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@H]2COc3cc([O-])ccc3C2=O)ccc1O	ZINC000085529968	560073585	/nfs/dbraw/zinc/07/35/85/560073585.db2.gz	ZAWZOPMSXKSAOQ-GFCCVEGCSA-N	-1	1	286.283	2.465	1	0	biogenic,in-vitro	CEAFMM
Cc1nn(-c2cccc(Cl)c2)cc1-c1nn[n-]n1	ZINC000096938401	185132889	/nfs/dbraw/zinc/13/28/89/185132889.db2.gz	RBKGJSHTHFQGGI-UHFFFAOYSA-N	-1	1	260.688	2.014	1	0		CEAFMM
CCCCCC[C@@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1	ZINC000049554519	520123822	/nfs/dbraw/zinc/12/38/22/520123822.db2.gz	VLVVUYMWPUEPKA-VIFPVBQESA-N	-1	1	260.345	2.275	1	0		CEAFMM
CCCCCC[C@@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1	ZINC000049554519	520123832	/nfs/dbraw/zinc/12/38/32/520123832.db2.gz	VLVVUYMWPUEPKA-VIFPVBQESA-N	-1	1	260.345	2.275	1	0		CEAFMM
O=C([O-])c1nc(-c2cc3ccccc3s2)[nH]c(=O)c1O	ZINC000009691985	170384492	/nfs/dbraw/zinc/38/44/92/170384492.db2.gz	BGCFNPHQWGPTSW-UHFFFAOYSA-N	-1	1	288.284	2.468	1	0		CEAFMM
O=c1cc(CS[C@@H]2NCCS2)c2ccc([O-])cc2o1	ZINC000045337626	175360961	/nfs/dbraw/zinc/36/09/61/175360961.db2.gz	QJXSPUJTRHIPSX-CYBMUJFWSA-N	-1	1	295.385	2.352	1	0		CEAFMM
O=C(c1ccc([O-])cc1)c1cc2cc(O)ccc2oc1=O	ZINC000096916903	185130124	/nfs/dbraw/zinc/13/01/24/185130124.db2.gz	FTHZDLGUBVWKNU-UHFFFAOYSA-N	-1	1	282.251	2.435	1	0		CEAFMM
CCCc1c([O-])nc(Nc2nc3ccccc3[nH]2)[nH]c1=O	ZINC000022310059	171384367	/nfs/dbraw/zinc/38/43/67/171384367.db2.gz	RGDUVHJXEAPBEU-UHFFFAOYSA-N	-1	1	285.307	2.048	1	0		CEAFMM
CC(C)(C)c1ccc(-c2c[nH]n3c2nc(=O)[n-]c3=O)cc1	ZINC000096928229	185132005	/nfs/dbraw/zinc/13/20/05/185132005.db2.gz	KMUINDRDUSAUFR-UHFFFAOYSA-N	-1	1	284.319	2.088	1	0		CEAFMM
Cc1nc([C@@H]2CC(c3ccc([O-])c(F)c3)=NO2)no1	ZINC000042922238	174917028	/nfs/dbraw/zinc/91/70/28/174917028.db2.gz	ARHPVLJEWVJHQV-NSHDSACASA-N	-1	1	263.228	2.088	1	0		CEAFMM
CCOc1c[n-]n(-c2cccc(F)c2)c(=O)c1=S	ZINC000045353186	175361634	/nfs/dbraw/zinc/36/16/34/175361634.db2.gz	VEXFKCFXDLLRLJ-UHFFFAOYSA-N	-1	1	266.297	2.059	1	0		CEAFMM
CO[C@@H](C(=O)c1ccc([O-])cc1O)c1ccc(O)cc1	ZINC000095099487	290841494	/nfs/dbraw/zinc/84/14/94/290841494.db2.gz	CAJGWLYVMSYVPV-OAHLLOKOSA-N	-1	1	274.272	2.374	1	0	biogenic,in-vitro	CEAFMM
CC(C)C[C@@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@H](C)O1	ZINC000095600356	185015275	/nfs/dbraw/zinc/01/52/75/185015275.db2.gz	PEAXTIXIPBTUMJ-JGVFFNPUSA-N	-1	1	254.355	2.481	3	0		CEAFMM
