smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000001529529	560180976	/nfs/dbraw/zinc/18/09/76/560180976.db2.gz	CXCVEERYMJZMMM-IKJWWVRKSA-N	0	0	426.425	0.456	10	30	in-vitro	ICEERN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\COC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21	ZINC000004098118	562941732	/nfs/dbraw/zinc/94/17/32/562941732.db2.gz	CENDVHAKXFHGQA-ZVKKVVLCSA-N	0	0	434.441	0.443	10	30	in-vitro	ICEERN
CCOC(=O)/C=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1	ZINC000008685112	562962325	/nfs/dbraw/zinc/96/23/25/562962325.db2.gz	UOAWINFZDMNICQ-GSUVBEQCSA-N	0	0	437.477	0.863	10	30		ICEERN
N#Cc1c2n(c(=O)n(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)c1=O)CCC2	ZINC000008935712	569487986	/nfs/dbraw/zinc/48/79/86/569487986.db2.gz	PYTMZRACYXNZHQ-OAHLLOKOSA-N	0	0	428.470	0.048	10	30		ICEERN
N#Cc1c2n(c(=O)n(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)c1=O)CCC2	ZINC000008935718	569487982	/nfs/dbraw/zinc/48/79/82/569487982.db2.gz	PYTMZRACYXNZHQ-HNNXBMFYSA-N	0	0	428.470	0.048	10	30		ICEERN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@H]1[C@@H](O)C(=O)C(C(N)=O)=C([O-])[C@@H]1[NH+](C)C	ZINC000012405101	525932424	/nfs/dbraw/zinc/93/24/24/525932424.db2.gz	DRKMHDAKULCOKQ-GHIPVUKMSA-N	0	0	442.424	0.558	10	30		ICEERN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[C@@H](O)C(=O)C(C(N)=O)=C([O-])[C@@H]1[NH+](C)C	ZINC000012405102	525933356	/nfs/dbraw/zinc/93/33/56/525933356.db2.gz	DRKMHDAKULCOKQ-ASCUOWJESA-N	0	0	442.424	0.558	10	30		ICEERN
N#Cc1ccc(CN2CCN(C(=O)Cn3nc(C(N)=O)c4ccccc4c3=O)CC2)cc1	ZINC000012677604	562982883	/nfs/dbraw/zinc/98/28/83/562982883.db2.gz	SZTYSFJUCAJJPR-UHFFFAOYSA-N	0	0	430.468	0.711	10	30		ICEERN
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000013581244	562994573	/nfs/dbraw/zinc/99/45/73/562994573.db2.gz	ULSBWQWKNJASCN-QXKUPLGCSA-N	0	0	446.614	0.531	10	30		ICEERN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@H]1[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@H]1O	ZINC000013827673	563010709	/nfs/dbraw/zinc/01/07/09/563010709.db2.gz	DRKMHDAKULCOKQ-HDCAYBSHSA-N	0	0	442.424	0.558	10	30		ICEERN
CC(=O)O[C@H]1[C@H]([C@H](COC(=O)c2ccccc2)OS(C)(=O)=O)O[C@@H]2OC(C)(C)O[C@@H]21	ZINC000016321771	569256914	/nfs/dbraw/zinc/25/69/14/569256914.db2.gz	ASSGEEKBKJCWQS-YXISZKLHSA-N	0	0	444.458	0.996	10	30		ICEERN
CCOC(=O)[C@@]1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000020074429	556978745	/nfs/dbraw/zinc/97/87/45/556978745.db2.gz	TWLQXKLDYSEJDW-ZFCANOHDSA-N	0	0	425.401	0.229	10	30		ICEERN
C=CCN1c2ccccc2[C@]2(C(=O)OC(CC(=O)OC)=C2C(=O)OC)C(C(=O)OC)=C1N	ZINC000020220485	568855713	/nfs/dbraw/zinc/85/57/13/568855713.db2.gz	FOBNQGHAMYLEGI-JOCHJYFZSA-N	0	0	442.424	0.821	10	30		ICEERN
