smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C#N)c(Cl)cc1Cl	ZINC000067802869	388701274	/nfs/dbraw/zinc/70/12/74/388701274.db2.gz	CSHBTMCAUOTCLB-UHFFFAOYSA-N	0	0	202.040	2.874	30	30		BFECRN
C[C@H](C=O)Cc1ccc(Br)cc1	ZINC000038339587	343374308	/nfs/dbraw/zinc/37/43/08/343374308.db2.gz	YHTHGACLVZJJBZ-QMMMGPOBSA-N	0	0	227.101	2.827	30	30		BFECRN
COc1c(C)c(Br)ccc1C#N	ZINC000113484447	174918282	/nfs/dbraw/zinc/91/82/82/174918282.db2.gz	BUZZKMHVESXUHC-UHFFFAOYSA-N	0	0	226.073	2.638	30	30		BFECRN
O=Cc1ccc(C#CC2(O)CCCCC2)s1	ZINC000004313153	182866110	/nfs/dbraw/zinc/86/61/10/182866110.db2.gz	QHBNCKKGYSSDOX-UHFFFAOYSA-N	0	0	234.320	2.607	30	30		BFECRN
Cc1cc(C#N)c(C)cc1Br	ZINC000067802819	388700603	/nfs/dbraw/zinc/70/06/03/388700603.db2.gz	HZMQTNIFPKVBFC-UHFFFAOYSA-N	0	0	210.074	2.938	30	30		BFECRN
C#Cc1ccc([N+](=O)[O-])cc1C(F)(F)F	ZINC000036533590	358462807	/nfs/dbraw/zinc/46/28/07/358462807.db2.gz	ZTTKFBLSPHWTAE-UHFFFAOYSA-N	0	0	215.130	2.595	30	30		BFECRN
C=C(Br)Cc1cccc(O)c1	ZINC000095738980	386543667	/nfs/dbraw/zinc/54/36/67/386543667.db2.gz	VUBJDCFGZTXWTJ-UHFFFAOYSA-N	0	0	213.074	2.843	30	30		BFECRN
Cc1ccc(NC(=O)CC#N)c(Cl)c1	ZINC000020471427	342986215	/nfs/dbraw/zinc/98/62/15/342986215.db2.gz	RTKKFUWRRABMTM-UHFFFAOYSA-N	0	0	208.648	2.501	30	30		BFECRN
N#Cc1cc([N+](=O)[O-])cc(Cl)c1Cl	ZINC000098214293	188051118	/nfs/dbraw/zinc/05/11/18/188051118.db2.gz	WNZMKLNDPCMSLI-UHFFFAOYSA-N	0	0	217.011	2.773	30	30		BFECRN
C=C(Br)Cc1ccc(O)cc1	ZINC000013537422	342867635	/nfs/dbraw/zinc/86/76/35/342867635.db2.gz	WKICBXAXOSSORQ-UHFFFAOYSA-N	0	0	213.074	2.843	30	30		BFECRN
N#CCCOc1ccccc1C(F)(F)F	ZINC000019471914	187658698	/nfs/dbraw/zinc/65/86/98/187658698.db2.gz	GQMSBOQMVKWBCG-UHFFFAOYSA-N	0	0	215.174	2.998	30	30		BFECRN
C#Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000036533594	188278805	/nfs/dbraw/zinc/27/88/05/188278805.db2.gz	JXHWOEBVOMUFEP-UHFFFAOYSA-N	0	0	215.130	2.595	30	30		BFECRN
C[C@@H](C=O)Cc1ccc(Br)cc1	ZINC000038339588	357331685	/nfs/dbraw/zinc/33/16/85/357331685.db2.gz	YHTHGACLVZJJBZ-MRVPVSSYSA-N	0	0	227.101	2.827	30	30		BFECRN
CSC(=S)N(C)c1ccc(C#N)cc1	ZINC000015444369	384432408	/nfs/dbraw/zinc/43/24/08/384432408.db2.gz	TVHLOWRJKSPLHT-UHFFFAOYSA-N	0	0	222.338	2.642	30	30		BFECRN
O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1	ZINC000108812172	182927134	/nfs/dbraw/zinc/92/71/34/182927134.db2.gz	LNOLJFCCYQZFBQ-YPKPFQOOSA-N	0	0	242.234	2.821	30	30		BFECRN
