smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1	ZINC000001653135	551688067	/nfs/dbraw/zinc/68/80/67/551688067.db2.gz	POUFKWZWHMIGCI-UHFFFAOYSA-N	-2	3	502.574	3.205	50	10		KGCAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1	ZINC000001817833	551708163	/nfs/dbraw/zinc/70/81/63/551708163.db2.gz	WEBOKEGMURHITG-UHFFFAOYSA-N	-2	3	541.586	3.224	50	10		KGCAHL
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])c([N-]S(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])cc1	ZINC000002820005	552196891	/nfs/dbraw/zinc/19/68/91/552196891.db2.gz	DCUNFKNLESYKRE-UHFFFAOYSA-N	-4	3	504.542	3.301	50	10		KGCAHL
O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1	ZINC000003190614	552302049	/nfs/dbraw/zinc/30/20/49/552302049.db2.gz	ZNVNQRBHVROZRQ-OZVIIMIRSA-N	-2	3	539.102	3.416	50	10		KGCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1[N+](=O)[O-]	ZINC000006142800	552544217	/nfs/dbraw/zinc/54/42/17/552544217.db2.gz	NOOGNXVJWVNPTJ-KRWDZBQOSA-N	-3	3	520.438	3.276	50	10		KGCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1[N+](=O)[O-]	ZINC000006142800	552544215	/nfs/dbraw/zinc/54/42/15/552544215.db2.gz	NOOGNXVJWVNPTJ-KRWDZBQOSA-N	-2	3	520.438	3.276	50	10		KGCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1[N+](=O)[O-]	ZINC000006142801	552544253	/nfs/dbraw/zinc/54/42/53/552544253.db2.gz	NOOGNXVJWVNPTJ-QGZVFWFLSA-N	-3	3	520.438	3.276	50	10		KGCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1[N+](=O)[O-]	ZINC000006142801	552544251	/nfs/dbraw/zinc/54/42/51/552544251.db2.gz	NOOGNXVJWVNPTJ-QGZVFWFLSA-N	-2	3	520.438	3.276	50	10		KGCAHL
COc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2)cc1	ZINC000008424787	553014477	/nfs/dbraw/zinc/01/44/77/553014477.db2.gz	CSSAIRFZSMMDLH-JCMHNJIXSA-N	-2	3	506.540	3.383	50	10		KGCAHL
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000008430099	553020743	/nfs/dbraw/zinc/02/07/43/553020743.db2.gz	NZLAVQCAEGGCAR-HKWRFOASSA-N	-2	3	506.540	3.383	50	10		KGCAHL
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000015722582	553534917	/nfs/dbraw/zinc/53/49/17/553534917.db2.gz	FXWSMESDZQNRFW-HKWRFOASSA-N	-2	3	506.540	3.383	50	10		KGCAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)cc1	ZINC000015722843	553535087	/nfs/dbraw/zinc/53/50/87/553535087.db2.gz	IUHKZEZDROAHCB-JWGURIENSA-N	-2	3	506.540	3.465	50	10		KGCAHL
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000015722926	553535326	/nfs/dbraw/zinc/53/53/26/553535326.db2.gz	KOPAOHWHPXYDNC-CYVLTUHYSA-N	-2	3	506.540	3.383	50	10		KGCAHL
COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1O	ZINC000096221573	553730569	/nfs/dbraw/zinc/73/05/69/553730569.db2.gz	RLTONJMTKLLTQE-LBPRGKRZSA-N	-2	3	508.435	3.446	50	10	biogenic	KGCAHL
COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1O	ZINC000096221575	553730725	/nfs/dbraw/zinc/73/07/25/553730725.db2.gz	RLTONJMTKLLTQE-GFCCVEGCSA-N	-2	3	508.435	3.446	50	10	biogenic	KGCAHL
COC(=O)C[C@@H](c1cccc(OCC(N)=O)c1)c1c2oc(-c3ccccc3)cc([O-])c-2c([O-])c(O)c1=O	ZINC000096221763	553730916	/nfs/dbraw/zinc/73/09/16/553730916.db2.gz	CVEYXNJSNZBBCS-KRWDZBQOSA-N	-2	3	505.479	3.136	50	10	biogenic	KGCAHL
