smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)ccc1F	ZINC000746376510	1078883093	/nfs/dbraw/zinc/88/30/93/1078883093.db2.gz	FUGMETNRNGYDOZ-RCBQFDQVSA-N	-2	3	410.467	2.148	20	30		HEEDHL
C#CCOc1ccc(F)cc1[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000741657667	1076579911	/nfs/dbraw/zinc/57/99/11/1076579911.db2.gz	UKHWPYBLNUCXBB-UHFFFAOYSA-N	-2	3	416.427	2.149	20	30		HEEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)ccc1F	ZINC000746376504	1078883110	/nfs/dbraw/zinc/88/31/10/1078883110.db2.gz	FUGMETNRNGYDOZ-KCXAZCMYSA-N	-2	3	410.467	2.148	20	30		HEEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCc3ccccc3[C@@H]2C(=O)[O-])ccc1F	ZINC000767041712	1079625795	/nfs/dbraw/zinc/62/57/95/1079625795.db2.gz	QEISNZKVZMMNRX-GOSISDBHSA-N	-2	3	418.446	2.114	20	30		HEEDHL
C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000771145083	1079194008	/nfs/dbraw/zinc/19/40/08/1079194008.db2.gz	UFCPXKBIUZAJCU-UHFFFAOYSA-N	-2	3	416.427	2.149	20	30		HEEDHL
CCS(=O)(=O)[N-]c1ccccc1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1	ZINC000744565338	1077474101	/nfs/dbraw/zinc/47/41/01/1077474101.db2.gz	YJQWRDZJAREIIW-ZDUSSCGKSA-N	-2	3	407.473	2.246	20	30		HEEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N(CCc2ccccc2)CC(=O)[O-])ccc1F	ZINC000769461545	1081087250	/nfs/dbraw/zinc/08/72/50/1081087250.db2.gz	VZJRKLCCSKJJAT-UHFFFAOYSA-N	-2	3	420.462	2.060	20	30		HEEDHL
O=C([O-])c1cc2ccccc2cc1NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000766983726	1079579217	/nfs/dbraw/zinc/57/92/17/1079579217.db2.gz	PKFFVGPKLAKSOH-UHFFFAOYSA-N	-2	3	409.423	2.215	20	30		HEEDHL
C#C[C@H](C)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000769644649	1081163202	/nfs/dbraw/zinc/16/32/02/1081163202.db2.gz	JZUDYOKSKKJCHC-LBPRGKRZSA-N	-2	3	403.416	2.195	20	30		HEEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])ccc1F	ZINC000746376515	1078883193	/nfs/dbraw/zinc/88/31/93/1078883193.db2.gz	FUGMETNRNGYDOZ-WQVCFCJDSA-N	-2	3	410.467	2.148	20	30		HEEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000767074423	1079646703	/nfs/dbraw/zinc/64/67/03/1079646703.db2.gz	MLTKILCLFLJXPI-MRXNPFEDSA-N	-2	3	415.471	2.477	20	30		HEEDHL
CCN(CC#N)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000769733350	1078519670	/nfs/dbraw/zinc/51/96/70/1078519670.db2.gz	WNLSMGUEVDVMMO-UHFFFAOYSA-N	-2	3	404.404	2.087	20	30		HEEDHL
C[C@@H](CC#N)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000769765458	1078545144	/nfs/dbraw/zinc/54/51/44/1078545144.db2.gz	LFPMGVVQRWKMDF-LBPRGKRZSA-N	-2	3	418.431	2.475	20	30		HEEDHL
CC(C)C[C@H](CNC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000767193495	1079729740	/nfs/dbraw/zinc/72/97/40/1079729740.db2.gz	CUZXKBHAOJJEIO-ZBFHGGJFSA-N	-2	3	423.535	2.003	20	30		HEEDHL
N#C[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C1CC1	ZINC000769784915	1078564833	/nfs/dbraw/zinc/56/48/33/1078564833.db2.gz	NUKOIPNCTPUHMQ-MRXNPFEDSA-N	-2	3	416.415	2.133	20	30		HEEDHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2OCC#N)cc1F	ZINC000771152180	1079165113	/nfs/dbraw/zinc/16/51/13/1079165113.db2.gz	RSHZJOOOYUEBPP-UHFFFAOYSA-N	-2	3	417.415	2.039	20	30		HEEDHL