C=C(C(=O)OCc1ccccc1)C(F)(F)F	ZINC000034217897	343266557	/nfs/dbraw/zinc/26/65/57/343266557.db2.gz	JITGAGFGAPXSEU-UHFFFAOYSA-N	0	0	230.185	2.848	30	30		BFECRN
N#CCCOc1cc(Br)ccc1F	ZINC000095738535	188223424	/nfs/dbraw/zinc/22/34/24/188223424.db2.gz	XJASAKJLHKPSCT-UHFFFAOYSA-N	0	0	244.063	2.881	30	30		BFECRN
N#CCCOc1cc(F)cc(Br)c1	ZINC000084192573	384845662	/nfs/dbraw/zinc/84/56/62/384845662.db2.gz	VAGXSHIHJXEHQA-UHFFFAOYSA-N	0	0	244.063	2.881	30	30		BFECRN
O=Cc1ccc(C#CC2(O)CCCCC2)cc1	ZINC000004313154	386781387	/nfs/dbraw/zinc/78/13/87/386781387.db2.gz	MAGSLXVYIGICJZ-UHFFFAOYSA-N	0	0	228.291	2.546	30	30		BFECRN
C=CCOc1cc(Br)ccc1C=O	ZINC000037475010	385043124	/nfs/dbraw/zinc/04/31/24/385043124.db2.gz	XOFJBPNMAPWUSQ-UHFFFAOYSA-N	0	0	241.084	2.826	30	30		BFECRN
CS/C(=N\C#N)Sc1ccc(C#N)cc1	ZINC000031829494	175440978	/nfs/dbraw/zinc/44/09/78/175440978.db2.gz	CBFJUPIBHGXTSW-JLHYYAGUSA-N	0	0	233.321	2.850	30	30		BFECRN
CCO/C(=N\C#N)Sc1ccc(OC)cc1	ZINC000015443988	170179400	/nfs/dbraw/zinc/17/94/00/170179400.db2.gz	NZWTUZMJHYKWCY-ACCUITESSA-N	0	0	236.296	2.661	30	30		BFECRN
Cc1c(C)c(C#N)ccc1Br	ZINC000067802585	188113380	/nfs/dbraw/zinc/11/33/80/188113380.db2.gz	BHLPUVCVOAQINJ-UHFFFAOYSA-N	0	0	210.074	2.938	30	30		BFECRN
C#Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1	ZINC000036533592	188104148	/nfs/dbraw/zinc/10/41/48/188104148.db2.gz	FNHFCMLPHMNJHL-UHFFFAOYSA-N	0	0	215.130	2.595	30	30		BFECRN
N#CCCOc1ccc(Br)cc1F	ZINC000034937000	200653875	/nfs/dbraw/zinc/65/38/75/200653875.db2.gz	GSLDGQGPBPTOQN-UHFFFAOYSA-N	0	0	244.063	2.881	30	30		BFECRN
CCOc1cc(Br)cc(C#N)c1	ZINC000118525197	388729709	/nfs/dbraw/zinc/72/97/09/388729709.db2.gz	AFOIEEALSWDRKP-UHFFFAOYSA-N	0	0	226.073	2.719	30	30		BFECRN
C#CCNc1ccc(F)c(C(F)(F)F)c1	ZINC000034515692	166193569	/nfs/dbraw/zinc/19/35/69/166193569.db2.gz	YKLGLYYKPQUYGE-UHFFFAOYSA-N	0	0	217.165	2.890	30	30		BFECRN
N#CCCOc1cc(F)ccc1Br	ZINC000089064043	187454237	/nfs/dbraw/zinc/45/42/37/187454237.db2.gz	JPUZSTPXHYMONB-UHFFFAOYSA-N	0	0	244.063	2.881	30	30		BFECRN
N#CCCOc1cccc(C(F)(F)F)c1	ZINC000019841218	219814632	/nfs/dbraw/zinc/81/46/32/219814632.db2.gz	HXTSLEPUGSDLQG-UHFFFAOYSA-N	0	0	215.174	2.998	30	30		BFECRN
O=CCOc1ccc(Cl)c(Cl)c1	ZINC000011584311	182851596	/nfs/dbraw/zinc/85/15/96/182851596.db2.gz	OYYFYBRJZLWTNN-UHFFFAOYSA-N	0	0	205.040	2.571	30	30		BFECRN
CN(C)/C=C/C(=O)c1ccc(C(C)(C)C)nc1	ZINC000065356689	172349783	/nfs/dbraw/zinc/34/97/83/172349783.db2.gz	CFPWFGQVPQGSLK-CMDGGOBGSA-N	0	0	232.327	2.637	30	30		BFECRN