2.437	50	30		HEEARO
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013682734	558854710	/nfs/dbraw/zinc/85/47/10/558854710.db2.gz	LSLKIZJAMUMVGS-IBGZPJMESA-N	1	0	412.490	2.185	50	30		HEEARO
CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(S(=O)(=O)NC)cc1	ZINC000004785872	559063868	/nfs/dbraw/zinc/06/38/68/559063868.db2.gz	PGDAEBLFDMCJQB-AXLWCPOOSA-N	1	0	401.579	2.372	50	30		HEEARO
COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000102742465	560823638	/nfs/dbraw/zinc/82/36/38/560823638.db2.gz	ZTUHMUCIKBHNMX-WOOAAIBNSA-N	1	0	410.474	2.085	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1cccs1)C2	ZINC000014543262	569002972	/nfs/dbraw/zinc/00/29/72/569002972.db2.gz	FZRGULKHGOMFCU-MRXNPFEDSA-N	1	0	400.548	2.293	50	30		HEEARO
CCOC(=O)c1c(C)[nH]nc1C(=O)c1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000005318495	569012583	/nfs/dbraw/zinc/01/25/83/569012583.db2.gz	IGQRZGWOXFBBKX-UHFFFAOYSA-O	1	0	423.405	2.204	50	30		HEEARO
N#Cc1ccc(C[N@H+]2CCCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)cc1	ZINC000012916629	569022387	/nfs/dbraw/zinc/02/23/87/569022387.db2.gz	ZYKXMBJBXJTUIM-UHFFFAOYSA-N	1	0	418.497	2.408	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000006812681	569136545	/nfs/dbraw/zinc/13/65/45/569136545.db2.gz	SVQACIKQBFBAJH-GHNGSUTGSA-N	1	0	410.430	2.363	50	30		HEEARO
COc1c2c(cc3c1[C@@H](C#CCOc1ccccc1C(N)=O)[N+](C)(C)CC3)OCO2	ZINC000012895913	569404819	/nfs/dbraw/zinc/40/48/19/569404819.db2.gz	PRZSPDZDCCTWHL-QGZVFWFLSA-O	1	0	409.462	2.279	50	30	biogenic	HEEARO
C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccccc3F)co2)CC1	ZINC000034677586	518728230	/nfs/dbraw/zinc/72/82/30/518728230.db2.gz	RODRWOXRFTUKRF-SFHVURJKSA-N	1	0	416.497	2.188	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccncc1	ZINC000019880032	524055101	/nfs/dbraw/zinc/05/51/01/524055101.db2.gz	LZRRWXJPPZPEOQ-LJQANCHMSA-N	1	0	409.442	2.340	50	30		HEEARO
O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(O)cc1	ZINC000025179907	526268064	/nfs/dbraw/zinc/26/80/64/526268064.db2.gz	GJDATSMEUKLBAX-SFHVURJKSA-N	1	0	416.861	2.206	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccccn1	ZINC000013124746	558518267	/nfs/dbraw/zinc/51/82/67/558518267.db2.gz	BKVFFAXUQCGAEU-IBGZPJMESA-N	1	0	409.442	2.340	50	30		HEEARO
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccncc1	ZINC000100450250	559202849	/nfs/dbraw/zinc/20/28/49/559202849.db2.gz	AJSVBOSBWQDHMA-WENBPLFZSA-N	1	0	419.485	2.329	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c(OC)c1	ZINC000102748931	560824376	/nfs/dbraw/zinc/82/43/76/560824376.db2.gz	ZQQBTZWKXGRUQV-LFVOPCPISA-N	1	0	411.458	2.082	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccncc1	ZINC000102750309	560825460	/nfs/dbraw/zinc/82/54/60/560825460.db2.gz	OYXUJDCRFCJWRS-SELCWUDQSA-N	1	0	413.499	2.287	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1	ZINC000102926390	560834322	/nfs/dbraw/zinc/83/43/22/560834322.db2.gz	LSJMWFBYZYHLDC-ZMESVYRVSA-N	1	0	405.458	2.021	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cc1OC	ZINC000102925453	560834356	/nfs/dbraw/zinc/83/43/56/560834356.db2.gz	LZFKPCQXWOCABY-LFVOPCPISA-N	1	0	411.458	2.082	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1	ZINC000102928753	560834755	/nfs/dbraw/zinc/83/47/55/560834755.db2.gz	FVHKAOFVHCPMJA-WOOAAIBNSA-N	1	0	412.442	2.424	50	30		HEEARO
CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1NC(=O)C[n+]1cccc(C)c1	ZINC000003398180	568895742	/nfs/dbraw/zinc/89/57/42/568895742.db2.gz	SRYXGIKQJJUEGG-UHFFFAOYSA-O	1	0	421.495	2.271	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccccc1OC)C2	ZINC000014747726	569003649	/nfs/dbraw/zinc/00/36/49/569003649.db2.gz	WTPAHCGMJKQEFM-LJQANCHMSA-N	1	0	424.545	2.240	50	30		HEEARO
N#Cc1cccnc1N1CCC([N@@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1	ZINC000082115618	569403536	/nfs/dbraw/zinc/40/35/36/569403536.db2.gz	DHOZMURYLFYWBI-IBGZPJMESA-N	1	0	404.518	2.345	50	30		HEEARO
N#Cc1cccc(N2CCC([N@@H+]3CCC[C@@H](C(=O)NCc4cccnc4)C3)CC2)n1	ZINC000082121603	569403542	/nfs/dbraw/zinc/40/35/42/569403542.db2.gz	DWHLVAPUVNBSDJ-LJQANCHMSA-N	1	0	404.518	2.345	50	30		HEEARO
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1csc(NC(=O)C2CC2)n1	ZINC000032931306	521749808	/nfs/dbraw/zinc/74/98/08/521749808.db2.gz	HUBZXBLFIQRHND-UHFFFAOYSA-N	1	0	411.531	2.496	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccccc1)c1ccc(F)cc1	ZINC000027026042	527672472	/nfs/dbraw/zinc/67/24/72/527672472.db2.gz	ANBCVAMMLFHQKR-FQEVSTJZSA-N	1	0	409.461	2.309	50	30		HEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000020264397	558352449	/nfs/dbraw/zinc/35/24/49/558352449.db2.gz	MYRFJNNQQBKLCR-SFHVURJKSA-N	1	0	400.431	2.437	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	ZINC000013127643	558519365	/nfs/dbraw/zinc/51/93/65/558519365.db2.gz	IJZMDZYADLSZRP-FQEVSTJZSA-N	1	0	423.469	2.383	50	30		HEEARO
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000013693427	558856309	/nfs/dbraw/zinc/85/63/09/558856309.db2.gz	PBIGIMUXXQOUIJ-LJQANCHMSA-N	1	0	412.490	2.185	50	30		HEEARO
COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013724225	558860256	/nfs/dbraw/zinc/86/02/56/558860256.db2.gz	AISDZLJYXFODAM-LJQANCHMSA-N	1	0	410.474	2.242	50	30		HEEARO
O=c1c(C=[NH+]CCN2CC[NH2+]CC2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000100478215	559207892	/nfs/dbraw/zinc/20/78/92/559207892.db2.gz	KVCXMMBHQLNZRQ-JLPGSUDCSA-N	1	0	420.473	2.065	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1OC	ZINC000005576895	560624757	/nfs/dbraw/zinc/62/47/57/560624757.db2.gz	HAHKPTAUTXGZPA-WOOAAIBNSA-N	1	0	411.458	2.082	50	30		HEEARO
COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102742437	560823657	/nfs/dbraw/zinc/82/36/57/560823657.db2.gz	QJOBIZRZDCRLQV-LFVOPCPISA-N	1	0	410.474	2.085	50	30		HEEARO
O=c1c(C=[NH+]CCN2CC[NH2+]CC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000106520686	560892242	/nfs/dbraw/zinc/89/22/42/560892242.db2.gz	XDGZCYCRTWQMAK-KSEXSDGBSA-N	1	0	424.452	2.118	50	30		HEEARO