O=c1cc(CS[C@H]2NCCS2)c2ccc([O-])cc2o1	ZINC000045337628	175361016	/nfs/dbraw/zinc/36/10/16/175361016.db2.gz	QJXSPUJTRHIPSX-ZDUSSCGKSA-N	-1	1	295.385	2.352	1	0		CEAFMM
CC(=O)Nc1ccc(CSc2nc(C)cc(=O)[n-]2)cc1	ZINC000072109036	176316846	/nfs/dbraw/zinc/31/68/46/176316846.db2.gz	ADGPHPSNLKLQDU-UHFFFAOYSA-N	-1	1	289.360	2.329	1	0		CEAFMM
Nc1nc(=O)cc(Nc2cc(F)c(Cl)c(F)c2)[nH]1	ZINC000005542915	170111174	/nfs/dbraw/zinc/11/11/74/170111174.db2.gz	RMBYHZINIOGGFX-UHFFFAOYSA-N	-1	1	272.642	2.027	1	0		CEAFMM
COc1cccc(C=O)c1C(=O)c1cc(O)ccc1[O-]	ZINC000001613559	169725765	/nfs/dbraw/zinc/72/57/65/169725765.db2.gz	CDSSEUULHBJPJA-UHFFFAOYSA-N	-1	1	272.256	2.150	1	0		CEAFMM
CCOc1nc(-c2ccccn2)[n-]c(=O)c1CC1CC1	ZINC000096907603	185127517	/nfs/dbraw/zinc/12/75/17/185127517.db2.gz	FLJHIZSXUAKGGA-UHFFFAOYSA-N	-1	1	271.320	2.183	1	0		CEAFMM
O=c1cc(O)nc2c(-c3ccc(Cl)cc3)c[n-]n21	ZINC000039651380	174171742	/nfs/dbraw/zinc/17/17/42/174171742.db2.gz	LTWAQUUFQHRERA-UHFFFAOYSA-N	-1	1	261.668	2.461	1	0		CEAFMM
O=C1[N-]C(=O)C(=Cc2coc3ccccc3c2=O)S1	ZINC000040403188	174253641	/nfs/dbraw/zinc/25/36/41/174253641.db2.gz	RRGNBDARMIMGAY-BJMVGYQFSA-N	-1	1	273.269	2.117	1	0		CEAFMM
COc1ccc([C@@H]2COc3cc([O-])ccc3C2=O)cc1O	ZINC000014811619	571724432	/nfs/dbraw/zinc/72/44/32/571724432.db2.gz	YGHJHKYZTVTYQW-LBPRGKRZSA-N	-1	1	286.283	2.465	1	0	endogenous,in-man	CEAFMM
CC(C)C[C@@H]([NH3+])[P@](=O)([O-])O[C@@H](CC(C)C)C(=O)[O-]	ZINC000026579255	171494220	/nfs/dbraw/zinc/49/42/20/171494220.db2.gz	OHHQZQQOEBJJAY-UWVGGRQHSA-N	-1	1	281.289	2.019	1	0		CEAFMM
CN(C)Cc1nc(=O)c2sc3ccccc3c2[n-]1	ZINC000045284725	175353598	/nfs/dbraw/zinc/35/35/98/175353598.db2.gz	FOKXPYMCQHYPFQ-UHFFFAOYSA-N	-1	1	259.334	2.199	1	0		CEAFMM
O=C1c2ccc([O-])cc2O[C@@H](c2ccccc2)[C@@H]1O	ZINC000013321986	560214241	/nfs/dbraw/zinc/21/42/41/560214241.db2.gz	LVCUVLHYCYWHDY-CABCVRRESA-N	-1	1	256.257	2.070	1	0	biogenic,in-vitro	CEAFMM
CCCn1nnc2c1nc(-c1ccccc1OCC)[n-]c2=O	ZINC000028349207	581097508	/nfs/dbraw/zinc/09/75/08/581097508.db2.gz	QYXYERSXWNDORY-UHFFFAOYSA-N	-1	1	299.334	2.403	1	0		CEAFMM
CC(=O)Nc1cnc(NC(=O)c2ccccc2[O-])s1	ZINC000072108820	176317198	/nfs/dbraw/zinc/31/71/98/176317198.db2.gz	UUEXOMSESZYWRZ-UHFFFAOYSA-N	-1	1	277.305	2.059	1	0		CEAFMM
NC(=O)c1cccc2nc(-c3ccc(C(=O)[O-])cc3)[nH]c21	ZINC000013834541	170603067	/nfs/dbraw/zinc/60/30/67/170603067.db2.gz	UKWIDUMSXQQLKC-UHFFFAOYSA-N	-1	1	281.271	2.027	1	0		CEAFMM
