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)CCc1n[n-]c(=S)n1C	39225044	537837484	/nfs/dbraw/zinc/83/74/84/537837484.db2.gz	ZHLQFVZQOIAMNW-UHFFFAOYSA-N	-1	1	185.296	2.066	40	0		AEABMM
Cc1c([O-])[nH]c2cccc(F)c2c1=O	118095188	537970807	/nfs/dbraw/zinc/97/08/07/537970807.db2.gz	DVSVZEXQBAWTIK-UHFFFAOYSA-N	-1	1	193.177	2.094	40	0		AEABMM
[O-]c1cc(F)cc2cc(F)cnc12	228974263	673972634	/nfs/dbraw/zinc/97/26/34/673972634.db2.gz	ORXFFCQMRUTAGB-UHFFFAOYSA-N	-1	1	181.141	2.219	40	0		AEABMM
Cc1ccc([O-])c(N=O)c1	4962073	342996905	/nfs/dbraw/zinc/99/69/05/342996905.db2.gz	XVFHRDNVLAPOCH-UHFFFAOYSA-N	-1	1	137.138	2.099	40	0		AEABMM
C[N-]C(=S)SCc1ccccc1	5566435	343005172	/nfs/dbraw/zinc/00/51/72/343005172.db2.gz	BVBCEEGYULUZFK-UHFFFAOYSA-N	-1	1	197.328	2.424	40	0		AEABMM
Cc1ccnc2c([O-])c(F)ccc12	85399531	343643649	/nfs/dbraw/zinc/64/36/49/343643649.db2.gz	YUNWWGZZJQQZJI-UHFFFAOYSA-N	-1	1	177.178	2.388	40	0		AEABMM
CCC[C@](C)(CC)[P@](=O)([O-])O	116192905	343768321	/nfs/dbraw/zinc/76/83/21/343768321.db2.gz	KYKQOFKLMXZCGS-ZETCQYMHSA-N	-1	1	180.184	2.133	40	0		AEABMM
C/C=C/c1cc(C=O)cc(OC)c1[O-]	1747244	166066492	/nfs/dbraw/zinc/06/64/92/166066492.db2.gz	SCMSPRSQZVKKAD-ONEGZZNKSA-N	-1	1	192.214	2.246	40	0		AEABMM
C/C=C\c1cc(C=O)cc(OC)c1[O-]	12494947	166069375	/nfs/dbraw/zinc/06/93/75/166069375.db2.gz	SCMSPRSQZVKKAD-ARJAWSKDSA-N	-1	1	192.214	2.246	40	0		AEABMM
C=Cc1ccc(C[P@@](=O)([O-])O)cc1	72193588	166223436	/nfs/dbraw/zinc/22/34/36/166223436.db2.gz	IJAOUFAMBRPHSJ-UHFFFAOYSA-N	-1	1	198.158	2.007	40	0		AEABMM
CC(=O)c1cc(Cl)cc(F)c1[O-]	75882631	166318653	/nfs/dbraw/zinc/31/86/53/166318653.db2.gz	UYZYZZVHJUBWTN-UHFFFAOYSA-N	-1	1	188.585	2.387	40	0		AEABMM
CC(=O)c1nc2c(C)c(C)sc2[n-]1	5800395	166332581	/nfs/dbraw/zinc/33/25/81/166332581.db2.gz	QXAWXQSQFTVROW-UHFFFAOYSA-N	-1	1	194.259	2.444	40	0		AEABMM
CC(=O)c1nc2sc(C)c(C)c2[n-]1	5800395	166332583	/nfs/dbraw/zinc/33/25/83/166332583.db2.gz	QXAWXQSQFTVROW-UHFFFAOYSA-N	-1	1	194.259	2.444	40	0		AEABMM
COc1ccc(NC(=S)[S-])cc1	2565030	168254220	/nfs/dbraw/zinc/25/42/20/168254220.db2.gz	XKXOWGIMYHPMBF-UHFFFAOYSA-N	-1	1	199.300	2.322	40	0		AEABMM
COc1cccc(-c2cc(=O)o[n-]2)c1	71976565	168266089	/nfs/dbraw/zinc/26/60/89/168266089.db2.gz	HCDKSTOQGXBADX-UHFFFAOYSA-N	-1	1	191.186	2.056	40	0		AEABMM
Cc1c[nH]nc1-c1ccc([O-])c(F)c1	85393657	168901493	/nfs/dbraw/zinc/90/14/93/168901493.db2.gz	DRTSIZYKBPUGLO-UHFFFAOYSA-N	-1	1	192.193	2.230	40	0		AEABMM
Nc1cc(Cl)c([O-])c2ncccc12	22124273	169285588	/nfs/dbraw/zinc/28/55/88/169285588.db2.gz	SGTCJELVYQFTNX-UHFFFAOYSA-N	-1	1	194.621	2.176	40	0		AEABMM
