smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C(=O)C(=Cn1c(=O)cc([O-])[nH]c1=S)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001637220	557277972	/nfs/dbraw/zinc/27/79/72/557277972.db2.gz	VVXNRRJUPLWPJB-JXMROGBWSA-N	-1	0	405.344	0.037	40	30		HCEBRM
C[C@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21	ZINC000004879577	557609179	/nfs/dbraw/zinc/60/91/79/557609179.db2.gz	SRPCXEFYFVDUFQ-JPTZLNLOSA-N	-1	0	401.371	0.246	40	30		HCEBRM
C[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21	ZINC000004879578	557609202	/nfs/dbraw/zinc/60/92/02/557609202.db2.gz	SRPCXEFYFVDUFQ-VAVZRELBSA-N	-1	0	401.371	0.246	40	30		HCEBRM
C[C@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21	ZINC000004879581	557609218	/nfs/dbraw/zinc/60/92/18/557609218.db2.gz	SRPCXEFYFVDUFQ-RYBGSHSMSA-N	-1	0	401.371	0.246	40	30		HCEBRM
COC(=O)C(=O)C(=Cn1c(=O)cc([O-])[nH]c1=S)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000008665135	557799269	/nfs/dbraw/zinc/79/92/69/557799269.db2.gz	VVXNRRJUPLWPJB-YFHOEESVSA-N	-1	0	405.344	0.037	40	30		HCEBRM
Cc1cc(C)nc(NC(=NCCc2cnc[nH]2)NC([O-])=CSc2nnnn2C)n1	ZINC000014729883	558665135	/nfs/dbraw/zinc/66/51/35/558665135.db2.gz	UGZWXFUYBZMHOH-UHFFFAOYSA-N	-1	0	415.487	0.259	40	30		HCEBRM
COc1nc(N=NCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc(N2CCOCC2)n1	ZINC000016248179	558780666	/nfs/dbraw/zinc/78/06/66/558780666.db2.gz	SVHMJDBXCGCWTJ-LZYBPNLTSA-N	-1	0	420.342	0.685	40	30		HCEBRM
O=[N+]([O-])c1cc(C=[NH+][N-]c2nnn[n-]2)c(N2CCOCC2)cc1N1CCOCC1	ZINC000016383109	558789044	/nfs/dbraw/zinc/78/90/44/558789044.db2.gz	VJLSQIYEWYUOIG-GZTJUZNOSA-N	-1	0	403.403	0.227	40	30		HCEBRM
Cc1ccc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)[O-])c1	ZINC000021986453	526222988	/nfs/dbraw/zinc/22/29/88/526222988.db2.gz	FPINROOCCOBTCE-AWEZNQCLSA-N	-1	0	423.451	0.756	40	30		HCEBRM
Cc1ccc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)[O-])c1	ZINC000021986455	526222311	/nfs/dbraw/zinc/22/23/11/526222311.db2.gz	FPINROOCCOBTCE-CQSZACIVSA-N	-1	0	423.451	0.756	40	30		HCEBRM
COc1cc(/C=N/Nc2nc(=O)c(C)n[n-]2)ccc1OCC(=O)N1CCOCC1	ZINC000024036806	568510297	/nfs/dbraw/zinc/51/02/97/568510297.db2.gz	BBDOVQJGXCGDQE-VXLYETTFSA-N	-1	0	402.411	0.166	40	30		HCEBRM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4C[C@H]3C[C@@H]12	ZINC000059364526	558934634	/nfs/dbraw/zinc/93/46/34/558934634.db2.gz	XDVCLKFLRAWGIT-QJBAFNDPSA-N	-1	0	414.414	0.121	40	30		HCEBRM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4C[C@H]3C[C@H]12	ZINC000059364527	558934583	/nfs/dbraw/zinc/93/45/83/558934583.db2.gz	XDVCLKFLRAWGIT-SLQXZUKBSA-N	-1	0	414.414	0.121	40	30		HCEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4C[C@H]3C[C@H]12	ZINC000059364530	558934610	/nfs/dbraw/zinc/93/46/10/558934610.db2.gz	XDVCLKFLRAWGIT-QPOZSOFGSA-N	-1	0	414.414	0.121	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101306031	559144981	/nfs/dbraw/zinc/14/49/81/559144981.db2.gz	