smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCC1(O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C	ZINC000004866067	181165087	/nfs/dbraw/zinc/16/50/87/181165087.db2.gz	ZUUADKUWXZZSRS-MRTDBNBISA-N	1	0	321.464	4.652	40	30		DJEBRO
CCCCC[C@H](C[NH+]1CCCCC1)C(=O)/C=C\c1ccccc1	ZINC000005663011	181268835	/nfs/dbraw/zinc/26/88/35/181268835.db2.gz	QUVOZOFVNMRUGS-HMZRMUTASA-N	1	0	313.485	4.951	40	30		DJEBRO
CCCCCCCC[NH2+]C[C@H](O)c1ccc(Cl)c(Cl)c1	ZINC000001729591	331467441	/nfs/dbraw/zinc/46/74/41/331467441.db2.gz	RPOHAIYGWPGKRS-INIZCTEOSA-N	1	0	318.288	4.977	40	30		DJEBRO
C=CC[NH2+]Cc1c(OCc2ccccc2)ccc2ccccc21	ZINC000006855838	518950098	/nfs/dbraw/zinc/95/00/98/518950098.db2.gz	SDGGBEDNKDLJAZ-UHFFFAOYSA-N	1	0	303.405	4.694	40	30		DJEBRO
CCCC[S@@+](CC)CC(=O)c1ccc(-c2ccccc2)cc1	ZINC000017299240	521255182	/nfs/dbraw/zinc/25/51/82/521255182.db2.gz	CNEPNLSLOZYBEX-QFIPXVFZSA-N	1	0	313.486	4.975	40	30		DJEBRO
CC(C)(C)c1ccc(C[N+](=O)C(C)(C)C)c(C(C)(C)C)c1O	ZINC000001716224	563293422	/nfs/dbraw/zinc/29/34/22/563293422.db2.gz	UENLIZGOGLIYMY-UDWIEESQSA-N	1	0	305.462	4.715	40	30		DJEBRO
CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])CO	ZINC000071788545	563501564	/nfs/dbraw/zinc/50/15/64/563501564.db2.gz	BAJLFGHOMLHSCH-IBGZPJMESA-N	1	0	315.542	4.804	40	30	in-vitro	DJEBRO
CCCCCCCCCCCCCC1=NCC[N+]1(C)CCO	ZINC000104349083	563564354	/nfs/dbraw/zinc/56/43/54/563564354.db2.gz	BICOUHMOUBMSLM-UHFFFAOYSA-N	1	0	311.534	4.539	40	30		DJEBRO
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C	ZINC000245232664	563604548	/nfs/dbraw/zinc/60/45/48/563604548.db2.gz	ZUUADKUWXZZSRS-CRMRCGQCSA-N	1	0	321.464	4.652	40	30		DJEBRO
C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](CC#C[C@@]1(C)CCCC(C)(C)O1)C2	ZINC000013654252	563920978	/nfs/dbraw/zinc/92/09/78/563920978.db2.gz	KTCNDAUIRVPASO-DUXKGJEZSA-N	1	0	317.517	4.628	40	30		DJEBRO
C[S+]1C2(C3CC4CC(C3)CC2C4)C12C1CC3CC(C1)CC2C3	ZINC000005662933	181268657	/nfs/dbraw/zinc/26/86/57/181268657.db2.gz	VIVOCHAUVBEQCV-UHFFFAOYSA-N	1	0	315.546	4.638	40	30		DJEBRO
C=CCOc1ccc(C[NH2+]C2CCCCCCC2)cc1OCC	ZINC000007523417	181471728	/nfs/dbraw/zinc/47/17/28/181471728.db2.gz	QNVVTSSMFDBBOM-UHFFFAOYSA-N	1	0	317.473	4.853	40	30		DJEBRO
CCCCCCC[NH2+]Cc1cc(Cl)c(OCC)c(OC)c1	ZINC000102566594	193896091	/nfs/dbraw/zinc/89/60/91/193896091.db2.gz	LIZKOKBKBFEVJJ-UHFFFAOYSA-N	1	0	313.869	4.807	40	30		DJEBRO
C/[S+]=c1\ssc2c1-c1cc(C)ccc1N(C)C2(C)C	ZINC000005334283	518573161	/nfs/dbraw/zinc/57/31/61/518573161.db2.gz	XYTUQWLQELSQSU-UHFFFAOYSA-N	1	0	308.517	4.714	40	30		DJEBRO
CCCCC[C@@H](C[NH+](C)C)C(/C=C\c1ccccc1Cl)=N\O	ZINC000017064714	520292142	/nfs/dbraw/zinc/29/21/42/520292142.db2.gz	GCWDISGKPGMZSJ-DKYUIHSPSA-N	1	0	322.880	4.942	40	30		DJEBRO
CCCCC[C@H](C[NH+]1CCCCC1)C(=O)/C=C/c1ccccc1	ZINC000017124525	520311513	/nfs/dbraw/zinc/31/15/13/520311513.db2.gz	QUVOZOFVNMRUGS-DAMWEWLOSA-N	1	0	313.485	4.951	40	30		DJEBRO
CC[NH+](CC)[C@H](C)CC(C#N)(c1ccccc1)c1ccccc1	ZINC000001683298	563291384	/nfs/dbraw/zinc/29/13/84/563291384.db2.gz	FMABBUZOXDQKFE-GOSISDBHSA-N	1	0	306.453	4.617	40	30		DJEBRO
