smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@@H+]2CCC[C@H]2C1	ZINC000103188844	209142024	/nfs/dbraw/zinc/14/20/24/209142024.db2.gz	NWWYHYOOOGERPY-INIZCTEOSA-N	1	0	387.479	4.543	1	30		GJEFRO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccc(OC)cc1)[N@@H+](C)[C@H]2c1ccc(OC)cc1	ZINC000071319240	211045491	/nfs/dbraw/zinc/04/54/91/211045491.db2.gz	PWCMPIDFGSHGKA-GXSHZHGVSA-N	1	0	394.515	4.850	1	30		GJEFRO
CCCCCCCNC(=[NH2+])c1ccc(N2CCN(c3ccccc3)CC2)cc1	ZINC000073199847	136171527	/nfs/dbraw/zinc/17/15/27/136171527.db2.gz	DELCZOUEBUHWSQ-UHFFFAOYSA-N	1	0	378.564	4.899	1	30		GJEFRO
CCCCCCCCCCCCCCO[C@H](Cc1nn[nH]n1)C[N+](C)(C)C	ZINC000043273754	717128461	/nfs/dbraw/zinc/12/84/61/717128461.db2.gz	RLNFJAVTOZOVSG-HXUWFJFHSA-N	1	0	382.617	4.535	1	30		GJEFRO
N#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)[NH2+]C2)cc1	ZINC000022930194	204793724	/nfs/dbraw/zinc/79/37/24/204793724.db2.gz	NOWZYYMLAYACEW-DQEYMECFSA-N	1	0	381.523	4.601	1	30		GJEFRO
C[C@@H]1O[C@@H](OCC#Cc2c3ccccc3sc2-c2ccccc2)CC[C@@H]1[NH3+]	ZINC000066112537	209135871	/nfs/dbraw/zinc/13/58/71/209135871.db2.gz	FXIGOVOEEWQFPR-XUEUYAKLSA-N	1	0	377.509	4.789	1	30		GJEFRO
CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@@H]2c1ccc(F)cc1)CCCC3	ZINC000040916135	205075950	/nfs/dbraw/zinc/07/59/50/205075950.db2.gz	SYLIQOKJWDYHQG-LJQANCHMSA-N	1	0	392.474	4.849	1	30		GJEFRO
C[NH2+]CCCO/N=C1\CC[C@@]2(C)[C@H](C1)[C@@H](C)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	ZINC000049802936	205130771	/nfs/dbraw/zinc/13/07/71/205130771.db2.gz	OAFZCBUDZIATEM-BWRYTJONSA-N	1	0	388.596	4.826	1	30		GJEFRO
C(=N/O[C@H]1CC[N@H+](Cc2ccccc2)C1)\c1ccccc1OCc1ccccc1	ZINC000095588294	211279735	/nfs/dbraw/zinc/27/97/35/211279735.db2.gz	TZPJWZAPOVMCGR-MSIOFZDNSA-N	1	0	386.495	4.891	1	30		GJEFRO
N#Cc1ccc2[nH]cc(C[NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1	ZINC000013835349	210093300	/nfs/dbraw/zinc/09/33/00/210093300.db2.gz	LLMBUJCYVGLEBH-UHFFFAOYSA-N	1	0	385.298	4.669	1	30		GJEFRO
C=C1CC[NH+](C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1	ZINC000013449231	209164320	/nfs/dbraw/zinc/16/43/20/209164320.db2.gz	XOTAHPXSQYXPAO-QGZVFWFLSA-N	1	0	381.347	4.569	1	30		GJEFRO
COCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000038360946	717126239	/nfs/dbraw/zinc/12/62/39/717126239.db2.gz	AUVWRPKUEQVWAX-CNXJLTEQSA-N	1	0	389.563	4.920	1	30		GJEFRO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(C3CC[NH2+]CC3)cc2)c1	ZINC000013525688	210065679	/nfs/dbraw/zinc/06/56/79/210065679.db2.gz	PVDTVYASYPQHGI-XMMPIXPASA-N	1	0	389.543	4.590	1	30		GJEFRO