C=CCN1c2ccccc2[C@@]2(C(=O)OC(CC(=O)OC)=C2C(=O)OC)C(C(=O)OC)=C1N	ZINC000020220486	568855740	/nfs/dbraw/zinc/85/57/40/568855740.db2.gz	FOBNQGHAMYLEGI-QFIPXVFZSA-N	0	0	442.424	0.821	10	30		ICEERN
Cc1cc(C)cc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCCN2CCOCC2)C[C@@H](O)[C@@H]3O)c1	ZINC000020504134	524360089	/nfs/dbraw/zinc/36/00/89/524360089.db2.gz	BNRGRQABUAAMSB-LJDSDSDDSA-N	0	0	448.589	0.555	10	30		ICEERN
C=CCOC(=O)C1=C(C)OC(=O)[C@]12c1ccccc1N(CC(=O)OC)C(N)=C2C(=O)OC	ZINC000020569096	518973704	/nfs/dbraw/zinc/97/37/04/518973704.db2.gz	YXRJZGWFLVTFKN-JOCHJYFZSA-N	0	0	442.424	0.821	10	30		ICEERN
C=CCOC(=O)C1=C(C)OC(=O)[C@@]12c1ccccc1N(CC(=O)OC)C(N)=C2C(=O)OC	ZINC000020569097	518973498	/nfs/dbraw/zinc/97/34/98/518973498.db2.gz	YXRJZGWFLVTFKN-QFIPXVFZSA-N	0	0	442.424	0.821	10	30		ICEERN
C=CCOC(=O)C1=C(C)OC(=O)[C@@]12c1ccccc1N(CC(N)=O)C(N)=C2C(=O)OCC	ZINC000020609254	518974202	/nfs/dbraw/zinc/97/42/02/518974202.db2.gz	NZDOPFNGGAMCDX-QFIPXVFZSA-N	0	0	441.440	0.523	10	30		ICEERN
C=CCOC(=O)C1=C(C)OC(=O)[C@]12c1ccccc1N(CC(N)=O)C(N)=C2C(=O)OCC	ZINC000020609255	518973812	/nfs/dbraw/zinc/97/38/12/518973812.db2.gz	NZDOPFNGGAMCDX-JOCHJYFZSA-N	0	0	441.440	0.523	10	30		ICEERN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@H]1[C@@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	ZINC000028630627	556457844	/nfs/dbraw/zinc/45/78/44/556457844.db2.gz	DRKMHDAKULCOKQ-UHWHQUHESA-N	0	0	442.424	0.558	10	30	in-vitro	ICEERN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[C@@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	ZINC000028630632	556457721	/nfs/dbraw/zinc/45/77/21/556457721.db2.gz	DRKMHDAKULCOKQ-JEOGCQQLSA-N	0	0	442.424	0.558	10	30	in-vitro	ICEERN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C@@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	ZINC000033949394	556570181	/nfs/dbraw/zinc/57/01/81/556570181.db2.gz	DRKMHDAKULCOKQ-RCPOKICQSA-N	0	0	442.424	0.558	10	30	in-vitro	ICEERN
C#CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207186	518301388	/nfs/dbraw/zinc/30/13/88/518301388.db2.gz	JZQFUVPHSLLLHT-AWEZNQCLSA-N	0	0	437.518	0.929	10	30		ICEERN
C#CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207187	518310523	/nfs/dbraw/zinc/31/05/23/518310523.db2.gz	JZQFUVPHSLLLHT-CQSZACIVSA-N	0	0	437.518	0.929	10	30		ICEERN
CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](COC(=O)c1ccccc1)OS(C)(=O)=O	ZINC000057988284	519757329	/nfs/dbraw/zinc/75/73/29/519757329.db2.gz	ASSGEEKBKJCWQS-XLKGFZLASA-N	0	0	444.458	0.996	10	30		ICEERN
CC(=O)OC[C@@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000242688088	519756492	/nfs/dbraw/zinc/75/64/92/519756492.db2.gz	VFQCKFYZNFYLJD-HVMFNXBNSA-N	0	0	428.510	0.993	10	30		ICEERN
CC(=O)OC[C@@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000242688092	519756474	/nfs/dbraw/zinc/75/64/74/519756474.db2.gz	VFQCKFYZNFYLJD-SPOLIRPYSA-N	0	0	428.510	0.993	10	30		ICEERN