CC(C)[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1	ZINC000100433943	563550520	/nfs/dbraw/zinc/55/05/20/563550520.db2.gz	XLYIKINYBVURBX-HMEGDOLUSA-N	1	0	308.425	4.565	40	30		DJEBRO
CCCCCCCC[NH2+]Cc1ccc(OCC)c(OCC)c1	ZINC000102561778	563559582	/nfs/dbraw/zinc/55/95/82/563559582.db2.gz	HAQGABXRLORPPF-UHFFFAOYSA-N	1	0	307.478	4.934	40	30		DJEBRO
CC[C@H]1C(=NO)[C@H](CC)[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1	ZINC000013371140	563658142	/nfs/dbraw/zinc/65/81/42/563658142.db2.gz	CKEIFXSNZGOKPW-WTGUMLROSA-N	1	0	322.452	4.955	40	30		DJEBRO
CC[C@@H]1C(=NO)[C@@H](CC)[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1	ZINC000004118989	181076178	/nfs/dbraw/zinc/07/61/78/181076178.db2.gz	CKEIFXSNZGOKPW-LWYYNNOASA-N	1	0	322.452	4.955	40	30		DJEBRO
C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1CC	ZINC000004143660	181078498	/nfs/dbraw/zinc/07/84/98/181078498.db2.gz	CSTHTSWEEQLRRV-CIAFKFPVSA-N	1	0	321.464	4.796	40	30		DJEBRO
C[N+](C)=Cc1ccc(N(c2ccccc2)c2ccccc2)s1	ZINC000016248922	182038542	/nfs/dbraw/zinc/03/85/42/182038542.db2.gz	DSPNBIFLHLDHKS-UHFFFAOYSA-N	1	0	307.442	4.909	40	30		DJEBRO
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1C	ZINC000245232665	332482921	/nfs/dbraw/zinc/48/29/21/332482921.db2.gz	ZUUADKUWXZZSRS-MPMRWZLSSA-N	1	0	321.464	4.652	40	30		DJEBRO
CCCCCCCC[NH2+]C[C@@H](O)c1ccc(Cl)c(Cl)c1	ZINC000049917516	520036020	/nfs/dbraw/zinc/03/60/20/520036020.db2.gz	RPOHAIYGWPGKRS-MRXNPFEDSA-N	1	0	318.288	4.977	40	30		DJEBRO
CCCC[S@+](CC)CC(=O)c1ccc(-c2ccccc2)cc1	ZINC000004777901	521255502	/nfs/dbraw/zinc/25/55/02/521255502.db2.gz	CNEPNLSLOZYBEX-JOCHJYFZSA-N	1	0	313.486	4.975	40	30		DJEBRO
C1CCC(N/C(=[NH+]/C2CCCCC2)OC2CCCCC2)CC1	ZINC000001676646	563290731	/nfs/dbraw/zinc/29/07/31/563290731.db2.gz	CRJIBFDSEQEKLM-UHFFFAOYSA-N	1	0	306.494	4.947	40	30		DJEBRO
C[NH+](C)CC(C)(C)C(=CCc1ccccc1)N=Nc1ccccc1	ZINC000031829807	563441075	/nfs/dbraw/zinc/44/10/75/563441075.db2.gz	CWXTUMLAPDPTRN-KPZWNYGJSA-N	1	0	321.468	4.756	40	30		DJEBRO
C=CCC1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C	ZINC000004866066	181165302	/nfs/dbraw/zinc/16/53/02/181165302.db2.gz	ZUUADKUWXZZSRS-JADJLQFSSA-N	1	0	321.464	4.652	40	30		DJEBRO
C=C[C@@H](COC(c1ccccc1)c1ccccc1)[NH+](CC)CC	ZINC000006384815	181336619	/nfs/dbraw/zinc/33/66/19/181336619.db2.gz	QNMZPIDKBWPGTD-FQEVSTJZSA-N	1	0	309.453	4.689	40	30		DJEBRO
CCCCC[C@@H](C[N+](C)(C)C)C(=O)/C=C/c1ccc(Cl)cc1	ZINC000001578935	257231375	/nfs/dbraw/zinc/23/13/75/257231375.db2.gz	UCPLHEGTSICXHV-WKOYGUFESA-N	1	0	322.900	4.825	40	30		DJEBRO
O=C(/C=C\c1ccccc1)C[C@H](c1ccccc1)[NH+]1CCCCC1	ZINC000016892849	527658292	/nfs/dbraw/zinc/65/82/92/527658292.db2.gz	GMHXCYBKRIQGOF-KSAKKHMLSA-N	1	0	319.448	4.886	40	30		DJEBRO
Fc1ccccc1C=NNc1c2ccccc2[nH+]c2ccccc21	ZINC000006896495	563334690	/nfs/dbraw/zinc/33/46/90/563334690.db2.gz	PFXBISYHVBHQQW-LPYMAVHISA-N	1	0	315.351	4.973	40	30		DJEBRO
