smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=CC(=O)C=CC1=NNc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1	ZINC000004803984	557598991	/nfs/dbraw/zinc/59/89/91/557598991.db2.gz	YZFWSTBMVHBZBC-VHEBQXMUSA-N	-2	0	422.440	3.763	40	10		HHCBRL
Cc1cccc(N2C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C(=O)[N-]C2=S)c1	ZINC000015012991	558700975	/nfs/dbraw/zinc/70/09/75/558700975.db2.gz	BWWGBSWDKXRQKR-GPLLRDDGSA-N	-2	0	410.451	3.519	40	10		HHCBRL
Cc1ccccc1NN=C1c2ccc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=O	ZINC000004804146	557599183	/nfs/dbraw/zinc/59/91/83/557599183.db2.gz	ABTIMDCFDYKWSF-VHEBQXMUSA-N	-2	0	422.440	3.763	40	10		HHCBRL
Cc1cc(N)ccc1/N=N/c1cc2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]	ZINC000004821656	557603326	/nfs/dbraw/zinc/60/33/26/557603326.db2.gz	NQWNQOXOVDNBIR-FMQUCBEESA-N	-2	0	421.456	3.639	40	10		HHCBRL
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)o1	ZINC000009259592	557832905	/nfs/dbraw/zinc/83/29/05/557832905.db2.gz	HYSUWEHSSGNRER-PDGQHHTCSA-N	-2	0	422.437	3.748	40	10		HHCBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21	ZINC000100062294	560723815	/nfs/dbraw/zinc/72/38/15/560723815.db2.gz	GQCUEANXEKPQGU-KHOFPDMRSA-N	-2	0	424.438	3.667	40	10		HHCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2=O)cc1	ZINC000083318099	558833614	/nfs/dbraw/zinc/83/36/14/558833614.db2.gz	VJBCMJIUEKTCHQ-NTUHNPAUSA-N	-2	0	401.762	3.769	40	10		HHCBRL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S	ZINC000027530445	569366110	/nfs/dbraw/zinc/36/61/10/569366110.db2.gz	YYJUTHLBHROJKD-VUUNSECVSA-N	-2	0	420.295	3.513	40	10		HHCBRL
CCCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)SC1=S	ZINC000009234120	557831152	/nfs/dbraw/zinc/83/11/52/557831152.db2.gz	YDRWJXZQAWPMQX-OQLLNIDSSA-N	-2	0	417.464	3.954	40	10		HHCBRL
Cc1cc(N)ccc1/N=N\c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1	ZINC000017324283	558827025	/nfs/dbraw/zinc/82/70/25/558827025.db2.gz	LKAKVHLFQWPGQR-VXPUYCOJSA-N	-2	0	421.456	3.639	40	10		HHCBRL
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])c(O)c1	ZINC000016160738	558774246	/nfs/dbraw/zinc/77/42/46/558774246.db2.gz	KSVMPPNIYYBYOY-DHDCSXOGSA-N	-2	0	416.231	3.571	40	10		HHCBRL
Cc1ccccc1NN=C1c2ccc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=O	ZINC000104366767	559160619	/nfs/dbraw/zinc/16/06/19/559160619.db2.gz	ABTIMDCFDYKWSF-HNENSFHCSA-N	-2	0	422.440	3.763	40	10		HHCBRL
O=C([O-])c1cc(Cl)ccc1-c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)o1	ZINC000004604712	557571569	/nfs/dbraw/zinc/57/15/69/557571569.db2.gz	MYLHPCDQOTUIBW-BOPFTXTBSA-N	-2	0	408.797	3.760	40	10		HHCBRL
Cc1ccc(NN=C2C(=O)C=Cc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)cc1	ZINC000004804144	557599179	/nfs/dbraw/zinc/59/91/79/557599179.db2.gz	GZXCWYAKEMPOQS-VHEBQXMUSA-N	-2	0	422.440	3.763	40	10		HHCBRL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c1	ZINC000005371019	557647588	/nfs/dbraw/zinc/64/75/88/557647588.db2.gz	TWYPLUWOKWHHJZ-LHHJGKSTSA-N	-2	0	403.412	3.628	40	10		HHCBRL
CC1=CC(=O)C=CC1=NNc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1	ZINC000104366338	559160611	/nfs/dbraw/zinc/16/06/11/559160611.db2.gz	YZFWSTBMVHBZBC-HNENSFHCSA-N	-2	0	422.440	3.763	40	10		HHCBRL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C\c3c[nH]c4ccccc34)SC2=S)c1	ZINC000008820682	557810358	/nfs/dbraw/zinc/81/03/58/557810358.db2.gz	KRSMDNQGEKDBQW-LZYBPNLTSA-N	-2	0	424.459	3.970	40	10		HHCBRL
