smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)NN[C@@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C(=O)C(Cl)=C2Cl)cc1	ZINC000001863833	561679971	/nfs/dbraw/zinc/67/99/71/561679971.db2.gz	YIXAWKDXQSCELM-HSZRJFAPSA-N	-1	1	586.906	4.148	1	30		KIEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N2CCOCC2)cc1	ZINC000003959351	561691025	/nfs/dbraw/zinc/69/10/25/561691025.db2.gz	MXYFVYAIXYKGHB-UHFFFAOYSA-N	-1	1	522.689	4.434	1	30		KIEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)CN(C)C2=O)cc1	ZINC000003959366	561691086	/nfs/dbraw/zinc/69/10/86/561691086.db2.gz	KTVAKYJUYIFQFY-UHFFFAOYSA-N	-1	1	521.661	4.427	1	30		KIEFMM
Cc1ccc(S(=O)(=O)NN[C@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C(=O)C(Cl)=C2Cl)cc1	ZINC000006009982	561701749	/nfs/dbraw/zinc/70/17/49/561701749.db2.gz	YIXAWKDXQSCELM-QHCPKHFHSA-N	-1	1	586.906	4.148	1	30		KIEFMM
CN(CCOc1ccc(C[C@H](Nc2ccccc2/C(=N/N)c2ccccc2)C(=O)[O-])cc1)c1ccccn1	ZINC000012358071	561710057	/nfs/dbraw/zinc/71/00/57/561710057.db2.gz	MZOMKUYJYYAAQK-RVRHDBOLSA-N	-1	1	509.610	4.416	1	30		KIEFMM
CCCNC(O)=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc(SC)c2C(=O)[O-])cc1	ZINC000013741881	561726218	/nfs/dbraw/zinc/72/62/18/561726218.db2.gz	HPMIQQUGVUVZMJ-UHFFFAOYSA-N	-1	1	516.645	4.183	1	30		KIEFMM
N#Cc1ccc2nc([C@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)Nc3nc4ccccc4s3)[nH]c2c1	ZINC000014955283	561747390	/nfs/dbraw/zinc/74/73/90/561747390.db2.gz	KURDXZVTVJKSSE-GMAHTHKFSA-N	-1	1	528.619	4.331	1	30		KIEFMM
O=C([N-]S(=O)(=O)c1ccc(F)cc1)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2	ZINC000017654163	561757243	/nfs/dbraw/zinc/75/72/43/561757243.db2.gz	UUUZLVGVVLXOFO-FCHUYYIVSA-N	-1	1	564.341	4.321	1	30		KIEFMM
O=C1c2cc(Br)ccc2O[C@@H](c2ccc3c(c2)OCO3)[C@@H]1OC([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000017654163	561757242	/nfs/dbraw/zinc/75/72/42/561757242.db2.gz	UUUZLVGVVLXOFO-FCHUYYIVSA-N	-1	1	564.341	4.321	1	30		KIEFMM
CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N(C)c1ccc(C#C/C=C/c2ccc([N+](=O)[O-])c([O-])c2)cc1)C(C)C	ZINC000026390937	561785819	/nfs/dbraw/zinc/78/58/19/561785819.db2.gz	DJDFQAWTQMJJDL-YMXVPIFPSA-N	-1	1	669.779	4.275	1	30		KIEFMM
CCCCc1nc(SC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026399655	561787991	/nfs/dbraw/zinc/78/79/91/561787991.db2.gz	CGZGXKCZWGEHAR-UHFFFAOYSA-N	-1	1	543.715	4.364	1	30		KIEFMM
CCCCc1nc(SC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026399655	561787990	/nfs/dbraw/zinc/78/79/90/561787990.db2.gz	CGZGXKCZWGEHAR-UHFFFAOYSA-N	-1	1	543.715	4.364	1	30		KIEFMM
CCCNC(O)=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C3CC3)nc(SC)c2C(=O)[O-])cc1	ZINC000026403021	561788879	/nfs/dbraw/zinc/78/88/79/561788879.db2.gz	DBTXMTFNEQQKJK-UHFFFAOYSA-N	-1	1	528.656	4.498	1	30		KIEFMM
CCCCc1nc(SC)c(C(=O)NCC(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026404531	561789560	/nfs/dbraw/zinc/78/95/60/561789560.db2.gz	OPKBKIRJNSQTDY-UHFFFAOYSA-N	-1	1	615.778	4.168	1	30		KIEFMM