CC[C@@H]1C(=NO)[C@@H](CC)[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1	ZINC000055062739	563471150	/nfs/dbraw/zinc/47/11/50/563471150.db2.gz	CKEIFXSNZGOKPW-VNTMZGSJSA-N	1	0	322.452	4.955	40	30		DJEBRO
CCCCCCCCCCCCCCCCOC[C@@H](O)C[NH3+]	ZINC000100237633	563587130	/nfs/dbraw/zinc/58/71/30/563587130.db2.gz	KNBRPQDRSHZFPQ-IBGZPJMESA-N	1	0	315.542	4.804	40	30		DJEBRO
C=CCOc1ccc(C[NH2+][C@@H](C)c2ccccc2)cc1OCC	ZINC000008254486	563834393	/nfs/dbraw/zinc/83/43/93/563834393.db2.gz	DRSRPDJNRAWDOV-INIZCTEOSA-N	1	0	311.425	4.501	40	30		DJEBRO
CC(C)(C)c1ccc(C[N+](=O)C(C)(C)C)c(C(C)(C)C)c1O	ZINC000001716225	180890850	/nfs/dbraw/zinc/89/08/50/180890850.db2.gz	UENLIZGOGLIYMY-NDENLUEZSA-N	1	0	305.462	4.715	40	30		DJEBRO
CCCCCCCCC[n+]1cccc(C(=O)c2ccccc2)c1	ZINC000001712161	180891253	/nfs/dbraw/zinc/89/12/53/180891253.db2.gz	ZFAGINMHPYVLGJ-UHFFFAOYSA-N	1	0	310.461	4.956	40	30		DJEBRO
C[NH+](C)CC(C)(C)C(=CCc1ccccc1)N=Nc1ccccc1	ZINC000017194759	182079219	/nfs/dbraw/zinc/07/92/19/182079219.db2.gz	CWXTUMLAPDPTRN-KZURETKOSA-N	1	0	321.468	4.756	40	30		DJEBRO
C=CC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1Cl	ZINC000006855862	518953583	/nfs/dbraw/zinc/95/35/83/518953583.db2.gz	NIYXVBUFAITNTJ-UHFFFAOYSA-N	1	0	322.235	4.848	40	30		DJEBRO
C=CC[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1	ZINC000006855925	518956341	/nfs/dbraw/zinc/95/63/41/518956341.db2.gz	LDOAUFSCHHCBJZ-UHFFFAOYSA-N	1	0	322.235	4.848	40	30		DJEBRO
CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C/c1ccc(Cl)cc1	ZINC000001725848	520291255	/nfs/dbraw/zinc/29/12/55/520291255.db2.gz	NDWGHLKOVFUSPK-ISBHARSQSA-N	1	0	307.865	4.680	40	30		DJEBRO
CCCCC[C@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Cl)cc1	ZINC000016954851	520311044	/nfs/dbraw/zinc/31/10/44/520311044.db2.gz	NDWGHLKOVFUSPK-IVOILVROSA-N	1	0	307.865	4.680	40	30		DJEBRO
CC[NH+](CC)C(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	ZINC000001591436	563286828	/nfs/dbraw/zinc/28/68/28/563286828.db2.gz	AEQBNJJUNLWISM-CSKARUKUSA-N	1	0	314.256	4.696	40	30		DJEBRO
CCCCCCCCCCCCCC[n+]1cccc(C(N)=O)c1	ZINC000095891202	563530612	/nfs/dbraw/zinc/53/06/12/563530612.db2.gz	RGZKWBAIYSCILT-UHFFFAOYSA-O	1	0	319.513	4.774	40	30		DJEBRO
CCCCCCCCCCCCOC(=O)C[N+](C)(CC)CC	ZINC000100923954	563554230	/nfs/dbraw/zinc/55/42/30/563554230.db2.gz	DFYOXOKGOZSZBN-UHFFFAOYSA-N	1	0	314.534	4.937	40	30		DJEBRO
CCCCCCCCCCCCCCCCOC[C@H](O)C[NH3+]	ZINC000100237629	563586793	/nfs/dbraw/zinc/58/67/93/563586793.db2.gz	KNBRPQDRSHZFPQ-LJQANCHMSA-N	1	0	315.542	4.804	40	30		DJEBRO
C=CCOc1c(Cl)cc(C[NH2+]CCCCCC)cc1OC	ZINC000007260971	563832039	/nfs/dbraw/zinc/83/20/39/563832039.db2.gz	JVQKOEDOLBJTOG-UHFFFAOYSA-N	1	0	311.853	4.583	40	30		DJEBRO
CCCCC[C@H](C[NH+](C)C)C(=O)/C=C/c1ccc(Cl)cc1	ZINC000001725850	180892110	/nfs/dbraw/zinc/89/21/10/180892110.db2.gz	NDWGHLKOVFUSPK-QSOAKEGCSA-N	1	0	307.865	4.680	40	30		DJEBRO
CCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	ZINC000060292359	184145660	/nfs/dbraw/zinc/14/56/60/184145660.db2.gz	HYPHVSJUVHDHIL-UHFFFAOYSA-N	1	0	314.534	4.937	40	30	in-vitro	DJEBRO
