smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cc([C@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C(=O)[O-])cn1	ZINC000548537622	490500591	/nfs/dbraw/zinc/50/05/91/490500591.db2.gz	FENIPKMMWINGDH-NSHDSACASA-N	-2	0	356.310	0.674	10	30		FCEERL
N#Cc1cccc(CS(=O)(=O)[N-]C(=O)C2(CC(=O)[O-])CCOCC2)c1	ZINC000863954407	672164808	/nfs/dbraw/zinc/16/48/08/672164808.db2.gz	XQFSOYZAGGHZDN-UHFFFAOYSA-N	-2	0	366.395	0.776	10	30		FCEERL
N#Cc1ccc(S(=O)(=O)[N-]C(=O)C2(CC(=O)[O-])CCOCC2)cc1	ZINC000863953259	672164243	/nfs/dbraw/zinc/16/42/43/672164243.db2.gz	QOBFTTLFMKLIIQ-UHFFFAOYSA-N	-2	0	352.368	0.635	10	30		FCEERL
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](C[C@H]2CCOC2)C(=O)[O-])c(F)c1	ZINC000548534224	490499276	/nfs/dbraw/zinc/49/92/76/490499276.db2.gz	KVXHYYUEXIWJBQ-PRHODGIISA-N	-2	0	360.338	0.995	10	30		FCEERL
N#Cc1ccc(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])cc1C(F)(F)F	ZINC000863953476	672164176	/nfs/dbraw/zinc/16/41/76/672164176.db2.gz	WBZXXDTXHJUWSW-UHFFFAOYSA-N	-2	0	366.273	0.483	10	30		FCEERL
Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1N=Nc1cccc(C(=O)[O-])c1	ZINC000053994290	205196462	/nfs/dbraw/zinc/19/64/62/205196462.db2.gz	YGBJTIWEGABAET-JJAGWCGDSA-N	-2	0	364.383	0.558	10	30		FCEERL
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	ZINC000863960420	672168059	/nfs/dbraw/zinc/16/80/59/672168059.db2.gz	PAUDTLGPXBXDFK-UHFFFAOYSA-N	-2	0	366.273	0.483	10	30		FCEERL
N#Cc1ccc(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])c(C(F)(F)F)c1	ZINC000863954368	672164842	/nfs/dbraw/zinc/16/48/42/672164842.db2.gz	XAYJWFHMOPPIRU-UHFFFAOYSA-N	-2	0	366.273	0.483	10	30		FCEERL
Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000053994288	208451399	/nfs/dbraw/zinc/45/13/99/208451399.db2.gz	QONOASGHLGNAHD-JJAGWCGDSA-N	-2	0	364.383	0.558	10	30		FCEERL
N#Cc1cc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C2)ccc1F	ZINC000275142596	488765962	/nfs/dbraw/zinc/76/59/62/488765962.db2.gz	QMTGGXKYZOIDRN-GHMZBOCLSA-N	-2	0	356.331	0.493	10	30		FCEERL
N#Cc1cn(C2CN(C(=O)c3cc(F)c(F)c([O-])c3F)C2)c(=O)[n-]c1=O	ZINC001637514368	1282600265	/nfs/dbraw/zinc/60/02/65/1282600265.db2.gz	SOJRJMMIDRQZMR-UHFFFAOYSA-N	-2	0	366.255	0.641	10	30		FCEERL
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CC(=O)[O-])CCOCC2)CCCC1	ZINC000863957671	672166583	/nfs/dbraw/zinc/16/65/83/672166583.db2.gz	DHUDNJXYQMJLGG-UHFFFAOYSA-N	-2	0	358.416	0.788	10	30		FCEERL
COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(=O)[O-])C1	ZINC000863958786	672167148	/nfs/dbraw/zinc/16/71/48/672167148.db2.gz	KINDBTMUHBHBRN-MNOVXSKESA-N	-2	0	352.368	0.873	10	30		FCEERL