CCCCc1nc(SC)c(C(=O)NCC(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026404531	561789559	/nfs/dbraw/zinc/78/95/59/561789559.db2.gz	OPKBKIRJNSQTDY-UHFFFAOYSA-N	-1	1	615.778	4.168	1	30		KIEFMM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC([O-])=NS(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1	ZINC000027318904	561852284	/nfs/dbraw/zinc/85/22/84/561852284.db2.gz	MKKNBLPTPMOOKE-BKHJTQGXSA-N	-1	1	716.817	4.312	1	30		KIEFMM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1	ZINC000027318904	561852282	/nfs/dbraw/zinc/85/22/82/561852282.db2.gz	MKKNBLPTPMOOKE-BKHJTQGXSA-N	-1	1	716.817	4.312	1	30		KIEFMM
CN(CCOc1ccc(C[C@@H](Nc2ccccc2/C(=N/N)c2ccccc2)C(=O)[O-])cc1)c1ccccn1	ZINC000027556921	561869688	/nfs/dbraw/zinc/86/96/88/561869688.db2.gz	MZOMKUYJYYAAQK-UIHSWIJVSA-N	-1	1	509.610	4.416	1	30		KIEFMM
CC(=O)N[C@H](C(=O)[C@H](CCC(=O)[O-])N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)CC(F)F)C(c1ccccc1)c1ccccc1	ZINC000027761748	561884136	/nfs/dbraw/zinc/88/41/36/561884136.db2.gz	QSIIIYVTGMPYSO-OAJQQGRKSA-N	-1	1	627.729	4.393	1	30		KIEFMM
CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1	ZINC000028710491	561951572	/nfs/dbraw/zinc/95/15/72/561951572.db2.gz	ZKOWDVFJNSLAAL-UHFFFAOYSA-N	-1	1	533.344	4.374	1	30		KIEFMM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1	ZINC000028710491	561951570	/nfs/dbraw/zinc/95/15/70/561951570.db2.gz	ZKOWDVFJNSLAAL-UHFFFAOYSA-N	-1	1	533.344	4.374	1	30		KIEFMM
CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1	ZINC000028710497	561951541	/nfs/dbraw/zinc/95/15/41/561951541.db2.gz	RYWBMGXSNAAXOQ-UHFFFAOYSA-N	-1	1	533.344	4.374	1	30		KIEFMM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1	ZINC000028710497	561951539	/nfs/dbraw/zinc/95/15/39/561951539.db2.gz	RYWBMGXSNAAXOQ-UHFFFAOYSA-N	-1	1	533.344	4.374	1	30		KIEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1	ZINC000028877075	561975901	/nfs/dbraw/zinc/97/59/01/561975901.db2.gz	PJZKPPZVKGXYOU-UHFFFAOYSA-N	-1	1	516.707	4.424	1	30		KIEFMM
N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1	ZINC000029040202	561990491	/nfs/dbraw/zinc/99/04/91/561990491.db2.gz	VFRUTTFOIQDLGS-UHFFFAOYSA-N	-1	1	552.454	4.185	1	30		KIEFMM
CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(C4=CCCC4=O)ccc3N2)c1=O	ZINC000029128827	562001260	/nfs/dbraw/zinc/00/12/60/562001260.db2.gz	PDQUEBRIMFSMSL-UHFFFAOYSA-N	-1	1	524.624	4.031	1	30		KIEFMM
N#Cc1ccc2nc([C@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1	ZINC000036088587	562046424	/nfs/dbraw/zinc/04/64/24/562046424.db2.gz	MVJVTJMEHPNMCJ-VMPREFPWSA-N	-1	1	611.705	4.255	1	30		KIEFMM
N#Cc1ccc2nc([C@@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1	ZINC000036088590	562046433	/nfs/dbraw/zinc/04/64/33/562046433.db2.gz	MVJVTJMEHPNMCJ-WDYNHAJCSA-N	-1	1	611.705	4.255	1	30		KIEFMM
N#Cc1ccc2nc([C@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1	ZINC000036088593	562046415	/nfs/dbraw/zinc/04/64/15/562046415.db2.gz	MVJVTJMEHPNMCJ-URLMMPGGSA-N	-1	1	611.705	4.255	1	30		KIEFMM