Cc1cccc(N2C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C(=O)[N-]C2=S)c1	ZINC000015012993	558701071	/nfs/dbraw/zinc/70/10/71/558701071.db2.gz	BWWGBSWDKXRQKR-MFVBVHDHSA-N	-2	0	410.451	3.519	40	10		HHCBRL
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000016160714	558774325	/nfs/dbraw/zinc/77/43/25/558774325.db2.gz	HAFNQMAKUFCAFX-JYRVWZFOSA-N	-2	0	417.765	3.581	40	10		HHCBRL
Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21	ZINC000015013951	558701397	/nfs/dbraw/zinc/70/13/97/558701397.db2.gz	YNHQZMMVHVDVNH-YBEGLDIGSA-N	-2	0	405.435	3.548	40	10		HHCBRL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C\C=C\c3ccco3)SC2=S)c1	ZINC000005371028	557647586	/nfs/dbraw/zinc/64/75/86/557647586.db2.gz	ZZUYOTBZGXYBKU-GSPDUGTFSA-N	-2	0	401.421	3.638	40	10		HHCBRL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S	ZINC000027530444	569366137	/nfs/dbraw/zinc/36/61/37/569366137.db2.gz	YYJUTHLBHROJKD-OTXQMUPVSA-N	-2	0	420.295	3.513	40	10		HHCBRL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000023422993	568509726	/nfs/dbraw/zinc/50/97/26/568509726.db2.gz	VBMJEMPBXAREMT-MDWZMJQESA-N	-2	0	411.370	3.514	40	10		HHCBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21	ZINC000104370016	559160631	/nfs/dbraw/zinc/16/06/31/559160631.db2.gz	GQCUEANXEKPQGU-UGNPLGLKSA-N	-3	0	424.438	3.667	40	10		HHCBRL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)c1	ZINC000408766383	560629967	/nfs/dbraw/zinc/62/99/67/560629967.db2.gz	DBKJXYRHKBBHCG-AWNIVKPZSA-N	-2	0	405.237	3.982	40	10		HHCBRL
CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)SC1=S	ZINC000409337942	560712434	/nfs/dbraw/zinc/71/24/34/560712434.db2.gz	ABCPRODTDVPUJK-ZSOIEALJSA-N	-2	0	403.437	3.564	40	10		HHCBRL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000038187924	558639589	/nfs/dbraw/zinc/63/95/89/558639589.db2.gz	LYTOMTSCDNDJLF-RIYZIHGNSA-N	-2	0	411.370	3.514	40	10		HHCBRL
Cc1cc(N)ccc1/N=N\c1cc2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]	ZINC000017352473	558827153	/nfs/dbraw/zinc/82/71/53/558827153.db2.gz	NQWNQOXOVDNBIR-VXPUYCOJSA-N	-2	0	421.456	3.639	40	10		HHCBRL
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000408853765	560647632	/nfs/dbraw/zinc/64/76/32/560647632.db2.gz	RKJTWLAFWLQJMM-UXBLZVDNSA-N	-2	0	411.241	3.669	40	10		HHCBRL
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)o1	ZINC000408960277	560657806	/nfs/dbraw/zinc/65/78/06/560657806.db2.gz	KPBBGAKRVHMPQA-LDADJPATSA-N	-2	0	416.389	3.620	40	10		HHCBRL
O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1[S-]	ZINC000004607024	132280084	/nfs/dbraw/zinc/28/00/84/132280084.db2.gz	LAHUPCLPEAIUKU-XFXZXTDPSA-N	-2	0	407.373	3.573	40	10		HHCBRL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C(=O)[O-])ccc3OCC)C2=O)cc1	ZINC000016691693	558800109	/nfs/dbraw/zinc/80/01/09/558800109.db2.gz	PYPJOIZIRSZQHS-ATVHPVEESA-N	-2	0	424.409	3.689	40	10		HHCBRL
O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3cccnc3)C2=O)o1	ZINC000015013712	558701262	/nfs/dbraw/zinc/70/12/62/558701262.db2.gz	WWXGTIMEKLWIGO-YBEGLDIGSA-N	-2	0	403.350	3.547	40	10		HHCBRL
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)o2)c1	ZINC000409398832	560720748	/nfs/dbraw/zinc/72/07/48/560720748.db2.gz	DFJLPZGNHCWQRL-WJDWOHSUSA-N	-2	0	408.797	3.760	40	10		HHCBRL
