smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1	ZINC000012648927	195075034	/nfs/dbraw/zinc/07/50/34/195075034.db2.gz	YUDLGZGLZVFMEW-WSDLNYQXSA-N	-2	0	474.882	4.193	40	30		JIEBRL
CN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000408792978	570044169	/nfs/dbraw/zinc/04/41/69/570044169.db2.gz	MXDPIOABJLNKEY-ZARUCZDRSA-N	-2	0	481.313	4.389	40	30		JIEBRL
O=C([O-])c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	ZINC000012584758	556082374	/nfs/dbraw/zinc/08/23/74/556082374.db2.gz	VYBISMSQISPJFC-WSDLNYQXSA-N	-2	0	474.882	4.193	40	30		JIEBRL
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1[O-]	ZINC000005345201	554488557	/nfs/dbraw/zinc/48/85/57/554488557.db2.gz	JOHVJWOPLSHLGW-DJKKODMXSA-N	-2	0	483.325	4.071	40	30		JIEBRL
CC1(C)[C@H]2C[C@@H]1CCC2=CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000014358943	555798060	/nfs/dbraw/zinc/79/80/60/555798060.db2.gz	DMMOUGSBZRBCMP-PZVVGEJSSA-N	-2	0	484.534	4.484	40	30		JIEBRL
CC1(C)[C@H]2C[C@@H]1CCC2=CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000035402930	569691409	/nfs/dbraw/zinc/69/14/09/569691409.db2.gz	DMMOUGSBZRBCMP-ZUNRSLCNSA-N	-2	0	484.534	4.484	40	30		JIEBRL
COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)S2)cc1	ZINC000033383204	523466085	/nfs/dbraw/zinc/46/60/85/523466085.db2.gz	RAZHPVWYAJMVFA-MTJSOVHGSA-N	-2	0	491.525	4.391	40	30		JIEBRL
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000100150578	569754125	/nfs/dbraw/zinc/75/41/25/569754125.db2.gz	AALCIEAWGIOIBD-JJIBRWJFSA-N	-2	0	484.335	4.461	40	30		JIEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000059136403	195391718	/nfs/dbraw/zinc/39/17/18/195391718.db2.gz	IALIKLFORNMRPD-LFIBNONCSA-N	-2	0	484.505	4.088	40	30		JIEBRL
CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)[O-])c1	ZINC000409069892	570117860	/nfs/dbraw/zinc/11/78/60/570117860.db2.gz	YIXSGBCMUDTCFT-UHFFFAOYSA-N	-2	0	495.572	4.310	40	30		JIEBRL
CC1(C)[C@H]2C[C@@H]1C(=CN=Nc1ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc1[N+](=O)[O-])CC2	ZINC000195548139	569873649	/nfs/dbraw/zinc/87/36/49/569873649.db2.gz	DMMOUGSBZRBCMP-UREKLIPOSA-N	-2	0	484.534	4.484	40	30		JIEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC(=O)[O-]	ZINC000408851835	570055789	/nfs/dbraw/zinc/05/57/89/570055789.db2.gz	GNOVHLNZXGSSQU-GXDHUFHOSA-N	-2	0	491.352	4.017	40	30		JIEBRL
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000408795120	570044377	/nfs/dbraw/zinc/04/43/77/570044377.db2.gz	LAGUOJPJCWQWSC-OMUIKQHUSA-N	-2	0	490.921	4.134	40	30		JIEBRL
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-]	ZINC000409036079	570106581	/nfs/dbraw/zinc/10/65/81/570106581.db2.gz	KJFGWRBGRMSXTH-UHFFFAOYSA-N	-2	0	498.532	4.079	40	30		JIEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cccc(Cl)c2)c([N+](=O)[O-])c1	ZINC000012652340	195076858	/nfs/dbraw/zinc/07/68/58/195076858.db2.gz	FJXAOERLUUKCGO-WSDLNYQXSA-N	-2	0	474.882	4.193	40	30		JIEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000032109284	556418753	/nfs/dbraw/zinc/41/87/53/556418753.db2.gz	DJJCTIQRPRGGDF-MOSHPQCFSA-N	-2	0	478.501	4.346	40	30		JIEBRL
CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc([O-])c([N+](=O)[O-])c1	ZINC000409034832	570106380	/nfs/dbraw/zinc/10/63/80/570106380.db2.gz	OHQUZUDKBLIOSX-UHFFFAOYSA-N	-2	0	468.506	4.071	40	30		JIEBRL
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000012275732	520896296	/nfs/dbraw/zinc/89/62/96/520896296.db2.gz	TYSXIIUDMBMQHT-ULJHMMPZSA-N	-2	0	484.335	4.461	40	30		JIEBRL
CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)[O-])cc1	ZINC000409075601	570119854	/nfs/dbraw/zinc/11/98/54/570119854.db2.gz	SDXBOMCDIWLCQU-UHFFFAOYSA-N	-2	0	495.572	4.310	40	30		JIEBRL
COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c1[N+](=O)[O-]	ZINC000409203974	570166607	/nfs/dbraw/zinc/16/66/07/570166607.db2.gz	ALPJVDVXXQEDPZ-ZZXKWVIFSA-N	-2	0	455.810	4.495	40	30		JIEBRL
O=C1C(=O)C(C(c2ccccc2O)C2=C([O-])c3ccccc3C(=O)C2=O)=C([O-])c2ccccc21	ZINC000001707220	553983962	/nfs/dbraw/zinc/98/39/62/553983962.db2.gz	NBWUTPONZSBINW-UHFFFAOYSA-N	-2	0	452.418	4.258	40	30		JIEBRL
O=C([O-])c1ccc(NC([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	ZINC000073353182	569704359	/nfs/dbraw/zinc/70/43/59/569704359.db2.gz	OKAMKKGFQCXYOT-UHFFFAOYSA-N	-2	0	480.205	4.475	40	30		JIEBRL
Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1N=Nc1ccc(C(=O)[O-])c(O)c1	ZINC000100550385	569764260	/nfs/dbraw/zinc/76/42/60/569764260.db2.gz	BKHKCRHOWUYZTG-JJIBRWJFSA-N	-2	0	455.883	4.058	40	30		JIEBRL
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1	ZINC000009850434	521528799	/nfs/dbraw/zinc/52/87/99/521528799.db2.gz	GAEIEDRUXKQSBH-SXDATVTGSA-N	-2	0	482.345	4.377	40	30		JIEBRL
CC1(C)[C@H]2C[C@@H]1C(=CN=Nc1ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc1[N+](=O)[O-])CC2	ZINC000014358945	555798174	/nfs/dbraw/zinc/79/81/74/555798174.db2.gz	DMMOUGSBZRBCMP-IGVWVEKPSA-N	-2	0	484.534	4.484	40	30		JIEBRL
CSc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000012542063	556017103	/nfs/dbraw/zinc/01/71/03/556017103.db2.gz	MYWXTSYJNKOSOK-LPYMAVHISA-N	-2	0	486.531	4.262	40	30		JIEBRL
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)C1=O	ZINC000409157750	570151074	/nfs/dbraw/zinc/15/10/74/570151074.db2.gz	VTLBMOBDJINEBM-KEBDBYFISA-N	-2	0	474.450	4.451	40	30		JIEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000016269107	519126370	/nfs/dbraw/zinc/12/63/70/519126370.db2.gz	AFJYSUXCVKYWLV-ODLFYWEKSA-N	-2	0	464.474	4.011	40	30		JIEBRL
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000409302086	570197004	/nfs/dbraw/zinc/19/70/04/570197004.db2.gz	CYJVUEVVCDDYJW-UHFFFAOYSA-N	-2	0	496.273	4.006	40	30		JIEBRL
CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1	ZINC000009850433	521532693	/nfs/dbraw/zinc/53/26/93/521532693.db2.gz	GAEIEDRUXKQSBH-FBMGRCJOSA-N	-2	0	482.345	4.377	40	30		JIEBRL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1S(=O)(=O)[O-]	ZINC000013550120	555491311	/nfs/dbraw/zinc/49/13/11/555491311.db2.gz	DXWOWEVHLXYPNQ-QOMWVZHYSA-N	-2	0	491.554	4.401	40	30		JIEBRL
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1C(=O)[O-]	ZINC000409055069	570111394	/nfs/dbraw/zinc/11/13/94/570111394.db2.gz	ICRZBWDQPFFYGI-UHFFFAOYSA-N	-2	0	481.545	4.164	40	30		JIEBRL
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409132183	570140636	/nfs/dbraw/zinc/14/06/36/570140636.db2.gz	WWCUDNZHUFMOCZ-UDWIEESQSA-N	-2	0	497.525	4.212	40	30		JIEBRL
COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)nn1	ZINC000005345202	554488543	/nfs/dbraw/zinc/48/85/43/554488543.db2.gz	KFYDVBXNWQEIFL-UFFVCSGVSA-N	-2	0	453.307	4.049	40	30		JIEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NC=CCc2ccccc2)c([N+](=O)[O-])c1	ZINC000012528687	555997287	/nfs/dbraw/zinc/99/72/87/555997287.db2.gz	NXHYRBMRCYNTLI-SKRBABGKSA-N	-2	0	466.475	4.205	40	30		JIEBRL