smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C	ZINC000107428507	571843725	/nfs/dbraw/zinc/84/37/25/571843725.db2.gz	XJNGQIYBMXBCRU-AWQBVQEQSA-N	0	2	472.622	5.718	10	0	endogenous,in-man	JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@]2(C)O)C1(C)C	ZINC000253390105	574421229	/nfs/dbraw/zinc/42/12/29/574421229.db2.gz	IBLPTYJTKWQCDX-PTTSMENVSA-N	0	2	472.622	5.408	10	0	endogenous,in-man	JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2C1=C[C@H](C(C)(C)O)CC[C@H]2C	ZINC000256233361	574422226	/nfs/dbraw/zinc/42/22/26/574422226.db2.gz	VUKIJLQDSQXHDI-JXPVQYCJSA-N	0	2	472.622	5.718	10	0	endogenous,in-man	JKAELN
COc1ccc(N2C(=O)CC[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)[C@@H]2c2ccc(F)cc2)cc1	ZINC000020113711	555651119	/nfs/dbraw/zinc/65/11/19/555651119.db2.gz	SLTJKXSRYZXGAJ-GBBIGJHQSA-N	0	2	452.570	5.260	10	0		JKAELN
CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	ZINC000028882413	556343227	/nfs/dbraw/zinc/34/32/27/556343227.db2.gz	IBLPTYJTKWQCDX-MOTAWSDJSA-N	0	2	472.622	5.408	10	0	biogenic	JKAELN
C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2cc(O)cc(OC)c2c(=O)c1C	ZINC000001532466	560181824	/nfs/dbraw/zinc/18/18/24/560181824.db2.gz	BXPDHYNAAYOQOQ-XBBODHJJSA-N	0	2	484.633	6.129	10	0	in-vitro	JKAELN
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(c(O)c-2c1=O)[C@@H](C=C(C)C)Oc1cc(O)ccc1-3	ZINC000001658455	562922910	/nfs/dbraw/zinc/92/29/10/562922910.db2.gz	TVPZDSSZKMMCLB-HSZRJFAPSA-N	0	2	488.580	6.994	10	0		JKAELN
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(c(=O)c2c1O)[C@@H](C=C(C)C)Oc1cc(O)ccc1-3	ZINC000001658455	562922911	/nfs/dbraw/zinc/92/29/11/562922911.db2.gz	TVPZDSSZKMMCLB-HSZRJFAPSA-N	0	2	488.580	6.994	10	0		JKAELN
Cc1ccccc1NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccccc2C)c1=O	ZINC000003276485	562926909	/nfs/dbraw/zinc/92/69/09/562926909.db2.gz	DZLTXEYMTVULFU-UHFFFAOYSA-N	0	2	472.928	5.297	10	0		JKAELN
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@H](c3ccccc3)[C@@H]2CC1	ZINC000263618294	570173341	/nfs/dbraw/zinc/17/33/41/570173341.db2.gz	SCJBVAONMYLOHE-SLQQJCDWSA-N	0	2	474.597	6.725	10	0		JKAELN
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@@H](c3ccccc3)[C@H]2CC1	ZINC000263618293	570173388	/nfs/dbraw/zinc/17/33/88/570173388.db2.gz	SCJBVAONMYLOHE-IVEIYSBKSA-N	0	2	474.597	6.725	10	0		JKAELN
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@@H](c3ccccc3)[C@@H]2CC1	ZINC000263618291	570173435	/nfs/dbraw/zinc/17/34/35/570173435.db2.gz	SCJBVAONMYLOHE-CJOBDSDUSA-N	0	2	474.597	6.725	10	0		JKAELN
Cc1cc(Oc2ccc3[nH]c(COc4ccc(C[C@H]5SC(=O)NC5=O)cc4)nc3c2)cc(C)c1N	ZINC000096330711	130071466	/nfs/dbraw/zinc/07/14/66/130071466.db2.gz	SNETWQBXQADBNS-JOCHJYFZSA-N	0	2	488.569	5.027	10	0		JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2C1=C[C@@H](C(C)(C)O)CC[C@H]2C	ZINC000256233382	574422273	/nfs/dbraw/zinc/42/22/73/574422273.db2.gz	VUKIJLQDSQXHDI-RAFNKCIVSA-N	0	2	472.622	5.718	10	0	endogenous,in-man	JKAELN
COc1ccc(S(=O)(=O)Nc2nc(SC)nc(Cl)c2Cc2ccc(OC(C)C)cc2)cc1	ZINC000003147045	554427666	/nfs/dbraw/zinc/42/76/66/554427666.db2.gz	HTCJDUCBXRLTNN-UHFFFAOYSA-N	0	2	494.038	5.039	10	0		JKAELN
CC(C)=CCC[C@]1(C)C=Cc2c(O)ccc(-c3oc4cc(O)cc(=O)c-4c(O)c3CC=C(C)C)c2O1	ZINC000014690591	555838131	/nfs/dbraw/zinc/83/81/31/555838131.db2.gz	JDZJUEFVZGTGIJ-SSEXGKCCSA-N	0	2	488.580	6.996	10	0	biogenic	JKAELN