N#Cc1ccc(CN2CCN(CC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)CC2)cc1	ZINC000024969308	568516015	/nfs/dbraw/zinc/51/60/15/568516015.db2.gz	IGAMRFRPFAZOSV-DEOSSOPVSA-N	1	0	417.557	2.067	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)cc1OC	ZINC000020219440	568594859	/nfs/dbraw/zinc/59/48/59/568594859.db2.gz	YOBVWQDBPZDZRD-SFHVURJKSA-N	1	0	400.431	2.437	50	30		HEEARO
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(c4ncccn4)CC3)C(=O)O[C@@H]1C2	ZINC000082051435	569403219	/nfs/dbraw/zinc/40/32/19/569403219.db2.gz	BUWIFPKVTZBSPO-SWHURZOJSA-N	1	0	412.534	2.126	50	30	biogenic	HEEARO
Cc1cc(C)c(C#N)c(NC[C@@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)n1	ZINC000299788408	571049711	/nfs/dbraw/zinc/04/97/11/571049711.db2.gz	SEUVXTIYSZWABT-HXUWFJFHSA-N	1	0	411.550	2.331	50	30		HEEARO
C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1	ZINC000034678412	518728572	/nfs/dbraw/zinc/72/85/72/518728572.db2.gz	IPUOPMHQEIGXPC-SFHVURJKSA-N	1	0	414.506	2.380	50	30		HEEARO
C=CCN1C(=O)N[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CC[NH+](C)CC1	ZINC000035991419	518839407	/nfs/dbraw/zinc/83/94/07/518839407.db2.gz	YZWIBYSTWNRNEZ-FQEVSTJZSA-N	1	0	416.497	2.143	50	30		HEEARO
COc1ccc(NC(=[NH2+])Nc2nc(CSc3nnc(C)s3)cc(=O)[nH]2)cc1	ZINC000003770907	557498585	/nfs/dbraw/zinc/49/85/85/557498585.db2.gz	ZSPLVCOBGUAUGK-UHFFFAOYSA-N	1	0	403.493	2.289	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c(OC)c1	ZINC000013718687	558859437	/nfs/dbraw/zinc/85/94/37/558859437.db2.gz	VUWXHBHQXPFFFG-SFHVURJKSA-N	1	0	400.431	2.437	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1	ZINC000102484748	560811743	/nfs/dbraw/zinc/81/17/43/560811743.db2.gz	QSZYTHVCIJAMGE-ZMESVYRVSA-N	1	0	405.458	2.021	50	30		HEEARO
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102751449	560825573	/nfs/dbraw/zinc/82/55/73/560825573.db2.gz	XGONWBGTPFCYPO-WOOAAIBNSA-N	1	0	412.490	2.029	50	30		HEEARO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@]23c2ccccc2N(C)C3=O)o1	ZINC000102887486	560832812	/nfs/dbraw/zinc/83/28/12/560832812.db2.gz	NLIBFRQGGOJYKB-KQTUZLTBSA-N	1	0	423.469	2.092	50	30		HEEARO
C=CCn1c(=O)c2nc(C(=O)NC3CC[NH2+]CC3)cn2cc1-c1ccccc1Cl	ZINC000072421966	568920606	/nfs/dbraw/zinc/92/06/06/568920606.db2.gz	RDEMQABDPYMPCI-UHFFFAOYSA-N	1	0	411.893	2.484	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1cccs1)C2	ZINC000014543261	569002959	/nfs/dbraw/zinc/00/29/59/569002959.db2.gz	FZRGULKHGOMFCU-INIZCTEOSA-N	1	0	400.548	2.293	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(F)c1F)C2	ZINC000014741576	569003557	/nfs/dbraw/zinc/00/35/57/569003557.db2.gz	ATUGADZBDYRUEN-MRXNPFEDSA-N	1	0	416.472	2.467	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(F)cc1F)C2	ZINC000014755278	569003598	/nfs/dbraw/zinc/00/35/98/569003598.db2.gz	IXKOEGHSUZAJAJ-QGZVFWFLSA-N	1	0	416.472	2.467	50	30		HEEARO
Cn1c2ccccc2nc1C1=C(N)N(c2ccc(N3CC[NH+](C)CC3)cc2)CC1=O	ZINC000015859748	569015345	/nfs/dbraw/zinc/01/53/45/569015345.db2.gz	XXIDKMNQAINUDC-UHFFFAOYSA-N	1	0	402.502	2.042	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020714058	525393023	/nfs/dbraw/zinc/39/30/23/525393023.db2.gz	CRJKEWYKAIUBIC-IBGZPJMESA-N	1	0	410.474	2.242	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	ZINC000020219345	558348436	/nfs/dbraw/zinc/34/84/36/558348436.db2.gz	KYOBASTWZWPBHE-FQEVSTJZSA-N	1	0	423.469	2.383	50	30		HEEARO
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000102749634	560824385	/nfs/dbraw/zinc/82/43/85/560824385.db2.gz	TXZAOVYBDCEXIO-LFVOPCPISA-N	1	0	412.490	2.029	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000102737570	560824631	/nfs/dbraw/zinc/82/46/31/560824631.db2.gz	NTCJSKRPQGPOAE-WOOAAIBNSA-N	1	0	410.474	2.085	50	30		HEEARO
COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCC[NH+](C)C	ZINC000102737864	560824664	/nfs/dbraw/zinc/82/46/64/560824664.db2.gz	CZZKZCYRNHSTKA-YDJIHCHBSA-N	1	0	424.501	2.475	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000104239414	560849921	/nfs/dbraw/zinc/84/99/21/560849921.db2.gz	SKSPRRKZPINXCG-GHNGSUTGSA-N	1	0	400.431	2.280	50	30		HEEARO
C=CCC(O)(CC=C)[C@@H](C)[NH2+]Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12	ZINC000012317760	568994589	/nfs/dbraw/zinc/99/45/89/568994589.db2.gz	VBAZHBKFHILGFS-GOSISDBHSA-N	1	0	412.534	2.477	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)cc1OC	ZINC000006294702	569038205	/nfs/dbraw/zinc/03/82/05/569038205.db2.gz	ALJDVWXNULXVRM-GHNGSUTGSA-N	1	0	400.431	2.280	50	30		HEEARO
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)[NH+]3CCCC3)ccc21	ZINC000008964076	571190731	/nfs/dbraw/zinc/19/07/31/571190731.db2.gz	KAJYPKCEBPMHNX-QFIPXVFZSA-N	1	0	417.513	2.442	50	30		HEEARO
Cc1nc(N2CCN(C(=O)C[NH+]3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000006755107	132315002	/nfs/dbraw/zinc/31/50/02/132315002.db2.gz	VTYDAWPZFSJUOI-UHFFFAOYSA-N	1	0	411.550	2.248	50	30		HEEARO
C=CCn1c2ccccc2n(CCC(=O)N2CCC([NH+]3CCCCC3)CC2)c(=O)c1=O	ZINC000021663083	519264001	/nfs/dbraw/zinc/26/40/01/519264001.db2.gz	XHMLURFHNBWGSL-UHFFFAOYSA-N	1	0	424.545	2.216	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccc(F)cc1F)C2	ZINC000014755280	519288779	/nfs/dbraw/zinc/28/87/79/519288779.db2.gz	IXKOEGHSUZAJAJ-KRWDZBQOSA-N	1	0	416.472	2.467	50	30		HEEARO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CCN(CC)CC)C2	ZINC000023153589	519289536	/nfs/dbraw/zinc/28/95/36/519289536.db2.gz	UQFHDFAXCNJGFX-QGZVFWFLSA-N	1	0	405.612	2.047	50	30		HEEARO
COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000020676101	524747041	/nfs/dbraw/zinc/74/70/41/524747041.db2.gz	HESIETIKSLESBN-LJQANCHMSA-N	1	0	410.474	2.242	50	30		HEEARO
COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000020676097	524805736	/nfs/dbraw/zinc/80/57/36/524805736.db2.gz	HESIETIKSLESBN-IBGZPJMESA-N	1	0	410.474	2.242	50	30		HEEARO
