smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCCC(C)=C1C(=O)C(=O)C(C)C(c2c(I)c(=O)n(C)c(=O)n2C)C1=O	ZINC000003597232	561682140	/nfs/dbraw/zinc/68/21/40/561682140.db2.gz	RWDRBUSKAHPDMC-LLVKDONJSA-N	0	2	512.344	2.809	1	30		KFEFLN
CC1=NN(c2nc(N)nc(C(C#N)C(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)n2)C(C)(C)C1	ZINC000005544379	561696661	/nfs/dbraw/zinc/69/66/61/561696661.db2.gz	WDMGOZATLXAKQR-LBPRGKRZSA-N	0	2	544.022	2.860	1	30		KFEFLN
CC1=NN(c2nc(N)nc([C@@H](C#N)C(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)n2)C(C)(C)C1	ZINC000005544379	561696658	/nfs/dbraw/zinc/69/66/58/561696658.db2.gz	WDMGOZATLXAKQR-LBPRGKRZSA-N	0	2	544.022	2.860	1	30		KFEFLN
COCCOCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)c1ccc(C#C/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1	ZINC000026383010	561783711	/nfs/dbraw/zinc/78/37/11/561783711.db2.gz	PENWJSPZCLPLJY-HLZMXQRRSA-N	0	2	670.716	2.644	1	30		KFEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000026567843	561797510	/nfs/dbraw/zinc/79/75/10/561797510.db2.gz	VIPSTOFSCYQRRG-QEFODHGGSA-N	0	2	677.799	2.963	1	30		KFEFLN
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl	ZINC000027521687	561864177	/nfs/dbraw/zinc/86/41/77/561864177.db2.gz	DYYRJDJMPDUTHO-UHFFFAOYSA-N	0	2	514.237	2.620	1	30		KFEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000028101100	561901531	/nfs/dbraw/zinc/90/15/31/561901531.db2.gz	OCBNGZLUZDGZCF-SSPMZZGBSA-N	0	2	647.773	2.954	1	30		KFEFLN
Cn1c[nH+]cc1CN1C[C@@H](N(Cc2cccc(C(=O)[O-])n2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815189	561962218	/nfs/dbraw/zinc/96/22/18/561962218.db2.gz	WEKDFITYBCAWSW-QFIPXVFZSA-N	0	2	543.609	2.602	1	30		KFEFLN
Cn1c[nH+]cc1CN1C[C@H](N(Cc2cccc(C(=O)[O-])n2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815191	561962268	/nfs/dbraw/zinc/96/22/68/561962268.db2.gz	WEKDFITYBCAWSW-JOCHJYFZSA-N	0	2	543.609	2.602	1	30		KFEFLN
Cn1cnc(S(=O)(=O)N(Cc2ccc(C(=O)[O-])cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1	ZINC000028815334	561962386	/nfs/dbraw/zinc/96/23/86/561962386.db2.gz	FQPVEMPAVWJDIH-QHCPKHFHSA-N	0	2	545.625	2.546	1	30		KFEFLN
Cn1cnc(S(=O)(=O)N(Cc2ccc(C(=O)[O-])cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1	ZINC000028815336	561962415	/nfs/dbraw/zinc/96/24/15/561962415.db2.gz	FQPVEMPAVWJDIH-HSZRJFAPSA-N	0	2	545.625	2.546	1	30		KFEFLN
COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2ccc(C(=O)[O-])o2)CC1	ZINC000028815719	561963255	/nfs/dbraw/zinc/96/32/55/561963255.db2.gz	FBMNOPPJPRQQOT-QFIPXVFZSA-N	0	2	596.666	2.684	1	30		KFEFLN
COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2ccc(C(=O)[O-])o2)CC1	ZINC000028815721	561963220	/nfs/dbraw/zinc/96/32/20/561963220.db2.gz	FBMNOPPJPRQQOT-JOCHJYFZSA-N	0	2	596.666	2.684	1	30		KFEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)C(C)C)C(=O)[O-]	ZINC000029389087	562016871	/nfs/dbraw/zinc/01/68/71/562016871.db2.gz	CYOTVXRLEDIZJD-SSPMZZGBSA-N	0	2	641.725	2.747	1	30		KFEFLN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029552327	562031332	/nfs/dbraw/zinc/03/13/32/562031332.db2.gz	SPFMBHDFKNTCDY-GQZHKIKZSA-N	0	2	605.518	2.859	1	30		KFEFLN
C[C@@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c(O)cc4c2C(=O)O[C@@H](C)C4)C1=O)C3=O	ZINC000036161273	562048643	/nfs/dbraw/zinc/04/86/43/562048643.db2.gz	KKAMFSFWHHEWDZ-AOOOYVTPSA-N	0	2	514.442	2.612	1	30		KFEFLN
C[C@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c(O)cc4c2C(=O)O[C@@H](C)C4)C1=O)C3=O	ZINC000036161278	562048635	/nfs/dbraw/zinc/04/86/35/562048635.db2.gz	KKAMFSFWHHEWDZ-UWVGGRQHSA-N	0	2	514.442	2.612	1	30		KFEFLN
C[C@@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c(O)cc4c2C(=O)O[C@H](C)C4)C1=O)C3=O	ZINC000036161282	562048656	/nfs/dbraw/zinc/04/86/56/562048656.db2.gz	KKAMFSFWHHEWDZ-NXEZZACHSA-N	0	2	514.442	2.612	1	30		KFEFLN
Cc1cccc(S(=O)(=O)N=C(O)NCCC=CCCNC(O)=NS(=O)(=O)c2cccc(C)c2)c1	ZINC000040380015	562073401	/nfs/dbraw/zinc/07/34/01/562073401.db2.gz	KGWAMTZINDIVNR-ONEGZZNKSA-N	0	2	508.622	2.725	1	30		KFEFLN
COc1cc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N=C(O)NC3CCC(C)CC3)cc2)ccc1NC(C)=O	ZINC000049878317	562690549	/nfs/dbraw/zinc/69/05/49/562690549.db2.gz	ACXJGFDVHGRMNG-UHFFFAOYSA-N	0	2	566.702	2.946	1	30		KFEFLN
Cc1c2ccc(NC(Nc3ccc(C#N)cc3)=[NH+]CC(=O)[O-])cc2oc(=O)c1CC(=O)NCCNC(=O)CCCC[C@H]1C[C@H]2NC(=O)N[C@H]2S1	ZINC000049926564	562694747	/nfs/dbraw/zinc/69/47/47/562694747.db2.gz	BQLWMNTZCSVYCB-OXVGDENJSA-N	0	2	702.794	2.595	1	30		KFEFLN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000058475482	562697971	/nfs/dbraw/zinc/69/79/71/562697971.db2.gz	SPFMBHDFKNTCDY-HODNIHJLSA-N	0	2	605.518	2.859	1	30		KFEFLN
COc1c(N2CCC[C@H]([N@@H+](C)CCN3c4ccc(F)cc4/C(=N/NC(N)=S)C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000058599965	562700788	/nfs/dbraw/zinc/70/07/88/562700788.db2.gz	JAOUUWGCFHMXAV-UAJCLJCVSA-N	0	2	635.722	2.667	1	30		KFEFLN
COc1c(N2CCC[C@H]([N@H+](C)CCN3c4ccc(F)cc4/C(=N/NC(N)=S)C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000058599965	562700787	/nfs/dbraw/zinc/70/07/87/562700787.db2.gz	JAOUUWGCFHMXAV-UAJCLJCVSA-N	0	2	635.722	2.667	1	30		KFEFLN
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)C[C@@H]1C(N)=[NH+]OCC	ZINC000064548891	562707941	/nfs/dbraw/zinc/70/79/41/562707941.db2.gz	WLNFPTFVXXSJSS-YHCLRWQOSA-N	0	2	525.484	2.913	1	30		KFEFLN
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)C[C@H]1C(N)=[NH+]OCC	ZINC000064548892	562707929	/nfs/dbraw/zinc/70/79/29/562707929.db2.gz	WLNFPTFVXXSJSS-LMYONFFLSA-N	0	2	525.484	2.913	1	30		KFEFLN
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)C[C@@H]1C(N)=[NH+]OC	ZINC000064549705	562708095	/nfs/dbraw/zinc/70/80/95/562708095.db2.gz	JSUNXDQYFZFLPD-RJTGGRLTSA-N	0	2	511.457	2.522	1	30		KFEFLN
