smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@@H](C(=O)c1cc(Br)ccc1Cl)c1cccs1	ZINC000052902931	214153693	/nfs/dbraw/zinc/15/36/93/214153693.db2.gz	VNISHLIDGLPLOT-SNVBAGLBSA-N	0	0	340.629	4.654	10	30		EJEERN
CC1CCC2(CSC(Nc3ccc(Br)cc3)=N2)CC1	ZINC000053099221	214163898	/nfs/dbraw/zinc/16/38/98/214163898.db2.gz	FRWWLUCPDCRHBK-UHFFFAOYSA-N	0	0	339.302	4.722	10	30		EJEERN
CCc1ccc(C(=O)[C@H](C#N)c2ccccc2Br)s1	ZINC000055333753	214309245	/nfs/dbraw/zinc/30/92/45/214309245.db2.gz	FHHYUBMVBMQJKK-GFCCVEGCSA-N	0	0	334.238	4.563	10	30		EJEERN
CCCOC(=O)c1ccc(/N=C\c2ccc(Br)cc2)cc1	ZINC000100209089	219094344	/nfs/dbraw/zinc/09/43/44/219094344.db2.gz	IPOICTANDVXVTC-UNOMPAQXSA-N	0	0	346.224	4.767	10	30		EJEERN
O=[N+]([O-])c1cc(/C=N\c2ccc(Br)cc2)ccc1Cl	ZINC000100480076	219100621	/nfs/dbraw/zinc/10/06/21/219100621.db2.gz	HFHMUNIBZKQJIS-PXNMLYILSA-N	0	0	339.576	4.761	10	30		EJEERN
CCCCCCCOc1ccc(OC(=O)c2ccc(O)cc2)cc1	ZINC000101005928	219113711	/nfs/dbraw/zinc/11/37/11/219113711.db2.gz	LSFVISCFNQNTIO-UHFFFAOYSA-N	0	0	328.408	4.961	10	30		EJEERN
C[C@@]12CC[C@H]3c4ccc(OCCCC#N)cc4CC[C@@H]3[C@@H]1CCC2=O	ZINC000004369952	210181752	/nfs/dbraw/zinc/18/17/52/210181752.db2.gz	LFBNAHBTJGQSAO-BPBCIEFSSA-N	0	0	337.463	4.794	10	30		EJEERN
N#C[C@@H]1CCCCC[C@@H]1Nc1cc(Br)ccc1Cl	ZINC000104013984	219339071	/nfs/dbraw/zinc/33/90/71/219339071.db2.gz	WHGJFTBRTYZQEM-GWCFXTLKSA-N	0	0	327.653	4.987	10	30		EJEERN
Cc1ccc([C@H](C#N)C(=O)c2sccc2Br)cc1C	ZINC000104302295	219373033	/nfs/dbraw/zinc/37/30/33/219373033.db2.gz	QGCDVSDETKBQPC-LBPRGKRZSA-N	0	0	334.238	4.618	10	30		EJEERN
Cc1sc(N=NCc2c[nH]c3ccccc23)nc1-c1ccc(C)cc1	ZINC000040570759	213352704	/nfs/dbraw/zinc/35/27/04/213352704.db2.gz	LNLZALVACFSCFF-WSDLNYQXSA-N	0	0	346.459	4.776	10	30		EJEERN
Clc1cc(C=NNc2ccc(Br)cc2)cc(Cl)n1	ZINC000033376840	202259713	/nfs/dbraw/zinc/25/97/13/202259713.db2.gz	JMWMZELLQWQVEN-FRKPEAEDSA-N	0	0	345.027	4.597	10	30		EJEERN
N#C[C@H](Nc1ccc(Cl)cc1)c1ccc(F)c(Br)c1	ZINC000037936013	213174723	/nfs/dbraw/zinc/17/47/23/213174723.db2.gz	YXLWNAAPCFRZFW-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@@H](Nc1cccc(Cl)c1)c1ccc(F)c(Br)c1	ZINC000037937228	213174712	/nfs/dbraw/zinc/17/47/12/213174712.db2.gz	BCLIJRUAYSOCIH-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
C/C(CCc1ccc(OCc2ccccc2Br)cc1)=N\O	ZINC000019809305	212071224	/nfs/dbraw/zinc/07/12/24/212071224.db2.gz	WCOXYIASEXDHGI-CPNJWEJPSA-N	0	0	348.240	4.811	10	30		EJEERN
C/C(CCc1ccc(OCc2ccc(Br)cc2)cc1)=N\O	ZINC000019809320	212070831	/nfs/dbraw/zinc/07/08/31/212070831.db2.gz	BZXROMVHXPQPIB-CPNJWEJPSA-N	0	0	348.240	4.811	10	30		EJEERN
C=C(C)CN(CC)C(=O)c1cc(-c2ccc(C(C)(C)C)cc2)on1	ZINC000022335165	258016379	/nfs/dbraw/zinc/01/63/79/258016379.db2.gz	PEJCJVNQDFZRPI-UHFFFAOYSA-N	0	0	326.440	4.677	10	30		EJEERN
C(=NN=c1[nH]c2ccccc2[nH]1)c1ccccc1OCc1ccccc1	ZINC000030885340	518380920	/nfs/dbraw/zinc/38/09/20/518380920.db2.gz	XVYURBUIQDMTTN-HMAPJEAMSA-N	0	0	342.402	4.588	10	30		EJEERN
CC(C)(C)c1ccc(N=C2SCC(=O)N2Cc2cccs2)cc1	ZINC000254833367	519034495	/nfs/dbraw/zinc/03/44/95/519034495.db2.gz	CODAHMXFXKOGIN-UHFFFAOYSA-N	0	0	344.505	4.809	10	30		EJEERN
CCOC(=O)c1c(/N=C\c2cccc(OC)c2)sc2c1CCCC2	ZINC000000524350	521375936	/nfs/dbraw/zinc/37/59/36/521375936.db2.gz	OURATHKGHDUPDG-NDENLUEZSA-N	0	0	343.448	4.563	10	30		EJEERN
CCn1nccc1C(=O)/C=C\c1ccc(-c2cccc(Cl)c2)o1	ZINC000035678820	523709702	/nfs/dbraw/zinc/70/97/02/523709702.db2.gz	MVYSVNPFFRPQEQ-VURMDHGXSA-N	0	0	326.783	4.713	10	30		EJEERN
CCCCCCCC[C@@H]1[NH2+][C@@H](C(=O)[O-])Cc2c3ccccc3[nH]c21	ZINC000044386874	563926356	/nfs/dbraw/zinc/92/63/56/563926356.db2.gz	RHXHTRJCZOTMQA-ZWKOTPCHSA-N	0	0	328.456	4.559	10	30		EJEERN
C=C(CC)CC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000685960482	564177114	/nfs/dbraw/zinc/17/71/14/564177114.db2.gz	MLAKJOONBFQSKU-UHFFFAOYSA-N	0	0	331.456	4.739	10	30		EJEERN
Brc1cccc(C#Cc2cccc(Br)c2)c1	ZINC000098089993	219083306	/nfs/dbraw/zinc/08/33/06/219083306.db2.gz	WSXUXTVJTIPBAF-UHFFFAOYSA-N	0	0	336.026	4.611	10	30		EJEERN
CCCCCCCCCn1c(CCCNC(C)=O)nc2ccccc21	ZINC000102145267	219187472	/nfs/dbraw/zinc/18/74/72/219187472.db2.gz	PZQRRDYGIKOQLC-UHFFFAOYSA-N	0	0	343.515	4.856	10	30		EJEERN
N#Cc1c(Cl)c(C#N)c(Nc2ccc(F)cc2F)c(C#N)c1Cl	ZINC000003607230	210064279	/nfs/dbraw/zinc/06/42/79/210064279.db2.gz	RYWZYZZJILHHSA-UHFFFAOYSA-N	0	0	349.127	4.630	10	30		EJEERN
N#C[C@H]1CCCCC[C@H]1Nc1cc(Br)ccc1Cl	ZINC000104013973	219339128	/nfs/dbraw/zinc/33/91/28/219339128.db2.gz	WHGJFTBRTYZQEM-ZWNOBZJWSA-N	0	0	327.653	4.987	10	30		EJEERN
C/C(=N/O)c1ccc(C)cc1OCc1cc(Br)cs1	ZINC000104334389	219374944	/nfs/dbraw/zinc/37/49/44/219374944.db2.gz	MKXKQPYRLQTOSJ-YBEGLDIGSA-N	0	0	340.242	4.596	10	30		EJEERN
C=C(C)n1c2cc(C)c(C)cc2n(Cc2cccc(Cl)c2)c1=O	ZINC000040311246	213290731	/nfs/dbraw/zinc/29/07/31/213290731.db2.gz	LWLJFLJBERNGQO-UHFFFAOYSA-N	0	0	326.827	4.612	10	30		EJEERN
C=C(Br)Cn1c2ccccc2nc1-c1cccc(C)c1	ZINC000040239593	213285070	/nfs/dbraw/zinc/28/50/70/213285070.db2.gz	OUYVZCRSYGBBOT-UHFFFAOYSA-N	0	0	327.225	4.920	10	30		EJEERN
N#C[C@H](Nc1ccc(Br)cc1)c1c(F)cccc1Cl	ZINC000037936331	202066516	/nfs/dbraw/zinc/06/65/16/202066516.db2.gz	LNBOBICCYQNYFK-ZDUSSCGKSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@H](Nc1cccc(Br)c1)c1c(F)cccc1Cl	ZINC000037937552	213175325	/nfs/dbraw/zinc/17/53/25/213175325.db2.gz	JSSQDSULLVFUDM-ZDUSSCGKSA-N	0	0	339.595	4.918	10	30		EJEERN
O=C(/C=C\c1c[nH]c2ccccc12)c1ccc(Br)cc1	ZINC000033926419	212969583	/nfs/dbraw/zinc/96/95/83/212969583.db2.gz	DVZIOCNFAKCQMB-YFHOEESVSA-N	0	0	326.193	4.827	10	30		EJEERN
CC[C@@H]1CCc2c(C#N)c(NC(=O)/C=C\c3ccc(C)o3)sc2C1	ZINC000033857500	202270585	/nfs/dbraw/zinc/27/05/85/202270585.db2.gz	PAGLLPDVNALRLH-FNOHHLHBSA-N	0	0	340.448	4.688	10	30		EJEERN
CC[C@@H](Nc1ccc(C#N)cc1)c1cc(Br)ccc1O	ZINC000019951259	212089219	/nfs/dbraw/zinc/08/92/19/212089219.db2.gz	IFWVPKXXADEXLH-OAHLLOKOSA-N	0	0	331.213	4.590	10	30		EJEERN
CCCCCCCCCCCCOCCC[NH2+][C@@H](C)CC(=O)[O-]	ZINC000084758844	203538486	/nfs/dbraw/zinc/53/84/86/203538486.db2.gz	MLWPGZSCOZMERO-SFHVURJKSA-N	0	0	329.525	4.767	10	30	in-man	EJEERN
C[C@](F)(C(F)(F)F)C(F)(F)OC(F)(F)[C@](C)(F)C(F)(F)F	ZINC000103645213	204084670	/nfs/dbraw/zinc/08/46/70/204084670.db2.gz	ZNTPXIWYNSJOOV-ZXZARUISSA-N	0	0	346.111	4.770	10	30		EJEERN
C=C(Br)Cn1c2ccccc2nc1-c1ccc(F)cc1	ZINC000008787290	211008091	/nfs/dbraw/zinc/00/80/91/211008091.db2.gz	JOIHOENYYINMHO-UHFFFAOYSA-N	0	0	331.188	4.751	10	30		EJEERN
C#C[C@H](C/C(C)=C/CC)OC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C	ZINC000083434101	262506433	/nfs/dbraw/zinc/50/64/33/262506433.db2.gz	VIJNZIMSXBOJQK-ZFVGTAQWSA-N	0	0	329.267	4.869	10	30		EJEERN
COc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1OC	ZINC000004924794	525773807	/nfs/dbraw/zinc/77/38/07/525773807.db2.gz	ORCBZWJMLWFRHS-XQNSMLJCSA-N	0	0	346.430	4.745	10	30		EJEERN
COc1cccc(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)c1	ZINC000033932144	525778359	/nfs/dbraw/zinc/77/83/59/525778359.db2.gz	IUZJFQOGXWPJMD-GRSHGNNSSA-N	0	0	343.839	4.918	10	30		EJEERN
CC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@H]1c1ccc(C)cc1	ZINC000000106725	563228386	/nfs/dbraw/zinc/22/83/86/563228386.db2.gz	RFOBMUHWOVIWSF-JOCHJYFZSA-N	0	0	346.430	4.522	10	30		EJEERN
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H](OC)OC1=O	ZINC000096023715	563983090	/nfs/dbraw/zinc/98/30/90/563983090.db2.gz	BQAWJLFWEBGZIH-UCJSMETPSA-N	0	0	330.468	4.797	10	30		EJEERN
O=C1CCCC2=C1[C@@H](c1cccs1)c1c([nH]nc1-c1ccccc1)N2	ZINC000006733063	564096630	/nfs/dbraw/zinc/09/66/30/564096630.db2.gz	GPNZVAMMPJSZBO-QGZVFWFLSA-N	0	0	347.443	4.703	10	30		EJEERN
C[C@@H](Nc1ccc(F)c(C#N)c1)c1sccc1Br	ZINC000051636099	214098951	/nfs/dbraw/zinc/09/89/51/214098951.db2.gz	PTXWQHWNPQNLPY-MRVPVSSYSA-N	0	0	325.206	4.694	10	30		EJEERN
N#C[C@@H](C(=O)c1ccccc1Cl)c1ccccc1Br	ZINC000055333923	214309329	/nfs/dbraw/zinc/30/93/29/214309329.db2.gz	XGDHESXPJCBPED-GFCCVEGCSA-N	0	0	334.600	4.593	10	30		EJEERN
CC(=O)Nc1ccc(C)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1	ZINC000100010425	219088385	/nfs/dbraw/zinc/08/83/85/219088385.db2.gz	HGGQYWJHZUQETM-UFWORHAWSA-N	0	0	337.206	4.716	10	30		EJEERN
CC/C(=N/O)c1ccc(OCc2sccc2Br)cc1	ZINC000104184387	219356842	/nfs/dbraw/zinc/35/68/42/219356842.db2.gz	XVKKFONTYOZMHT-SSZFMOIBSA-N	0	0	340.242	4.678	10	30		EJEERN
