smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc([N-]S(=O)(=O)c2ccccc2[O-])cc1	ZINC000071614327	176233657	/nfs/dbraw/zinc/23/36/57/176233657.db2.gz	GEQJMEWJAYDGQN-UHFFFAOYSA-N	-2	3	274.301	2.065	10	30		CEEEHL
[O-]c1ccccc1C=Nn1c(=S)[n-]nc1C(F)F	ZINC000254764131	371539122	/nfs/dbraw/zinc/53/91/22/371539122.db2.gz	BSQFVRWMRXYNKY-UHFFFAOYSA-N	-2	3	270.264	2.092	10	30		CEEEHL
N#Cc1ccc(CS(=O)(=O)[N-]c2ccccc2[O-])cc1	ZINC000021014996	171289221	/nfs/dbraw/zinc/28/92/21/171289221.db2.gz	AOCSFZRXPICXPQ-UHFFFAOYSA-N	-2	3	288.328	2.206	10	30		CEEEHL
C=CCN(CC=C)C(=O)Nc1ccc(C(=O)[O-])cc1[O-]	ZINC000040521797	174310479	/nfs/dbraw/zinc/31/04/79/174310479.db2.gz	VLQHXXYGVBPWNM-UHFFFAOYSA-N	-2	3	276.292	2.296	10	30		CEEEHL
C=CCCS(=O)(=O)[N-]c1cc(Cl)ccc1C(=O)[O-]	ZINC000548538029	334162530	/nfs/dbraw/zinc/16/25/30/334162530.db2.gz	HGTKHMYCKMPHEF-UHFFFAOYSA-N	-2	3	289.740	2.356	10	30		CEEEHL
S=c1[n-]nc(NN=Cc2c[nH]c3ccccc23)[n-]1	ZINC000006341866	170194007	/nfs/dbraw/zinc/19/40/07/170194007.db2.gz	OLOIBFUMWUXZMI-AWNIVKPZSA-N	-2	3	258.310	2.395	10	30		CEEEHL
COc1ccc(C(C)=NNc2n[n-]c(=S)[n-]2)cc1	ZINC000254416503	371536139	/nfs/dbraw/zinc/53/61/39/371536139.db2.gz	IPAKKCCVJXATBA-UHFFFAOYSA-N	-2	3	263.326	2.312	10	30		CEEEHL
O=S(=O)([O-])c1ccc(/N=C/c2ccc([O-])cc2)cc1	ZINC000001882142	361223962	/nfs/dbraw/zinc/22/39/62/361223962.db2.gz	LMLYKHNZVTZQIL-NTEUORMPSA-N	-2	3	277.301	2.390	10	30		CEEEHL
O=C([O-])CCCN([O-])C(=O)CCCc1ccccc1	ZINC000029547019	361686629	/nfs/dbraw/zinc/68/66/29/361686629.db2.gz	PRFXDTLJQXRLKW-UHFFFAOYSA-N	-2	3	265.309	2.092	10	30		CEEEHL
C[C@H]1O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c([O-])cccc1C2	ZINC000004654758	560199185	/nfs/dbraw/zinc/19/91/85/560199185.db2.gz	BGCANOPAKSHGIV-KCJUWKMLSA-N	-2	3	288.299	2.080	10	30	in-vitro	CEEEHL
CCCCCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000034803928	361795239	/nfs/dbraw/zinc/79/52/39/361795239.db2.gz	ROKLPPRTPHAGFK-UHFFFAOYSA-N	-4	3	274.190	2.028	10	30		CEEEHL
N#Cc1ccccc1CS(=O)(=O)[N-]c1ccccc1[O-]	ZINC000022147591	171357361	/nfs/dbraw/zinc/35/73/61/171357361.db2.gz	FQEMLMBSXFLBBB-UHFFFAOYSA-N	-2	3	288.328	2.206	10	30		CEEEHL
N#Cc1ccc([N-]c2nnc(SCC(=O)[O-])s2)cc1	ZINC000020582919	171257455	/nfs/dbraw/zinc/25/74/55/171257455.db2.gz	JFINTWGVEKHQRZ-UHFFFAOYSA-N	-2	3	292.345	2.330	10	30		CEEEHL