N#Cc1ccc2nc([C@@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1	ZINC000036088596	562046378	/nfs/dbraw/zinc/04/63/78/562046378.db2.gz	MVJVTJMEHPNMCJ-FQLXRVMXSA-N	-1	1	611.705	4.255	1	30		KIEFMM
CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C([O-])=C1C(=O)N[C@@H](OC)C1=O	ZINC000040682946	562078993	/nfs/dbraw/zinc/07/89/93/562078993.db2.gz	XTFVFFOWVOQECG-WHKIFYRSSA-N	-1	1	515.691	4.231	1	30		KIEFMM
Cc1cc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)N=C([O-])NC4CCCCC4)cc3)n2)ccc1Cl	ZINC000043079098	562645787	/nfs/dbraw/zinc/64/57/87/562645787.db2.gz	SMSIFTQDFHPMOZ-UHFFFAOYSA-N	-1	1	501.008	4.386	1	30		KIEFMM
Cc1cc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)[N-]C(=O)NC4CCCCC4)cc3)n2)ccc1Cl	ZINC000043079098	562645786	/nfs/dbraw/zinc/64/57/86/562645786.db2.gz	SMSIFTQDFHPMOZ-UHFFFAOYSA-N	-1	1	501.008	4.386	1	30		KIEFMM
COc1ccc(NC(=S)[N-]S(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)cc1	ZINC000044360596	562655598	/nfs/dbraw/zinc/65/55/98/562655598.db2.gz	CEWFAYSSYYCPKN-UHFFFAOYSA-N	-1	1	584.539	4.065	1	30		KIEFMM
COc1ccc(NC([S-])=NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)cc1	ZINC000044360596	562655597	/nfs/dbraw/zinc/65/55/97/562655597.db2.gz	CEWFAYSSYYCPKN-UHFFFAOYSA-N	-1	1	584.539	4.065	1	30		KIEFMM
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@H](C)[C@H]([NH3+])C(=O)[O-]	ZINC000049670140	562668204	/nfs/dbraw/zinc/66/82/04/562668204.db2.gz	HDZUITQPPRNQFX-SJBKTWHCSA-N	-1	1	511.593	4.306	1	30		KIEFMM
CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000049678233	562668461	/nfs/dbraw/zinc/66/84/61/562668461.db2.gz	OEYPXDOEPOLHRW-YADHBBJMSA-N	-1	1	524.636	4.271	1	30		KIEFMM
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000049735207	562673406	/nfs/dbraw/zinc/67/34/06/562673406.db2.gz	JJHOWKXKIPMOHV-CHQNGUEUSA-N	-1	1	633.790	4.213	1	30		KIEFMM
C[C@@H]1CCCCN1[C@@H]1C[C@H](C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])N(S(=O)(=O)c2cccc(C#N)c2)C1	ZINC000049766364	562676986	/nfs/dbraw/zinc/67/69/86/562676986.db2.gz	RIGBAGKCAINEEX-BABPMEQJSA-N	-1	1	713.644	4.330	1	30		KIEFMM
C[C@@H]1CCCN([C@@H]2C[C@H](C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)[O-])N(S(=O)(=O)c3cccc(C#N)c3)C2)C1	ZINC000049766370	562676976	/nfs/dbraw/zinc/67/69/76/562676976.db2.gz	BPJJOQAMMGQDDF-BABPMEQJSA-N	-1	1	713.644	4.188	1	30		KIEFMM
CC1CCN([C@@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)[O-])N(S(=O)(=O)c3cccc(C#N)c3)C2)CC1	ZINC000049766502	562677090	/nfs/dbraw/zinc/67/70/90/562677090.db2.gz	BOLRFCDFAQTBDV-MHZHKKNFSA-N	-1	1	713.644	4.188	1	30		KIEFMM
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)N1CCN(C[C@@H]2O[C@H](CC(=O)NCCc3c[nH]c4ccccc34)[C@@H]3OC(C)(C)O[C@H]23)C1=O	ZINC000049783999	562683356	/nfs/dbraw/zinc/68/33/56/562683356.db2.gz	VWLDGCPGJRGTIV-CFBHAYGYSA-N	-1	1	684.791	4.262	1	30		KIEFMM
