smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@@H+](Cc1cccs1)Cc1cnc(C(C)C)s1	ZINC000119928451	330380386	/nfs/dbraw/zinc/38/03/86/330380386.db2.gz	DEYGURZGIFMUAB-UHFFFAOYSA-N	1	2	292.473	4.516	20	30		CJEDLO
C=CC[N@H+](Cc1cccs1)Cc1cnc(C(C)C)s1	ZINC000119928451	330380385	/nfs/dbraw/zinc/38/03/85/330380385.db2.gz	DEYGURZGIFMUAB-UHFFFAOYSA-N	1	2	292.473	4.516	20	30		CJEDLO
CCCOc1cc(C)ccc1[NH2+]CCCC(C)(C)C#N	ZINC000153430663	327029239	/nfs/dbraw/zinc/02/92/39/327029239.db2.gz	FZVSLTTZWPUNRS-UHFFFAOYSA-N	1	2	274.408	4.526	20	30		CJEDLO
Cc1ccc(CS[C@@H](C)c2ccc(C#N)cc2)c(C)[nH+]1	ZINC000184824343	329263162	/nfs/dbraw/zinc/26/31/62/329263162.db2.gz	BUAHEDIVHSLLFU-AWEZNQCLSA-N	1	2	282.412	4.565	20	30		CJEDLO
Cc1ccc(CS[C@H](C)c2ccc(C#N)cc2)c(C)[nH+]1	ZINC000184824370	329263253	/nfs/dbraw/zinc/26/32/53/329263253.db2.gz	BUAHEDIVHSLLFU-CQSZACIVSA-N	1	2	282.412	4.565	20	30		CJEDLO
Cc1ccc(CS[C@H](C)c2cccc(C#N)c2)c(C)[nH+]1	ZINC000190828642	328547811	/nfs/dbraw/zinc/54/78/11/328547811.db2.gz	WUIORIDIEMWLNU-CQSZACIVSA-N	1	2	282.412	4.565	20	30		CJEDLO
C=CCC[C@H]([NH2+]Cc1nc(C(C)C)cs1)c1ccco1	ZINC000285912684	264564204	/nfs/dbraw/zinc/56/42/04/264564204.db2.gz	DIGMXUOMEGXFKB-ZDUSSCGKSA-N	1	2	290.432	4.657	20	30		CJEDLO
Cc1cc2ccccc2[nH+]c1N[C@@H](C)c1ccc(C#N)cc1	ZINC000301148393	261330290	/nfs/dbraw/zinc/33/02/90/261330290.db2.gz	IEAADCMICJKUKS-AWEZNQCLSA-N	1	2	287.366	4.588	20	30		CJEDLO
Cc1cc2ccccc2[nH+]c1N[C@H](C)c1ccc(C#N)cc1	ZINC000301148394	261330347	/nfs/dbraw/zinc/33/03/47/261330347.db2.gz	IEAADCMICJKUKS-CQSZACIVSA-N	1	2	287.366	4.588	20	30		CJEDLO
Cc1c[nH]c(-c2ccccc2NC(=O)[C@@H]2CC23CCCC3)[nH+]1	ZINC000330212315	534518726	/nfs/dbraw/zinc/51/87/26/534518726.db2.gz	DPUWDOYOECJARI-AWEZNQCLSA-N	1	2	295.386	4.553	20	30		CJEDLO
Cc1c[nH]c(-c2ccccc2NC(=O)[C@H]2CC23CCCC3)[nH+]1	ZINC000330212317	534517995	/nfs/dbraw/zinc/51/79/95/534517995.db2.gz	DPUWDOYOECJARI-CQSZACIVSA-N	1	2	295.386	4.553	20	30		CJEDLO
C[C@@H](CC#N)[N@@H+](C)Cc1ccc(Sc2ccccc2)cc1	ZINC000353421962	533394870	/nfs/dbraw/zinc/39/48/70/533394870.db2.gz	MBPCLKUEFBFDKD-HNNXBMFYSA-N	1	2	296.439	4.572	20	30		CJEDLO
C[C@@H](CC#N)[N@H+](C)Cc1ccc(Sc2ccccc2)cc1	ZINC000353421962	533394864	/nfs/dbraw/zinc/39/48/64/533394864.db2.gz	MBPCLKUEFBFDKD-HNNXBMFYSA-N	1	2	296.439	4.572	20	30		CJEDLO
C[C@H](CC#N)[N@@H+](C)Cc1ccc(Sc2ccccc2)cc1	ZINC000353421963	533603110	/nfs/dbraw/zinc/60/31/10/533603110.db2.gz	MBPCLKUEFBFDKD-OAHLLOKOSA-N	1	2	296.439	4.572	20	30		CJEDLO