C=C(C)n1c2cc(C)c(C)cc2n(Cc2ccc(Cl)cc2)c1=O	ZINC000040311248	213291129	/nfs/dbraw/zinc/29/11/29/213291129.db2.gz	TYUOXHPCRCEONV-UHFFFAOYSA-N	0	0	326.827	4.612	10	30		EJEERN
COc1ccc(OC)c(C(=O)/C=C\c2ccc(Cl)cc2Cl)c1	ZINC000027553428	202155917	/nfs/dbraw/zinc/15/59/17/202155917.db2.gz	VYCOAGNCTSVFKT-DAXSKMNVSA-N	0	0	337.202	4.907	10	30		EJEERN
CCCCNC(=NC(=O)c1ccc(Cl)c(Cl)c1)OCC(C)C	ZINC000035817081	213050592	/nfs/dbraw/zinc/05/05/92/213050592.db2.gz	XBNBMCBVAJLKNM-UHFFFAOYSA-N	0	0	345.270	4.552	10	30		EJEERN
CC[C@@H](C)NC(=NC(=O)c1ccc(Cl)c(Cl)c1)OCC(C)C	ZINC000035817075	213050412	/nfs/dbraw/zinc/05/04/12/213050412.db2.gz	UEWKCZBEORHBFB-LLVKDONJSA-N	0	0	345.270	4.550	10	30		EJEERN
Brc1cccc(NC2=NC[C@H](c3ccccc3)S2)c1	ZINC000035083680	213006983	/nfs/dbraw/zinc/00/69/83/213006983.db2.gz	JFUKACBKSJJAGU-CQSZACIVSA-N	0	0	333.254	4.514	10	30		EJEERN
CC[C@H](Nc1ccc(C#N)cc1)c1cc(Br)ccc1O	ZINC000019951263	212089849	/nfs/dbraw/zinc/08/98/49/212089849.db2.gz	IFWVPKXXADEXLH-HNNXBMFYSA-N	0	0	331.213	4.590	10	30		EJEERN
CCCCC(=O)Nc1c(C)cc2nc(N=NC(C)CC)sc2c1C	ZINC000078397674	217047539	/nfs/dbraw/zinc/04/75/39/217047539.db2.gz	PSMOHIXVWOTWBG-CIAFOILYSA-N	0	0	346.500	4.662	10	30		EJEERN
CCC(C)N=Nc1nc2cc(NC(=O)c3ccccc3)ccc2s1	ZINC000078397606	217047596	/nfs/dbraw/zinc/04/75/96/217047596.db2.gz	WJQRUNXZGGBHOM-CIAFOILYSA-N	0	0	338.436	4.746	10	30		EJEERN
O=[N+]([O-])c1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)cc1	ZINC000009086606	211039506	/nfs/dbraw/zinc/03/95/06/211039506.db2.gz	VQAJJLWJTYWIAO-FYJGNVAPSA-N	0	0	342.358	4.889	10	30		EJEERN
COc1ccc(N=C/C=C2/N(C)c3ccccc3C2(C)C)c(OC)c1	ZINC000255998121	257845172	/nfs/dbraw/zinc/84/51/72/257845172.db2.gz	QWIGSMCPAKBYLY-ULUZADDESA-N	0	0	336.435	4.718	10	30		EJEERN
c1ccc(C2=NC(=Nc3nc4ccccc4[nH]3)N=C2c2ccccc2)cc1	ZINC000001606092	563396016	/nfs/dbraw/zinc/39/60/16/563396016.db2.gz	HKHXFOTXWNZWQH-UHFFFAOYSA-N	0	0	349.397	4.543	10	30		EJEERN
CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)C1C(=O)C2=O	ZINC000014774001	563982927	/nfs/dbraw/zinc/98/29/27/563982927.db2.gz	QDFALZMZLBCVCD-HXUWFJFHSA-N	0	0	330.424	4.697	10	30	biogenic	EJEERN
C#CCCCCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000685959050	564177072	/nfs/dbraw/zinc/17/70/72/564177072.db2.gz	JLGPNINXHMDLJC-UHFFFAOYSA-N	0	0	343.467	4.577	10	30		EJEERN
Cc1ccc(NC2=NC3(CS2)CCCCC3)c(Br)c1	ZINC000053097548	214163202	/nfs/dbraw/zinc/16/32/02/214163202.db2.gz	WAPIIEJQGGCCPD-UHFFFAOYSA-N	0	0	339.302	4.784	10	30		EJEERN
C=CCNc1ccccc1C(=O)N(C/C=C/c1ccccc1)C1CC1	ZINC000055036180	214265886	/nfs/dbraw/zinc/26/58/86/214265886.db2.gz	IKEJJUVHDZGJDA-DHZHZOJOSA-N	0	0	332.447	4.603	10	30		EJEERN
CSc1nsc(C=CNc2cccc(C(F)(F)F)c2)c1C#N	ZINC000100381587	219097773	/nfs/dbraw/zinc/09/77/73/219097773.db2.gz	XKPGYTCSJYFYLA-WAYWQWQTSA-N	0	0	341.383	4.838	10	30		EJEERN
C=CCc1ccccc1Oc1cc(C=O)cc(OC)c1OC(C)C	ZINC000004227203	210148683	/nfs/dbraw/zinc/14/86/83/210148683.db2.gz	MJGLFNUCRDAUKA-UHFFFAOYSA-N	0	0	326.392	4.816	10	30		EJEERN
N#C[C@H]1CCCCC[C@@H]1Nc1cc(Br)ccc1Cl	ZINC000104013977	219339134	/nfs/dbraw/zinc/33/91/34/219339134.db2.gz	WHGJFTBRTYZQEM-MFKMUULPSA-N	0	0	327.653	4.987	10	30		EJEERN
CN(Cc1cc(Br)cs1)c1ccc(C#N)cc1Cl	ZINC000104016958	219339220	/nfs/dbraw/zinc/33/92/20/219339220.db2.gz	PHBCCEOCKCNKAL-UHFFFAOYSA-N	0	0	341.661	4.672	10	30		EJEERN
CO[C@]1(c2ccccc2)OC(c2ccccc2)=C(c2ccccc2)C1=O	ZINC000040394392	213297130	/nfs/dbraw/zinc/29/71/30/213297130.db2.gz	OBUGNIGMLPKNTB-HSZRJFAPSA-N	0	0	342.394	4.654	10	30		EJEERN
C=C(C)n1c2cc(C)c(C)cc2n(Cc2ccccc2Cl)c1=O	ZINC000040311232	213290828	/nfs/dbraw/zinc/29/08/28/213290828.db2.gz	FCEWKWFMNLNLPC-UHFFFAOYSA-N	0	0	326.827	4.612	10	30		EJEERN
C=C(Br)Cn1c2ccccc2nc1-c1cccc(OC)c1	ZINC000040250087	213285182	/nfs/dbraw/zinc/28/51/82/213285182.db2.gz	VPKGEHGAELCTAS-UHFFFAOYSA-N	0	0	343.224	4.621	10	30		EJEERN
N#C[C@H](Nc1ccccc1Br)c1c(F)cccc1Cl	ZINC000037938502	202065883	/nfs/dbraw/zinc/06/58/83/202065883.db2.gz	QXJAFGYSCPBPDV-ZDUSSCGKSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@@H](C(=O)c1ccccc1Cl)c1ccc(Br)cc1	ZINC000037345056	213140180	/nfs/dbraw/zinc/14/01/80/213140180.db2.gz	NTAAMHHINXMPDP-CYBMUJFWSA-N	0	0	334.600	4.593	10	30		EJEERN
N#C[C@H](C(=O)c1ccccc1Cl)c1cccc(Br)c1	ZINC000036765830	202330680	/nfs/dbraw/zinc/33/06/80/202330680.db2.gz	CFWCBYRPSMCWJX-ZDUSSCGKSA-N	0	0	334.600	4.593	10	30		EJEERN
CCCOC(=O)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000005431104	201650436	/nfs/dbraw/zinc/65/04/36/201650436.db2.gz	KXGWWKPAGGFMRE-ODLFYWEKSA-N	0	0	346.770	4.566	10	30		EJEERN
CC[C@@H](Nc1ccccc1C#N)c1cc(Br)ccc1O	ZINC000019921655	212083466	/nfs/dbraw/zinc/08/34/66/212083466.db2.gz	QCYNOBMXUGBWCV-CQSZACIVSA-N	0	0	331.213	4.590	10	30		EJEERN
N#CCCN(Cc1cc(Br)ccc1F)c1ccccc1	ZINC000019804335	212070854	/nfs/dbraw/zinc/07/08/54/212070854.db2.gz	MCQSYEDMWZVZNF-UHFFFAOYSA-N	0	0	333.204	4.508	10	30		EJEERN
C/C=C/C(=O)NCCc1nc2ccccc2n1CCCCCCCC	ZINC000102144456	204032859	/nfs/dbraw/zinc/03/28/59/204032859.db2.gz	AVUWNEUNYZMIFE-UUILKARUSA-N	0	0	341.499	4.632	10	30		EJEERN
Cc1ccc(/C=C\C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1	ZINC000096504689	218881364	/nfs/dbraw/zinc/88/13/64/218881364.db2.gz	JCEZRAPPVHVZKL-KHPPLWFESA-N	0	0	340.448	4.832	10	30		EJEERN
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C)C[C@@H]5O[C@@H]5C[C@]34C)[C@@H]1CCC21OCCO1	ZINC000118914099	221203488	/nfs/dbraw/zinc/20/34/88/221203488.db2.gz	RCRKFBWQIMSUOE-LZIOYECESA-N	0	0	346.511	4.540	10	30		EJEERN
CCCC/C(=N/NC(=S)Nc1ccc(C)cc1)c1ccccc1	ZINC000035003039	519887018	/nfs/dbraw/zinc/88/70/18/519887018.db2.gz	PWHFYYNKBHRYSR-UZYVYHOESA-N	0	0	325.481	4.876	10	30		EJEERN
CC/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O	ZINC000030731489	520201036	/nfs/dbraw/zinc/20/10/36/520201036.db2.gz	NZKIRHFOLVYKFT-VUMXUWRFSA-N	0	0	330.468	4.782	10	30	in-vitro	EJEERN
CCN(Cc1ccccc1)c1ccc(C=[NH+][N-]c2ccccn2)cc1	ZINC000005694582	521374048	/nfs/dbraw/zinc/37/40/48/521374048.db2.gz	AVECRNKDFJVYDZ-XQNSMLJCSA-N	0	0	330.435	4.554	10	30		EJEERN
O=[N+]([O-])c1ccccc1N=NCc1ccc(OCc2ccccc2)cc1	ZINC000033391144	527403079	/nfs/dbraw/zinc/40/30/79/527403079.db2.gz	ABQBCEFOABFECY-STZFKDTASA-N	0	0	347.374	4.620	10	30		EJEERN
C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@H]21	ZINC000005821104	560203326	/nfs/dbraw/zinc/20/33/26/560203326.db2.gz	RBEAVAMWZAJWOI-MTOHEIAKSA-N	0	0	330.468	4.707	10	30	in-vitro	EJEERN
CCOc1ccc(C=Nc2ccc3[nH]c(C(F)(F)F)nc3c2)cc1	ZINC000005939590	563554718	/nfs/dbraw/zinc/55/47/18/563554718.db2.gz	KIKPQHBHDOMAFZ-UFFVCSGVSA-N	0	0	333.313	4.731	10	30		EJEERN
COc1ccc2cc(C#N)c(Nc3ccc(C(F)(F)F)cc3)nc2c1	ZINC000000269863	563837753	/nfs/dbraw/zinc/83/77/53/563837753.db2.gz	BJNDCRWFQSWALT-UHFFFAOYSA-N	0	0	343.308	4.877	10	30		EJEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)CC(C)C)c(C)c2s1	ZINC000078397672	563970433	/nfs/dbraw/zinc/97/04/33/563970433.db2.gz	OFZZEUUNPPNGGN-CIAFOILYSA-N	0	0	346.500	4.517	10	30		EJEERN
CCCCCCCCCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O	ZINC000198557823	564026555	/nfs/dbraw/zinc/02/65/55/564026555.db2.gz	UALDHBOSZYOIKF-UHFFFAOYSA-N	0	0	344.455	4.703	10	30		EJEERN
CCC1(CC)CSC(Nc2ccc(Br)c(C)c2)=N1	ZINC000053045595	214161534	/nfs/dbraw/zinc/16/15/34/214161534.db2.gz	LZHWNCFOLZGBIQ-UHFFFAOYSA-N	0	0	327.291	4.640	10	30		EJEERN
N#Cc1ccc(C2=C(c3ccccc3)C(=O)O[C@@H]2c2ccccc2)cc1	ZINC000098178824	219086366	/nfs/dbraw/zinc/08/63/66/219086366.db2.gz	BHHGQFMXWAUCDX-JOCHJYFZSA-N	0	0	337.378	4.767	10	30		EJEERN
CC(=O)Nc1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1	ZINC000100202986	219094183	/nfs/dbraw/zinc/09/41/83/219094183.db2.gz	MQVUPCKTWKAUGE-HAHDFKILSA-N	0	0	344.414	4.975	10	30		EJEERN
C=CC(=O)NCc1nc2ccccc2n1CCCCCCCCC	ZINC000102130343	219187006	/nfs/dbraw/zinc/18/70/06/219187006.db2.gz	PZUZHEAZBRWDKY-UHFFFAOYSA-N	0	0	327.472	4.589	10	30		EJEERN
C=CC(=O)NCCc1nc2ccccc2n1CCCCCCCCC	ZINC000102144705	219187159	/nfs/dbraw/zinc/18/71/59/219187159.db2.gz	NNMXFKQGCROANU-UHFFFAOYSA-N	0	0	341.499	4.632	10	30		EJEERN
CCCCCCCCCn1c(CNC(=O)CC)nc2ccccc21	ZINC000102215719	219191302	/nfs/dbraw/zinc/19/13/02/219191302.db2.gz	XDSFSZHDLHAYJH-UHFFFAOYSA-N	0	0	329.488	4.813	10	30		EJEERN
CCn1c2ccccc2c2cc(N=C3NC(=N)c4ccccc43)ccc21	ZINC000040802456	213388546	/nfs/dbraw/zinc/38/85/46/213388546.db2.gz	YZUHWMXCUGZHDG-UHFFFAOYSA-N	0	0	338.414	4.612	10	30		EJEERN
CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1cccc(C)c1C	ZINC000040308798	213291080	/nfs/dbraw/zinc/29/10/80/213291080.db2.gz	JHSXLJCYFQVDJA-UHFFFAOYSA-N	0	0	345.402	4.644	10	30		EJEERN
N#C[C@H](Nc1cccc(Cl)c1)c1ccc(Br)cc1F	ZINC000037937382	202066536	/nfs/dbraw/zinc/06/65/36/202066536.db2.gz	IXCGTYLORYXIKT-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@H](Nc1ccccc1Cl)c1ccc(F)c(Br)c1	ZINC000037938184	213175480	/nfs/dbraw/zinc/17/54/80/213175480.db2.gz	ACRFYJZIZYFOJF-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@@H](Nc1ccc(Cl)cc1)c1ccc(Br)cc1F	ZINC000037936163	213175304	/nfs/dbraw/zinc/17/53/04/213175304.db2.gz	NOPBODWKAVXGSC-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
CSc1ccc([C@@H](C#N)Nc2ccc(Br)cc2)cc1	ZINC000037936206	213175050	/nfs/dbraw/zinc/17/50/50/213175050.db2.gz	QLZPWWJIOPRKQG-OAHLLOKOSA-N	0	0	333.254	4.848	10	30		EJEERN
N#C[C@H](Nc1ccccc1Cl)c1cc(Br)ccc1F	ZINC000037938182	213174740	/nfs/dbraw/zinc/17/47/40/213174740.db2.gz	CCXAZLHFJCQXSB-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@@H](Nc1ccc(Br)cc1)c1c(F)cccc1Cl	ZINC000037936330	213174797	/nfs/dbraw/zinc/17/47/97/213174797.db2.gz	LNBOBICCYQNYFK-CYBMUJFWSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@H](Nc1cccc(Cl)c1)c1cc(Br)ccc1F	ZINC000037937225	213174912	/nfs/dbraw/zinc/17/49/12/213174912.db2.gz	PAEUYRGJDRHPBG-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
CC[C@H](C)NC(=NC(=O)c1ccc(Cl)c(Cl)c1)OCC(C)C	ZINC000035817078	213050440	/nfs/dbraw/zinc/05/04/40/213050440.db2.gz	UEWKCZBEORHBFB-NSHDSACASA-N	0	0	345.270	4.550	10	30		EJEERN
FC(F)(F)c1ccc(NN=Cc2sccc2Br)cc1	ZINC000021988207	212268177	/nfs/dbraw/zinc/26/81/77/212268177.db2.gz	LZPAQWLVPFFRKQ-REZTVBANSA-N	0	0	349.175	4.975	10	30		EJEERN
C=C(Br)Cn1c(/C=C/c2ccco2)nc2ccccc21	ZINC000006303520	210614678	/nfs/dbraw/zinc/61/46/78/210614678.db2.gz	HVFSWMZYGUCOLY-CMDGGOBGSA-N	0	0	329.197	4.708	10	30		EJEERN
CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O	ZINC000006262805	210608018	/nfs/dbraw/zinc/60/80/18/210608018.db2.gz	OFVIDOXGNZIQDT-MFOYZWKCSA-N	0	0	342.778	4.518	10	30		EJEERN
CCOc1cc(/C=N/N(Cc2ccccc2)c2ccccc2)ccc1O	ZINC000004925914	520636811	/nfs/dbraw/zinc/63/68/11/520636811.db2.gz	FRKNVUATMWYXBE-XQNSMLJCSA-N	0	0	346.430	4.832	10	30		EJEERN
O=[N+]([O-])c1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1	ZINC000005377087	563530462	/nfs/dbraw/zinc/53/04/62/563530462.db2.gz	ZXNPSCSYXACHPZ-KGENOOAVSA-N	0	0	332.359	4.924	10	30		EJEERN
Cc1ccsc1CN(Cc1cccc(C#N)c1)Cc1ccccn1	ZINC000055108923	214274643	/nfs/dbraw/zinc/27/46/43/214274643.db2.gz	ZVIANGZWUJSUDT-UHFFFAOYSA-N	0	0	333.460	4.526	10	30		EJEERN
O=[N+]([O-])c1cc(/N=C/c2ccc(Br)cc2)ccc1Cl	ZINC000100033869	219089330	/nfs/dbraw/zinc/08/93/30/219089330.db2.gz	WHGNHBLIAORTBW-LZYBPNLTSA-N	0	0	339.576	4.761	10	30		EJEERN
O=c1[nH]c2ccccc2nc1C=C(Nc1ccccc1)c1ccccc1	ZINC000100438300	219099390	/nfs/dbraw/zinc/09/93/90/219099390.db2.gz	GBJUBJSTLPUYLG-OSDOOVJGSA-N	0	0	339.398	4.756	10	30		EJEERN
O=C(C=CNc1cccc([N+](=O)[O-])c1)c1cc(Cl)sc1Cl	ZINC000004051450	210109304	/nfs/dbraw/zinc/10/93/04/210109304.db2.gz	VYXLHTVCPLTPKI-PLNGDYQASA-N	0	0	343.191	4.772	10	30		EJEERN
CCCCCCCCCn1c(CCNC(=O)CC)nc2ccccc21	ZINC000102135811	219187381	/nfs/dbraw/zinc/18/73/81/219187381.db2.gz	NAVRHQJXZKZFBG-UHFFFAOYSA-N	0	0	343.515	4.856	10	30		EJEERN
C=CC(=O)NCCCc1nc2ccccc2n1CCCCCCCC	ZINC000102160189	219188007	/nfs/dbraw/zinc/18/80/07/219188007.db2.gz	YGBFURSXJDODPE-UHFFFAOYSA-N	0	0	341.499	4.632	10	30		EJEERN
COc1cccc2c1CCC(=O)/C2=C/c1ccc(C(F)(F)F)cc1	ZINC000103068956	219252611	/nfs/dbraw/zinc/25/26/11/219252611.db2.gz	MPXLRICOWZCBQL-LFIBNONCSA-N	0	0	332.321	4.770	10	30		EJEERN
N#C[C@@H]1CCCCC[C@H]1Nc1cc(Br)ccc1Cl	ZINC000104013979	219339379	/nfs/dbraw/zinc/33/93/79/219339379.db2.gz	WHGJFTBRTYZQEM-GXFFZTMASA-N	0	0	327.653	4.987	10	30		EJEERN
N#Cc1ccc(Cl)cc1NCc1cc(F)ccc1Br	ZINC000104176194	219355532	/nfs/dbraw/zinc/35/55/32/219355532.db2.gz	QBJOASRIUCKBGE-UHFFFAOYSA-N	0	0	339.595	4.725	10	30		EJEERN
C/C(=N/O)c1cc(C)ccc1OCc1sccc1Br	ZINC000104185383	219357523	/nfs/dbraw/zinc/35/75/23/219357523.db2.gz	QILIHYQCJJUHJG-YBEGLDIGSA-N	0	0	340.242	4.596	10	30		EJEERN
CS[C@](C)(CC(=NOC(=O)Nc1ccccc1)C1CC1)C1CC1	ZINC000040166298	213278227	/nfs/dbraw/zinc/27/82/27/213278227.db2.gz	AIHNDDDALYPQCF-HWLQVLAGSA-N	0	0	332.469	4.923	10	30		EJEERN
C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@H](C)CC	ZINC000001467966	209753529	/nfs/dbraw/zinc/75/35/29/209753529.db2.gz	QMYXUIVQZAKWQQ-CQSZACIVSA-N	0	0	332.451	4.997	10	30		EJEERN
O=[N+]([O-])c1cc(/N=C\c2ccc(Br)cc2)ccc1Cl	ZINC000000498032	209636407	/nfs/dbraw/zinc/63/64/07/209636407.db2.gz	WHGNHBLIAORTBW-PXNMLYILSA-N	0	0	339.576	4.761	10	30		EJEERN
CSc1ccc([C@H](C#N)Nc2ccc(Br)cc2)cc1	ZINC000037936207	213175311	/nfs/dbraw/zinc/17/53/11/213175311.db2.gz	QLZPWWJIOPRKQG-HNNXBMFYSA-N	0	0	333.254	4.848	10	30		EJEERN
N#C[C@@H](Nc1ccccc1Cl)c1ccc(F)c(Br)c1	ZINC000037938185	213175114	/nfs/dbraw/zinc/17/51/14/213175114.db2.gz	ACRFYJZIZYFOJF-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
N#Cc1ccc(F)c(CNc2ccc(Br)cc2Cl)c1	ZINC000037392416	213143699	/nfs/dbraw/zinc/14/36/99/213143699.db2.gz	RXZBFRCLCREOQR-UHFFFAOYSA-N	0	0	339.595	4.725	10	30		EJEERN
N#Cc1ccc(Cl)cc1NCc1ccc(F)c(Br)c1	ZINC000036954429	213127553	/nfs/dbraw/zinc/12/75/53/213127553.db2.gz	OQBQOWOBUVWAGK-UHFFFAOYSA-N	0	0	339.595	4.725	10	30		EJEERN
N#Cc1c(=S)[nH]c(-c2ccccc2)cc1-c1ccc2c(c1)OCO2	ZINC000000411804	209574814	/nfs/dbraw/zinc/57/48/14/209574814.db2.gz	YSUVHEGOIXIIAN-UHFFFAOYSA-N	0	0	332.384	4.679	10	30		EJEERN
CC[C@@H](Nc1cccc(C#N)c1)c1cc(Br)ccc1O	ZINC000019922206	212084063	/nfs/dbraw/zinc/08/40/63/212084063.db2.gz	RWVYAGVTXGCWRI-OAHLLOKOSA-N	0	0	331.213	4.590	10	30		EJEERN
C=C(C)CSc1nc(=O)c2c([nH]1)sc(C)c2-c1ccccc1	ZINC000005238829	210419349	/nfs/dbraw/zinc/41/93/49/210419349.db2.gz	HJNPSUVARJKENG-UHFFFAOYSA-N	0	0	328.462	4.628	10	30		EJEERN
COc1ccc2cc(C(C)=NNc3cccc([N+](=O)[O-])c3)ccc2c1	ZINC000004921278	210324202	/nfs/dbraw/zinc/32/42/02/210324202.db2.gz	KGFNEEMKGZZWKN-DEDYPNTBSA-N	0	0	335.363	4.593	10	30		EJEERN
C/C(=N\OC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1cccs1	ZINC000005725419	518468636	/nfs/dbraw/zinc/46/86/36/518468636.db2.gz	JXGDUFBFVZFFCK-PLOBCEGZSA-N	0	0	339.338	4.748	10	30		EJEERN
C=CCn1c(SCc2cccc(C(F)(F)F)c2)nc2cccnc21	ZINC000015679847	519242031	/nfs/dbraw/zinc/24/20/31/519242031.db2.gz	QUTJHPVYBBFHIW-UHFFFAOYSA-N	0	0	349.381	4.928	10	30		EJEERN
CCCOC(=O)c1ccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000100209094	520222310	/nfs/dbraw/zinc/22/23/10/520222310.db2.gz	KXTOWLURQSTSGV-ODLFYWEKSA-N	0	0	346.770	4.566	10	30		EJEERN
COC(=O)c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1	ZINC000004921443	521937963	/nfs/dbraw/zinc/93/79/63/521937963.db2.gz	IAGBSVJRQPXNIV-XQNSMLJCSA-N	0	0	344.414	4.514	10	30		EJEERN
O=C(/C=C\c1ccc(OC(=O)c2ccco2)cc1)c1ccc(F)cc1	ZINC000034851452	527654970	/nfs/dbraw/zinc/65/49/70/527654970.db2.gz	YUGXOGCFBSPRNI-XGICHPGQSA-N	0	0	336.318	4.534	10	30		EJEERN
C[C@@]12CC[C@@H]3c4ccc(OCCCC#N)cc4CC[C@@H]3[C@@H]1CCC2=O	ZINC000003120212	563472761	/nfs/dbraw/zinc/47/27/61/563472761.db2.gz	LFBNAHBTJGQSAO-FCIYXJNOSA-N	0	0	337.463	4.794	10	30		EJEERN
Fc1cc(F)c(F)c(N=NCc2ccccc2C(F)(F)F)c1F	ZINC000005945786	563555119	/nfs/dbraw/zinc/55/51/19/563555119.db2.gz	NNKYPDQPGIIXEM-GEVRCRHISA-N	0	0	336.210	4.708	10	30		EJEERN
COC(=O)/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C	ZINC000034646138	563919575	/nfs/dbraw/zinc/91/95/75/563919575.db2.gz	VTSFDGSDUILKPM-WNACIYAKSA-N	0	0	328.452	4.870	10	30	in-vitro	EJEERN
CCCCCCCC[C@H]1[NH2+][C@H](C(=O)[O-])Cc2c3ccccc3[nH]c21	ZINC000044386877	563926408	/nfs/dbraw/zinc/92/64/08/563926408.db2.gz	RHXHTRJCZOTMQA-MSOLQXFVSA-N	0	0	328.456	4.559	10	30		EJEERN
COc1ccc(N=C/C=C2\N(C)c3ccccc3C2(C)C)c(OC)c1	ZINC000255998120	564092719	/nfs/dbraw/zinc/09/27/19/564092719.db2.gz	QWIGSMCPAKBYLY-OYTJFACUSA-N	0	0	336.435	4.718	10	30		EJEERN
Cc1ccc(Br)cc1NC1=NC2(CS1)CCCCC2	ZINC000053097911	214163962	/nfs/dbraw/zinc/16/39/62/214163962.db2.gz	DUOFPFIGPPELNU-UHFFFAOYSA-N	0	0	339.302	4.784	10	30		EJEERN
COc1cc(-c2ccc(C#N)cc2)c(OC)cc1-c1ccc(C#N)cc1	ZINC000098178815	219086714	/nfs/dbraw/zinc/08/67/14/219086714.db2.gz	BCQNLSGWSDQLFO-UHFFFAOYSA-N	0	0	340.382	4.781	10	30		EJEERN
