smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=[NH+]/CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1	ZINC000118935618	557407606	/nfs/dbraw/zinc/40/76/06/557407606.db2.gz	GHSYWLKHFMASTM-SBKHMNHESA-N	2	2	440.672	5.808	40	30		IKEBLP
[NH2+]=C(Nc1cccc2ccccc21)SCCCSC(=[NH2+])Nc1cccc2ccccc21	ZINC000001668754	555708928	/nfs/dbraw/zinc/70/89/28/555708928.db2.gz	VJUGJMXYRZJXSZ-UHFFFAOYSA-N	2	2	444.629	6.843	40	30		IKEBLP
C[C@H](CCC[NH+](C)C)[NH+]=C(Nc1ccnc2cc(Cl)ccc21)c1ccc(Cl)cc1	ZINC000016889859	556648248	/nfs/dbraw/zinc/64/82/48/556648248.db2.gz	XXETWMIQCOKGMT-MRXNPFEDSA-N	2	2	429.395	6.131	40	30		IKEBLP
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=[NH+]/CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1	ZINC000118935619	557407630	/nfs/dbraw/zinc/40/76/30/557407630.db2.gz	GHSYWLKHFMASTM-XKARGQNCSA-N	2	2	440.672	5.808	40	30		IKEBLP
COc1ccc(C[N@H+](CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@@H]2C)cc1OC	ZINC000013510505	557331978	/nfs/dbraw/zinc/33/19/78/557331978.db2.gz	RRSOUPVPFREUEZ-SXDGJLEOSA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[N@@H+](CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@@H]2C)cc1OC	ZINC000013510505	557331980	/nfs/dbraw/zinc/33/19/80/557331980.db2.gz	RRSOUPVPFREUEZ-SXDGJLEOSA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[NH+](CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC	ZINC000013510505	557331983	/nfs/dbraw/zinc/33/19/83/557331983.db2.gz	RRSOUPVPFREUEZ-SXDGJLEOSA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[NH+](CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1OC	ZINC000013510505	557331984	/nfs/dbraw/zinc/33/19/84/557331984.db2.gz	RRSOUPVPFREUEZ-SXDGJLEOSA-N	2	2	449.639	5.108	40	30		IKEBLP
Cc1cccc(/C=[NH+]/CC[C@H](S)CC[C@H](S)CC/[NH+]=C\c2cccc(C)c2O)c1O	ZINC000104373836	557326100	/nfs/dbraw/zinc/32/61/00/557326100.db2.gz	BOFCHUFJJKIXGD-VUQKXIGNSA-N	2	2	444.666	5.410	40	30		IKEBLP
COc1ccc(C[N@H+](CCC#N)CC[C@@]2(c3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC	ZINC000009070948	569293502	/nfs/dbraw/zinc/29/35/02/569293502.db2.gz	RRSOUPVPFREUEZ-AWVRMFGXSA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[N@@H+](CCC#N)CC[C@@]2(c3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC	ZINC000009070948	569293503	/nfs/dbraw/zinc/29/35/03/569293503.db2.gz	RRSOUPVPFREUEZ-AWVRMFGXSA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[NH+](CCC#N)CC[C@@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1OC	ZINC000009070948	569293504	/nfs/dbraw/zinc/29/35/04/569293504.db2.gz	RRSOUPVPFREUEZ-AWVRMFGXSA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[NH+](CCC#N)CC[C@@]2(c3ccccc3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1OC	ZINC000009070948	569293505	/nfs/dbraw/zinc/29/35/05/569293505.db2.gz	RRSOUPVPFREUEZ-AWVRMFGXSA-N	2	2	449.639	5.108	40	30		IKEBLP
[NH2+]=C(Nc1cccc2ccccc21)SCCSC(=[NH2+])Nc1cccc2ccccc21	ZINC000017289778	556674539	/nfs/dbraw/zinc/67/45/39/556674539.db2.gz	KJGQCICIYQFVRU-UHFFFAOYSA-N	2	2	430.602	6.452	40	30		IKEBLP
Cc1cccc(/C=[NH+]\CC[C@H](S)CC[C@H](S)CC/[NH+]=C\c2cccc(C)c2O)c1O	ZINC000104373834	557326149	/nfs/dbraw/zinc/32/61/49/557326149.db2.gz	BOFCHUFJJKIXGD-ILYLVNGUSA-N	2	2	444.666	5.410	40	30		IKEBLP
COc1ccc(C[N@H+](CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC	ZINC000008926026	569292475	/nfs/dbraw/zinc/29/24/75/569292475.db2.gz	RRSOUPVPFREUEZ-MVOZIGHISA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[N@@H+](CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC	ZINC000008926026	569292476	/nfs/dbraw/zinc/29/24/76/569292476.db2.gz	RRSOUPVPFREUEZ-MVOZIGHISA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[NH+](CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1OC	ZINC000008926026	569292477	/nfs/dbraw/zinc/29/24/77/569292477.db2.gz	RRSOUPVPFREUEZ-MVOZIGHISA-N	2	2	449.639	5.108	40	30		IKEBLP
COc1ccc(C[NH+](CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1OC	ZINC000008926026	569292478	/nfs/dbraw/zinc/29/24/78/569292478.db2.gz	RRSOUPVPFREUEZ-MVOZIGHISA-N	2	2	449.639	5.108	40	30		IKEBLP
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=[NH+]\CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1	ZINC000004808204	556012778	/nfs/dbraw/zinc/01/27/78/556012778.db2.gz	GHSYWLKHFMASTM-SWTXWOMWSA-N	2	2	440.672	5.808	40	30	in-vitro	IKEBLP
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=[NH+]\CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1	ZINC000031283093	556521612	/nfs/dbraw/zinc/52/16/12/556521612.db2.gz	GHSYWLKHFMASTM-BKNJDSQYSA-N	2	2	440.672	5.808	40	30		IKEBLP
Cc1cccc(/C=[NH+]/CC[C@H](S)CC[C@H](S)CC/[NH+]=C/c2cccc(C)c2O)c1O	ZINC000018061841	556682792	/nfs/dbraw/zinc/68/27/92/556682792.db2.gz	BOFCHUFJJKIXGD-FFSNSUEASA-N	2	2	444.666	5.410	40	30		IKEBLP
C[C@@H](CCC[NH+](C)C)[NH+]=C(Nc1ccnc2cc(Cl)ccc21)c1ccc(Cl)cc1	ZINC000001640917	555707911	/nfs/dbraw/zinc/70/79/11/555707911.db2.gz	XXETWMIQCOKGMT-INIZCTEOSA-N	2	2	429.395	5.940	40	30		IKEBLP