smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1	ZINC000001491002	561676297	/nfs/dbraw/zinc/67/62/97/561676297.db2.gz	BTOMIMSUTLPSHA-UHFFFAOYSA-N	0	0	518.378	4.069	10	30	investigational	KIEERN
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1	ZINC000003286211	561681788	/nfs/dbraw/zinc/68/17/88/561681788.db2.gz	LKPRWKRQXNNBDW-YJNWBYFYSA-N	0	0	549.631	4.404	10	30		KIEERN
C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132	ZINC000004097792	560194985	/nfs/dbraw/zinc/19/49/85/560194985.db2.gz	RRBQYKQIAKFGIS-AMVRVENBSA-N	0	0	554.636	4.311	10	30	in-vitro	KIEERN
C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@H](OC(C)=O)C(=O)OC)[C@@]21C	ZINC000004175510	291825895	/nfs/dbraw/zinc/82/58/95/291825895.db2.gz	QSQFOIMEVMOMIJ-VECKENKCSA-N	0	0	528.598	4.104	10	30	biogenic,in-vitro	KIEERN
C[C@H](CNC(=O)c1ccccc1)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	ZINC000004214527	552449821	/nfs/dbraw/zinc/44/98/21/552449821.db2.gz	GUYPYYARYIIWJZ-VTVDSWFKSA-N	0	0	623.718	4.036	10	30	in-man	KIEERN
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)O[C@H](C)OC(=O)OCC)O1	ZINC000008214420	561705107	/nfs/dbraw/zinc/70/51/07/561705107.db2.gz	GCELVROFGZYBHY-JUVXQCODSA-N	0	0	568.610	4.258	10	30	investigational	KIEERN
CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1	ZINC000008214629	552984536	/nfs/dbraw/zinc/98/45/36/552984536.db2.gz	FBWNMEQMRUMQSO-UHFFFAOYSA-N	0	0	616.833	4.484	10	30	fda	KIEERN
CCC/C=C/C=C/C=C\C(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(C)=O)C2(C)C	ZINC000008234247	560207793	/nfs/dbraw/zinc/20/77/93/560207793.db2.gz	HZIPPZZEKIZPCY-PYANXVGJSA-N	0	0	538.681	4.406	10	30	in-vitro	KIEERN
C=C(C)[C@@]12O[C@@]3(CCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1	ZINC000008234252	561705349	/nfs/dbraw/zinc/70/53/49/561705349.db2.gz	MAKBJYBPYTYDBJ-OYICXTIPSA-N	0	0	652.781	4.152	10	30	in-vitro	KIEERN
C=CCn1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21	ZINC000009731316	553302618	/nfs/dbraw/zinc/30/26/18/553302618.db2.gz	XUWDZMJCFLGGJW-NHCUHLMSSA-N	0	0	519.667	4.053	10	30		KIEERN
Cc1ccc(C[C@H](CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C	ZINC000013523866	561717192	/nfs/dbraw/zinc/71/71/92/561717192.db2.gz	BYFLNNAMRBCAOL-JOCHJYFZSA-N	0	0	519.733	4.499	10	30		KIEERN
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	ZINC000014114502	561736706	/nfs/dbraw/zinc/73/67/06/561736706.db2.gz	FLFGNMFWNBOBGE-FNNZEKJRSA-N	0	0	507.672	4.025	10	30	investigational	KIEERN
COc1cc([O-])c2c3c4c5c(c(OC)c(=O)c(O)c6cc(OC)c1c2c65)CC(C)=C4C(C(C)=O)=C(OC)C3=O	ZINC000017654723	561757604	/nfs/dbraw/zinc/75/76/04/561757604.db2.gz	KPGRZWCQXQUGHK-UHFFFAOYSA-N	0	0	528.513	4.397	10	30		KIEERN
C=CCN(C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)c1ccccc1	ZINC000020156300	553600041	/nfs/dbraw/zinc/60/00/41/553600041.db2.gz	VFHUNGJDAFAJRZ-UHFFFAOYSA-N	0	0	517.445	4.131	10	30		KIEERN
