smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc2c(Cl)cc(=S)[n-]c12	ZINC000000074076	179210501	/nfs/dbraw/zinc/21/05/01/179210501.db2.gz	PXPFZXGRBAPJMR-UHFFFAOYSA-N	-1	3	209.701	3.859	40	0		BHABHM
CSC(=S)c1ccc([O-])c2ccccc12	ZINC000001565958	383906092	/nfs/dbraw/zinc/90/60/92/383906092.db2.gz	TZGNQUXJSKFTJU-UHFFFAOYSA-N	-1	3	234.345	3.584	40	0		BHABHM
[O-]c1ccc(Cl)cc1-c1ccccc1	ZINC000001599549	183271540	/nfs/dbraw/zinc/27/15/40/183271540.db2.gz	DSQWWSVOIGUHAE-UHFFFAOYSA-N	-1	3	204.656	3.713	40	0		BHABHM
CCCCC(=O)c1ccc2ccccc2c1[O-]	ZINC000001667323	342707587	/nfs/dbraw/zinc/70/75/87/342707587.db2.gz	HKLPRZFNZLIRFI-UHFFFAOYSA-N	-1	3	228.291	3.918	40	0		BHABHM
CC(C)CC(=O)c1ccc2ccccc2c1[O-]	ZINC000001667324	342707451	/nfs/dbraw/zinc/70/74/51/342707451.db2.gz	JEGOPFNRMIIDEG-UHFFFAOYSA-N	-1	3	228.291	3.774	40	0		BHABHM
[O-]c1cccc(/C=C/c2cnnc3ccccc23)c1	ZINC000001693171	183287364	/nfs/dbraw/zinc/28/73/64/183287364.db2.gz	XHLANLCYFIVMDA-CMDGGOBGSA-N	-1	3	248.285	3.506	40	0		BHABHM
Cc1cc(C(=O)c2ccccc2Cl)ccc1[O-]	ZINC000001712754	383929242	/nfs/dbraw/zinc/92/92/42/383929242.db2.gz	SDJMVNMEWGKVCD-UHFFFAOYSA-N	-1	3	246.693	3.585	40	0		BHABHM
Cc1cc(C(=O)c2cccc(Cl)c2)ccc1[O-]	ZINC000001712756	383928146	/nfs/dbraw/zinc/92/81/46/383928146.db2.gz	OQLQDMDDQPMGLU-UHFFFAOYSA-N	-1	3	246.693	3.585	40	0		BHABHM
Cc1cc(C(=O)c2ccc(Cl)cc2)ccc1[O-]	ZINC000001712759	383929085	/nfs/dbraw/zinc/92/90/85/383929085.db2.gz	FKSRLTWBDLMIKM-UHFFFAOYSA-N	-1	3	246.693	3.585	40	0		BHABHM
[O-]c1ccccc1-c1nc2cc(Cl)ccc2o1	ZINC000001736475	183299124	/nfs/dbraw/zinc/29/91/24/183299124.db2.gz	GJRSVOPSZPJHJE-UHFFFAOYSA-N	-1	3	245.665	3.854	40	0		BHABHM
[O-]c1ccc(Cc2ccccc2)cc1Cl	ZINC000001758568	183271830	/nfs/dbraw/zinc/27/18/30/183271830.db2.gz	SBMDBLZQVGUFAI-UHFFFAOYSA-N	-1	3	218.683	3.636	40	0		BHABHM
CCCCCC(=O)c1ccc2cccnc2c1[O-]	ZINC000005393174	342763100	/nfs/dbraw/zinc/76/31/00/342763100.db2.gz	JKCZZOMNRPIVEO-UHFFFAOYSA-N	-1	3	243.306	3.703	40	0		BHABHM
CCCCSCc1ccc([O-])c2ncccc12	ZINC000005420837	342763642	/nfs/dbraw/zinc/76/36/42/342763642.db2.gz	UBSPQUZYXAUIEK-UHFFFAOYSA-N	-1	3	247.363	3.974	40	0		BHABHM
O=Nc1c2n[n-]c1CCCCCCCCC2	ZINC000005518437	384118306	/nfs/dbraw/zinc/11/83/06/384118306.db2.gz	PHNGUVIYSDRRPH-UHFFFAOYSA-N	-1	3	221.304	3.637	40	0		BHABHM
