smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC(C)(C)[C@]12CC(=O)C(=O)N3C(=Cc4c[nH]c[nH+]4)C(=O)N[C@]31N(OC)c1ccccc12	ZINC000100066742	291330229	/nfs/dbraw/zinc/33/02/29/291330229.db2.gz	JTJJJLSLKZFEPJ-XNXFLARESA-N	1	2	433.468	2.350	40	30	biogenic,in-vitro	IEEBLO
C#CCOc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC	ZINC000019497579	568854098	/nfs/dbraw/zinc/85/40/98/568854098.db2.gz	VJMUBPNLXFUPRA-CALCHBBNSA-N	1	2	438.528	2.375	40	30		IEEBLO
C#CCOc1ccc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC	ZINC000019497579	568854100	/nfs/dbraw/zinc/85/41/00/568854100.db2.gz	VJMUBPNLXFUPRA-CALCHBBNSA-N	1	2	438.528	2.375	40	30		IEEBLO
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)cc1	ZINC000036627635	569125021	/nfs/dbraw/zinc/12/50/21/569125021.db2.gz	GSIVUHZYPWNKBR-UHFFFAOYSA-N	1	2	447.561	2.378	40	30		IEEBLO
Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO	ZINC000072321515	291337287	/nfs/dbraw/zinc/33/72/87/291337287.db2.gz	GWDOHABPFLKVFD-NFBKMPQASA-N	1	2	445.479	2.005	40	30	biogenic,in-vitro	IEEBLO
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cc[nH+]cc1	ZINC000408537672	555781816	/nfs/dbraw/zinc/78/18/16/555781816.db2.gz	WPKUHENQMITWQH-CYBMUJFWSA-N	1	2	434.193	2.288	40	30		IEEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)C=Cc2ccc3c(c2)OCO3)n1	ZINC000014729899	556436391	/nfs/dbraw/zinc/43/63/91/556436391.db2.gz	DQRRMFRNIPWDHA-GQCTYLIASA-N	1	2	433.472	2.385	40	30		IEEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)C=Cc2ccc3c(c2)OCO3)n1	ZINC000014729899	556436394	/nfs/dbraw/zinc/43/63/94/556436394.db2.gz	DQRRMFRNIPWDHA-GQCTYLIASA-N	1	2	433.472	2.385	40	30		IEEBLO
C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1	ZINC000015318210	568828349	/nfs/dbraw/zinc/82/83/49/568828349.db2.gz	XIVQNEAUPGXVDT-UHFFFAOYSA-N	1	2	439.588	2.005	40	30		IEEBLO
Cc1c(/N=C/C(=O)C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)n(-c2ccccc2)n1C	ZINC000017610783	569190927	/nfs/dbraw/zinc/19/09/27/569190927.db2.gz	IALZBHHXPXCZRN-VCHPKRTFSA-N	1	2	445.523	2.037	40	30		IEEBLO
Cc1c(/N=C/C(=O)C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)n(-c2ccccc2)n1C	ZINC000017610783	569190928	/nfs/dbraw/zinc/19/09/28/569190928.db2.gz	IALZBHHXPXCZRN-VCHPKRTFSA-N	1	2	445.523	2.037	40	30		IEEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299976	557286057	/nfs/dbraw/zinc/28/60/57/557286057.db2.gz	DLSFOPHBFKHDCH-YTCPRFGJSA-N	1	2	445.566	2.433	40	30		IEEBLO
C=CC(C)(C)[C@@]12CC(=O)C(=O)N3C(=Cc4c[nH]c[nH+]4)C(=O)N[C@@]31N(OC)c1ccccc12	ZINC000031164016	560090323	/nfs/dbraw/zinc/09/03/23/560090323.db2.gz	JTJJJLSLKZFEPJ-MHTWHAOXSA-N	1	2	433.468	2.350	40	30	biogenic,in-vitro	IEEBLO
C#CCOc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC	ZINC000019497580	568854134	/nfs/dbraw/zinc/85/41/34/568854134.db2.gz	VJMUBPNLXFUPRA-IRXDYDNUSA-N	1	2	438.528	2.375	40	30		IEEBLO
C#CCOc1ccc(C[N@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC	ZINC000019497580	568854136	/nfs/dbraw/zinc/85/41/36/568854136.db2.gz	VJMUBPNLXFUPRA-IRXDYDNUSA-N	1	2	438.528	2.375	40	30		IEEBLO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1	ZINC000095116735	526482683	/nfs/dbraw/zinc/48/26/83/526482683.db2.gz	DYYCHIKWQGTUOP-FQEVSTJZSA-N	1	2	442.491	2.466	40	30		IEEBLO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000105350047	557331141	/nfs/dbraw/zinc/33/11/41/557331141.db2.gz	ZJROHENWEBCPKV-POYDUOAFSA-N	1	2	437.587	2.313	40	30		IEEBLO