C[NH+](C)C[C@H]1CCC/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O	ZINC000005923806	204156786	/nfs/dbraw/zinc/15/67/86/204156786.db2.gz	IABGDOXLULLEQD-YWXUCKCNSA-N	1	0	397.902	4.873	3	30		GJEFRO
C=CCOC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OCC=C)C1/C=C/c1ccccc1	ZINC000101552834	209137860	/nfs/dbraw/zinc/13/78/60/209137860.db2.gz	KIVUUBNESBDMRQ-WWZXSYHTSA-N	1	0	379.456	4.766	1	30		GJEFRO
N#Cc1cnc2ccc(NC[C@@H]3CCC[NH2+]3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000040577018	205066771	/nfs/dbraw/zinc/06/67/71/205066771.db2.gz	ACEZAXFMHZDHJA-INIZCTEOSA-N	1	0	395.869	4.806	1	30		GJEFRO
CCCC[NH+](CCCC)CCSc1nc(N)c(C#N)c(-c2ccco2)c1C#N	ZINC000035087250	204983409	/nfs/dbraw/zinc/98/34/09/204983409.db2.gz	GRGLLZHJKOPOEY-UHFFFAOYSA-N	1	0	397.548	4.661	1	30		GJEFRO
O=C(C#Cc1ccccc1)N(c1ccccc1)C1CC[NH+](Cc2ccccc2)CC1	ZINC000026994399	209178800	/nfs/dbraw/zinc/17/88/00/209178800.db2.gz	SOLVPMUSYQWCJS-UHFFFAOYSA-N	1	0	394.518	4.736	1	30		GJEFRO
N#Cc1ccc(N2CCc3c2[nH+]ccc3-n2ccc(-c3ccccn3)n2)c(Cl)c1	ZINC000040379658	205062874	/nfs/dbraw/zinc/06/28/74/205062874.db2.gz	KKXJYDZWDDCGBY-UHFFFAOYSA-N	1	0	398.857	4.549	1	30		GJEFRO
CCCCCCC[C@@H]1C[C@@H](CC(=O)Nc2ccnc3ccc(OC)cc32)C[NH2+]1	ZINC000049745559	205130308	/nfs/dbraw/zinc/13/03/08/205130308.db2.gz	MVJVPOBBJDEKHM-ZWKOTPCHSA-N	1	0	383.536	4.911	1	30		GJEFRO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1cccc(OC)c1)[N@@H+](C)[C@H]2c1cccc(OC)c1	ZINC000071318125	205280563	/nfs/dbraw/zinc/28/05/63/205280563.db2.gz	YONHWJHCWPXWPG-GXSHZHGVSA-N	1	0	394.515	4.850	1	30		GJEFRO
CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1cccc2ccccc21	ZINC000072112533	205305400	/nfs/dbraw/zinc/30/54/00/205305400.db2.gz	ZYWVATCLRMUGNQ-XMMPIXPASA-N	1	0	376.524	4.548	1	30		GJEFRO
CC1(C)[C@H]2CC3=C(CCC[C@H]4CC[NH+]=C(N)N4)C(=O)C[C@]31[C@H](C1CCCC1)CC2	ZINC000085549615	291140730	/nfs/dbraw/zinc/14/07/30/291140730.db2.gz	GOOVJHFIVZWGSC-WVSSGHNYSA-N	1	0	397.607	4.735	1	30	biogenic,in-vitro	GJEFRO
CO/N=C1\[C@H]2CCC[C@]1(C)[C@@H](c1cccc(OC)c1)[NH2+][C@@H]2c1cccc(OC)c1	ZINC000058520256	205177298	/nfs/dbraw/zinc/17/72/98/205177298.db2.gz	BKDUVIWIGOWQNK-PGVPCHRCSA-N	1	0	394.515	4.898	1	30		GJEFRO
C[NH+](C)CCNc1cc(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n21	ZINC000072107269	205303057	/nfs/dbraw/zinc/30/30/57/205303057.db2.gz	SYPVHJJJGJPQRK-UHFFFAOYSA-N	1	0	389.890	4.653	1	30		GJEFRO
