smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccccc2[O-])c1[O-])CCCC3	ZINC000002267146	204030967	/nfs/dbraw/zinc/03/09/67/204030967.db2.gz	ZJXCWMDYXCDCNB-KEBDBYFISA-N	-2	3	352.346	4.382	50	30		FIEAHL
COc1cc([O-])c(CC=C(C)C)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000005158937	522769350	/nfs/dbraw/zinc/76/93/50/522769350.db2.gz	ORXQGKIUCDPEAJ-YRNVUSSQSA-N	-2	3	354.402	4.217	50	30	endogenous,in-man	FIEAHL
CC(=O)[N-]C([N-]c1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	ZINC000002257396	204030226	/nfs/dbraw/zinc/03/02/26/204030226.db2.gz	UUEDZLFEACICJK-UHFFFAOYSA-N	-2	3	368.199	4.074	50	30		FIEAHL
C=CCc1cccc(C=Nn2c(-c3ccccc3C)n[n-]c2=S)c1[O-]	ZINC000001321891	519140389	/nfs/dbraw/zinc/14/03/89/519140389.db2.gz	GVUOLJVWPLYKCI-UDWIEESQSA-N	-2	3	350.447	4.232	50	30		FIEAHL
CCCCC(=O)[N-]C([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F	ZINC000003145721	519910594	/nfs/dbraw/zinc/91/05/94/519910594.db2.gz	FVENRVHVFZZNIS-UHFFFAOYSA-N	-2	3	360.273	4.365	50	30		FIEAHL
S=c1[n-]nc(NN=Cc2ccccc2OCc2ccccc2Cl)[n-]1	ZINC000035657501	526389231	/nfs/dbraw/zinc/38/92/31/526389231.db2.gz	OVORHOAHSLROKJ-NVMNQCDNSA-N	-2	3	359.842	4.146	50	30		FIEAHL
CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2[O-])cc1	ZINC000001473664	204009364	/nfs/dbraw/zinc/00/93/64/204009364.db2.gz	FDHREDWHQNDUKI-RGVLZGJSSA-N	-2	3	368.462	4.199	50	30		FIEAHL
CC(=O)[N-]C([N-]c1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	ZINC000002345523	204035556	/nfs/dbraw/zinc/03/55/56/204035556.db2.gz	WALUTKVGURTCKF-UHFFFAOYSA-N	-2	3	368.199	4.074	50	30		FIEAHL
CCC(=O)[N-]C([N-]c1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F	ZINC000002937660	206157241	/nfs/dbraw/zinc/15/72/41/206157241.db2.gz	IILAITWECJKYJP-UHFFFAOYSA-N	-2	3	366.664	4.238	50	30		FIEAHL
[O-]c1ccccc1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000100456603	570504258	/nfs/dbraw/zinc/50/42/58/570504258.db2.gz	GOIOELRBKMZABG-FRKPEAEDSA-N	-2	3	371.028	4.373	50	30		FIEAHL
CC[C@@H](C)c1ccc([O-])c(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1	ZINC000252623087	571288536	/nfs/dbraw/zinc/28/85/36/571288536.db2.gz	OJTCACJXAPKWJW-SNVBAGLBSA-N	-2	3	359.338	4.178	50	30		FIEAHL
[O-]c1ccc(Cl)cc1/N=C/c1cccc(I)c1[O-]	ZINC000003084997	571053733	/nfs/dbraw/zinc/05/37/33/571053733.db2.gz	OMHBEPKOZAIHHD-FRKPEAEDSA-N	-2	3	373.577	4.106	50	30		FIEAHL
O=S(=O)([O-])c1cccc2c(/N=C/c3cc(Cl)ccc3[O-])cccc21	ZINC000005009675	207070355	/nfs/dbraw/zinc/07/03/55/207070355.db2.gz	INASKSXQHVYRSY-VXLYETTFSA-N	-2	3	361.806	4.196	50	30		FIEAHL
CCc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1	ZINC000033922843	208100389	/nfs/dbraw/zinc/10/03/89/208100389.db2.gz	CFHRCCFDYQCNHW-CAOOACKPSA-N	-2	3	365.183	4.082	50	30		FIEAHL
CC[C@H](C)c1ccc([O-])c(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1	ZINC000252623086	570624649	/nfs/dbraw/zinc/62/46/49/570624649.db2.gz	OJTCACJXAPKWJW-JTQLQIEISA-N	-2	3	359.338	4.178	50	30		FIEAHL
CCc1ccc(-n2c([O-])c(C=Nc3ccc(F)cc3)c(=O)[n-]c2=S)cc1	ZINC000101583474	570821585	/nfs/dbraw/zinc/82/15/85/570821585.db2.gz	DYGXOUIBYYEWCR-SRZZPIQSSA-N	-2	3	369.421	4.053	50	30		FIEAHL
COc1cc(Cl)cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)c1[O-]	ZINC000006857961	207172395	/nfs/dbraw/zinc/17/23/95/207172395.db2.gz	OHNIDECNXRNZMZ-DJKKODMXSA-N	-2	3	374.853	4.166	50	30		FIEAHL
C=CCc1cccc(C=Nn2c(-c3cccc(C)c3)n[n-]c2=S)c1[O-]	ZINC000001478872	571277556	/nfs/dbraw/zinc/27/75/56/571277556.db2.gz	SPQGFYOTDIUATH-UDWIEESQSA-N	-2	3	350.447	4.232	50	30		FIEAHL
