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-]c2ccccc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	ZINC000001807204	551704719	/nfs/dbraw/zinc/70/47/19/551704719.db2.gz	OCPKOPHWUIZPTB-UHFFFAOYSA-N	-2	1	502.574	3.205	50	0		KGAAML
CCCCNC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Br)c2)cc1	ZINC000002645362	552144606	/nfs/dbraw/zinc/14/46/06/552144606.db2.gz	XAXLACSTHXOUNS-UHFFFAOYSA-N	-2	1	520.427	3.047	50	0		KGAAML
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[n-]n3)c2)nc1OCCO	ZINC000003954692	552423933	/nfs/dbraw/zinc/42/39/33/552423933.db2.gz	TUYWTLTWNJOZNY-UHFFFAOYSA-N	-2	1	605.637	3.210	50	0	investigational	KGAAML
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[n-]3)c2)nc1OCCO	ZINC000003954692	552423931	/nfs/dbraw/zinc/42/39/31/552423931.db2.gz	TUYWTLTWNJOZNY-UHFFFAOYSA-N	-2	1	605.637	3.210	50	0	investigational	KGAAML
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1Cl	ZINC000008637238	553106220	/nfs/dbraw/zinc/10/62/20/553106220.db2.gz	FPMQPCOPGADDAK-UHFFFAOYSA-N	-2	1	509.997	3.307	50	0		KGAAML
CCOC(=O)c1[n-]n(C(=O)Nc2ccc(OC)cc2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2	ZINC000008653806	553108060	/nfs/dbraw/zinc/10/80/60/553108060.db2.gz	XGMZKPTXMBDOEP-WMZOPIPTSA-N	-2	1	504.421	3.039	50	0		KGAAML
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1	ZINC000008686840	553116055	/nfs/dbraw/zinc/11/60/55/553116055.db2.gz	ZSJKAORSOXTEOY-UHFFFAOYSA-N	-2	1	558.059	3.181	50	0		KGAAML
O=C([O-])c1ccccc1NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1	ZINC000012564326	553396255	/nfs/dbraw/zinc/39/62/55/553396255.db2.gz	ULIYLNOJFBCITN-UHFFFAOYSA-N	-3	1	510.933	3.338	50	0		KGAAML
Cc1c(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3)c2)c(=O)n(-c2ccccc2)n1C	ZINC000012694072	553413173	/nfs/dbraw/zinc/41/31/73/553413173.db2.gz	DDUSSNQCKUCGME-UHFFFAOYSA-N	-2	1	506.540	3.236	50	0		KGAAML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)cc(=O)[n-]3)cc2)n1	ZINC000018254495	553611615	/nfs/dbraw/zinc/61/16/15/553611615.db2.gz	FWWBBJITWXULEM-UHFFFAOYSA-N	-2	1	508.585	3.067	50	0		KGAAML
Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985177	553885487	/nfs/dbraw/zinc/88/54/87/553885487.db2.gz	KMRDGJGXOISOBR-UHFFFAOYSA-N	-2	1	504.572	3.159	50	0		KGAAML
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)c1	ZINC000032985202	553885875	/nfs/dbraw/zinc/88/58/75/553885875.db2.gz	AZYAPGPPMYYFSW-UHFFFAOYSA-N	-2	1	518.599	3.467	50	0		KGAAML
CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Br)s4)ccc3n2)CC1	ZINC000032985215	553885990	/nfs/dbraw/zinc/88/59/90/553885990.db2.gz	PSTJOYSSTWOFLT-UHFFFAOYSA-N	-2	1	511.423	3.310	50	0		KGAAML
Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)cc1C	ZINC000032985224	553886044	/nfs/dbraw/zinc/88/60/44/553886044.db2.gz	KGGQIWDHIPWJSO-UHFFFAOYSA-N	-2	1	518.599	3.467	50	0		KGAAML
CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985238	553886037	/nfs/dbraw/zinc/88/60/37/553886037.db2.gz	SXMWNTHXHGWRQU-UHFFFAOYSA-N	-2	1	518.599	3.413	50	0		KGAAML
Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ncccn4)CC3)cc(C(=O)[O-])c2c1	ZINC000032985249	553886225	/nfs/dbraw/zinc/88/62/25/553886225.db2.gz	ADRIOTBWOXPBHE-UHFFFAOYSA-N	-2	1	504.572	3.159	50	0		KGAAML
Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ncccn4)CC3)cc(C(=O)[O-])c2c1	ZINC000032985262	553886283	/nfs/dbraw/zinc/88/62/83/553886283.db2.gz	JLXYYIGZCGGVHE-UHFFFAOYSA-N	-2	1	522.562	3.298	50	0		KGAAML
Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)c1	ZINC000032985276	553886322	/nfs/dbraw/zinc/88/63/22/553886322.db2.gz	JWFJDZMXZHDPNV-UHFFFAOYSA-N	-2	1	504.572	3.159	50	0		KGAAML
Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)c1	ZINC000032985290	553886199	/nfs/dbraw/zinc/88/61/99/553886199.db2.gz	NDHBNMOVQWLVFW-UHFFFAOYSA-N	-2	1	518.599	3.467	50	0		KGAAML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1I	ZINC000059620400	554413670	/nfs/dbraw/zinc/41/36/70/554413670.db2.gz	ZRHDBCHURRMQQY-UHFFFAOYSA-N	-2	1	551.409	3.358	50	0		KGAAML
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1OC	ZINC000095601367	553705355	/nfs/dbraw/zinc/70/53/55/553705355.db2.gz	XAUPKYZUMNRSLI-RMKNXTFCSA-N	-2	1	545.035	3.430	50	0		KGAAML
O=C([O-])c1ccc(COc2c(I)cc(/C=C3\NC(=O)[N-]C3=O)cc2I)cc1	ZINC000097960207	553869296	/nfs/dbraw/zinc/86/92/96/553869296.db2.gz	UEOZNJFNUHCZFR-AUWJEWJLSA-N	-2	1	590.111	3.353	50	0		KGAAML
COc1ccccc1NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(/C=C/C(=O)[O-])cc(OC)c2OC)c1	ZINC000097980946	553991304	/nfs/dbraw/zinc/99/13/04/553991304.db2.gz	VFLCUNBANMRQST-VAWYXSNFSA-N	-2	1	548.595	3.412	50	0		KGAAML
CCOC(=O)c1[n-]n(C(=O)Nc2ccc(OC)cc2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2	ZINC000100914101	554519326	/nfs/dbraw/zinc/51/93/26/554519326.db2.gz	XGMZKPTXMBDOEP-SJLPKXTDSA-N	-2	1	504.421	3.039	50	0		KGAAML
CCOC(=O)c1[n-]n(C(=O)Nc2ccc(OC)cc2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2	ZINC000100914103	554519344	/nfs/dbraw/zinc/51/93/44/554519344.db2.gz	XGMZKPTXMBDOEP-AEFFLSMTSA-N	-2	1	504.421	3.039	50	0		KGAAML
CCOC(=O)c1[n-]n(C(=O)Nc2ccc(OC)cc2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2	ZINC000100914104	554519384	/nfs/dbraw/zinc/51/93/84/554519384.db2.gz	XGMZKPTXMBDOEP-FUHWJXTLSA-N	-2	1	504.421	3.039	50	0		KGAAML
O=c1c(C(c2cccc(Br)c2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2	ZINC000101100076	554586827	/nfs/dbraw/zinc/58/68/27/554586827.db2.gz	MYWWNEMKSXOVBJ-ZDUSSCGKSA-N	-2	1	535.445	3.146	50	0		KGAAML
O=c1c(C(c2cccc(Br)c2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2	ZINC000101100078	554586855	/nfs/dbraw/zinc/58/68/55/554586855.db2.gz	MYWWNEMKSXOVBJ-CYBMUJFWSA-N	-2	1	535.445	3.146	50	0		KGAAML
COc1cc(NC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)c(C(=O)[O-])cc1OC	ZINC000101430239	554770359	/nfs/dbraw/zinc/77/03/59/554770359.db2.gz	YAQIPBSCUBDWQI-HXUWFJFHSA-N	-2	1	528.568	3.065	50	0		KGAAML
COc1cc(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)c(C(=O)[O-])cc1OC	ZINC000101430244	554770433	/nfs/dbraw/zinc/77/04/33/554770433.db2.gz	YAQIPBSCUBDWQI-FQEVSTJZSA-N	-2	1	528.568	3.065	50	0		KGAAML
CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4C)ccc3n2)CC1	ZINC000102314617	554911146	/nfs/dbraw/zinc/91/11/46/554911146.db2.gz	PARJVVUNXSTOHT-UHFFFAOYSA-N	-2	1	539.658	3.081	50	0		KGAAML
Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(CC(=O)NC(C)(C)C)CC3)cc(C(=O)[O-])c2c1	ZINC000102314624	554911035	/nfs/dbraw/zinc/91/10/35/554911035.db2.gz	LQDRBDXBNIRWJY-UHFFFAOYSA-N	-2	1	539.658	3.079	50	0		KGAAML
