smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(Cc2ccc(N(C)C)cc2[N-]S(=O)(=O)c2ccc(N)cc2)c([N-]S(=O)(=O)c2ccc(N)cc2)c1	ZINC000001593774	551685568	/nfs/dbraw/zinc/68/55/68/551685568.db2.gz	IFRVCUFUYUTTBP-UHFFFAOYSA-N	-2	3	594.763	4.175	40	10		KICBHL
O=c1c([O-])c2oc3c(O)c([O-])c(Br)cc3c(-c3ccccc3S(=O)(=O)[O-])c-2cc1Br	ZINC000005226106	552495743	/nfs/dbraw/zinc/49/57/43/552495743.db2.gz	NZBIQVXBGVBMFU-UHFFFAOYSA-N	-3	3	558.156	4.453	40	10		KICBHL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1	ZINC000006073838	552521765	/nfs/dbraw/zinc/52/17/65/552521765.db2.gz	FFSIIFSFZMPCMK-UHFFFAOYSA-N	-2	3	552.634	4.358	40	10		KICBHL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)ccc1Cl	ZINC000006142490	552543916	/nfs/dbraw/zinc/54/39/16/552543916.db2.gz	FDRSJZHWPAVQBJ-UHFFFAOYSA-N	-2	3	547.354	4.411	40	10		KICBHL
COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(Br)c(Br)c1[O-]	ZINC000038177179	554273904	/nfs/dbraw/zinc/27/39/04/554273904.db2.gz	XLZNPCCVLUXRQG-BJMVGYQFSA-N	-2	3	500.099	4.021	40	10		KICBHL
CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(I)c1[O-]	ZINC000059136310	554382334	/nfs/dbraw/zinc/38/23/34/554382334.db2.gz	YXJCTNVBSYOHLP-YRNVUSSQSA-N	-2	3	512.300	4.206	40	10		KICBHL
O=C1c2ccccc2C(=O)c2c(Nc3cccc(S(=O)(=O)[O-])c3)c(Nc3ccc(S(=O)(=O)[O-])cc3)cc([O-])c21	ZINC000100047204	554193774	/nfs/dbraw/zinc/19/37/74/554193774.db2.gz	QMRDMSWVJZPXDZ-UHFFFAOYSA-N	-3	3	566.569	4.148	40	10		KICBHL
CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1[O-]	ZINC000100195219	554245766	/nfs/dbraw/zinc/24/57/66/554245766.db2.gz	RMNJWTNBCFTKHF-QPEQYQDCSA-N	-2	3	526.206	4.147	40	10		KICBHL
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Cl)cc(I)c1[O-]	ZINC000100455646	554396323	/nfs/dbraw/zinc/39/63/23/554396323.db2.gz	BZZQXEUJXNAGBS-XGICHPGQSA-N	-2	3	563.598	4.244	40	10		KICBHL
CC1(C)CC(=O)C(c2cc([N-]S(=O)(=O)c3ccccc3)ccc2[N-]S(=O)(=O)c2ccccc2)=C([O-])C1	ZINC000100556600	554416343	/nfs/dbraw/zinc/41/63/43/554416343.db2.gz	ZYQGEHDINIISQU-UHFFFAOYSA-N	-3	3	526.636	4.330	40	10		KICBHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(Br)c(Br)c1[O-]	ZINC000101743767	554834251	/nfs/dbraw/zinc/83/42/51/554834251.db2.gz	INALQNRLHLELLV-KPKJPENVSA-N	-2	3	540.233	4.374	40	10		KICBHL
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Cl)cc(Br)c1[O-]	ZINC000101748349	554834438	/nfs/dbraw/zinc/83/44/38/554834438.db2.gz	IQBCBPOXIHSKBC-XGICHPGQSA-N	-2	3	516.598	4.402	40	10		KICBHL
O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000102732186	555024049	/nfs/dbraw/zinc/02/40/49/555024049.db2.gz	SEKXHFOHRWWZLY-ACRUOGEOSA-N	-2	3	510.300	4.114	40	10		KICBHL
O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000102732192	555024060	/nfs/dbraw/zinc/02/40/60/555024060.db2.gz	SEKXHFOHRWWZLY-HKBOAZHASA-N	-2	3	510.300	4.114	40	10		KICBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(Br)c(Br)c1[O-]	ZINC000103855599	571365985	/nfs/dbraw/zinc/36/59/85/571365985.db2.gz	NGMXHHUIQKEBHR-JXMROGBWSA-N	-2	3	544.196	4.286	40	10		KICBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N([C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc(I)c1[O-]	ZINC000104853792	571386947	/nfs/dbraw/zinc/38/69/47/571386947.db2.gz	ZZKCQGWFCSDDAB-SXZIUWBPSA-N	-2	3	550.393	4.072	40	10		KICBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc(I)c1[O-]	ZINC000104853796	571386939	/nfs/dbraw/zinc/38/69/39/571386939.db2.gz	ZZKCQGWFCSDDAB-BEQICNHGSA-N	-2	3	550.393	4.072	40	10		KICBHL