CCc1cc2ccc(C)cc2[n-]c1=S	ZINC000005678092	346267447	/nfs/dbraw/zinc/26/74/47/346267447.db2.gz	GHZRCWLZLWOGSD-UHFFFAOYSA-N	-1	3	203.310	3.768	40	0		BHABHM
CCc1cc2cccc(C)c2[n-]c1=S	ZINC000005678098	346268817	/nfs/dbraw/zinc/26/88/17/346268817.db2.gz	PXUOJABEMGHYPT-UHFFFAOYSA-N	-1	3	203.310	3.768	40	0		BHABHM
[O-]c1cccc2ccc(/C=C/c3ccccn3)nc12	ZINC000005940531	183298964	/nfs/dbraw/zinc/29/89/64/183298964.db2.gz	PZIFSQXUZVHCRD-MDZDMXLPSA-N	-1	3	248.285	3.506	40	0		BHABHM
Cc1cc(SCc2ccccc2)[n-]c(=S)n1	ZINC000006189347	178218298	/nfs/dbraw/zinc/21/82/98/178218298.db2.gz	WZPDKTUKTFIILP-UHFFFAOYSA-N	-1	3	248.376	3.740	40	0		BHABHM
S=c1[n-]c(Cl)c(Cl)cc1Cl	ZINC000006505194	183313235	/nfs/dbraw/zinc/31/32/35/183313235.db2.gz	PMWQQVDOQJVEQJ-UHFFFAOYSA-N	-1	3	214.504	3.704	40	0		BHABHM
O=N[N-]c1ccc(-c2ccc(NN=O)cc2)cc1	ZINC000006536346	384158471	/nfs/dbraw/zinc/15/84/71/384158471.db2.gz	ZRAACFRBNIHUTQ-UHFFFAOYSA-N	-1	3	242.238	3.540	40	0		BHABHM
Cc1cc2cc3c(cc2[n-]c1=S)CCC3	ZINC000013534224	178296077	/nfs/dbraw/zinc/29/60/77/178296077.db2.gz	INHNTFLRIHDZTL-UHFFFAOYSA-N	-1	3	215.321	3.695	40	0		BHABHM
Cc1cc(C)c2cc(C)c(=S)[n-]c2c1	ZINC000013534399	385348069	/nfs/dbraw/zinc/34/80/69/385348069.db2.gz	JQUHFXUTXCZADT-UHFFFAOYSA-N	-1	3	203.310	3.823	40	0		BHABHM
Cc1cc(C)c2[n-]c(=S)c(C)cc2c1	ZINC000013534415	346951269	/nfs/dbraw/zinc/95/12/69/346951269.db2.gz	NZPQSVBPRYDPLV-UHFFFAOYSA-N	-1	3	203.310	3.823	40	0		BHABHM
Cc1ccc2cc(C)c(=S)[n-]c2c1C	ZINC000013534420	346951320	/nfs/dbraw/zinc/95/13/20/346951320.db2.gz	DXFYSMHPSSOZHZ-UHFFFAOYSA-N	-1	3	203.310	3.823	40	0		BHABHM
CCc1ccc2[n-]c(=S)c(C)cc2c1	ZINC000013534424	342867286	/nfs/dbraw/zinc/86/72/86/342867286.db2.gz	NSOIPTWILUENHJ-UHFFFAOYSA-N	-1	3	203.310	3.768	40	0		BHABHM
CCc1cc2cc(C)ccc2[n-]c1=S	ZINC000013535026	342867291	/nfs/dbraw/zinc/86/72/91/342867291.db2.gz	ZLSPZGIQMROUIE-UHFFFAOYSA-N	-1	3	203.310	3.768	40	0		BHABHM
CCOc1ccc2[n-]c(=S)c(C)cc2c1	ZINC000013535264	355874455	/nfs/dbraw/zinc/87/44/55/355874455.db2.gz	MZKXKLYNCBBWIL-UHFFFAOYSA-N	-1	3	219.309	3.605	40	0		BHABHM
[O-]c1cccc2c1Sc1ccccc1N2	ZINC000013637396	183296569	/nfs/dbraw/zinc/29/65/69/183296569.db2.gz	HFHNACCABZXLIX-UHFFFAOYSA-N	-1	3	215.277	3.600	40	0		BHABHM