O=S(=O)([O-])c1cc2cc3cccc(O)c3cc2c(O)c1S(=O)(=O)[O-]	ZINC000060047790	488287583	/nfs/dbraw/zinc/28/75/83/488287583.db2.gz	BZRLAZPWICGOFW-JTQLQIEISA-N	-2	0	370.360	0.494	10	30		FCEERL
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](C[C@H]2CCOC2)C(=O)[O-])c(F)c1	ZINC000548534219	490499487	/nfs/dbraw/zinc/49/94/87/490499487.db2.gz	KVXHYYUEXIWJBQ-PELKAZGASA-N	-2	0	360.338	0.995	10	30		FCEERL
C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1CC(=O)C(=O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]	ZINC000004102253	560196661	/nfs/dbraw/zinc/19/66/61/560196661.db2.gz	NAOFYNMJUGRAFS-UWSJOQIXSA-N	-2	0	362.378	0.755	10	30	in-vitro	FCEERL
CC#CCS(=O)(=O)[N-]C(=O)c1ccc(C[N-]C(=O)C(F)(F)F)o1	ZINC000860720868	671910702	/nfs/dbraw/zinc/91/07/02/671910702.db2.gz	QCTDHXKQQZEBRC-UHFFFAOYSA-N	-2	0	352.290	0.541	10	30		FCEERL
CC(C)(COP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCS	ZINC000012495127	207383203	/nfs/dbraw/zinc/38/32/03/207383203.db2.gz	JDMUPRLRUUMCTL-SECBINFHSA-N	-2	0	358.353	0.716	10	30	endogenous,in-man	FCEERL
N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)C1(CC(=O)[O-])CCOCC1	ZINC000863953302	672164241	/nfs/dbraw/zinc/16/42/41/672164241.db2.gz	RYMVNGHCZQZQLB-UHFFFAOYSA-N	-2	0	366.395	0.776	10	30		FCEERL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)C1(CC(=O)[O-])CCOCC1	ZINC000863955618	672165669	/nfs/dbraw/zinc/16/56/69/672165669.db2.gz	SAEBZROSSHQBRA-UHFFFAOYSA-N	-2	0	366.395	0.943	10	30		FCEERL
N#CCCCS(=O)(=O)[N-]C(=O)c1ccc(C[N-]C(=O)C(F)(F)F)o1	ZINC001351511469	866888712	/nfs/dbraw/zinc/88/87/12/866888712.db2.gz	OJMMQVQEQRMNBC-UHFFFAOYSA-N	-2	0	367.305	0.821	10	30		FCEERL
N#Cc1cc(S(=O)(=O)N2CC[C@](CC(=O)[O-])(C(=O)[O-])C2)ccc1F	ZINC000275082359	211959634	/nfs/dbraw/zinc/95/96/34/211959634.db2.gz	IWOAVTQMAWKOLZ-CQSZACIVSA-N	-2	0	356.331	0.637	10	30		FCEERL
C=C(C)CS(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000849231518	671323467	/nfs/dbraw/zinc/32/34/67/671323467.db2.gz	FREUYEBVSJRYKD-IUCAKERBSA-N	-2	0	358.338	0.488	10	30		FCEERL
N#CCCS(=O)(=O)[N-]C(=O)c1ccc(C[N-]C(=O)C(F)(F)F)o1	ZINC000860752321	671913343	/nfs/dbraw/zinc/91/33/43/671913343.db2.gz	LQMOLDDNFFXDEO-UHFFFAOYSA-N	-2	0	353.278	0.431	10	30		FCEERL
N#Cc1cn(CCNC(=O)c2ccc3oc(=S)[n-]c3c2)c(=O)[n-]c1=O	ZINC001585296713	1282220811	/nfs/dbraw/zinc/22/08/11/1282220811.db2.gz	XLEHBWSTVSCCFU-UHFFFAOYSA-N	-2	0	357.351	0.680	10	30		FCEERL
N#Cc1cn(CCNC(=O)c2cc(F)c([O-])c(Cl)c2)c(=O)[n-]c1=O	ZINC001301213051	866254769	/nfs/dbraw/zinc/25/47/69/866254769.db2.gz	LLCBPZGFWSXNDG-UHFFFAOYSA-N	-2	0	352.709	0.749	10	30		FCEERL
