smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCN[C@H]1CC(=O)N(c2ccccc2)C1=O	ZINC000008431884	204330888	/nfs/dbraw/zinc/33/08/88/204330888.db2.gz	APHXWUGISRXJSA-FQEVSTJZSA-N	0	3	358.526	4.829	50	30		FJEAHN
C=CC[C@H]1Cc2c(Br)ccc(Br)c2[C@H](CC=C)N1	ZINC000022418754	220385345	/nfs/dbraw/zinc/38/53/45/220385345.db2.gz	PWYXIEYQBHGUIV-HZMBPMFUSA-N	0	3	371.116	4.919	50	30		FJEAHN
Cc1ccccc1-c1cccc(N2CCC(N3CCC(C#N)CC3)CC2)c1	ZINC000063855271	136133110	/nfs/dbraw/zinc/13/31/10/136133110.db2.gz	MTLBONKFCDQPHW-UHFFFAOYSA-N	0	3	359.517	4.866	50	30		FJEAHN
C=CCNCc1cccc(OC)c1OCc1ccc(Cl)c(Cl)c1	ZINC000040722514	518956312	/nfs/dbraw/zinc/95/63/12/518956312.db2.gz	HXVDLFCHJZGGBU-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1	ZINC000061864789	519635217	/nfs/dbraw/zinc/63/52/17/519635217.db2.gz	NOBBVCNKCWXRGA-UHFFFAOYSA-N	0	3	369.508	4.837	50	30		FJEAHN
CN1CCc2c1nc1ccccc1c2N=C1CCCN1Cc1ccccc1	ZINC000252613967	523997448	/nfs/dbraw/zinc/99/74/48/523997448.db2.gz	JFUFOHQSLUKCSH-UHFFFAOYSA-N	0	3	356.473	4.553	50	30		FJEAHN
O=C(Nc1ccccc1)ON=C1C[C@H]2CCC[C@@H](C1)N2Cc1cccs1	ZINC000059602180	527395363	/nfs/dbraw/zinc/39/53/63/527395363.db2.gz	XCBKJYDFFMIZCC-HDICACEKSA-N	0	3	369.490	4.870	50	30		FJEAHN
CCC1S/C(=N\N=C(/C)c2ccccc2)N(c2ccc(C)cc2)C1=O	ZINC000033957249	568558969	/nfs/dbraw/zinc/55/89/69/568558969.db2.gz	KMSWGRSAOVGMGM-ACUSFWJRSA-N	0	3	351.475	4.634	50	30		FJEAHN
Cc1nc(-c2ccccc2)sc1C(=O)C1[C@@H](c2ccccc2)C1(C#N)C#N	ZINC000006187534	570642708	/nfs/dbraw/zinc/64/27/08/570642708.db2.gz	BDYYPLPCRMSQLT-QZTJIDSGSA-N	0	3	369.449	4.748	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN3CCCCC3)CC[C@@H]21	ZINC000004027268	571205946	/nfs/dbraw/zinc/20/59/46/571205946.db2.gz	XPMGQNDZUDZVOU-IEIRFRATSA-N	0	3	353.506	4.573	50	30		FJEAHN
CC(C)c1nc(C#N)c(NC[C@@H](c2ccc(C(C)(C)C)cc2)N(C)C)o1	ZINC000096346622	571335454	/nfs/dbraw/zinc/33/54/54/571335454.db2.gz	AIVOGKQMUKRFFC-SFHVURJKSA-N	0	3	354.498	4.682	50	30		FJEAHN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(OCCN3CCCC3)n2)cc1	ZINC000036646309	205019464	/nfs/dbraw/zinc/01/94/64/205019464.db2.gz	WAXZPKLPVJCLSC-UHFFFAOYSA-N	0	3	373.456	4.663	50	30		FJEAHN
C=CCNCc1ccc(-c2ccc(Br)cc2Br)o1	ZINC000013730699	211054760	/nfs/dbraw/zinc/05/47/60/211054760.db2.gz	JAPGJDYZINFLGM-UHFFFAOYSA-N	0	3	371.072	4.747	50	30		FJEAHN
O=C1CC(c2c(F)cccc2Cl)CC(=O)C1[C@H]1NCCc2ccccc21	ZINC000100918663	222257428	/nfs/dbraw/zinc/25/74/28/222257428.db2.gz	IKUGWBZHIPHPDF-ZSEKCTLFSA-N	0	3	371.839	4.625	50	30		FJEAHN
CCCCCCCCNCc1cc(Br)cc(OC)c1OC	ZINC000104468828	520035299	/nfs/dbraw/zinc/03/52/99/520035299.db2.gz	IJXQYVMOKZPGII-UHFFFAOYSA-N	0	3	358.320	4.916	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN3CCCCC3)CC[C@H]21	ZINC000004027267	571205974	/nfs/dbraw/zinc/20/59/74/571205974.db2.gz	XPMGQNDZUDZVOU-UNWVZKJWSA-N	0	3	353.506	4.573	50	30		FJEAHN
CN(C)[C@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccc(C(C)(C)C)cc1	ZINC000096346221	571335475	/nfs/dbraw/zinc/33/54/75/571335475.db2.gz	ALPUMYWLMZRDPA-GOSISDBHSA-N	0	3	368.525	4.856	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCCCC3)CC[C@H]21	ZINC000001321248	210223941	/nfs/dbraw/zinc/22/39/41/210223941.db2.gz	UWQHCHABBAIPPF-BKULYWANSA-N	0	3	367.533	4.963	50	30		FJEAHN
O=C(Nc1ccccc1)ON=C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1	ZINC000004363432	204135493	/nfs/dbraw/zinc/13/54/93/204135493.db2.gz	ADSVGKGPAPLVBG-OYRHEFFESA-N	0	3	363.461	4.808	50	30		FJEAHN