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cc[nH+]cc1	ZINC000408537675	555781724	/nfs/dbraw/zinc/78/17/24/555781724.db2.gz	WPKUHENQMITWQH-ZDUSSCGKSA-N	1	2	434.193	2.288	40	30		IEEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299979	557286061	/nfs/dbraw/zinc/28/60/61/557286061.db2.gz	DLSFOPHBFKHDCH-QSDHIIRHSA-N	1	2	445.566	2.433	40	30		IEEBLO
C=CC(C)(C)[C@@]12CC(=O)C(=O)N3C(=Cc4c[nH]c[nH+]4)C(=O)N[C@]31N(OC)c1ccccc12	ZINC000100066741	291330288	/nfs/dbraw/zinc/33/02/88/291330288.db2.gz	JTJJJLSLKZFEPJ-WJFVXKAHSA-N	1	2	433.468	2.350	40	30	biogenic,in-vitro	IEEBLO
CCOC(=O)[C@@](C#N)(CN1CCCCC1)C[C@](C#N)(C[NH+]1CCCCC1)C(=O)OCC	ZINC000004778107	556011595	/nfs/dbraw/zinc/01/15/95/556011595.db2.gz	XKQGEXLNTGCZQY-GOTSBHOMSA-N	1	2	432.565	2.494	40	30		IEEBLO
Cc1cc(C)nc(NC(=NCCc2c[nH+]c[nH]2)NC(O)=CSc2nc(C)cc(C)n2)n1	ZINC000014729882	556436289	/nfs/dbraw/zinc/43/62/89/556436289.db2.gz	FQUOGJGDBPGQEG-UHFFFAOYSA-N	1	2	439.549	2.142	40	30		IEEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NS(=O)(=O)c2ccc(Cl)cc2)n1	ZINC000014729893	556436422	/nfs/dbraw/zinc/43/64/22/556436422.db2.gz	IDLWDICXPNLLII-UHFFFAOYSA-N	1	2	433.925	2.459	40	30		IEEBLO
Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NS(=O)(=O)c2ccc(Cl)cc2)n1	ZINC000014729893	556436426	/nfs/dbraw/zinc/43/64/26/556436426.db2.gz	IDLWDICXPNLLII-UHFFFAOYSA-N	1	2	433.925	2.459	40	30		IEEBLO
Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO	ZINC000072321486	291337296	/nfs/dbraw/zinc/33/72/96/291337296.db2.gz	FDZZOQQEIYVUCK-NFBKMPQASA-N	1	2	445.479	2.005	40	30	biogenic,in-vitro	IEEBLO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1	ZINC000095116734	526483500	/nfs/dbraw/zinc/48/35/00/526483500.db2.gz	DYYCHIKWQGTUOP-HXUWFJFHSA-N	1	2	442.491	2.466	40	30		IEEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299982	557286102	/nfs/dbraw/zinc/28/61/02/557286102.db2.gz	DLSFOPHBFKHDCH-QZDOXPCSSA-N	1	2	445.566	2.433	40	30		IEEBLO
CCOC(=O)[C@](C#N)(CN1CCCCC1)C[C@@](C#N)(C[NH+]1CCCCC1)C(=O)OCC	ZINC000004778108	556011503	/nfs/dbraw/zinc/01/15/03/556011503.db2.gz	XKQGEXLNTGCZQY-DHIUTWEWSA-N	1	2	432.565	2.494	40	30		IEEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299974	557286070	/nfs/dbraw/zinc/28/60/70/557286070.db2.gz	DLSFOPHBFKHDCH-NJOYMBDGSA-N	1	2	445.566	2.433	40	30		IEEBLO
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3C(=Cc4c[nH]c[nH+]4)C(=O)N[C@@]31N(OC)c1ccccc12	ZINC000014588065	557343925	/nfs/dbraw/zinc/34/39/25/557343925.db2.gz	SOHAVULMGIITDH-SSDCDQDPSA-N	1	2	447.495	2.438	40	30	in-vitro	IEEBLO
C#CCOc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1OC	ZINC000072347488	518326447	/nfs/dbraw/zinc/32/64/47/518326447.db2.gz	VJMUBPNLXFUPRA-IAGOWNOFSA-N	1	2	438.528	2.375	40	30		IEEBLO
C#CCOc1ccc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1OC	ZINC000072347488	518326451	/nfs/dbraw/zinc/32/64/51/518326451.db2.gz	VJMUBPNLXFUPRA-IAGOWNOFSA-N	1	2	438.528	2.375	40	30		IEEBLO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000105350042	557331086	/nfs/dbraw/zinc/33/10/86/557331086.db2.gz	ZJROHENWEBCPKV-SEEFQAEXSA-N	1	2	437.587	2.313	40	30		IEEBLO