smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@H]1CCC[C@]1(C)C(=O)[O-]	ZINC000594671432	567493833	/nfs/dbraw/zinc/49/38/33/567493833.db2.gz	PQFMQQUQNQGWMU-YOEHRIQHSA-N	-2	3	378.475	3.003	10	30		GGEEHL
C[C@H](Sc1ccc([N-]S(=O)(=O)CC2(C#N)CCCCC2)cc1)C(=O)[O-]	ZINC000552001042	567549399	/nfs/dbraw/zinc/54/93/99/567549399.db2.gz	GOLLKDALUKOTEG-ZDUSSCGKSA-N	-2	3	382.507	3.468	10	30		GGEEHL
Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2C)c([O-])c1	ZINC000016936165	207080764	/nfs/dbraw/zinc/08/07/64/207080764.db2.gz	HZYDBCCORQLHQD-VGGFPCPZSA-N	-2	3	398.440	3.398	10	30		GGEEHL
C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(Cl)ccc1OCC1CCC1	ZINC000562651320	566810777	/nfs/dbraw/zinc/81/07/77/566810777.db2.gz	YUTVOVJDPBMFQP-AWEZNQCLSA-N	-2	3	387.885	3.217	10	30		GGEEHL
O=C(N=c1[n-]nc(C(F)(F)F)s1)[N-][C@H](c1cc(F)ccc1F)C(F)F	ZINC000432904820	567203301	/nfs/dbraw/zinc/20/33/01/567203301.db2.gz	MLGJPFZGUQQKOO-SSDOTTSWSA-N	-2	3	388.268	3.385	10	30		GGEEHL
CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)Cc1cc(C#N)ccc1F	ZINC000547869816	567251841	/nfs/dbraw/zinc/25/18/41/567251841.db2.gz	XFFLMYPTHVRJCE-UHFFFAOYSA-N	-2	3	380.422	3.059	10	30		GGEEHL
N#Cc1ccc(Cl)c(S(=O)(=O)[N-]CCC2(CC(=O)[O-])CCCCC2)c1	ZINC000569313919	567395249	/nfs/dbraw/zinc/39/52/49/567395249.db2.gz	VQFFYTYMGLJFNL-UHFFFAOYSA-N	-2	3	384.885	3.305	10	30		GGEEHL
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@@H]1CCC[C@@]1(C)C(=O)[O-]	ZINC000594671430	567493087	/nfs/dbraw/zinc/49/30/87/567493087.db2.gz	PQFMQQUQNQGWMU-RHSMWYFYSA-N	-2	3	378.475	3.003	10	30		GGEEHL
C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(Cl)ccc1OCC1CCC1	ZINC000562651321	566810226	/nfs/dbraw/zinc/81/02/26/566810226.db2.gz	YUTVOVJDPBMFQP-CQSZACIVSA-N	-2	3	387.885	3.217	10	30		GGEEHL
O=C(N=c1[n-]nc(C(F)(F)F)s1)[N-][C@@H](c1cc(F)ccc1F)C(F)F	ZINC000432904821	567203488	/nfs/dbraw/zinc/20/34/88/567203488.db2.gz	MLGJPFZGUQQKOO-ZETCQYMHSA-N	-2	3	388.268	3.385	10	30		GGEEHL
Cc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)Cc1cc(C#N)ccc1F	ZINC000547873945	567253475	/nfs/dbraw/zinc/25/34/75/567253475.db2.gz	GKOHZJJKLZXDRS-UHFFFAOYSA-N	-2	3	382.800	3.299	10	30		GGEEHL
CC(C)c1ccc([C@@H](CC(=O)[O-])[N-]S(=O)(=O)c2ccsc2C#N)cc1	ZINC000593258545	567402059	/nfs/dbraw/zinc/40/20/59/567402059.db2.gz	OYQKVEPFJJQXQJ-CQSZACIVSA-N	-2	3	378.475	3.237	10	30		GGEEHL
CN1C(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)S/C1=N\c1cccc([O-])c1	ZINC000016937176	221373220	/nfs/dbraw/zinc/37/32/20/221373220.db2.gz	HBGIVDHCQAIUAJ-HFCQHAABSA-N	-2	3	384.413	3.089	10	30		GGEEHL
O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2ccc([O-])cc2O)cc1	ZINC000005150676	564213752	/nfs/dbraw/zinc/21/37/52/564213752.db2.gz	VQKZRTZNSUMASL-VCHYOVAHSA-N	-2	3	375.431	3.106	10	30		GGEEHL
O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2ccc(O)cc2[O-])cc1	ZINC000005150676	564213756	/nfs/dbraw/zinc/21/37/56/564213756.db2.gz	VQKZRTZNSUMASL-VCHYOVAHSA-N	-2	3	375.431	3.106	10	30		GGEEHL
N#CC1CCC(C[N-]S(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)CC1	ZINC000282223079	565770276	/nfs/dbraw/zinc/77/02/76/565770276.db2.gz	QNEMQRSILJUPRF-UHFFFAOYSA-N	-2	3	391.276	3.300	10	30		GGEEHL