C=CCn1cc(C(=O)N2C[C@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21	ZINC000020240500	553626482	/nfs/dbraw/zinc/62/64/82/553626482.db2.gz	XUWDZMJCFLGGJW-OYRHEFFESA-N	0	0	519.667	4.053	10	30		KIEERN
C=CCn1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21	ZINC000020240503	553626451	/nfs/dbraw/zinc/62/64/51/553626451.db2.gz	XUWDZMJCFLGGJW-SFTDATJTSA-N	0	0	519.667	4.053	10	30		KIEERN
COc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1CN1CCN(c2ccc(F)cc2)CC1	ZINC000020368019	553643576	/nfs/dbraw/zinc/64/35/76/553643576.db2.gz	DSKCWHUZXAPPRO-VUTHCHCSSA-N	0	0	510.635	4.120	10	30		KIEERN
O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1)NCc1cccc(C(F)(F)F)c1	ZINC000020437039	553648588	/nfs/dbraw/zinc/64/85/88/553648588.db2.gz	XEPYMVOEAQFQSQ-KIBLKLHPSA-N	0	0	513.343	4.441	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3ccc(-c4ccccc4)o3)n2-c2oc(N)nc2[C@H]1c1ccc(-c2ccccc2)o1	ZINC000020530423	553670076	/nfs/dbraw/zinc/67/00/76/553670076.db2.gz	KJDLKLXYIQVTQL-BTUGVJQXSA-N	0	0	514.497	4.169	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3ccc(-c4ccccc4)o3)n2-c2oc(N)nc2[C@@H]1c1ccc(-c2ccccc2)o1	ZINC000020530425	553669993	/nfs/dbraw/zinc/66/99/93/553669993.db2.gz	KJDLKLXYIQVTQL-WZLQQZPBSA-N	0	0	514.497	4.169	10	30		KIEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	ZINC000020609395	553678437	/nfs/dbraw/zinc/67/84/37/553678437.db2.gz	FMAAISCTKGNZTE-CNBSGPCYSA-N	0	0	519.594	4.450	10	30		KIEERN
NC(=NC(=O)Nc1ccc(Cl)cc1)NCCCCCCNC(N)=NC(=O)Nc1ccc(Cl)cc1	ZINC000022054237	553724786	/nfs/dbraw/zinc/72/47/86/553724786.db2.gz	BAYQPBKSOMKZEG-UHFFFAOYSA-N	0	0	507.426	4.126	10	30	in-vitro	KIEERN
C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C	ZINC000028536328	291825688	/nfs/dbraw/zinc/82/56/88/291825688.db2.gz	KFFHSFCOKCGBBW-VCPDXWRASA-N	0	0	504.620	4.452	10	30	biogenic,in-vitro	KIEERN
O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCCC2)c1	ZINC000029492223	553845713	/nfs/dbraw/zinc/84/57/13/553845713.db2.gz	OVEMPLHTJSSRKO-MWAVMZGNSA-N	0	0	607.693	4.446	10	30		KIEERN
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccccc2)cc1	ZINC000032303467	562037022	/nfs/dbraw/zinc/03/70/22/562037022.db2.gz	BJWZXDNEKWSGQH-RUZDIDTESA-N	0	0	527.650	4.123	10	30	in-vitro	KIEERN
C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@H](c3ccccc3)N(C(C)=O)CC4)n2)CC1	ZINC000034685683	553987306	/nfs/dbraw/zinc/98/73/06/553987306.db2.gz	WZHGUAUOCTVYCK-NDEPHWFRSA-N	0	0	516.667	4.160	10	30		KIEERN
C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@@H](c3ccccc3)N(C(C)=O)CC4)n2)CC1	ZINC000034685684	553987446	/nfs/dbraw/zinc/98/74/46/553987446.db2.gz	WZHGUAUOCTVYCK-MUUNZHRXSA-N	0	0	516.667	4.160	10	30		KIEERN
