smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(=O)c(C#N)c(N2CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC2)n(C)c1=O	ZINC000438889231	1071096233	/nfs/dbraw/zinc/09/62/33/1071096233.db2.gz	VXXKQVAEPJHYIF-UHFFFAOYSA-N	-1	0	424.405	-1.089	20	30		HAEDRM
CNC(=O)CNC(=S)NN=C(C)c1ccc(S(=O)(=O)NCC(=O)[O-])cc1	ZINC000731927110	1071650631	/nfs/dbraw/zinc/65/06/31/1071650631.db2.gz	MXUHHYYHAUMVHQ-UHFFFAOYSA-N	-1	0	401.470	-1.016	20	30		HAEDRM
Cn1c2ncn(CC(=O)[N-]S(=O)(=O)Cc3cccc(C#N)c3)c2c(=O)n(C)c1=O	ZINC000750415760	1072091254	/nfs/dbraw/zinc/09/12/54/1072091254.db2.gz	VGJVWROWFNGOKX-UHFFFAOYSA-N	-1	0	416.419	-1.048	20	30		HAEDRM
Cn1cnc2c1c(=O)n(CC(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1)c(=O)n2C	ZINC000750416202	1072091300	/nfs/dbraw/zinc/09/13/00/1072091300.db2.gz	UVESKWLWHDXINQ-UHFFFAOYSA-N	-1	0	416.419	-1.048	20	30		HAEDRM
C#CCNC(=O)CN1CCN(S(=O)(=O)c2c[nH]c3nc(=O)[n-]c(=O)c-3c2)CC1	ZINC000752246747	1072092878	/nfs/dbraw/zinc/09/28/78/1072092878.db2.gz	JBRTZVGYQHFKNI-UHFFFAOYSA-N	-1	0	406.424	-1.508	20	30		HAEDRM
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2c[nH]c3nc(=O)[n-]c(=O)c-3c2)CC1	ZINC000752256435	1072093040	/nfs/dbraw/zinc/09/30/40/1072093040.db2.gz	VCTQVLVTVYIQEC-UHFFFAOYSA-N	-1	0	420.451	-1.118	20	30		HAEDRM
Cn1cc(S(=O)(=O)[N-]N=CCN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O	ZINC000755802636	1072095621	/nfs/dbraw/zinc/09/56/21/1072095621.db2.gz	BBKRHKLWAZYZQH-UHFFFAOYSA-N	-1	0	405.392	-1.356	20	30		HAEDRM
CN(C)c1ccc2c(c1)N(C)C(=O)C2=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000761827333	1071480017	/nfs/dbraw/zinc/48/00/17/1071480017.db2.gz	CAZDPSWLPIAXIY-UHFFFAOYSA-N	-1	0	420.451	-1.191	20	30		HAEDRM
CN(C)c1ccc2c(c1)NC(=O)C2=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000761828545	1071480755	/nfs/dbraw/zinc/48/07/55/1071480755.db2.gz	RWONTJCZHWSSPT-UHFFFAOYSA-N	-1	0	406.424	-1.215	20	30		HAEDRM
Cn1c2ncn(CCC(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)c2c(=O)n(C)c1=O	ZINC000771077773	1071688308	/nfs/dbraw/zinc/68/83/08/1071688308.db2.gz	LPCXPUUNWDKMBP-UHFFFAOYSA-N	-1	0	408.440	-1.036	20	30		HAEDRM
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(-n2cnnn2)cc1	ZINC000771891458	1071688938	/nfs/dbraw/zinc/68/89/38/1071688938.db2.gz	NVTHDIYXWULOQI-UHFFFAOYSA-N	-1	0	404.412	-1.238	20	30		HAEDRM
COc1nc(N(C)C)sc1C=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000771892146	1071689612	/nfs/dbraw/zinc/68/96/12/1071689612.db2.gz	OHKRDVVKHYISPP-UHFFFAOYSA-N	-1	0	402.458	-1.073	20	30		HAEDRM
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(-n2cnnn2)c1	ZINC000771892891	1071689673	/nfs/dbraw/zinc/68/96/73/1071689673.db2.gz	VTVJWYJKTBCNPM-UHFFFAOYSA-N	-1	0	404.412	-1.238	20	30		HAEDRM
CN(C)C(=O)COc1ccccc1C=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000771893243	1071689583	/nfs/dbraw/zinc/68/95/83/1071689583.db2.gz	YEPXJBDNCVCOOR-UHFFFAOYSA-N	-1	0	423.451	-1.137	20	30		HAEDRM
Cn1cc(S(=O)(=O)[N-]N=C2c3cc4c(cc3NC2=O)OCCO4)c(=O)n(C)c1=O	ZINC000771896645	1071689682	/nfs/dbraw/zinc/68/96/82/1071689682.db2.gz	FJXPCLYHELSYMA-UHFFFAOYSA-N	-1	0	421.391	-1.510	20	30		HAEDRM
COC(=O)CCCN1CCC(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1	ZINC000771897528	1071689658	/nfs/dbraw/zinc/68/96/58/1071689658.db2.gz	PEUFAKPKLYYYCA-UHFFFAOYSA-N	-1	0	415.472	-1.233	20	30		HAEDRM
COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)CN1CCN(S(C)(=O)=O)CC1	ZINC000778725978	1072014142	/nfs/dbraw/zinc/01/41/42/1072014142.db2.gz	LQJUVEVEHIDHQX-UHFFFAOYSA-N	-1	0	416.481	-1.051	20	30		HAEDRM
Cn1cnc2c1c(=O)n(CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)c(=O)n2C	ZINC000779317990	1072039894	/nfs/dbraw/zinc/03/98/94/1072039894.db2.gz	NFEBGLVAQFRADU-UHFFFAOYSA-N	-1	0	408.440	-1.036	20	30		HAEDRM
Cn1c2ncn(CC(=O)[N-]S(=O)(=O)CC3(C#N)CCCC3)c2c(=O)n(C)c1=O	ZINC000779319466	1072039909	/nfs/dbraw/zinc/03/99/09/1072039909.db2.gz	HTHPXVMZVQYBHZ-UHFFFAOYSA-N	-1	0	408.440	-1.036	20	30		HAEDRM
Cn1c2ncn(CC(=O)[N-]S(=O)(=O)c3cccc(F)c3C#N)c2c(=O)n(C)c1=O	ZINC000781598133	1072101729	/nfs/dbraw/zinc/10/17/29/1072101729.db2.gz	QLABQJVEBBBQJW-UHFFFAOYSA-N	-1	0	420.382	-1.050	20	30		HAEDRM
Cn1cnc2c1c(=O)n(CC(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N)c(=O)n2C	ZINC000781598989	1072101517	/nfs/dbraw/zinc/10/15/17/1072101517.db2.gz	GOJKBLIEIHJHLP-UHFFFAOYSA-N	-1	0	420.382	-1.050	20	30		HAEDRM