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1CC[NH+](Cc2ccccn2)CC1	ZINC000053991150	527091944	/nfs/dbraw/zinc/09/19/44/527091944.db2.gz	PGYOOKJMBQNJRP-UHFFFAOYSA-N	1	0	417.517	2.326	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000019883059	558301584	/nfs/dbraw/zinc/30/15/84/558301584.db2.gz	MJAOHXLMNDIZRK-SFHVURJKSA-N	1	0	400.431	2.437	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	ZINC000020219354	558348432	/nfs/dbraw/zinc/34/84/32/558348432.db2.gz	GUIZRWUUWNXIFB-HXUWFJFHSA-N	1	0	423.469	2.383	50	30		HEEARO
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013682738	558854660	/nfs/dbraw/zinc/85/46/60/558854660.db2.gz	LSLKIZJAMUMVGS-LJQANCHMSA-N	1	0	412.490	2.185	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1	ZINC000013732120	558861117	/nfs/dbraw/zinc/86/11/17/558861117.db2.gz	JQVOYVRJJMDXST-SFHVURJKSA-N	1	0	400.454	2.316	50	30		HEEARO
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000101011795	559142707	/nfs/dbraw/zinc/14/27/07/559142707.db2.gz	BYUDUTQFDNJUSW-LNRXMEIDSA-N	1	0	406.628	2.200	50	30		HEEARO
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000102539716	560813985	/nfs/dbraw/zinc/81/39/85/560813985.db2.gz	LVDGYIHZPNOLJB-LFVOPCPISA-N	1	0	423.469	2.242	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)c(OC)c1	ZINC000102745169	560823928	/nfs/dbraw/zinc/82/39/28/560823928.db2.gz	IPOYGDRGJFWKBW-LFVOPCPISA-N	1	0	411.458	2.082	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccncc1	ZINC000102926392	560834317	/nfs/dbraw/zinc/83/43/17/560834317.db2.gz	LSJMWFBYZYHLDC-WENBPLFZSA-N	1	0	405.458	2.021	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)cc1OC	ZINC000020219439	568594978	/nfs/dbraw/zinc/59/49/78/568594978.db2.gz	YOBVWQDBPZDZRD-GOSISDBHSA-N	1	0	400.431	2.437	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1cccc(OC)c1)C2	ZINC000014540660	569002963	/nfs/dbraw/zinc/00/29/63/569002963.db2.gz	UYTSZHFPEGLVOY-LJQANCHMSA-N	1	0	424.545	2.240	50	30		HEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH2+]CCc1ccccc1)C2	ZINC000014742276	569003607	/nfs/dbraw/zinc/00/36/07/569003607.db2.gz	WMBHCIWGANHNTG-FQEVSTJZSA-N	1	0	407.562	2.146	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cc(F)ccc1F)C2	ZINC000014733146	569003627	/nfs/dbraw/zinc/00/36/27/569003627.db2.gz	DRKOVLDFTZYVLT-KRWDZBQOSA-N	1	0	416.472	2.467	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccc(OC)cc1)C2	ZINC000014747534	569003659	/nfs/dbraw/zinc/00/36/59/569003659.db2.gz	LPULZUIJMUCABT-LJQANCHMSA-N	1	0	424.545	2.240	50	30		HEEARO
C[O+]=NN(O)CC(=O)N1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21	ZINC000225400319	569039819	/nfs/dbraw/zinc/03/98/19/569039819.db2.gz	FUTMNSLIWIPMTJ-UHFFFAOYSA-N	1	0	411.847	2.255	50	30		HEEARO
C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CC[NH+](C)CC1	ZINC000035991321	518840778	/nfs/dbraw/zinc/84/07/78/518840778.db2.gz	XRFZGUUVMKHHRS-NRFANRHFSA-N	1	0	412.534	2.312	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	ZINC000020219346	558348328	/nfs/dbraw/zinc/34/83/28/558348328.db2.gz	KYOBASTWZWPBHE-HXUWFJFHSA-N	1	0	423.469	2.383	50	30		HEEARO
N#Cc1c2c(c(N3CCOCC3)nc1N1CCOCC1)C[N@H+](C1CCCCC1)CC2	ZINC000013511283	558835242	/nfs/dbraw/zinc/83/52/42/558835242.db2.gz	NWJIJYKFDLDNEY-UHFFFAOYSA-N	1	0	411.550	2.317	50	30		HEEARO
CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(S(=O)(=O)NC)cc1	ZINC000004785873	559063922	/nfs/dbraw/zinc/06/39/22/559063922.db2.gz	PGDAEBLFDMCJQB-KVMVOAJRSA-N	1	0	401.579	2.372	50	30		HEEARO
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ncccn2)CC1	ZINC000061999354	560565263	/nfs/dbraw/zinc/56/52/63/560565263.db2.gz	BUWIFPKVTZBSPO-FXSVLNLJSA-N	1	0	412.534	2.126	50	30	biogenic	HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1	ZINC000102702489	560820365	/nfs/dbraw/zinc/82/03/65/560820365.db2.gz	FMKJZDGSFDEOEF-JBCNATCCSA-N	1	0	421.497	2.022	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000102749632	560824395	/nfs/dbraw/zinc/82/43/95/560824395.db2.gz	TXZAOVYBDCEXIO-WOOAAIBNSA-N	1	0	412.490	2.029	50	30		HEEARO
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000102737573	560824668	/nfs/dbraw/zinc/82/46/68/560824668.db2.gz	NTCJSKRPQGPOAE-LFVOPCPISA-N	1	0	410.474	2.085	50	30		HEEARO
COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102751468	560825648	/nfs/dbraw/zinc/82/56/48/560825648.db2.gz	QBEPZWBEKDMQDD-NHFXJNLRSA-N	1	0	424.501	2.475	50	30		HEEARO
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000020393025	568604050	/nfs/dbraw/zinc/60/40/50/568604050.db2.gz	WNZHFAJCFLCUBG-LJQANCHMSA-N	1	0	423.469	2.398	50	30		HEEARO
O=C1CCC2(CC[NH+](Cc3cc(C#CCO)cs3)CC2)CN1C[C@H]1CCCO1	ZINC000092021088	568928833	/nfs/dbraw/zinc/92/88/33/568928833.db2.gz	CNDDXQNVZOJYNX-LJQANCHMSA-N	1	0	402.560	2.476	50	30		HEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(F)cc1)C2	ZINC000020256263	569018722	/nfs/dbraw/zinc/01/87/22/569018722.db2.gz	JYLCSDIYKZSIHK-LJQANCHMSA-N	1	0	411.525	2.243	50	30		HEEARO
N#Cc1cccnc1N1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1	ZINC000082115614	569403528	/nfs/dbraw/zinc/40/35/28/569403528.db2.gz	DHOZMURYLFYWBI-LJQANCHMSA-N	1	0	404.518	2.345	50	30		HEEARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)[NH+](C)C)ccc21	ZINC000013008591	569406922	/nfs/dbraw/zinc/40/69/22/569406922.db2.gz	BKHFITLNDAZQBU-NRFANRHFSA-N	1	0	405.502	2.298	50	30		HEEARO
CS(=O)(=O)NC1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	ZINC000010043174	571294398	/nfs/dbraw/zinc/29/43/98/571294398.db2.gz	KFSYVSQRBSJBLJ-UHFFFAOYSA-N	1	0	424.592	2.231	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)c(OC)c1	ZINC000013718686	523555542	/nfs/dbraw/zinc/55/55/42/523555542.db2.gz	VUWXHBHQXPFFFG-GOSISDBHSA-N	1	0	400.431	2.437	50	30		HEEARO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ncccn5)CC4)[C@H]3[C@H]3O[C@@]312	ZINC000061999396	560565297	/nfs/dbraw/zinc/56/52/97/560565297.db2.gz	DJKXKXACTBROJG-REVDCZTESA-N	1	0	412.534	2.124	50	30	biogenic	HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cc1OC	ZINC000020219532	568594887	/nfs/dbraw/zinc/59/48/87/568594887.db2.gz	OIMKABKKOOZTSM-IBGZPJMESA-N	1	0	411.458	2.239	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cccc(OC)c1)C2	ZINC000014542155	569002951	/nfs/dbraw/zinc/00/29/51/569002951.db2.gz	KMOFCFJBMHFUIM-SFHVURJKSA-N	1	0	410.518	2.197	50	30		HEEARO