FGFSDGGPUFKKEF-CGDQWCRFSA-N	-1	0	402.425	0.528	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101306033	527613970	/nfs/dbraw/zinc/61/39/70/527613970.db2.gz	FGFSDGGPUFKKEF-VPRNNGAHSA-N	-1	0	402.425	0.528	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101306037	559144964	/nfs/dbraw/zinc/14/49/64/559144964.db2.gz	FGFSDGGPUFKKEF-QIDLRVTFSA-N	-1	0	402.425	0.528	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101306041	559144947	/nfs/dbraw/zinc/14/49/47/559144947.db2.gz	FGFSDGGPUFKKEF-CQXJFRPQSA-N	-1	0	402.425	0.528	40	30		HCEBRM
COc1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101306877	524533196	/nfs/dbraw/zinc/53/31/96/524533196.db2.gz	QNNWTPBJOSLIIV-JUZOZWJJSA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306880	559145047	/nfs/dbraw/zinc/14/50/47/559145047.db2.gz	QNNWTPBJOSLIIV-LYLMFYLZSA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101306885	559145039	/nfs/dbraw/zinc/14/50/39/559145039.db2.gz	QNNWTPBJOSLIIV-ZCVVHXNJSA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306894	559145109	/nfs/dbraw/zinc/14/51/09/559145109.db2.gz	QNNWTPBJOSLIIV-WIYJTWHSSA-N	-1	0	414.461	0.398	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000101309512	527614343	/nfs/dbraw/zinc/61/43/43/527614343.db2.gz	DEBWFGVFCMCRFH-NMYYYKRWSA-N	-1	0	420.415	0.667	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000101309513	527613877	/nfs/dbraw/zinc/61/38/77/527613877.db2.gz	DEBWFGVFCMCRFH-UOCPZWJTSA-N	-1	0	420.415	0.667	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000101309514	559145270	/nfs/dbraw/zinc/14/52/70/559145270.db2.gz	DEBWFGVFCMCRFH-ZJJJRPFJSA-N	-1	0	420.415	0.667	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000101309515	559145249	/nfs/dbraw/zinc/14/52/49/559145249.db2.gz	DEBWFGVFCMCRFH-APPTVTTBSA-N	-1	0	420.415	0.667	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2	ZINC000101309680	559145263	/nfs/dbraw/zinc/14/52/63/559145263.db2.gz	IBWQGSSUDUVFIO-YCJXXJCESA-N	-1	0	402.494	0.373	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@@H]1C2	ZINC000101309681	559145276	/nfs/dbraw/zinc/14/52/76/559145276.db2.gz	IBWQGSSUDUVFIO-CJAGMJCESA-N	-1	0	402.494	0.373	40	30		HCEBRM
COc1cccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313386	559145717	/nfs/dbraw/zinc/14/57/17/559145717.db2.gz	RWHUQHQWLAIAIH-MSPKJWORSA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1cccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313389	559145759	/nfs/dbraw/zinc/14/57/59/559145759.db2.gz	RWHUQHQWLAIAIH-NOTNZGAASA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1cccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313392	559145761	/nfs/dbraw/zinc/14/57/61/559145761.db2.gz	RWHUQHQWLAIAIH-OCWZUINPSA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1cccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313396	559145756	/nfs/dbraw/zinc/14/57/56/559145756.db2.gz	RWHUQHQWLAIAIH-AHIOURIWSA-N	-1	0	414.461	0.398	