Cc1c(Cl)ccc(C(=O)[O-])c1[N-]S(=O)(=O)Cc1cc(C#N)ccc1F	ZINC000614325712	567103217	/nfs/dbraw/zinc/10/32/17/567103217.db2.gz	GESCPWXLERXYJX-UHFFFAOYSA-N	-2	3	382.800	3.299	10	30		GGEEHL
N#CCCSc1ccccc1[N-]S(=O)(=O)Cc1ccc(C(=O)[O-])cc1	ZINC000590598081	567233315	/nfs/dbraw/zinc/23/33/15/567233315.db2.gz	ASJDIKSHGIHPCE-UHFFFAOYSA-N	-2	3	376.459	3.332	10	30		GGEEHL
Cc1ccc([N-]S(=O)(=O)CC2(C#N)CCCC2)c(SCCC(=O)[O-])c1	ZINC000547890167	567256846	/nfs/dbraw/zinc/25/68/46/567256846.db2.gz	UCKYQOZBAKQFKV-UHFFFAOYSA-N	-2	3	382.507	3.388	10	30		GGEEHL
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@H]1CCC[C@@]1(C)C(=O)[O-]	ZINC000594671431	567494055	/nfs/dbraw/zinc/49/40/55/567494055.db2.gz	PQFMQQUQNQGWMU-WMLDXEAASA-N	-2	3	378.475	3.003	10	30		GGEEHL
N#CC1(CS(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(F)(F)F)c2)CCCC1	ZINC000574067661	567753205	/nfs/dbraw/zinc/75/32/05/567753205.db2.gz	LJQPWNNMRRSRPZ-UHFFFAOYSA-N	-2	3	376.356	3.229	10	30		GGEEHL
O=C([O-])c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2[O-])c1	ZINC000005131266	204114418	/nfs/dbraw/zinc/11/44/18/204114418.db2.gz	WSCNPOPLHBQSAA-CAOOACKPSA-N	-2	3	394.250	3.173	10	30		GGEEHL
[O-]c1ccc(Br)cc1C=NNc1nnc2c3ccccc3nc-2[n-]1	ZINC000252640261	566115492	/nfs/dbraw/zinc/11/54/92/566115492.db2.gz	YSDSXGYGWQGOAL-UHFFFAOYSA-N	-2	3	383.209	3.420	10	30		GGEEHL
N#Cc1ccc(S(=O)(=O)[N-]CCC2(CC(=O)[O-])CCCCC2)c(Cl)c1	ZINC000521203138	567049366	/nfs/dbraw/zinc/04/93/66/567049366.db2.gz	JJMCMCKRACXIAM-UHFFFAOYSA-N	-2	3	384.885	3.305	10	30		GGEEHL
[O-]c1c(Br)cc(C=NNc2n[nH]c(=S)[n-]2)cc1Br	ZINC000006328593	564222293	/nfs/dbraw/zinc/22/22/93/564222293.db2.gz	IKEAWMWZROOZTL-KGVSQERTSA-N	-2	3	393.064	3.144	10	30		GGEEHL
CN1C(=O)/C(=C/c2ccc(OCCC(=O)[O-])cc2)S/C1=N\c1cccc([O-])c1	ZINC000016937161	210198058	/nfs/dbraw/zinc/19/80/58/210198058.db2.gz	RNKQCGLHQFVIHK-ICSPAVNMSA-N	-2	3	398.440	3.480	10	30		GGEEHL
CC(C)c1ccc([C@H](CC(=O)[O-])[N-]S(=O)(=O)c2ccsc2C#N)cc1	ZINC000593258544	567402359	/nfs/dbraw/zinc/40/23/59/567402359.db2.gz	OYQKVEPFJJQXQJ-AWEZNQCLSA-N	-2	3	378.475	3.237	10	30		GGEEHL
C[C@@H](Sc1ccc([N-]S(=O)(=O)CC2(C#N)CCCCC2)cc1)C(=O)[O-]	ZINC000552001041	567549259	/nfs/dbraw/zinc/54/92/59/567549259.db2.gz	GOLLKDALUKOTEG-CYBMUJFWSA-N	-2	3	382.507	3.468	10	30		GGEEHL
CCCCCCCCCC[S@@+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000034803936	581096944	/nfs/dbraw/zinc/09/69/44/581096944.db2.gz	RKGOJPTZXHKAKX-QFIPXVFZSA-O	-3	3	377.400	3.057	10	30	in-vitro	GGEEHL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3[O-])cc2)n1	ZINC000001048562	212209885	/nfs/dbraw/zinc/20/98/85/212209885.db2.gz	ITDUYWAXGRRWSH-UDWIEESQSA-N	-2	3	382.445	3.350	10	30		GGEEHL
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000594671764	567492970	/nfs/dbraw/zinc/49/29/70/567492970.db2.gz	ZQXZNKZMYHQYGC-GXTWGEPZSA-N	-2	3	378.475	3.003	10	30		GGEEHL
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@@H]1CCC[C@]1(C)C(=O)[O-]	ZINC000594671429	567493266	/nfs/dbraw/zinc/49/32/66/567493266.db2.gz	PQFMQQUQNQGWMU-PBHICJAKSA-N	-2	3	378.475	3.003	10	30		GGEEHL
CCCCCCCCCC[S@+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000034803938	581097008	/nfs/dbraw/zinc/09/70/08/581097008.db2.gz	RKGOJPTZXHKAKX-JOCHJYFZSA-O	-3	3	377.400	3.057	10	30	in-vitro	GGEEHL