smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cn2)cc1)OC[C@H]1CCCO1	ZINC000034885168	563117352	/nfs/dbraw/zinc/11/73/52/563117352.db2.gz	DOCMMXGLCNAMKG-GOSISDBHSA-N	0	1	499.520	3.980	1	10		JHCFMN
COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@@H+](C)CC(=O)[O-])(c1ccc(F)cc1)C2=O	ZINC000028571707	563071080	/nfs/dbraw/zinc/07/10/80/563071080.db2.gz	KKJUURMUZVOPFR-OAQYLSRUSA-N	0	1	454.281	3.865	1	10		JHCFMN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(N)=O)cccc21	ZINC000029347226	563101472	/nfs/dbraw/zinc/10/14/72/563101472.db2.gz	YFQTXZNOMRWSTJ-UHFFFAOYSA-N	0	1	450.520	3.919	1	10		JHCFMN
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])CCc1cc(O)c(O)c(O)c1-2	ZINC000013779618	562991564	/nfs/dbraw/zinc/99/15/64/562991564.db2.gz	ZIHMINAYINOHML-INIZCTEOSA-N	0	1	480.498	3.878	1	10		JHCFMN
COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@@H+](C)CC(=O)[O-])(c1ccc(F)cc1)C2=O	ZINC000028571708	563071073	/nfs/dbraw/zinc/07/10/73/563071073.db2.gz	KKJUURMUZVOPFR-NRFANRHFSA-N	0	1	454.281	3.865	1	10		JHCFMN
CN(C)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)cc1	ZINC000025966892	563020640	/nfs/dbraw/zinc/02/06/40/563020640.db2.gz	DKGUNWMQFBGTSJ-BDYUSTAISA-N	0	1	470.617	3.519	1	10		JHCFMN
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccn2)cc1)OC[C@@H]1CCCO1	ZINC000040848318	563149614	/nfs/dbraw/zinc/14/96/14/563149614.db2.gz	PLUSCNOLGPTWEQ-SFHVURJKSA-N	0	1	481.530	3.841	1	10		JHCFMN
CCOC(=O)c1cc2c(cc(OC)c([O-])c2C[NH+](C)C)nc1C[S@](=O)c1ccc(F)cc1	ZINC000040859921	563149864	/nfs/dbraw/zinc/14/98/64/563149864.db2.gz	JIXMGOGMAUKMBC-JGCGQSQUSA-N	0	1	460.527	3.634	1	10		JHCFMN
CN(C)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc1	ZINC000013779038	562991333	/nfs/dbraw/zinc/99/13/33/562991333.db2.gz	DKGUNWMQFBGTSJ-AHKZPQOWSA-N	0	1	470.617	3.519	1	10		JHCFMN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N3C(=O)CNC3=O)ccc21	ZINC000026850039	563037283	/nfs/dbraw/zinc/03/72/83/563037283.db2.gz	PJKZVHYEBOLJQF-UHFFFAOYSA-N	0	1	491.529	3.568	1	10		JHCFMN
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cn2)cc1)OC[C@@H]1CCCO1	ZINC000034885167	563117396	/nfs/dbraw/zinc/11/73/96/563117396.db2.gz	DOCMMXGLCNAMKG-SFHVURJKSA-N	0	1	499.520	3.980	1	10		JHCFMN
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CCc1cc(O)c(O)c(O)c1-2	ZINC000004391763	562933194	/nfs/dbraw/zinc/93/31/94/562933194.db2.gz	DZCRDACLOICYRT-KRWDZBQOSA-N	0	1	480.498	3.878	1	10		JHCFMN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OCC(=O)[O-])cccc12	ZINC000026847077	563037096	/nfs/dbraw/zinc/03/70/96/563037096.db2.gz	KAUVAUWLTQBZTG-UHFFFAOYSA-N	0	1	467.503	3.975	1	10		JHCFMN
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccncc2)c1	ZINC000013863521	563003450	/nfs/dbraw/zinc/00/34/50/563003450.db2.gz	QVZMTKPFUHBAMZ-QVIHXGFCSA-N	0	1	468.949	3.983	1	10		JHCFMN
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccn2)cc1)OC[C@H]1CCCO1	ZINC000040848319	563149591	/nfs/dbraw/zinc/14/95/91/563149591.db2.gz	PLUSCNOLGPTWEQ-GOSISDBHSA-N	0	1	481.530	3.841	1	10		JHCFMN
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)CCc1cc(O)c(O)c(O)c1-2	ZINC000001627990	562921733	/nfs/dbraw/zinc/92/17/33/562921733.db2.gz	FUDPUFLKNQGOSE-KRWDZBQOSA-N	0	1	480.498	3.878	1	10		JHCFMN
Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cc(C(=O)N(C)C)cc(O)c2[O-])c1F	ZINC000013474034	562966622	/nfs/dbraw/zinc/96/66/22/562966622.db2.gz	QBMHZNICVBSUOF-UHFFFAOYSA-N	0	1	458.421	3.650	1	10		JHCFMN
CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN3CCOCC3)c2)c(Cl)c1Cl	ZINC000029346145	563101338	/nfs/dbraw/zinc/10/13/38/563101338.db2.gz	JUXJBHBTVGQPSJ-UHFFFAOYSA-N	0	1	468.333	3.704	1	10		JHCFMN