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H]1CN(C([O-])=NS(=O)(=O)c2ccccc2)CC1=O	ZINC000049832970	562687374	/nfs/dbraw/zinc/68/73/74/562687374.db2.gz	MQEISJXRKPRTLR-REUBFRLUSA-N	-1	1	726.771	4.129	1	30		KIEFMM
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)[N-]S(=O)(=O)c2ccccc2)CC1=O	ZINC000049832970	562687373	/nfs/dbraw/zinc/68/73/73/562687373.db2.gz	MQEISJXRKPRTLR-REUBFRLUSA-N	-1	1	726.771	4.129	1	30		KIEFMM
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)c2ccccc2)CC1=O	ZINC000049832971	562687370	/nfs/dbraw/zinc/68/73/70/562687370.db2.gz	MQEISJXRKPRTLR-NSVAZKTRSA-N	-1	1	726.771	4.129	1	30		KIEFMM
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)c2ccccc2)CC1=O	ZINC000049832971	562687369	/nfs/dbraw/zinc/68/73/69/562687369.db2.gz	MQEISJXRKPRTLR-NSVAZKTRSA-N	-1	1	726.771	4.129	1	30		KIEFMM
C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)[P@](=O)([O-])O	ZINC000049841086	562688001	/nfs/dbraw/zinc/68/80/01/562688001.db2.gz	SUMHIZFFMCZBCB-AJGCJDNLSA-N	-1	1	688.759	4.198	1	30		KIEFMM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)[P@](=O)([O-])O	ZINC000049841087	562688006	/nfs/dbraw/zinc/68/80/06/562688006.db2.gz	SUMHIZFFMCZBCB-COFZJJARSA-N	-1	1	688.759	4.198	1	30		KIEFMM
C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)[P@](=O)([O-])O	ZINC000049841088	562688012	/nfs/dbraw/zinc/68/80/12/562688012.db2.gz	SUMHIZFFMCZBCB-PFNLYYTLSA-N	-1	1	688.759	4.198	1	30		KIEFMM
C/C1=C\[C@@H](C)CC[C@H]2O[C@@H](C3=C(C(=O)C(C)=C([O-])C3=O)[C@@H](O)C(=O)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C	ZINC000049888967	562691689	/nfs/dbraw/zinc/69/16/89/562691689.db2.gz	FNNGGIZKDMFGPN-BEIGACTHSA-N	-1	1	502.648	4.026	1	30		KIEFMM
N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1NC(=O)CCC(=O)[O-]	ZINC000064528418	562707319	/nfs/dbraw/zinc/70/73/19/562707319.db2.gz	VWIDZQBZKJRNPO-UHFFFAOYSA-N	-1	1	521.580	4.077	1	30		KIEFMM
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc(CC#N)[n-]c(=O)c1[C@H]2c1ccc(Cl)cc1	ZINC000064553975	562708277	/nfs/dbraw/zinc/70/82/77/562708277.db2.gz	SYTUZHWQNZSONO-QFIPXVFZSA-N	-1	1	550.040	4.476	1	30		KIEFMM
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc(CC#N)[n-]c(=O)c1[C@@H]2c1ccc(Cl)cc1	ZINC000064553978	562708295	/nfs/dbraw/zinc/70/82/95/562708295.db2.gz	SYTUZHWQNZSONO-JOCHJYFZSA-N	-1	1	550.040	4.476	1	30		KIEFMM
COc1ccc(C=NNc2nc3c(c(=O)[n-]2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N3)cc1	ZINC000066111757	562711839	/nfs/dbraw/zinc/71/18/39/562711839.db2.gz	YCNSOKPOMHVSFV-GFYGDKIRSA-N	-1	1	514.542	4.333	1	30		KIEFMM
COc1ccc(C=NNc2nc3c(c(=O)[n-]2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N3)cc1	ZINC000066111758	562711857	/nfs/dbraw/zinc/71/18/57/562711857.db2.gz	YCNSOKPOMHVSFV-YOCJXBLGSA-N	-1	1	514.542	4.333	1	30		KIEFMM
O=C([N-]S(=O)(=O)c1ccc(F)cc1)O[C@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2	ZINC000066123351	562712470	/nfs/dbraw/zinc/71/24/70/562712470.db2.gz	UUUZLVGVVLXOFO-VXKWHMMOSA-N	-1	1	564.341	4.321	1	30		KIEFMM