COC(=O)C[C@H](c1cccc(OCC(N)=O)c1)c1c2oc(-c3ccccc3)cc([O-])c-2c([O-])c(O)c1=O	ZINC000096221764	553730925	/nfs/dbraw/zinc/73/09/25/553730925.db2.gz	CVEYXNJSNZBBCS-QGZVFWFLSA-N	-2	3	505.479	3.136	50	10	biogenic	KGCAHL
COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCO2	ZINC000096222502	553731238	/nfs/dbraw/zinc/73/12/38/553731238.db2.gz	ODAZWSJHTCGBNN-LBPRGKRZSA-N	-2	3	506.419	3.461	50	10	biogenic	KGCAHL
COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCO2	ZINC000096222503	553731295	/nfs/dbraw/zinc/73/12/95/553731295.db2.gz	ODAZWSJHTCGBNN-GFCCVEGCSA-N	-2	3	506.419	3.461	50	10	biogenic	KGCAHL
CC(=O)O[C@@H]1NC(=S)N(c2ccc(C)cc2)C([O-])=C1C=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000097960955	553874354	/nfs/dbraw/zinc/87/43/54/553874354.db2.gz	IWSBVNXZLQSAJS-VSQVEQKJSA-N	-2	3	522.608	3.245	50	10		KGCAHL
CC(=O)O[C@@H]1NC(=S)N(c2ccc(C)cc2)C([O-])=C1C=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000097960956	553874400	/nfs/dbraw/zinc/87/44/00/553874400.db2.gz	IWSBVNXZLQSAJS-YYTVTGCCSA-N	-2	3	522.608	3.245	50	10		KGCAHL
CC(=O)O[C@H]1NC(=S)N(c2ccc(C)cc2)C([O-])=C1C=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000097960957	553874349	/nfs/dbraw/zinc/87/43/49/553874349.db2.gz	IWSBVNXZLQSAJS-SXCBWIKFSA-N	-2	3	522.608	3.245	50	10		KGCAHL
CC(=O)O[C@H]1NC(=S)N(c2ccc(C)cc2)C([O-])=C1C=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000097960958	553874423	/nfs/dbraw/zinc/87/44/23/553874423.db2.gz	IWSBVNXZLQSAJS-KOGNFMBASA-N	-2	3	522.608	3.245	50	10		KGCAHL
O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1	ZINC000097984742	554018285	/nfs/dbraw/zinc/01/82/85/554018285.db2.gz	ZNVNQRBHVROZRQ-HWWQOWPSSA-N	-2	3	539.102	3.416	50	10		KGCAHL
O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1	ZINC000097984743	554018165	/nfs/dbraw/zinc/01/81/65/554018165.db2.gz	ZNVNQRBHVROZRQ-XHBSWPGZSA-N	-2	3	539.102	3.416	50	10		KGCAHL
CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc(I)c1[O-]	ZINC000100072119	554202001	/nfs/dbraw/zinc/20/20/01/554202001.db2.gz	PCUOIVFHVHFZIY-NTUHNPAUSA-N	-2	3	576.128	3.462	50	10		KGCAHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1[O-]	ZINC000100235462	554258331	/nfs/dbraw/zinc/25/83/31/554258331.db2.gz	RMEGPUVYXQNHTJ-WUXMJOGZSA-N	-2	3	514.728	3.490	50	10		KGCAHL
CC(=O)C(C(C)=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000100323556	554307145	/nfs/dbraw/zinc/30/71/45/554307145.db2.gz	GBWRJYYIWUHHTA-UHFFFAOYSA-N	-2	3	576.565	3.366	50	10		KGCAHL
O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCN(C(=O)c2ccccc2OC(F)F)CC1	ZINC000102812598	555075350	/nfs/dbraw/zinc/07/53/50/555075350.db2.gz	FCDAYVKLTLIWAO-UHFFFAOYSA-N	-2	3	576.534	3.301	50	10		KGCAHL
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000103807578	555481944	/nfs/dbraw/zinc/48/19/44/555481944.db2.gz	NZLAVQCAEGGCAR-HMMYKYKNSA-N	-2	3	506.540	3.383	50	10		KGCAHL
