smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1OCc1ccccc1	ZINC000002320882	557336997	/nfs/dbraw/zinc/33/69/97/557336997.db2.gz	LIIPJIDGBHWUKM-IWIPYMOSSA-N	0	1	422.554	5.458	10	30		HKEEMN
CCn1c2ccccc2c2cc(C=Nn3c(=S)[nH]nc3C3CCCCC3)ccc21	ZINC000002321965	557337162	/nfs/dbraw/zinc/33/71/62/557337162.db2.gz	QKYLORIVDIBZMX-IWIPYMOSSA-N	0	1	403.555	5.998	10	30		HKEEMN
CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2cc(O)c3c(c2)C=CC(C)(C)O3)c1O	ZINC000005854540	291286420	/nfs/dbraw/zinc/28/64/20/291286420.db2.gz	DYPJOHFWCNIBKZ-RMKNXTFCSA-N	0	1	406.478	5.392	10	30	biogenic,in-vitro	HKEEMN
O/N=C(\CSc1nc2c(n1Cc1ccccc1)CCCC2)c1ccc(Cl)cc1	ZINC000006188331	557693412	/nfs/dbraw/zinc/69/34/12/557693412.db2.gz	QNIQCTGOUBIOKY-LKUDQCMESA-N	0	1	411.958	5.434	10	30		HKEEMN
Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	ZINC000006720410	557717317	/nfs/dbraw/zinc/71/73/17/557717317.db2.gz	USOLIRLEVVWKOM-AREMUKBSSA-N	0	1	408.501	5.816	10	30		HKEEMN
Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	ZINC000006720411	557717334	/nfs/dbraw/zinc/71/73/34/557717334.db2.gz	USOLIRLEVVWKOM-SANMLTNESA-N	0	1	408.501	5.816	10	30		HKEEMN
C=CC(C)(C)c1c(OC)cc(O)c2c1oc1cc(O)c(O)c(CC=C(C)C)c1c2=O	ZINC000013411981	291283067	/nfs/dbraw/zinc/28/30/67/291283067.db2.gz	UIIGEZZURHDEDK-UHFFFAOYSA-N	0	1	410.466	5.044	10	30	biogenic,in-vivo	HKEEMN
C=C(C)[C@@H](CC=C(C)C)Cc1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)cc3)oc1-2	ZINC000014760147	291281180	/nfs/dbraw/zinc/28/11/80/291281180.db2.gz	RLJJIYPLHFCLRD-INIZCTEOSA-N	0	1	422.477	5.374	10	30	biogenic,in-vitro	HKEEMN
C=C(C)[C@H](CC=C(C)C)Cc1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)cc3)oc1-2	ZINC000014760149	291281727	/nfs/dbraw/zinc/28/17/27/291281727.db2.gz	RLJJIYPLHFCLRD-MRXNPFEDSA-N	0	1	422.477	5.374	10	30	biogenic,in-vitro	HKEEMN
O=[N+]([O-])c1cc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)ccc1Br	ZINC000020075312	568587706	/nfs/dbraw/zinc/58/77/06/568587706.db2.gz	PFAGNFKZDDDOER-WSDLNYQXSA-N	0	1	421.254	5.651	10	30		HKEEMN
O=C(/C=C\C1=C(N2CCCCC2)Cc2ccccc21)c1ccc(Br)cc1	ZINC000033376570	527652624	/nfs/dbraw/zinc/65/26/24/527652624.db2.gz	NIKOPWGUCFOQIW-SEYXRHQNSA-N	0	1	408.339	5.641	10	30		HKEEMN
CCOc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OCc1ccccc1F	ZINC000033409114	520646303	/nfs/dbraw/zinc/64/63/03/520646303.db2.gz	GCAABXMCDLGKSX-QFEZKATASA-N	0	1	421.497	5.859	10	30		HKEEMN
CCOc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OCc1ccccc1F	ZINC000033409114	520646312	/nfs/dbraw/zinc/64/63/12/520646312.db2.gz	GCAABXMCDLGKSX-QFEZKATASA-N	0	1	421.497	5.859	10	30		HKEEMN
COc1ccc(/C=C/C(=O)c2ccccc2O)cc1CSc1nc2ccccc2[nH]1	ZINC000035148190	523401303	/nfs/dbraw/zinc/40/13/03/523401303.db2.gz	UFNLYTFZOAXQMS-ZRDIBKRKSA-N	0	1	416.502	5.466	10	30		HKEEMN
C=CCCC(O)(CCC=C)c1ccc(CN(CCCOC)Cc2cccs2)o1	ZINC000036154667	518697171	/nfs/dbraw/zinc/69/71/71/518697171.db2.gz	FZDNVENDKIQUSN-UHFFFAOYSA-N	0	1	403.588	5.500	10	30		HKEEMN
C=CCCC(O)(CCC=C)c1ccc(CN(CCCOC)Cc2ccc(F)cc2)o1	ZINC000036167751	518696444	/nfs/dbraw/zinc/69/64/44/518696444.db2.gz	IKUHMERBXNJDMB-UHFFFAOYSA-N	0	1	415.549	5.577	10	30		HKEEMN
CCCCCCCN[C@@H]1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21	ZINC000100028726	520059516	/nfs/dbraw/zinc/05/95/16/520059516.db2.gz	NYZFBHJMEYSOBM-OAQYLSRUSA-N	0	1	406.979	5.128	10	30		HKEEMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[NH2+]C	ZINC000100036390	517555728	/nfs/dbraw/zinc/55/57/28/517555728.db2.gz	ZBYQFESJGWCDLT-UHFFFAOYSA-N	0	1	407.576	6.601	10	30		HKEEMN
CCCCCC[C@@H](C)NC(=O)[C@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000106884488	559163958	/nfs/dbraw/zinc/16/39/58/559163958.db2.gz	XSOKDZUKLWTINT-SCZZXKLOSA-N	0	1	408.280	5.031	10	30		HKEEMN
CCCCCC[C@H](C)NC(=O)[C@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000106884492	559163951	/nfs/dbraw/zinc/16/39/51/559163951.db2.gz	XSOKDZUKLWTINT-WPRPVWTQSA-N	0	1	408.280	5.031	10	30		HKEEMN
CCCCCC[C@@H](C)NC(=O)[C@@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000106884496	559163940	/nfs/dbraw/zinc/16/39/40/559163940.db2.gz	XSOKDZUKLWTINT-PSASIEDQSA-N	0	1	408.280	5.031	10	30		HKEEMN
CCCCCC[C@H](C)NC(=O)[C@@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000106884498	559163971	/nfs/dbraw/zinc/16/39/71/559163971.db2.gz	XSOKDZUKLWTINT-WCBMZHEXSA-N	0	1	408.280	5.031	10	30		HKEEMN
CCCCCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C(C)(C)C)cc2)cc1	ZINC000254524125	569374835	/nfs/dbraw/zinc/37/48/35/569374835.db2.gz	XVLJZDLCUULIPN-UHFFFAOYSA-N	0	1	422.598	6.356	10	30		HKEEMN