smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](CN2CCOCC2)C(=O)[O-])c(F)c1	ZINC000275059776	530110362	/nfs/dbraw/zinc/11/03/62/530110362.db2.gz	YOSJOWUPRQDOFC-GFCCVEGCSA-N	-2	0	375.353	-0.100	20	30		GBEDRL
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](CN2CCOCC2)C(=O)[O-])c(F)c1	ZINC000275059778	530110525	/nfs/dbraw/zinc/11/05/25/530110525.db2.gz	YOSJOWUPRQDOFC-LBPRGKRZSA-N	-2	0	375.353	-0.100	20	30		GBEDRL
N#Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCOC(=O)[C@H]3CNC(=O)C3)c2=O)cc1	ZINC000739101176	600130913	/nfs/dbraw/zinc/13/09/13/600130913.db2.gz	CLUCNYXOLNZVMQ-LLVKDONJSA-N	-2	0	384.348	-0.043	20	30		GBEDRL
N#Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCOC(=O)[C@@H]3CNC(=O)C3)c2=O)cc1	ZINC000739101179	600130753	/nfs/dbraw/zinc/13/07/53/600130753.db2.gz	CLUCNYXOLNZVMQ-NSHDSACASA-N	-2	0	384.348	-0.043	20	30		GBEDRL
COCCNC(=O)C(C#N)=C([O-])c1nnn(C2CCN(C(=O)[O-])CC2)c1C	ZINC000739832269	602212272	/nfs/dbraw/zinc/21/22/72/602212272.db2.gz	RLDUDUWAMLUQLS-GFCCVEGCSA-N	-2	0	378.389	-0.014	20	30		GBEDRL
COCCNC(=O)C(C#N)=C([O-])c1nnn(C2CCN(C(=O)[O-])CC2)c1C	ZINC000739832277	602212364	/nfs/dbraw/zinc/21/23/64/602212364.db2.gz	RLDUDUWAMLUQLS-LBPRGKRZSA-N	-2	0	378.389	-0.014	20	30		GBEDRL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)CN1CCN(C(=O)[O-])CC1=O	ZINC000740107194	603146920	/nfs/dbraw/zinc/14/69/20/603146920.db2.gz	XOCQMQMTSHAEGO-UHFFFAOYSA-N	-2	0	380.382	-0.506	20	30		GBEDRL
Cc1csc(C(C#N)=C([O-])COC(=O)CN2CCN(C(=O)[O-])CC2=O)n1	ZINC000740204112	603106560	/nfs/dbraw/zinc/10/65/60/603106560.db2.gz	KFQIHMIYYHBNQS-JTQLQIEISA-N	-2	0	380.382	-0.007	20	30		GBEDRL
Cc1csc(C(C#N)=C([O-])COC(=O)CN2CCN(C(=O)[O-])CC2=O)n1	ZINC000740204113	603106539	/nfs/dbraw/zinc/10/65/39/603106539.db2.gz	KFQIHMIYYHBNQS-SNVBAGLBSA-N	-2	0	380.382	-0.007	20	30		GBEDRL
N#Cc1ccc(CS(=O)(=O)[N-]C(=O)CN2CCN(C(=O)[O-])CC2=O)cc1	ZINC000740315049	603143666	/nfs/dbraw/zinc/14/36/66/603143666.db2.gz	KMFQOAXPPSROOZ-UHFFFAOYSA-N	-2	0	380.382	-0.674	20	30		GBEDRL
N#Cc1cccc(CS(=O)(=O)[N-]C(=O)CN2CCN(C(=O)[O-])CC2=O)c1	ZINC000740320569	603145359	/nfs/dbraw/zinc/14/53/59/603145359.db2.gz	UPWFBTKPPFUABT-UHFFFAOYSA-N	-2	0	380.382	-0.674	20	30		GBEDRL
N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)CN1CCN(C(=O)[O-])CC1=O	ZINC000740322866	603144198	/nfs/dbraw/zinc/14/41/98/603144198.db2.gz	FEFDDTQELDBKAE-UHFFFAOYSA-N	-2	0	380.382	-0.674	20	30		GBEDRL
Cn1cc(S(=O)(=O)[N-]N=Cc2cc(Cl)cc(F)c2[O-])c(=O)n(C)c1=O	ZINC000768367453	637763093	/nfs/dbraw/zinc/76/30/93/637763093.db2.gz	RIHWBUDNGCXUFW-UHFFFAOYSA-N	-2	0	390.780	-0.106	20	30		GBEDRL