COC(=O)COc1ccc(C=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	ZINC000782226926	1072103495	/nfs/dbraw/zinc/10/34/95/1072103495.db2.gz	AQIBKXKCZXNEJI-UHFFFAOYSA-N	-1	0	410.408	-1.052	20	30		HAEDRM
Cn1ncc(Br)c1C=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000782252750	1072103408	/nfs/dbraw/zinc/10/34/08/1072103408.db2.gz	NPBCTMFBQJZIDW-UHFFFAOYSA-N	-1	0	405.234	-1.108	20	30		HAEDRM
Cn1nc(Br)cc1C=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000782253076	1072103375	/nfs/dbraw/zinc/10/33/75/1072103375.db2.gz	PTMXZMQFVFAWLT-UHFFFAOYSA-N	-1	0	405.234	-1.108	20	30		HAEDRM
COCCN(C)c1ccc(C=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cn1	ZINC000790172139	1071701032	/nfs/dbraw/zinc/70/10/32/1071701032.db2.gz	KLTUOKPKADQBQE-UHFFFAOYSA-N	-1	0	410.456	-1.126	20	30		HAEDRM
CC(C)C(CS(=O)(=O)N(C)C)=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000794922704	1071903098	/nfs/dbraw/zinc/90/30/98/1071903098.db2.gz	LGYCBAFZNPKXAN-UHFFFAOYSA-N	-1	0	409.490	-1.734	20	30		HAEDRM
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	ZINC000800549306	1072061118	/nfs/dbraw/zinc/06/11/18/1072061118.db2.gz	HGRDYRIGNQJOTK-UHFFFAOYSA-N	-1	0	402.454	-1.303	20	30		HAEDRM
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC(=O)[N-]S(C)(=O)=O	ZINC000800550238	1072061091	/nfs/dbraw/zinc/06/10/91/1072061091.db2.gz	VLDVRXONDITYQA-JTQLQIEISA-N	-1	0	402.454	-1.193	20	30		HAEDRM
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC(=O)[N-]S(C)(=O)=O	ZINC000800550240	1072061233	/nfs/dbraw/zinc/06/12/33/1072061233.db2.gz	VLDVRXONDITYQA-SNVBAGLBSA-N	-1	0	402.454	-1.193	20	30		HAEDRM
Cc1ccc(C(=O)NCCC(=O)[N-]S(C)(=O)=O)cc1S(=O)(=O)NCC#N	ZINC000800552617	1072061214	/nfs/dbraw/zinc/06/12/14/1072061214.db2.gz	ZVWFOKCTQVNXSK-UHFFFAOYSA-N	-1	0	402.454	-1.007	20	30		HAEDRM
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC(=O)[N-]S(C)(=O)=O	ZINC000800554101	1072061895	/nfs/dbraw/zinc/06/18/95/1072061895.db2.gz	XPYNSVIYGHZVGW-JTQLQIEISA-N	-1	0	402.454	-1.193	20	30		HAEDRM
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC(=O)[N-]S(C)(=O)=O	ZINC000800554102	1072061632	/nfs/dbraw/zinc/06/16/32/1072061632.db2.gz	XPYNSVIYGHZVGW-SNVBAGLBSA-N	-1	0	402.454	-1.193	20	30		HAEDRM
Cn1[n-]c(Br)c2c(=NCCNC(=O)NCC(=O)NCC#N)ncnc1-2	ZINC000807552263	1071716863	/nfs/dbraw/zinc/71/68/63/1071716863.db2.gz	SRMVVTJDVRLSEX-UHFFFAOYSA-N	-1	0	410.236	-1.150	20	30		HAEDRM
Cn1c(C(=O)[N-]S(=O)(=O)c2cncc(C#N)c2)cc2c1n(C)c(=O)n(C)c2=O	ZINC000813983315	1071726520	/nfs/dbraw/zinc/72/65/20/1071726520.db2.gz	PRCWVGCWFJWUBU-UHFFFAOYSA-N	-1	0	402.392	-1.039	20	30		HAEDRM
Cn1c2ncn(CCC(=O)[N-]S(=O)(=O)c3cncc(C#N)c3)c2c(=O)n(C)c1=O	ZINC000813983646	1071726458	/nfs/dbraw/zinc/72/64/58/1071726458.db2.gz	BAPGZAUTTIRGMM-UHFFFAOYSA-N	-1	0	417.407	-1.404	20	30		HAEDRM
Cn1cnc2c1c(=O)n(CC(=O)[N-]S(=O)(=O)c1cncc(C#N)c1)c(=O)n2C	ZINC000813984318	1071726513	/nfs/dbraw/zinc/72/65/13/1071726513.db2.gz	RSEWVFJVNRJDOQ-UHFFFAOYSA-N	-1	0	403.380	-1.795	20	30		HAEDRM
N#CCCS(=O)(=O)[N-]C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	ZINC000821582377	1071734541	/nfs/dbraw/zinc/73/45/41/1071734541.db2.gz	LIOZRQYLRDWUEX-UHFFFAOYSA-N	-1	0	400.438	-1.220	20	30		HAEDRM
N#CCCS(=O)(=O)[N-]C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	ZINC000821584073	1071734557	/nfs/dbraw/zinc/73/45/57/1071734557.db2.gz	QNTJMBUXIVALMO-UHFFFAOYSA-N	-1	0	400.438	-1.220	20	30		HAEDRM
COCCNC(=O)C(C#N)=C([O-])c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	ZINC000916890445	1071498963	/nfs/dbraw/zinc/49/89/63/1071498963.db2.gz	HNXCIRMUDWJGPX-AWEZNQCLSA-N	-1	0	408.436	-1.108	20	30		HAEDRM
COCCNC(=O)C(C#N)=C([O-])c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	ZINC000916890446	1071499520	/nfs/dbraw/zinc/49/95/20/1071499520.db2.gz	HNXCIRMUDWJGPX-CQSZACIVSA-N	-1	0	408.436	-1.108	20	30		HAEDRM
COCCNC(=O)C(C#N)=C([O-])c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	ZINC000916890802	1071499643	/nfs/dbraw/zinc/49/96/43/1071499643.db2.gz	MXYCTQCLRJZKGO-AWEZNQCLSA-N	-1	0	408.436	-1.108	20	30		HAEDRM
COCCNC(=O)C(C#N)=C([O-])c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	ZINC000916890857	1071499706	/nfs/dbraw/zinc/49/97/06/1071499706.db2.gz	MXYCTQCLRJZKGO-CQSZACIVSA-N	-1	0	408.436	-1.108	20	30		HAEDRM
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]12COCCN1C(=O)COC2	ZINC001132364263	1071722468	/nfs/dbraw/zinc/72/24/68/1071722468.db2.gz	DCIKRDBXZNMTGN-KRWDZBQOSA-N	-1	0	408.436	-1.531	20	30		HAEDRM