C=CCN1CCN(C(=O)[C@H](CC)Oc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1	ZINC000034685727	553987673	/nfs/dbraw/zinc/98/76/73/553987673.db2.gz	FPMSEYKLOKSMSL-VMPREFPWSA-N	0	0	501.671	4.367	10	30		KIEERN
C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1	ZINC000034685728	553987669	/nfs/dbraw/zinc/98/76/69/553987669.db2.gz	FPMSEYKLOKSMSL-WDYNHAJCSA-N	0	0	501.671	4.367	10	30		KIEERN
C=CCN1CCN(C(=O)[C@H](CC)Oc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1	ZINC000034685729	553987721	/nfs/dbraw/zinc/98/77/21/553987721.db2.gz	FPMSEYKLOKSMSL-URLMMPGGSA-N	0	0	501.671	4.367	10	30		KIEERN
C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1	ZINC000034685730	553987653	/nfs/dbraw/zinc/98/76/53/553987653.db2.gz	FPMSEYKLOKSMSL-FQLXRVMXSA-N	0	0	501.671	4.367	10	30		KIEERN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccc(Cl)cc1	ZINC000036083285	554175118	/nfs/dbraw/zinc/17/51/18/554175118.db2.gz	CUMDIZDNACRBOD-UHFFFAOYSA-N	0	0	507.997	4.303	10	30		KIEERN
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1	ZINC000036628083	554227924	/nfs/dbraw/zinc/22/79/24/554227924.db2.gz	MKVGQAFETIWZMI-UHFFFAOYSA-N	0	0	513.623	4.361	10	30		KIEERN
C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2	ZINC000043128334	554297313	/nfs/dbraw/zinc/29/73/13/554297313.db2.gz	OAKGNIRUXAZDQF-TXHRRWQRSA-N	0	0	587.714	4.156	10	30	investigational	KIEERN
COc1cc(C(=O)N2CC[C@@](CCOS(C)(=O)=O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC	ZINC000059313527	554388047	/nfs/dbraw/zinc/38/80/47/554388047.db2.gz	XAQGIKARGNJNSK-QHCPKHFHSA-N	0	0	532.442	4.169	10	30		KIEERN
COc1cc(C(=O)N2CC[C@](CCOS(C)(=O)=O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC	ZINC000059313528	554388056	/nfs/dbraw/zinc/38/80/56/554388056.db2.gz	XAQGIKARGNJNSK-HSZRJFAPSA-N	0	0	532.442	4.169	10	30		KIEERN
C=CCOC(=O)N1CCC[C@H]2CN(c3c(F)cc4c(=O)c(C(=O)OCC)cn(C5CC5)c4c3OCC)C[C@H]21	ZINC000065734148	554527275	/nfs/dbraw/zinc/52/72/75/554527275.db2.gz	NXSSBSAQWCDIII-HTAPYJJXSA-N	0	0	527.593	4.274	10	30	in-vitro	KIEERN
C#CCN(Cc1cc2c(cc1Cl)nc(C)n(C)c2=O)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1	ZINC000072107079	562721196	/nfs/dbraw/zinc/72/11/96/562721196.db2.gz	XURQMQBJUAFURJ-UHFFFAOYSA-N	0	0	525.012	4.341	10	30		KIEERN
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](OC(=O)C(F)(F)F)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(F)(F)F	ZINC000072130253	553641246	/nfs/dbraw/zinc/64/12/46/553641246.db2.gz	VEYDPUIHRFNRRV-AEQILWRHSA-N	0	0	600.936	4.391	10	30	in-vitro	KIEERN
CCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000072283612	562733041	/nfs/dbraw/zinc/73/30/41/562733041.db2.gz	ATYCGJJMRABBKG-ATPOPXNDSA-N	0	0	509.688	4.055	10	30		KIEERN
CCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000077272270	553656951	/nfs/dbraw/zinc/65/69/51/553656951.db2.gz	NDBWCPDPUWRWLM-REGDIAEZSA-N	0	0	535.077	4.477	10	30	in-vitro	KIEERN