C[C@@]1(CCc2ccc(N)cc2)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@H]1O	ZINC000085593573	560065188	/nfs/dbraw/zinc/06/51/88/560065188.db2.gz	AWHNDXJBXJXTNE-BWKNWUBXSA-N	0	1	451.519	3.530	1	10	biogenic,in-vitro	JHCFMN
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(O)c(O)c1	ZINC000013677605	562983672	/nfs/dbraw/zinc/98/36/72/562983672.db2.gz	YNFORCKFABFESA-SANMLTNESA-N	0	1	482.540	3.863	1	10		JHCFMN
CCOC(=O)c1cc2c(cc(OC)c([O-])c2C[NH+](C)C)nc1C[S@@](=O)c1ccc(F)cc1	ZINC000040859919	563149854	/nfs/dbraw/zinc/14/98/54/563149854.db2.gz	JIXMGOGMAUKMBC-YTTGMZPUSA-N	0	1	460.527	3.634	1	10		JHCFMN
Cc1cc(=O)oc2c1ccc(O)c2C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@H](c2cccc(O)c2)C1	ZINC000040934016	563157140	/nfs/dbraw/zinc/15/71/40/563157140.db2.gz	QFYJMPKNPFYBQU-NRFANRHFSA-N	0	1	491.525	3.516	1	10		JHCFMN
NCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC3CCCCC3)c2)ccc1O	ZINC000085625576	560069333	/nfs/dbraw/zinc/06/93/33/560069333.db2.gz	JVSRQUXUCHTKJW-HXUWFJFHSA-N	0	1	473.566	3.695	1	10	biogenic,in-vitro	JHCFMN
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(N)cc1)CCc1cc(O)c(O)c(O)c1-2	ZINC000005581422	562934360	/nfs/dbraw/zinc/93/43/60/562934360.db2.gz	JAQRIPUFGAWHIU-KRWDZBQOSA-N	0	1	450.516	3.552	1	10		JHCFMN
Cc1cc(=O)cc(-c2cc(O)c(O)cc2-c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)o1	ZINC000028861965	563083166	/nfs/dbraw/zinc/08/31/66/563083166.db2.gz	WJHRLIAIIVRKTD-DUXPYHPUSA-N	0	1	462.410	3.934	1	10		JHCFMN
Cc1cc(=O)oc2c1ccc(O)c2C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@@H](c2cccc(O)c2)C1	ZINC000040934017	563157146	/nfs/dbraw/zinc/15/71/46/563157146.db2.gz	QFYJMPKNPFYBQU-OAQYLSRUSA-N	0	1	491.525	3.516	1	10		JHCFMN
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(O)c(O)c1	ZINC000013677603	562983634	/nfs/dbraw/zinc/98/36/34/562983634.db2.gz	YNFORCKFABFESA-AREMUKBSSA-N	0	1	482.540	3.863	1	10		JHCFMN
NCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCCc3ccccc3)c2)ccc1O	ZINC000085625560	560069359	/nfs/dbraw/zinc/06/93/59/560069359.db2.gz	RYHQMPPSWSHTTG-HSZRJFAPSA-N	0	1	495.572	3.605	1	10	biogenic,in-vitro	JHCFMN
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(OC(C)=O)cc1)CCc1cc(O)c(O)c(O)c1-2	ZINC000001628472	562921727	/nfs/dbraw/zinc/92/17/27/562921727.db2.gz	UISZIKHQQVAHJY-IBGZPJMESA-N	0	1	493.537	3.895	1	10		JHCFMN
CCOC(=O)c1c(CS(=O)(=O)c2cccc(OC)c2)n(C)c2ccc([O-])c(C[NH+]3CCCC3)c21	ZINC000059870429	563209350	/nfs/dbraw/zinc/20/93/50/563209350.db2.gz	VVAKXKGNJZQRGS-UHFFFAOYSA-N	0	1	486.590	3.639	1	10		JHCFMN
COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O	ZINC000085592722	560065639	/nfs/dbraw/zinc/06/56/39/560065639.db2.gz	VVRQSSNZZQLUPC-TWWXNUTPSA-N	0	1	462.546	3.891	1	10	biogenic,in-vitro	JHCFMN
CC(=O)N[C@H]1CCc2cc(O)c(O)c(O)c2-c2ccc(NC(=O)c3ccc(Cl)cc3)c(=O)cc21	ZINC000038749096	563135386	/nfs/dbraw/zinc/13/53/86/563135386.db2.gz	LVKARUZCSBEVOG-SFHVURJKSA-N	0	1	480.904	3.860	1	10		JHCFMN
COc1cccc(N2CCN(CCC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c1	ZINC000026161241	563022790	/nfs/dbraw/zinc/02/27/90/563022790.db2.gz	YHWWMURCIGWTSI-AREMUKBSSA-N	0	1	451.611	3.970	1	10		JHCFMN
COc1ccc(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c(OC)c1	ZINC000045288845	563184581	/nfs/dbraw/zinc/18/45/81/563184581.db2.gz	WSOPSHVSBTVWGQ-UHFFFAOYSA-N	0	1	476.415	3.799	1	10		JHCFMN
COc1cccc(N2CCN(CCC(=O)N[C@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c1	ZINC000026161250	563022831	/nfs/dbraw/zinc/02/28/31/563022831.db2.gz	YHWWMURCIGWTSI-SANMLTNESA-N	0	1	451.611	3.970	1	10		JHCFMN