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)c2c3ccccc3ccc2c1C	ZINC000002015301	177884457	/nfs/dbraw/zinc/88/44/57/177884457.db2.gz	QADBXFVBJIVDGK-UHFFFAOYSA-N	0	0	220.315	4.918	10	5		BJBERN
c1cc2sc3cccc4ccc(c1)c2c34	ZINC000002034312	183375876	/nfs/dbraw/zinc/37/58/76/183375876.db2.gz	VFUBXBLVICASPS-UHFFFAOYSA-N	0	0	208.285	4.646	10	5		BJBERN
Cc1ccc(C)c2cc3ccccc3cc12	ZINC000002556272	355222636	/nfs/dbraw/zinc/22/26/36/355222636.db2.gz	VQBRTNVYEIZVMP-UHFFFAOYSA-N	0	0	206.288	4.610	10	5		BJBERN
Oc1ccc2c(ccc3ccc4ccccc4c32)c1	ZINC000005064428	560200482	/nfs/dbraw/zinc/20/04/82/560200482.db2.gz	QFFZIWXRRBPSQE-UHFFFAOYSA-N	0	0	244.293	4.852	10	5	in-vitro	BJBERN
c1cc2ccc3c4ccccc4cnc3c2s1	ZINC000005162920	384103626	/nfs/dbraw/zinc/10/36/26/384103626.db2.gz	VIVNSQQHUAADOE-UHFFFAOYSA-N	0	0	235.311	4.603	10	5		BJBERN
CCn1c2ccccc2c2cc3ccccc3cc21	ZINC000005328035	172148654	/nfs/dbraw/zinc/14/86/54/172148654.db2.gz	YDICCZGMUKNELM-UHFFFAOYSA-N	0	0	245.325	4.968	10	5		BJBERN
Cn1c2ccccc2c2cc3sccc3cc21	ZINC000005331208	180627332	/nfs/dbraw/zinc/62/73/32/180627332.db2.gz	NVANIDKFQRFQQR-UHFFFAOYSA-N	0	0	237.327	4.546	10	5		BJBERN
Cc1c2ccccc2nc2c3ccccc3ccc12	ZINC000005419479	342763574	/nfs/dbraw/zinc/76/35/74/342763574.db2.gz	LZUFUDJVBHLHFC-UHFFFAOYSA-N	0	0	243.309	4.850	10	5		BJBERN
C[C@H](O)c1cc2ccc3cccc4ccc(c1)c2c34	ZINC000006030306	351384111	/nfs/dbraw/zinc/38/41/11/351384111.db2.gz	VTDMOCLDFVEGNM-NSHDSACASA-N	0	0	246.309	4.637	10	5		BJBERN
C[C@@H](O)c1cc2ccc3cccc4ccc(c1)c2c34	ZINC000006037077	351391162	/nfs/dbraw/zinc/39/11/62/351391162.db2.gz	VTDMOCLDFVEGNM-LLVKDONJSA-N	0	0	246.309	4.637	10	5		BJBERN
Oc1ccc2c(ccc3cc4ccccc4cc32)c1	ZINC000006118922	388410806	/nfs/dbraw/zinc/41/08/06/388410806.db2.gz	MRRWKFVZIOCJBS-UHFFFAOYSA-N	0	0	244.293	4.852	10	5		BJBERN
c1cc2c(ccc3c4ccccc4[nH]c23)s1	ZINC000029468011	383967039	/nfs/dbraw/zinc/96/70/39/383967039.db2.gz	DLYCQVMEMCMHQL-UHFFFAOYSA-N	0	0	223.300	4.536	10	5		BJBERN
c1cc2ccc3c4ccccc4[nH]c3c2s1	ZINC000029478750	183454863	/nfs/dbraw/zinc/45/48/63/183454863.db2.gz	BAVDQTXFZOWKQO-UHFFFAOYSA-N	0	0	223.300	4.536	10	5		BJBERN
S=c1c2ccccc2sc2ccccc21	ZINC000032299628	345760717	/nfs/dbraw/zinc/76/07/17/345760717.db2.gz	GFFOQYKXLQSUKD-UHFFFAOYSA-N	0	0	228.341	4.784	10	5		BJBERN
Cc1cccc2cc3sc4ccccc4c3nc12	ZINC000034507851	345830085	/nfs/dbraw/zinc/83/00/85/345830085.db2.gz	SGZORTKSZYSWJD-UHFFFAOYSA-N	0	0	249.338	4.911	10	5		BJBERN
Cc1nc2c3ccccc3ccc2c(Cl)c1C	ZINC000037947781	180070930	/nfs/dbraw/zinc/07/09/30/180070930.db2.gz	ZGBVKLSZLXCLSS-UHFFFAOYSA-N	0	0	241.721	4.658	10	5		BJBERN