C=C(C)CS(=O)(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000849231519	671323346	/nfs/dbraw/zinc/32/33/46/671323346.db2.gz	FREUYEBVSJRYKD-RKDXNWHRSA-N	-2	0	358.338	0.488	10	30		FCEERL
N#Cc1cn(C2CN(C(=O)c3ccc4[n-]c(=S)oc4c3)C2)c(=O)[n-]c1=O	ZINC001648028622	1291097136	/nfs/dbraw/zinc/09/71/36/1291097136.db2.gz	HZWOEQVDQFRTNK-UHFFFAOYSA-N	-2	0	369.362	0.948	10	30		FCEERL
N#Cc1cc(F)c(S(=O)(=O)[N-]CC2(C(=O)[O-])CCOCC2)c(F)c1	ZINC000274953867	488747681	/nfs/dbraw/zinc/74/76/81/488747681.db2.gz	IIGKKNOHKFBYLK-UHFFFAOYSA-N	-2	0	360.338	0.996	10	30		FCEERL
N#Cc1c(F)cccc1S(=O)(=O)[N-]C(=O)C1(CC(=O)[O-])CCOCC1	ZINC000863959378	672167395	/nfs/dbraw/zinc/16/73/95/672167395.db2.gz	BWZUBZDYMHDTDK-UHFFFAOYSA-N	-2	0	370.358	0.774	10	30		FCEERL
N#Cc1cc(S(=O)(=O)N2CC[C@@](CC(=O)[O-])(C(=O)[O-])C2)ccc1F	ZINC000275082358	488759947	/nfs/dbraw/zinc/75/99/47/488759947.db2.gz	IWOAVTQMAWKOLZ-AWEZNQCLSA-N	-2	0	356.331	0.637	10	30		FCEERL
C#CCCS(=O)(=O)[N-]C(=O)c1ccc(C[N-]C(=O)C(F)(F)F)o1	ZINC000860722002	671910721	/nfs/dbraw/zinc/91/07/21/671910721.db2.gz	QBHAVYREWMFLFB-UHFFFAOYSA-N	-2	0	352.290	0.541	10	30		FCEERL
C#CCN(CC(=O)[N-]O[C@@H]1CCCCO1)CC(=O)[N-]O[C@@H]1CCCCO1	ZINC000874261953	1210302374	/nfs/dbraw/zinc/30/23/74/1210302374.db2.gz	DPHHFWSRWUQNET-IAGOWNOFSA-N	-2	0	369.418	0.070	10	30		FCEERL
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1	ZINC000560493163	491542232	/nfs/dbraw/zinc/54/22/32/491542232.db2.gz	XGTJOZTXYKDXGD-VIFPVBQESA-N	-2	0	365.404	0.927	10	30		FCEERL
O=C([O-])CCNC(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1	ZINC000263590312	534493370	/nfs/dbraw/zinc/49/33/70/534493370.db2.gz	KONZVQJABTUMFX-UHFFFAOYSA-N	-2	0	357.322	0.809	10	30		FCEERL
N#Cc1ccc(CS(=O)(=O)[N-]C(=O)C2(CC(=O)[O-])CCOCC2)cc1	ZINC000863953008	672164216	/nfs/dbraw/zinc/16/42/16/672164216.db2.gz	MEAGZMIKRZFLEV-UHFFFAOYSA-N	-2	0	366.395	0.776	10	30		FCEERL
N#Cc1cccc(S(=O)(=O)[N-]C(=O)C2(CC(=O)[O-])CCOCC2)c1	ZINC000863953724	672164537	/nfs/dbraw/zinc/16/45/37/672164537.db2.gz	WMOYWGQTKJPITE-UHFFFAOYSA-N	-2	0	352.368	0.635	10	30		FCEERL
CC1(C)OC(=O)C(N=Nc2ccc(S(=O)(=O)[O-])cc2C(=O)[O-])C(=O)O1	ZINC000067351062	221253425	/nfs/dbraw/zinc/25/34/25/221253425.db2.gz	CZAPCCBXJSIKTE-UHFFFAOYSA-N	-2	0	372.311	0.236	10	30		FCEERL
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](C[C@@H]2CCOC2)C(=O)[O-])c(F)c1	ZINC000548534226	490499577	/nfs/dbraw/zinc/49/95/77/490499577.db2.gz	KVXHYYUEXIWJBQ-UFBFGSQYSA-N	-2	0	360.338	0.995	10	30		FCEERL
Cn1cc([C@@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C(=O)[O-])cn1	ZINC000548537621	490500490	/nfs/dbraw/zinc/50/04/90/490500490.db2.gz	FENIPKMMWINGDH-LLVKDONJSA-N	-2	0	356.310	0.674	10	30		FCEERL