C[C@H](CC#N)[N@H+](C)Cc1ccc(Sc2ccccc2)cc1	ZINC000353421963	533603105	/nfs/dbraw/zinc/60/31/05/533603105.db2.gz	MBPCLKUEFBFDKD-OAHLLOKOSA-N	1	2	296.439	4.572	20	30		CJEDLO
Cc1[nH+]c(C(C)C)ccc1CSCCC(C)(C)C#N	ZINC000419480378	329736207	/nfs/dbraw/zinc/73/62/07/329736207.db2.gz	UVNJVRHSSSZJNP-UHFFFAOYSA-N	1	2	276.449	4.687	20	30		CJEDLO
N#C[C@H]1CCC[C@@H](Nc2cccc([NH+]3CCCCCC3)c2)C1	ZINC000463291407	331345461	/nfs/dbraw/zinc/34/54/61/331345461.db2.gz	ZLYPPMXPXQYTPS-DLBZAZTESA-N	1	2	297.446	4.561	20	30		CJEDLO
N#C[C@@H]1CCC[C@@H](Nc2cccc([NH+]3CCCCCC3)c2)C1	ZINC000463291408	331345392	/nfs/dbraw/zinc/34/53/92/331345392.db2.gz	ZLYPPMXPXQYTPS-IAGOWNOFSA-N	1	2	297.446	4.561	20	30		CJEDLO
N#C[C@H]1CCC[C@H](Nc2cccc([NH+]3CCCCCC3)c2)C1	ZINC000463291409	331345473	/nfs/dbraw/zinc/34/54/73/331345473.db2.gz	ZLYPPMXPXQYTPS-IRXDYDNUSA-N	1	2	297.446	4.561	20	30		CJEDLO
N#C[C@@H]1CCC[C@H](Nc2cccc([NH+]3CCCCCC3)c2)C1	ZINC000463291410	331345488	/nfs/dbraw/zinc/34/54/88/331345488.db2.gz	ZLYPPMXPXQYTPS-SJORKVTESA-N	1	2	297.446	4.561	20	30		CJEDLO
CC[C@@H](CC#N)[NH2+]Cc1c(Cl)cccc1SC(C)C	ZINC000474922622	331604166	/nfs/dbraw/zinc/60/41/66/331604166.db2.gz	GVRUKHWKCUAWAE-LBPRGKRZSA-N	1	2	296.867	4.622	20	30		CJEDLO
C=C(C)[C@@H]([NH2+]Cc1ccc(Cl)o1)c1ccc(F)c(F)c1	ZINC000479422186	331728494	/nfs/dbraw/zinc/72/84/94/331728494.db2.gz	KJMJWDZUDVBJTL-OAHLLOKOSA-N	1	2	297.732	4.618	20	30		CJEDLO
CC[N@@H+](C[C@H](C)C#N)[C@H](C)c1cc(Cl)ccc1Cl	ZINC000488618409	332020384	/nfs/dbraw/zinc/02/03/84/332020384.db2.gz	OVGIQQWBFYUNNI-GHMZBOCLSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[N@H+](C[C@H](C)C#N)[C@H](C)c1cc(Cl)ccc1Cl	ZINC000488618409	332020382	/nfs/dbraw/zinc/02/03/82/332020382.db2.gz	OVGIQQWBFYUNNI-GHMZBOCLSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[N@@H+](C[C@H](C)C#N)[C@@H](C)c1cc(Cl)ccc1Cl	ZINC000488618410	332020330	/nfs/dbraw/zinc/02/03/30/332020330.db2.gz	OVGIQQWBFYUNNI-MNOVXSKESA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[N@H+](C[C@H](C)C#N)[C@@H](C)c1cc(Cl)ccc1Cl	ZINC000488618410	332020329	/nfs/dbraw/zinc/02/03/29/332020329.db2.gz	OVGIQQWBFYUNNI-MNOVXSKESA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[N@@H+](C[C@@H](C)C#N)[C@@H](C)c1cc(Cl)ccc1Cl	ZINC000488618411	332020456	/nfs/dbraw/zinc/02/04/56/332020456.db2.gz	OVGIQQWBFYUNNI-QWRGUYRKSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[N@H+](C[C@@H](C)C#N)[C@@H](C)c1cc(Cl)ccc1Cl	ZINC000488618411	332020455	/nfs/dbraw/zinc/02/04/55/332020455.db2.gz	