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(C(=O)[O-])cc1	ZINC000771892157	604984372	/nfs/dbraw/zinc/98/43/72/604984372.db2.gz	YMEZYSDHFRZDRY-UHFFFAOYSA-N	-2	0	380.382	-0.515	20	30		GBEDRL
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cc(C(=O)[O-])cs1	ZINC000814883350	637966104	/nfs/dbraw/zinc/96/61/04/637966104.db2.gz	KKOPIYPHYZDAPJ-UHFFFAOYSA-N	-2	0	386.411	-0.454	20	30		GBEDRL
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1csc(C(=O)[O-])c1	ZINC000814883757	637966454	/nfs/dbraw/zinc/96/64/54/637966454.db2.gz	ZMSBDSOFXRDMCQ-UHFFFAOYSA-N	-2	0	386.411	-0.454	20	30		GBEDRL
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H]1CCCCN1C(=O)[O-]	ZINC000823534578	605468329	/nfs/dbraw/zinc/46/83/29/605468329.db2.gz	YTRFBIGTOXVRBA-JTQLQIEISA-N	-2	0	387.418	-0.729	20	30		GBEDRL
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@H]1CCCCN1C(=O)[O-]	ZINC000823534580	605468400	/nfs/dbraw/zinc/46/84/00/605468400.db2.gz	YTRFBIGTOXVRBA-SNVBAGLBSA-N	-2	0	387.418	-0.729	20	30		GBEDRL
CC(C[C@@H]1CCCN1C(=O)[O-])=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000824759246	605468498	/nfs/dbraw/zinc/46/84/98/605468498.db2.gz	JXFVJLHPFWVHGA-JTQLQIEISA-N	-2	0	387.418	-0.729	20	30		GBEDRL
CC(C[C@H]1CCCN1C(=O)[O-])=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000824759247	605468088	/nfs/dbraw/zinc/46/80/88/605468088.db2.gz	JXFVJLHPFWVHGA-SNVBAGLBSA-N	-2	0	387.418	-0.729	20	30		GBEDRL
N#Cc1cc(F)c(S(=O)(=O)[N-]CC(=O)N2CCN(C(=O)[O-])CC2)c(F)c1	ZINC000831113674	603915268	/nfs/dbraw/zinc/91/52/68/603915268.db2.gz	FNOCKOHNAKZDGX-UHFFFAOYSA-N	-2	0	388.352	-0.063	20	30		GBEDRL
N#Cc1ccc(S(=O)(=O)[N-]c2nc(N3CCN(C(=O)[O-])CC3)n[nH]2)cn1	ZINC000831141408	603632369	/nfs/dbraw/zinc/63/23/69/603632369.db2.gz	HVUUXAUYAVHJBN-UHFFFAOYSA-N	-2	0	378.374	-0.328	20	30		GBEDRL
Cn1cc(S(=O)(=O)[N-]N=C2CCCCC[C@H]2NC(=O)[O-])c(=O)n(C)c1=O	ZINC000833951574	606079610	/nfs/dbraw/zinc/07/96/10/606079610.db2.gz	XDNZURXQURLLJP-SECBINFHSA-N	-2	0	387.418	-0.681	20	30		GBEDRL
Cn1cc(S(=O)(=O)[N-]N=C2CCCCC[C@@H]2NC(=O)[O-])c(=O)n(C)c1=O	ZINC000833951580	606079788	/nfs/dbraw/zinc/07/97/88/606079788.db2.gz	XDNZURXQURLLJP-VIFPVBQESA-N	-2	0	387.418	-0.681	20	30		GBEDRL
CN(CCC#N)S(=O)(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000849232488	638126456	/nfs/dbraw/zinc/12/64/56/638126456.db2.gz	NRAHWVZLEOLVFH-BDAKNGLRSA-N	-2	0	386.352	-0.327	20	30		GBEDRL