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NC[C@]12COCCN1C(=O)COC2	ZINC001132364264	1071722370	/nfs/dbraw/zinc/72/23/70/1071722370.db2.gz	DCIKRDBXZNMTGN-QGZVFWFLSA-N	-1	0	408.436	-1.531	20	30		HAEDRM
C=C(Cc1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001144405183	1071740539	/nfs/dbraw/zinc/74/05/39/1071740539.db2.gz	GYYDPYXBNKZSHP-PAURTPPISA-N	-1	0	403.409	-1.472	20	30		HAEDRM
C=C(Cc1ccccc1)C(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001144405184	1071740484	/nfs/dbraw/zinc/74/04/84/1071740484.db2.gz	GYYDPYXBNKZSHP-UTGUJQJDSA-N	-1	0	403.409	-1.472	20	30		HAEDRM
O=C(/C=C/C(=O)c1ccccc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001144714773	1071741404	/nfs/dbraw/zinc/74/14/04/1071741404.db2.gz	NKWPWUCGWQTPKP-QARSFKSDSA-N	-1	0	417.392	-1.831	20	30		HAEDRM
O=C(/C=C/C(=O)c1ccccc1)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001144714774	1071741551	/nfs/dbraw/zinc/74/15/51/1071741551.db2.gz	NKWPWUCGWQTPKP-ZATAKSAWSA-N	-1	0	417.392	-1.831	20	30		HAEDRM
COC(=O)[C@H](CCC(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])NC(C)=O	ZINC001144965828	1071763807	/nfs/dbraw/zinc/76/38/07/1071763807.db2.gz	AHYIFRFXJPFVIY-CMPLNLGQSA-N	-1	0	415.405	-1.013	20	30		HAEDRM
COC(=O)[C@H](CCC(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])NC(C)=O	ZINC001144965831	1071763784	/nfs/dbraw/zinc/76/37/84/1071763784.db2.gz	AHYIFRFXJPFVIY-JQWIXIFHSA-N	-1	0	415.405	-1.013	20	30		HAEDRM
C=CCOc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)cc1	ZINC001148470273	1071776230	/nfs/dbraw/zinc/77/62/30/1071776230.db2.gz	NUVUJYZUWRFSFW-PAURTPPISA-N	-1	0	419.408	-1.392	20	30		HAEDRM
C=CCOc1ccc(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)cc1	ZINC001148470274	1071776242	/nfs/dbraw/zinc/77/62/42/1071776242.db2.gz	NUVUJYZUWRFSFW-UTGUJQJDSA-N	-1	0	419.408	-1.392	20	30		HAEDRM
C[C@@H](C#N)c1cccc(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1	ZINC001148628566	1071776863	/nfs/dbraw/zinc/77/68/63/1071776863.db2.gz	FSEIPQKFIHIFKC-NFFWDHAMSA-N	-1	0	416.408	-1.330	20	30		HAEDRM
C[C@H](C#N)c1cccc(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1	ZINC001148628567	1071776937	/nfs/dbraw/zinc/77/69/37/1071776937.db2.gz	FSEIPQKFIHIFKC-PLRKWIJKSA-N	-1	0	416.408	-1.330	20	30		HAEDRM
C[C@H](C#N)c1cccc(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1	ZINC001148628568	1071776878	/nfs/dbraw/zinc/77/68/78/1071776878.db2.gz	FSEIPQKFIHIFKC-QTCBLRKYSA-N	-1	0	416.408	-1.330	20	30		HAEDRM
C[C@@H](C#N)c1cccc(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1	ZINC001148628569	1071776871	/nfs/dbraw/zinc/77/68/71/1071776871.db2.gz	FSEIPQKFIHIFKC-TZUCMVDDSA-N	-1	0	416.408	-1.330	20	30		HAEDRM
N#Cc1cn(CCC(=O)N2CCN(C[C@@H]3CCCS3(=O)=O)CC2)c(=O)[n-]c1=O	ZINC001150311852	1072138964	/nfs/dbraw/zinc/13/89/64/1072138964.db2.gz	MXDXYJISQNWQBP-AWEZNQCLSA-N	-1	0	409.468	-1.068	20	30		HAEDRM
N#Cc1cn(CCC(=O)N2CCN(C[C@H]3CCCS3(=O)=O)CC2)c(=O)[n-]c1=O	ZINC001150311853	1072138992	/nfs/dbraw/zinc/13/89/92/1072138992.db2.gz	MXDXYJISQNWQBP-CQSZACIVSA-N	-1	0	409.468	-1.068	20	30		HAEDRM
Cn1nnc2c(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])ncn2c1=O	ZINC001152761335	1072145152	/nfs/dbraw/zinc/14/51/52/1072145152.db2.gz	CKUZOLMVEYKQDB-SSDOTTSWSA-N	-1	0	407.349	-2.021	20	30		HAEDRM
Cn1nnc2c(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])ncn2c1=O	ZINC001152761336	1072145134	/nfs/dbraw/zinc/14/51/34/1072145134.db2.gz	CKUZOLMVEYKQDB-ZETCQYMHSA-N	-1	0	407.349	-2.021	20	30		HAEDRM
N#Cc1cc(F)c(Cl)nc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001161856738	1072227347	/nfs/dbraw/zinc/22/73/47/1072227347.db2.gz	HQASJFNUTJBYRZ-QFQOQTIOSA-N	-1	0	413.767	-1.215	20	30		HAEDRM
N#Cc1cc(F)c(Cl)nc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001161856739	1072227337	/nfs/dbraw/zinc/22/73/37/1072227337.db2.gz	HQASJFNUTJBYRZ-ZTVJRRTOSA-N	-1	0	413.767	-1.215	20	30		HAEDRM
N#Cc1cc([N+](=O)[O-])cnc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001161857091	1072227831	/nfs/dbraw/zinc/22/78/31/1072227831.db2.gz	COIKYSYXYGZXSX-CDPPZIPSSA-N	-1	0	406.329	-2.100	20	30		HAEDRM
N#Cc1cc([N+](=O)[O-])cnc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001161857092	1072227854	/nfs/dbraw/zinc/22/78/54/1072227854.db2.gz	COIKYSYXYGZXSX-SANCVJEGSA-N	-1	0	406.329	-2.100	20	30		HAEDRM