O=C1CCCCc2cc([O-])ccc21	8672875	169371260	/nfs/dbraw/zinc/37/12/60/169371260.db2.gz	LCEJOJCDTXCOCR-UHFFFAOYSA-N	-1	1	176.215	2.301	40	0		AEABMM
O=c1cc(Cl)nc(C2CCCC2)[n-]1	217729367	169418701	/nfs/dbraw/zinc/41/87/01/169418701.db2.gz	LEXXQQLUBBTJNW-UHFFFAOYSA-N	-1	1	198.653	2.081	40	0		AEABMM
[O-]c1ccc(-c2ccno2)cc1F	62710005	169456945	/nfs/dbraw/zinc/45/69/45/169456945.db2.gz	ASBQNWZGISEQTB-UHFFFAOYSA-N	-1	1	179.150	2.186	40	0		AEABMM
Oc1ccc(NC(=S)[S-])cc1	5841350	171018637	/nfs/dbraw/zinc/01/86/37/171018637.db2.gz	RAKAYNJIIQDVAR-UHFFFAOYSA-N	-1	1	185.273	2.019	40	0		AEABMM
O=c1[n-]c(Cl)nc2cccc(F)c12	26899534	171045900	/nfs/dbraw/zinc/04/59/00/171045900.db2.gz	WZPNWJJWUJAWSZ-UHFFFAOYSA-N	-1	1	198.584	2.128	40	0		AEABMM
O=c1cc(-c2ccc(F)c(F)c2)[n-]o1	71976585	171108467	/nfs/dbraw/zinc/10/84/67/171108467.db2.gz	FCXBNELIOQYRIX-UHFFFAOYSA-N	-1	1	197.140	2.325	40	0		AEABMM
O=c1cc(-c2ccc(F)cc2)[n-]o1	71976536	171108547	/nfs/dbraw/zinc/10/85/47/171108547.db2.gz	DYIKIVUTHJWNJM-UHFFFAOYSA-N	-1	1	179.150	2.186	40	0		AEABMM
O=c1cc(-c2cccc(F)c2)[n-]o1	71976554	171108582	/nfs/dbraw/zinc/10/85/82/171108582.db2.gz	TZHZEYVSPHQDNZ-UHFFFAOYSA-N	-1	1	179.150	2.186	40	0		AEABMM
[O-]N=Cc1cccc(Cl)c1F	257351395	344941649	/nfs/dbraw/zinc/94/16/49/344941649.db2.gz	DVVQELKQJJTHIY-UHFFFAOYSA-N	-1	1	173.574	2.287	40	0		AEABMM
CCCCOc1ccc(=S)[n-]n1	5420475	343002797	/nfs/dbraw/zinc/00/27/97/343002797.db2.gz	BHNMXBCCWBEDBW-UHFFFAOYSA-N	-1	1	184.264	2.318	40	0		AEABMM
Cc1ccc(-c2cc(=O)o[n-]2)cc1	32220225	343101324	/nfs/dbraw/zinc/10/13/24/343101324.db2.gz	SHOIOSMHDCMLIJ-UHFFFAOYSA-N	-1	1	175.187	2.356	40	0		AEABMM
Cc1n[n-]c(=S)n1CC(C)(C)C	40494699	343219653	/nfs/dbraw/zinc/21/96/53/343219653.db2.gz	YLOBJOWBJDTXRZ-UHFFFAOYSA-N	-1	1	185.296	2.295	40	0		AEABMM
CC(=O)c1cc(Cl)c(F)cc1[O-]	60324758	343353735	/nfs/dbraw/zinc/35/37/35/343353735.db2.gz	VOQMFPPAYMCUTJ-UHFFFAOYSA-N	-1	1	188.585	2.387	40	0		AEABMM
CCc1cc([O-])ccc1C(C)=O	71463496	343553053	/nfs/dbraw/zinc/55/30/53/343553053.db2.gz	MGUAOEHHZFQJBY-UHFFFAOYSA-N	-1	1	164.204	2.157	40	0		AEABMM
Cc1cccc(-c2cc(=O)o[n-]2)c1	71976575	343559429	/nfs/dbraw/zinc/55/94/29/343559429.db2.gz	BJXAOUHYLKREJY-UHFFFAOYSA-N	-1	1	175.187	2.356	40	0		AEABMM
Cc1ccccc1-c1cc(=O)o[n-]1	71976542	343559605	/nfs/dbraw/zinc/55/96/05/343559605.db2.gz	WTQZMMZCLDATKJ-UHFFFAOYSA-N	-1	1	175.187	2.356	40	0		AEABMM
Cc1cnoc1-c1ccc([O-])c(F)c1	85393625	343643074	/nfs/dbraw/zinc/64/30/74/343643074.db2.gz	JMNAQUFBOJFONT-UHFFFAOYSA-N	-1	1	193.177	2.495	40	0		AEABMM
Cc1ccc2c([O-])ccc(F)c2n1	85399547	343643573	/nfs/dbraw/zinc/64/35/73/343643573.db2.gz	NQLZMZUHESIKLL-UHFFFAOYSA-N	-1	1	177.178	2.388	40	0		AEABMM