COC(=O)[C@@H]1[C@@H](OC)[C@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@@H]2CN3CCc4c5ccc(OC)cc5[nH]c4[C@H]3C[C@@H]21	ZINC000077284770	553657542	/nfs/dbraw/zinc/65/75/42/553657542.db2.gz	AWSOQGFEQNOXNW-GXTCVXTHSA-N	0	0	633.561	4.456	10	30	in-vitro	KIEERN
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000077291684	553659029	/nfs/dbraw/zinc/65/90/29/553659029.db2.gz	LSJIADJGLCCRMG-XYWKZLDCSA-N	0	0	521.050	4.087	10	30	in-vitro	KIEERN
C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000077292779	553659686	/nfs/dbraw/zinc/65/96/86/553659686.db2.gz	HWXCCCPNWNTOHL-BPWYMFEESA-N	0	0	714.768	4.304	10	30	in-vitro	KIEERN
CS(=O)(=O)c1ccc(C#C[C@@](O)(c2ccc(N(CC3CC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1	ZINC000084690534	562749637	/nfs/dbraw/zinc/74/96/37/562749637.db2.gz	NMMZNDAQGGNURI-AREMUKBSSA-N	0	0	563.619	4.497	10	30		KIEERN
CS(=O)(=O)c1ccc(C#C[C@](O)(c2ccc(N(CC3CC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1	ZINC000084690535	562749665	/nfs/dbraw/zinc/74/96/65/562749665.db2.gz	NMMZNDAQGGNURI-SANMLTNESA-N	0	0	563.619	4.497	10	30		KIEERN
C=CC(C)(C)N1c2ccccc2[C@@](O)(C[C@H]2NC(=O)C3=Cc4c5ccccc5[nH]c4C(C)(C)C=CN3C2=O)C1=O	ZINC000086024173	553692913	/nfs/dbraw/zinc/69/29/13/553692913.db2.gz	BUTLVTAFDGYVNP-HEIROHQZSA-N	0	0	536.632	4.230	10	30	biogenic	KIEERN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]	ZINC000095574654	562770077	/nfs/dbraw/zinc/77/00/77/562770077.db2.gz	XHJXEEZSVZHTTN-HXUWFJFHSA-N	0	0	511.332	4.222	10	30		KIEERN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]	ZINC000095574655	562770053	/nfs/dbraw/zinc/77/00/53/562770053.db2.gz	XHJXEEZSVZHTTN-FQEVSTJZSA-N	0	0	511.332	4.222	10	30		KIEERN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000095580413	562771839	/nfs/dbraw/zinc/77/18/39/562771839.db2.gz	PFQCOOXXMCMKGI-HXUWFJFHSA-N	0	0	511.332	4.222	10	30		KIEERN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000095580414	562771832	/nfs/dbraw/zinc/77/18/32/562771832.db2.gz	PFQCOOXXMCMKGI-FQEVSTJZSA-N	0	0	511.332	4.222	10	30		KIEERN
N#Cc1cc(S(=O)(=O)[N-]c2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CC[NH2+]CC2)c1	ZINC000095581495	562772204	/nfs/dbraw/zinc/77/22/04/562772204.db2.gz	JRDYDIPIJZUPTM-UHFFFAOYSA-N	0	0	554.057	4.128	10	30		KIEERN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2ccc(F)cc2F)C1	ZINC000096289715	553741883	/nfs/dbraw/zinc/74/18/83/553741883.db2.gz	LCGSTKCXFIUXKL-CHQSNSNVSA-N	0	0	500.542	4.127	10	30		KIEERN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccc(F)cc2F)C1	ZINC000096289716	553741855	/nfs/dbraw/zinc/74/18/55/553741855.db2.gz	LCGSTKCXFIUXKL-AALWMKDKSA-N	0	0	500.542	4.127	10	30		KIEERN
