smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C#N)cc(C)c1S	200473371	538184287	/nfs/dbraw/zinc/18/42/87/538184287.db2.gz	DAAXFTQEAZFNEK-UHFFFAOYSA-N	0	2	163.245	2.464	50	30		AEEALN
N#C/C(=N/O)c1ccc(Cl)cc1	142468800	1169206048	/nfs/dbraw/zinc/20/60/48/1169206048.db2.gz	WZZDYEHGFZLNNB-FLIBITNWSA-N	0	2	180.594	2.042	50	30		AEEALN
CC/C(=N\O)C(=O)c1ccc(F)cc1	4948019	342996921	/nfs/dbraw/zinc/99/69/21/342996921.db2.gz	VPDXNRAIKYYDHR-FMIVXFBMSA-N	0	2	195.193	2.249	50	30		AEEALN
Cc1cc(C#N)cc(Cl)c1O	44682179	343268110	/nfs/dbraw/zinc/26/81/10/343268110.db2.gz	LCZDCHYPSLUZID-UHFFFAOYSA-N	0	2	167.595	2.226	50	30	in-vitro	AEEALN
Cc1ccc(C(=O)CC(C#N)C#N)cc1	49811870	343277383	/nfs/dbraw/zinc/27/73/83/343277383.db2.gz	CNFZHBDTYRQXSY-UHFFFAOYSA-N	0	2	198.225	2.231	50	30	in-vitro	AEEALN
C/C(=N\O)C(=O)c1ccc(Cl)cc1	100059066	166053003	/nfs/dbraw/zinc/05/30/03/166053003.db2.gz	OGDUXQIKSLKHFR-IZZDOVSWSA-N	0	2	197.621	2.373	50	30		AEEALN
C/C(=[NH+]\CC[NH+](C)C)c1ccccc1	196311288	166053626	/nfs/dbraw/zinc/05/36/26/166053626.db2.gz	FEDBJQZENFBFEG-ACCUITESSA-N	0	2	190.290	2.057	50	30		AEEALN
CC(C)c1[nH]c(=O)c(C#N)cc1Cl	43828229	166638744	/nfs/dbraw/zinc/63/87/44/166638744.db2.gz	XBNVGZMURDWNGJ-UHFFFAOYSA-N	0	2	196.637	2.436	50	30		AEEALN
COc1cc(Cl)ccc1/C=N/O	72427634	168234439	/nfs/dbraw/zinc/23/44/39/168234439.db2.gz	XEBQIYNTXZCUCV-BJMVGYQFSA-N	0	2	185.610	2.157	50	30		AEEALN
N#Cc1cc(Cl)c(F)cc1O	236567360	169116387	/nfs/dbraw/zinc/11/63/87/169116387.db2.gz	LSXOYSYTODWLCE-UHFFFAOYSA-N	0	2	171.558	2.056	50	30	in-vitro	AEEALN
N#Cc1cc(F)cc(Cl)c1O	39128367	169117178	/nfs/dbraw/zinc/11/71/78/169117178.db2.gz	QKLCPJJVDFBVBL-UHFFFAOYSA-N	0	2	171.558	2.056	50	30	in-vitro	AEEALN
N#Cc1ccc(O)c(C(F)(F)F)c1	15442969	169122779	/nfs/dbraw/zinc/12/27/79/169122779.db2.gz	QXIFYONUKBXFTH-UHFFFAOYSA-N	0	2	187.120	2.283	50	30	in-vitro	AEEALN
N#Cc1ccc(O)c(Br)c1	157220	169122825	/nfs/dbraw/zinc/12/28/25/169122825.db2.gz	HLHNOIAOWQFNGW-UHFFFAOYSA-N	0	2	198.019	2.026	50	30	in-vitro	AEEALN
N#Cc1cccc(Br)c1O	38537076	169124142	/nfs/dbraw/zinc/12/41/42/169124142.db2.gz	BUWXNBPLRLEXOZ-UHFFFAOYSA-N	0	2	198.019	2.026	50	30	in-vitro	AEEALN
O/N=C/c1ccccc1OC(F)F	2573248	169314669	/nfs/dbraw/zinc/31/46/69/169314669.db2.gz	IUOZSTLMTBFGGX-VZUCSPMQSA-N	0	2	187.145	2.096	50	30	in-vitro	AEEALN
O/N=C(\Cl)c1ccc(F)cc1	4716327	171014043	/nfs/dbraw/zinc/01/40/43/171014043.db2.gz	VDMJCVUEUHKGOY-YFHOEESVSA-N	0	2	173.574	2.200	50	30	in-vitro	AEEALN
O/N=C(\Cl)c1cccc(F)c1	13367399	171026170	/nfs/dbraw/zinc/02/61/70/171026170.db2.gz	CQEGJGFPGPNQNG-YFHOEESVSA-N	0	2	173.574	2.200	50	30		AEEALN
N#CC(C#N)[C@H]1CCCCCCC1=O	35323564	171059026	/nfs/dbraw/zinc/05/90/26/171059026.db2.gz	WBMSLILJTAXXFI-SNVBAGLBSA-N	0	2	190.246	2.189	50	30		AEEALN
N#CC(C#N)[C@@H]1CCCCCCC1=O	35323561	171059204	/nfs/dbraw/zinc/05/92/04/171059204.db2.gz	WBMSLILJTAXXFI-JTQLQIEISA-N	0	2	190.246	2.189	50	30		AEEALN
N#CC=C(O)c1ccc2ncccc2c1	114850075	171154881	/nfs/dbraw/zinc/15/48/81/171154881.db2.gz	FEDPKBUOSHROCN-UHFFFAOYSA-N	0	2	196.209	2.331	50	30	in-vitro	AEEALN
N#CC(C#N)c1c(F)ccc(F)c1F	238854746	171186497	/nfs/dbraw/zinc/18/64/97/171186497.db2.gz	PBNMFLPOBUPOBF-UHFFFAOYSA-N	0	2	196.131	2.235	50	30	in-vitro	AEEALN
N#CC(=NO)c1ccc(Cl)cc1	261494952	171188407	/nfs/dbraw/zinc/18/84/07/171188407.db2.gz	WZZDYEHGFZLNNB-UHFFFAOYSA-N	0	2	180.594	2.042	50	30		AEEALN
O/N=C(/Cl)c1ccc(F)cc1	100348494	190611636	/nfs/dbraw/zinc/61/16/36/190611636.db2.gz	VDMJCVUEUHKGOY-JXMROGBWSA-N	0	2	173.574	2.200	50	30	in-vitro	AEEALN
ON=C(Cl)c1cccc(F)c1	254822585	229137501	/nfs/dbraw/zinc/13/75/01/229137501.db2.gz	CQEGJGFPGPNQNG-UHFFFAOYSA-N	0	2	173.574	2.200	50	30		AEEALN
O/N=C(\Cl)c1ccccc1F	100641604	343719199	/nfs/dbraw/zinc/71/91/99/343719199.db2.gz	RYFCDAXBGQWNIC-YFHOEESVSA-N	0	2	173.574	2.200	50	30		AEEALN
O/N=C(/Cl)c1cc(F)cc(F)c1	100935601	343721186	/nfs/dbraw/zinc/72/11/86/343721186.db2.gz	JWWDYDQORXKMAP-YRNVUSSQSA-N	0	2	191.564	2.339	50	30		AEEALN