CN1CC[C@@H]([NH+]2CCC(NC(=O)CN3CCOc4ccc(Cl)cc43)CC2)C1=O	ZINC000328591990	569415211	/nfs/dbraw/zinc/41/52/11/569415211.db2.gz	KZBZUFGOUMWVLM-MRXNPFEDSA-N	1	0	406.914	2.190	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccncc1	ZINC000019880030	558300434	/nfs/dbraw/zinc/30/04/34/558300434.db2.gz	LZRRWXJPPZPEOQ-IBGZPJMESA-N	1	0	409.442	2.340	50	30		HEEARO
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000019883062	558301560	/nfs/dbraw/zinc/30/15/60/558301560.db2.gz	MJAOHXLMNDIZRK-GOSISDBHSA-N	1	0	400.431	2.437	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1OC	ZINC000102730457	560822358	/nfs/dbraw/zinc/82/23/58/560822358.db2.gz	DYEQJJDGKNGZHE-LFVOPCPISA-N	1	0	411.458	2.082	50	30		HEEARO
N#Cc1ccc(CN2CCN(CC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)CC2)cc1	ZINC000024969302	568516023	/nfs/dbraw/zinc/51/60/23/568516023.db2.gz	IGAMRFRPFAZOSV-XMMPIXPASA-N	1	0	417.557	2.067	50	30		HEEARO
C[NH+](C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N	ZINC000012421086	568720761	/nfs/dbraw/zinc/72/07/61/568720761.db2.gz	RRELGDMALUOHHY-UHFFFAOYSA-N	1	0	403.508	2.361	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(OC)c1)C2	ZINC000014542154	569002965	/nfs/dbraw/zinc/00/29/65/569002965.db2.gz	KMOFCFJBMHFUIM-GOSISDBHSA-N	1	0	410.518	2.197	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1ccccc1F)C2	ZINC000014540952	569002978	/nfs/dbraw/zinc/00/29/78/569002978.db2.gz	VOBSPLGROLFYDE-SFHVURJKSA-N	1	0	412.509	2.370	50	30		HEEARO
COc1cccc(N2C[C@@H](C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)CC2=O)c1	ZINC000012824141	569007591	/nfs/dbraw/zinc/00/75/91/569007591.db2.gz	SNPYWHBOQALSIO-FQEVSTJZSA-N	1	0	418.497	2.264	50	30		HEEARO
COc1cccc(CN2CC[N@H+](Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c1	ZINC000104411732	569008686	/nfs/dbraw/zinc/00/86/86/569008686.db2.gz	PZWOKFQLZJDTHB-XMMPIXPASA-N	1	0	408.542	2.498	50	30		HEEARO
COc1cccc(CN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(C#N)cc2)c1	ZINC000035421847	569036224	/nfs/dbraw/zinc/03/62/24/569036224.db2.gz	NRGUXPNPEKILEA-UHFFFAOYSA-N	1	0	406.486	2.031	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	ZINC000006275587	569036853	/nfs/dbraw/zinc/03/68/53/569036853.db2.gz	GEQHQQAXDTVPSW-YDJIHCHBSA-N	1	0	423.469	2.226	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	ZINC000006275589	569036872	/nfs/dbraw/zinc/03/68/72/569036872.db2.gz	GEQHQQAXDTVPSW-NHFXJNLRSA-N	1	0	423.469	2.226	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	ZINC000006275588	569036897	/nfs/dbraw/zinc/03/68/97/569036897.db2.gz	GEKUYNLRHBBPAM-YDJIHCHBSA-N	1	0	423.469	2.226	50	30		HEEARO
C=CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000169693122	569139340	/nfs/dbraw/zinc/13/93/40/569139340.db2.gz	GSOBDHZUUAHYTL-OCAQFLDPSA-N	1	0	401.466	2.208	50	30		HEEARO
C=CCn1c2ccccc2n(CCC(=O)NCCC[NH+]2CCCCCC2)c(=O)c1=O	ZINC000033106760	519263710	/nfs/dbraw/zinc/26/37/10/519263710.db2.gz	PDRWXMSXEPEDRE-UHFFFAOYSA-N	1	0	412.534	2.122	50	30		HEEARO
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cc(Cl)ccc2OC)[nH]c1=O	ZINC000016995452	558811302	/nfs/dbraw/zinc/81/13/02/558811302.db2.gz	YQONOIQZJOHZIW-UHFFFAOYSA-N	1	0	407.858	2.294	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)c(OC)c1	ZINC000013731248	558861172	/nfs/dbraw/zinc/86/11/72/558861172.db2.gz	RVFPIUYMLZBCNE-LJQANCHMSA-N	1	0	411.458	2.239	50	30		HEEARO
C#CC[C@]1(C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747830	559272175	/nfs/dbraw/zinc/27/21/75/559272175.db2.gz	CDIHPOCCCVKTMW-XMSQKQJNSA-N	1	0	407.555	2.252	50	30		HEEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	ZINC000102611246	560818025	/nfs/dbraw/zinc/81/80/25/560818025.db2.gz	JATPAXKHGKXHNY-YDJIHCHBSA-N	1	0	424.453	2.147	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccccc1	ZINC000102731837	560822457	/nfs/dbraw/zinc/82/24/57/560822457.db2.gz	PWULDWCXTVJZBW-YDJIHCHBSA-N	1	0	407.470	2.226	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(F)c1	ZINC000102748192	560824259	/nfs/dbraw/zinc/82/42/59/560824259.db2.gz	NLCXWRNPGLONQM-SELCWUDQSA-N	1	0	400.454	2.159	50	30		HEEARO
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1	ZINC000102872866	560830280	/nfs/dbraw/zinc/83/02/80/560830280.db2.gz	PIWQHXZIUYXHFK-ZMESVYRVSA-N	1	0	419.485	2.329	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccnc1	ZINC000102930914	560835422	/nfs/dbraw/zinc/83/54/22/560835422.db2.gz	LYBYZRSHYXTTAL-ASBZNUFUSA-N	1	0	419.485	2.411	50	30		HEEARO
COC[C@@]12CC[C@@H]([NH+]3CCOCC3)C[C@H]1CCN(c1ccnc(OC)c1C#N)C2	ZINC000095364319	568601758	/nfs/dbraw/zinc/60/17/58/568601758.db2.gz	YNQDJXJCNFNPIB-HMFYCAOWSA-N	1	0	400.523	2.306	50	30		HEEARO
C[NH+]1CCN(c2ccc([N+](=O)[O-])c(/C=N/NC(=S)NCc3ccccc3)c2)CC1	ZINC000005879276	568827771	/nfs/dbraw/zinc/82/77/71/568827771.db2.gz	PGAXNBZOJNLPRP-PXLXIMEGSA-N	1	0	412.519	2.345	50	30		HEEARO
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCC[N@@H+]1CCC[C@@H](CO)C1	ZINC000670453707	568928944	/nfs/dbraw/zinc/92/89/44/568928944.db2.gz	RYQHYCROXNFJQB-MRXNPFEDSA-N	1	0	407.561	2.454	50	30		HEEARO
C=CCN(CC=C)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O	ZINC000011870159	568992435	/nfs/dbraw/zinc/99/24/35/568992435.db2.gz	YCXQNPIRAPIJOA-QFIPXVFZSA-N	1	0	417.937	2.489	50	30		HEEARO
C=CCn1cc(CN2CC[C@@H]([NH+]3CCN(c4ccccc4F)CC3)[C@H](O)C2)c(C)n1	ZINC000011937912	568992659	/nfs/dbraw/zinc/99/26/59/568992659.db2.gz	SLVJFGQDGNTRLS-DHIUTWEWSA-N	1	0	413.541	2.274	50	30		HEEARO
C=CCc1ccccc1OC[C@@H](O)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1	ZINC000252444539	569286087	/nfs/dbraw/zinc/28/60/87/569286087.db2.gz	ZPGIILWHOCAGRU-OALUTQOASA-N	1	0	405.516	2.437	50	30		HEEARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)[NH+](C)C)ccc21	ZINC000013008596	569406944	/nfs/dbraw/zinc/40/69/44/569406944.db2.gz	BKHFITLNDAZQBU-OAQYLSRUSA-N	1	0	405.502	2.298	50	30		HEEARO