C=C[C@H]1C[N+]2(CCCCC)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000032129964	717120424	/nfs/dbraw/zinc/12/04/24/717120424.db2.gz	JCIKIZNYLMKPSL-LPXNAOEVSA-N	1	0	395.567	4.878	1	30		GJEFRO
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(C[NH+]3CCCCC3)cc1)C2	ZINC000040900245	205073864	/nfs/dbraw/zinc/07/38/64/205073864.db2.gz	IIVMDNBMVDWDCL-UDWIEESQSA-N	1	0	377.484	4.512	1	30		GJEFRO
CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C	ZINC000043242471	717128487	/nfs/dbraw/zinc/12/84/87/717128487.db2.gz	DUJJCVJIHQWLCF-HXUWFJFHSA-N	1	0	386.597	4.725	1	30		GJEFRO
N#Cc1ccccc1-n1cc(C[NH+]2CCN(c3ccccc3)CC2)c2ccccc21	ZINC000103265600	136191111	/nfs/dbraw/zinc/19/11/11/136191111.db2.gz	MZBKJFCCDLODJF-UHFFFAOYSA-N	1	0	392.506	4.824	1	30		GJEFRO
CCCCCCCCCCCCCCCCCCOC[C@H]1[NH2+]C[C@H](O)[C@@H]1O	ZINC000082151105	211163391	/nfs/dbraw/zinc/16/33/91/211163391.db2.gz	RZPUUFFYXXEUEA-XPWALMASSA-N	1	0	385.633	4.958	1	30		GJEFRO
C[N@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C#Cc1ccc([N+](=O)[O-])cc1	ZINC000040956128	206195916	/nfs/dbraw/zinc/19/59/16/206195916.db2.gz	NJFXGKJKPDPYFW-FNAHDJPLSA-N	1	0	380.875	4.866	1	30		GJEFRO
C1=C(CS/C(NC2CCCCC2)=[NH+]\C2CCCCC2)N2CCN=C2S1	ZINC000049841567	581091235	/nfs/dbraw/zinc/09/12/35/581091235.db2.gz	ZEZPDHKACVMMCD-UHFFFAOYSA-N	1	0	378.611	4.590	1	30	in-vitro	GJEFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2	ZINC000101151899	717144666	/nfs/dbraw/zinc/14/46/66/717144666.db2.gz	AJGAELFOKNDDKC-AERCQKQUSA-N	1	0	396.536	4.533	1	30		GJEFRO
CC[NH+](CC)CCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n21	ZINC000072107057	222205700	/nfs/dbraw/zinc/20/57/00/222205700.db2.gz	JHKUYEJNJFBBJJ-UHFFFAOYSA-N	1	0	383.499	4.780	1	30		GJEFRO
C/C=C1\[C@H]2C=C(C)C[C@]1(/[NH+]=C/C=C/c1ccc(N(C)C)cc1)c1ccc(=O)[nH]c1C2	ZINC000045384883	581091883	/nfs/dbraw/zinc/09/18/83/581091883.db2.gz	KBIJRURQBDTZPS-CXSAASKISA-N	1	0	399.538	4.889	1	30		GJEFRO
CC[C@@H](COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3[nH+]c(C)cc1c23	ZINC000013645721	210074475	/nfs/dbraw/zinc/07/44/75/210074475.db2.gz	WVEIWUCAVNCPIV-SFHVURJKSA-N	1	0	394.906	4.647	1	30		GJEFRO
C=C[C@@H]1C[N@+]2(CCCCC)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000299806137	717180409	/nfs/dbraw/zinc/18/04/09/717180409.db2.gz	JCIKIZNYLMKPSL-UEKICJDYSA-N	1	0	395.567	4.878	1	30		GJEFRO
C[C@@H]1O[C@@H](OCC#Cc2c3ccccc3oc2-c2ccccc2)CC[C@@H]1[NH+](C)C	ZINC000071416549	212058027	/nfs/dbraw/zinc/05/80/27/212058027.db2.gz	PHLBRHQXRUWWMT-JKFKMHIGSA-N	1	0	389.495	4.923	1	30		GJEFRO