N#Cc1ccc(-c2nc3c([O-])cccc3c(=O)[n-]2)cc1	ZINC000027563547	361654056	/nfs/dbraw/zinc/65/40/56/361654056.db2.gz	ZRQWCIMDHBNSBG-UHFFFAOYSA-N	-2	3	263.256	2.167	10	30		CEEEHL
N#Cc1cccc([N-]S(=O)(=O)c2ccccc2[O-])c1	ZINC000071614325	176233627	/nfs/dbraw/zinc/23/36/27/176233627.db2.gz	VPJUSHDSWPDEPJ-UHFFFAOYSA-N	-2	3	274.301	2.065	10	30		CEEEHL
Cc1nn(C(C)C)c(C)c1C=NNc1n[n-]c(=S)[n-]1	ZINC000020805198	171273381	/nfs/dbraw/zinc/27/33/81/171273381.db2.gz	JYARXDOGUFPWGM-LFYBBSHMSA-N	-2	3	279.373	2.308	10	30		CEEEHL
O=[N+]([O-])c1cc(/C(Cc2ccccc2)=N\[O-])cc(O)c1[O-]	ZINC000027754165	361658844	/nfs/dbraw/zinc/65/88/44/361658844.db2.gz	CEADUYGFUNVTQB-PTNGSMBKSA-N	-2	3	288.259	2.427	10	30		CEEEHL
CC(=NNc1n[n-]c(=S)[n-]1)c1ccc2c(c1)OCO2	ZINC000254861646	371540226	/nfs/dbraw/zinc/54/02/26/371540226.db2.gz	BNPWHOCRDXHAPU-UHFFFAOYSA-N	-2	3	277.309	2.032	10	30		CEEEHL
N#CC(=N[N-]c1ccccc1[N+](=O)[O-])c1nc([O-])cs1	ZINC000033960830	361786088	/nfs/dbraw/zinc/78/60/88/361786088.db2.gz	VAHZMJAQQWCKGN-NVNXTCNLSA-N	-2	3	289.276	2.097	10	30		CEEEHL
C=CCN(CC(=O)[O-])Cc1ccc([O-])c(Cl)c1	ZINC000092468182	180392124	/nfs/dbraw/zinc/39/21/24/180392124.db2.gz	BRVXUVKOJIQMJW-UHFFFAOYSA-N	-2	3	255.701	2.118	10	30		CEEEHL
O=c1cc([O-])nc(NN=Cc2ccc(C(F)(F)F)cc2)[n-]1	ZINC000005387474	361332287	/nfs/dbraw/zinc/33/22/87/361332287.db2.gz	HOBVWSRPRBVBSZ-OMCISZLKSA-N	-2	3	298.224	2.353	10	30		CEEEHL
O=C([O-])C[C@@H](C(=O)[O-])c1ccc2c(c1)N[C@H]([S-])S2	ZINC000038175197	174136131	/nfs/dbraw/zinc/13/61/31/174136131.db2.gz	MHUCVGGKWUSZIF-KSBSHMNSSA-N	-3	3	285.346	2.061	10	30		CEEEHL
O=C(/C=C\c1ccc(O)c(O)c1)c1ccc([O-])cc1[O-]	ZINC000003871804	560190878	/nfs/dbraw/zinc/19/08/78/560190878.db2.gz	AYMYWHCQALZEGT-KTAJNNJTSA-N	-2	3	272.256	2.405	10	30	biogenic,in-vitro	CEEEHL
O=C([O-])c1cc(/N=C/c2cc([O-])ccc2O)ccc1O	ZINC000001634584	361212358	/nfs/dbraw/zinc/21/23/58/361212358.db2.gz	XGAACHAKZZGIBP-VIZOYTHASA-N	-2	3	273.244	2.252	10	30		CEEEHL
CC1=C(CCCC(=O)[O-])C(=O)c2c([O-])cccc2C1=O	ZINC000013861897	361444082	/nfs/dbraw/zinc/44/40/82/361444082.db2.gz	BARLGZYLZXBZPK-UHFFFAOYSA-N	-2	3	274.272	2.343	10	30		CEEEHL
N#Cc1ccc2c(c1[O-])C(=O)c1c([O-])cccc1C2	ZINC000013606524	361433484	/nfs/dbraw/zinc/43/34/84/361433484.db2.gz	FTGWAUKCOUBGBU-UHFFFAOYSA-N	-2	3	251.241	2.105	10	30		CEEEHL
N#Cc1cc(S(=O)(=O)[N-]c2cccc([O-])c2)ccc1F	ZINC000071239685	176094427	/nfs/dbraw/zinc/09/44/27/176094427.db2.gz	XVCXAXWYIUIVDK-UHFFFAOYSA-N	-2	3	292.291	2.204	10	30		CEEEHL