smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCCCC3)CC[C@@H]21	ZINC000004817639	206181411	/nfs/dbraw/zinc/18/14/11/206181411.db2.gz	XPMGQNDZUDZVOU-XKCSPQBFSA-N	0	3	353.506	4.573	40	30		FJEBHN
CC(=O)Nc1ccc(C=NNc2c3ccccc3nc3ccccc32)cc1	ZINC000031672208	571055075	/nfs/dbraw/zinc/05/50/75/571055075.db2.gz	IMSHSOHELHNVOJ-UCQKPKSFSA-N	0	3	354.413	4.792	40	30		FJEBHN
C=CCN1CCC2(CC1)C[C@H](NCc1ccc(C)s1)c1ccccc1O2	ZINC000096242776	571072937	/nfs/dbraw/zinc/07/29/37/571072937.db2.gz	NYHJTFFLOJMVDC-FQEVSTJZSA-N	0	3	368.546	4.691	40	30		FJEBHN
COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C/C=C/N(C)C)C(=O)[C@]3(C)CC[C@H]21	ZINC000018067914	211189940	/nfs/dbraw/zinc/18/99/40/211189940.db2.gz	OZHKGIPTPIFKOA-WLYSSSMZSA-N	0	3	365.517	4.732	40	30		FJEBHN
Cc1nc(Cl)nc(NCc2ccccc2)c1/C=N/Cc1ccccc1	ZINC000003093376	526941183	/nfs/dbraw/zinc/94/11/83/526941183.db2.gz	WNSAARHJPPHCOW-HYARGMPZSA-N	0	3	350.853	4.670	40	30		FJEBHN
CCOc1ccc(/N=C2\SC(C)C(=O)N2c2ccc(OCC)cc2)cc1	ZINC000006606403	567930705	/nfs/dbraw/zinc/93/07/05/567930705.db2.gz	WKVYFOQOQCEYOQ-JTKIUVGSSA-N	0	3	370.474	4.640	40	30		FJEBHN
CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN3CCCCCC3)CC[C@H]21	ZINC000012659052	571116855	/nfs/dbraw/zinc/11/68/55/571116855.db2.gz	UWQHCHABBAIPPF-JCTONOIOSA-N	0	3	367.533	4.963	40	30		FJEBHN
COc1ccc(CC/N=C/c2ccc3c(c2)Cc2ccccc2-3)cc1OC	ZINC000018068989	211190700	/nfs/dbraw/zinc/19/07/00/211190700.db2.gz	USXUCXMMEVJUJW-PCLIKHOPSA-N	0	3	357.453	4.937	40	30		FJEBHN
CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN3CCCCCC3)CC[C@@H]21	ZINC000012659058	210141435	/nfs/dbraw/zinc/14/14/35/210141435.db2.gz	UWQHCHABBAIPPF-ODGPQVTHSA-N	0	3	367.533	4.963	40	30		FJEBHN
C[C@@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1	ZINC000002573708	206135093	/nfs/dbraw/zinc/13/50/93/206135093.db2.gz	JWLZILSXRBYLTR-IFKAHUTRSA-N	0	3	367.492	4.881	40	30		FJEBHN
COc1ccc(CC/N=C\c2ccc3c(c2)Cc2ccccc2-3)cc1OC	ZINC000104188908	222352004	/nfs/dbraw/zinc/35/20/04/222352004.db2.gz	USXUCXMMEVJUJW-XYGWBWBKSA-N	0	3	357.453	4.937	40	30		FJEBHN
C=CCOc1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1	ZINC000020482599	210156263	/nfs/dbraw/zinc/15/62/63/210156263.db2.gz	YIJKPGUTHDWZRR-UHFFFAOYSA-N	0	3	364.489	4.736	40	30		FJEBHN
N=C(Nc1ccccc1)SCCCCSC(=N)Nc1ccccc1	ZINC000001669560	263144303	/nfs/dbraw/zinc/14/43/03/263144303.db2.gz	WYTDIJVOSQBKQJ-UHFFFAOYSA-N	0	3	358.536	4.926	40	30		FJEBHN
CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCCCC3)CC[C@H]21	ZINC000002144901	219429227	/nfs/dbraw/zinc/42/92/27/219429227.db2.gz	XPMGQNDZUDZVOU-KJXAQDMKSA-N	0	3	353.506	4.573	40	30		FJEBHN
Cc1ccc(NC(=O)C(C#N)Cc2cc3ccc(C)cc3nc2Cl)cc1	ZINC000000883030	206138634	/nfs/dbraw/zinc/13/86/34/206138634.db2.gz	HSRXIGJKOZMDIV-QGZVFWFLSA-N	0	3	363.848	4.826	40	30		FJEBHN
COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C/C=C\N(C)C)C(=O)[C@]3(C)CC[C@H]21	ZINC000104227346	570521045	/nfs/dbraw/zinc/52/10/45/570521045.db2.gz	OZHKGIPTPIFKOA-IUXDKFLMSA-N	0	3	365.517	4.732	40	30		FJEBHN
COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C\C=C\N(C)C)C(=O)[C@]3(C)CC[C@H]21	ZINC000104227348	570521068	/nfs/dbraw/zinc/52/10/68/570521068.db2.gz	OZHKGIPTPIFKOA-QVXKKPLLSA-N	0	3	365.517	4.732	40	30		FJEBHN