CCCCCCCCCCCCCCO[C@@H](Cc1nn[nH]n1)C[N+](C)(C)C	ZINC000043273752	717128575	/nfs/dbraw/zinc/12/85/75/717128575.db2.gz	RLNFJAVTOZOVSG-FQEVSTJZSA-N	1	0	382.617	4.535	1	30		GJEFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2	ZINC000101151903	717144612	/nfs/dbraw/zinc/14/46/12/717144612.db2.gz	AJGAELFOKNDDKC-WKCHPHFGSA-N	1	0	396.536	4.533	1	30		GJEFRO
Cc1cc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1Oc1ccccc1C#N	ZINC000169341298	211635978	/nfs/dbraw/zinc/63/59/78/211635978.db2.gz	YYCYCVBTYWUDSW-UHFFFAOYSA-N	1	0	391.515	4.698	1	30		GJEFRO
COc1cccc([C@@H]2[NH2+][C@H](c3cccc(OC)c3)[C@@]3(C)CCC[C@@H]2/C3=N\O)c1	ZINC000084432506	211168950	/nfs/dbraw/zinc/16/89/50/211168950.db2.gz	KXJPOZONBNJYPY-LGMVNXLTSA-N	1	0	380.488	4.726	1	30		GJEFRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2	ZINC000028825419	717116243	/nfs/dbraw/zinc/11/62/43/717116243.db2.gz	AJGAELFOKNDDKC-WCRBZPEASA-N	1	0	396.536	4.533	1	30		GJEFRO
CCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)C	ZINC000096932800	717141300	/nfs/dbraw/zinc/14/13/00/717141300.db2.gz	JYFRHHDSKDZYBF-UHFFFAOYSA-N	1	0	377.659	4.703	1	30		GJEFRO
S=c1[nH]c2ccc(C#CCC[NH+]3CCC(Cc4ccccc4)CC3)cc2[nH]1	ZINC000013813174	206247361	/nfs/dbraw/zinc/24/73/61/206247361.db2.gz	PSRNSFYHNRYOGG-UHFFFAOYSA-N	1	0	375.541	4.922	1	30		GJEFRO
CCCCCCCC/C=C\CCCCCCCCOC[C@H]1[NH2+]C[C@H](O)[C@@H]1O	ZINC000082149365	208081947	/nfs/dbraw/zinc/08/19/47/208081947.db2.gz	ZWUWLZXAQDMVQH-ZYQXXESGSA-N	1	0	383.617	4.734	1	30		GJEFRO
C[NH+](C)Cc1ccccc1-c1ccc(-c2nc3cc[nH]cc-3c(=O)c2C#N)cc1	ZINC000073295811	222269746	/nfs/dbraw/zinc/26/97/46/222269746.db2.gz	WJNWPLQILLWLKJ-UHFFFAOYSA-N	1	0	380.451	4.603	1	30		GJEFRO
C=C[C@@H]1C[N@+]2(CCCCC)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000299806134	717180469	/nfs/dbraw/zinc/18/04/69/717180469.db2.gz	JCIKIZNYLMKPSL-KLCRIGNWSA-N	1	0	395.567	4.878	1	30		GJEFRO
C=CC[C@]1(C[NH+]2CCCC2)CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1	ZINC000013449320	206246633	/nfs/dbraw/zinc/24/66/33/206246633.db2.gz	TXAPUWNOVLZPJI-OAQYLSRUSA-N	1	0	395.374	4.959	1	30		GJEFRO
CC[NH2+][C@H]1CC[C@H](OCC#Cc2c3ccccc3oc2-c2ccccc2)O[C@H]1C	ZINC000071331264	209110652	/nfs/dbraw/zinc/11/06/52/209110652.db2.gz	OBCIPUGIXMRJJX-JKFKMHIGSA-N	1	0	389.495	4.971	1	30		GJEFRO
CCCCCCC[C@H]1C[C@@H](CC(=O)Nc2ccnc3ccc(OC)cc32)C[NH2+]1	ZINC000049745561	222001263	/nfs/dbraw/zinc/00/12/63/222001263.db2.gz	MVJVPOBBJDEKHM-ROUUACIJSA-N	1	0	383.536	4.911	1	30		GJEFRO
C=C[C@@H]1C[N@+]2(CCCCC)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000299806136	717180192	/nfs/dbraw/zinc/18/01/92/717180192.db2.gz	JCIKIZNYLMKPSL-RVXRHLIJSA-N	1	0	395.567	4.878	1	30		GJEFRO
