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[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1/CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@H+]4CC=C)[C@H]1O7)[C@@H]3O5	ZINC000008214618	552984426	/nfs/dbraw/zinc/98/44/26/552984426.db2.gz	AJPSBXJNFJCCBI-YOHUGVJRSA-N	2	0	650.776	3.275	50	30	in-vitro	KGEARP
[NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1	ZINC000014768621	553520742	/nfs/dbraw/zinc/52/07/42/553520742.db2.gz	GHXZTYHSJHQHIJ-UHFFFAOYSA-N	4	0	505.458	3.337	50	30	aggregator,fda	KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@H](OC(=O)C[N+](C)(C)C)[C@@H]2C1=CC(=O)OC1	ZINC000070666001	553597751	/nfs/dbraw/zinc/59/77/51/553597751.db2.gz	MBTJGMMOEIFQDX-PXZFAVKJSA-N	2	0	590.802	3.089	50	30	biogenic	KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@@H](C(=O)C[N+](C)(C)C)[C@@H]2C1=CC(=O)OC1	ZINC000070669952	553599728	/nfs/dbraw/zinc/59/97/28/553599728.db2.gz	URSFWTKYUPPADT-AEZDPWCGSA-N	2	0	574.803	3.363	50	30	biogenic	KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@@H](C(=O)C[N+](C)(C)C)[C@@H]2C1=CC(=O)OC1	ZINC000070669953	553599809	/nfs/dbraw/zinc/59/98/09/553599809.db2.gz	URSFWTKYUPPADT-FHXYPVEWSA-N	2	0	574.803	3.363	50	30	biogenic	KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@@H](OC(=O)C[N+](C)(C)C)[C@@H]2C1=CC(=O)OC1	ZINC000097971824	553963126	/nfs/dbraw/zinc/96/31/26/553963126.db2.gz	MBTJGMMOEIFQDX-PZMWXWGBSA-N	2	0	590.802	3.089	50	30	biogenic	KGEARP
O=C(Cn1nc(-c2n[n+](CC(=O)c3cccc([N+](=O)[O-])c3)c3n2CCCCC3)[n+]2c1CCCCC2)c1cccc([N+](=O)[O-])c1	ZINC000104177579	571375987	/nfs/dbraw/zinc/37/59/87/571375987.db2.gz	JNBRWQGXNQTDBY-UHFFFAOYSA-N	2	0	600.636	3.357	50	30		KGEARP
N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccco3)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccco3)[NH+]=C(N)N2)cc1C#N	ZINC000150426950	571491096	/nfs/dbraw/zinc/49/10/96/571491096.db2.gz	UNRHPDAVPKOOCE-VMPREFPWSA-N	2	0	720.801	3.496	50	30		KGEARP
N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccco3)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccco3)[NH+]=C(N)N2)cc1C#N	ZINC000150426964	571491082	/nfs/dbraw/zinc/49/10/82/571491082.db2.gz	UNRHPDAVPKOOCE-FQLXRVMXSA-N	2	0	720.801	3.496	50	30		KGEARP
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C)[C@@]1(O)C[C@@H](C(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000252441419	572260996	/nfs/dbraw/zinc/26/09/96/572260996.db2.gz	URSFWTKYUPPADT-OCHDBZMDSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C)[C@@]1(O)C[C@H](C(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000252441420	572261022	/nfs/dbraw/zinc/26/10/22/572261022.db2.gz	URSFWTKYUPPADT-PGTXNMGZSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@H](C(=O)C[N+](C)(C)C)[C@@H]2C1=CC(=O)OC1	ZINC000252462600	572261291	/nfs/dbraw/zinc/26/12/91/572261291.db2.gz	URSFWTKYUPPADT-AZXGMWNMSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@H](C(=O)C[N+](C)(C)C)[C@@H]2C1=CC(=O)OC1	ZINC000252462601	572261313	/nfs/dbraw/zinc/26/13/13/572261313.db2.gz	URSFWTKYUPPADT-JHJZGICHSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@]1(O)C[C@H](C(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000253506465	572297325	/nfs/dbraw/zinc/29/73/25/572297325.db2.gz	URSFWTKYUPPADT-DGJKYUSZSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@H](C(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000253506468	572297403	/nfs/dbraw/zinc/29/74/03/572297403.db2.gz	URSFWTKYUPPADT-DWKIMAKCSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@]1(O)C[C@@H](C(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000253506473	572297420	/nfs/dbraw/zinc/29/74/20/572297420.db2.gz	URSFWTKYUPPADT-UULRCUCYSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@@H](C(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000253506479	572297479	/nfs/dbraw/zinc/29/74/79/572297479.db2.gz	URSFWTKYUPPADT-YSIWVVRWSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@]1(O)C[C@H](OC(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000253530538	572298367	/nfs/dbraw/zinc/29/83/67/572298367.db2.gz	MBTJGMMOEIFQDX-GEPKESDFSA-N	2	0	590.802	3.089	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@]1(O)C[C@@H](OC(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000253530540	572298370	/nfs/dbraw/zinc/29/83/70/572298370.db2.gz	MBTJGMMOEIFQDX-HJIRJJLGSA-N	2	0	590.802	3.089	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@H](OC(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000253530542	572298375	/nfs/dbraw/zinc/29/83/75/572298375.db2.gz	MBTJGMMOEIFQDX-OCHDBZMDSA-N	2	0	590.802	3.089	50	30		KGEARP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@@H](OC(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000253530543	572298377	/nfs/dbraw/zinc/29/83/77/572298377.db2.gz	MBTJGMMOEIFQDX-ZTISGQDSSA-N	2	0	590.802	3.089	50	30		KGEARP
C[C@@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C)[C@@]1(O)C[C@H](C(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000254395521	572302535	/nfs/dbraw/zinc/30/25/35/572302535.db2.gz	URSFWTKYUPPADT-GHCNAHJDSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C)[C@@]1(O)C[C@@H](C(=O)C[N+](C)(C)C)[C@H]2C1=CC(=O)OC1	ZINC000254395522	572302478	/nfs/dbraw/zinc/30/24/78/572302478.db2.gz	URSFWTKYUPPADT-ULIFXULNSA-N	2	0	574.803	3.363	50	30		KGEARP
C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@@H](OC(=O)C[N+](C)(C)C)[C@@H]2C1=CC(=O)OC1	ZINC000254516640	572302922	/nfs/dbraw/zinc/30/29/22/572302922.db2.gz	MBTJGMMOEIFQDX-CNMZNIIMSA-N	2	0	590.802	3.089	50	30		KGEARP
C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]43C)[C@@]1(O)C[C@H](OC(=O)C[N+](C)(C)C)[C@@H]2C1=CC(=O)OC1	ZINC000254516641	572302957	/nfs/dbraw/zinc/30/29/57/572302957.db2.gz	MBTJGMMOEIFQDX-YQWMLLLSSA-N	2	0	590.802	3.089	50	30		KGEARP
N#Cc1ccccc1C[N@H+]1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]21	ZINC000257176771	1059546732	/nfs/dbraw/zinc/54/67/32/1059546732.db2.gz	APHADAVOKJSVAW-PFBJBMPXSA-N	2	0	514.674	3.189	50	30		KGEARP