smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1	ZINC000003830413	552418528	/nfs/dbraw/zinc/41/85/28/552418528.db2.gz	HJJDBAOLQAWBMH-YCRCPZNHSA-N	-1	0	511.571	-0.870	50	30	world	KBEARM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)n1	ZINC000003830414	552418650	/nfs/dbraw/zinc/41/86/50/552418650.db2.gz	HJJDBAOLQAWBMH-IHAYLLFFSA-N	-1	0	511.571	-0.870	50	30	in-man	KBEARM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1	ZINC000003871927	552421093	/nfs/dbraw/zinc/42/10/93/552421093.db2.gz	HJJDBAOLQAWBMH-DKQCJYJNSA-N	-1	0	511.571	-0.870	50	30	world	KBEARM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)n1	ZINC000011616517	553339541	/nfs/dbraw/zinc/33/95/41/553339541.db2.gz	HJJDBAOLQAWBMH-MSUQCDCISA-N	-1	0	511.571	-0.870	50	30	in-man	KBEARM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1	ZINC000026892366	553821986	/nfs/dbraw/zinc/82/19/86/553821986.db2.gz	HJJDBAOLQAWBMH-GROXZZRNSA-N	-1	0	511.571	-0.870	50	30	in-man	KBEARM
O=[N+]([O-])c1cc(S(=O)(=O)NCCO)cc2c1-c1c(cc(S(=O)(=O)NCCO)cc1[N+](=O)[O-])C2=N[O-]	ZINC000033353758	553926832	/nfs/dbraw/zinc/92/68/32/553926832.db2.gz	QPDFIQGLLITGJP-UHFFFAOYSA-N	-1	0	531.481	-0.749	50	30		KBEARM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000059228069	554386288	/nfs/dbraw/zinc/38/62/88/554386288.db2.gz	UQZHJQWIISKTJN-FLTUCWPJSA-N	-1	0	534.613	-0.138	50	30	in-vitro	KBEARM
Cn1c2nc(N=Nc3c([O-])n(C)c(=O)n(C)c3=O)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O	ZINC000059522939	554404240	/nfs/dbraw/zinc/40/42/40/554404240.db2.gz	LSDRLFWKXNESSS-NSHDSACASA-N	-1	0	532.901	-0.665	50	30		KBEARM
Cn1c2nc(N=Nc3c([O-])n(C)c(=O)n(C)c3=O)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O	ZINC000059522942	554404367	/nfs/dbraw/zinc/40/43/67/554404367.db2.gz	LSDRLFWKXNESSS-LLVKDONJSA-N	-1	0	532.901	-0.665	50	30		KBEARM
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC3=CC(=O)c4c(O)ccc(O)c4C3=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000085867620	553687893	/nfs/dbraw/zinc/68/78/93/553687893.db2.gz	NGROIZSHBGXMTB-HSWSVMBKSA-N	-1	0	824.694	-0.003	50	30	biogenic	KBEARM
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000100052511	554194782	/nfs/dbraw/zinc/19/47/82/554194782.db2.gz	ZSZYUXBVDPGGGX-QGQQZZQASA-N	-1	0	611.612	-0.826	50	30		KBEARM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000100504646	554407513	/nfs/dbraw/zinc/40/75/13/554407513.db2.gz	UQZHJQWIISKTJN-NUXNZHGMSA-N	-1	0	534.613	-0.138	50	30	in-vitro	KBEARM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000142338465	571456083	/nfs/dbraw/zinc/45/60/83/571456083.db2.gz	UQZHJQWIISKTJN-UYAYXHRUSA-N	-1	0	534.613	-0.138	50	30		KBEARM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000142338652	571456093	/nfs/dbraw/zinc/45/60/93/571456093.db2.gz	UQZHJQWIISKTJN-WZTLGTBRSA-N	-1	0	534.613	-0.138	50	30		KBEARM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000214943903	571582075	/nfs/dbraw/zinc/58/20/75/571582075.db2.gz	BJOKQEMLFQBOQZ-UHFFFAOYSA-N	-1	0	611.638	-0.392	50	30	in-vitro	KBEARM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000219026322	571603967	/nfs/dbraw/zinc/60/39/67/571603967.db2.gz	IBSDUGROMOGHLR-UHFFFAOYSA-N	-1	0	787.850	-0.326	50	30		KBEARM
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O	ZINC000257350007	572321694	/nfs/dbraw/zinc/32/16/94/572321694.db2.gz	UAXUEKKFDULRMA-GELVKBLZSA-N	-1	0	536.574	-0.094	50	30		KBEARM
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000257350008	572321707	/nfs/dbraw/zinc/32/17/07/572321707.db2.gz	UAXUEKKFDULRMA-HSZMACTDSA-N	-1	0	536.574	-0.094	50	30		KBEARM
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000257350009	572321705	/nfs/dbraw/zinc/32/17/05/572321705.db2.gz	UAXUEKKFDULRMA-QVUBHRHESA-N	-1	0	536.574	-0.094	50	30		KBEARM
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	ZINC000257350010	572321693	/nfs/dbraw/zinc/32/16/93/572321693.db2.gz	UAXUEKKFDULRMA-RBGAONFHSA-N	-1	0	536.574	-0.094	50	30		KBEARM