smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C(=O)N[C@H](C=O)CC(=O)[O-])n1ccnc(NCc2nonc2C)c1=O	ZINC000001550171	209332910	/nfs/dbraw/zinc/33/29/10/209332910.db2.gz	BPPAKSZSGBPOEH-JQWIXIFHSA-N	-1	0	392.372	-0.344	1	30		GBEFRM
O=C(NO)[C@H]1CNCCN1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1	ZINC000013587231	221275686	/nfs/dbraw/zinc/27/56/86/221275686.db2.gz	PGXIJSVSLJKREW-OAHLLOKOSA-N	-1	0	384.433	-0.061	1	30		GBEFRM
NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/[O-]	ZINC000014681576	560224246	/nfs/dbraw/zinc/22/42/46/560224246.db2.gz	LZIKVOPNIDEBQJ-OQLLNIDSSA-N	-1	0	380.220	-0.068	1	30	in-vitro	GBEFRM
CC[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])n1ccnc(NCc2nonc2C)c1=O	ZINC000028136898	207335599	/nfs/dbraw/zinc/33/55/99/207335599.db2.gz	BPPAKSZSGBPOEH-CMPLNLGQSA-N	-1	0	392.372	-0.344	1	30		GBEFRM
C#CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@H](O[P@](C)(=O)[O-])[C@@H]2O)c1=O	ZINC000029549827	581095395	/nfs/dbraw/zinc/09/53/95/581095395.db2.gz	ULKJFTCLZWHWMH-CKRXIKOQSA-N	-1	0	398.312	-0.669	1	30		GBEFRM
C#CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@H](O[P@](C)(=O)[O-])[C@H]2O)c1=O	ZINC000029549831	581095388	/nfs/dbraw/zinc/09/53/88/581095388.db2.gz	ULKJFTCLZWHWMH-ADGXKJENSA-N	-1	0	398.312	-0.669	1	30		GBEFRM
CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000029556438	207364635	/nfs/dbraw/zinc/36/46/35/207364635.db2.gz	WDPVNDRNBJNETA-JBLDHEPKSA-N	-1	0	377.463	-0.401	1	30	in-vitro	GBEFRM
C#CCc1c([O-])n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090846	212111464	/nfs/dbraw/zinc/11/14/64/212111464.db2.gz	ZKUFMLMXUBZJGR-UHFFFAOYSA-N	-1	0	391.387	-0.024	1	30		GBEFRM
NC(=O)CCC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040567987	205067662	/nfs/dbraw/zinc/06/76/62/205067662.db2.gz	APUXCHUAQMEIRU-QWHCGFSZSA-N	-1	0	381.454	-0.131	1	30		GBEFRM
NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)[O-])NC(=O)CS	ZINC000049013653	207704664	/nfs/dbraw/zinc/70/46/64/207704664.db2.gz	VKVPANQVHWGCHY-STQMWFEESA-N	-1	0	392.437	-0.430	1	30		GBEFRM
NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS	ZINC000049049493	205125815	/nfs/dbraw/zinc/12/58/15/205125815.db2.gz	ZPZDRZWEVVRHGW-STQMWFEESA-N	-1	0	392.437	-0.430	1	30		GBEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSCC#N)[C@H]2SC1	ZINC000059529059	222057581	/nfs/dbraw/zinc/05/75/81/222057581.db2.gz	CDGLHOUKBDNHIL-ZWNOBZJWSA-N	-1	0	385.423	-0.455	1	30		GBEFRM
C#CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](O[P@](C)(=O)[O-])[C@H]2O)c1=O	ZINC000096904182	581095305	/nfs/dbraw/zinc/09/53/05/581095305.db2.gz	ULKJFTCLZWHWMH-SDBHATRESA-N	-1	0	398.312	-0.669	1	30		GBEFRM
C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100781419	571835353	/nfs/dbraw/zinc/83/53/53/571835353.db2.gz	VCYXZJKAYAIMDV-SHRMQWMDSA-N	-1	0	380.393	-0.807	1	30	endogenous,in-man	GBEFRM
C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100781424	571835359	/nfs/dbraw/zinc/83/53/59/571835359.db2.gz	VCYXZJKAYAIMDV-PSXZDTNASA-N	-1	0	380.393	-0.807	1	30	endogenous,in-man	GBEFRM
C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100782349	571837300	/nfs/dbraw/zinc/83/73/00/571837300.db2.gz	JMGSTZUVIHCAAA-DGAVZSFASA-N	-1	0	380.393	-0.807	1	30	endogenous,in-man	GBEFRM
C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100782353	571837328	/nfs/dbraw/zinc/83/73/28/571837328.db2.gz	JMGSTZUVIHCAAA-NTOUIRCFSA-N	-1	0	380.393	-0.807	1	30	endogenous,in-man	GBEFRM
NS(=O)(=O)c1ccc(N=Nc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCCC2)cc1	ZINC000100560427	211389041	/nfs/dbraw/zinc/38/90/41/211389041.db2.gz	FUJQEWDOUPMCMC-MOSHPQCFSA-N	-1	0	388.409	-0.331	3	30		GBEFRM