CCCCC[C@H](C[N+](C)(C)C)C(=O)/C=C\c1ccc(Cl)cc1	ZINC000016979247	520313538	/nfs/dbraw/zinc/31/35/38/520313538.db2.gz	UCPLHEGTSICXHV-VWILAXROSA-N	1	0	322.900	4.825	40	30		DJEBRO
C=CCOc1c(Cl)cc(C[NH2+]C2CCCCCC2)cc1OC	ZINC000007525137	563831935	/nfs/dbraw/zinc/83/19/35/563831935.db2.gz	WJLZWLIBNVJZOG-UHFFFAOYSA-N	1	0	323.864	4.726	40	30		DJEBRO
CN(C)c1ccc(C=[NH+]N(c2ccccc2)c2ccccc2)cc1	ZINC000254489654	563785092	/nfs/dbraw/zinc/78/50/92/563785092.db2.gz	YTJZGOONVHNAQC-UHFFFAOYSA-N	1	0	315.420	4.925	40	30		DJEBRO
C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](CC#C[C@]1(C)CCCC(C)(C)O1)C2	ZINC000217753062	563868196	/nfs/dbraw/zinc/86/81/96/563868196.db2.gz	KTCNDAUIRVPASO-UIFIKXQLSA-N	1	0	317.517	4.628	40	30		DJEBRO
C=CCC1(O)[C@@H](C)[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C	ZINC000004866069	181165057	/nfs/dbraw/zinc/16/50/57/181165057.db2.gz	ZUUADKUWXZZSRS-USNOLKROSA-N	1	0	321.464	4.652	40	30		DJEBRO
CC[NH+](CC)[C@@H](C)CC(C#N)(c1ccccc1)c1ccccc1	ZINC000006384797	181336309	/nfs/dbraw/zinc/33/63/09/181336309.db2.gz	FMABBUZOXDQKFE-SFHVURJKSA-N	1	0	306.453	4.617	40	30		DJEBRO
Cc1ccc(NC(=[NH2+])C(c2ccccc2)c2ccccc2)cc1	ZINC000006522407	181348838	/nfs/dbraw/zinc/34/88/38/181348838.db2.gz	YGINBZOVBWUPNW-UHFFFAOYSA-N	1	0	300.405	4.816	40	30		DJEBRO
C=CC[NH2+]Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	ZINC000020158583	182194069	/nfs/dbraw/zinc/19/40/69/182194069.db2.gz	PGFCKFYQCQLXHS-UHFFFAOYSA-N	1	0	315.722	4.894	40	30		DJEBRO
CCCCC[C@@H](C[NH+]1CCCCC1)C(=O)/C=C/c1ccccc1	ZINC000017124521	520290885	/nfs/dbraw/zinc/29/08/85/520290885.db2.gz	QUVOZOFVNMRUGS-JWHUVLAVSA-N	1	0	313.485	4.951	40	30		DJEBRO
CCCCOc1ccc(NC(=[NH2+])Nc2ccc(Cl)cc2)cc1	ZINC000005421922	520882657	/nfs/dbraw/zinc/88/26/57/520882657.db2.gz	RFYALWRZJIRDDV-UHFFFAOYSA-N	1	0	317.820	4.577	40	30		DJEBRO
C=CCOc1ccc(C[NH2+][C@H](C)c2ccccc2)cc1OCC	ZINC000008254488	563834432	/nfs/dbraw/zinc/83/44/32/563834432.db2.gz	DRSRPDJNRAWDOV-MRXNPFEDSA-N	1	0	311.425	4.501	40	30		DJEBRO
CCC[N+](/C=C/C(=O)c1ccc(CC)cc1)(CCC)CCC	ZINC000002557625	563938959	/nfs/dbraw/zinc/93/89/59/563938959.db2.gz	HXMMTPYBMDQDBN-GHRIWEEISA-N	1	0	302.482	4.992	40	30		DJEBRO
CCC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1	ZINC000004375755	181104367	/nfs/dbraw/zinc/10/43/67/181104367.db2.gz	UWBQKEUMMHOFLM-UUQDRWEJSA-N	1	0	308.425	4.709	40	30		DJEBRO
C=CCC1(O)[C@H](C)[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C	ZINC000004866068	181165224	/nfs/dbraw/zinc/16/52/24/181165224.db2.gz	ZUUADKUWXZZSRS-XWQUXTCQSA-N	1	0	321.464	4.652	40	30		DJEBRO
CC(C)[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1	ZINC000004936372	181175029	/nfs/dbraw/zinc/17/50/29/181175029.db2.gz	XLYIKINYBVURBX-UNYXKXLKSA-N	1	0	308.425	4.565	40	30		DJEBRO
Cc1ccc(CC=C(N=Nc2ccccc2)[C@@H](C)C[NH+](C)C)cc1	ZINC000008652515	525960897	/nfs/dbraw/zinc/96/08/97/525960897.db2.gz	GOOGVBACIRYQFW-WNMNIRTISA-N	1	0	321.468	4.674	40	30		DJEBRO
O=C(/C=C\c1ccccc1)C[C@@H](c1ccccc1)[NH+]1CCCCC1	ZINC000016892852	527657726	/nfs/dbraw/zinc/65/77/26/527657726.db2.gz	GMHXCYBKRIQGOF-MTVZPNFRSA-N	1	0	319.448	4.886	40	30		DJEBRO