COc1ccc(C(=O)c2cc(O)c(OC)cc2[O-])cc1O	ZINC000014639685	170641191	/nfs/dbraw/zinc/64/11/91/170641191.db2.gz	JCGYLYGMIXXHOU-UHFFFAOYSA-N	-1	1	290.271	2.052	1	0		CEAFMM
CCO/C=C/C(O)(O)[N-]c1c(C)cccc1Cl	ZINC000205468585	370155014	/nfs/dbraw/zinc/15/50/14/370155014.db2.gz	SSNXDVJJLBYNSL-BQYQJAHWSA-N	-1	1	257.717	2.249	2	0		CEAFMM
CCOc1c[n-]n(-c2cccc(C)c2)c(=O)c1=S	ZINC000045388445	175373878	/nfs/dbraw/zinc/37/38/78/175373878.db2.gz	ONAPECSAAZRUTA-UHFFFAOYSA-N	-1	1	262.334	2.228	1	0		CEAFMM
CCCCCC[C@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1	ZINC000049554518	520134176	/nfs/dbraw/zinc/13/41/76/520134176.db2.gz	VLVVUYMWPUEPKA-SECBINFHSA-N	-1	1	260.345	2.275	1	0		CEAFMM
CCCCCC[C@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1	ZINC000049554518	520134185	/nfs/dbraw/zinc/13/41/85/520134185.db2.gz	VLVVUYMWPUEPKA-SECBINFHSA-N	-1	1	260.345	2.275	1	0		CEAFMM
O=C1c2ccc([O-])cc2C(=O)N1c1c(F)cccc1F	ZINC000028956494	171581353	/nfs/dbraw/zinc/58/13/53/171581353.db2.gz	WMDLNNNQWYOGGG-UHFFFAOYSA-N	-1	1	275.210	2.471	1	0		CEAFMM
O=[P@]([O-])(O)COc1cccc2c1-c1ncsc1C2	ZINC000045338071	175360993	/nfs/dbraw/zinc/36/09/93/175360993.db2.gz	SMDILGWFXDZUOB-UHFFFAOYSA-N	-1	1	283.245	2.228	1	0	in-vitro	CEAFMM
O=c1cc(COc2cccc(Br)c2)[n-][nH]1	ZINC000095556462	185009789	/nfs/dbraw/zinc/00/97/89/185009789.db2.gz	NEHYJMMGCOQTJS-UHFFFAOYSA-N	-1	1	269.098	2.457	1	0		CEAFMM
O=C1C[C@@H](c2cc(O)ccc2O)Oc2cc([O-])cc(O)c21	ZINC000014728077	560225310	/nfs/dbraw/zinc/22/53/10/560225310.db2.gz	XVXXIRQXOYAJAF-ZDUSSCGKSA-N	-1	1	288.255	2.216	1	0	biogenic,in-vitro	CEAFMM
COc1cccc(-c2ccc(C[P@](=O)([O-])O)nc2)c1	ZINC000072109643	176316866	/nfs/dbraw/zinc/31/68/66/176316866.db2.gz	VACTWWCCCMGIBH-UHFFFAOYSA-N	-1	1	279.232	2.435	1	0		CEAFMM
Nc1nc(NC23CC4CC(CC(C4)C2)C3)c(N=O)c(=O)[n-]1	ZINC000095559680	185009292	/nfs/dbraw/zinc/00/92/92/185009292.db2.gz	PSGGFFMJBASUQP-UHFFFAOYSA-N	-1	1	289.339	2.131	1	0		CEAFMM
COc1ccc([C@H]2COc3cc([O-])ccc3C2=O)cc1O	ZINC000014811621	571724162	/nfs/dbraw/zinc/72/41/62/571724162.db2.gz	YGHJHKYZTVTYQW-GFCCVEGCSA-N	-1	1	286.283	2.465	1	0	endogenous,in-man	CEAFMM
O=C1[N-]C(=S)SC1=Cc1ccc(OCCO)cc1	ZINC000071330590	176124259	/nfs/dbraw/zinc/12/42/59/176124259.db2.gz	PAQIDBKKPQJNSM-YFHOEESVSA-N	-1	1	281.358	2.387	1	0		CEAFMM
NC(=O)c1cc2ccc([O-])cc2o/c1=N/c1ccccc1	ZINC000101414843	295174559	/nfs/dbraw/zinc/17/45/59/295174559.db2.gz	HWFCJTQLOXHQHQ-FBMGVBCBSA-N	-1	1	280.283	2.470	1	0		CEAFMM