OVGIQQWBFYUNNI-QWRGUYRKSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[N@@H+](C[C@@H](C)C#N)[C@H](C)c1cc(Cl)ccc1Cl	ZINC000488618412	332020408	/nfs/dbraw/zinc/02/04/08/332020408.db2.gz	OVGIQQWBFYUNNI-WDEREUQCSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[N@H+](C[C@@H](C)C#N)[C@H](C)c1cc(Cl)ccc1Cl	ZINC000488618412	332020407	/nfs/dbraw/zinc/02/04/07/332020407.db2.gz	OVGIQQWBFYUNNI-WDEREUQCSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[C@@H](c1ccc(Cl)cc1Cl)[N@@H+](C)C[C@@H](C)C#N	ZINC000490160288	332083239	/nfs/dbraw/zinc/08/32/39/332083239.db2.gz	XVKMOCXKUCSGNV-HZMBPMFUSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[C@@H](c1ccc(Cl)cc1Cl)[N@H+](C)C[C@@H](C)C#N	ZINC000490160288	332083238	/nfs/dbraw/zinc/08/32/38/332083238.db2.gz	XVKMOCXKUCSGNV-HZMBPMFUSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[C@H](c1ccc(Cl)cc1Cl)[N@@H+](C)C[C@@H](C)C#N	ZINC000490160289	332083249	/nfs/dbraw/zinc/08/32/49/332083249.db2.gz	XVKMOCXKUCSGNV-IINYFYTJSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[C@H](c1ccc(Cl)cc1Cl)[N@H+](C)C[C@@H](C)C#N	ZINC000490160289	332083248	/nfs/dbraw/zinc/08/32/48/332083248.db2.gz	XVKMOCXKUCSGNV-IINYFYTJSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[C@H](c1ccc(Cl)cc1Cl)[N@@H+](C)C[C@H](C)C#N	ZINC000490160290	332083297	/nfs/dbraw/zinc/08/32/97/332083297.db2.gz	XVKMOCXKUCSGNV-QMTHXVAHSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[C@H](c1ccc(Cl)cc1Cl)[N@H+](C)C[C@H](C)C#N	ZINC000490160290	332083296	/nfs/dbraw/zinc/08/32/96/332083296.db2.gz	XVKMOCXKUCSGNV-QMTHXVAHSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[C@@H](c1ccc(Cl)cc1Cl)[N@@H+](C)C[C@H](C)C#N	ZINC000490160291	332083293	/nfs/dbraw/zinc/08/32/93/332083293.db2.gz	XVKMOCXKUCSGNV-YGRLFVJLSA-N	1	2	285.218	4.536	20	30		CJEDLO
CC[C@@H](c1ccc(Cl)cc1Cl)[N@H+](C)C[C@H](C)C#N	ZINC000490160291	332083292	/nfs/dbraw/zinc/08/32/92/332083292.db2.gz	XVKMOCXKUCSGNV-YGRLFVJLSA-N	1	2	285.218	4.536	20	30		CJEDLO
C[C@@H](c1ccc(Cl)c(Cl)c1)[NH+]1CCC(C)(C#N)CC1	ZINC000506031731	332760042	/nfs/dbraw/zinc/76/00/42/332760042.db2.gz	MSKYKOTVEQFXDQ-NSHDSACASA-N	1	2	297.229	4.680	20	30		CJEDLO
C[C@H](c1ccc(Cl)cc1Cl)[NH+]1CCC(C)(C#N)CC1	ZINC000506047023	332760645	/nfs/dbraw/zinc/76/06/45/332760645.db2.gz	GIXCDEYHHUSHCR-LLVKDONJSA-N	1	2	297.229	4.680	20	30		CJEDLO
C=C1CC[NH+]([C@H](C)c2ccc(Cl)cc2Cl)CC1	ZINC000518162158	260347425	/nfs/dbraw/zinc/34/74/25/260347425.db2.gz	JGRJFKHAEJKLJP-LLVKDONJSA-N	1	2	270.203	4.706	20	30		CJEDLO