Cc1ccc(CC=C(N=Nc2ccccc2)[C@@H](C)C[NH+](C)C)cc1	ZINC000005759500	563330921	/nfs/dbraw/zinc/33/09/21/563330921.db2.gz	GOOGVBACIRYQFW-CNTQNIPESA-N	1	0	321.468	4.674	40	30		DJEBRO
CCC[C@H]1/C(=N/O)C[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1	ZINC000013304227	563380124	/nfs/dbraw/zinc/38/01/24/563380124.db2.gz	UWBQKEUMMHOFLM-LGWXGMAKSA-N	1	0	308.425	4.709	40	30		DJEBRO
CCCCCCC[NH2+]Cc1cc(Cl)c(OC)c(OCC)c1	ZINC000102566577	563559260	/nfs/dbraw/zinc/55/92/60/563559260.db2.gz	RUWQSABQLOWREU-UHFFFAOYSA-N	1	0	313.869	4.807	40	30		DJEBRO
C=CCC1(CC=C)CC[N@@H+]1Cc1c2cccnc2[nH]c1C1CC1	ZINC000072393727	191149381	/nfs/dbraw/zinc/14/93/81/191149381.db2.gz	IYDOJCRVCRSTMT-UHFFFAOYSA-N	1	0	307.441	4.537	40	30		DJEBRO
C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CC	ZINC000004143661	181078663	/nfs/dbraw/zinc/07/86/63/181078663.db2.gz	CSTHTSWEEQLRRV-FNAHDJPLSA-N	1	0	321.464	4.796	40	30		DJEBRO
CCCCC[C@@H](C[NH+]1CCCCC1)C(=O)/C=C\c1ccccc1	ZINC000005663007	181268894	/nfs/dbraw/zinc/26/88/94/181268894.db2.gz	QUVOZOFVNMRUGS-KYFVDPIZSA-N	1	0	313.485	4.951	40	30		DJEBRO
CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccc(N(C)C)cc2)C1	ZINC000408564233	257229738	/nfs/dbraw/zinc/22/97/38/257229738.db2.gz	WOFDIFQZCDAHSL-UTZKEFOASA-N	1	0	314.473	4.854	40	30		DJEBRO
Cc1ccc(CC=C(N=Nc2ccccc2)[C@@H](C)C[NH+](C)C)cc1	ZINC000017174873	525946794	/nfs/dbraw/zinc/94/67/94/525946794.db2.gz	GOOGVBACIRYQFW-PRCQGMPOSA-N	1	0	321.468	4.674	40	30		DJEBRO
N#CC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	ZINC000001683299	563290996	/nfs/dbraw/zinc/29/09/96/563290996.db2.gz	LTLGIUYCSNPEMF-UHFFFAOYSA-N	1	0	318.464	4.762	40	30		DJEBRO
CCC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1	ZINC000100438674	563550628	/nfs/dbraw/zinc/55/06/28/563550628.db2.gz	UWBQKEUMMHOFLM-MKBUDFMRSA-N	1	0	308.425	4.709	40	30		DJEBRO
COc1ccc(C=NNc2cc(C)[nH+]c3c(C)cc(C)cc23)cc1	ZINC000005006985	181189884	/nfs/dbraw/zinc/18/98/84/181189884.db2.gz	GTBHENVBJUHVGK-CIAFOILYSA-N	1	0	319.408	4.615	40	30		DJEBRO
C[NH+](C)CC(C)(C)C(=CCc1ccccc1)N=Nc1ccccc1	ZINC000016953427	182066017	/nfs/dbraw/zinc/06/60/17/182066017.db2.gz	CWXTUMLAPDPTRN-OHDNXCHDSA-N	1	0	321.468	4.756	40	30		DJEBRO
Cc1[nH+]c2ccccc2c(N)c1C(=O)/C=C/c1ccc(Cl)cc1	ZINC000017056319	182073334	/nfs/dbraw/zinc/07/33/34/182073334.db2.gz	OBKZRPXRKSJICF-DHZHZOJOSA-N	1	0	322.795	4.675	40	30		DJEBRO
C=CC[NH2+]Cc1c(OCc2ccc(F)cc2)ccc2ccccc21	ZINC000006855834	518950164	/nfs/dbraw/zinc/95/01/64/518950164.db2.gz	SAQKPMKPVCLZOX-UHFFFAOYSA-N	1	0	321.395	4.834	40	30		DJEBRO
C=CC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1	ZINC000006855846	518952962	/nfs/dbraw/zinc/95/29/62/518952962.db2.gz	AYTXVBDWKQKRJZ-UHFFFAOYSA-N	1	0	322.235	4.848	40	30		DJEBRO
O/N=C1\[C@H]([NH+](C2CCCCC2)C2CCCCC2)[C@@H]2CC[C@H]1C2	ZINC000100971182	563633138	/nfs/dbraw/zinc/63/31/38/563633138.db2.gz	WGDYUICNESCZSZ-WPXQIGFWSA-N	1	0	304.478	4.583	40	30		DJEBRO