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000101314165	559145749	/nfs/dbraw/zinc/14/57/49/559145749.db2.gz	CZLHHICPDSVCQA-ZZJCVSNXSA-N	-1	0	416.452	0.524	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000101314168	527613642	/nfs/dbraw/zinc/61/36/42/527613642.db2.gz	CZLHHICPDSVCQA-UZXCTNKVSA-N	-1	0	416.452	0.524	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000101314169	559145840	/nfs/dbraw/zinc/14/58/40/559145840.db2.gz	CZLHHICPDSVCQA-TXXBVZAJSA-N	-1	0	416.452	0.524	40	30		HCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000101314171	559145821	/nfs/dbraw/zinc/14/58/21/559145821.db2.gz	CZLHHICPDSVCQA-USHDUVECSA-N	-1	0	416.452	0.524	40	30		HCEBRM
Cc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314620	524915883	/nfs/dbraw/zinc/91/58/83/524915883.db2.gz	AWQPIQCPWCCXRJ-ZZJCVSNXSA-N	-1	0	416.452	0.837	40	30		HCEBRM
Cc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314623	559145874	/nfs/dbraw/zinc/14/58/74/559145874.db2.gz	AWQPIQCPWCCXRJ-UZXCTNKVSA-N	-1	0	416.452	0.837	40	30		HCEBRM
Cc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314625	559145865	/nfs/dbraw/zinc/14/58/65/559145865.db2.gz	AWQPIQCPWCCXRJ-TXXBVZAJSA-N	-1	0	416.452	0.837	40	30		HCEBRM
Cc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314629	559145834	/nfs/dbraw/zinc/14/58/34/559145834.db2.gz	AWQPIQCPWCCXRJ-USHDUVECSA-N	-1	0	416.452	0.837	40	30		HCEBRM
COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318704	559146354	/nfs/dbraw/zinc/14/63/54/559146354.db2.gz	FGNHEMLVQGBKSH-MSPKJWORSA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318707	559146347	/nfs/dbraw/zinc/14/63/47/559146347.db2.gz	FGNHEMLVQGBKSH-NOTNZGAASA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318710	559146373	/nfs/dbraw/zinc/14/63/73/559146373.db2.gz	FGNHEMLVQGBKSH-OCWZUINPSA-N	-1	0	414.461	0.398	40	30		HCEBRM
COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318713	559146390	/nfs/dbraw/zinc/14/63/90/559146390.db2.gz	FGNHEMLVQGBKSH-AHIOURIWSA-N	-1	0	414.461	0.398	40	30		HCEBRM
CS(=O)(=O)OC1C2CC(C1OS(C)(=O)=O)C(c1ccccc1)C2C(=O)[O-]	ZINC000104051657	559157507	/nfs/dbraw/zinc/15/75/07/559157507.db2.gz	LKKQCCFGXKTKKV-MTWVNVMRSA-N	-1	0	404.462	0.810	40	30		HCEBRM
CS(=O)(=O)O[C@H]1[C@@H]2C[C@@H]([C@@H](c3ccccc3)[C@H]2C(=O)[O-])[C@@H]1OS(C)(=O)=O	ZINC000104051663	559157484	/nfs/dbraw/zinc/15/74/84/559157484.db2.gz	LKKQCCFGXKTKKV-RHTUOURWSA-N	-1	0	404.462	0.810	40	30		HCEBRM
CC(=NN1CN([C@H](C)C(=O)[O-])P(N(CCO)CCO)N=C1N)c1cccs1	ZINC000301054516	568877978	/nfs/dbraw/zinc/87/79/78/568877978.db2.gz	YEGFCBABZPKRPS-ISZNTPMXSA-N	-1	0	416.444	0.558	40	30		HCEBRM
CC(=NN1CN([C@@H](C)C(=O)[O-])P(N(CCO)CCO)N=C1N)c1cccs1	ZINC000301054517	568877969	/nfs/dbraw/zinc/87/79/69/568877969.db2.gz	YEGFCBABZPKRPS-ZPVYTRKOSA-N	-1	0	416.444	0.558	40	30		HCEBRM
NC(=S)NNC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O	ZINC000408740511	557806295	/nfs/dbraw/zinc/80/62/95/557806295.db2.gz	GQYIQKDPRDQZPI-PDMWYYABSA-N	-1	0	400.283	0.632	40	30		HCEBRM