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nn[n-]n1	ZINC000096938405	185132840	/nfs/dbraw/zinc/13/28/40/185132840.db2.gz	QKDSTAOKAYAVHZ-UHFFFAOYSA-N	-1	1	260.688	2.014	1	0		CEAFMM
O=c1[nH][n-]c(Cc2ccccc2)c1-c1ccccc1	ZINC000104659913	186010963	/nfs/dbraw/zinc/01/09/63/186010963.db2.gz	LUXZYFYSNLWQEP-HNNXBMFYSA-N	-1	1	250.301	2.499	1	0		CEAFMM
O=c1[nH][n-]c(Cc2ccccc2)c1-c1ccccc1	ZINC000104659908	186010896	/nfs/dbraw/zinc/01/08/96/186010896.db2.gz	LUXZYFYSNLWQEP-OAHLLOKOSA-N	-1	1	250.301	2.499	1	0		CEAFMM
Cc1nc2ccccc2n2c(O)c(CC(=O)[O-])cc12	ZINC000006553506	170212827	/nfs/dbraw/zinc/21/28/27/170212827.db2.gz	FONFTLOPBJYBRD-UHFFFAOYSA-N	-1	1	256.261	2.129	1	0		CEAFMM
COc1cc([O-])cc2c1C(=O)[C@@H](O)[C@H](c1ccccc1)O2	ZINC000014806508	170646210	/nfs/dbraw/zinc/64/62/10/170646210.db2.gz	NIMIDMFTGGTHOH-CVEARBPZSA-N	-1	1	286.283	2.078	1	0		CEAFMM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)O3)c(N)c1	ZINC000084712550	178919228	/nfs/dbraw/zinc/91/92/28/178919228.db2.gz	UIGWMFHVSLVUBB-UHFFFAOYSA-N	-1	1	276.317	2.484	1	0		CEAFMM
C[C@H]1O[C@H](COCc2ccccc2)Cc2[n-][nH]c(=O)c21	ZINC000169304191	188656420	/nfs/dbraw/zinc/65/64/20/188656420.db2.gz	GHECSRYOMHDBEL-PWSUYJOCSA-N	-1	1	274.320	2.334	3	0		CEAFMM
COc1cc2oc(C)cc(=O)c2c(O)c1C[C@H](C)C(=O)[O-]	ZINC000013385320	560216159	/nfs/dbraw/zinc/21/61/59/560216159.db2.gz	PGNZZMHLFVIKEG-ZETCQYMHSA-N	-1	1	292.287	2.079	1	0	biogenic,in-vitro	CEAFMM
CCSc1nc(C(=O)c2ccccc2)cc(=O)[n-]1	ZINC000040584287	174345772	/nfs/dbraw/zinc/34/57/72/174345772.db2.gz	PHQMQHLYGGUSIF-UHFFFAOYSA-N	-1	1	260.318	2.113	1	0		CEAFMM
O=C(OCc1ccccn1)c1nc2ccccc2[n-]1	ZINC000045187793	175326457	/nfs/dbraw/zinc/32/64/57/175326457.db2.gz	VUVGCMPHNFXBAY-UHFFFAOYSA-N	-1	1	253.261	2.315	1	0		CEAFMM
COc1ccc([C@H]2COc3cc([O-])ccc3C2=O)c(O)c1	ZINC000000895380	571679358	/nfs/dbraw/zinc/67/93/58/571679358.db2.gz	WQCJOKYOIJVEFN-CYBMUJFWSA-N	-1	1	286.283	2.465	1	0	endogenous,in-man	CEAFMM
Cc1ccc2c(c1)nnn2C(=O)c1ccccc1[O-]	ZINC000038418800	174141575	/nfs/dbraw/zinc/14/15/75/174141575.db2.gz	ZPGKGVJDISECNN-UHFFFAOYSA-N	-1	1	253.261	2.134	1	0		CEAFMM
CO[C@H](C(=O)c1ccc([O-])cc1O)c1ccc(O)cc1	ZINC000095099485	560062299	/nfs/dbraw/zinc/06/22/99/560062299.db2.gz	CAJGWLYVMSYVPV-HNNXBMFYSA-N	-1	1	274.272	2.374	1	0	biogenic,in-vitro	CEAFMM
Nc1c2ccncc2[nH]c(=O)c1-c1nc2ccccc2[n-]1	ZINC000036176846	581100702	/nfs/dbraw/zinc/10/07/02/581100702.db2.gz	DDSTUHINLNZIIZ-UHFFFAOYSA-N	-1	1	277.287	2.049	1	0		CEAFMM