Cc1ccc2ccccc2c1C[N+](C)(C)CC#Cc1ccccc1	ZINC000003118143	568415115	/nfs/dbraw/zinc/41/51/15/568415115.db2.gz	XUIMKYCWGMPGEW-UHFFFAOYSA-N	1	0	314.452	4.776	40	30		DJEBRO
O=C(/C=C/c1ccccc1)C[C@H](c1ccccc1)[NH+]1CCCCC1	ZINC000001683581	180887617	/nfs/dbraw/zinc/88/76/17/180887617.db2.gz	GMHXCYBKRIQGOF-JXVRESAISA-N	1	0	319.448	4.886	40	30		DJEBRO
CCCCCCCC[NH2+]Cc1cc(Cl)c(OC)c(OC)c1	ZINC000102561760	517556006	/nfs/dbraw/zinc/55/60/06/517556006.db2.gz	TYZUQIIHVCLGBM-UHFFFAOYSA-N	1	0	313.869	4.807	40	30		DJEBRO
CC(C)(C)N=C(CC[NH+]1CCCCC1)Nc1ccccc1Cl	ZINC000001572269	563285646	/nfs/dbraw/zinc/28/56/46/563285646.db2.gz	ATDPICXNKRCDRR-UHFFFAOYSA-N	1	0	321.896	4.634	40	30		DJEBRO
C[NH+](C)CC(C)(C)C(=CCc1ccccc1)N=Nc1ccccc1	ZINC000001620550	563287846	/nfs/dbraw/zinc/28/78/46/563287846.db2.gz	CWXTUMLAPDPTRN-RKQLCQROSA-N	1	0	321.468	4.756	40	30		DJEBRO
CCCCCCCCCCCC1=[NH+]C(C)(C)CN1C[C@@H](C)O	ZINC000001854972	563296191	/nfs/dbraw/zinc/29/61/91/563296191.db2.gz	IXDCGKCZHSLDOF-QGZVFWFLSA-N	1	0	310.526	4.781	40	30		DJEBRO
CCCCCCCCCC[C@@H]1[NH2+]CCc2cc(O)c(O)cc21	ZINC000100986624	563555421	/nfs/dbraw/zinc/55/54/21/563555421.db2.gz	XTGQKELRAHOJLG-KRWDZBQOSA-N	1	0	305.462	4.815	40	30		DJEBRO
CC(=O)/C=C/C=C/C=C\[NH+]=C(c1ccccc1)c1ccccc1	ZINC000005601774	181262347	/nfs/dbraw/zinc/26/23/47/181262347.db2.gz	QHNLIUNQSNZTOE-IDKUCDQTSA-N	1	0	301.389	4.739	40	30		DJEBRO
CCC(C)(C)[C@H]1CCC(=O)C(=CNc2ccc(N(C)C)cc2)C1	ZINC000408564229	257229628	/nfs/dbraw/zinc/22/96/28/257229628.db2.gz	WOFDIFQZCDAHSL-IYOXOMEYSA-N	1	0	314.473	4.854	40	30		DJEBRO
CCCCC[C@@H](C[NH+](C)C)C(/C=C/c1ccccc1Cl)=N/O	ZINC000017064716	520291205	/nfs/dbraw/zinc/29/12/05/520291205.db2.gz	GCWDISGKPGMZSJ-SMXRGSRCSA-N	1	0	322.880	4.942	40	30		DJEBRO
CCCCC[C@@H](C[N+](C)(C)C)C(=O)/C=C\c1ccc(Cl)cc1	ZINC000016979245	520291966	/nfs/dbraw/zinc/29/19/66/520291966.db2.gz	UCPLHEGTSICXHV-IFCKCIONSA-N	1	0	322.900	4.825	40	30		DJEBRO
Cc1ccc(CC=C(N=Nc2ccccc2)[C@@H](C)C[NH+](C)C)cc1	ZINC000017174872	525962312	/nfs/dbraw/zinc/96/23/12/525962312.db2.gz	GOOGVBACIRYQFW-JBNHNGGPSA-N	1	0	321.468	4.674	40	30		DJEBRO
C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	ZINC000002042706	560186333	/nfs/dbraw/zinc/18/63/33/560186333.db2.gz	ILJNEWQDWFOAGR-LJQANCHMSA-N	1	0	318.464	4.761	40	30	in-vitro	DJEBRO
C=CCC1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1C	ZINC000013633503	563922831	/nfs/dbraw/zinc/92/28/31/563922831.db2.gz	ZUUADKUWXZZSRS-DEPWHIHDSA-N	1	0	321.464	4.652	40	30		DJEBRO
O=C1c2ccc3ccccc3c2CC[C@H]1[n+]1ccc2ccccc2c1	ZINC000001668748	180886020	/nfs/dbraw/zinc/88/60/20/180886020.db2.gz	VORBVDRMVGQKJS-JOCHJYFZSA-N	1	0	324.403	4.651	40	30		DJEBRO
C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1CC	ZINC000004143659	181078810	/nfs/dbraw/zinc/07/88/10/181078810.db2.gz	CSTHTSWEEQLRRV-MYGLTJDJSA-N	1	0	321.464	4.796	40	30		DJEBRO
CCOc1ccccc1C=NNc1cc(C)[nH+]c2ccc(C)cc12	ZINC000005006958	181190144	/nfs/dbraw/zinc/19/01/44/181190144.db2.gz	KEZHGZQPCVWTLX-FYJGNVAPSA-N	1	0	319.408	4.696	40	30		DJEBRO
