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)c1ccc(S(=O)(=O)NCCCc2c(C)nc(NS(=O)(=O)c3ccc(C(C)=O)cc3)[n-]c2=O)cc1	ZINC000004633006	552469145	/nfs/dbraw/zinc/46/91/45/552469145.db2.gz	RRVRYTHMZXAPIU-UHFFFAOYSA-N	-1	1	546.627	2.195	40	0		KEABMM
NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2Cl)cc1	ZINC000020032883	553666604	/nfs/dbraw/zinc/66/66/04/553666604.db2.gz	CAVFFMBGMKPCAU-UHFFFAOYSA-N	-1	1	509.993	2.483	40	0		KEABMM
NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)CC1	ZINC000022610424	553748520	/nfs/dbraw/zinc/74/85/20/553748520.db2.gz	RLJBGYCVOYZWKZ-LJQANCHMSA-N	-1	1	502.531	2.328	40	0		KEABMM
NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)CC1	ZINC000022610426	553748538	/nfs/dbraw/zinc/74/85/38/553748538.db2.gz	RLJBGYCVOYZWKZ-IBGZPJMESA-N	-1	1	502.531	2.328	40	0		KEABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCCC1	ZINC000026114818	553816170	/nfs/dbraw/zinc/81/61/70/553816170.db2.gz	YHSMWJZVNBEUNM-UHFFFAOYSA-N	-1	1	525.674	2.466	40	0		KEABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCOCC1	ZINC000026117779	553816777	/nfs/dbraw/zinc/81/67/77/553816777.db2.gz	FKFRVFIUPGSWDV-UHFFFAOYSA-N	-1	1	525.674	2.466	40	0		KEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc(C(=O)OC)c1	ZINC000026117899	553816745	/nfs/dbraw/zinc/81/67/45/553816745.db2.gz	HOMKSAHHBQGBJF-UHFFFAOYSA-N	-1	1	508.574	2.255	40	0		KEABMM
CC(C)(C)OC(=O)CN(CC[N-]C(=O)C(F)(F)F)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C	ZINC000038995376	554278198	/nfs/dbraw/zinc/27/81/98/554278198.db2.gz	FBVPJOYSURPZDJ-UHFFFAOYSA-N	-1	1	541.608	2.294	40	0	in-vitro	KEABMM
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000040399853	554284322	/nfs/dbraw/zinc/28/43/22/554284322.db2.gz	OKZJBXJJLLTIDT-KRWDZBQOSA-N	-1	1	521.486	2.160	40	0		KEABMM
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000040399855	554284294	/nfs/dbraw/zinc/28/42/94/554284294.db2.gz	OKZJBXJJLLTIDT-QGZVFWFLSA-N	-1	1	521.486	2.160	40	0		KEABMM
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4OC)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000040400045	554284618	/nfs/dbraw/zinc/28/46/18/554284618.db2.gz	TXCGMUZVPCWMBE-HNNXBMFYSA-N	-1	1	521.486	2.160	40	0		KEABMM
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccccc4OC)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000040400047	554284538	/nfs/dbraw/zinc/28/45/38/554284538.db2.gz	TXCGMUZVPCWMBE-OAHLLOKOSA-N	-1	1	521.486	2.160	40	0		KEABMM
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000040400415	554284825	/nfs/dbraw/zinc/28/48/25/554284825.db2.gz	CVGDVEGYWOSCPE-KRWDZBQOSA-N	-1	1	505.487	2.460	40	0		KEABMM
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000040400417	554284900	/nfs/dbraw/zinc/28/49/00/554284900.db2.gz	CVGDVEGYWOSCPE-QGZVFWFLSA-N	-1	1	505.487	2.460	40	0		KEABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)c1	ZINC000059851951	554449499	/nfs/dbraw/zinc/44/94/99/554449499.db2.gz	INZGEWVKFDLHIM-UHFFFAOYSA-N	-1	1	533.628	2.442	40	0		KEABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)c1	ZINC000059851961	554449516	/nfs/dbraw/zinc/44/95/16/554449516.db2.gz	BKKOXFQUVNTRMC-UHFFFAOYSA-N	-1	1	575.665	2.212	40	0		KEABMM