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC(F)F)C[C@H]1C(N)=[NH+]OC	ZINC000064549706	562708121	/nfs/dbraw/zinc/70/81/21/562708121.db2.gz	JSUNXDQYFZFLPD-AFGBJYFZSA-N	0	2	511.457	2.522	1	30		KFEFLN
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@@H]1C(N)=[NH+]OCC	ZINC000064560020	562708472	/nfs/dbraw/zinc/70/84/72/562708472.db2.gz	SQGYCYGVWKEDBT-ARRJZKDCSA-N	0	2	532.479	2.639	1	30		KFEFLN
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H]1C(N)=[NH+]OCC	ZINC000064560022	562708483	/nfs/dbraw/zinc/70/84/83/562708483.db2.gz	SQGYCYGVWKEDBT-IGLYZZPVSA-N	0	2	532.479	2.639	1	30		KFEFLN
CN(Cc1ccc2cc3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@@H]1C3)c1ccccc1	ZINC000071280664	562716540	/nfs/dbraw/zinc/71/65/40/562716540.db2.gz	YZAIKAKHRAENEV-UOSGFGQCSA-N	0	2	583.641	2.910	1	30		KFEFLN
N#Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1	ZINC000072107024	562721141	/nfs/dbraw/zinc/72/11/41/562721141.db2.gz	BRWGFVQABBELKB-UHFFFAOYSA-N	0	2	523.549	2.760	1	30		KFEFLN
O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1	ZINC000072110279	562721771	/nfs/dbraw/zinc/72/17/71/562721771.db2.gz	GWNUFFZRDMNVCF-VWLOTQADSA-N	0	2	626.695	2.884	1	30		KFEFLN
O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1	ZINC000072110280	562721768	/nfs/dbraw/zinc/72/17/68/562721768.db2.gz	GWNUFFZRDMNVCF-RUZDIDTESA-N	0	2	626.695	2.884	1	30		KFEFLN
CC1=NN(c2nc(N)nc(C(C#N)C(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)n2)C(C)(C)C1	ZINC000073315601	562738057	/nfs/dbraw/zinc/73/80/57/562738057.db2.gz	WDMGOZATLXAKQR-GFCCVEGCSA-N	0	2	544.022	2.860	1	30		KFEFLN
CC1=NN(c2nc(N)nc([C@H](C#N)C(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)n2)C(C)(C)C1	ZINC000073315601	562738056	/nfs/dbraw/zinc/73/80/56/562738056.db2.gz	WDMGOZATLXAKQR-GFCCVEGCSA-N	0	2	544.022	2.860	1	30		KFEFLN
C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c(O)c4c(=O)cc(C)oc4cc3OC2(C)C)O[C@@H]1CCc1cc[nH+]c(N)c1	ZINC000085594073	560064757	/nfs/dbraw/zinc/06/47/57/560064757.db2.gz	TVBMXOXHBAWGEE-XJGOYTCSSA-N	0	2	523.586	2.789	1	30	biogenic,in-vitro	KFEFLN
C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c(O)c4c(=O)cc(C)oc4cc3OC2(C)C)O[C@@H]1CCc1cc[nH+]c(N)c1	ZINC000085594075	560064886	/nfs/dbraw/zinc/06/48/86/560064886.db2.gz	TVBMXOXHBAWGEE-DQCZWYHMSA-N	0	2	523.586	2.789	1	30	biogenic,in-vitro	KFEFLN
Cc1cc(O)c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1Cc1cccc(C(N)[NH3+])c1)C3	ZINC000085594080	560064848	/nfs/dbraw/zinc/06/48/48/560064848.db2.gz	KYDNRAPZLRWRBB-BUXYKGQHSA-N	0	2	563.651	2.728	1	30	biogenic,in-vitro	KFEFLN
Cc1cc(O)c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc(C(N)[NH3+])c1)C3	ZINC000085594082	560064806	/nfs/dbraw/zinc/06/48/06/560064806.db2.gz	KYDNRAPZLRWRBB-WMKNUWDHSA-N	0	2	563.651	2.728	1	30	biogenic,in-vitro	KFEFLN