C[C@H](CC#N)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000769765456	1078545118	/nfs/dbraw/zinc/54/51/18/1078545118.db2.gz	LFPMGVVQRWKMDF-GFCCVEGCSA-N	-2	3	418.431	2.475	20	30		HEEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000767074422	1079647013	/nfs/dbraw/zinc/64/70/13/1079647013.db2.gz	MLTKILCLFLJXPI-INIZCTEOSA-N	-2	3	415.471	2.477	20	30		HEEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000766859249	1079444186	/nfs/dbraw/zinc/44/41/86/1079444186.db2.gz	WYPLPHFSJGINJA-MRXNPFEDSA-N	-2	3	415.471	2.477	20	30		HEEDHL
N#CCN(C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C1CC1	ZINC000769732862	1078519715	/nfs/dbraw/zinc/51/97/15/1078519715.db2.gz	RHHQWPLAEXOHKN-UHFFFAOYSA-N	-2	3	416.415	2.229	20	30		HEEDHL
C#C[C@@H](C)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000769644645	1081163358	/nfs/dbraw/zinc/16/33/58/1081163358.db2.gz	JZUDYOKSKKJCHC-GFCCVEGCSA-N	-2	3	403.416	2.195	20	30		HEEDHL
Cn1ncc2c1nc(N=NCc1ccc(OCc3occc3C(=O)[O-])cc1)[n-]c2=O	ZINC000769819447	1078560709	/nfs/dbraw/zinc/56/07/09/1078560709.db2.gz	RSPLCLQYKCDHSF-UHFFFAOYSA-N	-2	3	408.374	2.385	20	30		HEEDHL
C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000741658189	1076579599	/nfs/dbraw/zinc/57/95/99/1076579599.db2.gz	NHBPKRLUTVIYFX-UHFFFAOYSA-N	-2	3	416.427	2.149	20	30		HEEDHL
Cc1cc(S(=O)(=O)[N-]C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc(C)c1F	ZINC000786506241	1080662342	/nfs/dbraw/zinc/66/23/42/1080662342.db2.gz	KDCAGPFSUPLWIW-UHFFFAOYSA-N	-2	3	405.451	2.469	20	30		HEEDHL
CC(C)[C@@H](C#N)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000769641790	1081161367	/nfs/dbraw/zinc/16/13/67/1081161367.db2.gz	HCNOLAKALJSNBP-MRXNPFEDSA-N	-2	3	418.431	2.379	20	30		HEEDHL
O=S1(=O)[N-]/C(=N/CCCc2nc(-c3ccc([O-])cc3F)no2)c2ccccc21	ZINC000771199236	1079200993	/nfs/dbraw/zinc/20/09/93/1079200993.db2.gz	IYIUTAGUAMLXDZ-UHFFFAOYSA-N	-2	3	402.407	2.253	20	30		HEEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CCSc1ccccc1	ZINC000744301104	1077365013	/nfs/dbraw/zinc/36/50/13/1077365013.db2.gz	VKSYEDHKHZZWLK-UHFFFAOYSA-N	-2	3	419.528	2.447	20	30		HEEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@](C)(C(=O)[O-])c2ccccc2)ccc1F	ZINC000766963089	939084046	/nfs/dbraw/zinc/08/40/46/939084046.db2.gz	RYPJYXKVKKBFSR-IBGZPJMESA-N	-2	3	406.435	2.020	20	30		HEEDHL
CC[C@@H](C#N)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000769740658	1078555022	/nfs/dbraw/zinc/55/50/22/1078555022.db2.gz	DZTXAIJPHYBLJS-NSHDSACASA-N	-2	3	404.404	2.133	20	30		HEEDHL
CC(C)C[C@H](CNC(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000767193494	1079729351	/nfs/dbraw/zinc/72/93/51/1079729351.db2.gz	CUZXKBHAOJJEIO-GDBMZVCRSA-N	-2	3	423.535	2.003	20	30		HEEDHL
N#C[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C1CC1	ZINC000769784914	1078564735	/nfs/dbraw/zinc/56/47/35/1078564735.db2.gz	NUKOIPNCTPUHMQ-INIZCTEOSA-N	-2	3	416.415	2.133	20	30		HEEDHL