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)N1CCOCC1	ZINC000060028293	554491988	/nfs/dbraw/zinc/49/19/88/554491988.db2.gz	KBUWXRPKYKIGND-UHFFFAOYSA-N	-1	1	532.600	2.164	40	0		KEABMM
CC(=O)OC[C@H]1O[C@@H](N2CCc3cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000098005953	554059879	/nfs/dbraw/zinc/05/98/79/554059879.db2.gz	GBQHRAGPKCIDLC-LLVBAIKDSA-N	-1	1	615.476	2.444	40	0		KEABMM
CC(=O)OC[C@@H]1O[C@@H](N2CCc3cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000098005954	554059915	/nfs/dbraw/zinc/05/99/15/554059915.db2.gz	GBQHRAGPKCIDLC-KNOXWWKRSA-N	-1	1	615.476	2.444	40	0		KEABMM
CC(=O)OC[C@H]1O[C@@H](N2CCc3cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000098005955	554059897	/nfs/dbraw/zinc/05/98/97/554059897.db2.gz	GBQHRAGPKCIDLC-LXHROKJGSA-N	-1	1	615.476	2.444	40	0		KEABMM
CC(=O)OC[C@@H]1O[C@@H](N2CCc3cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000098005956	554059886	/nfs/dbraw/zinc/05/98/86/554059886.db2.gz	GBQHRAGPKCIDLC-LILSUDLASA-N	-1	1	615.476	2.444	40	0		KEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCC(C)CC1	ZINC000112236888	571434738	/nfs/dbraw/zinc/43/47/38/571434738.db2.gz	ZPBKCQLEFOXXPR-UHFFFAOYSA-N	-1	1	537.660	2.389	40	0		KEABMM
CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	ZINC000150470864	571509321	/nfs/dbraw/zinc/50/93/21/571509321.db2.gz	DWIHCEZUWCRUES-SJORKVTESA-N	-1	1	622.197	2.461	40	0		KEABMM
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	ZINC000150470869	571509400	/nfs/dbraw/zinc/50/94/00/571509400.db2.gz	DWIHCEZUWCRUES-DLBZAZTESA-N	-1	1	622.197	2.461	40	0		KEABMM
CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	ZINC000150470874	571509405	/nfs/dbraw/zinc/50/94/05/571509405.db2.gz	DWIHCEZUWCRUES-IAGOWNOFSA-N	-1	1	622.197	2.461	40	0		KEABMM
O=C(CN1C(=O)S/C(=C/c2cc(I)cc(I)c2[O-])C1=O)N1CCOCC1	ZINC000214278021	571578243	/nfs/dbraw/zinc/57/82/43/571578243.db2.gz	NEQSRJVTXRLVJN-WUXMJOGZSA-N	-1	1	600.172	2.497	40	0		KEABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCNS(=O)(=O)c3ccc(C)cc3)cc2)c1	ZINC000222735590	571391372	/nfs/dbraw/zinc/39/13/72/571391372.db2.gz	MUFUUGBIAGPXOO-UHFFFAOYSA-N	-1	1	533.628	2.278	40	0		KEABMM
CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)ccc21	ZINC000223316129	571459573	/nfs/dbraw/zinc/45/95/73/571459573.db2.gz	AKPMFIXLAOKULI-UHFFFAOYSA-N	-1	1	506.650	2.031	40	0		KEABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)n2)cc1OC	ZINC000223593021	571509434	/nfs/dbraw/zinc/50/94/34/571509434.db2.gz	DTBDPJWFBRPQPF-UHFFFAOYSA-N	-1	1	502.549	2.477	40	0		KEABMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)n2)cc1	ZINC000223594844	571509820	/nfs/dbraw/zinc/50/98/20/571509820.db2.gz	NWKUINROEYSPRA-UHFFFAOYSA-N	-1	1	502.549	2.095	40	0		KEABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)n2)cc1OC	ZINC000223611023	571513512	/nfs/dbraw/zinc/51/35/12/571513512.db2.gz	FJEKUYXGAGXJDG-UHFFFAOYSA-N	-1	1	534.616	2.427	40	0		KEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1N1C(=O)CCC1=O	ZINC000224032045	571598668	/nfs/dbraw/zinc/59/86/68/571598668.db2.gz	QVMVBZDHNFFXSK-UHFFFAOYSA-N	-1	1	537.616	2.333	40	0		KEABMM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1S(=O)(=O)N1CCN(C)CC1	ZINC000224399871	571537764	/nfs/dbraw/zinc/53/77/64/571537764.db2.gz	KVFBJMTXIBFSTL-UHFFFAOYSA-N	-1	1	518.661	2.031	40	0		KEABMM