COc1ccc(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(Br)o3)c2)c(OC)c1	ZINC000102334184	554912562	/nfs/dbraw/zinc/91/25/62/554912562.db2.gz	SYECBEQMNHRTCP-ZMOGYAJESA-N	0	0	522.377	4.014	10	30		KIEERN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)ccc1OCc1ccccc1	ZINC000102531382	554953940	/nfs/dbraw/zinc/95/39/40/554953940.db2.gz	VVYIXKBHQQSREP-SUUDBTLLSA-N	0	0	527.621	4.113	10	30		KIEERN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OCc1ccccc1	ZINC000102531391	554954191	/nfs/dbraw/zinc/95/41/91/554954191.db2.gz	VVYIXKBHQQSREP-PGFYKJRFSA-N	0	0	527.621	4.113	10	30		KIEERN
OC[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103537200	555436586	/nfs/dbraw/zinc/43/65/86/555436586.db2.gz	JJPAUHOAQDXLHF-BYPYZUCNSA-N	0	0	506.177	4.068	10	30		KIEERN
OC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103537216	555436594	/nfs/dbraw/zinc/43/65/94/555436594.db2.gz	JJPAUHOAQDXLHF-SCSAIBSYSA-N	0	0	506.177	4.068	10	30		KIEERN
OC(COCCC(F)(F)C(F)(F)Br)COCCC(F)(F)C(F)(F)Br	ZINC000103538986	555437503	/nfs/dbraw/zinc/43/75/03/555437503.db2.gz	JZHQZQXFNPILEK-UHFFFAOYSA-N	0	0	506.022	4.407	10	30		KIEERN
CC(C)c1nnc(NC(=O)CSc2nnc(SCC(=O)Nc3nnc(C(C)C)s3)n2/N=C/c2ccco2)s1	ZINC000103549547	555442773	/nfs/dbraw/zinc/44/27/73/555442773.db2.gz	SUJPVLWCVGKKAT-GZIVZEMBSA-N	0	0	592.758	4.165	10	30		KIEERN
CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3cccc(Br)c3)[nH]2)c(C#N)c1C	ZINC000103563868	555450179	/nfs/dbraw/zinc/45/01/79/555450179.db2.gz	KOAKJQXBURNWBD-NUGSKGIGSA-N	0	0	548.448	4.162	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3ccc(Cl)cc3Cl)n2-c2oc(N)nc2[C@H]1c1ccc(Cl)cc1Cl	ZINC000105219995	571392005	/nfs/dbraw/zinc/39/20/05/571392005.db2.gz	ILRVPVGYXWDFKA-DNIVAWAASA-N	0	0	520.159	4.263	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3ccc(Cl)cc3Cl)n2-c2oc(N)nc2[C@@H]1c1ccc(Cl)cc1Cl	ZINC000105219997	571391969	/nfs/dbraw/zinc/39/19/69/571391969.db2.gz	ILRVPVGYXWDFKA-RPDKKYPRSA-N	0	0	520.159	4.263	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3c(Cl)cccc3Cl)n2-c2oc(N)nc2[C@H]1c1c(Cl)cccc1Cl	ZINC000105220088	571392021	/nfs/dbraw/zinc/39/20/21/571392021.db2.gz	JRSPWUPDUAYMBV-UBYXTUIOSA-N	0	0	520.159	4.263	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3c(Cl)cccc3Cl)n2-c2oc(N)nc2[C@@H]1c1c(Cl)cccc1Cl	ZINC000105220090	571391993	/nfs/dbraw/zinc/39/19/93/571391993.db2.gz	JRSPWUPDUAYMBV-NHKNYXOTSA-N	0	0	520.159	4.263	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3ccc(Cl)c(Cl)c3)n2-c2oc(N)nc2[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000105220096	571391942	/nfs/dbraw/zinc/39/19/42/571391942.db2.gz	FEXJTEQKYDIXOE-ZSUDGLGESA-N	0	0	520.159	4.263	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3ccc(Cl)c(Cl)c3)n2-c2oc(N)nc2[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000105220101	571391932	/nfs/dbraw/zinc/39/19/32/571391932.db2.gz	FEXJTEQKYDIXOE-UMNNMYMZSA-N	0	0	520.159	4.263	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3cccc(Cl)c3Cl)n2-c2oc(N)nc2[C@H]1c1cccc(Cl)c1Cl	ZINC000105220141	571391953	/nfs/dbraw/zinc/39/19/53/571391953.db2.gz	RLZYXEQKPTUAJE-LULHVWEPSA-N	0	0	520.159	4.263	10	30		KIEERN