O=C1c2cc(Br)ccc2O[C@@H](c2ccc3c(c2)OCO3)[C@H]1OC([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000066123351	562712469	/nfs/dbraw/zinc/71/24/69/562712469.db2.gz	UUUZLVGVVLXOFO-VXKWHMMOSA-N	-1	1	564.341	4.321	1	30		KIEFMM
O=C([N-]S(=O)(=O)c1ccc(F)cc1)O[C@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccc2c(c1)OCO2	ZINC000066123352	562712479	/nfs/dbraw/zinc/71/24/79/562712479.db2.gz	UUUZLVGVVLXOFO-YADHBBJMSA-N	-1	1	564.341	4.321	1	30		KIEFMM
O=C1c2cc(Br)ccc2O[C@H](c2ccc3c(c2)OCO3)[C@H]1OC([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000066123352	562712478	/nfs/dbraw/zinc/71/24/78/562712478.db2.gz	UUUZLVGVVLXOFO-YADHBBJMSA-N	-1	1	564.341	4.321	1	30		KIEFMM
O=C([N-]S(=O)(=O)c1ccc(F)cc1)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccc2c(c1)OCO2	ZINC000066123354	562712483	/nfs/dbraw/zinc/71/24/83/562712483.db2.gz	UUUZLVGVVLXOFO-FGZHOGPDSA-N	-1	1	564.341	4.321	1	30		KIEFMM
O=C1c2cc(Br)ccc2O[C@H](c2ccc3c(c2)OCO3)[C@@H]1OC([O-])=NS(=O)(=O)c1ccc(F)cc1	ZINC000066123354	562712482	/nfs/dbraw/zinc/71/24/82/562712482.db2.gz	UUUZLVGVVLXOFO-FGZHOGPDSA-N	-1	1	564.341	4.321	1	30		KIEFMM
COCCc1sc(S(=O)(=O)[N-]C(=O)Nc2cc(Br)cc(NCC(F)(F)F)n2)cc1C	ZINC000071331313	562719271	/nfs/dbraw/zinc/71/92/71/562719271.db2.gz	YBESQNWQFZXQMW-UHFFFAOYSA-N	-1	1	531.376	4.092	1	30		KIEFMM
COCCc1sc(S(=O)(=O)N=C([O-])Nc2cc(Br)cc(NCC(F)(F)F)n2)cc1C	ZINC000071331313	562719270	/nfs/dbraw/zinc/71/92/70/562719270.db2.gz	YBESQNWQFZXQMW-UHFFFAOYSA-N	-1	1	531.376	4.092	1	30		KIEFMM
O=C(NC[C@H]1C(=O)C(=C([O-])c2ccccc2)C(=O)N1C(=O)OCc1ccccc1)OCc1ccccc1	ZINC000072185037	562732957	/nfs/dbraw/zinc/73/29/57/562732957.db2.gz	DZZMSSYQCWDZLX-QFIPXVFZSA-N	-1	1	500.507	4.155	1	30		KIEFMM
COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1/C=C/C(=O)c1ccc([O-])cc1)OCO3)OCO2	ZINC000084596303	562743689	/nfs/dbraw/zinc/74/36/89/562743689.db2.gz	KSCZJZOUMDVFON-RMKNXTFCSA-N	-1	1	506.463	4.217	1	30		KIEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN2C(=O)CN(C)C2=O)c1	ZINC000084732853	562751856	/nfs/dbraw/zinc/75/18/56/562751856.db2.gz	SNOXMLRQYUBWPA-UHFFFAOYSA-N	-1	1	521.661	4.427	1	30		KIEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)S(C)(=O)=O)c1	ZINC000084739163	562751985	/nfs/dbraw/zinc/75/19/85/562751985.db2.gz	CZPZMVQRSYLTCZ-UHFFFAOYSA-N	-1	1	516.707	4.424	1	30		KIEFMM
COC(=O)/C(C(=O)c1cc(Br)c([O-])c(Br)c1)=C(\C(=O)OC)c1ccc(O)c(Br)c1	ZINC000095558563	562762480	/nfs/dbraw/zinc/76/24/80/562762480.db2.gz	GMHLSOYTFNFLNQ-PFONDFGASA-N	-1	1	593.018	4.368	1	30		KIEFMM
CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)[O-])c2-c2ccccc2)c1)C(=O)c1ccccc1	ZINC000095593580	562776278	/nfs/dbraw/zinc/77/62/78/562776278.db2.gz	LNLFUFVYDPUOFX-DMFHDPHMSA-N	-1	1	680.699	4.351	1	30		KIEFMM
COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c4ccccc43)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095606896	562782513	/nfs/dbraw/zinc/78/25/13/562782513.db2.gz	FIZGTEBBXYXZCS-PYECAANMSA-N	-1	1	766.812	4.409	1	30		KIEFMM
COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c4ccccc43)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095606897	562782511	/nfs/dbraw/zinc/78/25/11/562782511.db2.gz	FIZGTEBBXYXZCS-XWPMVKMDSA-N	-1	1	766.812	4.409	1	30		KIEFMM
COC(=O)/C(C(=O)c1cc(Br)c([O-])c(Br)c1)=C(/C(=O)OC)c1ccc(O)c(Br)c1	ZINC000096903359	562797928	/nfs/dbraw/zinc/79/79/28/562797928.db2.gz	GMHLSOYTFNFLNQ-CCEZHUSRSA-N	-1	1	593.018	4.368	1	30		KIEFMM
CCc1c(=O)[nH]c(=O)n(COCc2ccc(Cc3cccc(C(=O)C=C(O)C(=O)[O-])c3)cc2)c1Cc1ccccc1	ZINC000100834657	562808162	/nfs/dbraw/zinc/80/81/62/562808162.db2.gz	ZTGGMXDTCMGLMV-MIXAMLLLSA-N	-1	1	554.599	4.164	1	30		KIEFMM
CC(C=CC=CC=CC=CC=CC(=O)C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C	ZINC000101116959	562809318	/nfs/dbraw/zinc/80/93/18/562809318.db2.gz	HAZLQDHRVYLCDC-PTOXDHJISA-N	-1	1	613.748	4.334	1	30		KIEFMM
CC(C=CC=CC=CC=CC=CC([O-])=C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C	ZINC000101116959	562809317	/nfs/dbraw/zinc/80/93/17/562809317.db2.gz	HAZLQDHRVYLCDC-PTOXDHJISA-N	-1	1	613.748	4.334	1	30		KIEFMM
C/C1=C\[C@@H](C)CC[C@H]2O[C@@H](C3=C(C(=O)C(C)=C([O-])C3=O)[C@H](O)C(=O)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C	ZINC000101270246	562810108	/nfs/dbraw/zinc/81/01/08/562810108.db2.gz	FNNGGIZKDMFGPN-NACOGQANSA-N	-1	1	502.648	4.026	1	30		KIEFMM
O=C(NC[C@@H]1C(=O)C(=C([O-])c2ccccc2)C(=O)N1C(=O)OCc1ccccc1)OCc1ccccc1	ZINC000101809765	562812182	/nfs/dbraw/zinc/81/21/82/562812182.db2.gz	DZZMSSYQCWDZLX-JOCHJYFZSA-N	-1	1	500.507	4.155	1	30		KIEFMM
CCOP(=O)(CC(=O)C1=C([O-])[C@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC	ZINC000102967059	562813780	/nfs/dbraw/zinc/81/37/80/562813780.db2.gz	UDLFPEYNAPIXET-OBOGJDLMSA-N	-1	1	584.603	4.367	1	30		KIEFMM
CCOP(=O)(CC(=O)C1=C([O-])[C@@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC	ZINC000102967061	562813748	/nfs/dbraw/zinc/81/37/48/562813748.db2.gz	UDLFPEYNAPIXET-IGTQYIEMSA-N	-1	1	584.603	4.367	1	30		KIEFMM
CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1	ZINC000103267035	562822376	/nfs/dbraw/zinc/82/23/76/562822376.db2.gz	OBULGMCFXOTNNK-ZDUSSCGKSA-N	-1	1	518.496	4.285	1	30		KIEFMM
Cc1cnc(-n2c3cc(C)c(F)cc3c(C#N)c2-c2ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn2)nc1	ZINC000103268871	562822742	/nfs/dbraw/zinc/82/27/42/562822742.db2.gz	BZVDWZUGVJGXGB-AWEZNQCLSA-N	-1	1	518.496	4.339	1	30		KIEFMM
Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1	ZINC000103269512	562822757	/nfs/dbraw/zinc/82/27/57/562822757.db2.gz	VCYDWWJWQPVMIA-LBPRGKRZSA-N	-1	1	522.459	4.170	1	30		KIEFMM
CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1cnccn1	ZINC000103270433	562822885	/nfs/dbraw/zinc/82/28/85/562822885.db2.gz	QEXOGZQKNVDROM-ZDUSSCGKSA-N	-1	1	518.496	4.285	1	30		KIEFMM
CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1	ZINC000103270437	562822875	/nfs/dbraw/zinc/82/28/75/562822875.db2.gz	OWCPJSPQYMOCLB-LBPRGKRZSA-N	-1	1	536.486	4.424	1	30		KIEFMM
C[C@H]([N-]S(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2-c2ncccn2)nc1)C(F)(F)F	ZINC000103270447	562822883	/nfs/dbraw/zinc/82/28/83/562822883.db2.gz	HCQAJNLLNJHWCU-LBPRGKRZSA-N	-1	1	538.458	4.185	1	30		KIEFMM