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cc2ccc(Cl)cc2)nn1CC(N)=O	ZINC000095584471	562773251	/nfs/dbraw/zinc/77/32/51/562773251.db2.gz	CMVATMYSIIEDTP-UHFFFAOYSA-N	0	2	529.991	2.929	1	30		KFEFLN
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H]4O[C@@]45[C@@H](C[C@H](O)[C@@H](O)C5(C)C)[C@]3(C)C(=O)C[C@]12C	ZINC000095589543	562774993	/nfs/dbraw/zinc/77/49/93/562774993.db2.gz	UDGZYWGMEOFTBD-WBRWCAQASA-N	0	2	578.743	2.726	1	30		KFEFLN
Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1	ZINC000095603789	562780694	/nfs/dbraw/zinc/78/06/94/562780694.db2.gz	GOIFBKSVWMRRGJ-MVOZIGHISA-N	0	2	583.732	2.879	1	30		KFEFLN
CC(=O)OC1=C2C(C)C(OC(=O)C(O)CNC(=O)c3ccc(N=[N+]=[N-])cc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C	ZINC000095608832	562783735	/nfs/dbraw/zinc/78/37/35/562783735.db2.gz	VGRNAVLNNPJBCB-PTGARHHTSA-N	0	2	818.833	2.936	1	30		KFEFLN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(Cl)c4O)nc3)NC(=O)NC1=O)C2	ZINC000096173611	562791428	/nfs/dbraw/zinc/79/14/28/562791428.db2.gz	ZANPSDXWLYKCQF-AREMUKBSSA-N	0	2	502.914	2.702	1	30		KFEFLN
COc1ccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(-n3[nH]c(C)cc3=O)c2C#N)cc1OC	ZINC000103187572	562815455	/nfs/dbraw/zinc/81/54/55/562815455.db2.gz	JAMOJRAOHZXOOM-UHFFFAOYSA-N	0	2	507.532	2.536	1	30		KFEFLN
COc1ccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3N=C(C)CC3=O)c2C#N)cc1OC	ZINC000103187572	562815454	/nfs/dbraw/zinc/81/54/54/562815454.db2.gz	JAMOJRAOHZXOOM-UHFFFAOYSA-N	0	2	507.532	2.536	1	30		KFEFLN
N#Cc1ccccc1N1CC[NH+](CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)CC1	ZINC000103231185	562818255	/nfs/dbraw/zinc/81/82/55/562818255.db2.gz	MMFFPMFZSRARIY-UHFFFAOYSA-N	0	2	558.614	2.516	1	30		KFEFLN
N#Cc1ccc(N2CC[NH+](CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CC2)cc1	ZINC000103231218	562818233	/nfs/dbraw/zinc/81/82/33/562818233.db2.gz	HASLTIYSFWLXDN-UHFFFAOYSA-N	0	2	558.614	2.516	1	30		KFEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000103267246	562822366	/nfs/dbraw/zinc/82/23/66/562822366.db2.gz	AVVLVAORMGMHDQ-CDGVZNBLSA-N	0	2	530.622	2.515	1	30		KFEFLN
N#Cc1cccc(CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c2nc3ccc(-c4ccccc4)cc3s2)c1	ZINC000144674839	562836564	/nfs/dbraw/zinc/83/65/64/562836564.db2.gz	UJZDQDKOEVYEOF-QHCPKHFHSA-N	0	2	554.675	2.896	1	30		KFEFLN
N#Cc1cccc(CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c2nc3ccc(-c4ccccc4)cc3s2)c1	ZINC000144674839	562836563	/nfs/dbraw/zinc/83/65/63/562836563.db2.gz	UJZDQDKOEVYEOF-QHCPKHFHSA-N	0	2	554.675	2.896	1	30		KFEFLN
N#Cc1cccc(CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c2nc3ccc(-c4ccccc4)cc3s2)c1	ZINC000144675017	562836592	/nfs/dbraw/zinc/83/65/92/562836592.db2.gz	UJZDQDKOEVYEOF-HSZRJFAPSA-N	0	2	554.675	2.896	1	30		KFEFLN