CCCCC[C@H](CN(C)C)C(=O)/C=C/c1ccc(Br)cc1	ZINC000001574752	520311079	/nfs/dbraw/zinc/31/10/79/520311079.db2.gz	RIWMHWKZNAZBPC-QSOAKEGCSA-N	0	3	352.316	4.790	40	30		FJEBHN
CCOc1ccc(/N=C2\SC(C)C(=O)N2c2ccc(OCC)cc2)cc1	ZINC000006606400	207148684	/nfs/dbraw/zinc/14/86/84/207148684.db2.gz	WKVYFOQOQCEYOQ-WBOBJJNYSA-N	0	3	370.474	4.640	40	30		FJEBHN
CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCCCCC3)CC[C@H]21	ZINC000004027787	571276520	/nfs/dbraw/zinc/27/65/20/571276520.db2.gz	UWQHCHABBAIPPF-KIFXHHALSA-N	0	3	367.533	4.963	40	30		FJEBHN
C=CCOc1cccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1	ZINC000030940779	206754513	/nfs/dbraw/zinc/75/45/13/206754513.db2.gz	WOYBAHBPAHADPW-UHFFFAOYSA-N	0	3	364.489	4.736	40	30		FJEBHN
C[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1	ZINC000003771898	571101939	/nfs/dbraw/zinc/10/19/39/571101939.db2.gz	JWLZILSXRBYLTR-PCWWUVHHSA-N	0	3	367.492	4.881	40	30		FJEBHN
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1	ZINC000008636111	219865254	/nfs/dbraw/zinc/86/52/54/219865254.db2.gz	QBYGAUOJZWCNKM-FGZHOGPDSA-N	0	3	368.484	4.563	40	30	biogenic,in-vitro	FJEBHN
C[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000101170110	570764079	/nfs/dbraw/zinc/76/40/79/570764079.db2.gz	JWLZILSXRBYLTR-CGIBELHQSA-N	0	3	367.492	4.881	40	30		FJEBHN
C[C@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000101170108	570764249	/nfs/dbraw/zinc/76/42/49/570764249.db2.gz	JWLZILSXRBYLTR-JTMVAAEOSA-N	0	3	367.492	4.881	40	30		FJEBHN
CC(=O)Nc1ccc(C=NNc2c3ccccc3nc3ccccc32)cc1	ZINC000013284055	570775832	/nfs/dbraw/zinc/77/58/32/570775832.db2.gz	IMSHSOHELHNVOJ-OEAKJJBVSA-N	0	3	354.413	4.792	40	30		FJEBHN
Cc1ccc(NC(=O)C(C#N)Cc2cc3ccc(C)cc3nc2Cl)cc1	ZINC000000883029	219336514	/nfs/dbraw/zinc/33/65/14/219336514.db2.gz	HSRXIGJKOZMDIV-KRWDZBQOSA-N	0	3	363.848	4.826	40	30		FJEBHN
CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccc(Br)cc1	ZINC000001574750	520291361	/nfs/dbraw/zinc/29/13/61/520291361.db2.gz	RIWMHWKZNAZBPC-ISBHARSQSA-N	0	3	352.316	4.790	40	30		FJEBHN
CCCCC[C@H](CN(C)C)C(=O)/C=C\c1ccc(Br)cc1	ZINC000017126417	520311913	/nfs/dbraw/zinc/31/19/13/520311913.db2.gz	RIWMHWKZNAZBPC-IVOILVROSA-N	0	3	352.316	4.790	40	30		FJEBHN
COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C\C=C/N(C)C)C(=O)[C@]3(C)CC[C@H]21	ZINC000104227341	209260174	/nfs/dbraw/zinc/26/01/74/209260174.db2.gz	OZHKGIPTPIFKOA-RQCVDWHFSA-N	0	3	365.517	4.732	40	30		FJEBHN
CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccc(Br)cc1	ZINC000017126414	520291419	/nfs/dbraw/zinc/29/14/19/520291419.db2.gz	RIWMHWKZNAZBPC-DDKJEQMHSA-N	0	3	352.316	4.790	40	30		FJEBHN
C[C@@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000101170109	570764223	/nfs/dbraw/zinc/76/42/23/570764223.db2.gz	JWLZILSXRBYLTR-CHQQOIJLSA-N	0	3	367.492	4.881	40	30		FJEBHN
C=CCN1CCC2(CC1)C[C@@H](NCc1ccc(C)s1)c1ccccc1O2	ZINC000096242775	571072894	/nfs/dbraw/zinc/07/28/94/571072894.db2.gz	NYHJTFFLOJMVDC-HXUWFJFHSA-N	0	3	368.546	4.691	40	30		FJEBHN
Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(C(C)C)cc2)C1	ZINC000008623904	526276758	/nfs/dbraw/zinc/27/67/58/526276758.db2.gz	KYTLKRCQCDNSKT-FGZHOGPDSA-N	0	3	362.521	4.739	40	30	biogenic,in-vitro	FJEBHN
CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCCCCC3)CC[C@@H]21	ZINC000004027788	570811811	/nfs/dbraw/zinc/81/18/11/570811811.db2.gz	UWQHCHABBAIPPF-BGWNEDDSSA-N	0	3	367.533	4.963	40	30		FJEBHN