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000224452576	571549296	/nfs/dbraw/zinc/54/92/96/571549296.db2.gz	PVVWINPZTTYFGF-UHFFFAOYSA-N	-1	1	545.639	2.317	40	0		KEABMM
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000224458895	571550587	/nfs/dbraw/zinc/55/05/87/571550587.db2.gz	SQYLZHBDMLXGMH-UHFFFAOYSA-N	-1	1	545.639	2.317	40	0		KEABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1NC(C)=O	ZINC000224720114	571610117	/nfs/dbraw/zinc/61/01/17/571610117.db2.gz	JFAXXAPAMKGRAJ-UHFFFAOYSA-N	-1	1	512.679	2.412	40	0		KEABMM
COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)ccc1Cl	ZINC000224792894	571617642	/nfs/dbraw/zinc/61/76/42/571617642.db2.gz	IQIMZJCVOBMBGR-UHFFFAOYSA-N	-1	1	502.014	2.172	40	0		KEABMM
COc1ccc([N-]S(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1S(=O)(=O)N1CCOCC1	ZINC000224906265	571628714	/nfs/dbraw/zinc/62/87/14/571628714.db2.gz	QKIPCIPAVPYUCD-UHFFFAOYSA-N	-1	1	515.635	2.197	40	0		KEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1N1C(=O)CCC1=O	ZINC000225025685	571640120	/nfs/dbraw/zinc/64/01/20/571640120.db2.gz	SNBNUJUCBGMCAT-UHFFFAOYSA-N	-1	1	507.590	2.324	40	0		KEABMM
COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1S(=O)(=O)N1CCCCC1	ZINC000225084971	571645776	/nfs/dbraw/zinc/64/57/76/571645776.db2.gz	MQTBUYIGYWOWNJ-UHFFFAOYSA-N	-1	1	507.590	2.324	40	0		KEABMM
CCn1c2ccc(S(=O)(=O)[N-]c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)cc2sc1=O	ZINC000225698343	572029925	/nfs/dbraw/zinc/02/99/25/572029925.db2.gz	SXJOEEFUZGIXCA-UHFFFAOYSA-N	-1	1	510.663	2.128	40	0		KEABMM
COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1S(=O)(=O)N1CCOCC1	ZINC000225715158	572043835	/nfs/dbraw/zinc/04/38/35/572043835.db2.gz	FSNHGOWXYYHLJM-UHFFFAOYSA-N	-1	1	527.646	2.474	40	0		KEABMM
CCCn1c2ccc(S(=O)(=O)[N-]c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)cc2sc1=O	ZINC000225731523	572052271	/nfs/dbraw/zinc/05/22/71/572052271.db2.gz	BYGHPRDEMZFQGL-UHFFFAOYSA-N	-1	1	527.646	2.303	40	0		KEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCOCC1	ZINC000408693354	1066387780	/nfs/dbraw/zinc/38/77/80/1066387780.db2.gz	PQVSGHFLUGVSRP-UHFFFAOYSA-N	-1	1	523.633	2.143	40	0		KEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCCCC1	ZINC000408693520	1066387872	/nfs/dbraw/zinc/38/78/72/1066387872.db2.gz	YKPCQINSXFKTOQ-UHFFFAOYSA-N	-1	1	523.633	2.143	40	0		KEABMM
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I	ZINC000408917083	1066209451	/nfs/dbraw/zinc/20/94/51/1066209451.db2.gz	MFXGUSMXNNVTDQ-BJMVGYQFSA-N	-1	1	542.067	2.018	40	0		KEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1I	ZINC000409410719	1066417215	/nfs/dbraw/zinc/41/72/15/1066417215.db2.gz	OTYSYGKUDGDCCV-UHFFFAOYSA-N	-1	1	538.385	2.122	40	0		KEABMM