N#Cc1ccc2ncnc(N[C@H]3[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]3O)c2c1	ZINC001161857404	1072228244	/nfs/dbraw/zinc/22/82/44/1072228244.db2.gz	LZHNXKMTIYPJQF-FTQJZPFOSA-N	-1	0	412.380	-1.460	20	30		HAEDRM
N#Cc1ccc2ncnc(N[C@@H]3[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]3O)c2c1	ZINC001161857408	1072228242	/nfs/dbraw/zinc/22/82/42/1072228242.db2.gz	LZHNXKMTIYPJQF-HVNMYJMUSA-N	-1	0	412.380	-1.460	20	30		HAEDRM
Cc1nc(Cl)nc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1C#N	ZINC001161858257	1072230210	/nfs/dbraw/zinc/23/02/10/1072230210.db2.gz	IZUHQIUXVSCLRN-UEWQFTGXSA-N	-1	0	410.792	-2.229	20	30		HAEDRM
Cc1nc(Cl)nc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1C#N	ZINC001161858264	1072230260	/nfs/dbraw/zinc/23/02/60/1072230260.db2.gz	IZUHQIUXVSCLRN-VCMDJLOCSA-N	-1	0	410.792	-2.229	20	30		HAEDRM
N#Cc1cc2c(nc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)CCCC2	ZINC001161858437	1072231162	/nfs/dbraw/zinc/23/11/62/1072231162.db2.gz	LGBBZVDONVEOTO-PAURTPPISA-N	-1	0	415.424	-1.129	20	30		HAEDRM
N#Cc1cc2c(nc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)CCCC2	ZINC001161858438	1072231231	/nfs/dbraw/zinc/23/12/31/1072231231.db2.gz	LGBBZVDONVEOTO-UTGUJQJDSA-N	-1	0	415.424	-1.129	20	30		HAEDRM
N#Cc1cc(C#N)c(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)nc1Cl	ZINC001161858493	1072231713	/nfs/dbraw/zinc/23/17/13/1072231713.db2.gz	MTBOAKCOAULKCG-ACDNLYMZSA-N	-1	0	420.787	-1.483	20	30		HAEDRM
N#Cc1cc(C#N)c(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)nc1Cl	ZINC001161858494	1072231735	/nfs/dbraw/zinc/23/17/35/1072231735.db2.gz	MTBOAKCOAULKCG-RGXSPZPFSA-N	-1	0	420.787	-1.483	20	30		HAEDRM
Cc1cc(Cl)nc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1C#N	ZINC001161858567	1072231707	/nfs/dbraw/zinc/23/17/07/1072231707.db2.gz	WHCJWRCENXKOER-BCPMIOLYSA-N	-1	0	409.804	-1.046	20	30		HAEDRM
Cc1cc(Cl)nc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1C#N	ZINC001161858575	1072231740	/nfs/dbraw/zinc/23/17/40/1072231740.db2.gz	WHCJWRCENXKOER-SDAAFIMUSA-N	-1	0	409.804	-1.046	20	30		HAEDRM
C=CCOc1cc(C)nc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)n1	ZINC001161858852	1072232124	/nfs/dbraw/zinc/23/21/24/1072232124.db2.gz	POYSXVOXSUIQTF-JOLIMNQDSA-N	-1	0	407.401	-1.611	20	30		HAEDRM
C=CCOc1cc(C)nc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)n1	ZINC001161858856	1072232092	/nfs/dbraw/zinc/23/20/92/1072232092.db2.gz	POYSXVOXSUIQTF-WECGXBHGSA-N	-1	0	407.401	-1.611	20	30		HAEDRM
N#Cc1cc2c(nc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)CCOC2	ZINC001161859127	1072233013	/nfs/dbraw/zinc/23/30/13/1072233013.db2.gz	BOWHALGGDKFIBY-FTQJZPFOSA-N	-1	0	417.396	-1.935	20	30		HAEDRM
N#Cc1cc2c(nc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)CCOC2	ZINC001161859129	1072233076	/nfs/dbraw/zinc/23/30/76/1072233076.db2.gz	BOWHALGGDKFIBY-HVNMYJMUSA-N	-1	0	417.396	-1.935	20	30		HAEDRM
COC(=O)c1cc(C#N)cnc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001161859828	1072233941	/nfs/dbraw/zinc/23/39/41/1072233941.db2.gz	KIQXGYFDGQIHOI-GIBVNIFISA-N	-1	0	419.368	-2.221	20	30		HAEDRM
COC(=O)c1cc(C#N)cnc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001161859829	1072234061	/nfs/dbraw/zinc/23/40/61/1072234061.db2.gz	KIQXGYFDGQIHOI-GOBQNSBTSA-N	-1	0	419.368	-2.221	20	30		HAEDRM
N#Cc1ccc([N+](=O)[O-])c(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)n1	ZINC001161860138	1072234455	/nfs/dbraw/zinc/23/44/55/1072234455.db2.gz	YJYJBSQYIQBZAZ-CDPPZIPSSA-N	-1	0	406.329	-2.100	20	30		HAEDRM
N#Cc1ccc([N+](=O)[O-])c(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)n1	ZINC001161860139	1072234489	/nfs/dbraw/zinc/23/44/89/1072234489.db2.gz	YJYJBSQYIQBZAZ-SANCVJEGSA-N	-1	0	406.329	-2.100	20	30		HAEDRM
Cc1nc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c(Cl)cc1C#N	ZINC001161860262	1072234484	/nfs/dbraw/zinc/23/44/84/1072234484.db2.gz	NVAUPQMPSBTAHG-CJJWORHMSA-N	-1	0	409.804	-1.046	20	30		HAEDRM
Cc1nc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c(Cl)cc1C#N	ZINC001161860264	1072234450	/nfs/dbraw/zinc/23/44/50/1072234450.db2.gz	NVAUPQMPSBTAHG-VDWIVTDKSA-N	-1	0	409.804	-1.046	20	30		HAEDRM
N#Cc1c(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)ncc2c1CCCC2	ZINC001161860424	1072234418	/nfs/dbraw/zinc/23/44/18/1072234418.db2.gz	PUMBYAYVDWICJU-PAURTPPISA-N	-1	0	415.424	-1.129	20	30		HAEDRM