O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000100479872	219100214	/nfs/dbraw/zinc/10/02/14/219100214.db2.gz	LZGXRBYBUUBPTP-APSNUPSMSA-N	0	0	340.122	4.560	10	30		EJEERN
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C)=C[C@]4(C)[C@H]3CC[C@]12C	ZINC000004217468	210144698	/nfs/dbraw/zinc/14/46/98/210144698.db2.gz	FYTLCZSXKONUTF-OIELIUQCSA-N	0	0	344.495	4.696	10	30	in-man	EJEERN
CN(Cc1cccc(Br)c1)c1ccc(C#N)cc1Cl	ZINC000104013370	219339094	/nfs/dbraw/zinc/33/90/94/219339094.db2.gz	UPVDEKGQIIPGFI-UHFFFAOYSA-N	0	0	335.632	4.611	10	30		EJEERN
CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1ccccc1CC	ZINC000040308797	213290871	/nfs/dbraw/zinc/29/08/71/213290871.db2.gz	XPBSZUCDGNYYAP-UHFFFAOYSA-N	0	0	345.402	4.589	10	30		EJEERN
O=C(/C=C/c1ccccc1)c1cc(OCc2ccccc2)ccc1O	ZINC000022065609	202078453	/nfs/dbraw/zinc/07/84/53/202078453.db2.gz	LYKZDRDBDNAWGK-ACCUITESSA-N	0	0	330.383	4.867	10	30	in-vitro	EJEERN
CSc1ccc([C@@H](C#N)Nc2cccc(Br)c2)cc1	ZINC000037937427	213175439	/nfs/dbraw/zinc/17/54/39/213175439.db2.gz	UVYPPRZBWWPIHD-OAHLLOKOSA-N	0	0	333.254	4.848	10	30		EJEERN
N#C[C@@H](Nc1ccccc1Cl)c1ccc(Br)cc1F	ZINC000037938334	213175364	/nfs/dbraw/zinc/17/53/64/213175364.db2.gz	NKRBXQWKICSHRL-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@@H](Nc1ccc(Cl)cc1)c1cc(Br)ccc1F	ZINC000037936012	213174788	/nfs/dbraw/zinc/17/47/88/213174788.db2.gz	ZFHGAUASWVZEKB-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
N#CCOc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O	ZINC000033514030	212947532	/nfs/dbraw/zinc/94/75/32/212947532.db2.gz	FZDIMRJHOWIDAH-PXNMLYILSA-N	0	0	346.169	4.512	10	30		EJEERN
COc1ccccc1/C=C1/CCC/C(=C/c2ccccc2OC)C1=O	ZINC000033347269	212930128	/nfs/dbraw/zinc/93/01/28/212930128.db2.gz	LFFCQFHMMDURLU-DJTQBEGKSA-N	0	0	334.415	4.924	10	30		EJEERN
Brc1cccc(C=NNc2nc3ccccc3s2)c1	ZINC000033681694	202268101	/nfs/dbraw/zinc/26/81/01/202268101.db2.gz	VCJLQJPSEKWOJU-SXGWCWSVSA-N	0	0	332.226	4.505	10	30		EJEERN
C[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000034064554	202272335	/nfs/dbraw/zinc/27/23/35/202272335.db2.gz	ZNWOYQVXPIEQRC-IJDPAOOOSA-N	0	0	330.512	4.763	10	30	in-vitro	EJEERN
C#Cc1cccc(N[C@H](CC)c2cc(Br)ccc2O)c1	ZINC000019876938	212078860	/nfs/dbraw/zinc/07/88/60/212078860.db2.gz	ATWMLDCNPRZNMZ-MRXNPFEDSA-N	0	0	330.225	4.699	10	30		EJEERN
N#CCCN(Cc1ccc(F)cc1Br)c1ccccc1	ZINC000019804340	212071403	/nfs/dbraw/zinc/07/14/03/212071403.db2.gz	QLOUNMHLCYEROV-UHFFFAOYSA-N	0	0	333.204	4.508	10	30		EJEERN
CCC(C)N=Nc1nc2cc(NC(=O)c3cccs3)ccc2s1	ZINC000078397602	217047603	/nfs/dbraw/zinc/04/76/03/217047603.db2.gz	DPELQEWVWAJLBM-VXLYETTFSA-N	0	0	344.465	4.808	10	30		EJEERN
CCCC(=NOCC)C1C(=O)CC(C[C@@H](C)SCC)CC1=O	ZINC000012153847	211309487	/nfs/dbraw/zinc/30/94/87/211309487.db2.gz	CSPPKDPQLUUTND-XVTDEBCBSA-N	0	0	327.490	4.502	10	30		EJEERN
CCc1ccc(C(=O)/C=C/O/C=C\C(=O)c2ccc(CC)cc2)cc1	ZINC000033374015	523876618	/nfs/dbraw/zinc/87/66/18/523876618.db2.gz	JLOLTIILBGWVSM-VCFJNTAESA-N	0	0	334.415	4.921	10	30		EJEERN
Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1	ZINC000005543703	563538474	/nfs/dbraw/zinc/53/84/74/563538474.db2.gz	ROVDLEUGEFJSLL-OUKQBFOZSA-N	0	0	331.371	4.736	10	30		EJEERN
C/C(=N\OC(=O)c1c(Cl)cccc1Cl)c1ccc(C)s1	ZINC000005942786	563554729	/nfs/dbraw/zinc/55/47/29/563554729.db2.gz	VGGJZSXUPVSEIE-RQZCQDPDSA-N	0	0	328.220	4.944	10	30		EJEERN
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H](OC)OC1=O	ZINC000200058134	564013442	/nfs/dbraw/zinc/01/34/42/564013442.db2.gz	BQAWJLFWEBGZIH-WKUFMWBISA-N	0	0	330.468	4.797	10	30		EJEERN
C=CC[C@H](C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000685961445	564177210	/nfs/dbraw/zinc/17/72/10/564177210.db2.gz	IPOYCDYODXPTIN-INIZCTEOSA-N	0	0	331.456	4.595	10	30		EJEERN
CC(=NNc1cc(C)c2cc(Cl)ccc2n1)c1ccc(O)cc1	ZINC000097994230	219066796	/nfs/dbraw/zinc/06/67/96/219066796.db2.gz	FZCDCRNMALYBQA-MTJSOVHGSA-N	0	0	325.799	4.738	10	30		EJEERN
CCCCCCCCn1c(CCNC(=O)CCC)nc2ccccc21	ZINC000102136036	219187475	/nfs/dbraw/zinc/18/74/75/219187475.db2.gz	RXGVTPYFDQOYKE-UHFFFAOYSA-N	0	0	343.515	4.856	10	30		EJEERN
C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCCCCC	ZINC000102161000	219187757	/nfs/dbraw/zinc/18/77/57/219187757.db2.gz	DIFNKSLFNRTKGQ-QCDXTXTGSA-N	0	0	341.499	4.632	10	30		EJEERN
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccccc1	ZINC000103550432	219313751	/nfs/dbraw/zinc/31/37/51/219313751.db2.gz	KBUACCJONGKBMU-UHFFFAOYSA-N	0	0	340.185	4.924	10	30		EJEERN
C[C@@](F)(C(F)(F)F)C(F)(F)OC(F)(F)[C@](C)(F)C(F)(F)F	ZINC000103645217	219318719	/nfs/dbraw/zinc/31/87/19/219318719.db2.gz	ZNTPXIWYNSJOOV-QWWZWVQMSA-N	0	0	346.111	4.770	10	30		EJEERN
CN(Cc1ccc(Br)cc1)c1ccc(Cl)cc1C#N	ZINC000104013356	219338831	/nfs/dbraw/zinc/33/88/31/219338831.db2.gz	HHVZAOJWHGBGCS-UHFFFAOYSA-N	0	0	335.632	4.611	10	30		EJEERN
CO[C@@]1(c2ccccc2)OC(c2ccccc2)=C(c2ccccc2)C1=O	ZINC000040394391	213297026	/nfs/dbraw/zinc/29/70/26/213297026.db2.gz	OBUGNIGMLPKNTB-QHCPKHFHSA-N	0	0	342.394	4.654	10	30		EJEERN
N#C[C@@H](Nc1cccc(Cl)c1)c1ccc(Br)cc1F	ZINC000037937383	202065874	/nfs/dbraw/zinc/06/58/74/202065874.db2.gz	IXCGTYLORYXIKT-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
N#Cc1ccc(Oc2ccc3ccccc3c2Br)nc1	ZINC000037981463	213181513	/nfs/dbraw/zinc/18/15/13/213181513.db2.gz	SOIJLDIEHPBJLP-UHFFFAOYSA-N	0	0	325.165	4.661	10	30		EJEERN
CSc1ccc([C@@H](C#N)Nc2ccccc2Br)cc1	ZINC000037938378	213175346	/nfs/dbraw/zinc/17/53/46/213175346.db2.gz	IOPBJYQPPYTRGI-OAHLLOKOSA-N	0	0	333.254	4.848	10	30		EJEERN
N#C[C@@H](Nc1cccc(Br)c1)c1c(F)cccc1Cl	ZINC000037937553	213174985	/nfs/dbraw/zinc/17/49/85/213174985.db2.gz	JSSQDSULLVFUDM-CYBMUJFWSA-N	0	0	339.595	4.918	10	30		EJEERN
CSc1ccc([C@H](C#N)Nc2cccc(Br)c2)cc1	ZINC000037937428	213175031	/nfs/dbraw/zinc/17/50/31/213175031.db2.gz	UVYPPRZBWWPIHD-HNNXBMFYSA-N	0	0	333.254	4.848	10	30		EJEERN
N#C[C@H](C(=O)c1cc(Br)ccc1Cl)c1ccccc1	ZINC000037288004	213139047	/nfs/dbraw/zinc/13/90/47/213139047.db2.gz	HTXBAGSTAYKTSI-ZDUSSCGKSA-N	0	0	334.600	4.593	10	30		EJEERN
N#Cc1ccc(NCc2c(F)cccc2Cl)c(Br)c1	ZINC000037072301	213132891	/nfs/dbraw/zinc/13/28/91/213132891.db2.gz	BBLNTHAUPCSPDL-UHFFFAOYSA-N	0	0	339.595	4.725	10	30		EJEERN
Brc1cccc(NC2=NC[C@@H](c3ccccc3)S2)c1	ZINC000035083679	213006682	/nfs/dbraw/zinc/00/66/82/213006682.db2.gz	JFUKACBKSJJAGU-AWEZNQCLSA-N	0	0	333.254	4.514	10	30		EJEERN
COc1ccc(C(=O)/C=C\c2ccc(Cl)cc2Cl)c(OC)c1	ZINC000033378781	212932369	/nfs/dbraw/zinc/93/23/69/212932369.db2.gz	LDCOXBRRMMKHQS-YWEYNIOJSA-N	0	0	337.202	4.907	10	30		EJEERN
N#C[C@@H](Nc1cccc(Cl)c1)c1cc(Br)ccc1F	ZINC000037937226	213175516	/nfs/dbraw/zinc/17/55/16/213175516.db2.gz	PAEUYRGJDRHPBG-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
Cc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(F)cc1	ZINC000101764129	204021593	/nfs/dbraw/zinc/02/15/93/204021593.db2.gz	CFMYMGVPGPWIRI-JJDWYLCDSA-N	0	0	336.410	4.887	10	30		EJEERN
O=C(/C=C/c1ccc2ccccc2c1)c1coc2ccccc2c1=O	ZINC000005280539	210432291	/nfs/dbraw/zinc/43/22/91/210432291.db2.gz	XUONVUDEWQZQTR-ZRDIBKRKSA-N	0	0	326.351	4.842	10	30		EJEERN
C/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1	ZINC000005725421	518469252	/nfs/dbraw/zinc/46/92/52/518469252.db2.gz	VYIQIQHADVQWKS-HAVVHWLPSA-N	0	0	329.399	4.786	10	30		EJEERN
CCCCCCCNc1nc(Cl)nc(Nc2ccc(C)cc2)n1	ZINC000003095223	563471857	/nfs/dbraw/zinc/47/18/57/563471857.db2.gz	OLTDDNHHGOWZHN-UHFFFAOYSA-N	0	0	333.867	4.959	10	30		EJEERN
C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000065742686	564134401	/nfs/dbraw/zinc/13/44/01/564134401.db2.gz	QEEYPCYYWYQYCL-NBOCEFNVSA-N	0	0	330.512	4.761	10	30	in-vitro	EJEERN
N#Cc1ccc(C2=C(c3ccccc3)C(=O)O[C@H]2c2ccccc2)cc1	ZINC000098178825	219086778	/nfs/dbraw/zinc/08/67/78/219086778.db2.gz	BHHGQFMXWAUCDX-QFIPXVFZSA-N	0	0	337.378	4.767	10	30		EJEERN
C[C@]12CC[C@H]3c4ccc(OCCCC#N)cc4CC[C@@H]3[C@@H]1CCC2=O	ZINC000004369953	210182571	/nfs/dbraw/zinc/18/25/71/210182571.db2.gz	LFBNAHBTJGQSAO-XWUOBKMESA-N	0	0	337.463	4.794	10	30		EJEERN
C=C(C)C(=O)NCCc1nc2ccccc2n1CCCCCCCC	ZINC000102144947	219187059	/nfs/dbraw/zinc/18/70/59/219187059.db2.gz	XDZWVTJWVMVHID-UHFFFAOYSA-N	0	0	341.499	4.632	10	30		EJEERN
CCCCCCCn1c(CNC(=O)c2ccco2)nc2ccccc21	ZINC000102135120	219187157	/nfs/dbraw/zinc/18/71/57/219187157.db2.gz	FMFMXKHWDHCQNL-UHFFFAOYSA-N	0	0	339.439	4.530	10	30		EJEERN