CC(=O)/C=C/C=C\C=C/[NH+]=C(c1ccccc1)c1ccccc1	ZINC000005573596	181259236	/nfs/dbraw/zinc/25/92/36/181259236.db2.gz	QHNLIUNQSNZTOE-FQHJSAEWSA-N	1	0	301.389	4.739	40	30		DJEBRO
C=CCOc1ccc(C[NH2+]C(C)(C)CC(C)(C)C)cc1OC	ZINC000006857366	181398461	/nfs/dbraw/zinc/39/84/61/181398461.db2.gz	LKNIMXJZEKSCKP-UHFFFAOYSA-N	1	0	305.462	4.564	40	30		DJEBRO
CC(=O)/C=C\C=C\C=C/[NH+]=C(c1ccccc1)c1ccccc1	ZINC000017108395	182074588	/nfs/dbraw/zinc/07/45/88/182074588.db2.gz	QHNLIUNQSNZTOE-WHHQPIDYSA-N	1	0	301.389	4.739	40	30		DJEBRO
CCCCC[C@H](C[N+](C)(C)C)C(=O)/C=C/c1ccc(Cl)cc1	ZINC000001578937	257231318	/nfs/dbraw/zinc/23/13/18/257231318.db2.gz	UCPLHEGTSICXHV-GWKQRERASA-N	1	0	322.900	4.825	40	30		DJEBRO
CCC[S+](CCC)CC(=O)c1ccc(-c2ccccc2)cc1	ZINC000004777900	521324054	/nfs/dbraw/zinc/32/40/54/521324054.db2.gz	GSWFYDAXROIUDF-UHFFFAOYSA-N	1	0	313.486	4.975	40	30		DJEBRO
CC(C)(C)c1ccc(C(=O)C[N+]2(C)CCCc3ccccc32)cc1	ZINC000001664854	563289841	/nfs/dbraw/zinc/28/98/41/563289841.db2.gz	LWPKOBFFJUWDOV-UHFFFAOYSA-N	1	0	322.472	4.750	40	30		DJEBRO
CCCCCCC[NH2+]Cc1cc(Br)ccc1OC	ZINC000102568260	563559280	/nfs/dbraw/zinc/55/92/80/563559280.db2.gz	OXSNVZVLADVTNB-UHFFFAOYSA-N	1	0	314.267	4.518	40	30		DJEBRO
C=CCOc1ccc(C[NH2+]CCCCCCC)cc1OCC	ZINC000102568117	563559352	/nfs/dbraw/zinc/55/93/52/563559352.db2.gz	OUTGOUKGZGNZLK-UHFFFAOYSA-N	1	0	305.462	4.710	40	30		DJEBRO
O=[N+](Cc1ccc(OCc2ccccc2)cc1)c1ccccc1	ZINC000104078423	563562146	/nfs/dbraw/zinc/56/21/46/563562146.db2.gz	KYLCJCDVBOKTOM-UHFFFAOYSA-N	1	0	303.361	4.527	40	30		DJEBRO
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH+](C1CCCCC1)C1CCCCC1	ZINC000100971186	563633169	/nfs/dbraw/zinc/63/31/69/563633169.db2.gz	WGDYUICNESCZSZ-IRCLTDAMSA-N	1	0	304.478	4.583	40	30		DJEBRO
C[C@]12C[C@H](CC(C)(C)C1)[N@H+](CC#C[C@@]1(C)CCCC(C)(C)O1)C2	ZINC000013654254	563920906	/nfs/dbraw/zinc/92/09/06/563920906.db2.gz	KTCNDAUIRVPASO-DZFGPLHGSA-N	1	0	317.517	4.628	40	30		DJEBRO
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1C	ZINC000245232666	332482958	/nfs/dbraw/zinc/48/29/58/332482958.db2.gz	ZUUADKUWXZZSRS-YHXSNJQLSA-N	1	0	321.464	4.652	40	30		DJEBRO
C=CC[NH2+]Cc1ccccc1OCc1ccc(Cl)cc1Cl	ZINC000006855942	518955855	/nfs/dbraw/zinc/95/58/55/518955855.db2.gz	CROQFPDSJYJCGX-UHFFFAOYSA-N	1	0	322.235	4.848	40	30		DJEBRO
O=[N+]([O-])c1ccc(/C=[NH+]/CC23CC4C[C@H](C2)CC[C@@H](C4)C3)cc1	ZINC000013647401	563468358	/nfs/dbraw/zinc/46/83/58/563468358.db2.gz	IFUVBISNUDEFNV-GHWNFMSXSA-N	1	0	312.413	4.620	40	30		DJEBRO
CCCCCCCCCC[C@H]1[NH2+]CCc2cc(O)c(O)cc21	ZINC000100986622	563555429	/nfs/dbraw/zinc/55/54/29/563555429.db2.gz	XTGQKELRAHOJLG-QGZVFWFLSA-N	1	0	305.462	4.815	40	30		DJEBRO
C=CCOc1ccc(C[NH2+]C(C)(C)CC(C)(C)C)cc1OCC	ZINC000007520922	563832240	/nfs/dbraw/zinc/83/22/40/563832240.db2.gz	YUUZHZDPSJKVPD-UHFFFAOYSA-N	1	0	319.489	4.955	40	30		DJEBRO
C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	ZINC000001683300	180887457	/nfs/dbraw/zinc/88/74/57/180887457.db2.gz	ILJNEWQDWFOAGR-IBGZPJMESA-N	1	0	318.464	4.761	40	30	in-vitro	DJEBRO