N#CC1=c2oc(=O)/c(=C\c3cccc(Cl)c3Cl)n2-c2oc(N)nc2[C@@H]1c1cccc(Cl)c1Cl	ZINC000105220144	571392036	/nfs/dbraw/zinc/39/20/36/571392036.db2.gz	RLZYXEQKPTUAJE-KEQVLUGWSA-N	0	0	520.159	4.263	10	30		KIEERN
O=C(NCc1ccccc1)C1=C(NNc2ccccc2)C(=O)N(C2CCCCC2)[C@H]1C(=O)NCc1ccccc1	ZINC000105676614	571408258	/nfs/dbraw/zinc/40/82/58/571408258.db2.gz	PCCUUIKWDQOCCX-XESHWVAXSA-N	0	0	537.664	4.247	10	30		KIEERN
O=C(NCc1ccccc1)C1=C(NNc2ccccc2)C(=O)N(C2CCCCC2)[C@H]1C(=O)NCc1ccccc1	ZINC000105676622	571408265	/nfs/dbraw/zinc/40/82/65/571408265.db2.gz	PCCUUIKWDQOCCX-ZSDKPVJJSA-N	0	0	537.664	4.247	10	30		KIEERN
N=C1O[C@H](c2cccc([N+](=O)[O-])c2)C(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=C1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000108465690	571425862	/nfs/dbraw/zinc/42/58/62/571425862.db2.gz	ANXKZGSXJFQQHS-VVKRRSQMSA-N	0	0	594.413	4.212	10	30		KIEERN
O=C(CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Oc1c(F)c(F)cc(F)c1F	ZINC000110715885	571431633	/nfs/dbraw/zinc/43/16/33/571431633.db2.gz	NMYJSPXIYJLCTH-UHFFFAOYSA-N	0	0	502.310	4.124	10	30		KIEERN
C[N+](C)(CCO)CCCN(CCCS(=O)(=O)[O-])S(=O)(=O)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	ZINC000150345359	717153874	/nfs/dbraw/zinc/15/38/74/717153874.db2.gz	FZCRAUGJBWCZQX-UHFFFAOYSA-O	0	0	751.498	4.322	10	30		KIEERN
CC(=O)OC[C@]12Oc3c(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(C(=O)C[C@@H](C)[C@H]4OC(C)=O)C5=O)ccc(O)c3C(=O)C1C(=O)C[C@@H](C)[C@H]2OC(C)=O	ZINC000150347295	562843232	/nfs/dbraw/zinc/84/32/32/562843232.db2.gz	OHHXJWHRQGZQJM-ACMZUNAXSA-N	0	0	750.706	4.086	10	30	in-vitro	KIEERN
O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCOS(=O)(=O)c1ccc2c3c(cccc31)CC2	ZINC000226861924	572144105	/nfs/dbraw/zinc/14/41/05/572144105.db2.gz	GUIQQTSGEUTQDK-UHFFFAOYSA-N	0	0	502.504	4.001	10	30		KIEERN
CCOC(=O)COc1ccc(CN=Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1OC	ZINC000252610377	572268201	/nfs/dbraw/zinc/26/82/01/572268201.db2.gz	IBHBUFHUVPTJBJ-UHFFFAOYSA-N	0	0	547.572	4.225	10	30		KIEERN
CC(=O)O[C@H]1C(=O)C=C(C)[C@@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]2(OC(C)=O)C(=O)C(C)=CCC1(C)C	ZINC000253388333	291520033	/nfs/dbraw/zinc/52/00/33/291520033.db2.gz	MVZQKKYLZHTDHU-CQPJVELKSA-N	0	0	596.673	4.350	10	30		KIEERN
C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(C)=O)C[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](O)[C@H]1OC(=O)C(C)C	ZINC000255214585	291519642	/nfs/dbraw/zinc/51/96/42/291519642.db2.gz	HCOFSOQJSKXVMH-SDPQPQNCSA-N	0	0	807.890	4.486	10	30		KIEERN
C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C	ZINC000255254557	572304006	/nfs/dbraw/zinc/30/40/06/572304006.db2.gz	OMBHCPPEZFBPJG-ZBAJYRRDSA-N	0	0	616.836	4.085	10	30		KIEERN
