smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cc(S(=O)(=O)[N-]C/C([O-])=N/C2CCCCC2)c(=O)n(C)c1=O	ZINC000329476564	484248771	/nfs/dbraw/zinc/24/87/71/484248771.db2.gz	PLQZFZVQMBTKPO-UHFFFAOYSA-N	-2	1	358.420	-0.349	20	30		FBEDML
CCCNC(=O)CN1CCC(/N=C(/[O-])c2cnc([O-])n(C)c2=O)CC1	ZINC000331250275	483986949	/nfs/dbraw/zinc/98/69/49/483986949.db2.gz	SDQQSZPCDJQSJZ-UHFFFAOYSA-N	-2	1	351.407	-0.219	20	30		FBEDML
N#CCCn1ccc(=NC([O-])=CC=C(O)Nc2ccc3[n-]c(=O)nc-3[nH]2)[nH]1	ZINC000429407652	485355900	/nfs/dbraw/zinc/35/59/00/485355900.db2.gz	ZJDDAUUACOEWIJ-UHFFFAOYSA-N	-2	1	368.357	-0.025	20	30		FBEDML
CC(C)(C)NS(=O)(=O)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000735623274	598606876	/nfs/dbraw/zinc/60/68/76/598606876.db2.gz	KUOHGJAXDJPGNA-UHFFFAOYSA-N	-2	1	353.368	-0.882	20	30		FBEDML
COC(=O)CN(CC#N)C(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1	ZINC000737604312	600406406	/nfs/dbraw/zinc/40/64/06/600406406.db2.gz	JBTXQQPYAZUNMF-UHFFFAOYSA-N	-2	1	372.337	-0.069	20	30		FBEDML
N#Cc1[n-]c(NC(=O)CNC(=O)c2ccc(O)cc2)nc1-c1nn[n-]n1	ZINC000737706001	598472140	/nfs/dbraw/zinc/47/21/40/598472140.db2.gz	SMEUFTAWRLYFMK-UHFFFAOYSA-N	-2	1	353.302	-0.464	20	30		FBEDML
N#Cc1[n-]c(NC(=O)CNC(=O)c2ccc(C#N)cc2)nc1-c1nn[n-]n1	ZINC000737710247	598402114	/nfs/dbraw/zinc/40/21/14/598402114.db2.gz	SIROPXAKHHZMMP-UHFFFAOYSA-N	-2	1	362.313	-0.298	20	30		FBEDML
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(CC#N)CC(=O)[O-])c(F)c1	ZINC000738164287	600764372	/nfs/dbraw/zinc/76/43/72/600764372.db2.gz	RUGAXAGCQGCBSW-UHFFFAOYSA-N	-2	1	365.364	-0.204	20	30		FBEDML
C#CCNC(=O)CN1CCN(C(=O)c2ccc(NC(=O)[O-])cc2[O-])CC1	ZINC000738462956	602859819	/nfs/dbraw/zinc/85/98/19/602859819.db2.gz	HDUICJLXLXHVQA-UHFFFAOYSA-N	-2	1	360.370	-0.011	20	30		FBEDML
O=C([O-])Cn1cc(C=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)nn1	ZINC000768484021	660756641	/nfs/dbraw/zinc/75/66/41/660756641.db2.gz	RYHAHMSVIBSKDE-UHFFFAOYSA-N	-2	1	368.331	-0.276	20	30		FBEDML
O=C([O-])Cn1cc(C=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])nn1	ZINC000768485669	660756795	/nfs/dbraw/zinc/75/67/95/660756795.db2.gz	UTSDGHQBRFFDPP-UHFFFAOYSA-N	-2	1	354.304	-0.417	20	30		FBEDML
CC(C)(C)NS(=O)(=O)c1ccc([N-]N=C2C(=O)[N-]C(=O)NC2=O)nc1	ZINC000814218511	661023982	/nfs/dbraw/zinc/02/39/82/661023982.db2.gz	WJVQPHAPLDYLAQ-UHFFFAOYSA-N	-2	1	368.375	-0.708	20	30		FBEDML
O=C(NC1CC1)c1cc(F)c([N-]N=C2C(=O)[N-]C(=O)NC2=O)c(F)c1	ZINC000814223316	661023909	/nfs/dbraw/zinc/02/39/09/661023909.db2.gz	FZYQOCKCLDFQLE-UHFFFAOYSA-N	-2	1	351.269	-0.009	20	30		FBEDML