CNc1ccc(/C=C/c2ccc([O-])cc2)cc1	ZINC000013673447	386577893	/nfs/dbraw/zinc/57/78/93/386577893.db2.gz	ZWIARAQZLULYPG-NSCUHMNNSA-N	-1	3	225.291	3.604	40	0	in-vivo	BHABHM
O=Cc1cc(-c2ccccc2Cl)ccc1[O-]	ZINC000016946417	182860949	/nfs/dbraw/zinc/86/09/49/182860949.db2.gz	OKESZTOIOSXZSX-UHFFFAOYSA-N	-1	3	232.666	3.525	40	0		BHABHM
O=Cc1cc(-c2cccc(Cl)c2)ccc1[O-]	ZINC000016946420	388371093	/nfs/dbraw/zinc/37/10/93/388371093.db2.gz	SDEDBUQRCIEKKP-UHFFFAOYSA-N	-1	3	232.666	3.525	40	0		BHABHM
O=Cc1cc(-c2ccc(Cl)cc2)ccc1[O-]	ZINC000016946423	385496033	/nfs/dbraw/zinc/49/60/33/385496033.db2.gz	WLLRHQZCOLGEKA-UHFFFAOYSA-N	-1	3	232.666	3.525	40	0		BHABHM
[O-]c1ccc2c(c1)onc2-c1ccc(Cl)cc1	ZINC000034205414	183278970	/nfs/dbraw/zinc/27/89/70/183278970.db2.gz	XNRZCAJQNMILBF-UHFFFAOYSA-N	-1	3	245.665	3.854	40	0		BHABHM
CC(C)(C)c1cc2c([O-])coc2c(C(C)(C)C)c1	ZINC000035652503	342753983	/nfs/dbraw/zinc/75/39/83/342753983.db2.gz	LTJOPIPXOZBOMA-UHFFFAOYSA-N	-1	3	246.350	3.857	40	0		BHABHM
Cc1cc(C)c(-c2ccc(=S)[n-]n2)c(C)c1	ZINC000041256499	385311997	/nfs/dbraw/zinc/31/19/97/385311997.db2.gz	HUJGJNBCZDOJMW-UHFFFAOYSA-N	-1	3	230.336	3.731	40	0		BHABHM
[O-]c1ccc(Br)cc1C1=CCCC1	ZINC000062701911	323090996	/nfs/dbraw/zinc/09/09/96/323090996.db2.gz	VVCDJUAGLRYNNA-UHFFFAOYSA-N	-1	3	239.112	3.722	40	0		BHABHM
Cc1cccc2c([O-])cc(C(F)(F)F)cc12	ZINC000064220153	179212318	/nfs/dbraw/zinc/21/23/18/179212318.db2.gz	KHZIRCZHDPCCGV-UHFFFAOYSA-N	-1	3	226.197	3.873	40	0		BHABHM
CSc1ccccc1-c1ccc([O-])c(C=O)c1	ZINC000065341903	385094798	/nfs/dbraw/zinc/09/47/98/385094798.db2.gz	KJDVPPLHZANORE-UHFFFAOYSA-N	-1	3	244.315	3.594	40	0		BHABHM
CSc1cccc(-c2ccc([O-])c(C=O)c2)c1	ZINC000065341906	385095056	/nfs/dbraw/zinc/09/50/56/385095056.db2.gz	MBTBZNBTHNJNPR-UHFFFAOYSA-N	-1	3	244.315	3.594	40	0		BHABHM
Cc1ccc(-c2ccc([O-])c(C=O)c2)c(Cl)c1	ZINC000065341928	178325939	/nfs/dbraw/zinc/32/59/39/178325939.db2.gz	KEDNNZLHIWMGDK-UHFFFAOYSA-N	-1	3	246.693	3.834	40	0		BHABHM
Cc1c(Cl)cccc1-c1ccc([O-])c(C=O)c1	ZINC000065341931	385099437	/nfs/dbraw/zinc/09/94/37/385099437.db2.gz	KHNQKRLMNRATPR-UHFFFAOYSA-N	-1	3	246.693	3.834	40	0		BHABHM
Cc1ccc(-c2ccc([O-])c(C=O)c2)cc1Cl	ZINC000065341934	178325827	/nfs/dbraw/zinc/32/58/27/178325827.db2.gz	MPVWIVSOMZDTKF-UHFFFAOYSA-N	-1	3	246.693	3.834	40	0		BHABHM