COc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2)cc1	ZINC000103877201	571368547	/nfs/dbraw/zinc/36/85/47/571368547.db2.gz	CSSAIRFZSMMDLH-PXLXIMEGSA-N	-2	3	506.540	3.383	50	10		KGCAHL
COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(OC)c3)C2=O)c(OC)cc1Cl	ZINC000105725788	571408351	/nfs/dbraw/zinc/40/83/51/571408351.db2.gz	WLUMFJNXWCXCST-ONNFQVAWSA-N	-2	3	558.712	3.342	50	10		KGCAHL
COC(=O)C[C@H](c1ccc(OCC(N)=O)c(OC)c1)c1c2oc(-c3ccccc3)cc([O-])c-2c([O-])c(O)c1=O	ZINC000108448019	571424110	/nfs/dbraw/zinc/42/41/10/571424110.db2.gz	GVBKXEJCWMDMMU-MRXNPFEDSA-N	-2	3	535.505	3.145	50	10	biogenic	KGCAHL
COC(=O)C[C@@H](c1ccc(OCC(N)=O)c(OC)c1)c1c2oc(-c3ccccc3)cc([O-])c-2c([O-])c(O)c1=O	ZINC000108448022	571424080	/nfs/dbraw/zinc/42/40/80/571424080.db2.gz	GVBKXEJCWMDMMU-INIZCTEOSA-N	-2	3	535.505	3.145	50	10	biogenic	KGCAHL
COC(=O)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000108449947	571425038	/nfs/dbraw/zinc/42/50/38/571425038.db2.gz	ASKDPERAGYOOHZ-AWEZNQCLSA-N	-2	3	550.472	3.284	50	10	biogenic	KGCAHL
COC(=O)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000108449950	571425002	/nfs/dbraw/zinc/42/50/02/571425002.db2.gz	ASKDPERAGYOOHZ-CQSZACIVSA-N	-2	3	550.472	3.284	50	10	biogenic	KGCAHL
COC(=O)C[C@H](c1ccc(OC)c(OCC(N)=O)c1)c1c2oc(-c3ccccc3)cc([O-])c-2c([O-])c(O)c1=O	ZINC000108450883	571425536	/nfs/dbraw/zinc/42/55/36/571425536.db2.gz	ARYHFSYTDPWICV-MRXNPFEDSA-N	-2	3	535.505	3.145	50	10	biogenic	KGCAHL
COC(=O)C[C@@H](c1ccc(OC)c(OCC(N)=O)c1)c1c2oc(-c3ccccc3)cc([O-])c-2c([O-])c(O)c1=O	ZINC000108450886	571425470	/nfs/dbraw/zinc/42/54/70/571425470.db2.gz	ARYHFSYTDPWICV-INIZCTEOSA-N	-2	3	535.505	3.145	50	10	biogenic	KGCAHL
COC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC	ZINC000108451337	571425661	/nfs/dbraw/zinc/42/56/61/571425661.db2.gz	MVESRHHPGPESCX-AWEZNQCLSA-N	-2	3	550.472	3.284	50	10	biogenic	KGCAHL
COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC	ZINC000108451340	571425624	/nfs/dbraw/zinc/42/56/24/571425624.db2.gz	MVESRHHPGPESCX-CQSZACIVSA-N	-2	3	550.472	3.284	50	10	biogenic	KGCAHL
O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1	ZINC000195529188	1059137530	/nfs/dbraw/zinc/13/75/30/1059137530.db2.gz	ZNVNQRBHVROZRQ-HSMVNMDESA-N	-2	3	539.102	3.416	50	10		KGCAHL
COC(=O)COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC	ZINC000217637803	571601995	/nfs/dbraw/zinc/60/19/95/571601995.db2.gz	OVAGFCOIUYXHHV-AWEZNQCLSA-N	-2	3	550.472	3.284	50	10		KGCAHL
COC(=O)COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC	ZINC000217637893	571602118	/nfs/dbraw/zinc/60/21/18/571602118.db2.gz	OVAGFCOIUYXHHV-CQSZACIVSA-N	-2	3	550.472	3.284	50	10		KGCAHL
CN1CCN(C(=O)C[C@H](c2ccncc2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)CC1	ZINC000217752767	571602582	/nfs/dbraw/zinc/60/25/82/571602582.db2.gz	CHDZFRVQUVOZLK-LJQANCHMSA-N	-2	3	501.539	3.268	50	10		KGCAHL
CN1CCN(C(=O)C[C@@H](c2ccncc2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)CC1	ZINC000217752827	571602628	/nfs/dbraw/zinc/60/26/28/571602628.db2.gz	CHDZFRVQUVOZLK-IBGZPJMESA-N	-2	3	501.539	3.268	50	10		KGCAHL