N#Cc1ccc(CN[C@H]2CC[C@H](C(c3ccccc3)c3ccccc3)[NH2+]C2)cc1	ZINC000026276164	207312383	/nfs/dbraw/zinc/31/23/83/207312383.db2.gz	NOWZYYMLAYACEW-LOSJGSFVSA-N	1	0	381.523	4.601	1	30		GJEFRO
C[C@]12CC[C@H]3[C@@H](CC(=C(F)F)[C@H]4C/C(=N/OCC[NH3+])CC[C@@]43C)[C@@H]1CCC2=O	ZINC000049802626	222002123	/nfs/dbraw/zinc/00/21/23/222002123.db2.gz	NIEPMSLJMXDOQN-BLTQNSBFSA-N	1	0	394.506	4.690	1	30		GJEFRO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1cccc(OC)c1)[NH2+][C@H]2c1cccc(OC)c1	ZINC000071317038	222180424	/nfs/dbraw/zinc/18/04/24/222180424.db2.gz	QBAUHQYJOKZZTE-ZDNVTZCJSA-N	1	0	380.488	4.508	1	30		GJEFRO
C1=C(CSC(NC2CCCCCC2)=[NH+]C2CCCCC2)N2CCN=C2S1	ZINC000049615335	581091270	/nfs/dbraw/zinc/09/12/70/581091270.db2.gz	VJAJZCNSLLUQCP-UHFFFAOYSA-N	1	0	392.638	4.981	1	30		GJEFRO
CCCCCCCCCCCCCCS(=O)(=O)N1CCC[N+](C)(C)CC1	ZINC000095595215	717139326	/nfs/dbraw/zinc/13/93/26/717139326.db2.gz	OJQYONLNRGZFMF-UHFFFAOYSA-N	1	0	389.670	4.799	1	30		GJEFRO
N#Cc1c2cccc(Cl)n2c(NCCc2ccccc2)c1C1CC[NH2+]CC1	ZINC000040567659	207603851	/nfs/dbraw/zinc/60/38/51/207603851.db2.gz	DGLGJVVGDQCHJX-UHFFFAOYSA-N	1	0	378.907	4.586	1	30		GJEFRO
[NH3+]CCCCCCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O	ZINC000101652306	222474091	/nfs/dbraw/zinc/47/40/91/222474091.db2.gz	OPZTZEGEAXYYIF-UHFFFAOYSA-N	1	0	386.495	4.755	1	30		GJEFRO
COCC[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000101505079	717145157	/nfs/dbraw/zinc/14/51/57/717145157.db2.gz	AUVWRPKUEQVWAX-PGTVFPJISA-N	1	0	389.563	4.920	1	30		GJEFRO
CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CNC(=[NH2+])NC)CC3)s2)s1	ZINC000085592355	291139525	/nfs/dbraw/zinc/13/95/25/291139525.db2.gz	QHZOJPVLNVPIOU-UHFFFAOYSA-N	1	0	399.585	4.581	1	30	biogenic,in-vitro	GJEFRO
CCCCCCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1Br	ZINC000073159489	208034079	/nfs/dbraw/zinc/03/40/79/208034079.db2.gz	ZXJJKXVOUSHBPI-UHFFFAOYSA-N	1	0	399.373	4.940	1	30		GJEFRO
C=C[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccco1)c1ccnc2ccccc21	ZINC000016102187	221357877	/nfs/dbraw/zinc/35/78/77/221357877.db2.gz	BNCYCRLSBXRGLJ-QWGAEKNKSA-N	1	0	388.467	4.622	1	30		GJEFRO
N#CC1(c2ccccc2)CC[NH+](CCNc2ccnc3cc(Cl)ccc32)CC1	ZINC000064559730	222073404	/nfs/dbraw/zinc/07/34/04/222073404.db2.gz	UZFOBJFVJBFXJO-UHFFFAOYSA-N	1	0	390.918	4.857	1	30		GJEFRO
C[N+](C)(C)CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	ZINC000028471761	717115630	/nfs/dbraw/zinc/11/56/30/717115630.db2.gz	NCVXHMLMITTXTQ-YRNVUSSQSA-N	1	0	379.307	4.975	1	30		GJEFRO