N#Cc1c(Cl)cccc1Nc1cc(Br)ccc1F	ZINC000104009866	219338162	/nfs/dbraw/zinc/33/81/62/219338162.db2.gz	PQMWNHITGSROCU-UHFFFAOYSA-N	0	0	325.568	4.857	10	30		EJEERN
N#C[C@H](Nc1cccc(Cl)c1)c1ccc(F)c(Br)c1	ZINC000037937227	213175314	/nfs/dbraw/zinc/17/53/14/213175314.db2.gz	BCLIJRUAYSOCIH-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@H](Nc1ccc(Cl)cc1)c1ccc(Br)cc1F	ZINC000037936162	213175328	/nfs/dbraw/zinc/17/53/28/213175328.db2.gz	NOPBODWKAVXGSC-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
C[C@H](Nc1cccc(OCC#N)c1)c1sccc1Br	ZINC000037300741	213139459	/nfs/dbraw/zinc/13/94/59/213139459.db2.gz	ZWLFNCXBLFTZSP-JTQLQIEISA-N	0	0	337.242	4.586	10	30		EJEERN
O=C(/C=C\c1ccc2ccccc2c1)c1coc2ccccc2c1=O	ZINC000033378702	212932348	/nfs/dbraw/zinc/93/23/48/212932348.db2.gz	XUONVUDEWQZQTR-BENRWUELSA-N	0	0	326.351	4.842	10	30		EJEERN
CN(Cc1ccc(Br)cc1)c1cccc(Cl)c1C#N	ZINC000070138452	202308657	/nfs/dbraw/zinc/30/86/57/202308657.db2.gz	WROYXSRKNVGJKB-UHFFFAOYSA-N	0	0	335.632	4.611	10	30		EJEERN
N#C[C@@H](Nc1ccccc1Cl)c1cc(Br)ccc1F	ZINC000037938183	213174691	/nfs/dbraw/zinc/17/46/91/213174691.db2.gz	CCXAZLHFJCQXSB-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
C/C(CCc1ccc(OCc2cccc(Br)c2)cc1)=N\O	ZINC000019809297	212070979	/nfs/dbraw/zinc/07/09/79/212070979.db2.gz	FQRPYCSZSRTKKM-CPNJWEJPSA-N	0	0	348.240	4.811	10	30		EJEERN
N#Cc1ccnc(Oc2ccc3cc(Br)ccc3c2)c1	ZINC000019471570	212030795	/nfs/dbraw/zinc/03/07/95/212030795.db2.gz	BVYKBEXVYVEPGM-UHFFFAOYSA-N	0	0	325.165	4.661	10	30		EJEERN
Cc1ccc(/N=C2\SCCCN2C(=O)c2ccco2)cc1Cl	ZINC000012537676	211402404	/nfs/dbraw/zinc/40/24/04/211402404.db2.gz	TVJYOPHOOJTYEJ-VLGSPTGOSA-N	0	0	334.828	4.508	10	30		EJEERN
CCOC(=O)c1sc(/N=C/c2c(O)ccc3ccccc32)cc1C	ZINC000095351693	218285451	/nfs/dbraw/zinc/28/54/51/218285451.db2.gz	MWHFHBMDNXSTEV-RGVLZGJSSA-N	0	0	339.416	4.843	10	30		EJEERN
COc1cccc(C(=O)/C=C\c2cc3ccccc3nc2SC)c1	ZINC000033537267	525779852	/nfs/dbraw/zinc/77/98/52/525779852.db2.gz	SMDYLRBEFBDDRN-KHPPLWFESA-N	0	0	335.428	4.861	10	30		EJEERN
CN(C(=O)Nc1ccc(CC#N)cc1)[C@H](c1ccccc1)C(F)(F)F	ZINC000071799345	564175456	/nfs/dbraw/zinc/17/54/56/564175456.db2.gz	ZGZCSNGZITUDCE-MRXNPFEDSA-N	0	0	347.340	4.520	10	30		EJEERN
O=[N+]([O-])c1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1	ZINC000100033351	219088833	/nfs/dbraw/zinc/08/88/33/219088833.db2.gz	DJOQLCDBMRGLHJ-LZYBPNLTSA-N	0	0	339.576	4.761	10	30		EJEERN
CCOc1cc(/C=N/c2ccc(C)c(Br)c2)ccc1O	ZINC000100223620	219095356	/nfs/dbraw/zinc/09/53/56/219095356.db2.gz	UWGAMWLYHVCYSB-VCHYOVAHSA-N	0	0	334.213	4.612	10	30		EJEERN
C=C(C)C(=O)NCc1nc2ccccc2n1CCCCCCCC	ZINC000102130649	219187537	/nfs/dbraw/zinc/18/75/37/219187537.db2.gz	IXXJBIZPIJXTSI-UHFFFAOYSA-N	0	0	327.472	4.589	10	30		EJEERN
CC[C@H]1CCc2c(C#N)c(NC(=O)CCc3ccccc3)sc2C1	ZINC000002745240	209900589	/nfs/dbraw/zinc/90/05/89/209900589.db2.gz	JRVZZHQIUCSQKP-AWEZNQCLSA-N	0	0	338.476	4.706	10	30		EJEERN
CN(Cc1ccccc1Br)c1cc(Cl)ccc1C#N	ZINC000104013390	219339269	/nfs/dbraw/zinc/33/92/69/219339269.db2.gz	BSFZCHBAEGRFFX-UHFFFAOYSA-N	0	0	335.632	4.611	10	30		EJEERN
N=C1NC(=Nc2cc(Cl)ccc2Oc2ccccc2)c2ccccc21	ZINC000040802515	213388205	/nfs/dbraw/zinc/38/82/05/213388205.db2.gz	MZIDKZUJISFGEP-UHFFFAOYSA-N	0	0	347.805	4.930	10	30		EJEERN
C=C(Br)Cn1c2ccccc2nc1-c1ccccc1C	ZINC000040239446	213284690	/nfs/dbraw/zinc/28/46/90/213284690.db2.gz	XNSFJERBRZMFKI-UHFFFAOYSA-N	0	0	327.225	4.920	10	30		EJEERN
C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCCCC	ZINC000040219736	213282025	/nfs/dbraw/zinc/28/20/25/213282025.db2.gz	VJSNPZCIMSEOPU-UHFFFAOYSA-N	0	0	341.499	4.632	10	30		EJEERN
C=C(C)COc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O	ZINC000038320900	213207480	/nfs/dbraw/zinc/20/74/80/213207480.db2.gz	YTQUNFSCLIHJCR-NVMNQCDNSA-N	0	0	326.779	4.911	10	30		EJEERN
N#C[C@H](Nc1ccccc1Cl)c1ccc(Br)cc1F	ZINC000037938333	213175490	/nfs/dbraw/zinc/17/54/90/213175490.db2.gz	NKRBXQWKICSHRL-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
Cc1ccc(NC(=S)N/N=C\c2c(Cl)cccc2Cl)cc1	ZINC000033319082	202257012	/nfs/dbraw/zinc/25/70/12/202257012.db2.gz	MHBXVDPXRCWFPI-NVMNQCDNSA-N	0	0	338.263	4.622	10	30		EJEERN
COc1ccc(/C=C\C(=O)c2ccc(C#Cc3ccccc3)cc2)cc1	ZINC000033376411	202259765	/nfs/dbraw/zinc/25/97/65/202259765.db2.gz	RKPKPEGSYGZHKY-AQTBWJFISA-N	0	0	338.406	4.991	10	30		EJEERN
Cc1[nH]c(=O)c(C(=O)/C=C\c2ccc(C(C)C)cc2)c2c1CCCC2	ZINC000033394541	202260479	/nfs/dbraw/zinc/26/04/79/202260479.db2.gz	NIOIOKMCMOWKGH-RAXLEYEMSA-N	0	0	335.447	4.582	10	30		EJEERN
C=CCOc1cccc(NC(=O)N[C@@H](C)c2ccccc2Cl)c1	ZINC000072025678	215995947	/nfs/dbraw/zinc/99/59/47/215995947.db2.gz	CHRGFYPDLNQNMG-ZDUSSCGKSA-N	0	0	330.815	4.788	10	30		EJEERN
C=C(C)COc1cccc(NC(=O)N[C@H](C)c2ccc(F)c(F)c2)c1	ZINC000072093584	216007593	/nfs/dbraw/zinc/00/75/93/216007593.db2.gz	YKZOKOUCCMZBLT-CYBMUJFWSA-N	0	0	346.377	4.802	10	30		EJEERN
N#C[C@@H](C(=O)c1cc(Br)ccc1Cl)c1ccccc1	ZINC000037288002	202338737	/nfs/dbraw/zinc/33/87/37/202338737.db2.gz	HTXBAGSTAYKTSI-CYBMUJFWSA-N	0	0	334.600	4.593	10	30		EJEERN
CC(=NNc1ccc(F)cc1F)c1ccccc1Br	ZINC000038203989	202399486	/nfs/dbraw/zinc/39/94/86/202399486.db2.gz	SFMCBOJUDYZQTD-NVMNQCDNSA-N	0	0	325.156	4.563	10	30		EJEERN
O=C1c2ccc(OCc3ccccc3)cc2O/C1=C\c1ccccc1	ZINC000038320910	202401060	/nfs/dbraw/zinc/40/10/60/202401060.db2.gz	YBOPECBLJQKSGL-BKUYFWCQSA-N	0	0	328.367	4.882	10	30		EJEERN
CSc1cc(-c2ccc(Cl)cc2)nc(Br)c1C#N	ZINC000196423354	241034852	/nfs/dbraw/zinc/03/48/52/241034852.db2.gz	BZQGPXIRRWZQFR-UHFFFAOYSA-N	0	0	339.645	4.758	10	30		EJEERN
C=CC(=O)NCc1nc2ccccc2n1CCCCCCCCCC	ZINC000102130346	204033508	/nfs/dbraw/zinc/03/35/08/204033508.db2.gz	FUNIIXRLOHSKEP-UHFFFAOYSA-N	0	0	341.499	4.979	10	30		EJEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)C(C)(C)C)c(C)c2s1	ZINC000078397688	217048233	/nfs/dbraw/zinc/04/82/33/217048233.db2.gz	XYUUDPAKCUZZES-SRZZPIQSSA-N	0	0	346.500	4.517	10	30		EJEERN
COC1(OC)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@]5(CO5)[C@@]4(C)CC[C@@H]32)C1	ZINC000118917463	221203315	/nfs/dbraw/zinc/20/33/15/221203315.db2.gz	PQMPPACKUYBMIW-CEGNMAFCSA-N	0	0	346.511	4.707	10	30		EJEERN
CC(=O)C1=C(C)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118914022	221203572	/nfs/dbraw/zinc/20/35/72/221203572.db2.gz	WYOKDIKHIXWWOC-VWEWRVINSA-N	0	0	328.496	4.826	10	30		EJEERN
C=CCSc1ccccc1NC(=O)c1cnc(Cl)c(Cl)c1	ZINC000018701143	257836112	/nfs/dbraw/zinc/83/61/12/257836112.db2.gz	KDVYYILDXXGHIT-UHFFFAOYSA-N	0	0	339.247	4.919	10	30		EJEERN
COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)c(OC)c1	ZINC000005504655	523437351	/nfs/dbraw/zinc/43/73/51/523437351.db2.gz	ZQKFNYHHBMBPHU-XQNSMLJCSA-N	0	0	346.430	4.745	10	30		EJEERN
CC(=C/N=C1/N=C(Nc2cc(Cl)ccc2Cl)S1)NC(C)C	ZINC000058976266	563947451	/nfs/dbraw/zinc/94/74/51/563947451.db2.gz	DAUJJKZYKLJTNP-VQHVLOKHSA-N	0	0	343.283	4.723	10	30		EJEERN
Brc1ccc(/N=C/c2ccccc2Br)cc1	ZINC000003106526	563472487	/nfs/dbraw/zinc/47/24/87/563472487.db2.gz	ZWNQNXHJOWBNIM-CXUHLZMHSA-N	0	0	339.030	4.962	10	30		EJEERN
Fc1cc(F)c(F)c(N=NCc2cccc(Cl)c2Cl)c1F	ZINC000005943751	563555060	/nfs/dbraw/zinc/55/50/60/563555060.db2.gz	PTTULEDWOBOREO-DENHBWNVSA-N	0	0	337.103	4.996	10	30		EJEERN
C=C1CN(C(=O)Nc2cccc(Cl)c2)/C(=N/Cc2ccco2)S1	ZINC000006293332	563564432	/nfs/dbraw/zinc/56/44/32/563564432.db2.gz	NOQYPHCCINRLDR-VLGSPTGOSA-N	0	0	347.827	4.584	10	30		EJEERN
CCCCCCCC[C@@H]1[NH2+][C@H](C(=O)[O-])Cc2c3ccccc3[nH]c21	ZINC000044386879	563926449	/nfs/dbraw/zinc/92/64/49/563926449.db2.gz	RHXHTRJCZOTMQA-ROUUACIJSA-N	0	0	328.456	4.559	10	30		EJEERN
C=CCOc1ccc(C(=O)N[C@H](C)c2cccc3ccccc32)cc1	ZINC000032106677	564031655	/nfs/dbraw/zinc/03/16/55/564031655.db2.gz	KLVAUJITQQYMBZ-MRXNPFEDSA-N	0	0	331.415	4.896	10	30		EJEERN
C=CCCCC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000685960558	564177129	/nfs/dbraw/zinc/17/71/29/564177129.db2.gz	RLXQFZRYXCBDJQ-UHFFFAOYSA-N	0	0	331.456	4.739	10	30		EJEERN
C=CC[C@@H](C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000685961448	564177222	/nfs/dbraw/zinc/17/72/22/564177222.db2.gz	IPOYCDYODXPTIN-MRXNPFEDSA-N	0	0	331.456	4.595	10	30		EJEERN
N#CCCn1nc(-c2ccc(Cl)cc2)cc1/N=C/c1ccccc1	ZINC000100396677	219098640	/nfs/dbraw/zinc/09/86/40/219098640.db2.gz	KFRDOWUEANPSCZ-HYARGMPZSA-N	0	0	334.810	4.868	10	30		EJEERN
C[C@](F)(C(F)(F)F)C(F)(F)OC(F)(F)[C@@](C)(F)C(F)(F)F	ZINC000103645222	219319027	/nfs/dbraw/zinc/31/90/27/219319027.db2.gz	ZNTPXIWYNSJOOV-IMJSIDKUSA-N	0	0	346.111	4.770	10	30		EJEERN