C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CC[NH+](C)CC1	ZINC000035991418	518841132	/nfs/dbraw/zinc/84/11/32/518841132.db2.gz	YZWIBYSTWNRNEZ-HXUWFJFHSA-N	1	0	416.497	2.143	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c(OC)c1	ZINC000013693232	558856320	/nfs/dbraw/zinc/85/63/20/558856320.db2.gz	FYRZGNXXNQNIPX-LJQANCHMSA-N	1	0	411.458	2.239	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cc1OC	ZINC000005576845	560624744	/nfs/dbraw/zinc/62/47/44/560624744.db2.gz	HAHKPTAUTXGZPA-LFVOPCPISA-N	1	0	411.458	2.082	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000003766476	568867848	/nfs/dbraw/zinc/86/78/48/568867848.db2.gz	XDQIGFVVWMWQKO-LJQANCHMSA-N	1	0	412.442	2.337	50	30		HEEARO
C=CCN(CC=C)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O	ZINC000011870161	568992426	/nfs/dbraw/zinc/99/24/26/568992426.db2.gz	YCXQNPIRAPIJOA-JOCHJYFZSA-N	1	0	417.937	2.489	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1c(F)cccc1F)C2	ZINC000014533993	569003003	/nfs/dbraw/zinc/00/30/03/569003003.db2.gz	XKJGHXQEMFQYGO-HNNXBMFYSA-N	1	0	416.472	2.467	50	30		HEEARO
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC[NH+](C)C)Cc1cccc(C#N)c1	ZINC000065975205	569307451	/nfs/dbraw/zinc/30/74/51/569307451.db2.gz	OSXUFPCWUOUQAK-UHFFFAOYSA-N	1	0	418.475	2.228	50	30		HEEARO
C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)CC1	ZINC000034677367	518719542	/nfs/dbraw/zinc/71/95/42/518719542.db2.gz	SCKATCOPESMHRG-LJQANCHMSA-N	1	0	416.497	2.188	50	30		HEEARO
COc1ccc(NC(=S)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c(OC)c1	ZINC000004574619	557569115	/nfs/dbraw/zinc/56/91/15/557569115.db2.gz	PHRIPJOFITZAOT-UHFFFAOYSA-N	1	0	406.552	2.427	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccnc1	ZINC000013124726	558518291	/nfs/dbraw/zinc/51/82/91/558518291.db2.gz	MBMFZXINXYCASM-IBGZPJMESA-N	1	0	409.442	2.340	50	30		HEEARO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)o1	ZINC000017208510	560703939	/nfs/dbraw/zinc/70/39/39/560703939.db2.gz	MMDWHOVPEDWVAA-QHCPKHFHSA-N	1	0	423.469	2.249	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1	ZINC000102928751	560834669	/nfs/dbraw/zinc/83/46/69/560834669.db2.gz	FVHKAOFVHCPMJA-LFVOPCPISA-N	1	0	412.442	2.424	50	30		HEEARO
Cc1c(I)cnc(N2CCC([N@H+](C)CCCO)CC2)c1C#N	ZINC000225540726	568772981	/nfs/dbraw/zinc/77/29/81/568772981.db2.gz	KWDHIHZZJRJHLJ-UHFFFAOYSA-N	1	0	414.291	2.149	50	30		HEEARO
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CC[C@H]([NH+](C)C)C3)nc2c1=O	ZINC000072409844	568920630	/nfs/dbraw/zinc/92/06/30/568920630.db2.gz	HQPYMMCGQRCLAJ-INIZCTEOSA-N	1	0	409.490	2.335	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cc(F)cc(F)c1)C2	ZINC000014532527	569003036	/nfs/dbraw/zinc/00/30/36/569003036.db2.gz	CDOWPLBCQZAAQN-GOSISDBHSA-N	1	0	416.472	2.467	50	30		HEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH2+]C1Cc3ccccc3C1)C2	ZINC000014745887	569003612	/nfs/dbraw/zinc/00/36/12/569003612.db2.gz	AGIANANKQSPURP-HXUWFJFHSA-N	1	0	419.573	2.071	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cc(F)ccc1F)C2	ZINC000014733145	569003616	/nfs/dbraw/zinc/00/36/16/569003616.db2.gz	DRKOVLDFTZYVLT-QGZVFWFLSA-N	1	0	416.472	2.467	50	30		HEEARO
C=CCN1C(=O)[C@H]2[C@H](C(C)C)[NH2+][C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O	ZINC000015972003	569005169	/nfs/dbraw/zinc/00/51/69/569005169.db2.gz	RAZNWGIJQLTTON-BKEDOTJMSA-N	1	0	418.291	2.012	50	30		HEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH2+]Cc1ccc(F)cc1)C2	ZINC000020256265	569018787	/nfs/dbraw/zinc/01/87/87/569018787.db2.gz	JYLCSDIYKZSIHK-IBGZPJMESA-N	1	0	411.525	2.243	50	30		HEEARO
C=CCOC[C@H](O)CN(CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3	ZINC000169679294	569126693	/nfs/dbraw/zinc/12/66/93/569126693.db2.gz	KZBYTGROMBBHFP-HUUCEWRRSA-N	1	0	421.563	2.121	50	30		HEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000006812711	569136552	/nfs/dbraw/zinc/13/65/52/569136552.db2.gz	BPNPJSXPHOUMMH-GHNGSUTGSA-N	1	0	400.431	2.280	50	30		HEEARO
C[C@@H]1C[NH+](C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C[C@@H](C)O1	ZINC000040135644	571188547	/nfs/dbraw/zinc/18/85/47/571188547.db2.gz	DILFVYHXFPWHCJ-QZTJIDSGSA-N	1	0	411.550	2.270	50	30		HEEARO
NC(=O)c1ccc[n+](CC(=O)Nc2ccc(Br)cc2Br)c1	ZINC000009398427	571254805	/nfs/dbraw/zinc/25/48/05/571254805.db2.gz	YOGPBCQRKRIFLK-UHFFFAOYSA-O	1	0	414.077	2.237	50	30		HEEARO
N#Cc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CC[NH3+])c4c3)CC2)cc1	ZINC000000579168	132228718	/nfs/dbraw/zinc/22/87/18/132228718.db2.gz	SOHCKWZVTCTQBG-UHFFFAOYSA-N	1	0	403.486	2.268	50	30	investigational	HEEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	ZINC000102611251	560818077	/nfs/dbraw/zinc/81/80/77/560818077.db2.gz	JATPAXKHGKXHNY-NHFXJNLRSA-N	1	0	424.453	2.147	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccs1	ZINC000102742024	560823601	/nfs/dbraw/zinc/82/36/01/560823601.db2.gz	VLSOWNSQRRVADR-HVESIFNPSA-N	1	0	402.520	2.472	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)c(OC)c1	ZINC000102745173	560823935	/nfs/dbraw/zinc/82/39/35/560823935.db2.gz	IPOYGDRGJFWKBW-WOOAAIBNSA-N	1	0	411.458	2.082	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c(OC)c1	ZINC000102748933	560824316	/nfs/dbraw/zinc/82/43/16/560824316.db2.gz	ZQQBTZWKXGRUQV-WOOAAIBNSA-N	1	0	411.458	2.082	50	30		HEEARO
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCC[N@@H+]1CCc2ccccc2C1	ZINC000025115368	568750098	/nfs/dbraw/zinc/75/00/98/568750098.db2.gz	IKOUQJBVSATTTH-UHFFFAOYSA-N	1	0	402.502	2.325	50	30		HEEARO
N#Cc1ccc(N2CCC([N@@H+]3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)nc1	ZINC000082108612	569403505	/nfs/dbraw/zinc/40/35/05/569403505.db2.gz	BFDSMSMTJYKQBE-FQEVSTJZSA-N	1	0	404.518	2.345	50	30		HEEARO