Cc1cc(Cl)ccc1-c1ccc([O-])c(C=O)c1	ZINC000065341940	178065486	/nfs/dbraw/zinc/06/54/86/178065486.db2.gz	UADAKFFGRJRILQ-UHFFFAOYSA-N	-1	3	246.693	3.834	40	0		BHABHM
Cc1cc(-c2ccc([O-])c(C=O)c2)ccc1Cl	ZINC000065341943	385099463	/nfs/dbraw/zinc/09/94/63/385099463.db2.gz	VBHVWPXXFHUERD-UHFFFAOYSA-N	-1	3	246.693	3.834	40	0		BHABHM
CCCc1ccc(-c2ccc([O-])c(C=O)c2)cc1	ZINC000096312801	343669233	/nfs/dbraw/zinc/66/92/33/343669233.db2.gz	WGTDTLCYNXQSDN-UHFFFAOYSA-N	-1	3	240.302	3.824	40	0		BHABHM
Cc1ccc(Cl)cc1-c1ccc([O-])c(C=O)c1	ZINC000096312813	343669208	/nfs/dbraw/zinc/66/92/08/343669208.db2.gz	MUOBDNXUXLZGFV-UHFFFAOYSA-N	-1	3	246.693	3.834	40	0		BHABHM
CC(C)c1ccc(-c2ccc([O-])c(C=O)c2)cc1	ZINC000096312823	343669746	/nfs/dbraw/zinc/66/97/46/343669746.db2.gz	JMHJVTQFJCIVPL-UHFFFAOYSA-N	-1	3	240.302	3.995	40	0		BHABHM
O=Cc1cc(-c2ccsc2Cl)ccc1[O-]	ZINC000096312831	384883903	/nfs/dbraw/zinc/88/39/03/384883903.db2.gz	HNFNHVBWQNHWGX-UHFFFAOYSA-N	-1	3	238.695	3.587	40	0		BHABHM
Cc1ccc(Cl)c(-c2ccc([O-])c(C=O)c2)c1	ZINC000096312841	343669940	/nfs/dbraw/zinc/66/99/40/343669940.db2.gz	YGCGNCALQKPQSD-UHFFFAOYSA-N	-1	3	246.693	3.834	40	0		BHABHM
CC(C)c1cccc(-c2ccc([O-])c(C=O)c2)c1	ZINC000096312849	343669878	/nfs/dbraw/zinc/66/98/78/343669878.db2.gz	NTVHBOQHTKULER-UHFFFAOYSA-N	-1	3	240.302	3.995	40	0		BHABHM
Cc1cc(C)c(-c2ccc([O-])c(C=O)c2)c(C)c1	ZINC000096312907	343669472	/nfs/dbraw/zinc/66/94/72/343669472.db2.gz	RAJBPYRYHUNIPQ-UHFFFAOYSA-N	-1	3	240.302	3.797	40	0		BHABHM
[O-]c1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1	ZINC000098087498	183263871	/nfs/dbraw/zinc/26/38/71/183263871.db2.gz	BMSYKBWEFGWDKT-UHFFFAOYSA-N	-1	3	242.171	3.616	40	0		BHABHM
S=c1[n-]cc(-c2ccccc2Cl)o1	ZINC000196714614	487603606	/nfs/dbraw/zinc/60/36/06/487603606.db2.gz	ABVAWULGCJTAKD-UHFFFAOYSA-N	-1	3	211.673	3.658	40	0		BHABHM
c1cc2ccc([N-]c3nccs3)oc-2c1	ZINC000198875344	398135765	/nfs/dbraw/zinc/13/57/65/398135765.db2.gz	PZBBOORNKGQEMM-UHFFFAOYSA-N	-1	3	216.265	3.585	40	0		BHABHM
S=c1ccc(-c2cccc3ccccc32)n[n-]1	ZINC000236657927	343796121	/nfs/dbraw/zinc/79/61/21/343796121.db2.gz	HLJPTBHRKPORDB-UHFFFAOYSA-N	-1	3	238.315	3.586	40	0		BHABHM
CCCCC1CCC(c2cc(=O)[n-]cn2)CC1	ZINC000409427969	343802228	/nfs/dbraw/zinc/80/22/28/343802228.db2.gz	DHMILBVJBULBIR-UHFFFAOYSA-N	-1	3	234.343	3.646	40	0		BHABHM