N#Cc1ccc(NCc2cc(Br)ccc2F)c(Cl)c1	ZINC000104177424	219355716	/nfs/dbraw/zinc/35/57/16/219355716.db2.gz	SEIJWGQLNRQHSV-UHFFFAOYSA-N	0	0	339.595	4.725	10	30		EJEERN
C=C(C)n1c2cc(C)c(C)cc2n(Cc2c(C)cc(C)cc2C)c1=O	ZINC000040311268	213291127	/nfs/dbraw/zinc/29/11/27/213291127.db2.gz	RGXCFJCUAQWHIQ-UHFFFAOYSA-N	0	0	334.463	4.884	10	30		EJEERN
CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1ccc(C)cc1C	ZINC000040308800	213290595	/nfs/dbraw/zinc/29/05/95/213290595.db2.gz	KADPUQOHDCOGCA-UHFFFAOYSA-N	0	0	345.402	4.644	10	30		EJEERN
C=CCc1ccccc1OCCn1c2ccccc2nc1C(F)(F)F	ZINC000040231793	213283782	/nfs/dbraw/zinc/28/37/82/213283782.db2.gz	SXJLTXKOISTEQE-UHFFFAOYSA-N	0	0	346.352	4.863	10	30		EJEERN
N#Cc1cccnc1Oc1ccc2ccccc2c1Br	ZINC000037976792	213179857	/nfs/dbraw/zinc/17/98/57/213179857.db2.gz	SEGVXHPOVXPKIS-UHFFFAOYSA-N	0	0	325.165	4.661	10	30		EJEERN
N#C[C@@H](Nc1ccccc1Br)c1c(F)cccc1Cl	ZINC000037938503	213174867	/nfs/dbraw/zinc/17/48/67/213174867.db2.gz	QXJAFGYSCPBPDV-CYBMUJFWSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@@H](Nc1ccc(Cl)cc1)c1ccc(F)c(Br)c1	ZINC000037936014	213174963	/nfs/dbraw/zinc/17/49/63/213174963.db2.gz	YXLWNAAPCFRZFW-CQSZACIVSA-N	0	0	339.595	4.918	10	30		EJEERN
Cc1ccc(NC(=S)N/N=C\c2ccc(Cl)cc2Cl)cc1	ZINC000033319227	212924825	/nfs/dbraw/zinc/92/48/25/212924825.db2.gz	NGTGEYPFLMJYPV-NVMNQCDNSA-N	0	0	338.263	4.622	10	30		EJEERN
Cc1cc(Br)cc(C)c1NCc1cc(C#N)ccc1F	ZINC000020071130	212099413	/nfs/dbraw/zinc/09/94/13/212099413.db2.gz	JLXAYINMYKHXPI-UHFFFAOYSA-N	0	0	333.204	4.689	10	30		EJEERN
CCC(C)N=Nc1nc2c(s1)c(Cl)c(NC(C)=O)cc2Cl	ZINC000078400681	217047639	/nfs/dbraw/zinc/04/76/39/217047639.db2.gz	BXADMGQWBVACLK-NGYBGAFCSA-N	0	0	345.255	4.759	10	30		EJEERN
CCCCOC(=O)Oc1ccc(/C=N/c2ccc(OC)cc2)cc1	ZINC000002522818	257911405	/nfs/dbraw/zinc/91/14/05/257911405.db2.gz	ZTSMITACMWLMNG-XSFVSMFZSA-N	0	0	327.380	4.761	10	30		EJEERN
CCCCCCCC[C@H]1[NH2+][C@@H](C(=O)[O-])Cc2c3ccccc3[nH]c21	ZINC000044386871	563926306	/nfs/dbraw/zinc/92/63/06/563926306.db2.gz	RHXHTRJCZOTMQA-QZTJIDSGSA-N	0	0	328.456	4.559	10	30		EJEERN
C=C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12	ZINC000136732909	563997924	/nfs/dbraw/zinc/99/79/24/563997924.db2.gz	VFNRBPBEOXXVPX-GCOBIYGJSA-N	0	0	326.480	4.890	10	30		EJEERN
N#Cc1cccc(NC(=O)c2ccc(-c3csc(C4CC4)n3)cc2)c1	ZINC000064677589	564095378	/nfs/dbraw/zinc/09/53/78/564095378.db2.gz	CSYJFUZOVVCIGQ-UHFFFAOYSA-N	0	0	345.427	4.811	10	30		EJEERN
C[C@H](Nc1ccc(F)c(C#N)c1)c1sccc1Br	ZINC000051636097	214098293	/nfs/dbraw/zinc/09/82/93/214098293.db2.gz	PTXWQHWNPQNLPY-QMMMGPOBSA-N	0	0	325.206	4.694	10	30		EJEERN
Nc1ccc(C(=O)/C=C\c2ccc(OCc3ccccc3)cc2)cc1	ZINC000098089080	219082089	/nfs/dbraw/zinc/08/20/89/219082089.db2.gz	GEAMLFKRRVLFPK-NVNXTCNLSA-N	0	0	329.399	4.744	10	30		EJEERN
COC(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1	ZINC000100035270	219089399	/nfs/dbraw/zinc/08/93/99/219089399.db2.gz	JROBJQWCLZXIBZ-HZHRSRAPSA-N	0	0	345.398	4.803	10	30		EJEERN
O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccc(Br)cc2)c1	ZINC000100480072	219100353	/nfs/dbraw/zinc/10/03/53/219100353.db2.gz	QRGNUDCKSKOIAW-PXNMLYILSA-N	0	0	339.576	4.761	10	30		EJEERN
C(=N/c1cnc2ccccc2c1)\c1c2ccccc2n2c1NCCC2	ZINC000101726375	219158972	/nfs/dbraw/zinc/15/89/72/219158972.db2.gz	YVEHNDBEEHIOHH-OEAKJJBVSA-N	0	0	326.403	4.756	10	30		EJEERN
Cc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(F)cc1	ZINC000101764125	219162951	/nfs/dbraw/zinc/16/29/51/219162951.db2.gz	CFMYMGVPGPWIRI-LUHTUZHSSA-N	0	0	336.410	4.887	10	30		EJEERN
CCCCCCCCn1c(CNC(=O)CCC)nc2ccccc21	ZINC000102119654	219186352	/nfs/dbraw/zinc/18/63/52/219186352.db2.gz	BKPHJCIHUSASBT-UHFFFAOYSA-N	0	0	329.488	4.813	10	30		EJEERN
C=C(C)C(=O)NCCCc1nc2ccccc2n1CCCCCCC	ZINC000102160580	219187962	/nfs/dbraw/zinc/18/79/62/219187962.db2.gz	FBIQOQVAUWYTCK-UHFFFAOYSA-N	0	0	341.499	4.632	10	30		EJEERN
CCCCCCCn1c(CCCCCNC(C)=O)nc2ccccc21	ZINC000102162708	219188044	/nfs/dbraw/zinc/18/80/44/219188044.db2.gz	NVRFDSKUYNMIFT-UHFFFAOYSA-N	0	0	343.515	4.856	10	30		EJEERN
Cc1ccc(Nc2c(C#N)c(Cl)c(C#N)c(Cl)c2C#N)c(C)c1	ZINC000003607236	210064250	/nfs/dbraw/zinc/06/42/50/210064250.db2.gz	FGTGXIRVSXMELR-UHFFFAOYSA-N	0	0	341.201	4.969	10	30		EJEERN
Fc1cc(F)c(F)c(Sc2c(F)c(F)cc(F)c2F)c1F	ZINC000103623570	219317835	/nfs/dbraw/zinc/31/78/35/219317835.db2.gz	GTUBTAOGKIAJHC-UHFFFAOYSA-N	0	0	330.199	4.951	10	30		EJEERN
Cc1cc(C)c(C#N)c(Nc2cc(Br)ccc2Cl)n1	ZINC000104170004	219354351	/nfs/dbraw/zinc/35/43/51/219354351.db2.gz	NUHALTJQJIXXTO-UHFFFAOYSA-N	0	0	336.620	4.730	10	30		EJEERN
CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1cc(C)cc(C)c1	ZINC000040308790	213290713	/nfs/dbraw/zinc/29/07/13/213290713.db2.gz	HFIDMHRJWWZBIH-UHFFFAOYSA-N	0	0	345.402	4.644	10	30		EJEERN
CSc1ccc([C@H](C#N)Nc2ccccc2Br)cc1	ZINC000037938379	213174981	/nfs/dbraw/zinc/17/49/81/213174981.db2.gz	IOPBJYQPPYTRGI-HNNXBMFYSA-N	0	0	333.254	4.848	10	30		EJEERN
O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O)c1cccs1	ZINC000033811936	202270675	/nfs/dbraw/zinc/27/06/75/202270675.db2.gz	BNZFTGHCNAECEY-BOPFTXTBSA-N	0	0	348.379	4.584	10	30		EJEERN
CCCOC(=NC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H](C)C(C)C	ZINC000035818063	202310688	/nfs/dbraw/zinc/31/06/88/202310688.db2.gz	PGZPUGQOSZZEEK-NSHDSACASA-N	0	0	345.270	4.550	10	30		EJEERN
C=CCn1c(COc2ccc(-c3ccc(C)cc3)cc2)n[nH]c1=S	ZINC000026469175	201060326	/nfs/dbraw/zinc/06/03/26/201060326.db2.gz	XVFUMMNYKIJRLV-UHFFFAOYSA-N	0	0	337.448	4.681	10	30		EJEERN
C=C(C)CSc1nc2nc(CC)c(Br)cc2s1	ZINC000089229647	201370936	/nfs/dbraw/zinc/37/09/36/201370936.db2.gz	KRKLLQPYJDPVBU-UHFFFAOYSA-N	0	0	329.288	4.684	10	30		EJEERN
CCCCCCCn1c(CNC(=O)C(C)(C)C)nc2ccccc21	ZINC000102121823	204031604	/nfs/dbraw/zinc/03/16/04/204031604.db2.gz	ZCCHQKHZJAPZLE-UHFFFAOYSA-N	0	0	329.488	4.669	10	30		EJEERN
CCCC(=O)Nc1ccc(Cl)c2nc(N=NC(C)CC)sc21	ZINC000078397630	217047997	/nfs/dbraw/zinc/04/79/97/217047997.db2.gz	UOWKOTSPJPJISV-DJKKODMXSA-N	0	0	338.864	4.886	10	30		EJEERN
COc1ccc2c(c1)ncc(C#N)c2Nc1cc(Cl)ccc1OC	ZINC000085345638	217660542	/nfs/dbraw/zinc/66/05/42/217660542.db2.gz	QMXGCKDEVKIXGS-UHFFFAOYSA-N	0	0	339.782	4.521	10	30		EJEERN
C=C(Br)Cn1c(Cc2cccs2)nc2ccccc21	ZINC000008786986	211008287	/nfs/dbraw/zinc/00/82/87/211008287.db2.gz	YQMXUEFMWSQANT-UHFFFAOYSA-N	0	0	333.254	4.597	10	30		EJEERN
C=C(Br)Cn1c2ccccc2nc1-c1ccccc1F	ZINC000008787470	211008205	/nfs/dbraw/zinc/00/82/05/211008205.db2.gz	FLWBQMJLCGNDKZ-UHFFFAOYSA-N	0	0	331.188	4.751	10	30		EJEERN
O=C1c2ccccc2C(=Nc2ccccc2)C=C1NCc1ccccc1	ZINC000096336734	218744830	/nfs/dbraw/zinc/74/48/30/218744830.db2.gz	DQYRIPUSLQRVCH-NJNXFGOHSA-N	0	0	338.410	4.677	10	30		EJEERN
COC1=CC(=O)SC1=CNc1ccc(Oc2ccccc2)cc1	ZINC000005210190	210413186	/nfs/dbraw/zinc/41/31/86/210413186.db2.gz	HCLPDERSWNQZSY-SFQUDFHCSA-N	0	0	325.389	4.536	10	30		EJEERN
Cc1ccc(Cl)cc1NC(=O)[C@H]1CCO[C@@H]1c1cnn(C(C)C)c1	ZINC000328631872	564137088	/nfs/dbraw/zinc/13/70/88/564137088.db2.gz	RLZOFVHDHCKXNG-DOTOQJQBSA-N	0	0	347.846	4.792	10	30		EJEERN
CN(C(=O)Nc1ccc(CC#N)cc1)[C@@H](c1ccccc1)C(F)(F)F	ZINC000071799344	564175435	/nfs/dbraw/zinc/17/54/35/564175435.db2.gz	ZGZCSNGZITUDCE-INIZCTEOSA-N	0	0	347.340	4.520	10	30		EJEERN
O=Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1C#Cc1ccccc1	ZINC000098179814	219086582	/nfs/dbraw/zinc/08/65/82/219086582.db2.gz	MQWJKFRXJPDDIM-UHFFFAOYSA-N	0	0	343.338	4.599	10	30		EJEERN
O=C1C=C(c2ccccc2)OC(c2ccccc2)(c2ccccc2)C1	ZINC000098178186	219086844	/nfs/dbraw/zinc/08/68/44/219086844.db2.gz	QIBLVQUWGISACZ-UHFFFAOYSA-N	0	0	326.395	4.961	10	30		EJEERN
CCCCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	ZINC000012403677	201844852	/nfs/dbraw/zinc/84/48/52/201844852.db2.gz	BKTMDJRUUHNALO-OBGWFSINSA-N	0	0	342.355	4.509	10	30		EJEERN
C=C(C)C(=O)NCc1nc2ccccc2n1CCCCCCCCC	ZINC000102130653	219187014	/nfs/dbraw/zinc/18/70/14/219187014.db2.gz	QJJFQQXXAJBTEL-UHFFFAOYSA-N	0	0	341.499	4.979	10	30		EJEERN
CCCCCCCn1c(CCCNC(=O)CCC)nc2ccccc21	ZINC000102146264	219187025	/nfs/dbraw/zinc/18/70/25/219187025.db2.gz	SDRCCHAMYLXMKP-UHFFFAOYSA-N	0	0	343.515	4.856	10	30		EJEERN
CCCCCCCCCCn1c(CCNC(C)=O)nc2ccccc21	ZINC000102135683	219187426	/nfs/dbraw/zinc/18/74/26/219187426.db2.gz	WUVYBKLAHUDYQV-UHFFFAOYSA-N	0	0	343.515	4.856	10	30		EJEERN