C[C@@H]1C[N@H+](C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C[C@H](C)O1	ZINC000040135642	571188490	/nfs/dbraw/zinc/18/84/90/571188490.db2.gz	DILFVYHXFPWHCJ-HDICACEKSA-N	1	0	411.550	2.270	50	30		HEEARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)[NH+]3CCCC3)ccc21	ZINC000008964075	571190738	/nfs/dbraw/zinc/19/07/38/571190738.db2.gz	KAJYPKCEBPMHNX-JOCHJYFZSA-N	1	0	417.513	2.442	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2)cc1	ZINC000022859955	523559942	/nfs/dbraw/zinc/55/99/42/523559942.db2.gz	IXFNTLXWWUIDIP-NRFANRHFSA-N	1	0	421.497	2.179	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CC[NH2+]CC2)cc1	ZINC000022863705	525390431	/nfs/dbraw/zinc/39/04/31/525390431.db2.gz	BYFDBVWULXHMCT-NRFANRHFSA-N	1	0	421.497	2.179	50	30		HEEARO
C[C@@H]1CCc2c(C#N)c(NC(=O)CCN3CC[NH+](CCCCO)CC3)sc2C1	ZINC000072308786	558771027	/nfs/dbraw/zinc/77/10/27/558771027.db2.gz	NQNLGPDGXGMGFO-MRXNPFEDSA-N	1	0	404.580	2.463	50	30		HEEARO
C=CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000100118960	559156012	/nfs/dbraw/zinc/15/60/12/559156012.db2.gz	GSOBDHZUUAHYTL-DRKJMRBYSA-N	1	0	401.466	2.208	50	30		HEEARO
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000102736601	560821863	/nfs/dbraw/zinc/82/18/63/560821863.db2.gz	IQOXWILYFGBFIQ-NHFXJNLRSA-N	1	0	424.501	2.475	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccnc1	ZINC000102930915	560835407	/nfs/dbraw/zinc/83/54/07/560835407.db2.gz	LYBYZRSHYXTTAL-QOJBNDRUSA-N	1	0	419.485	2.411	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1OC	ZINC000020229404	568595263	/nfs/dbraw/zinc/59/52/63/568595263.db2.gz	HRHMGHORAZOLOQ-IBGZPJMESA-N	1	0	411.458	2.239	50	30		HEEARO
COc1cc(C#N)ccc1OCCCC(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1	ZINC000225757859	568780746	/nfs/dbraw/zinc/78/07/46/568780746.db2.gz	PRIZTYZCZGQGQI-LJQANCHMSA-N	1	0	401.507	2.297	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1OC)C2	ZINC000014536736	569003013	/nfs/dbraw/zinc/00/30/13/569003013.db2.gz	RJGCVNXKFTYGBX-SFHVURJKSA-N	1	0	410.518	2.197	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cc(F)cc(F)c1)C2	ZINC000014532528	569003096	/nfs/dbraw/zinc/00/30/96/569003096.db2.gz	CDOWPLBCQZAAQN-SFHVURJKSA-N	1	0	416.472	2.467	50	30		HEEARO
C#CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000015319857	569004733	/nfs/dbraw/zinc/00/47/33/569004733.db2.gz	CYDWTTIPFAIBSY-KKIPCARGSA-N	1	0	419.868	2.313	50	30		HEEARO
N#Cc1cccnc1N1CCC([N@@H+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1	ZINC000082108002	569403345	/nfs/dbraw/zinc/40/33/45/569403345.db2.gz	WNXJBTQHTRJGFG-FQEVSTJZSA-N	1	0	404.518	2.345	50	30		HEEARO
COc1ccc([C@H]2CC(=O)Nc3sc(=[NH2+])c4c(N)c(C#N)c(N)nc4c32)cc1OC	ZINC000013122003	569409463	/nfs/dbraw/zinc/40/94/63/569409463.db2.gz	DGBHQVQZJNSRNC-SECBINFHSA-N	1	0	422.470	2.303	50	30		HEEARO
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)o1	ZINC000020219251	558348352	/nfs/dbraw/zinc/34/83/52/558348352.db2.gz	SBZVSXCOWOHGNI-IBGZPJMESA-N	1	0	412.442	2.499	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1OC	ZINC000013123261	558517841	/nfs/dbraw/zinc/51/78/41/558517841.db2.gz	BEEYEJORAHPGAW-IBGZPJMESA-N	1	0	411.458	2.239	50	30		HEEARO
C=CCn1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	ZINC000013596992	558547421	/nfs/dbraw/zinc/54/74/21/558547421.db2.gz	FPDJWKSBEFWKOH-UHFFFAOYSA-O	1	0	420.470	2.188	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1	ZINC000013690444	558855535	/nfs/dbraw/zinc/85/55/35/558855535.db2.gz	GALMACUIZDIDHL-SFHVURJKSA-N	1	0	400.454	2.316	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c(OC)c1	ZINC000013693233	558856346	/nfs/dbraw/zinc/85/63/46/558856346.db2.gz	FYRZGNXXNQNIPX-IBGZPJMESA-N	1	0	411.458	2.239	50	30		HEEARO
Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CC[NH2+]CC2)cc1	ZINC000019359869	558876046	/nfs/dbraw/zinc/87/60/46/558876046.db2.gz	HXQAXDASIMATJC-NRFANRHFSA-N	1	0	405.498	2.479	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1	ZINC000102484755	560811775	/nfs/dbraw/zinc/81/17/75/560811775.db2.gz	QSZYTHVCIJAMGE-WENBPLFZSA-N	1	0	405.458	2.021	50	30		HEEARO
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccccc1	ZINC000102883371	560833987	/nfs/dbraw/zinc/83/39/87/560833987.db2.gz	YETKQNNQYNZZNB-NHFXJNLRSA-N	1	0	407.470	2.226	50	30		HEEARO
O=C1CCC2(CC[NH+](Cc3cc(C#CCO)cs3)CC2)CN1C[C@@H]1CCCO1	ZINC000092021082	568928856	/nfs/dbraw/zinc/92/88/56/568928856.db2.gz	CNDDXQNVZOJYNX-IBGZPJMESA-N	1	0	402.560	2.476	50	30		HEEARO
C=CCC(O)(CC=C)[C@H](C)[NH2+]Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12	ZINC000012317761	568994759	/nfs/dbraw/zinc/99/47/59/568994759.db2.gz	VBAZHBKFHILGFS-SFHVURJKSA-N	1	0	412.534	2.477	50	30		HEEARO
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1	ZINC000016236320	569005297	/nfs/dbraw/zinc/00/52/97/569005297.db2.gz	BZYKCUBIGABWBQ-UHFFFAOYSA-N	1	0	411.527	2.124	50	30		HEEARO
C=CCN1C(=O)N[C@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CC[NH+](C)CC1	ZINC000035991320	518840440	/nfs/dbraw/zinc/84/04/40/518840440.db2.gz	XRFZGUUVMKHHRS-OAQYLSRUSA-N	1	0	412.534	2.312	50	30		HEEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	ZINC000020533585	558384843	/nfs/dbraw/zinc/38/48/43/558384843.db2.gz	GAWGLYNHWZHVHA-FQEVSTJZSA-N	1	0	424.453	2.303	50	30		HEEARO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ncccn5)CC4)[C@H]3[C@@H]3O[C@]312	ZINC000061999394	560565300	/nfs/dbraw/zinc/56/53/00/560565300.db2.gz	DJKXKXACTBROJG-AHSSOFPSSA-N	1	0	412.534	2.124	50	30	biogenic	HEEARO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@]23c2ccccc2N(C)C3=O)o1	ZINC000017208512	560704023	/nfs/dbraw/zinc/70/40/23/560704023.db2.gz	MMDWHOVPEDWVAA-HSZRJFAPSA-N	1	0	423.469	2.249	50	30		HEEARO
COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102742433	560823628	/nfs/dbraw/zinc/82/36/28/560823628.db2.gz	QJOBIZRZDCRLQV-WOOAAIBNSA-N	1	0	410.474	2.085	50	30		HEEARO
C=CCc1cc(C(=O)N2CC[C@H]([NH+]3CCOCC3)[C@H](CCCO)C2)ccc1OC	ZINC000091974247	568928825	/nfs/dbraw/zinc/92/88/25/568928825.db2.gz	RIHAMUJHEMDQHJ-RTWAWAEBSA-N	1	0	402.535	2.359	50	30		HEEARO