C=CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C	ZINC000026295760	212107434	/nfs/dbraw/zinc/10/74/34/212107434.db2.gz	MAIHZMBVHJZTEP-OAQYLSRUSA-N	1	0	398.608	4.891	1	30		GJEFRO
C=CCn1c(=O)ccc2c1CCC[C@@H]2[NH2+]CCc1ccc(Cl)c(Cl)c1	ZINC000013743290	212098949	/nfs/dbraw/zinc/09/89/49/212098949.db2.gz	MRYNXLDJVQYENB-SFHVURJKSA-N	1	0	377.315	4.551	1	30		GJEFRO
CC[NH+](CC)CC#CCCC1([C@@](C)(O)c2ccccc2)SCCCS1	ZINC000013821729	212098760	/nfs/dbraw/zinc/09/87/60/212098760.db2.gz	IRJWUOWTMXXIFO-FQEVSTJZSA-N	1	0	377.619	4.586	1	30		GJEFRO
C[N+](C)(C)c1ccc(CN=Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1	ZINC000034783095	717124516	/nfs/dbraw/zinc/12/45/16/717124516.db2.gz	QZSBCABCLOOGTI-NKVSQWTQSA-N	1	0	383.690	4.556	1	30		GJEFRO
C=C[C@@H]1C[N@+]2(CCCCC)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000299806135	717180305	/nfs/dbraw/zinc/18/03/05/717180305.db2.gz	JCIKIZNYLMKPSL-PTZGSQBNSA-N	1	0	395.567	4.878	1	30		GJEFRO
C[C@@H]1O[C@@H](OCC#Cc2c3ccccc3sc2-c2ccccc2)CC[C@H]1[NH3+]	ZINC000066123231	212076584	/nfs/dbraw/zinc/07/65/84/212076584.db2.gz	FXIGOVOEEWQFPR-SAWYMBPVSA-N	1	0	377.509	4.789	1	30		GJEFRO
C=C(C)Cn1c(=O)ccc2c1CCC[C@H]2[NH2+]CCc1ccc(Cl)c(Cl)c1	ZINC000013743291	206247306	/nfs/dbraw/zinc/24/73/06/206247306.db2.gz	ZTXMRQYKXFYJTE-LJQANCHMSA-N	1	0	391.342	4.941	1	30		GJEFRO
C[NH+](C)[C@H]1CCN(c2c3oc(C(C)(C)C)nc3c(C#N)cc2-c2ccccc2)C1	ZINC000064527032	207802201	/nfs/dbraw/zinc/80/22/01/207802201.db2.gz	YCHZVGVXIWJSCN-SFHVURJKSA-N	1	0	388.515	4.804	1	30		GJEFRO
CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)C	ZINC000096932790	208329753	/nfs/dbraw/zinc/32/97/53/208329753.db2.gz	AOVANADKHBKDEX-UHFFFAOYSA-N	1	0	377.659	4.655	1	30		GJEFRO
CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1	ZINC000072104699	222205661	/nfs/dbraw/zinc/20/56/61/222205661.db2.gz	JHXRYPBZVOMXEL-JOCHJYFZSA-N	1	0	388.963	4.829	1	30		GJEFRO
CCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1	ZINC000072114258	222206962	/nfs/dbraw/zinc/20/69/62/222206962.db2.gz	HXJXHFLBQVOMDB-XMMPIXPASA-N	1	0	382.572	4.955	1	30		GJEFRO
C[C@@H]1O[C@H](OCC#Cc2c3ccccc3sc2-c2ccccc2)CC[C@@H]1[NH3+]	ZINC000066112338	206226506	/nfs/dbraw/zinc/22/65/06/206226506.db2.gz	FXIGOVOEEWQFPR-BUKVSMQUSA-N	1	0	377.509	4.789	1	30		GJEFRO
CCCCCCC[C@@H]1C[C@H](CC(=O)Nc2ccnc3ccc(OC)cc32)C[NH2+]1	ZINC000049745555	222000705	/nfs/dbraw/zinc/00/07/05/222000705.db2.gz	MVJVPOBBJDEKHM-QZTJIDSGSA-N	1	0	383.536	4.911	1	30		GJEFRO