C=C(Br)Cn1c2ccccc2nc1Cc1ccccc1C	ZINC000040226380	213282224	/nfs/dbraw/zinc/28/22/24/213282224.db2.gz	IMDAWLXLWIPWFM-UHFFFAOYSA-N	0	0	341.252	4.844	10	30		EJEERN
CS[C@@](C)(CC(=NOC(=O)Nc1ccccc1)C1CC1)C1CC1	ZINC000040166299	213278291	/nfs/dbraw/zinc/27/82/91/213278291.db2.gz	AIHNDDDALYPQCF-OBKVJGTNSA-N	0	0	332.469	4.923	10	30		EJEERN
Cc1cc2c(cc1C)C(=O)C(c1ccc(Br)cc1)=CC2=O	ZINC000000541750	209656556	/nfs/dbraw/zinc/65/65/56/209656556.db2.gz	GQKUNEPCUOZUCR-UHFFFAOYSA-N	0	0	341.204	4.529	10	30		EJEERN
CN(C)c1ccc(/C=C/C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1	ZINC000036294097	213082318	/nfs/dbraw/zinc/08/23/18/213082318.db2.gz	AHYVMNMJUXXVDZ-CEHHTOFISA-N	0	0	346.474	4.646	10	30		EJEERN
CCCCCCCCCCCCCCCC(=O)NCC(=O)OC	ZINC000036079956	213060139	/nfs/dbraw/zinc/06/01/39/213060139.db2.gz	NRBKZOKUPJQKRF-UHFFFAOYSA-N	0	0	327.509	4.757	10	30		EJEERN
CCCCOc1ccc(C=NNc2nc3ccccc3s2)cc1	ZINC000033453143	202261925	/nfs/dbraw/zinc/26/19/25/202261925.db2.gz	GCICLXRBEHBCLU-UYRXBGFRSA-N	0	0	325.437	4.921	10	30		EJEERN
N#Cc1ccc([C@]2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1	ZINC000072110217	216010507	/nfs/dbraw/zinc/01/05/07/216010507.db2.gz	JMXXPDWGBUIXLP-XMMPIXPASA-N	0	0	347.421	4.770	10	30		EJEERN
COc1ccc(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1	ZINC000073639813	202369527	/nfs/dbraw/zinc/36/95/27/202369527.db2.gz	IHOBOTBPIRKAEF-HYARGMPZSA-N	0	0	327.387	4.989	10	30		EJEERN
C#Cc1cccc(N[C@@H](CC)c2cc(Br)ccc2O)c1	ZINC000019876939	212078189	/nfs/dbraw/zinc/07/81/89/212078189.db2.gz	ATWMLDCNPRZNMZ-INIZCTEOSA-N	0	0	330.225	4.699	10	30		EJEERN
CCCC(=NOCC)C1C(=O)CC(C[C@@H](C)SCC)CC1=O	ZINC000095929250	218450537	/nfs/dbraw/zinc/45/05/37/218450537.db2.gz	CSPPKDPQLUUTND-PWCSFYDTSA-N	0	0	327.490	4.502	10	30		EJEERN
Cc1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(C)c1	ZINC000005268015	210429788	/nfs/dbraw/zinc/42/97/88/210429788.db2.gz	KOEMGYCAEJOKQD-CYBMUJFWSA-N	0	0	338.476	4.543	10	30		EJEERN
O=[N+]([O-])c1ccc(/N=C/C(Br)=C/c2ccccc2)cc1	ZINC000004977780	210346976	/nfs/dbraw/zinc/34/69/76/210346976.db2.gz	BMOUGCMKCIHZIS-HLXADAOKSA-N	0	0	331.169	4.733	10	30		EJEERN
CCCCCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1	ZINC000033350402	520247653	/nfs/dbraw/zinc/24/76/53/520247653.db2.gz	ZVKVRIBSGVOVKQ-CYVLTUHYSA-N	0	0	335.403	4.600	10	30		EJEERN
CCOc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1O	ZINC000004921871	521314546	/nfs/dbraw/zinc/31/45/46/521314546.db2.gz	FGJKCFFDLFDPPZ-XQNSMLJCSA-N	0	0	346.430	4.832	10	30		EJEERN
CC(=O)OC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000004886862	560200166	/nfs/dbraw/zinc/20/01/66/560200166.db2.gz	BZOKWUURHSTMML-UFMPMKONSA-N	0	0	344.495	4.698	10	30	in-vitro	EJEERN
CC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@@H]1c1ccc(C)cc1	ZINC000000106721	563228416	/nfs/dbraw/zinc/22/84/16/563228416.db2.gz	RFOBMUHWOVIWSF-QFIPXVFZSA-N	0	0	346.430	4.522	10	30		EJEERN
CCC(C)N=Nc1nc2cc(C)c(Br)c(C)c2s1	ZINC000078397710	563970478	/nfs/dbraw/zinc/97/04/78/563970478.db2.gz	LYLDBBDNYAUCBF-LZYBPNLTSA-N	0	0	326.263	4.873	10	30		EJEERN
CC[Si](C#Cc1c[nH]c2cncc(Br)c12)(CC)CC	ZINC000725245934	563976083	/nfs/dbraw/zinc/97/60/83/563976083.db2.gz	MYCIUANKUIMDFZ-UHFFFAOYSA-N	0	0	335.321	4.725	10	30		EJEERN
O=C1CCCC2=C1[C@H](c1cccs1)c1c([nH]nc1-c1ccccc1)N2	ZINC000006733062	564096633	/nfs/dbraw/zinc/09/66/33/564096633.db2.gz	GPNZVAMMPJSZBO-KRWDZBQOSA-N	0	0	347.443	4.703	10	30		EJEERN
Brc1ccc(/N=C/c2cccc(Br)c2)cc1	ZINC000003106528	564107836	/nfs/dbraw/zinc/10/78/36/564107836.db2.gz	NUVWQLGISUEJKS-CXUHLZMHSA-N	0	0	339.030	4.962	10	30		EJEERN
C=C(C)CCC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000685960393	564177140	/nfs/dbraw/zinc/17/71/40/564177140.db2.gz	IOCTWXNYEPLRPF-UHFFFAOYSA-N	0	0	331.456	4.739	10	30		EJEERN
N#C[C@H](C(=O)c1ccccc1Cl)c1ccccc1Br	ZINC000055333925	214308317	/nfs/dbraw/zinc/30/83/17/214308317.db2.gz	XGDHESXPJCBPED-LBPRGKRZSA-N	0	0	334.600	4.593	10	30		EJEERN
CCOc1cc(/C=N/c2ccc(C(=O)c3ccccc3)cc2)ccc1O	ZINC000100223647	219095065	/nfs/dbraw/zinc/09/50/65/219095065.db2.gz	JGGRGQRKLYPVMW-HZHRSRAPSA-N	0	0	345.398	4.773	10	30		EJEERN
C=CCc1ccccc1Oc1cc(C=O)cc(OC)c1OCCC	ZINC000004227166	210147332	/nfs/dbraw/zinc/14/73/32/210147332.db2.gz	PKYKRQCZKRHWKK-UHFFFAOYSA-N	0	0	326.392	4.817	10	30		EJEERN
CCCC[C@@]12CC(=O)C(Br)=C1c1ccc(O)cc1CC2	ZINC000003948227	210093863	/nfs/dbraw/zinc/09/38/63/210093863.db2.gz	QKHNOAHBFHKXDG-QGZVFWFLSA-N	0	0	335.241	4.594	10	30		EJEERN
Cc1cccc(Nc2c(C#N)c(Cl)c(C#N)c(Cl)c2C#N)c1C	ZINC000003607234	210064668	/nfs/dbraw/zinc/06/46/68/210064668.db2.gz	UJTHFLSJKIQZMO-UHFFFAOYSA-N	0	0	341.201	4.969	10	30		EJEERN
FC(F)(F)CNc1ccc(OC(C(F)(F)F)C(F)(F)F)cc1	ZINC000103598028	219316158	/nfs/dbraw/zinc/31/61/58/219316158.db2.gz	KJAQHYCBVYQPHL-UHFFFAOYSA-N	0	0	341.173	4.533	10	30		EJEERN
N#Cc1ccc(Nc2cc(Br)ccc2F)cc1Cl	ZINC000104009872	219339244	/nfs/dbraw/zinc/33/92/44/219339244.db2.gz	NBDGRDQJZFOVOV-UHFFFAOYSA-N	0	0	325.568	4.857	10	30		EJEERN
CN(Cc1csc(Br)c1)c1cc(Cl)ccc1C#N	ZINC000104016950	219339554	/nfs/dbraw/zinc/33/95/54/219339554.db2.gz	QDHSGBFHZDGUOU-UHFFFAOYSA-N	0	0	341.661	4.672	10	30		EJEERN
N#Cc1ccc(Oc2ccc(Br)cc2F)cc1Cl	ZINC000104172607	219354858	/nfs/dbraw/zinc/35/48/58/219354858.db2.gz	GQYJWPPHJCKBBF-UHFFFAOYSA-N	0	0	326.552	4.906	10	30		EJEERN
C=C(C)n1c2cc(C)c(C)cc2n(Cc2c(F)cccc2Cl)c1=O	ZINC000040311256	213291383	/nfs/dbraw/zinc/29/13/83/213291383.db2.gz	SRSXTQQFSPGKGT-UHFFFAOYSA-N	0	0	344.817	4.751	10	30		EJEERN
Cc1nn(-c2ccccc2)c(C)c1C=NN=c1[nH]c2ccccc2s1	ZINC000039866892	213243988	/nfs/dbraw/zinc/24/39/88/213243988.db2.gz	BWKLMJABDFTSGX-UDWIEESQSA-N	0	0	347.447	4.545	10	30		EJEERN
C=CCN(C(=O)c1cc(Br)ccc1Cl)C1CCCC1	ZINC000038068497	213199220	/nfs/dbraw/zinc/19/92/20/213199220.db2.gz	OYAKWTAPOLMKRI-UHFFFAOYSA-N	0	0	342.664	4.673	10	30		EJEERN
C=CCSc1ccccc1NC(=O)c1cc(Cl)nc(Cl)c1	ZINC000037976929	213179860	/nfs/dbraw/zinc/17/98/60/213179860.db2.gz	SNHYAVCOLLHUJG-UHFFFAOYSA-N	0	0	339.247	4.919	10	30		EJEERN
C[C@@H](Nc1cccc(OCC#N)c1)c1sccc1Br	ZINC000037300744	213139561	/nfs/dbraw/zinc/13/95/61/213139561.db2.gz	ZWLFNCXBLFTZSP-SNVBAGLBSA-N	0	0	337.242	4.586	10	30		EJEERN
CCCCCCCCCCCCCCCNC(=O)COC(C)=O	ZINC000036079955	213060003	/nfs/dbraw/zinc/06/00/03/213060003.db2.gz	RUIAOXVTSUSVJG-UHFFFAOYSA-N	0	0	327.509	4.757	10	30		EJEERN
C/C(=N/NC(=S)Nc1ccc(C)cc1)c1ccc2ccccc2c1	ZINC000033302165	212919802	/nfs/dbraw/zinc/91/98/02/212919802.db2.gz	BNOMZDNVDHPBRJ-JCMHNJIXSA-N	0	0	333.460	4.859	10	30		EJEERN
C=C(C)C(=O)N(C)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1	ZINC000022674770	212316240	/nfs/dbraw/zinc/31/62/40/212316240.db2.gz	WOHQSQNHOMDZFG-UHFFFAOYSA-N	0	0	344.414	4.646	10	30		EJEERN
CC[C@H](Nc1ccccc1C#N)c1cc(Br)ccc1O	ZINC000019921657	212083941	/nfs/dbraw/zinc/08/39/41/212083941.db2.gz	QCYNOBMXUGBWCV-AWEZNQCLSA-N	0	0	331.213	4.590	10	30		EJEERN
COc1ccc2c(c1)/C(=C\c1ccc(Br)cc1)C(=O)CC2	ZINC000095574259	218438706	/nfs/dbraw/zinc/43/87/06/218438706.db2.gz	KLNJXMWNWACVGX-LICLKQGHSA-N	0	0	343.220	4.514	10	30		EJEERN
CCOc1ccccc1/C=C\C(=O)c1cccc(Br)c1	ZINC000033410853	521447756	/nfs/dbraw/zinc/44/77/56/521447756.db2.gz	YIAIJISSDIZHLT-KHPPLWFESA-N	0	0	331.209	4.744	10	30		EJEERN
CCc1ccc(C(=O)/C=C\O/C=C\C(=O)c2ccc(CC)cc2)cc1	ZINC000033374014	523877030	/nfs/dbraw/zinc/87/70/30/523877030.db2.gz	JLOLTIILBGWVSM-VMNXYWKNSA-N	0	0	334.415	4.921	10	30		EJEERN
O=[N+]([O-])c1cccc(NN=Cc2cccc(Oc3ccccc3)c2)c1	ZINC000005785935	527391795	/nfs/dbraw/zinc/39/17/95/527391795.db2.gz	GYWKSGWSSHKUMV-XSFVSMFZSA-N	0	0	333.347	4.833	10	30		EJEERN
COc1ccccc1CN=Nc1nc(-c2ccc(Cl)cc2)cs1	ZINC000031904260	563913201	/nfs/dbraw/zinc/91/32/01/563913201.db2.gz	SNWKQVWZVWBZMM-GRSHGNNSSA-N	0	0	343.839	4.918	10	30		EJEERN
FC(F)(F)C(F)(c1ccc(Br)cc1)C(F)(F)F	ZINC000141906216	564000437	/nfs/dbraw/zinc/00/04/37/564000437.db2.gz	WMHKRCCSOYETGK-UHFFFAOYSA-N	0	0	325.021	4.739	10	30		EJEERN
Fc1c(F)c(F)c(Nc2c(F)c(F)c(F)c(F)c2F)c(F)c1F	ZINC000100103818	219091969	/nfs/dbraw/zinc/09/19/69/219091969.db2.gz	NHPXUJAURHKKGX-UHFFFAOYSA-N	0	0	349.127	4.821	10	30		EJEERN
O=[N+]([O-])c1cc(/C=N/c2cccc3c(O)cccc23)ccc1Cl	ZINC000100548897	219102262	/nfs/dbraw/zinc/10/22/62/219102262.db2.gz	NNIXUIZSSWVKSX-VXLYETTFSA-N	0	0	326.739	4.858	10	30		EJEERN
CCCCCCCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21	ZINC000102136708	219187551	/nfs/dbraw/zinc/18/75/51/219187551.db2.gz	SDPDGVYKMXZXSX-UHFFFAOYSA-N	0	0	343.515	4.712	10	30		EJEERN