O=C([O-])C1=CC(=NNc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C=CC1=O	ZINC000004194760	557527467	/nfs/dbraw/zinc/52/74/67/557527467.db2.gz	FESOWBQMOCAPBN-VHEBQXMUSA-N	-2	0	404.429	3.763	40	10	in-man	HHCBRL
CC(C)=CCc1c(=O)cc2oc3cc([O-])c(O)c(CCC(C)(C)O)c3c(O)c-2c1[O-]	ZINC000014727630	558665054	/nfs/dbraw/zinc/66/50/54/558665054.db2.gz	HLOCLVMUASBDDP-UHFFFAOYSA-N	-2	0	414.454	3.981	40	10	endogenous,in-man	HHCBRL
Cc1cc(N)ccc1/N=N\c1cc2c(cccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000013586631	558545700	/nfs/dbraw/zinc/54/57/00/558545700.db2.gz	XXZDPVOWJBCNQC-VXPUYCOJSA-N	-2	0	421.456	3.639	40	10		HHCBRL
O=C([O-])c1ccc(-n2cccc2C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1	ZINC000015013803	558701249	/nfs/dbraw/zinc/70/12/49/558701249.db2.gz	WPDNGBFAIBAUHF-AQTBWJFISA-N	-2	0	401.378	3.682	40	10		HHCBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1NN=C1C=C(Cl)C=C(S(=O)(=O)[O-])C1=O	ZINC000255975324	568774433	/nfs/dbraw/zinc/77/44/33/568774433.db2.gz	GWRGTTDDDGIZMG-UHFFFAOYSA-N	-2	0	408.823	3.907	40	10		HHCBRL
Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[n-]n(-c2ccc(C(=O)[O-])cc2)c1=O	ZINC000408757644	558754497	/nfs/dbraw/zinc/75/44/97/558754497.db2.gz	OHFRCQQQOYAQLY-DEDYPNTBSA-N	-2	0	415.453	3.906	40	10		HHCBRL
CCCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)C1=O	ZINC000409347788	560713156	/nfs/dbraw/zinc/71/31/56/560713156.db2.gz	QWULQGMGOYHDAX-OQLLNIDSSA-N	-2	0	401.396	3.789	40	10		HHCBRL
O=C([O-])c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1	ZINC000408850593	560647190	/nfs/dbraw/zinc/64/71/90/560647190.db2.gz	OUMFFJKQPRKASX-DHZHZOJOSA-N	-2	0	421.261	3.523	40	10		HHCBRL
Cc1cc(N)ccc1/N=N/c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1	ZINC000004707580	569293128	/nfs/dbraw/zinc/29/31/28/569293128.db2.gz	LKAKVHLFQWPGQR-FMQUCBEESA-N	-2	0	421.456	3.639	40	10		HHCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1	ZINC000002301494	132251934	/nfs/dbraw/zinc/25/19/34/132251934.db2.gz	DQEDMBUQJNJGRF-LDADJPATSA-N	-2	0	416.389	3.620	40	10		HHCBRL
Cc1cc(N)ccc1/N=N/c1cc2c(cccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000004707344	557585275	/nfs/dbraw/zinc/58/52/75/557585275.db2.gz	XXZDPVOWJBCNQC-FMQUCBEESA-N	-2	0	421.456	3.639	40	10	in-vivo	HHCBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21	ZINC000104370022	559160616	/nfs/dbraw/zinc/16/06/16/559160616.db2.gz	GQCUEANXEKPQGU-ZREAOVPFSA-N	-3	0	424.438	3.667	40	10		HHCBRL
O=C([O-])C1=CC(=NNc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C=CC1=O	ZINC000104090939	559157937	/nfs/dbraw/zinc/15/79/37/559157937.db2.gz	FESOWBQMOCAPBN-HNENSFHCSA-N	-2	0	404.429	3.763	40	10		HHCBRL
Cc1ccc(NN=C2C(=O)C=Cc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)cc1	ZINC000104366762	559160635	/nfs/dbraw/zinc/16/06/35/559160635.db2.gz	GZXCWYAKEMPOQS-HNENSFHCSA-N	-2	0	422.440	3.763	40	10		HHCBRL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Cl)c3[O-])C2=O)cc1	ZINC000409047391	560669732	/nfs/dbraw/zinc/66/97/32/560669732.db2.gz	MLGDTHSHRBYZST-RIYZIHGNSA-N	-2	0	421.236	3.764	40	10		HHCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Cl)c3[O-])C2=O)cc1C	ZINC000409043801	560669253	/nfs/dbraw/zinc/66/92/53/560669253.db2.gz	AODIWZWEKWGUAV-VGOFMYFVSA-N	-2	0	405.237	3.982	40	10		HHCBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21	ZINC000100062297	560723798	/nfs/dbraw/zinc/72/37/98/560723798.db2.gz	GQCUEANXEKPQGU-VEGAHXMMSA-N	-2	0	424.438	3.667	40	10		HHCBRL