smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C)nc(SC)c2C(=O)[O-])cc1	ZINC000013741880	561726173	/nfs/dbraw/zinc/72/61/73/561726173.db2.gz	YLLBIXBDIFABPC-UHFFFAOYSA-N	-2	1	502.618	3.929	1	30		KHEFML
CCCNC(=O)N=S(=O)([O-])c1ccccc1-c1ccc(Cn2c(C)nc(SC)c2C(=O)[O-])cc1	ZINC000013741880	561726170	/nfs/dbraw/zinc/72/61/70/561726170.db2.gz	YLLBIXBDIFABPC-UHFFFAOYSA-N	-2	1	502.618	3.929	1	30		KHEFML
CCCCc1nc([S@@](C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026402607	561788766	/nfs/dbraw/zinc/78/87/66/561788766.db2.gz	YGZLBSNXCXQFNJ-QNGWXLTQSA-N	-2	1	560.698	3.979	1	30		KHEFML
CCCCc1nc([S@@](C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1	ZINC000026402607	561788765	/nfs/dbraw/zinc/78/87/65/561788765.db2.gz	YGZLBSNXCXQFNJ-QNGWXLTQSA-N	-2	1	560.698	3.979	1	30		KHEFML
CCCCc1nc([S@](C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026402611	561788784	/nfs/dbraw/zinc/78/87/84/561788784.db2.gz	YGZLBSNXCXQFNJ-DIPNUNPCSA-N	-2	1	560.698	3.979	1	30		KHEFML
CCCCc1nc([S@](C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1	ZINC000026402611	561788782	/nfs/dbraw/zinc/78/87/82/561788782.db2.gz	YGZLBSNXCXQFNJ-DIPNUNPCSA-N	-2	1	560.698	3.979	1	30		KHEFML
CCCCc1nc(S(C)(=O)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026472968	561790746	/nfs/dbraw/zinc/79/07/46/561790746.db2.gz	ZRPHEZVXMGLNET-UHFFFAOYSA-N	-2	1	576.697	3.645	1	30		KHEFML
CCCCc1nc(S(C)(=O)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1	ZINC000026472968	561790744	/nfs/dbraw/zinc/79/07/44/561790744.db2.gz	ZRPHEZVXMGLNET-UHFFFAOYSA-N	-2	1	576.697	3.645	1	30		KHEFML
CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)ccc1OC	ZINC000026818242	561820684	/nfs/dbraw/zinc/82/06/84/561820684.db2.gz	MUKLVGWLLLQZPD-OAQYLSRUSA-N	-2	1	625.587	3.983	1	30		KHEFML
CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)ccc1OC	ZINC000026818247	561820607	/nfs/dbraw/zinc/82/06/07/561820607.db2.gz	MUKLVGWLLLQZPD-NRFANRHFSA-N	-2	1	625.587	3.983	1	30		KHEFML
C#CCOc1nc(-c2ccnc(-c3nn[n-]n3)c2)nc([N-]S(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC	ZINC000028091936	561900131	/nfs/dbraw/zinc/90/01/31/561900131.db2.gz	BEGQGXHBEYDHFL-UHFFFAOYSA-N	-2	1	599.633	3.851	1	30		KHEFML
C#CCOc1nc(-c2ccnc(-c3nnn[n-]3)c2)nc([N-]S(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC	ZINC000028091936	561900130	/nfs/dbraw/zinc/90/01/30/561900130.db2.gz	BEGQGXHBEYDHFL-UHFFFAOYSA-N	-2	1	599.633	3.851	1	30		KHEFML
CCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c([O-])cc1C3=O	ZINC000028763524	561958656	/nfs/dbraw/zinc/95/86/56/561958656.db2.gz	UBHWPAXTEMRKMD-RRDBNTQTSA-N	-2	1	619.652	3.663	1	30		KHEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC3CCCC3)cc1CC2	ZINC000028763879	561958917	/nfs/dbraw/zinc/95/89/17/561958917.db2.gz	XGNJGCGWGUWNAN-RRDBNTQTSA-N	-2	1	631.663	3.806	1	30		KHEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NCC(C)C)cc1CC2	ZINC000028763929	561958959	/nfs/dbraw/zinc/95/89/59/561958959.db2.gz	WOGZXULBHCEQBH-AOJZPQQRSA-N	-2	1	619.652	3.519	1	30		KHEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC(C)(C)C)cc1CC2	ZINC000028763950	561958862	/nfs/dbraw/zinc/95/88/62/561958862.db2.gz	UNVIUHCDIGCWQK-INRUPRTJSA-N	-2	1	619.652	3.662	1	30		KHEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)N3CCCCC3)cc1CC2	ZINC000028765162	561959390	/nfs/dbraw/zinc/95/93/90/561959390.db2.gz	QQJGADIIGQBGEG-RVDKCFQWSA-N	-2	1	631.663	3.760	1	30		KHEFML
O=C([N-]CCc1nn[n-]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000044005111	562651390	/nfs/dbraw/zinc/65/13/90/562651390.db2.gz	QSVFSHWTOSPRBZ-UHFFFAOYSA-N	-2	1	559.180	3.868	1	30		KHEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c1O)CC2	ZINC000049615568	562666693	/nfs/dbraw/zinc/66/66/93/562666693.db2.gz	LWLTUIWYSMHFBB-PONZDJLKSA-N	-2	1	658.641	3.686	1	30		KHEFML
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nnc(C)[nH]1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049802050	562685451	/nfs/dbraw/zinc/68/54/51/562685451.db2.gz	VQAZCPUKAYZKST-AJPRYCMWSA-N	-2	1	711.809	3.872	1	30		KHEFML
C=C(C)[C@@H](O)Cc1c2c(c3c(c1O)C([O-])=C1[C@H](OC)[C@@]4(OC)C[C@@H]5C(C)(C)O[C@](C/C=C(/C)C(=O)[O-])(C4=O)[C@]15O3)C(C)(C)[C@@H](C)O2	ZINC000049833210	562687616	/nfs/dbraw/zinc/68/76/16/562687616.db2.gz	URNSFYRCKOZPSO-CQNWRXDGSA-N	-2	1	640.726	3.832	1	30		KHEFML
C=C(C)[C@H](O)Cc1c2c(c3c(c1O)C([O-])=C1[C@H](OC)[C@@]4(OC)C[C@@H]5C(C)(C)O[C@](C/C=C(/C)C(=O)[O-])(C4=O)[C@]15O3)C(C)(C)[C@@H](C)O2	ZINC000049833211	562687604	/nfs/dbraw/zinc/68/76/04/562687604.db2.gz	URNSFYRCKOZPSO-YCMAOVKESA-N	-2	1	640.726	3.832	1	30		KHEFML
CS(=O)(=O)Nc1cccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2cc[nH+]c(N)c2)c1	ZINC000082164935	562741291	/nfs/dbraw/zinc/74/12/91/562741291.db2.gz	CDTLONANIBXQJQ-UHFFFAOYSA-N	-2	1	627.104	3.741	1	30	in-vitro	KHEFML
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3[O-])n2/N=C/c2cc(Br)cc(Br)c2[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095603186	562780426	/nfs/dbraw/zinc/78/04/26/562780426.db2.gz	UEDCNSXDIJLSEV-VJDMIEPRSA-N	-2	1	800.435	3.939	1	30		KHEFML
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N=S(=O)([O-])c3ccc(Cl)s3)[C@H](CCC(=O)[O-])C2)nc1C(F)(F)F	ZINC000096272845	562794270	/nfs/dbraw/zinc/79/42/70/562794270.db2.gz	JTJZGXVVDAEPIA-CYBMUJFWSA-N	-2	1	624.019	3.522	1	30		KHEFML