C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@]5(C(=O)O[C@@H]6CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O	ZINC000299817495	572139136	/nfs/dbraw/zinc/13/91/36/572139136.db2.gz	FPZMKWNKHQRDMW-UOFRRUQTSA-N	0	0	596.717	4.371	10	30		KIEERN
C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@]5(C(=O)O[C@@H]6CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O	ZINC000299817496	572139205	/nfs/dbraw/zinc/13/92/05/572139205.db2.gz	FPZMKWNKHQRDMW-VOGOELBUSA-N	0	0	596.717	4.371	10	30		KIEERN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(=C(C)[C@@]4(OC(C)=O)[C@@H]3C[C@]43C(=O)O[C@@H]4C[C@@](C)(O)C([C@H](C)CCCOC(C)=O)=C[C@@H]43)C[C@H]12	ZINC000299817759	572140143	/nfs/dbraw/zinc/14/01/43/572140143.db2.gz	SBGJPGSOZRPPED-BSMIDKFPSA-N	0	0	596.717	4.371	10	30		KIEERN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(=C(C)[C@@]4(OC(C)=O)[C@@H]3C[C@]43C(=O)O[C@@H]4C[C@@](C)(O)C([C@H](C)CCCOC(C)=O)=C[C@H]43)C[C@@H]12	ZINC000299817760	572140098	/nfs/dbraw/zinc/14/00/98/572140098.db2.gz	SBGJPGSOZRPPED-GHGSMTKASA-N	0	0	596.717	4.371	10	30		KIEERN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(=C(C)[C@@]4(OC(C)=O)[C@@H]3C[C@]43C(=O)O[C@@H]4C[C@@](C)(O)C([C@H](C)CCCOC(C)=O)=C[C@H]43)C[C@H]12	ZINC000299817761	572140057	/nfs/dbraw/zinc/14/00/57/572140057.db2.gz	SBGJPGSOZRPPED-HEVJWDKASA-N	0	0	596.717	4.371	10	30		KIEERN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(=C(C)[C@@]4(OC(C)=O)[C@@H]3C[C@]43C(=O)O[C@@H]4C[C@@](C)(O)C([C@H](C)CCCOC(C)=O)=C[C@@H]43)C[C@@H]12	ZINC000299817762	572140088	/nfs/dbraw/zinc/14/00/88/572140088.db2.gz	SBGJPGSOZRPPED-ZRPIISCZSA-N	0	0	596.717	4.371	10	30		KIEERN
C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@]5(C(=O)O[C@@H]6CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@H]4OC(C)=O	ZINC000390835420	572156439	/nfs/dbraw/zinc/15/64/39/572156439.db2.gz	FPZMKWNKHQRDMW-HIDHGAPOSA-N	0	0	596.717	4.371	10	30		KIEERN
C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@]5(C(=O)O[C@@H]6CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@H]65)[C@@H](C(C)=C3C[C@H]12)[C@H]4OC(C)=O	ZINC000390835422	572156370	/nfs/dbraw/zinc/15/63/70/572156370.db2.gz	FPZMKWNKHQRDMW-LIUHTADNSA-N	0	0	596.717	4.371	10	30		KIEERN
CCCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H](CO)O[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000514286875	717183669	/nfs/dbraw/zinc/18/36/69/717183669.db2.gz	LBPYGNOIHKUCOY-IALVYGIMSA-O	0	0	625.761	4.341	10	30		KIEERN
CCCCCCCCCCCCCCCC(=O)O[C@H](C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H](CO)O[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000514286876	717183687	/nfs/dbraw/zinc/18/36/87/717183687.db2.gz	LBPYGNOIHKUCOY-QEMZJVQQSA-O	0	0	625.761	4.341	10	30		KIEERN