C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1CC	ZINC000004143657	181078462	/nfs/dbraw/zinc/07/84/62/181078462.db2.gz	CSTHTSWEEQLRRV-CLAROIROSA-N	1	0	321.464	4.796	40	30		DJEBRO
CCCCC[C@@H](C[NH+](C)C)C(/C=C\c1ccccc1Cl)=N/O	ZINC000104194347	257232596	/nfs/dbraw/zinc/23/25/96/257232596.db2.gz	GCWDISGKPGMZSJ-VMHXYNOISA-N	1	0	322.880	4.942	40	30		DJEBRO
CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCC	ZINC000100076256	332207224	/nfs/dbraw/zinc/20/72/24/332207224.db2.gz	GXHWNTIZGWQXFA-UHFFFAOYSA-N	1	0	314.534	4.937	40	30		DJEBRO
CCCCCCCCCCCCOC(=O)C[N+](C)(C)CC	ZINC000100077054	332207241	/nfs/dbraw/zinc/20/72/41/332207241.db2.gz	KBISCPKJNKYXBI-UHFFFAOYSA-N	1	0	300.507	4.547	40	30		DJEBRO
C=CC[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21	ZINC000006855842	518951249	/nfs/dbraw/zinc/95/12/49/518951249.db2.gz	NLJWDROOSJDMRF-UHFFFAOYSA-N	1	0	321.395	4.834	40	30		DJEBRO
CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Cl)cc1	ZINC000016954850	520291025	/nfs/dbraw/zinc/29/10/25/520291025.db2.gz	NDWGHLKOVFUSPK-DDKJEQMHSA-N	1	0	307.865	4.680	40	30		DJEBRO
C=CC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1	ZINC000006855879	563832042	/nfs/dbraw/zinc/83/20/42/563832042.db2.gz	QSFYVBPCAULPSR-UHFFFAOYSA-N	1	0	322.235	4.848	40	30		DJEBRO
C=C[C@H](COC(c1ccccc1)c1ccccc1)[NH+](CC)CC	ZINC000001593599	180877156	/nfs/dbraw/zinc/87/71/56/180877156.db2.gz	QNMZPIDKBWPGTD-HXUWFJFHSA-N	1	0	309.453	4.689	40	30		DJEBRO
O=C1c2ccc3ccccc3c2CC[C@@H]1[n+]1ccc2ccccc2c1	ZINC000004782888	181151113	/nfs/dbraw/zinc/15/11/13/181151113.db2.gz	VORBVDRMVGQKJS-QFIPXVFZSA-N	1	0	324.403	4.651	40	30		DJEBRO
CC(=O)/C=C\C=C/C=C\[NH+]=C(c1ccccc1)c1ccccc1	ZINC000017108393	182075200	/nfs/dbraw/zinc/07/52/00/182075200.db2.gz	QHNLIUNQSNZTOE-KEAPGLFYSA-N	1	0	301.389	4.739	40	30		DJEBRO
CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C	ZINC000100070029	332207166	/nfs/dbraw/zinc/20/71/66/332207166.db2.gz	ZHGODHXATVLZHE-UHFFFAOYSA-N	1	0	314.534	4.937	40	30		DJEBRO
CCCCC[C@@H](C[NH+](C)C)C(/C=C/c1ccccc1Cl)=N\O	ZINC000005385203	520292295	/nfs/dbraw/zinc/29/22/95/520292295.db2.gz	GCWDISGKPGMZSJ-ZWIZDPGDSA-N	1	0	322.880	4.942	40	30		DJEBRO
CCCCCCCCCCCC1=[NH+]C(C)(C)CN1C[C@H](C)O	ZINC000001768308	563294997	/nfs/dbraw/zinc/29/49/97/563294997.db2.gz	IXDCGKCZHSLDOF-KRWDZBQOSA-N	1	0	310.526	4.781	40	30		DJEBRO
CC[NH+](CC)C(C)(C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	ZINC000031961798	563441114	/nfs/dbraw/zinc/44/11/14/563441114.db2.gz	AEQBNJJUNLWISM-NTMALXAHSA-N	1	0	314.256	4.696	40	30		DJEBRO
C=CCOc1ccc(C[NH2+]CCCCCCCC)cc1OC	ZINC000102561833	563559363	/nfs/dbraw/zinc/55/93/63/563559363.db2.gz	PHMZDKRCGCHFRR-UHFFFAOYSA-N	1	0	305.462	4.710	40	30		DJEBRO
C=CCc1cc(C(C)(C)CC(C)(C)C)cc(C[NH+](C)C)c1O	ZINC000001718273	563841830	/nfs/dbraw/zinc/84/18/30/563841830.db2.gz	ODNSKVDUFODFDV-UHFFFAOYSA-N	1	0	303.490	4.896	40	30		DJEBRO
C=CCOc1c(CCC)cc(C[NH+](CC)CC)cc1CCC	ZINC000001681050	563924848	/nfs/dbraw/zinc/92/48/48/563924848.db2.gz	GBUMTIZBDFDEMA-UHFFFAOYSA-N	1	0	303.490	4.998	40	30		DJEBRO