smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)[O-])o3)C2=O)cc1	ZINC000032099607	556416118	/nfs/dbraw/zinc/41/61/18/556416118.db2.gz	BZKFUSGSFTVUKC-UNOMPAQXSA-N	-2	1	481.302	4.431	40	10		JICBML
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)c(Cl)c1[O-]	ZINC000408898017	570067584	/nfs/dbraw/zinc/06/75/84/570067584.db2.gz	KLYJABHXFGDYHI-IZZDOVSWSA-N	-2	1	486.105	4.137	40	10		JICBML
Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(Cl)c(C(=O)[O-])c1	ZINC000016160721	520894922	/nfs/dbraw/zinc/89/49/22/520894922.db2.gz	JWFRXZWCAMTDAD-DHDCSXOGSA-N	-2	1	481.677	4.361	40	10		JICBML
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408531797	570188277	/nfs/dbraw/zinc/18/82/77/570188277.db2.gz	REWHGNWJKWZCAP-NVNXTCNLSA-N	-2	1	480.361	4.224	40	10		JICBML
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)c(Cl)c1[O-]	ZINC000408854544	570056113	/nfs/dbraw/zinc/05/61/13/570056113.db2.gz	HYGLSVIRLPSWNB-NTUHNPAUSA-N	-2	1	479.714	4.100	40	10		JICBML
O=C1C=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C(=NNc3cccc4ccccc43)C(O)=C12	ZINC000100134232	569753489	/nfs/dbraw/zinc/75/34/89/569753489.db2.gz	NMBIMCYCRFBUAF-DQRAZIAOSA-N	-2	1	474.472	4.313	40	10	in-vitro	JICBML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cccc2ccccc21	ZINC000100134232	569753491	/nfs/dbraw/zinc/75/34/91/569753491.db2.gz	NMBIMCYCRFBUAF-DQRAZIAOSA-N	-3	1	474.472	4.313	40	10	in-vitro	JICBML
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(Br)c(Cl)c1[O-]	ZINC000408895286	570066955	/nfs/dbraw/zinc/06/69/55/570066955.db2.gz	DQBGVGHNVACHJI-MDWZMJQESA-N	-2	1	479.714	4.182	40	10		JICBML
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Br)c3[O-])C2=O)cc1C	ZINC000408780549	570041419	/nfs/dbraw/zinc/04/14/19/570041419.db2.gz	DHGIXOVHIHJBAO-VGOFMYFVSA-N	-2	1	494.139	4.200	40	10		JICBML
Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1Cc1cccc(C(=O)[O-])c1	ZINC000108982782	569860129	/nfs/dbraw/zinc/86/01/29/569860129.db2.gz	CEJXIYNRDMTTTC-HAHDFKILSA-N	-2	1	451.482	4.158	40	10		JICBML
CC(=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000112297255	569861281	/nfs/dbraw/zinc/86/12/81/569861281.db2.gz	RSSOZTKLONGUJU-JCMHNJIXSA-N	-2	1	465.510	4.130	40	10		JICBML
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)c(Cl)c1[O-]	ZINC000408853627	570055985	/nfs/dbraw/zinc/05/59/85/570055985.db2.gz	VHXNSCOKKGMMDZ-RIYZIHGNSA-N	-2	1	493.741	4.490	40	10		JICBML
CCN(CC)c1ccc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)c(O)c1	ZINC000256081044	570107123	/nfs/dbraw/zinc/10/71/23/570107123.db2.gz	LDQGUZFHJKOWGX-UHFFFAOYSA-N	-2	1	495.535	4.006	40	10		JICBML
O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2\SC(=S)[N-]C2=O)cc1	ZINC000408533646	570189092	/nfs/dbraw/zinc/18/90/92/570189092.db2.gz	ZRQKOAASZXKRFJ-NVNXTCNLSA-N	-2	1	450.335	4.215	40	10		JICBML