N#Cc1[n-]c(NC(=O)[C@H]2CC(=O)N(c3cn[nH]c3)C2)nc1-c1nn[n-]n1	ZINC000822814848	606378883	/nfs/dbraw/zinc/37/88/83/606378883.db2.gz	KFLFSSXYWORMNA-LURJTMIESA-N	-2	1	353.306	-0.824	20	30		FBEDML
N#Cc1[n-]c(NC(=O)[C@@H]2CC(=O)N(c3cn[nH]c3)C2)nc1-c1nn[n-]n1	ZINC000822814863	606378816	/nfs/dbraw/zinc/37/88/16/606378816.db2.gz	KFLFSSXYWORMNA-ZCFIWIBFSA-N	-2	1	353.306	-0.824	20	30		FBEDML
CC(=N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cn(CC(=O)[O-])nn1	ZINC000825804646	604786789	/nfs/dbraw/zinc/78/67/89/604786789.db2.gz	QVYOEWSIKNGNQA-UHFFFAOYSA-N	-2	1	368.331	-0.027	20	30		FBEDML
CNC(=O)c1cccc(OCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1	ZINC000826073347	608011789	/nfs/dbraw/zinc/01/17/89/608011789.db2.gz	OXQYEPGILJBHNU-UHFFFAOYSA-N	-2	1	367.329	-0.161	20	30		FBEDML
Cc1c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cccc1S(N)(=O)=O	ZINC000826234631	607835921	/nfs/dbraw/zinc/83/59/21/607835921.db2.gz	HDXFEPDUKNBSHZ-UHFFFAOYSA-N	-2	1	373.358	-0.330	20	30		FBEDML
N#Cc1[n-]c(NC(=O)c2cncc(N3CCOCC3)c2)nc1-c1nn[n-]n1	ZINC000826382574	607961201	/nfs/dbraw/zinc/96/12/01/607961201.db2.gz	KLQVHQUGETZVOP-UHFFFAOYSA-N	-2	1	366.345	-0.055	20	30		FBEDML
N#Cc1[n-]c(NC(=O)c2cnc3c(c2)NC(=O)CO3)nc1-c1nn[n-]n1	ZINC000826382849	608200373	/nfs/dbraw/zinc/20/03/73/608200373.db2.gz	XTEKMMQIVAKERU-UHFFFAOYSA-N	-2	1	352.274	-0.560	20	30		FBEDML
C#CCN(CC(=O)[O-])S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000849219127	661271188	/nfs/dbraw/zinc/27/11/88/661271188.db2.gz	IZUADVOTJRZCRW-UHFFFAOYSA-N	-2	1	364.376	-0.094	20	30		FBEDML
N=C(c1nonc1N)N([O-])C(=O)COc1ccc(OCC(=O)[O-])cc1	ZINC001183903064	840467646	/nfs/dbraw/zinc/46/76/46/840467646.db2.gz	LFMGSNOURYYXLQ-UHFFFAOYSA-N	-2	1	351.275	-0.263	20	30		FBEDML
N=C(c1nonc1N)N([O-])C(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	ZINC001189913821	840703695	/nfs/dbraw/zinc/70/36/95/840703695.db2.gz	CGHAKXKXGGCNIZ-UHFFFAOYSA-N	-3	1	371.287	-0.546	20	30		FBEDML
O=C1[N-]C(=O)C(=N[N-]c2nc(Br)cn3ccnc23)C(=O)N1	ZINC001324162436	849003424	/nfs/dbraw/zinc/00/34/24/849003424.db2.gz	HEWOLOANTBYIFK-UHFFFAOYSA-N	-2	1	352.108	-0.374	20	30		FBEDML
N#Cc1ccc(S(=O)(=O)[N-][C@H](CCC(=O)[O-])CN2CCOCC2)o1	ZINC001332255083	850190131	/nfs/dbraw/zinc/19/01/31/850190131.db2.gz	JKPQVRYSAXGLSC-LLVKDONJSA-N	-2	1	357.388	-0.005	20	30		FBEDML
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(=O)[O-])CN2CCOCC2)o1	ZINC001332255091	850190110	/nfs/dbraw/zinc/19/01/10/850190110.db2.gz	JKPQVRYSAXGLSC-NSHDSACASA-N	-2	1	357.388	-0.005	20	30		FBEDML