Cc1ccc2ccc(F)c([O-])c2n1	85399530	343643659	/nfs/dbraw/zinc/64/36/59/343643659.db2.gz	DMEJUWFIFSHHNF-UHFFFAOYSA-N	-1	1	177.178	2.388	40	0		AEABMM
CCC[C@@](C)(CC)[P@](=O)([O-])O	116192904	343768425	/nfs/dbraw/zinc/76/84/25/343768425.db2.gz	KYKQOFKLMXZCGS-SSDOTTSWSA-N	-1	1	180.184	2.133	40	0		AEABMM
CC(=O)c1cc(Cl)c(C#N)cc1[O-]	150317522	344079513	/nfs/dbraw/zinc/07/95/13/344079513.db2.gz	ICCVJMOTCWNRCT-UHFFFAOYSA-N	-1	1	195.605	2.120	40	0		AEABMM
CSc1c(F)cc([O-])cc1F	223316883	344459472	/nfs/dbraw/zinc/45/94/72/344459472.db2.gz	GDXZYGDCEFCNIM-UHFFFAOYSA-N	-1	1	176.187	2.392	40	0		AEABMM
[O-]N=Cc1cc(Cl)ccc1F	257354524	344941922	/nfs/dbraw/zinc/94/19/22/344941922.db2.gz	YGOLWJMMEQRTQY-UHFFFAOYSA-N	-1	1	173.574	2.287	40	0		AEABMM
CC(C)CC(=O)c1ccc([O-])cc1O	335128	351276237	/nfs/dbraw/zinc/27/62/37/351276237.db2.gz	AFLATBREDGLLKS-UHFFFAOYSA-N	-1	1	194.230	2.327	40	0		AEABMM
ON=c1[nH]c2ccccc2s1	5605083	351346139	/nfs/dbraw/zinc/34/61/39/351346139.db2.gz	DTFHDYAKOVQTFH-UHFFFAOYSA-N	-1	1	166.205	2.097	40	0		AEABMM
O=c1cc([O-])[nH]c2c(Cl)cccc12	6666008	351354296	/nfs/dbraw/zinc/35/42/96/351354296.db2.gz	OECNFSGXQMTYMK-UHFFFAOYSA-N	-1	1	195.605	2.299	40	0		AEABMM
[O-]c1cc(F)cc2[nH]ccc12	14983367	351376092	/nfs/dbraw/zinc/37/60/92/351376092.db2.gz	SNYCTSGFMQCPNU-UHFFFAOYSA-N	-1	1	151.140	2.013	40	0	in-vitro	AEABMM
[O-]c1cc(F)c2c(Cl)n[nH]c2c1	14984147	351377155	/nfs/dbraw/zinc/37/71/55/351377155.db2.gz	FYICXFYUYHDQQL-UHFFFAOYSA-N	-1	1	186.573	2.061	40	0		AEABMM
O=Nc1cc(Cl)c(O)cc1[O-]	22054792	351411466	/nfs/dbraw/zinc/41/14/66/351411466.db2.gz	JVTXZVVELSONAM-UHFFFAOYSA-N	-1	1	173.555	2.149	40	0	in-vitro	AEABMM
CCOc1ccc(N=O)c([O-])c1	90472311	351665510	/nfs/dbraw/zinc/66/55/10/351665510.db2.gz	QKSUTIDGHCYZAO-UHFFFAOYSA-N	-1	1	167.164	2.189	40	0		AEABMM
Cc1ccc2cc(F)cc([O-])c2n1	96024914	351678490	/nfs/dbraw/zinc/67/84/90/351678490.db2.gz	HFLQAZUNFSXRSR-UHFFFAOYSA-N	-1	1	177.178	2.388	40	0		AEABMM
[O-]c1c(F)cc(C(F)F)c(O)c1F	575629315	352869094	/nfs/dbraw/zinc/86/90/94/352869094.db2.gz	PTJDRVPXZFNVLY-UHFFFAOYSA-N	-1	1	196.099	2.314	40	0		AEABMM
[O-]c1c(C(F)F)cc(F)c(O)c1F	575629315	352869096	/nfs/dbraw/zinc/86/90/96/352869096.db2.gz	PTJDRVPXZFNVLY-UHFFFAOYSA-N	-1	1	196.099	2.314	40	0		AEABMM
O=c1[n-]c(Cl)ccc1Cl	16123752	371622551	/nfs/dbraw/zinc/62/25/51/371622551.db2.gz	UGPDKBDRRLFGFD-UHFFFAOYSA-N	-1	1	163.991	2.094	40	0		AEABMM
CCc1c([O-])cc([C@@H](C)CC)oc1=O	5599547	523728296	/nfs/dbraw/zinc/72/82/96/523728296.db2.gz	NPQKQKITPJTEBK-ZETCQYMHSA-N	-1	1	196.246	2.421	40	0	biogenic,in-vitro	AEABMM