CCCCCCCCn1c(CNC(=O)C(C)C)nc2ccccc21	ZINC000102215971	219191563	/nfs/dbraw/zinc/19/15/63/219191563.db2.gz	LBOKWGYBPVWTED-UHFFFAOYSA-N	0	0	329.488	4.669	10	30		EJEERN
COc1ccc2c(c1)CCc1sc(/N=C\c3ccc(C)cc3)nc1-2	ZINC000103544867	219313298	/nfs/dbraw/zinc/31/32/98/219313298.db2.gz	HBJINGKZXLJDLA-MTJSOVHGSA-N	0	0	334.444	4.976	10	30		EJEERN
CC(N=Nc1c(F)c(F)nc(F)c1F)c1ccc2ccccc2c1	ZINC000038758256	202147415	/nfs/dbraw/zinc/14/74/15/202147415.db2.gz	OKTHVQYSFXXPEL-AQHIEDMUSA-N	0	0	333.288	4.627	10	30		EJEERN
O=C(/C=C\C1=C([NH+]2CCCCC2)Cc2ccccc21)c1ccccc1	ZINC000033376568	202259627	/nfs/dbraw/zinc/25/96/27/202259627.db2.gz	JFHWRRJQZRMKEI-YPKPFQOOSA-N	0	0	329.443	4.879	10	30		EJEERN
N#Cc1cccc([C@]2(Cc3ccccc3)c3ccccc3-c3nccn32)c1	ZINC000072110160	216010149	/nfs/dbraw/zinc/01/01/49/216010149.db2.gz	BXTNFBLUOIHDMG-XMMPIXPASA-N	0	0	347.421	4.770	10	30		EJEERN
N#Cc1cnc2ccc(N)cc2c1Sc1ccc(F)c(Cl)c1	ZINC000090568262	201371729	/nfs/dbraw/zinc/37/17/29/201371729.db2.gz	AVBUXDCKDBRHLG-UHFFFAOYSA-N	0	0	329.787	4.632	10	30		EJEERN
CCC(C)N=Nc1nc2c(s1)c(C)c(Br)cc2C	ZINC000078397668	217047556	/nfs/dbraw/zinc/04/75/56/217047556.db2.gz	ZBIVKVKSHHGXTK-LZYBPNLTSA-N	0	0	326.263	4.873	10	30		EJEERN
CCC(C)N=Nc1nc2ccc(NC(=O)c3ccccc3)cc2s1	ZINC000078397609	217048111	/nfs/dbraw/zinc/04/81/11/217048111.db2.gz	HASWIIULVPSZEA-CIAFOILYSA-N	0	0	338.436	4.746	10	30		EJEERN
N#Cc1cc(Cl)ccc1Oc1ccc(F)cc1Br	ZINC000110521557	220042426	/nfs/dbraw/zinc/04/24/26/220042426.db2.gz	NBLGXUIXSQRMOL-UHFFFAOYSA-N	0	0	326.552	4.906	10	30		EJEERN
N#Cc1c2c(sc1/N=C/c1ccc(Br)s1)CCC2	ZINC000015989565	211874061	/nfs/dbraw/zinc/87/40/61/211874061.db2.gz	ZZPUWCHQAJQHBB-FRKPEAEDSA-N	0	0	337.267	4.683	10	30		EJEERN
COc1ccc2c(c1)SC(=CC(=S)Nc1ccccc1)N2C	ZINC000111396550	220150164	/nfs/dbraw/zinc/15/01/64/220150164.db2.gz	DOWNCJYKXRRKRN-BOPFTXTBSA-N	0	0	328.462	4.739	10	30		EJEERN
C/C(=N\O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000013834931	211648158	/nfs/dbraw/zinc/64/81/58/211648158.db2.gz	PUAYLIXQYVQBPE-VSFNPFCBSA-N	0	0	329.484	4.697	10	30		EJEERN
N#Cc1cccc(-c2nc(-c3ncc(C(F)(F)F)cc3Cl)co2)c1	ZINC000090567805	217940579	/nfs/dbraw/zinc/94/05/79/217940579.db2.gz	ROQYQCOWQVBTHR-UHFFFAOYSA-N	0	0	349.699	4.947	10	30		EJEERN
C=CCn1c(CSCc2cccc3ccccc32)n[nH]c1=S	ZINC000038536758	519190504	/nfs/dbraw/zinc/19/05/04/519190504.db2.gz	AYPMTOCBKHXHDB-UHFFFAOYSA-N	0	0	327.478	4.713	10	30		EJEERN
CCCC/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccc1	ZINC000005261134	519887074	/nfs/dbraw/zinc/88/70/74/519887074.db2.gz	PWHFYYNKBHRYSR-DYTRJAOYSA-N	0	0	325.481	4.876	10	30		EJEERN
CCc1sc(C=NNc2ccc(F)cc2)cc1Br	ZINC000006168649	563560390	/nfs/dbraw/zinc/56/03/90/563560390.db2.gz	ULUYYBUIBPBNSH-LZYBPNLTSA-N	0	0	327.222	4.658	10	30		EJEERN
O=[N+]([O-])c1ccc(/C=N/c2cccc(-c3cn4ccccc4n3)c2)cc1	ZINC000006460827	563999716	/nfs/dbraw/zinc/99/97/16/563999716.db2.gz	ALJPOOBWPJNYGR-FYJGNVAPSA-N	0	0	342.358	4.660	10	30		EJEERN
O=C(Nc1ccccc1)O/N=C\c1ccc(C#Cc2ccccc2)cc1	ZINC000004697203	210250359	/nfs/dbraw/zinc/25/03/59/210250359.db2.gz	NJZRHDBJEDMAKO-QJOMJCCJSA-N	0	0	340.382	4.669	10	30		EJEERN
FC(F)(F)c1cnc(Br)cc1C(F)(F)C(F)(F)F	ZINC000097949902	219064178	/nfs/dbraw/zinc/06/41/78/219064178.db2.gz	GNLLDHRGWJHQLJ-UHFFFAOYSA-N	0	0	343.999	4.517	10	30		EJEERN
CCN1c2ccccc2S/C1=C/C=C1/CCC/C(=C\N(C)C)C1=O	ZINC000102042034	219181394	/nfs/dbraw/zinc/18/13/94/219181394.db2.gz	YVUJZCMTNSODPI-GFADGVTRSA-N	0	0	340.492	4.585	10	30		EJEERN
CCCCCCCCn1c(CCCNC(=O)CC)nc2ccccc21	ZINC000102145465	219187576	/nfs/dbraw/zinc/18/75/76/219187576.db2.gz	OKSPVSUJQJQRRF-UHFFFAOYSA-N	0	0	343.515	4.856	10	30		EJEERN
CCCCCCCCCCn1c(CNC(C)=O)nc2ccccc21	ZINC000102215492	219191648	/nfs/dbraw/zinc/19/16/48/219191648.db2.gz	AJXVGEKNIMUSEH-UHFFFAOYSA-N	0	0	329.488	4.813	10	30		EJEERN
COc1cccc2c1CCC(=O)/C2=C/c1ccc(Br)cc1	ZINC000103070498	219252573	/nfs/dbraw/zinc/25/25/73/219252573.db2.gz	CJWCDDKAZUWMAR-LFIBNONCSA-N	0	0	343.220	4.514	10	30		EJEERN
FC(F)(F)C(F)(F)CCCOCCCC(F)(F)C(F)(F)F	ZINC000103537719	219313214	/nfs/dbraw/zinc/31/32/14/219313214.db2.gz	OTSCEYMRHHIIIC-UHFFFAOYSA-N	0	0	338.185	4.959	10	30		EJEERN
N#Cc1ccc(Nc2ccc(Br)cc2F)c(Cl)c1	ZINC000104008114	219338223	/nfs/dbraw/zinc/33/82/23/219338223.db2.gz	QYDAKJJNLHASSE-UHFFFAOYSA-N	0	0	325.568	4.857	10	30		EJEERN
COc1ccc(Br)cc1Nc1ccc(Cl)cc1C#N	ZINC000104016931	219338844	/nfs/dbraw/zinc/33/88/44/219338844.db2.gz	ITUBWHHCJBJIRF-UHFFFAOYSA-N	0	0	337.604	4.726	10	30		EJEERN
CN(Cc1csc(Br)c1)c1cccc(Cl)c1C#N	ZINC000104016939	219339084	/nfs/dbraw/zinc/33/90/84/219339084.db2.gz	VNIKVHGBDFGGHL-UHFFFAOYSA-N	0	0	341.661	4.672	10	30		EJEERN
Cc1ccc([C@@H](C#N)C(=O)c2sccc2Br)cc1C	ZINC000104302291	219372763	/nfs/dbraw/zinc/37/27/63/219372763.db2.gz	QGCDVSDETKBQPC-GFCCVEGCSA-N	0	0	334.238	4.618	10	30		EJEERN
N=C1NC(=Nc2ccccc2Sc2ccccc2)c2ccccc21	ZINC000040802525	213387717	/nfs/dbraw/zinc/38/77/17/213387717.db2.gz	QKGKMOXPWTUWKW-UHFFFAOYSA-N	0	0	329.428	4.635	10	30		EJEERN
O=C1c2ccc(OCc3ccccc3)cc2O/C1=C\c1cccs1	ZINC000038320908	213207311	/nfs/dbraw/zinc/20/73/11/213207311.db2.gz	CYILUPKEDGRTIC-UNOMPAQXSA-N	0	0	334.396	4.943	10	30		EJEERN
C=CCSc1ccccc1NC(=O)c1nc(Cl)ccc1Cl	ZINC000037976930	213179636	/nfs/dbraw/zinc/17/96/36/213179636.db2.gz	BHIJCEMUUXREFJ-UHFFFAOYSA-N	0	0	339.247	4.919	10	30		EJEERN
N#C[C@H](Nc1ccc(Cl)cc1)c1cc(Br)ccc1F	ZINC000037936011	213175211	/nfs/dbraw/zinc/17/52/11/213175211.db2.gz	ZFHGAUASWVZEKB-AWEZNQCLSA-N	0	0	339.595	4.918	10	30		EJEERN
N#C[C@H](C(=O)c1ccccc1Cl)c1ccc(Br)cc1	ZINC000037345054	213140784	/nfs/dbraw/zinc/14/07/84/213140784.db2.gz	NTAAMHHINXMPDP-ZDUSSCGKSA-N	0	0	334.600	4.593	10	30		EJEERN
N#C[C@@H](C(=O)c1ccccc1Cl)c1cccc(Br)c1	ZINC000036765831	213117589	/nfs/dbraw/zinc/11/75/89/213117589.db2.gz	CFWCBYRPSMCWJX-CYBMUJFWSA-N	0	0	334.600	4.593	10	30		EJEERN
CCCOC(=NC(=O)c1ccc(Cl)c(Cl)c1)N[C@H](C)C(C)C	ZINC000035818065	213050921	/nfs/dbraw/zinc/05/09/21/213050921.db2.gz	PGZPUGQOSZZEEK-LLVKDONJSA-N	0	0	345.270	4.550	10	30		EJEERN
Clc1cc(C=NNc2ccc(Br)cc2)cc(Cl)n1	ZINC000033376839	202259600	/nfs/dbraw/zinc/25/96/00/202259600.db2.gz	JMWMZELLQWQVEN-APSNUPSMSA-N	0	0	345.027	4.597	10	30		EJEERN
CCOc1ccc(/C=C\C(=O)c2cccc(Br)c2)cc1	ZINC000033410718	202260269	/nfs/dbraw/zinc/26/02/69/202260269.db2.gz	KESLKNNPDSDWHY-FLIBITNWSA-N	0	0	331.209	4.744	10	30		EJEERN
N#Cc1cccc([C@@]2(Cc3ccccc3)c3ccccc3-c3nccn32)c1	ZINC000072110159	216010160	/nfs/dbraw/zinc/01/01/60/216010160.db2.gz	BXTNFBLUOIHDMG-DEOSSOPVSA-N	0	0	347.421	4.770	10	30		EJEERN
N#Cc1ccc([C@@]2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1	ZINC000072110216	216010199	/nfs/dbraw/zinc/01/01/99/216010199.db2.gz	JMXXPDWGBUIXLP-DEOSSOPVSA-N	0	0	347.421	4.770	10	30		EJEERN
C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O	ZINC000038320899	202401780	/nfs/dbraw/zinc/40/17/80/202401780.db2.gz	OZOQFAKADJUGSN-NVMNQCDNSA-N	0	0	326.779	4.911	10	30		EJEERN
N#Cc1cnc2ccc([N+](=O)[O-])cc2c1Oc1ccc(F)c(Cl)c1	ZINC000090568259	201372200	/nfs/dbraw/zinc/37/22/00/201372200.db2.gz	FWVBQVUEQKEEIT-UHFFFAOYSA-N	0	0	343.701	4.599	10	30		EJEERN
CC[C@H](Nc1cccc(C#N)c1)c1cc(Br)ccc1O	ZINC000019922208	212083761	/nfs/dbraw/zinc/08/37/61/212083761.db2.gz	RWVYAGVTXGCWRI-HNNXBMFYSA-N	0	0	331.213	4.590	10	30		EJEERN
CCOc1ccc(NC=CC(=O)C23CC4CC(CC(C4)C2)C3)cc1	ZINC000110504911	220040584	/nfs/dbraw/zinc/04/05/84/220040584.db2.gz	XAUGFFWAIKXCPP-FPLPWBNLSA-N	0	0	325.452	4.796	10	30		EJEERN
CCCC(=NOCC)C1C(=O)CC(C[C@H](C)SCC)CC1=O	ZINC000095929251	218450142	/nfs/dbraw/zinc/45/01/42/218450142.db2.gz	CSPPKDPQLUUTND-YHCLADQKSA-N	0	0	327.490	4.502	10	30		EJEERN
O=[N+]([O-])c1cc(/N=C/C(Br)=C/c2ccccc2)ccc1F	ZINC000004978779	210346276	/nfs/dbraw/zinc/34/62/76/210346276.db2.gz	KPXOGMBMBARLDL-DVHDXZMDSA-N	0	0	349.159	4.872	10	30		EJEERN
CC(=O)O[C@@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000261492151	564056149	/nfs/dbraw/zinc/05/61/49/564056149.db2.gz	RLIONZRKXHAVFB-CIQOUTPZSA-N	0	0	344.495	4.840	10	30		EJEERN
Cc1ccc(N(CC(=O)c2ccccc2)Cc2ccccc2C#N)cc1	ZINC000000230581	564133052	/nfs/dbraw/zinc/13/30/52/564133052.db2.gz	QZTYHMMZIHKWHY-UHFFFAOYSA-N	0	0	340.426	4.756	10	30		EJEERN
C=C(Cl)CC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000685959076	564177065	/nfs/dbraw/zinc/17/70/65/564177065.db2.gz	KAVWFKXDURLARI-UHFFFAOYSA-N	0	0	337.847	4.526	10	30		EJEERN