N#Cc1c(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)ncc2c1CCCC2	ZINC001161860425	1072234420	/nfs/dbraw/zinc/23/44/20/1072234420.db2.gz	PUMBYAYVDWICJU-UTGUJQJDSA-N	-1	0	415.424	-1.129	20	30		HAEDRM
N#CCc1cnc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c(Cl)c1	ZINC001161860489	1072235043	/nfs/dbraw/zinc/23/50/43/1072235043.db2.gz	RVGZEOKFWZSUQZ-CJJWORHMSA-N	-1	0	409.804	-1.160	20	30		HAEDRM
N#CCc1cnc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c(Cl)c1	ZINC001161860490	1072235064	/nfs/dbraw/zinc/23/50/64/1072235064.db2.gz	RVGZEOKFWZSUQZ-VDWIVTDKSA-N	-1	0	409.804	-1.160	20	30		HAEDRM
CCOC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C)c1cc[nH]n1	ZINC001177264032	1071789022	/nfs/dbraw/zinc/78/90/22/1071789022.db2.gz	ONHSRTNNNWDICZ-IHNHHPJESA-N	-1	0	403.373	-1.788	20	30		HAEDRM
CO/N=C(\C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)c1ccco1	ZINC001177355279	1071789068	/nfs/dbraw/zinc/78/90/68/1071789068.db2.gz	HUYMDIFCVBAJQI-IDHHVHCRSA-N	-1	0	410.357	-2.627	20	30		HAEDRM
CO/N=C(\C(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)c1ccco1	ZINC001177355280	1071789152	/nfs/dbraw/zinc/78/91/52/1071789152.db2.gz	HUYMDIFCVBAJQI-IRPPNZRGSA-N	-1	0	410.357	-2.627	20	30		HAEDRM
N#Cc1cc(CC(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)ccn1	ZINC001177674260	1071790174	/nfs/dbraw/zinc/79/01/74/1071790174.db2.gz	AIAHSKSIMBYTMD-DKTYCGPESA-N	-1	0	403.369	-2.761	20	30		HAEDRM
N#Cc1cc(CC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)ccn1	ZINC001177674261	1071790189	/nfs/dbraw/zinc/79/01/89/1071790189.db2.gz	AIAHSKSIMBYTMD-FZGMBXNASA-N	-1	0	403.369	-2.761	20	30		HAEDRM
N#C[C@H](Cc1cccs1)C(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001177918169	1071791233	/nfs/dbraw/zinc/79/12/33/1071791233.db2.gz	RBMTYLLDYUJZHW-GJIFWMROSA-N	-1	0	422.437	-1.826	20	30		HAEDRM
N#C[C@@H](Cc1cccs1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001177918170	1071791264	/nfs/dbraw/zinc/79/12/64/1071791264.db2.gz	RBMTYLLDYUJZHW-JFIOPUKVSA-N	-1	0	422.437	-1.826	20	30		HAEDRM
N#C[C@@H](Cc1cccs1)C(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001177918171	1071791385	/nfs/dbraw/zinc/79/13/85/1071791385.db2.gz	RBMTYLLDYUJZHW-XHKDVKSKSA-N	-1	0	422.437	-1.826	20	30		HAEDRM
N#C[C@H](Cc1cccs1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001177918172	1071791395	/nfs/dbraw/zinc/79/13/95/1071791395.db2.gz	RBMTYLLDYUJZHW-XHSHCHGUSA-N	-1	0	422.437	-1.826	20	30		HAEDRM
O=C(C#Cc1ccc(F)cc1F)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001178574560	1071793656	/nfs/dbraw/zinc/79/36/56/1071793656.db2.gz	RPKAWABEZYCHMD-DIAXPKBXSA-N	-1	0	423.346	-1.941	20	30		HAEDRM
O=C(C#Cc1ccc(F)cc1F)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001178574561	1071793609	/nfs/dbraw/zinc/79/36/09/1071793609.db2.gz	RPKAWABEZYCHMD-GZENYHORSA-N	-1	0	423.346	-1.941	20	30		HAEDRM
[NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)CN1CCS(=O)(=O)CC1	ZINC001180597480	1071804237	/nfs/dbraw/zinc/80/42/37/1071804237.db2.gz	NWWHXEFCMMNHOH-LLVKDONJSA-N	-1	0	405.435	-1.741	20	30		HAEDRM
[NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)CN1CCS(=O)(=O)CC1	ZINC001180597481	1071804061	/nfs/dbraw/zinc/80/40/61/1071804061.db2.gz	NWWHXEFCMMNHOH-NSHDSACASA-N	-1	0	405.435	-1.741	20	30		HAEDRM
N#Cc1cc(CC(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)ccc1F	ZINC001181195104	1071807466	/nfs/dbraw/zinc/80/74/66/1071807466.db2.gz	XKKKGOBVLGTXBC-DIAXPKBXSA-N	-1	0	420.371	-2.017	20	30		HAEDRM
N#Cc1cc(CC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)ccc1F	ZINC001181195106	1071807403	/nfs/dbraw/zinc/80/74/03/1071807403.db2.gz	XKKKGOBVLGTXBC-GZENYHORSA-N	-1	0	420.371	-2.017	20	30		HAEDRM
N#CC1(CC(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)CCCCC1	ZINC001181381270	1071807835	/nfs/dbraw/zinc/80/78/35/1071807835.db2.gz	MOTLERSECPGITP-DKTYCGPESA-N	-1	0	408.429	-1.406	20	30		HAEDRM
N#CC1(CC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)CCCCC1	ZINC001181381271	1071807987	/nfs/dbraw/zinc/80/79/87/1071807987.db2.gz	MOTLERSECPGITP-FZGMBXNASA-N	-1	0	408.429	-1.406	20	30		HAEDRM
N#Cc1ccccc1CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001181805412	1071809822	/nfs/dbraw/zinc/80/98/22/1071809822.db2.gz	JEGWKDKZGCNIRC-DIAXPKBXSA-N	-1	0	402.381	-2.156	20	30		HAEDRM
N#Cc1ccccc1CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001181805413	1071809783	/nfs/dbraw/zinc/80/97/83/1071809783.db2.gz	JEGWKDKZGCNIRC-GZENYHORSA-N	-1	0	402.381	-2.156	20	30		HAEDRM