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)[C@H](CCC(=O)[O-])C2)nc1C(F)(F)F	ZINC000096272845	562794269	/nfs/dbraw/zinc/79/42/69/562794269.db2.gz	JTJZGXVVDAEPIA-CYBMUJFWSA-N	-2	1	624.019	3.522	1	30		KHEFML
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N=S(=O)([O-])c3ccc(Cl)s3)[C@@H](CCC(=O)[O-])C2)nc1C(F)(F)F	ZINC000096272846	562794261	/nfs/dbraw/zinc/79/42/61/562794261.db2.gz	JTJZGXVVDAEPIA-ZDUSSCGKSA-N	-2	1	624.019	3.522	1	30		KHEFML
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)[C@@H](CCC(=O)[O-])C2)nc1C(F)(F)F	ZINC000096272846	562794260	/nfs/dbraw/zinc/79/42/60/562794260.db2.gz	JTJZGXVVDAEPIA-ZDUSSCGKSA-N	-2	1	624.019	3.522	1	30		KHEFML
O=C([O-])C(=O)CC(=O)c1cccc(OCc2cccc(COc3cccc(C(=O)C=C(O)C(=O)[O-])c3)c2)c1	ZINC000100837904	562808192	/nfs/dbraw/zinc/80/81/92/562808192.db2.gz	ZPPVQOGDDFBPBF-GACBQCINSA-N	-2	1	518.474	3.950	1	30		KHEFML
O=C([O-])C(=O)CC(=O)c1cccc(OCc2ccccc2COc2cccc(C(=O)C=C(O)C(=O)[O-])c2)c1	ZINC000100838241	562808219	/nfs/dbraw/zinc/80/82/19/562808219.db2.gz	QZYXVVTWBQELSX-GACBQCINSA-N	-2	1	518.474	3.950	1	30		KHEFML
O=C([O-])C(=O)CC(=O)c1cccc(OCc2ccc(COc3cccc(C(=O)C=C(O)C(=O)[O-])c3)cc2)c1	ZINC000100839138	562808182	/nfs/dbraw/zinc/80/81/82/562808182.db2.gz	HMWPACMOQISDPS-GACBQCINSA-N	-2	1	518.474	3.950	1	30		KHEFML
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CCN(N)CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299844195	562889217	/nfs/dbraw/zinc/88/92/17/562889217.db2.gz	YFTKZLKDLFNELM-DYHYXBTNSA-N	-2	1	823.941	3.579	1	30		KHEFML
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CCN(N)CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299844196	562889196	/nfs/dbraw/zinc/88/91/96/562889196.db2.gz	YFTKZLKDLFNELM-LSQYZTHZSA-N	-2	1	823.941	3.579	1	30		KHEFML
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CCN(N)CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299844197	562889211	/nfs/dbraw/zinc/88/92/11/562889211.db2.gz	YFTKZLKDLFNELM-MZLGCIOKSA-N	-2	1	823.941	3.579	1	30		KHEFML
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CCN(N)CC5)c(c(O)c4c(O)c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299844198	562889202	/nfs/dbraw/zinc/88/92/02/562889202.db2.gz	YFTKZLKDLFNELM-SWCONOMESA-N	-2	1	823.941	3.579	1	30		KHEFML
CCn1c(C)cc(N=C2C=CC(=NC([O-])=c3ccc(=C([O-])Nc4ccc(Nc5cc(C)n(CC)c(=N)n5)cc4)cc3)C=C2)nc1=N	ZINC000377848842	562896406	/nfs/dbraw/zinc/89/64/06/562896406.db2.gz	JJIHXJWYZMJUDP-UHFFFAOYSA-O	-2	1	617.738	3.727	1	30		KHEFML
COc1cccc2c1/C(=N/C[C@@]1(c3ccccc3)CC[C@@H](OC(=O)[N-]S(=O)(=O)c3ccccc3)CC1)[N-]S2(=O)=O	ZINC000473117093	562899178	/nfs/dbraw/zinc/89/91/78/562899178.db2.gz	XTFJGFFCGLLGRT-BFZJZIARSA-N	-2	1	583.688	3.729	1	30		KHEFML