C=CCOc1ccccc1CN1CC[C@@H]([NH+]2CCN(c3ccccn3)CC2)[C@H](O)C1	ZINC000012586876	568995234	/nfs/dbraw/zinc/99/52/34/568995234.db2.gz	LQHVOXRKMLEIQE-FGZHOGPDSA-N	1	0	408.546	2.404	50	30		HEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH2+]C1Cc3ccccc3C1)C2	ZINC000014745888	569003460	/nfs/dbraw/zinc/00/34/60/569003460.db2.gz	AGIANANKQSPURP-FQEVSTJZSA-N	1	0	419.573	2.071	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1ccc(OC)cc1)C2	ZINC000014747535	569003562	/nfs/dbraw/zinc/00/35/62/569003562.db2.gz	LPULZUIJMUCABT-IBGZPJMESA-N	1	0	424.545	2.240	50	30		HEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH2+]CCc1ccccc1)C2	ZINC000014742275	569003664	/nfs/dbraw/zinc/00/36/64/569003664.db2.gz	WMBHCIWGANHNTG-HXUWFJFHSA-N	1	0	407.562	2.146	50	30		HEEARO
C=CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000015276057	569004622	/nfs/dbraw/zinc/00/46/22/569004622.db2.gz	GSOBDHZUUAHYTL-OKFIXCSWSA-N	1	0	401.466	2.208	50	30		HEEARO
N#Cc1cccnc1N1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1	ZINC000082108001	569403311	/nfs/dbraw/zinc/40/33/11/569403311.db2.gz	WNXJBTQHTRJGFG-HXUWFJFHSA-N	1	0	404.518	2.345	50	30		HEEARO
N#Cc1ccc(N2CCC([N@@H+]3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)nc1	ZINC000082120105	569403545	/nfs/dbraw/zinc/40/35/45/569403545.db2.gz	FEJICLDJWSZSRV-IBGZPJMESA-N	1	0	404.518	2.345	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(CC)CC[NH+](CC)CC)C2	ZINC000023146125	519289694	/nfs/dbraw/zinc/28/96/94/519289694.db2.gz	GMSSLRVFYMPNBU-LJQANCHMSA-N	1	0	417.598	2.063	50	30		HEEARO
CCOc1ccc(NC(=O)C[n+]2cccc(C)c2)cc1S(=O)(=O)N1CCCCC1	ZINC000040049841	521074378	/nfs/dbraw/zinc/07/43/78/521074378.db2.gz	OBDMXZMDJOXHCO-UHFFFAOYSA-O	1	0	418.539	2.495	50	30		HEEARO
N#CCc1ccc(OC[C@@H](O)C[NH2+]C[C@@H](c2cccs2)N2CCOCC2)cc1	ZINC000039978412	526485520	/nfs/dbraw/zinc/48/55/20/526485520.db2.gz	NSWSBKVMIPOWAL-ICSRJNTNSA-N	1	0	401.532	2.217	50	30		HEEARO
[NH2+]=C(Nc1ccccc1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1	ZINC000001869127	557293269	/nfs/dbraw/zinc/29/32/69/557293269.db2.gz	REBKNJAARCSCLL-UHFFFAOYSA-N	1	0	419.474	2.096	50	30		HEEARO
O=c1c(C=[NH+]CCN2CC[NH2+]CC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000022790892	557821829	/nfs/dbraw/zinc/82/18/29/557821829.db2.gz	XDGZCYCRTWQMAK-FOKLQQMPSA-N	1	0	424.452	2.118	50	30		HEEARO
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000102736603	560821859	/nfs/dbraw/zinc/82/18/59/560821859.db2.gz	IQOXWILYFGBFIQ-YDJIHCHBSA-N	1	0	424.501	2.475	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1	ZINC000102748189	560824240	/nfs/dbraw/zinc/82/42/40/560824240.db2.gz	NLCXWRNPGLONQM-GHNGSUTGSA-N	1	0	400.454	2.159	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1	ZINC000102751855	560825635	/nfs/dbraw/zinc/82/56/35/560825635.db2.gz	LNPPBXRGOODVKL-GHNGSUTGSA-N	1	0	400.454	2.159	50	30		HEEARO
C=CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000103000851	560836396	/nfs/dbraw/zinc/83/63/96/560836396.db2.gz	GSOBDHZUUAHYTL-QTHROWRDSA-N	1	0	401.466	2.208	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000003766475	568867801	/nfs/dbraw/zinc/86/78/01/568867801.db2.gz	XDQIGFVVWMWQKO-IBGZPJMESA-N	1	0	412.442	2.337	50	30		HEEARO
C#CC[NH+]1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)CC1	ZINC000057986765	568928260	/nfs/dbraw/zinc/92/82/60/568928260.db2.gz	VETIUCZRXCLYIW-UHFFFAOYSA-N	1	0	419.547	2.154	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1ccc(F)cc1)C2	ZINC000014542375	569002981	/nfs/dbraw/zinc/00/29/81/569002981.db2.gz	ZVNZCZIDDXFJDB-IBGZPJMESA-N	1	0	412.509	2.370	50	30		HEEARO
N#Cc1ccc(N2CCC([N@@H+]3CCC[C@@H](C(=O)NCc4cccnc4)C3)CC2)nc1	ZINC000082108611	569403510	/nfs/dbraw/zinc/40/35/10/569403510.db2.gz	BFDSMSMTJYKQBE-HXUWFJFHSA-N	1	0	404.518	2.345	50	30		HEEARO
N#Cc1cccc(N2CCC([N@@H+]3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)n1	ZINC000082121809	569403650	/nfs/dbraw/zinc/40/36/50/569403650.db2.gz	IXXZVUUMDKUXIN-GOSISDBHSA-N	1	0	404.518	2.345	50	30		HEEARO
CN1CC[C@H]([NH+]2CCC(NC(=O)CN3CCOc4ccc(Cl)cc43)CC2)C1=O	ZINC000328591989	569415187	/nfs/dbraw/zinc/41/51/87/569415187.db2.gz	KZBZUFGOUMWVLM-INIZCTEOSA-N	1	0	406.914	2.190	50	30		HEEARO
N#Cc1ccccc1C[N@H+]1CCCC[C@@H]1CCn1cc(C(=O)N2CCOCC2)nn1	ZINC000581818785	1078789021	/nfs/dbraw/zinc/78/90/21/1078789021.db2.gz	PQKCUYUQJVNWFY-HXUWFJFHSA-N	1	0	408.506	2.067	50	30		HEEARO
CCOC(=O)C(CO)(CC#CC[N@@H+]1CCCC[C@@H]1c1cccnc1)C(=O)OCC	ZINC000055243886	520426540	/nfs/dbraw/zinc/42/65/40/520426540.db2.gz	YRLZARYOUVERIR-LJQANCHMSA-N	1	0	402.491	2.107	50	30		HEEARO
CCOC(=O)C(CO)(CC#CC[N@@H+]1CCCC[C@H]1c1cccnc1)C(=O)OCC	ZINC000055243890	520427580	/nfs/dbraw/zinc/42/75/80/520427580.db2.gz	YRLZARYOUVERIR-IBGZPJMESA-N	1	0	402.491	2.107	50	30		HEEARO
C=CCOc1ccccc1C[N@H+]1CCc2nnc(CCNC(=O)c3ccoc3)n2CC1	ZINC000020109935	569018712	/nfs/dbraw/zinc/01/87/12/569018712.db2.gz	MQVWRNSITODEAS-UHFFFAOYSA-N	1	0	421.501	2.467	50	30		HEEARO
COc1cccc(CN2CC[N@H+](Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c1	ZINC000022918839	525946138	/nfs/dbraw/zinc/94/61/38/525946138.db2.gz	PZWOKFQLZJDTHB-DEOSSOPVSA-N	1	0	408.542	2.498	50	30		HEEARO
N#CCc1ccc(OC[C@@H](O)C[NH2+]C[C@H](c2cccs2)N2CCOCC2)cc1	ZINC000039978411	526485727	/nfs/dbraw/zinc/48/57/27/526485727.db2.gz	NSWSBKVMIPOWAL-AZUAARDMSA-N	1	0	401.532	2.217	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccnc1	ZINC000013124727	558518352	/nfs/dbraw/zinc/51/83/52/558518352.db2.gz	MBMFZXINXYCASM-LJQANCHMSA-N	1	0	409.442	2.340	50	30		HEEARO
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1	ZINC000017146620	558824069	/nfs/dbraw/zinc/82/40/69/558824069.db2.gz	WHANDJPZRNYIID-IBGZPJMESA-N	1	0	419.485	2.486	50	30		HEEARO
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000013721917	558858979	/nfs/dbraw/zinc/85/89/79/558858979.db2.gz	VMMLMJBUNDJFNH-LJQANCHMSA-N	1	0	412.490	2.185	50	30		HEEARO
COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013724222	558860248	/nfs/dbraw/zinc/86/02/48/558860248.db2.gz	AISDZLJYXFODAM-IBGZPJMESA-N	1	0	410.474	2.242	50	30		HEEARO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)o1	ZINC000102887484	560832867	/nfs/dbraw/zinc/83/28/67/560832867.db2.gz	NLIBFRQGGOJYKB-HYFYUXENSA-N	1	0	423.469	2.092	50	30		HEEARO