CC(C)C(=O)c1cc2ccccc2c2ccccc12	ZINC000039020944	344444344	/nfs/dbraw/zinc/44/43/44/344444344.db2.gz	FNYQZYPPDBWBGS-UHFFFAOYSA-N	0	0	248.325	4.832	10	5		BJBERN
c1ccc2c(c1)ccc1c2ccc2c1CCCC2	ZINC000090755163	383837283	/nfs/dbraw/zinc/83/72/83/383837283.db2.gz	YMLBMIKSAYQNNI-UHFFFAOYSA-N	0	0	232.326	4.872	10	5		BJBERN
CCCCCCCCCCCCC[N+](=O)[O-]	ZINC000115273699	370639164	/nfs/dbraw/zinc/63/91/64/370639164.db2.gz	OVJFXQPAVMVKOV-UHFFFAOYSA-N	0	0	229.364	4.574	10	5		BJBERN
O=C1CCCc2c1ccc1cc3ccccc3cc12	ZINC000196013396	347477882	/nfs/dbraw/zinc/47/78/82/347477882.db2.gz	YOMOSCDQUZIDCM-UHFFFAOYSA-N	0	0	246.309	4.512	10	5		BJBERN
Cc1ccc(C)c2c(Cl)c3ccccc3nc12	ZINC000196279951	347867646	/nfs/dbraw/zinc/86/76/46/347867646.db2.gz	UDYBVCHAXILTQR-UHFFFAOYSA-N	0	0	241.721	4.658	10	5		BJBERN
Cc1ccc2c(Cl)c3ccccc3nc2c1C	ZINC000196279974	347867230	/nfs/dbraw/zinc/86/72/30/347867230.db2.gz	IANHGAUFIRNIOP-UHFFFAOYSA-N	0	0	241.721	4.658	10	5		BJBERN
Cc1ccc2c(Cl)c3cccc(C)c3nc2c1	ZINC000196279994	347491926	/nfs/dbraw/zinc/49/19/26/347491926.db2.gz	PQPYOWFULQNLGC-UHFFFAOYSA-N	0	0	241.721	4.658	10	5		BJBERN
Cc1c(Cl)c2ccccc2c2ccccc12	ZINC000196542584	347509486	/nfs/dbraw/zinc/50/94/86/347509486.db2.gz	KDGPPNGRHJZUDP-UHFFFAOYSA-N	0	0	226.706	4.955	10	5		BJBERN
c1occ2c1ccc1c2ccc2ccccc21	ZINC000197404053	348218084	/nfs/dbraw/zinc/21/80/84/348218084.db2.gz	GNVCVTHOZZYZRK-UHFFFAOYSA-N	0	0	218.255	4.739	10	5		BJBERN
c1cc2ccc3c4cccc4c4oc4c3c2c1	ZINC000218356484	350090152	/nfs/dbraw/zinc/09/01/52/350090152.db2.gz	UHWGJAPLWKAJMO-UHFFFAOYSA-N	0	0	216.239	4.768	10	5		BJBERN
CCCC(=O)c1c2ccccc2cc2ccccc21	ZINC000575242763	386418490	/nfs/dbraw/zinc/41/84/90/386418490.db2.gz	KQNMTRDJCSWIBI-UHFFFAOYSA-N	0	0	248.325	4.976	10	5		BJBERN
O=C(c1cc2ccccc2c2ccccc12)C1CC1	ZINC000575359132	386760912	/nfs/dbraw/zinc/76/09/12/386760912.db2.gz	VANZBKLOMAQLQV-UHFFFAOYSA-N	0	0	246.309	4.586	10	5		BJBERN
Cc1nc2ccc3ccccc3c2c(Cl)c1C	ZINC000584597831	358255946	/nfs/dbraw/zinc/25/59/46/358255946.db2.gz	SPEXMMDINNHIPE-UHFFFAOYSA-N	0	0	241.721	4.658	10	5		BJBERN
Clc1cc(Cl)c2ncc3ccccc3c2c1	ZINC000584623024	358290495	/nfs/dbraw/zinc/29/04/95/358290495.db2.gz	ACDWAPQGEDWRNL-UHFFFAOYSA-N	0	0	248.112	4.695	10	5		BJBERN
C1=Cc2c(ccc3c2ccc2cc4c(cc23)O4)C1	ZINC000584623515	387502696	/nfs/dbraw/zinc/50/26/96/387502696.db2.gz	XVOOENCHVDGHEA-UHFFFAOYSA-N	0	0	230.266	4.668	10	5		BJBERN
c1cc2ccc3ssc4ccc1c2c43	ZINC000584652196	358307015	/nfs/dbraw/zinc/30/70/15/358307015.db2.gz	DENNZKXIYNQOQK-UHFFFAOYSA-N	0	0	214.314	4.707	10	5		BJBERN