CN(CCC#N)S(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000849232489	638126589	/nfs/dbraw/zinc/12/65/89/638126589.db2.gz	NRAHWVZLEOLVFH-DTWKUNHWSA-N	-2	0	386.352	-0.327	20	30		GBEDRL
CN(CCC#N)S(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000849232490	638126554	/nfs/dbraw/zinc/12/65/54/638126554.db2.gz	NRAHWVZLEOLVFH-IUCAKERBSA-N	-2	0	386.352	-0.327	20	30		GBEDRL
CN(CCC#N)S(=O)(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000849232491	638126463	/nfs/dbraw/zinc/12/64/63/638126463.db2.gz	NRAHWVZLEOLVFH-RKDXNWHRSA-N	-2	0	386.352	-0.327	20	30		GBEDRL
C=CCN1C(=O)COCC12CN(C(=O)c1cc(S(=O)(=O)[O-])ccc1O)C2	ZINC001272070616	1073928285	/nfs/dbraw/zinc/92/82/85/1073928285.db2.gz	NURQCCDWTFEYBG-UHFFFAOYSA-N	-2	0	382.394	-0.122	20	30		GBEDRL
C#CCN1C(=O)COCC12CN(C(=O)c1cc(S(=O)(=O)[O-])ccc1O)C2	ZINC001272070906	1073928413	/nfs/dbraw/zinc/92/84/13/1073928413.db2.gz	UJQGFOWFFVBRSG-UHFFFAOYSA-N	-2	0	380.378	-0.675	20	30		GBEDRL
C#CCN1CC2(CN(C(=O)c3cc(S(=O)(=O)[O-])ccc3O)C2)OCC1=O	ZINC001272071101	1073928572	/nfs/dbraw/zinc/92/85/72/1073928572.db2.gz	YVSOMTFCLBHXNZ-UHFFFAOYSA-N	-2	0	380.378	-0.675	20	30		GBEDRL
C[C@H](C(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-])n1cnc(C#N)n1	ZINC001588546623	958999958	/nfs/dbraw/zinc/99/99/58/958999958.db2.gz	CCCKNGIHXHEZGJ-KHQFGBGNSA-N	-2	0	388.306	-0.167	20	30		GBEDRL
C[C@H](C(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-])n1cnc(C#N)n1	ZINC001588546627	958999199	/nfs/dbraw/zinc/99/91/99/958999199.db2.gz	CCCKNGIHXHEZGJ-MRTMQBJTSA-N	-2	0	388.306	-0.167	20	30		GBEDRL
C[C@H](C(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-])n1cnc(C#N)n1	ZINC001588546628	958999559	/nfs/dbraw/zinc/99/95/59/958999559.db2.gz	CCCKNGIHXHEZGJ-NQMVMOMDSA-N	-2	0	388.306	-0.167	20	30		GBEDRL
C[C@H](C(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-])n1cnc(C#N)n1	ZINC001588546629	959000003	/nfs/dbraw/zinc/00/00/03/959000003.db2.gz	CCCKNGIHXHEZGJ-WEDXCCLWSA-N	-2	0	388.306	-0.167	20	30		GBEDRL
C=CCn1c(=O)c2ccc(C(=O)NCC(=O)NCC(=O)[O-])cc2[n-]c1=S	ZINC001588891465	984488291	/nfs/dbraw/zinc/48/82/91/984488291.db2.gz	LFTNTBFLQUXKOI-UHFFFAOYSA-N	-2	0	376.394	-0.198	20	30		GBEDRL
CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)NCCn1cc(C#N)c(=O)[n-]c1=O	ZINC001630030390	1070852273	/nfs/dbraw/zinc/85/22/73/1070852273.db2.gz	FYUSGPPBXDCIOC-VIFPVBQESA-N	-2	0	375.307	-0.360	20	30		GBEDRL
Cn1c(=O)[n-]c(NCCNS(=O)(=O)c2ccc(F)cc2F)c(C#N)c1=O	ZINC001655404912	1071593722	/nfs/dbraw/zinc/59/37/22/1071593722.db2.gz	TUSJONQSSJXNGZ-UHFFFAOYSA-N	-2	0	385.352	-0.386	20	30		GBEDRL