COc1ccc(C#CC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)cc1	ZINC001182050574	1071810805	/nfs/dbraw/zinc/81/08/05/1071810805.db2.gz	JTHLDFMWLTXJPS-BTAUDXDXSA-N	-1	0	417.392	-2.210	20	30		HAEDRM
COc1ccc(C#CC(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)cc1	ZINC001182050575	1071810817	/nfs/dbraw/zinc/81/08/17/1071810817.db2.gz	JTHLDFMWLTXJPS-JPIRQXTESA-N	-1	0	417.392	-2.210	20	30		HAEDRM
N#Cc1cccc(CCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1	ZINC001182344207	1071813083	/nfs/dbraw/zinc/81/30/83/1071813083.db2.gz	ZNGKAWJCOHJUMJ-BTAUDXDXSA-N	-1	0	416.408	-1.766	20	30		HAEDRM
N#Cc1cccc(CCC(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1	ZINC001182344215	1071813251	/nfs/dbraw/zinc/81/32/51/1071813251.db2.gz	ZNGKAWJCOHJUMJ-JPIRQXTESA-N	-1	0	416.408	-1.766	20	30		HAEDRM
C[C@H](C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)c1ccc(C#N)cc1	ZINC001182800539	1071815641	/nfs/dbraw/zinc/81/56/41/1071815641.db2.gz	TYNFADCLBOQHET-NFFWDHAMSA-N	-1	0	416.408	-1.595	20	30		HAEDRM
C[C@@H](C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)c1ccc(C#N)cc1	ZINC001182800544	1071815729	/nfs/dbraw/zinc/81/57/29/1071815729.db2.gz	TYNFADCLBOQHET-PLRKWIJKSA-N	-1	0	416.408	-1.595	20	30		HAEDRM
C[C@@H](C(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)c1ccc(C#N)cc1	ZINC001182800546	1071815559	/nfs/dbraw/zinc/81/55/59/1071815559.db2.gz	TYNFADCLBOQHET-QTCBLRKYSA-N	-1	0	416.408	-1.595	20	30		HAEDRM
C[C@H](C(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)c1ccc(C#N)cc1	ZINC001182800548	1071815528	/nfs/dbraw/zinc/81/55/28/1071815528.db2.gz	TYNFADCLBOQHET-TZUCMVDDSA-N	-1	0	416.408	-1.595	20	30		HAEDRM
N#Cc1ccc(OCC(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)cc1	ZINC001182920122	1071816965	/nfs/dbraw/zinc/81/69/65/1071816965.db2.gz	HHAMFJLZMMJTTI-DIAXPKBXSA-N	-1	0	418.380	-2.320	20	30		HAEDRM
N#Cc1ccc(OCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)cc1	ZINC001182920123	1071817004	/nfs/dbraw/zinc/81/70/04/1071817004.db2.gz	HHAMFJLZMMJTTI-GZENYHORSA-N	-1	0	418.380	-2.320	20	30		HAEDRM
[NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)Cn1cc(F)c(=O)[nH]c1=O	ZINC001183666590	1071821610	/nfs/dbraw/zinc/82/16/10/1071821610.db2.gz	SAOWQAABFOZFSC-SECBINFHSA-N	-1	0	400.325	-1.369	20	30		HAEDRM
[NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)Cn1cc(F)c(=O)[nH]c1=O	ZINC001183666604	1071821591	/nfs/dbraw/zinc/82/15/91/1071821591.db2.gz	SAOWQAABFOZFSC-VIFPVBQESA-N	-1	0	400.325	-1.369	20	30		HAEDRM
CCOC(=O)c1sc(S(=O)(=O)[N-][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)nc1C	ZINC001184978600	1071829664	/nfs/dbraw/zinc/82/96/64/1071829664.db2.gz	STOVZVXPKDQIMJ-SGIHWFKDSA-N	-1	0	412.442	-2.451	20	30		HAEDRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[N-]C#N)=CCS[C@H]12)c1csc(N)n1	ZINC001185591278	1071831688	/nfs/dbraw/zinc/83/16/88/1071831688.db2.gz	HMBAAMYTVPBWGP-DQBBSJBJSA-N	-1	0	407.437	-1.043	20	30		HAEDRM
CC(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-]	ZINC001186733292	1071851878	/nfs/dbraw/zinc/85/18/78/1071851878.db2.gz	SZJXEEVJVUUKBB-FXPVBKGRSA-N	-1	0	415.405	-1.015	20	30		HAEDRM
CC(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-]	ZINC001186733293	1071851653	/nfs/dbraw/zinc/85/16/53/1071851653.db2.gz	SZJXEEVJVUUKBB-KKZNHRDASA-N	-1	0	415.405	-1.015	20	30		HAEDRM
N#CCc1cccc(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1	ZINC001188689465	1071860080	/nfs/dbraw/zinc/86/00/80/1071860080.db2.gz	SYVNLWYTIYRAGD-FTQJZPFOSA-N	-1	0	402.381	-1.891	20	30		HAEDRM
N#CCc1cccc(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1	ZINC001188689475	1071860022	/nfs/dbraw/zinc/86/00/22/1071860022.db2.gz	SYVNLWYTIYRAGD-HVNMYJMUSA-N	-1	0	402.381	-1.891	20	30		HAEDRM
COc1ccc(C#N)c(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1	ZINC001189096600	1071862147	/nfs/dbraw/zinc/86/21/47/1071862147.db2.gz	VCMACGRKLINCLM-FTQJZPFOSA-N	-1	0	418.380	-2.076	20	30		HAEDRM
COc1ccc(C#N)c(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1	ZINC001189096604	1071862177	/nfs/dbraw/zinc/86/21/77/1071862177.db2.gz	VCMACGRKLINCLM-HVNMYJMUSA-N	-1	0	418.380	-2.076	20	30		HAEDRM
O=C[C@H]([N-]S(=O)(=O)Cc1ccccc1C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC001189545129	1071864145	/nfs/dbraw/zinc/86/41/45/1071864145.db2.gz	WBYUGQJJENXHGJ-UMSGYPCISA-N	-1	0	401.359	-1.233	20	30		HAEDRM