O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Br)cc(Br)c1[O-]	ZINC000016398891	527080537	/nfs/dbraw/zinc/08/05/37/527080537.db2.gz	NPWDBFMYLLMPMX-XGICHPGQSA-N	-2	1	472.520	4.032	40	10		JICBML
CCN(CC)c1ccc(NN=C2C(O)=C3C(=O)C=C(S(=O)(=O)[O-])C=C3C=C2S(=O)(=O)[O-])cc1	ZINC000100495818	569762172	/nfs/dbraw/zinc/76/21/72/569762172.db2.gz	OTSPYZDKVBQITH-QURGRASLSA-N	-2	1	495.535	4.006	40	10		JICBML
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(I)c3[O-])C2=O)cc1	ZINC000083318113	569708588	/nfs/dbraw/zinc/70/85/88/569708588.db2.gz	IUPVNQNKJAKPEG-NTUHNPAUSA-N	-2	1	482.661	4.465	40	10		JICBML
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)c(Cl)c1[O-]	ZINC000408895807	570067047	/nfs/dbraw/zinc/06/70/47/570067047.db2.gz	FRTPQOKRUMDXHU-NTUHNPAUSA-N	-2	1	479.714	4.100	40	10		JICBML
O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=S)[N-]C3=O)cc2I)cc1	ZINC000408787829	570043539	/nfs/dbraw/zinc/04/35/39/570043539.db2.gz	ABFLYQBJQIRSDB-OVCLIPMQSA-N	-2	1	497.335	4.057	40	10		JICBML
O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)cc(Br)c1[O-]	ZINC000016427978	527081353	/nfs/dbraw/zinc/08/13/53/527081353.db2.gz	LAZNDDORGAJZHF-SDQBBNPISA-N	-2	1	472.520	4.032	40	10		JICBML
Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccc(C(=O)[O-])cc1	ZINC000108982786	569860126	/nfs/dbraw/zinc/86/01/26/569860126.db2.gz	MSKFXMXZXHHNLU-HAHDFKILSA-N	-2	1	451.482	4.158	40	10		JICBML
O=C1C=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C(=NNc3cccc4ccccc43)C(O)=C12	ZINC000261143437	570167279	/nfs/dbraw/zinc/16/72/79/570167279.db2.gz	NMBIMCYCRFBUAF-UHFFFAOYSA-N	-2	1	474.472	4.313	40	10		JICBML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cccc2ccccc21	ZINC000261143437	570167280	/nfs/dbraw/zinc/16/72/80/570167280.db2.gz	NMBIMCYCRFBUAF-UHFFFAOYSA-N	-3	1	474.472	4.313	40	10		JICBML
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(Br)c(Cl)c1[O-]	ZINC000059336665	195397501	/nfs/dbraw/zinc/39/75/01/195397501.db2.gz	PZXSGAGZIVBOAM-KPKJPENVSA-N	-2	1	483.677	4.012	40	10		JICBML
CCN(CC)c1ccc(NN=C2C(O)=C3C(=O)C=C(S(=O)(=O)[O-])C=C3C=C2S(=O)(=O)[O-])cc1	ZINC000025694223	556230504	/nfs/dbraw/zinc/23/05/04/556230504.db2.gz	OTSPYZDKVBQITH-DQRAZIAOSA-N	-2	1	495.535	4.006	40	10		JICBML
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)c(Cl)c1[O-]	ZINC000408897966	570067633	/nfs/dbraw/zinc/06/76/33/570067633.db2.gz	JXDUAZROHOZQIF-RIYZIHGNSA-N	-2	1	493.741	4.490	40	10		JICBML
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Br)c3[O-])C2=O)c1	ZINC000059426645	569603529	/nfs/dbraw/zinc/60/35/29/569603529.db2.gz	BYAZIANQBCUNOU-VGOFMYFVSA-N	-2	1	494.139	4.200	40	10		JICBML