N#Cc1cccc(CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c2nc3ccc(-c4ccccc4)cc3s2)c1	ZINC000144675017	562836591	/nfs/dbraw/zinc/83/65/91/562836591.db2.gz	UJZDQDKOEVYEOF-HSZRJFAPSA-N	0	2	554.675	2.896	1	30		KFEFLN
COc1ccc(C=C(O)NC(=[NH2+])N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[n-]3)c(F)c2)cc1OC	ZINC000146170154	562838308	/nfs/dbraw/zinc/83/83/08/562838308.db2.gz	JWMOKEBRSGKDDG-JOCHJYFZSA-N	0	2	566.638	2.652	1	30		KFEFLN
COc1ccc(C=C(O)NC(=[NH2+])N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[n-]3)cc2)cc1OC	ZINC000146221462	562838386	/nfs/dbraw/zinc/83/83/86/562838386.db2.gz	AEWGFSGAPHPPHI-JOCHJYFZSA-N	0	2	548.648	2.513	1	30		KFEFLN
CC(=O)N1CCN(c2ncnc(C)c2C#Cc2cnc(C)c(NS(=O)(=O)c3ccc(F)cc3F)c2)CC1	ZINC000149142312	562842190	/nfs/dbraw/zinc/84/21/90/562842190.db2.gz	BIGGQTMSVYWDRT-UHFFFAOYSA-N	0	2	526.569	2.636	1	30		KFEFLN
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000150609906	562848305	/nfs/dbraw/zinc/84/83/05/562848305.db2.gz	KXTYAXXZOFHNIV-NHEAKNKASA-N	0	2	697.694	2.712	1	30		KFEFLN
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000150609906	562848304	/nfs/dbraw/zinc/84/83/04/562848304.db2.gz	KXTYAXXZOFHNIV-NHEAKNKASA-N	0	2	697.694	2.712	1	30		KFEFLN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N(C)C)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347198	562861926	/nfs/dbraw/zinc/86/19/26/562861926.db2.gz	VRCFRNZNSBFZPU-RDFDBGBDSA-N	0	2	752.814	2.533	1	30		KFEFLN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(NC[C@@H]3CCCO3)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347229	562861944	/nfs/dbraw/zinc/86/19/44/562861944.db2.gz	MPNMCLALGPCYFJ-QKTWDRMASA-N	0	2	808.878	2.740	1	30		KFEFLN
COC(CCNC1=C2NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c(O)c4C)C2=O)C1=O)C3=O)OC	ZINC000169347976	562862089	/nfs/dbraw/zinc/86/20/89/562862089.db2.gz	OPQWMOOPYSTRED-GKUTZVIJSA-N	0	2	826.893	2.570	1	30		KFEFLN
CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1	ZINC000169697492	562866465	/nfs/dbraw/zinc/86/64/65/562866465.db2.gz	QMHDAOPDYMKXPK-UHFFFAOYSA-N	0	2	515.542	2.758	1	30		KFEFLN
COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)cc1F	ZINC000169697496	562866456	/nfs/dbraw/zinc/86/64/56/562866456.db2.gz	KQDCIDIPHDFLGO-UHFFFAOYSA-N	0	2	501.515	2.504	1	30		KFEFLN
COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)s1	ZINC000169697523	562866468	/nfs/dbraw/zinc/86/64/68/562866468.db2.gz	MWXFUTSDPZBPAJ-UHFFFAOYSA-N	0	2	506.009	2.941	1	30		KFEFLN
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(C(=O)N3CCN(C)CC3)C4=O)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	ZINC000299843370	562888994	/nfs/dbraw/zinc/88/89/94/562888994.db2.gz	OOJMAYVXLAAICQ-CYNVFKSFSA-N	0	2	821.921	2.775	1	30		KFEFLN