N#Cc1cccc(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1F	ZINC001190554827	1071866844	/nfs/dbraw/zinc/86/68/44/1071866844.db2.gz	MKKPNHMRQNRDFP-MNNAQAQOSA-N	-1	0	406.344	-1.946	20	30		HAEDRM
N#Cc1cccc(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1F	ZINC001190554828	1071867661	/nfs/dbraw/zinc/86/76/61/1071867661.db2.gz	MKKPNHMRQNRDFP-PDOXLSOOSA-N	-1	0	406.344	-1.946	20	30		HAEDRM
C=CCC1(S(=O)(=O)[N-]c2c(C(N)=O)ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	ZINC001190773059	1071868161	/nfs/dbraw/zinc/86/81/61/1071868161.db2.gz	PSPRBTUCEADXGB-IDTAVKCVSA-N	-1	0	402.429	-1.556	20	30		HAEDRM
N#Cc1cc(F)c(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c(F)c1	ZINC001191942824	1071871158	/nfs/dbraw/zinc/87/11/58/1071871158.db2.gz	BCOQOJNQDRGBAF-MNNAQAQOSA-N	-1	0	424.334	-1.807	20	30		HAEDRM
N#Cc1cc(F)c(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c(F)c1	ZINC001191942868	1071871303	/nfs/dbraw/zinc/87/13/03/1071871303.db2.gz	BCOQOJNQDRGBAF-PDOXLSOOSA-N	-1	0	424.334	-1.807	20	30		HAEDRM
COc1cc(C#N)ccc1C(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001192272581	1071871782	/nfs/dbraw/zinc/87/17/82/1071871782.db2.gz	FSKFWOKDNFXVKB-FTQJZPFOSA-N	-1	0	418.380	-2.076	20	30		HAEDRM
COc1cc(C#N)ccc1C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001192272582	1071871944	/nfs/dbraw/zinc/87/19/44/1071871944.db2.gz	FSKFWOKDNFXVKB-HVNMYJMUSA-N	-1	0	418.380	-2.076	20	30		HAEDRM
Cc1ncc(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)cc1C#N	ZINC001192301033	1071871844	/nfs/dbraw/zinc/87/18/44/1071871844.db2.gz	DIRCNKFTJGEHNE-CBLPJQPBSA-N	-1	0	403.369	-2.382	20	30		HAEDRM
Cc1ncc(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)cc1C#N	ZINC001192301034	1071871958	/nfs/dbraw/zinc/87/19/58/1071871958.db2.gz	DIRCNKFTJGEHNE-SKENRDBWSA-N	-1	0	403.369	-2.382	20	30		HAEDRM
Cc1cc(C#N)cc(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1	ZINC001195437187	1071881291	/nfs/dbraw/zinc/88/12/91/1071881291.db2.gz	MLVBNFVGAXBIBJ-FTQJZPFOSA-N	-1	0	402.381	-1.777	20	30		HAEDRM
Cc1cc(C#N)cc(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1	ZINC001195437188	1071881373	/nfs/dbraw/zinc/88/13/73/1071881373.db2.gz	MLVBNFVGAXBIBJ-HVNMYJMUSA-N	-1	0	402.381	-1.777	20	30		HAEDRM
CCc1cc(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)ccc1C#N	ZINC001197294879	1071887603	/nfs/dbraw/zinc/88/76/03/1071887603.db2.gz	YQDNBUHUMOSBQS-PAURTPPISA-N	-1	0	416.408	-1.523	20	30		HAEDRM
CCc1cc(C(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)ccc1C#N	ZINC001197294891	1071887672	/nfs/dbraw/zinc/88/76/72/1071887672.db2.gz	YQDNBUHUMOSBQS-UTGUJQJDSA-N	-1	0	416.408	-1.523	20	30		HAEDRM
CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)n2c(=N)nc(OS(=O)(=O)[O-])c(N)c2N)C1	ZINC001218603119	1072246188	/nfs/dbraw/zinc/24/61/88/1072246188.db2.gz	VDAGYSXUWXUFNZ-UHNVWZDZSA-N	-1	0	412.406	-2.945	20	30		HAEDRM
C#C[C@](C)(N)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC001218630881	1072246800	/nfs/dbraw/zinc/24/68/00/1072246800.db2.gz	GIBLJHJACJZWEB-AXHNKSDFSA-N	-1	0	424.310	-1.111	20	30		HAEDRM
C#C[C@](C)(N)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC001218630884	1072246560	/nfs/dbraw/zinc/24/65/60/1072246560.db2.gz	GIBLJHJACJZWEB-PPDNFWOQSA-N	-1	0	424.310	-1.111	20	30		HAEDRM
O=C1O[C@@H]2[C@H](Oc3[nH]c(=O)[nH]c(=O)c3N=C3C(=O)[N-]C(=O)NC3=O)[C@H]3C[C@@H]1[C@@H]2C3	ZINC001227473725	1072286561	/nfs/dbraw/zinc/28/65/61/1072286561.db2.gz	QFAUJPLQXSYTKU-AQCYNBHVSA-N	-1	0	403.307	-1.345	20	30		HAEDRM
O=C1O[C@H]2[C@H](Oc3[nH]c(=O)[nH]c(=O)c3N=C3C(=O)[N-]C(=O)NC3=O)[C@H]3C[C@@H]1[C@@H]2C3	ZINC001227473728	1072286800	/nfs/dbraw/zinc/28/68/00/1072286800.db2.gz	QFAUJPLQXSYTKU-KDUBMLPZSA-N	-1	0	403.307	-1.345	20	30		HAEDRM
O=C1O[C@H]2[C@H](Oc3[nH]c(=O)[nH]c(=O)c3N=C3C(=O)[N-]C(=O)NC3=O)[C@H]3C[C@H]1[C@@H]2C3	ZINC001227473733	1072286782	/nfs/dbraw/zinc/28/67/82/1072286782.db2.gz	QFAUJPLQXSYTKU-LWFAFUMWSA-N	-1	0	403.307	-1.345	20	30		HAEDRM
C#CCN(CC#C)Cc1cn(CCOCCNC(=O)COCCOCC(=O)[O-])nn1	ZINC001254088846	1072314627	/nfs/dbraw/zinc/31/46/27/1072314627.db2.gz	MSVHIUCQLRPLPF-UHFFFAOYSA-N	-1	0	421.454	-1.403	20	30		HAEDRM
C#CC[S@@](=O)Cc1cn(CCOCCNC(=O)COCCOCC(=O)[O-])nn1	ZINC001254090597	1072314529	/nfs/dbraw/zinc/31/45/29/1072314529.db2.gz	NLXBGKFHRQGVPC-MUUNZHRXSA-N	-1	0	416.456	-1.589	20	30		HAEDRM