C[NH+]1CCN(c2ncccc2CNC(=O)[C@@H](C#N)c2ccc3ccccc3n2)CC1	ZINC000095453896	568615969	/nfs/dbraw/zinc/61/59/69/568615969.db2.gz	CCSUBAALAGNKAL-IBGZPJMESA-N	1	0	400.486	2.305	50	30		HEEARO
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CC[C@@H]([NH+](C)C)C3)nc2c1=O	ZINC000072409845	568920592	/nfs/dbraw/zinc/92/05/92/568920592.db2.gz	HQPYMMCGQRCLAJ-MRXNPFEDSA-N	1	0	409.490	2.335	50	30		HEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccccc1F)C2	ZINC000014540951	569002987	/nfs/dbraw/zinc/00/29/87/569002987.db2.gz	VOBSPLGROLFYDE-GOSISDBHSA-N	1	0	412.509	2.370	50	30		HEEARO
C[NH+](C)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N	ZINC000036627732	569212156	/nfs/dbraw/zinc/21/21/56/569212156.db2.gz	FONUVBUENQMDNJ-UHFFFAOYSA-N	1	0	403.508	2.361	50	30		HEEARO
C=CCc1ccccc1OC[C@H](O)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1	ZINC000252444540	569286078	/nfs/dbraw/zinc/28/60/78/569286078.db2.gz	ZPGIILWHOCAGRU-RBUKOAKNSA-N	1	0	405.516	2.437	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	ZINC000100426120	524054152	/nfs/dbraw/zinc/05/41/52/524054152.db2.gz	BNPIMZAIXPNSRD-NHFXJNLRSA-N	1	0	423.469	2.226	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1	ZINC000006812761	557724357	/nfs/dbraw/zinc/72/43/57/557724357.db2.gz	ZCHLTXFYBNXJDL-IBGZPJMESA-N	1	0	405.458	2.178	50	30		HEEARO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccncc1	ZINC000006812766	557724452	/nfs/dbraw/zinc/72/44/52/557724452.db2.gz	ZCHLTXFYBNXJDL-LJQANCHMSA-N	1	0	405.458	2.178	50	30		HEEARO
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000013721912	558859008	/nfs/dbraw/zinc/85/90/08/558859008.db2.gz	VMMLMJBUNDJFNH-IBGZPJMESA-N	1	0	412.490	2.185	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1F	ZINC000013719321	558859454	/nfs/dbraw/zinc/85/94/54/558859454.db2.gz	GALJLPHNNRWDBF-GOSISDBHSA-N	1	0	400.454	2.316	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(F)c1	ZINC000013732123	558861221	/nfs/dbraw/zinc/86/12/21/558861221.db2.gz	JQVOYVRJJMDXST-GOSISDBHSA-N	1	0	400.454	2.316	50	30		HEEARO
Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CC[NH2+]CC2)cc1	ZINC000019359870	558876096	/nfs/dbraw/zinc/87/60/96/558876096.db2.gz	HXQAXDASIMATJC-OAQYLSRUSA-N	1	0	405.498	2.479	50	30		HEEARO
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1	ZINC000100450244	559202775	/nfs/dbraw/zinc/20/27/75/559202775.db2.gz	AJSVBOSBWQDHMA-ZMESVYRVSA-N	1	0	419.485	2.329	50	30		HEEARO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1F	ZINC000102735687	560822847	/nfs/dbraw/zinc/82/28/47/560822847.db2.gz	PSLDOHDOYHOSLJ-SELCWUDQSA-N	1	0	400.454	2.159	50	30		HEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1OC	ZINC000020229402	568595187	/nfs/dbraw/zinc/59/51/87/568595187.db2.gz	HRHMGHORAZOLOQ-LJQANCHMSA-N	1	0	411.458	2.239	50	30		HEEARO
C[NH+]1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1	ZINC000020414889	568605756	/nfs/dbraw/zinc/60/57/56/568605756.db2.gz	HBHAZKRGCHUGKO-UHFFFAOYSA-N	1	0	417.583	2.139	50	30		HEEARO
C[NH+](C)CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000058224534	568901507	/nfs/dbraw/zinc/90/15/07/568901507.db2.gz	YYRPUWCUUMEOML-UHFFFAOYSA-N	1	0	401.916	2.106	50	30		HEEARO
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000006812696	569136660	/nfs/dbraw/zinc/13/66/60/569136660.db2.gz	PQRUBURHFQREJI-GROYHEBESA-N	1	0	400.431	2.280	50	30		HEEARO
COc1c2c(cc3c1[C@H](C#CCOc1ccccc1C(N)=O)[N+](C)(C)CC3)OCO2	ZINC000012895909	569404772	/nfs/dbraw/zinc/40/47/72/569404772.db2.gz	PRZSPDZDCCTWHL-KRWDZBQOSA-O	1	0	409.462	2.279	50	30	biogenic	HEEARO
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CC[NH2+]CC2)cc1	ZINC000022863702	525225225	/nfs/dbraw/zinc/22/52/25/525225225.db2.gz	BYFDBVWULXHMCT-OAQYLSRUSA-N	1	0	421.497	2.179	50	30		HEEARO
N#CCc1ccc(OC[C@H](O)C[NH2+]C[C@@H](c2cccs2)N2CCOCC2)cc1	ZINC000039978414	526486444	/nfs/dbraw/zinc/48/64/44/526486444.db2.gz	NSWSBKVMIPOWAL-QUCCMNQESA-N	1	0	401.532	2.217	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	ZINC000020219353	558348409	/nfs/dbraw/zinc/34/84/09/558348409.db2.gz	GUIZRWUUWNXIFB-FQEVSTJZSA-N	1	0	423.469	2.383	50	30		HEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000020264400	558352517	/nfs/dbraw/zinc/35/25/17/558352517.db2.gz	MYRFJNNQQBKLCR-GOSISDBHSA-N	1	0	400.431	2.437	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccccn1	ZINC000013124747	558518299	/nfs/dbraw/zinc/51/82/99/558518299.db2.gz	BKVFFAXUQCGAEU-LJQANCHMSA-N	1	0	409.442	2.340	50	30		HEEARO
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1	ZINC000017146623	558824052	/nfs/dbraw/zinc/82/40/52/558824052.db2.gz	WHANDJPZRNYIID-LJQANCHMSA-N	1	0	419.485	2.486	50	30		HEEARO
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCC([NH+]3CCCCC3)CC2)CC1	ZINC000095462698	568621769	/nfs/dbraw/zinc/62/17/69/568621769.db2.gz	NUNWRZWWXHKREU-HXUWFJFHSA-N	1	0	415.607	2.407	50	30		HEEARO
COc1ccc(CNC(=O)CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1OC	ZINC000028961002	568813699	/nfs/dbraw/zinc/81/36/99/568813699.db2.gz	HFTRKZHCXQULHO-UHFFFAOYSA-N	1	0	422.529	2.400	50	30		HEEARO
C=CCOc1ccccc1C[N@H+]1CCc2nnc(CNC(=O)c3ccccn3)n2CC1	ZINC000019798651	569018369	/nfs/dbraw/zinc/01/83/69/569018369.db2.gz	CBMVSVMDNIOOLF-UHFFFAOYSA-N	1	0	418.501	2.226	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000006787117	569121905	/nfs/dbraw/zinc/12/19/05/569121905.db2.gz	SVQACIKQBFBAJH-SELCWUDQSA-N	1	0	410.430	2.363	50	30		HEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000006812679	569136664	/nfs/dbraw/zinc/13/66/64/569136664.db2.gz	PQOKMZVNJCGOCN-GHNGSUTGSA-N	1	0	410.430	2.363	50	30		HEEARO
Cc1cc(C)c(C#N)c(NC[C@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)n1	ZINC000299788404	571049718	/nfs/dbraw/zinc/04/97/18/571049718.db2.gz	SEUVXTIYSZWABT-FQEVSTJZSA-N	1	0	411.550	2.331	50	30		HEEARO
C[NH2+]CCCc1[nH]nc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1C#N	ZINC000040049354	571143262	/nfs/dbraw/zinc/14/32/62/571143262.db2.gz	OSWMDIDRQBQMJZ-UHFFFAOYSA-N	1	0	407.453	2.499	50	30		HEEARO