N#Cc1c([N-]C(=O)c2cc(-c3ccccc3[O-])on2)sc2c1CCCC2	ZINC000004881219	207058302	/nfs/dbraw/zinc/05/83/02/207058302.db2.gz	ZPLHMTVRUNWYFV-UHFFFAOYSA-N	-2	3	365.414	4.111	50	30		FIEAHL
CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c([O-])c1	ZINC000002356631	210393866	/nfs/dbraw/zinc/39/38/66/210393866.db2.gz	NKOSLKVHYDGYKN-DEDYPNTBSA-N	-2	3	373.526	4.422	50	30		FIEAHL
CCc1ccc([O-])c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1	ZINC000015134185	211123136	/nfs/dbraw/zinc/12/31/36/211123136.db2.gz	KZQORDYQRJQBDG-CAOOACKPSA-N	-2	3	365.183	4.082	50	30		FIEAHL
Cc1ccc([O-])c(/N=C/c2cc(C)cc(I)c2[O-])c1	ZINC000001433535	210353592	/nfs/dbraw/zinc/35/35/92/210353592.db2.gz	HJRGIGSOWOPHID-CAOOACKPSA-N	-2	3	367.186	4.070	50	30		FIEAHL
[O-]c1ccc(I)cc1/C=N/c1cc(Cl)ccc1[O-]	ZINC000001434349	210353578	/nfs/dbraw/zinc/35/35/78/210353578.db2.gz	GQVDOAXAMBDRTF-FRKPEAEDSA-N	-2	3	373.577	4.106	50	30		FIEAHL
Cc1ccc(/N=C/c2cc(C)cc(I)c2[O-])c([O-])c1	ZINC000001444778	210352777	/nfs/dbraw/zinc/35/27/77/210352777.db2.gz	HKILWHHAHJOXNH-CAOOACKPSA-N	-2	3	367.186	4.070	50	30		FIEAHL
CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[O-])cc1	ZINC000002351125	570519635	/nfs/dbraw/zinc/51/96/35/570519635.db2.gz	WTRXHZVUNGAFEX-UDWIEESQSA-N	-2	3	352.463	4.493	50	30		FIEAHL
CC[C@@H](C)c1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1	ZINC000003044496	570550306	/nfs/dbraw/zinc/55/03/06/570550306.db2.gz	OJTCACJXAPKWJW-SVXRXWARSA-N	-2	3	359.338	4.178	50	30		FIEAHL
[O-]c1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1ccccc1F	ZINC000002522425	571277652	/nfs/dbraw/zinc/27/76/52/571277652.db2.gz	OCKATSXEOUDLCA-SRZZPIQSSA-N	-2	3	364.405	4.488	50	30		FIEAHL
Cc1ccc2nc3[n-]c(NN=Cc4c([O-])ccc5ccccc54)nnc-3c2c1	ZINC000004596721	570597273	/nfs/dbraw/zinc/59/72/73/570597273.db2.gz	MRAHIBKKTBLALT-SSDVNMTOSA-N	-2	3	368.400	4.119	50	30		FIEAHL
CC[C@H](C)c1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1	ZINC000003044500	570550760	/nfs/dbraw/zinc/55/07/60/570550760.db2.gz	OJTCACJXAPKWJW-NTOSSWPYSA-N	-2	3	359.338	4.178	50	30		FIEAHL
S=c1[n-]nc(NN=Cc2ccccc2OCc2ccccc2Cl)[n-]1	ZINC000253470688	526388245	/nfs/dbraw/zinc/38/82/45/526388245.db2.gz	OVORHOAHSLROKJ-UHFFFAOYSA-N	-2	3	359.842	4.146	50	30		FIEAHL
CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(C)(C)C)ccc2[O-])c1[O-]	ZINC000004991133	570616664	/nfs/dbraw/zinc/61/66/64/570616664.db2.gz	UTIOAFFBBPBWLU-RGVLZGJSSA-N	-2	3	358.394	4.453	50	30		FIEAHL
CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c([O-])c1	ZINC000001473753	570501414	/nfs/dbraw/zinc/50/14/14/570501414.db2.gz	ATSJUPWBIADYLG-DEDYPNTBSA-N	-2	3	367.478	4.042	50	30		FIEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2ccccc2[O-])cc1	ZINC000101447975	570820399	/nfs/dbraw/zinc/82/03/99/570820399.db2.gz	JNCMWKMAZZCNJN-KGENOOAVSA-N	-2	3	366.442	4.252	50	30		FIEAHL
C=CCc1cccc(C=Nn2c(-c3ccc(C)cc3)n[n-]c2=S)c1[O-]	ZINC000001478074	519141398	/nfs/dbraw/zinc/14/13/98/519141398.db2.gz	DLSLPFJDNWPCJO-UDWIEESQSA-N	-2	3	350.447	4.232	50	30		FIEAHL
C=CCc1cccc(C=Nn2c(-c3ccccc3F)n[n-]c2=S)c1[O-]	ZINC000002522902	571277602	/nfs/dbraw/zinc/27/76/02/571277602.db2.gz	UUSTXMITEPWKEV-RGVLZGJSSA-N	-2	3	354.410	4.063	50	30		FIEAHL
N#Cc1c(=O)[n-]c(-c2cc(Br)ccc2[O-])cc1-c1ccccc1	ZINC000001017885	219353602	/nfs/dbraw/zinc/35/36/02/219353602.db2.gz	SVSYJTYGPLVUOZ-UHFFFAOYSA-N	-2	3	367.202	4.461	50	30	in-vivo	FIEAHL