C=C1CC[NH+]([C@@H](C)c2ccc(Cl)cc2Cl)CC1	ZINC000518162162	260347481	/nfs/dbraw/zinc/34/74/81/260347481.db2.gz	JGRJFKHAEJKLJP-NSHDSACASA-N	1	2	270.203	4.706	20	30		CJEDLO
C[C@H](Nc1cccc[nH+]1)c1ccc(-c2cccc(C#N)c2)cc1	ZINC000542040145	333807790	/nfs/dbraw/zinc/80/77/90/333807790.db2.gz	VBMSXHKCNGDAPY-HNNXBMFYSA-N	1	2	299.377	4.793	20	30		CJEDLO
C[C@@H](Nc1cccc[nH+]1)c1ccc(-c2cccc(C#N)c2)cc1	ZINC000542040146	333807808	/nfs/dbraw/zinc/80/78/08/333807808.db2.gz	VBMSXHKCNGDAPY-OAHLLOKOSA-N	1	2	299.377	4.793	20	30		CJEDLO
Cc1[nH+]c(C(C)C)ccc1CSc1ccc(C#N)cc1	ZINC000549041389	334183696	/nfs/dbraw/zinc/18/36/96/334183696.db2.gz	BRYSWJBUHUFPBX-UHFFFAOYSA-N	1	2	282.412	4.677	20	30		CJEDLO
C=CC[N@@H+](Cc1ccc(Cl)s1)[C@H](C)c1ccccn1	ZINC000552366448	334320573	/nfs/dbraw/zinc/32/05/73/334320573.db2.gz	DUWQUXRWDZETKI-GFCCVEGCSA-N	1	2	292.835	4.546	20	30		CJEDLO
C=CC[N@H+](Cc1ccc(Cl)s1)[C@H](C)c1ccccn1	ZINC000552366448	334320571	/nfs/dbraw/zinc/32/05/71/334320571.db2.gz	DUWQUXRWDZETKI-GFCCVEGCSA-N	1	2	292.835	4.546	20	30		CJEDLO
C=CC[N@@H+](Cc1ccc(Cl)s1)[C@@H](C)c1ccccn1	ZINC000552366449	334320630	/nfs/dbraw/zinc/32/06/30/334320630.db2.gz	DUWQUXRWDZETKI-LBPRGKRZSA-N	1	2	292.835	4.546	20	30		CJEDLO
C=CC[N@H+](Cc1ccc(Cl)s1)[C@@H](C)c1ccccn1	ZINC000552366449	334320629	/nfs/dbraw/zinc/32/06/29/334320629.db2.gz	DUWQUXRWDZETKI-LBPRGKRZSA-N	1	2	292.835	4.546	20	30		CJEDLO
C=C1CC[NH+]([C@H](C)c2ccc(Cl)c(Cl)c2)CC1	ZINC000557552676	327013102	/nfs/dbraw/zinc/01/31/02/327013102.db2.gz	INEJKBOLUVVPAR-LLVKDONJSA-N	1	2	270.203	4.706	20	30		CJEDLO
C=C1CC[NH+]([C@@H](C)c2ccc(Cl)c(Cl)c2)CC1	ZINC000557552680	327012953	/nfs/dbraw/zinc/01/29/53/327012953.db2.gz	INEJKBOLUVVPAR-NSHDSACASA-N	1	2	270.203	4.706	20	30		CJEDLO
N#CC1CCC(CNc2cc[nH+]c3c(Cl)cccc23)CC1	ZINC000557661979	327019936	/nfs/dbraw/zinc/01/99/36/327019936.db2.gz	ALZMXEIABJGCGK-UHFFFAOYSA-N	1	2	299.805	4.630	20	30		CJEDLO
Cc1[nH+]c(C(C)C)ccc1CSc1cccc(C#N)c1	ZINC000560991106	327356985	/nfs/dbraw/zinc/35/69/85/327356985.db2.gz	UIUAYEULUVPWJU-UHFFFAOYSA-N	1	2	282.412	4.677	20	30		CJEDLO
C=CCC[C@@H]([NH2+]Cc1c(F)cccc1Cl)c1ccco1	ZINC000572191188	329953594	/nfs/dbraw/zinc/95/35/94/329953594.db2.gz	HSWKRMHISXXBNF-OAHLLOKOSA-N	1	2	293.769	4.869	20	30		CJEDLO
C[N@@H+](Cc1sc2ccccc2c1Cl)CC(C)(C)C#N	ZINC000576129962	335158687	/nfs/dbraw/zinc/15/86/87/335158687.db2.gz	YVLOJZLUKDWXNY-UHFFFAOYSA-N	1	2	292.835	4.536	20	30		CJEDLO
C[N@H+](Cc1sc2ccccc2c1Cl)CC(C)(C)C#N	ZINC000576129962	335158686	/nfs/dbraw/zinc/15/86/86/335158686.db2.gz	YVLOJZLUKDWXNY-UHFFFAOYSA-N	1	2	292.835	4.536	20	30		CJEDLO