O=C([O-])c1cc(N2CCN(c3ncccn3)CC2)nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc21	ZINC000102314738	554911064	/nfs/dbraw/zinc/91/10/64/554911064.db2.gz	BBTRRBJJYADNSF-UHFFFAOYSA-N	-2	1	526.525	3.129	50	0		KGAAML
CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(C)c4)ccc3n2)CC1	ZINC000102314814	554911425	/nfs/dbraw/zinc/91/14/25/554911425.db2.gz	DIFFQADLVUFPPD-UHFFFAOYSA-N	-2	1	539.658	3.081	50	0		KGAAML
Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CC(=O)NC(C)(C)C)CC4)cc(C(=O)[O-])c3c2)c1	ZINC000102314816	554911406	/nfs/dbraw/zinc/91/14/06/554911406.db2.gz	IMWUKNRYBVRVPZ-UHFFFAOYSA-N	-2	1	539.658	3.079	50	0		KGAAML
O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000102503993	554943982	/nfs/dbraw/zinc/94/39/82/554943982.db2.gz	XLICQKQNUSRDHZ-SFHVURJKSA-N	-2	1	534.619	3.182	50	0		KGAAML
O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000102503997	554944004	/nfs/dbraw/zinc/94/40/04/554944004.db2.gz	XLICQKQNUSRDHZ-GOSISDBHSA-N	-2	1	534.619	3.182	50	0		KGAAML
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1OC	ZINC000102972877	1059129162	/nfs/dbraw/zinc/12/91/62/1059129162.db2.gz	XAUPKYZUMNRSLI-TWGQIWQCSA-N	-2	1	545.035	3.430	50	0		KGAAML
COc1ccccc1NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(/C=C\C(=O)[O-])cc(OC)c2OC)c1	ZINC000102973012	1059129132	/nfs/dbraw/zinc/12/91/32/1059129132.db2.gz	VFLCUNBANMRQST-QXMHVHEDSA-N	-2	1	548.595	3.412	50	0		KGAAML
O=C(C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000103002278	555201890	/nfs/dbraw/zinc/20/18/90/555201890.db2.gz	ZHZHRJYCMRFFEU-UHFFFAOYSA-N	-2	1	595.284	3.264	50	0		KGAAML
Cc1c(F)cccc1[N-]S(=O)(=O)c1ccc(OCCn2cnnn2)c(S(=O)(=O)[N-]c2cccc(F)c2C)c1	ZINC000104496005	571381205	/nfs/dbraw/zinc/38/12/05/571381205.db2.gz	QLDGBGSUGSNTMS-UHFFFAOYSA-N	-2	1	564.596	3.249	50	0		KGAAML
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C([O-])=C3C(=O)C(C)=NN3c3ccccc3)cc2)cc1	ZINC000150625616	571523670	/nfs/dbraw/zinc/52/36/70/571523670.db2.gz	RIJNIPFPHJMTAS-KYJUHHDHSA-N	-2	1	704.721	3.407	50	0		KGAAML
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C([O-])=C3C(=O)C(C)=NN3c3ccccc3)cc2)cc1	ZINC000150625620	571523721	/nfs/dbraw/zinc/52/37/21/571523721.db2.gz	RIJNIPFPHJMTAS-IHLOFXLRSA-N	-2	1	704.721	3.407	50	0		KGAAML
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C([O-])=C3C(=O)C(C)=NN3c3ccccc3)cc2)cc1	ZINC000150625624	571523676	/nfs/dbraw/zinc/52/36/76/571523676.db2.gz	RIJNIPFPHJMTAS-XZWHSSHBSA-N	-2	1	704.721	3.407	50	0		KGAAML
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C([O-])=C3C(=O)C(C)=NN3c3ccccc3)cc2)cc1	ZINC000150625627	571523644	/nfs/dbraw/zinc/52/36/44/571523644.db2.gz	RIJNIPFPHJMTAS-LOYHVIPDSA-N	-2	1	704.721	3.407	50	0		KGAAML
O=C([O-])c1cccc(C(=O)N2CCC([C@@H]3c4[nH]cnc4CCN3C(=O)c3cccc(C(=O)[O-])c3)CC2)c1	ZINC000675011779	1059085061	/nfs/dbraw/zinc/08/50/61/1059085061.db2.gz	CCLXLAUHIQRNJS-HSZRJFAPSA-N	-2	1	502.527	3.098	50	0		KGAAML
O=C([O-])c1cccc(C(=O)N2CCC([C@H]3c4[nH]cnc4CCN3C(=O)c3cccc(C(=O)[O-])c3)CC2)c1	ZINC000675011780	1059085509	/nfs/dbraw/zinc/08/55/09/1059085509.db2.gz	CCLXLAUHIQRNJS-QHCPKHFHSA-N	-2	1	502.527	3.098	50	0		KGAAML