Cc1c(C#N)c2nc(C3CC3)oc2c(N2CC[C@H]([NH+](C)C)C2)c1-c1ccccc1	ZINC000064528241	222072828	/nfs/dbraw/zinc/07/28/28/222072828.db2.gz	GEOPHPGQKYOKHM-SFHVURJKSA-N	1	0	386.499	4.693	1	30		GJEFRO
C1=C(CS/C(NC2CCCCC2)=[NH+]\C2CCCCC2)N2CCCN=C2S1	ZINC000049573630	581091229	/nfs/dbraw/zinc/09/12/29/581091229.db2.gz	UHRQNTXKNDYFNS-UHFFFAOYSA-N	1	0	392.638	4.981	1	30		GJEFRO
CCCCCC[NH+]=C(NC1CCCCC1)SCC1=CSC2=NCCN12	ZINC000049850433	581091809	/nfs/dbraw/zinc/09/18/09/581091809.db2.gz	WCAVHXBYHAXEAP-UHFFFAOYSA-N	1	0	380.627	4.838	1	30		GJEFRO
COCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000101505076	717145184	/nfs/dbraw/zinc/14/51/84/717145184.db2.gz	AUVWRPKUEQVWAX-WLIHWCKTSA-N	1	0	389.563	4.920	1	30		GJEFRO
C=C1CC[NH+](C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1	ZINC000013449234	212098527	/nfs/dbraw/zinc/09/85/27/212098527.db2.gz	XOTAHPXSQYXPAO-KRWDZBQOSA-N	1	0	381.347	4.569	1	30		GJEFRO
C#CCOc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@@H+]2CCC[C@@H]2C1	ZINC000103188840	212081299	/nfs/dbraw/zinc/08/12/99/212081299.db2.gz	NWWYHYOOOGERPY-MRXNPFEDSA-N	1	0	387.479	4.543	1	30		GJEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@H](CO)C1	ZINC000085544956	291139496	/nfs/dbraw/zinc/13/94/96/291139496.db2.gz	AMDIRHCSHNWNKP-AKOJHMQVSA-N	1	0	399.619	4.726	1	30	biogenic,in-vitro	GJEFRO
C=C[C@H]1C[N+]2(CCCCC)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000032129966	212109395	/nfs/dbraw/zinc/10/93/95/212109395.db2.gz	JCIKIZNYLMKPSL-AOWMLZFPSA-N	1	0	395.567	4.878	1	30		GJEFRO
C=CCn1c(=O)ccc2c1CCC[C@H]2[NH2+]CCc1ccc(Cl)c(Cl)c1	ZINC000013743289	206247046	/nfs/dbraw/zinc/24/70/46/206247046.db2.gz	MRYNXLDJVQYENB-GOSISDBHSA-N	1	0	377.315	4.551	1	30		GJEFRO
C=CCOC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OCC=C)C1/C=C/c1ccccc1	ZINC000019794781	212106902	/nfs/dbraw/zinc/10/69/02/212106902.db2.gz	KIVUUBNESBDMRQ-KJFFQWBWSA-N	1	0	379.456	4.766	1	30		GJEFRO
C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\O[C@@H]3CC[NH2+]C3)C[C@H]12	ZINC000049807389	222002678	/nfs/dbraw/zinc/00/26/78/222002678.db2.gz	JQVNMVYCETYIHD-OYCCLCMUSA-N	1	0	386.580	4.579	1	30		GJEFRO
C=C[C@@H]1C[N+]2(CCCCC)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000095818188	222361257	/nfs/dbraw/zinc/36/12/57/222361257.db2.gz	JCIKIZNYLMKPSL-HKUHBWBTSA-N	1	0	395.567	4.878	1	30		GJEFRO
Cc1nnc(NC(=NC2CCCCC2)Nc2cc(C)[nH+]c3ccccc23)s1	ZINC000026151493	212157903	/nfs/dbraw/zinc/15/79/03/212157903.db2.gz	YSUFVRRAEPPLNN-UHFFFAOYSA-N	1	0	380.521	4.916	1	30		GJEFRO