C#CCN(CC(=O)[N-]O[C@H]1CCCCO1)CC(=O)[N-]O[C@H]1CCCCO1	ZINC000874261954	1210302220	/nfs/dbraw/zinc/30/22/20/1210302220.db2.gz	DPHHFWSRWUQNET-IRXDYDNUSA-N	-2	0	369.418	0.070	10	30		FCEERL
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](C[C@@H]2CCOC2)C(=O)[O-])c(F)c1	ZINC000548534225	490499557	/nfs/dbraw/zinc/49/95/57/490499557.db2.gz	KVXHYYUEXIWJBQ-QPUJVOFHSA-N	-2	0	360.338	0.995	10	30		FCEERL
C#CCN(CC(=O)[N-]O[C@@H]1CCCCO1)CC(=O)[N-]O[C@H]1CCCCO1	ZINC000874261952	1210302619	/nfs/dbraw/zinc/30/26/19/1210302619.db2.gz	DPHHFWSRWUQNET-CALCHBBNSA-N	-2	0	369.418	0.070	10	30		FCEERL
N#Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])c1	ZINC000321271210	488900815	/nfs/dbraw/zinc/90/08/15/488900815.db2.gz	MNLAMPSMDSIIOI-NSHDSACASA-N	-2	0	354.775	0.909	10	30		FCEERL
N#Cc1cc(S(=O)(=O)N2CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C2)ccc1F	ZINC000275142605	488765949	/nfs/dbraw/zinc/76/59/49/488765949.db2.gz	QMTGGXKYZOIDRN-WDEREUQCSA-N	-2	0	356.331	0.493	10	30		FCEERL
N#Cc1cc(S(=O)(=O)N2CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C2)ccc1F	ZINC000275142602	488766059	/nfs/dbraw/zinc/76/60/59/488766059.db2.gz	QMTGGXKYZOIDRN-QWRGUYRKSA-N	-2	0	356.331	0.493	10	30		FCEERL
C=C(C)CS(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000849231517	671323402	/nfs/dbraw/zinc/32/34/02/671323402.db2.gz	FREUYEBVSJRYKD-DTWKUNHWSA-N	-2	0	358.338	0.488	10	30		FCEERL
C=C(C)CS(=O)(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000849231516	671323576	/nfs/dbraw/zinc/32/35/76/671323576.db2.gz	FREUYEBVSJRYKD-BDAKNGLRSA-N	-2	0	358.338	0.488	10	30		FCEERL
C=CCn1c(=O)c2ccc(C(=O)NCCc3nc(=O)o[n-]3)cc2[n-]c1=S	ZINC000790079947	1201051659	/nfs/dbraw/zinc/05/16/59/1201051659.db2.gz	QQFVCWWJLRVGBW-UHFFFAOYSA-N	-2	0	373.394	0.520	10	30		FCEERL
O=S(=O)([O-])c1cc2cc3cccc(O)c3cc2c(O)c1S(=O)(=O)[O-]	ZINC000100051522	222232492	/nfs/dbraw/zinc/23/24/92/222232492.db2.gz	BZRLAZPWICGOFW-SNVBAGLBSA-N	-2	0	370.360	0.494	10	30		FCEERL
N#Cc1ccc(Cl)c(S(=O)(=O)N[C@H](Cc2c[nH]cn2)C(=O)[O-])c1	ZINC000321271208	488901038	/nfs/dbraw/zinc/90/10/38/488901038.db2.gz	MNLAMPSMDSIIOI-LLVKDONJSA-N	-2	0	354.775	0.909	10	30		FCEERL
N#Cc1cc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C2)ccc1F	ZINC000275142599	488766113	/nfs/dbraw/zinc/76/61/13/488766113.db2.gz	QMTGGXKYZOIDRN-MNOVXSKESA-N	-2	0	356.331	0.493	10	30		FCEERL
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1	ZINC000560493162	491542226	/nfs/dbraw/zinc/54/22/26/491542226.db2.gz	XGTJOZTXYKDXGD-SECBINFHSA-N	-2	0	365.404	0.927	10	30		FCEERL