C[C@H]([N-]S(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(OC(F)F)cc3n2-c2ncccn2)nc1)C(F)(F)F	ZINC000103270452	562822893	/nfs/dbraw/zinc/82/28/93/562822893.db2.gz	LRNSZZXJNWOHDR-NSHDSACASA-N	-1	1	556.448	4.324	1	30		KIEFMM
Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1	ZINC000103270454	562822912	/nfs/dbraw/zinc/82/29/12/562822912.db2.gz	JCBVSCDADXSWFS-ZDUSSCGKSA-N	-1	1	504.469	4.031	1	30		KIEFMM
Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1cnccn1	ZINC000103270462	562822919	/nfs/dbraw/zinc/82/29/19/562822919.db2.gz	MFGPLVRDLNYNBV-ZDUSSCGKSA-N	-1	1	504.469	4.031	1	30		KIEFMM
Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1cccnn1	ZINC000103270464	562822881	/nfs/dbraw/zinc/82/28/81/562822881.db2.gz	NQXVFHIUVKIYHA-ZDUSSCGKSA-N	-1	1	504.469	4.031	1	30		KIEFMM
CC(C)(CN1CCS(=O)(=O)CC1)c1ccc(NC(=O)c2nc(C#N)c[n-]2)c(C2=CCC(C)(C)CC2)c1	ZINC000103281317	562823554	/nfs/dbraw/zinc/82/35/54/562823554.db2.gz	SREKLVZBGOOWFZ-UHFFFAOYSA-N	-1	1	509.676	4.135	1	30		KIEFMM
CCOP(=O)(CC(=O)C1=C([O-])[C@@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC	ZINC000105474710	562825265	/nfs/dbraw/zinc/82/52/65/562825265.db2.gz	UDLFPEYNAPIXET-VKQKAZQBSA-N	-1	1	584.603	4.367	1	30		KIEFMM
CCOP(=O)(CC(=O)C1=C([O-])[C@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC	ZINC000105474714	562825226	/nfs/dbraw/zinc/82/52/26/562825226.db2.gz	UDLFPEYNAPIXET-YFJJEWJYSA-N	-1	1	584.603	4.367	1	30		KIEFMM
C=C1C(=O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc([O-])c2c(=O)cc(OC)cc-2o1	ZINC000150565577	562844995	/nfs/dbraw/zinc/84/49/95/562844995.db2.gz	FMZMUHWPKKFIMW-LDCCHIFSSA-N	-1	1	646.733	4.463	1	30		KIEFMM
C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)[P@](=O)([O-])O	ZINC000150608611	562848196	/nfs/dbraw/zinc/84/81/96/562848196.db2.gz	SUMHIZFFMCZBCB-UCCHUEDPSA-N	-1	1	688.759	4.198	1	30		KIEFMM
C[C@@H]1CCCN([C@@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)[O-])N(S(=O)(=O)c3cccc(C#N)c3)C2)C1	ZINC000164441160	562849597	/nfs/dbraw/zinc/84/95/97/562849597.db2.gz	BPJJOQAMMGQDDF-IPLJCMBZSA-N	-1	1	713.644	4.188	1	30		KIEFMM
C[C@@H]1CCCCN1[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])N(S(=O)(=O)c2cccc(C#N)c2)C1	ZINC000164445330	562849608	/nfs/dbraw/zinc/84/96/08/562849608.db2.gz	RIGBAGKCAINEEX-IPLJCMBZSA-N	-1	1	713.644	4.330	1	30		KIEFMM
C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@]2(C=C3c4cc([O-])cc(O)c4C(=O)c4c(O)cc(C)c(c43)O2)NC1=O	ZINC000205646204	562875588	/nfs/dbraw/zinc/87/55/88/562875588.db2.gz	UGGVIENMUURUOS-WGPZKXJBSA-N	-1	1	589.604	4.409	1	30		KIEFMM
C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@]2(C=C3c4cc([O-])cc(O)c4C(=O)c4c(O)cc(C)c(c43)O2)NC1=O	ZINC000217502894	562877558	/nfs/dbraw/zinc/87/75/58/562877558.db2.gz	UGGVIENMUURUOS-BMVMFTFRSA-N	-1	1	589.604	4.409	1	30		KIEFMM