CC(C)=CCC[C@]1(C)C=Cc2c(O)ccc(-c3oc4cc(O)cc(O)c4c(=O)c3CC=C(C)C)c2O1	ZINC000014690591	555838133	/nfs/dbraw/zinc/83/81/33/555838133.db2.gz	JDZJUEFVZGTGIJ-SSEXGKCCSA-N	0	2	488.580	6.996	10	0	biogenic	JKAELN
Oc1c(Cl)cc(Cl)cc1-c1c(Cl)cc(Cl)c(Oc2ccc(Cl)cc2Cl)c1O	ZINC000013312540	562962043	/nfs/dbraw/zinc/96/20/43/562962043.db2.gz	AHLSIYMTIQLHAO-UHFFFAOYSA-N	0	2	484.977	8.478	10	0		JKAELN
CCCCN(Cc1cc(Cl)c(O)c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000034946707	563117604	/nfs/dbraw/zinc/11/76/04/563117604.db2.gz	TYYLMKBOWXDDCT-UHFFFAOYSA-N	0	2	490.271	6.818	10	0	in-vivo	JKAELN
CC(=O)CC[C@@H]1[C@H]([C@@H]2C(=O)CC[C@]2(C)[C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C	ZINC000033973265	569639432	/nfs/dbraw/zinc/63/94/32/569639432.db2.gz	KGPNGYABEKLGJP-LUTMTBRBSA-N	0	2	486.605	5.185	10	0	endogenous,in-man	JKAELN
CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C	ZINC000096023816	569732016	/nfs/dbraw/zinc/73/20/16/569732016.db2.gz	XJNGQIYBMXBCRU-OJYZDUHBSA-N	0	2	472.622	5.718	10	0	biogenic	JKAELN
CC(=O)CC[C@@H]1[C@H]([C@@H]2C(=O)CC[C@]2(C)[C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C	ZINC000098214457	569751028	/nfs/dbraw/zinc/75/10/28/569751028.db2.gz	KGPNGYABEKLGJP-FXYQFJFOSA-N	0	2	486.605	5.185	10	0	endogenous,in-man	JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@@H](C(C)(C)O)CC[C@]21C	ZINC000256235055	571857473	/nfs/dbraw/zinc/85/74/73/571857473.db2.gz	XJNGQIYBMXBCRU-SBEIYUDISA-N	0	2	472.622	5.718	10	0	endogenous,in-man	JKAELN
Cc1cc(Oc2ccc3[nH]c(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)nc3c2)cc(C)c1N	ZINC000096330712	130071489	/nfs/dbraw/zinc/07/14/89/130071489.db2.gz	SNETWQBXQADBNS-QFIPXVFZSA-N	0	2	488.569	5.027	10	0		JKAELN
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)c2sccc21	ZINC000003982111	526738459	/nfs/dbraw/zinc/73/84/59/526738459.db2.gz	HAAXAFNSRADSMK-FQEVSTJZSA-N	0	2	464.568	5.380	10	0	investigational	JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@H](C(C)(C)O)CC[C@@]21C	ZINC000256235048	574422285	/nfs/dbraw/zinc/42/22/85/574422285.db2.gz	XJNGQIYBMXBCRU-MQYHURBZSA-N	0	2	472.622	5.718	10	0	endogenous,in-man	JKAELN
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(c(O)c-2c1=O)[C@H](C=C(C)C)Oc1cc(O)ccc1-3	ZINC000006018643	562936490	/nfs/dbraw/zinc/93/64/90/562936490.db2.gz	TVPZDSSZKMMCLB-QHCPKHFHSA-N	0	2	488.580	6.994	10	0		JKAELN
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(c(=O)c2c1O)[C@H](C=C(C)C)Oc1cc(O)ccc1-3	ZINC000006018643	562936491	/nfs/dbraw/zinc/93/64/91/562936491.db2.gz	TVPZDSSZKMMCLB-QHCPKHFHSA-N	0	2	488.580	6.994	10	0		JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	ZINC000014584577	574413493	/nfs/dbraw/zinc/41/34/93/574413493.db2.gz	IBLPTYJTKWQCDX-WCYUGHNDSA-N	0	2	472.622	5.408	10	0	endogenous,in-man	JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C	ZINC000230094109	574420342	/nfs/dbraw/zinc/42/03/42/574420342.db2.gz	VUKIJLQDSQXHDI-OJORDRGOSA-N	0	2	472.622	5.718	10	0	endogenous,in-man	JKAELN
CC(C)=CCC[C@@]1(C)C=Cc2c(O)ccc(-c3oc4cc(O)cc(=O)c-4c(O)c3CC=C(C)C)c2O1	ZINC000014690593	555838084	/nfs/dbraw/zinc/83/80/84/555838084.db2.gz	JDZJUEFVZGTGIJ-PMERELPUSA-N	0	2	488.580	6.996	10	0	biogenic	JKAELN
CC(C)=CCC[C@@]1(C)C=Cc2c(O)ccc(-c3oc4cc(O)cc(O)c4c(=O)c3CC=C(C)C)c2O1	ZINC000014690593	555838086	/nfs/dbraw/zinc/83/80/86/555838086.db2.gz	JDZJUEFVZGTGIJ-PMERELPUSA-N	0	2	488.580	6.996	10	0	biogenic	JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	ZINC000028882419	556343334	/nfs/dbraw/zinc/34/33/34/556343334.db2.gz	IBLPTYJTKWQCDX-NGLILROZSA-N	0	2	472.622	5.408	10	0	biogenic,in-vitro	JKAELN
CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C1=C[C@H](C(C)(C)O)CC[C@H]2C	ZINC000040863759	563150647	/nfs/dbraw/zinc/15/06/47/563150647.db2.gz	VUKIJLQDSQXHDI-HTBABXNNSA-N	0	2	472.622	5.718	10	0	biogenic	JKAELN
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@H](c3ccccc3)[C@H]2CC1	ZINC000263618292	570173412	/nfs/dbraw/zinc/17/34/12/570173412.db2.gz	SCJBVAONMYLOHE-DZTGCBEVSA-N	0	2	474.597	6.725	10	0		JKAELN
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2SC(=O)NC2=O)c2sccc21	ZINC000001483899	194126028	/nfs/dbraw/zinc/12/60/28/194126028.db2.gz	HAAXAFNSRADSMK-HXUWFJFHSA-N	0	2	464.568	5.380	10	0	investigational	JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2C1=C[C@H](C(C)(C)O)CC[C@@H]2C	ZINC000256233374	574422277	/nfs/dbraw/zinc/42/22/77/574422277.db2.gz	VUKIJLQDSQXHDI-PTYIHLCJSA-N	0	2	472.622	5.718	10	0	endogenous,in-man	JKAELN
CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(NS(=O)(=O)c2ccc(C)cc2)n1	ZINC000003147044	554427646	/nfs/dbraw/zinc/42/76/46/554427646.db2.gz	VYBGEZRLLBWNDH-UHFFFAOYSA-N	0	2	478.039	5.339	10	0		JKAELN
CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)[C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C	ZINC000038749381	563135364	/nfs/dbraw/zinc/13/53/64/563135364.db2.gz	KGPNGYABEKLGJP-XTZMCNFWSA-N	0	2	486.605	5.185	10	0	biogenic	JKAELN
CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2[C@@H]3[C@H](CC[C@]21C)C3(C)C	ZINC000096023828	569731959	/nfs/dbraw/zinc/73/19/59/569731959.db2.gz	HWFSHYBHNVCQPE-XRTAJGAOSA-N	0	2	472.622	5.408	10	0	biogenic	JKAELN
C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)no1	ZINC000021702595	525942354	/nfs/dbraw/zinc/94/23/54/525942354.db2.gz	YLEHRZBNEIKFDN-CYBMUJFWSA-N	0	2	461.952	5.392	10	0		JKAELN
C[C@H](Oc1cccc(Cl)c1)c1nc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)no1	ZINC000021702599	525947276	/nfs/dbraw/zinc/94/72/76/525947276.db2.gz	YLEHRZBNEIKFDN-ZDUSSCGKSA-N	0	2	461.952	5.392	10	0		JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@@H](C(C)(C)O)CC[C@@]21C	ZINC000256235041	574422281	/nfs/dbraw/zinc/42/22/81/574422281.db2.gz	XJNGQIYBMXBCRU-GXTGXJPQSA-N	0	2	472.622	5.718	10	0	endogenous,in-man	JKAELN
C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2cc(O)cc(O)c2c(=O)c1C	ZINC000001532465	560181882	/nfs/dbraw/zinc/18/18/82/560181882.db2.gz	BPELVOOPJCBAGM-GEJNJBTGSA-N	0	2	470.606	5.826	10	0	in-vitro	JKAELN
CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000004098078	560195192	/nfs/dbraw/zinc/19/51/92/560195192.db2.gz	MBYXEBXZARTUSS-HMHJJOSWSA-N	0	2	476.617	5.457	10	0	in-vitro	JKAELN
Oc1ccc(Br)cc1Cc1cc(Cl)cc(Cc2cc(Br)ccc2O)c1O	ZINC000025503737	563020458	/nfs/dbraw/zinc/02/04/58/563020458.db2.gz	JENZDIKYWLRDST-UHFFFAOYSA-N	0	2	498.598	6.163	10	0		JKAELN
CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)[C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C	ZINC000033973264	563111516	/nfs/dbraw/zinc/11/15/16/563111516.db2.gz	KGPNGYABEKLGJP-IGTSPWJPSA-N	0	2	486.605	5.185	10	0	biogenic	JKAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)C1(C)C	ZINC000067913185	574415411	/nfs/dbraw/zinc/41/54/11/574415411.db2.gz	IBLPTYJTKWQCDX-DXMDCILUSA-N	0	2	472.622	5.408	10	0	endogenous,in-man	JKAELN