C#CCSCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-]	ZINC000769904968	1078626980	/nfs/dbraw/zinc/62/69/80/1078626980.db2.gz	NPBUZDQIANNGQZ-UHFFFAOYSA-N	-2	3	420.512	2.298	20	30		HEEDHL
N#CC1(NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CCC1	ZINC000769734356	1078520350	/nfs/dbraw/zinc/52/03/50/1078520350.db2.gz	IYNHPWCGTDWJLE-UHFFFAOYSA-N	-2	3	416.415	2.277	20	30		HEEDHL
C#CC(C)(C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000769858568	1078581012	/nfs/dbraw/zinc/58/10/12/1078581012.db2.gz	SKBUVYXFASDEGM-UHFFFAOYSA-N	-2	3	403.416	2.243	20	30		HEEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@](C)(C(=O)[O-])c2ccccc2)ccc1F	ZINC000766963090	939084110	/nfs/dbraw/zinc/08/41/10/939084110.db2.gz	RYPJYXKVKKBFSR-LJQANCHMSA-N	-2	3	406.435	2.020	20	30		HEEDHL
C#CCOc1ccc(F)cc1[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000771141918	1079191056	/nfs/dbraw/zinc/19/10/56/1079191056.db2.gz	BQVYCZKVOCCZQP-UHFFFAOYSA-N	-2	3	416.427	2.149	20	30		HEEDHL
CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2F)cc1OC	ZINC000739670368	1076070640	/nfs/dbraw/zinc/07/06/40/1076070640.db2.gz	JMULAWRKKMXERJ-UHFFFAOYSA-N	-2	3	413.452	2.268	20	30		HEEDHL
O=S1(=O)[N-]/C(=N/CCCc2nc(-c3ccc([O-])c(F)c3)no2)c2ccccc21	ZINC000771222573	1079236025	/nfs/dbraw/zinc/23/60/25/1079236025.db2.gz	SDBCNEBMQPPXGQ-UHFFFAOYSA-N	-2	3	402.407	2.253	20	30		HEEDHL
CC[C@H](C#N)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000768545969	1080647488	/nfs/dbraw/zinc/64/74/88/1080647488.db2.gz	DZTXAIJPHYBLJS-LLVKDONJSA-N	-2	3	404.404	2.133	20	30		HEEDHL
CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CCC(C(=O)[O-])CC1	ZINC000769690787	1078521619	/nfs/dbraw/zinc/52/16/19/1078521619.db2.gz	XVRIQUAVWBJQNT-XUJLQICISA-N	-2	3	421.519	2.044	20	30		HEEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])ccc1F	ZINC000746376507	1078883155	/nfs/dbraw/zinc/88/31/55/1078883155.db2.gz	FUGMETNRNGYDOZ-MAZHCROVSA-N	-2	3	410.467	2.148	20	30		HEEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000766859246	1079444145	/nfs/dbraw/zinc/44/41/45/1079444145.db2.gz	WYPLPHFSJGINJA-INIZCTEOSA-N	-2	3	415.471	2.477	20	30		HEEDHL
C#CCCCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000743730966	1077098496	/nfs/dbraw/zinc/09/84/96/1077098496.db2.gz	JOZRQMOCISIWRQ-UHFFFAOYSA-N	-2	3	403.416	2.244	20	30		HEEDHL
CCN(c1ccccc1C)S(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000785970215	1080327865	/nfs/dbraw/zinc/32/78/65/1080327865.db2.gz	WEAFEUWVCGEFNG-UHFFFAOYSA-N	-2	3	416.503	2.404	20	30		HEEDHL
CC(C)[C@H](C#N)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000768498099	1080592688	/nfs/dbraw/zinc/59/26/88/1080592688.db2.gz	HCNOLAKALJSNBP-INIZCTEOSA-N	-2	3	418.431	2.379	20	30		HEEDHL
CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CCC(C(=O)[O-])CC1	ZINC000769690791	1078521155	/nfs/dbraw/zinc/52/11/55/1078521155.db2.gz	XVRIQUAVWBJQNT-ZBCRRDGASA-N	-2	3	421.519	2.044	20	30		HEEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCc3ccccc3[C@H]2C(=O)[O-])ccc1F	ZINC000767041713	1079625981	/nfs/dbraw/zinc/62/59/81/1079625981.db2.gz	QEISNZKVZMMNRX-SFHVURJKSA-N	-2	3	418.446	2.114	20	30		HEEDHL