smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2c(cc3c1[C@H](CC(=O)/C=C\[C@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2	ZINC000725413482	717188667	/nfs/dbraw/zinc/18/86/67/717188667.db2.gz	NLHLDHDELFUZNZ-KFKZIDAKSA-N	1	0	426.577	4.995	10	30		IJEERO
N#CC(CC[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1)(c1ccccc1)c1ccccc1	ZINC000038635662	526429785	/nfs/dbraw/zinc/42/97/85/526429785.db2.gz	PHOZZEGHYJVRDX-UHFFFAOYSA-N	1	0	436.559	4.866	10	30		IJEERO
CC[C@@](C#N)(CCC[N@H+](C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1	ZINC000038613421	563098066	/nfs/dbraw/zinc/09/80/66/563098066.db2.gz	DJESQVUROIXZIM-SANMLTNESA-N	1	0	440.584	4.847	10	30		IJEERO
CSc1cccc(N2C(=O)C(Nc3ccc(Cl)cc3)=C([n+]3ccc(C)cc3)C2=O)c1	ZINC000002388173	526106033	/nfs/dbraw/zinc/10/60/33/526106033.db2.gz	WEHUPSPOZLCVKC-UHFFFAOYSA-O	1	0	436.944	4.512	10	30		IJEERO
[NH2+]=C(NOC(=O)c1ccc(Br)cc1)c1ccc(OCc2ccc(F)cc2)cc1	ZINC000020457918	526810826	/nfs/dbraw/zinc/81/08/26/526810826.db2.gz	DBKRMYLQXNEAFJ-UHFFFAOYSA-N	1	0	443.272	4.645	10	30		IJEERO
CCOc1ccccc1C=CC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1	ZINC000020114429	563023768	/nfs/dbraw/zinc/02/37/68/563023768.db2.gz	HJFOMMLRGYCWDM-FMIVXFBMSA-N	1	0	430.552	4.995	10	30		IJEERO
CC[C@@](C#N)(CCC[N@H+](C)CCc1cccc(OC)c1OC)c1ccc(OC)c(OC)c1	ZINC000038605245	523631069	/nfs/dbraw/zinc/63/10/69/523631069.db2.gz	FTZCBMKQDCJEKJ-SANMLTNESA-N	1	0	440.584	4.847	10	30		IJEERO
CC[C@](C#N)(CCC[N@H+](C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1	ZINC000038613419	563098049	/nfs/dbraw/zinc/09/80/49/563098049.db2.gz	DJESQVUROIXZIM-AREMUKBSSA-N	1	0	440.584	4.847	10	30		IJEERO
C=CCN1C[C@@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022812788	563025658	/nfs/dbraw/zinc/02/56/58/563025658.db2.gz	KQWVAUSXZDRQPZ-VHFRWLAGSA-N	1	0	449.639	4.847	10	30		IJEERO
CC[C@](C#N)(CCC[N@H+](C)CCc1cccc(OC)c1OC)c1ccc(OC)c(OC)c1	ZINC000038605277	523450424	/nfs/dbraw/zinc/45/04/24/523450424.db2.gz	FTZCBMKQDCJEKJ-AREMUKBSSA-N	1	0	440.584	4.847	10	30		IJEERO
C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022795194	518872828	/nfs/dbraw/zinc/87/28/28/518872828.db2.gz	KQWVAUSXZDRQPZ-BERHBOFZSA-N	1	0	449.639	4.847	10	30	in-vitro	IJEERO
C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019365699	563022694	/nfs/dbraw/zinc/02/26/94/563022694.db2.gz	KQWVAUSXZDRQPZ-VHSZZVNMSA-N	1	0	449.639	4.847	10	30	in-vitro	IJEERO
COc1c2c(cc3c1[C@H](CC(=O)/C=C\[C@@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2	ZINC000725413486	717188683	/nfs/dbraw/zinc/18/86/83/717188683.db2.gz	NLHLDHDELFUZNZ-XCTJSALUSA-N	1	0	426.577	4.995	10	30		IJEERO
C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022795202	518871770	/nfs/dbraw/zinc/87/17/70/518871770.db2.gz	KQWVAUSXZDRQPZ-BCQCSXDESA-N	1	0	449.639	4.847	10	30	in-vitro	IJEERO