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(C(=O)N3CCN(C)CC3)C4=O)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	ZINC000299843371	562889006	/nfs/dbraw/zinc/88/90/06/562889006.db2.gz	OOJMAYVXLAAICQ-MBAYPILRSA-N	0	2	821.921	2.775	1	30		KFEFLN
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(C(=O)N3CCN(C)CC3)C4=O)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	ZINC000299843372	562888991	/nfs/dbraw/zinc/88/89/91/562888991.db2.gz	OOJMAYVXLAAICQ-QVPZFUCBSA-N	0	2	821.921	2.775	1	30		KFEFLN
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(C(=O)N3CCN(C)CC3)C4=O)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	ZINC000299843373	562889001	/nfs/dbraw/zinc/88/90/01/562889001.db2.gz	OOJMAYVXLAAICQ-YQYNXVOSSA-N	0	2	821.921	2.775	1	30		KFEFLN
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847494	562889934	/nfs/dbraw/zinc/88/99/34/562889934.db2.gz	KXTYAXXZOFHNIV-IDAOHHOESA-N	0	2	697.694	2.712	1	30		KFEFLN
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847494	562889933	/nfs/dbraw/zinc/88/99/33/562889933.db2.gz	KXTYAXXZOFHNIV-IDAOHHOESA-N	0	2	697.694	2.712	1	30		KFEFLN
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847497	562889947	/nfs/dbraw/zinc/88/99/47/562889947.db2.gz	KXTYAXXZOFHNIV-KLBJGZCXSA-N	0	2	697.694	2.712	1	30		KFEFLN
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847497	562889946	/nfs/dbraw/zinc/88/99/46/562889946.db2.gz	KXTYAXXZOFHNIV-KLBJGZCXSA-N	0	2	697.694	2.712	1	30		KFEFLN
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847499	562889959	/nfs/dbraw/zinc/88/99/59/562889959.db2.gz	KXTYAXXZOFHNIV-NQHOVJETSA-N	0	2	697.694	2.712	1	30		KFEFLN
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847499	562889958	/nfs/dbraw/zinc/88/99/58/562889958.db2.gz	KXTYAXXZOFHNIV-NQHOVJETSA-N	0	2	697.694	2.712	1	30		KFEFLN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(NC[C@H]3CCCO3)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299857244	562892122	/nfs/dbraw/zinc/89/21/22/562892122.db2.gz	MPNMCLALGPCYFJ-KJSPDULKSA-N	0	2	808.878	2.740	1	30		KFEFLN
Cc1cc(N=C2C=CC(=[NH+]C([O-])=c3ccc(=C(O)Nc4ccc(Nc5cc(C)n(C)c(=N)n5)cc4)cc3)C=C2)nc(=N)n1C	ZINC000377819969	562896181	/nfs/dbraw/zinc/89/61/81/562896181.db2.gz	IFKBHGMABGZCCH-UHFFFAOYSA-O	0	2	589.684	2.761	1	30		KFEFLN
CC1=C(N)C(=O)C(C(C)(C)CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C(C)C1=O	ZINC000473132709	562900262	/nfs/dbraw/zinc/90/02/62/562900262.db2.gz	UTXUMLHMDDSISB-UHFFFAOYSA-N	0	2	564.614	2.940	1	30		KFEFLN
CC(C)(C)OC(=O)N=C(NCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1)NC(=O)OC(C)(C)C	ZINC000017306944	561754574	/nfs/dbraw/zinc/75/45/74/561754574.db2.gz	BEEUXSVKXNUYLF-UHFFFAOYSA-N	0	2	594.714	2.900	3	30		KFEFLN
COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(CC(C)C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1	ZINC000072147715	562729843	/nfs/dbraw/zinc/72/98/43/562729843.db2.gz	QPXHUAMNLVBPGX-ZGEQHTBPSA-N	0	2	640.693	2.919	3	30		KFEFLN