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(I)cc(I)c1[O-]	ZINC000150383380	571467707	/nfs/dbraw/zinc/46/77/07/571467707.db2.gz	ILLWEPDSJIRDST-XGICHPGQSA-N	-2	3	655.049	4.195	40	10		KICBHL
O=C([N-]N1C(=O)/C(=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)SC1=S)c1ccccc1Br	ZINC000150401057	571478116	/nfs/dbraw/zinc/47/81/16/571478116.db2.gz	SDOFWSZVGXJQIR-BUHFOSPRSA-N	-2	3	658.400	4.134	40	10		KICBHL
O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1[O-]	ZINC000408527195	572159718	/nfs/dbraw/zinc/15/97/18/572159718.db2.gz	FJPZORLNXLVZRM-KGENOOAVSA-N	-2	3	502.527	4.347	40	10		KICBHL
Cc1cccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4c(C)cc(C)cc4C)C3=O)cc2)c1	ZINC000408527420	572160212	/nfs/dbraw/zinc/16/02/12/572160212.db2.gz	DLLLXTKQYGYZSX-HZHRSRAPSA-N	-2	3	518.595	4.300	40	10		KICBHL
Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)C2=O)ccc1Br	ZINC000408527990	572162389	/nfs/dbraw/zinc/16/23/89/572162389.db2.gz	DTWCGHYVYNHBSE-XSFVSMFZSA-N	-2	3	555.410	4.137	40	10		KICBHL
COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O	ZINC000408529774	572169455	/nfs/dbraw/zinc/16/94/55/572169455.db2.gz	HWOVQXKBRNOGHN-RCCKNPSSSA-N	-2	3	534.594	4.000	40	10		KICBHL
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2cc(C)c(Br)cc2C)C1=O	ZINC000408530904	572174044	/nfs/dbraw/zinc/17/40/44/572174044.db2.gz	JUEGGPRSODYMBV-XMHGGMMESA-N	-2	3	599.463	4.454	40	10		KICBHL
COc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4c(C)cc(C)cc4C)C3=O)cc2)cc1	ZINC000408531604	572176746	/nfs/dbraw/zinc/17/67/46/572176746.db2.gz	KXKPHVBDWHLTTR-HZHRSRAPSA-N	-2	3	534.594	4.000	40	10		KICBHL
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1NC=C1C(=O)[N-]C(=O)N(c2c(C)cc(C)cc2C)C1=O	ZINC000408532700	572180576	/nfs/dbraw/zinc/18/05/76/572180576.db2.gz	QUDWMQVMHDQYPO-PXLXIMEGSA-N	-2	3	548.621	4.308	40	10		KICBHL
O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/NN1C(=O)c2cccc3cc([O-])cc(c32)C1=O	ZINC000408534107	572185283	/nfs/dbraw/zinc/18/52/83/572185283.db2.gz	UVONBIAOJIAOBO-WGOQTCKBSA-N	-2	3	576.609	4.281	40	10		KICBHL
CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2OC)C1=O	ZINC000408534232	572185629	/nfs/dbraw/zinc/18/56/29/572185629.db2.gz	PTNCSIWUUWZJER-HMMYKYKNSA-N	-2	3	599.463	4.400	40	10		KICBHL
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O	ZINC000408534769	572186951	/nfs/dbraw/zinc/18/69/51/572186951.db2.gz	RBTQXUFFMYAJPF-NBVRZTHBSA-N	-2	3	540.985	4.037	40	10		KICBHL
O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000408536058	572190222	/nfs/dbraw/zinc/19/02/22/572190222.db2.gz	VMYGLHIDXDYXCD-HAVVHWLPSA-N	-2	3	512.547	4.219	40	10		KICBHL
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)C1=O	ZINC000408536724	572192087	/nfs/dbraw/zinc/19/20/87/572192087.db2.gz	XOYRRPYNCMNDCN-OQKWZONESA-N	-2	3	542.573	4.228	40	10		KICBHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4CC)C3=O)cc2)cc1	ZINC000408536728	572192192	/nfs/dbraw/zinc/19/21/92/572192192.db2.gz	XPUXXVOQZDBZSO-HAVVHWLPSA-N	-2	3	534.594	4.027	40	10		KICBHL
Cc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4)C3=O)cc2)cc1	ZINC000408536976	572192896	/nfs/dbraw/zinc/19/28/96/572192896.db2.gz	YPGODLMSUNTEGB-KGENOOAVSA-N	-2	3	569.437	4.446	40	10		KICBHL
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O	ZINC000408537011	572193341	/nfs/dbraw/zinc/19/33/41/572193341.db2.gz	YTZHIIVHURYDAK-XMHGGMMESA-N	-2	3	585.436	4.146	40	10		KICBHL
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(c2c(C)cc(C)cc2C)C1=O	ZINC000408537156	572193833	/nfs/dbraw/zinc/19/38/33/572193833.db2.gz	ZIQFWYZWESUROG-RCCKNPSSSA-N	-2	3	548.621	4.308	40	10		KICBHL