NC(=S)NNC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O	ZINC000408740513	557806281	/nfs/dbraw/zinc/80/62/81/557806281.db2.gz	GQYIQKDPRDQZPI-SDUWKLLGSA-N	-1	0	400.283	0.632	40	30		HCEBRM
COc1cc(/C=N/NC(N)=S)cc(I)c1OCC(=O)[O-]	ZINC000408904847	560651807	/nfs/dbraw/zinc/65/18/07/560651807.db2.gz	PLZQGZFZYYDWFO-LNKIKWGQSA-N	-1	0	409.205	0.930	40	30		HCEBRM
CN1c2ccccc2C(=N[N-]c2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O	ZINC000409222764	560698935	/nfs/dbraw/zinc/69/89/35/560698935.db2.gz	CIAWTTZQVQDQMB-LFVJCYFKSA-N	-1	0	424.465	0.337	40	30		HCEBRM
CC1CCN(S(=O)([O-])=C2C=CC(=NC(=O)CSc3nnnn3C)C=C2)CC1	ZINC000409415957	560723565	/nfs/dbraw/zinc/72/35/65/560723565.db2.gz	ICMJWRPGVJHNNB-UHFFFAOYSA-N	-1	0	410.525	0.973	40	30		HCEBRM
N#Cc1cccc(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575422022	569026027	/nfs/dbraw/zinc/02/60/27/569026027.db2.gz	KLEDHQQIFBGRFW-DLBZAZTESA-N	-1	0	408.457	0.617	40	30		HCEBRM
N#Cc1cccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575422028	569026056	/nfs/dbraw/zinc/02/60/56/569026056.db2.gz	KLEDHQQIFBGRFW-IAGOWNOFSA-N	-1	0	408.457	0.617	40	30		HCEBRM
N#Cc1cccc(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575422029	569026058	/nfs/dbraw/zinc/02/60/58/569026058.db2.gz	KLEDHQQIFBGRFW-IRXDYDNUSA-N	-1	0	408.457	0.617	40	30		HCEBRM
N#Cc1cccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575422031	569026064	/nfs/dbraw/zinc/02/60/64/569026064.db2.gz	KLEDHQQIFBGRFW-SJORKVTESA-N	-1	0	408.457	0.617	40	30		HCEBRM
N#Cc1cccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)c1	ZINC000575422038	569026061	/nfs/dbraw/zinc/02/60/61/569026061.db2.gz	KOSOSMPPLPXYGH-DLBZAZTESA-N	-1	0	407.473	0.929	40	30		HCEBRM
N#Cc1cccc(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)c1	ZINC000575422039	569026091	/nfs/dbraw/zinc/02/60/91/569026091.db2.gz	KOSOSMPPLPXYGH-IAGOWNOFSA-N	-1	0	407.473	0.929	40	30		HCEBRM
N#Cc1cccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)c1	ZINC000575422040	569026082	/nfs/dbraw/zinc/02/60/82/569026082.db2.gz	KOSOSMPPLPXYGH-IRXDYDNUSA-N	-1	0	407.473	0.929	40	30		HCEBRM
N#Cc1cccc(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)c1	ZINC000575422041	569026024	/nfs/dbraw/zinc/02/60/24/569026024.db2.gz	KOSOSMPPLPXYGH-SJORKVTESA-N	-1	0	407.473	0.929	40	30		HCEBRM
O=C(/C=C/c1ccc(O)cc1O)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000584578878	569048667	/nfs/dbraw/zinc/04/86/67/569048667.db2.gz	FHHWZXPPMLAZCK-ZWWHPAGKSA-N	-1	0	418.398	0.173	40	30		HCEBRM
N#CCN1CCC[C@H]1c1ccnc([N-]c2nc(C(=O)N3CCNC(=O)C3)cs2)n1	ZINC000585292984	559125469	/nfs/dbraw/zinc/12/54/69/559125469.db2.gz	BKIGVZSALCDXLK-AWEZNQCLSA-N	-1	0	412.479	0.909	40	30		HCEBRM
N#CCN1CCC[C@@H]1c1ccnc([N-]c2nc(C(=O)N3CCNC(=O)C3)cs2)n1	ZINC000585292988	559125459	/nfs/dbraw/zinc/12/54/59/559125459.db2.gz	BKIGVZSALCDXLK-CQSZACIVSA-N	-1	0	412.479	0.909	40	30		HCEBRM