C#CC[S@](=O)Cc1cn(CCOCCNC(=O)COCCOCC(=O)[O-])nn1	ZINC001254090598	1072314750	/nfs/dbraw/zinc/31/47/50/1072314750.db2.gz	NLXBGKFHRQGVPC-NDEPHWFRSA-N	-1	0	416.456	-1.589	20	30		HAEDRM
N#Cc1ccc(S(=O)(=O)[N-]c2c(C(N)=O)ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC001258039658	1072331497	/nfs/dbraw/zinc/33/14/97/1072331497.db2.gz	WPXUHWYYIWMTNN-XNIJJKJLSA-N	-1	0	423.407	-1.734	20	30		HAEDRM
N#Cc1ccc(S(=O)(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)cc1	ZINC001258174151	1072331509	/nfs/dbraw/zinc/33/15/09/1072331509.db2.gz	AGPRJDSGRPTGMR-SYLRKERUSA-N	-1	0	424.409	-2.536	20	30		HAEDRM
N#Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)cc1	ZINC001258174152	1072332312	/nfs/dbraw/zinc/33/23/12/1072332312.db2.gz	AGPRJDSGRPTGMR-VEGXAWMVSA-N	-1	0	424.409	-2.536	20	30		HAEDRM
N#Cc1ccccc1S(=O)(=O)[N-]c1c(C(N)=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC001258201410	1072332287	/nfs/dbraw/zinc/33/22/87/1072332287.db2.gz	AFUFOAXBTOEJGV-RVXWVPLUSA-N	-1	0	423.407	-1.734	20	30		HAEDRM
N#Cc1ccccc1S(=O)(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001258329250	1072332271	/nfs/dbraw/zinc/33/22/71/1072332271.db2.gz	FQDUXXOAYHJDND-JOLIMNQDSA-N	-1	0	424.409	-2.536	20	30		HAEDRM
N#Cc1ccccc1S(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001258329251	1072332318	/nfs/dbraw/zinc/33/23/18/1072332318.db2.gz	FQDUXXOAYHJDND-WECGXBHGSA-N	-1	0	424.409	-2.536	20	30		HAEDRM
N#Cc1cccc(S(=O)(=O)[N-]c2c(C(N)=O)ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	ZINC001259118664	1072334338	/nfs/dbraw/zinc/33/43/38/1072334338.db2.gz	VOVHOFWCTSFIMZ-XNIJJKJLSA-N	-1	0	423.407	-1.734	20	30		HAEDRM
N#Cc1cccc(S(=O)(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1	ZINC001259129055	1072334424	/nfs/dbraw/zinc/33/44/24/1072334424.db2.gz	WYMQVMOJFHEOEA-SYLRKERUSA-N	-1	0	424.409	-2.536	20	30		HAEDRM
N#Cc1cccc(S(=O)(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1	ZINC001259129057	1072334437	/nfs/dbraw/zinc/33/44/37/1072334437.db2.gz	WYMQVMOJFHEOEA-VEGXAWMVSA-N	-1	0	424.409	-2.536	20	30		HAEDRM
C=CCS(=O)(=O)[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC)[C@@H](O)[C@H]1O	ZINC001259923362	1072336856	/nfs/dbraw/zinc/33/68/56/1072336856.db2.gz	GINDODLNJSTOTE-BQVMBELUSA-N	-1	0	412.428	-1.491	20	30		HAEDRM
Cn1cc(S(=O)(=O)[N-]N=C2CCS(=O)(=O)c3ccccc32)c(=O)n(C)c1=O	ZINC001319311613	1072407851	/nfs/dbraw/zinc/40/78/51/1072407851.db2.gz	RHSYRGSRTAWJIZ-UHFFFAOYSA-N	-1	0	412.449	-1.056	20	30		HAEDRM
Cn1cc(S(=O)(=O)[N-]N=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n(C)c1=O	ZINC001340767437	1072478083	/nfs/dbraw/zinc/47/80/83/1072478083.db2.gz	ZSVNIWHLIQGBTF-UHFFFAOYSA-N	-1	0	400.438	-1.200	20	30		HAEDRM
N#Cc1c[n-]c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1=O	ZINC001459137131	1072512746	/nfs/dbraw/zinc/51/27/46/1072512746.db2.gz	LFUWOCFVLUCFCA-UHFFFAOYSA-N	-1	0	403.420	-1.059	20	30		HAEDRM
CCN(CC)S(=O)(=O)N1CCN(C(=O)CCn2cc(C#N)c(=O)[n-]c2=O)CC1	ZINC001471193599	1072532914	/nfs/dbraw/zinc/53/29/14/1072532914.db2.gz	HBELDJMUCBCSEC-UHFFFAOYSA-N	-1	0	412.472	-1.059	20	30		HAEDRM
C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc([N-]S(C)(=O)=O)nc2)CC1	ZINC001588199014	1072641505	/nfs/dbraw/zinc/64/15/05/1072641505.db2.gz	FLHRYGDHICHZRM-UHFFFAOYSA-N	-1	0	401.470	-1.322	20	30		HAEDRM
N#Cc1cn(C2CN(C(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)C2)c(=O)[n-]c1=O	ZINC001607489607	1072648741	/nfs/dbraw/zinc/64/87/41/1072648741.db2.gz	QWTULWJKGAPPPH-CYBMUJFWSA-N	-1	0	416.438	-1.615	20	30		HAEDRM
N#Cc1cn(C2CN(C(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)C2)c(=O)[n-]c1=O	ZINC001607489615	1072648733	/nfs/dbraw/zinc/64/87/33/1072648733.db2.gz	QWTULWJKGAPPPH-ZDUSSCGKSA-N	-1	0	416.438	-1.615	20	30		HAEDRM
N#Cc1cn(CCC(=O)N2CCC(N3CCS(=O)(=O)CC3)CC2)c(=O)[n-]c1=O	ZINC001624097815	1072675432	/nfs/dbraw/zinc/67/54/32/1072675432.db2.gz	QZVZYRWGULEOLS-UHFFFAOYSA-N	-1	0	409.468	-1.068	20	30		HAEDRM
CN1CCN(C(=O)N2CCN(C(=O)CCn3cc(C#N)c(=O)[n-]c3=O)CC2)CC1	ZINC001627214059	1072682862	/nfs/dbraw/zinc/68/28/62/1072682862.db2.gz	BJDZNZVZTJEZOT-UHFFFAOYSA-N	-1	0	403.443	-1.278	20	30		HAEDRM
N#Cc1cn(CCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c(=O)[n-]c1=O	ZINC001629191096	1072687996	/nfs/dbraw/zinc/68/79/96/1072687996.db2.gz	UAJPXLSNVGGDPR-UHFFFAOYSA-N	-1	0	404.427	-1.786	20	30		HAEDRM
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