COc1ccc(-c2c(C#N)c(N)n(/N=C(/C)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)c(=O)c2C#N)cc1	ZINC000299857455	562892249	/nfs/dbraw/zinc/89/22/49/562892249.db2.gz	CXTZBNFRCFABFQ-APTWKGOFSA-N	-1	1	552.616	4.231	1	30		KIEFMM
C/C(=N/n1c(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000299871945	562895791	/nfs/dbraw/zinc/89/57/91/562895791.db2.gz	ZNWMUWQXVGOSMJ-CAQPMQTCSA-N	-1	1	567.587	4.131	1	30		KIEFMM
Cn1ccccc1=NC(=O)c1ccc(NC(=O)c2ccc(C(=O)N=C3C=CC(=C([O-])N=c4ccccn4C)C=C3)cc2)cc1	ZINC000377591703	562895890	/nfs/dbraw/zinc/89/58/90/562895890.db2.gz	RNVOWQGPHQAOFI-UHFFFAOYSA-O	-1	1	585.644	4.432	1	30		KIEFMM
COc1cccc2c1/C(=N/C[C@@]1(c3ccccc3)CC[C@@H](OC(=O)NCCC(F)(F)F)CC1)[N-]S2(=O)=O	ZINC000473113285	562898776	/nfs/dbraw/zinc/89/87/76/562898776.db2.gz	IIYZDGPAUKPRTM-XZMJRDFISA-N	-1	1	539.576	4.293	1	30		KIEFMM
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@@H](C)[C@H]([NH3+])C(=O)[O-]	ZINC000473135296	562900651	/nfs/dbraw/zinc/90/06/51/562900651.db2.gz	HDZUITQPPRNQFX-VWPQPMDRSA-N	-1	1	511.593	4.306	1	30		KIEFMM
COC[C@]12C=C[C@](COC)(C[C@](O)(c3ccc(NC(=O)c4nc(C#N)c[n-]4)c(C4=CCC(C)(C)CC4)c3)C1)O2	ZINC000473233251	562904498	/nfs/dbraw/zinc/90/44/98/562904498.db2.gz	HDVFUIIGNUQQBH-RLPLKTQASA-N	-1	1	532.641	4.465	1	30		KIEFMM
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCOCCO)C(=O)C(=O)C3C(C)C)C(=CNCCOCCO)C(=O)C(=O)C2C(C)C	ZINC000473244416	562904829	/nfs/dbraw/zinc/90/48/29/562904829.db2.gz	KGYWYWTWGJMDFZ-MFYXSQMNSA-N	-1	1	692.806	4.276	1	30		KIEFMM
O=C1[N-]C(=S)SC1=Cc1ccc(C=NN2C(=S)N=NC2c2ccccc2Br)cc1	ZINC000473249287	562905121	/nfs/dbraw/zinc/90/51/21/562905121.db2.gz	UDHMUDGOWFIHKK-YWMLVHOESA-N	-1	1	502.444	4.367	1	30		KIEFMM
O=C1[N-]C(=S)SC1=Cc1ccc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)cc1	ZINC000473249669	562905142	/nfs/dbraw/zinc/90/51/42/562905142.db2.gz	XXTIWKZRCQTJOW-YWMLVHOESA-N	-1	1	502.444	4.367	1	30		KIEFMM
C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC)cc(=O)[n-]2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000474609647	562905610	/nfs/dbraw/zinc/90/56/10/562905610.db2.gz	RXSGZQGAXWCSBI-LYKPNPRHSA-N	-1	1	517.692	4.223	1	30		KIEFMM
CC1(C)CCCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCCC(C)(C)C4)ccc2C3=N[O-])C1	ZINC000474609948	562905755	/nfs/dbraw/zinc/90/57/55/562905755.db2.gz	XVJVGXSZROFNRR-UHFFFAOYSA-N	-1	1	588.752	4.075	1	30		KIEFMM
COc1ncc(-c2ccc3nccc(C#CCN(C)C)c3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC000653697114	562907113	/nfs/dbraw/zinc/90/71/13/562907113.db2.gz	PMHFWKBSQDIPKJ-UHFFFAOYSA-N	-1	1	508.550	4.298	1	30		KIEFMM
CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)n(Cc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)c1C(C)C	ZINC000653778086	562911985	/nfs/dbraw/zinc/91/19/85/562911985.db2.gz	UWSFDWYFZIVLSP-BKUYFWCQSA-N	-1	1	508.502	4.107	1	30		KIEFMM
CCOC(=O)c1c(N)n(/N=C(\C)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)c(C#N)c1-c1ccco1	ZINC000653874618	562916593	/nfs/dbraw/zinc/91/65/93/562916593.db2.gz	OPKBAJMFDVKZHV-WCMJOSRZSA-N	-1	1	580.022	4.465	1	30		KIEFMM