Cc1nc(-c2ccccc2)sc1C(=O)C1[C@@H](c2ccccc2)C1(C#N)C#N	ZINC000006187471	204241198	/nfs/dbraw/zinc/24/11/98/204241198.db2.gz	BDYYPLPCRMSQLT-MSOLQXFVSA-N	0	3	369.449	4.748	50	30		FJEAHN
CN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1	ZINC000019816225	204708865	/nfs/dbraw/zinc/70/88/65/204708865.db2.gz	QUSBGZALSYYJMB-UHFFFAOYSA-N	0	3	351.519	4.531	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCCC3)CC[C@H]21	ZINC000004027269	206163436	/nfs/dbraw/zinc/16/34/36/206163436.db2.gz	XPMGQNDZUDZVOU-NWSQWKLXSA-N	0	3	353.506	4.573	50	30		FJEAHN
C=CCNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl	ZINC000008495429	518954862	/nfs/dbraw/zinc/95/48/62/518954862.db2.gz	MINJUYBTFFTWOV-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
C=CCNCc1cccc(OC)c1OCc1c(Cl)cccc1Cl	ZINC000040722382	518954944	/nfs/dbraw/zinc/95/49/44/518954944.db2.gz	FIMXUVGVRDQMDY-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
C=CCc1cc(OC)ccc1OCCCN1CCCC[C@H]1c1cccnc1	ZINC000008744519	519132066	/nfs/dbraw/zinc/13/20/66/519132066.db2.gz	KBPNRRMEVUKGDM-QFIPXVFZSA-N	0	3	366.505	4.815	50	30		FJEAHN
C=CCc1cc(OC)ccc1OCCCN1CCCC[C@@H]1c1cccnc1	ZINC000008744518	519133145	/nfs/dbraw/zinc/13/31/45/519133145.db2.gz	KBPNRRMEVUKGDM-JOCHJYFZSA-N	0	3	366.505	4.815	50	30		FJEAHN
Cc1csc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1	ZINC000032777134	526397639	/nfs/dbraw/zinc/39/76/39/526397639.db2.gz	JLJRHIBYFLPMPV-ZDUSSCGKSA-N	0	3	371.512	4.544	50	30		FJEAHN
CN1[C@@H](c2ccccc2)CC(O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1	ZINC000055459290	571073311	/nfs/dbraw/zinc/07/33/11/571073311.db2.gz	NASUIEJNHAJFHJ-JWQCQUIFSA-N	0	3	367.492	4.977	50	30		FJEAHN
CC1(C)Cc2c(C#N)c(NC(=O)c3ccccc3Cl)sc2C(C)(C)N1	ZINC000004275312	571101653	/nfs/dbraw/zinc/10/16/53/571101653.db2.gz	GPKNPGKWPHXZCQ-UHFFFAOYSA-N	0	3	373.909	4.685	50	30		FJEAHN
CC(C)(C)CC(C)(C)NC(=S)NC1CCN(Cc2ccccc2)CC1	ZINC000008693805	204338839	/nfs/dbraw/zinc/33/88/39/204338839.db2.gz	HNUKTONMTDKSNL-UHFFFAOYSA-N	0	3	361.599	4.741	50	30		FJEAHN
C=CCOc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1	ZINC000007100270	263349320	/nfs/dbraw/zinc/34/93/20/263349320.db2.gz	BWKRNJKPNILHLH-UHFFFAOYSA-N	0	3	363.457	4.751	50	30		FJEAHN
C=CCOc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1	ZINC000007100270	263349322	/nfs/dbraw/zinc/34/93/22/263349322.db2.gz	BWKRNJKPNILHLH-UHFFFAOYSA-N	0	3	363.457	4.751	50	30		FJEAHN
C=CCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1	ZINC000008471658	518951876	/nfs/dbraw/zinc/95/18/76/518951876.db2.gz	JGSBKJUVJQNAIS-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
CCCCCCCNCc1cc(Br)cc(OC)c1OCC	ZINC000102554252	520055031	/nfs/dbraw/zinc/05/50/31/520055031.db2.gz	HYERXFKCAPABOP-UHFFFAOYSA-N	0	3	358.320	4.916	50	30		FJEAHN
CCCCCSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2	ZINC000019852794	520272064	/nfs/dbraw/zinc/27/20/64/520272064.db2.gz	AVKWFSZSFQDFAA-UHFFFAOYSA-N	0	3	357.548	4.952	50	30		FJEAHN
Cc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1	ZINC000008683041	571055143	/nfs/dbraw/zinc/05/51/43/571055143.db2.gz	MZCVIBOVOAIIBI-UHFFFAOYSA-N	0	3	371.550	4.880	50	30		FJEAHN
CN1[C@H](c2ccccc2)CC(O)(C#Cc2ccccc2)C[C@H]1c1ccccc1	ZINC000055459294	203801718	/nfs/dbraw/zinc/80/17/18/203801718.db2.gz	NASUIEJNHAJFHJ-DQEYMECFSA-N	0	3	367.492	4.977	50	30		FJEAHN
Clc1ccc2c(N=NC3CCN(Cc4ccccc4)CC3)ccnc2c1	ZINC000005572086	204215942	/nfs/dbraw/zinc/21/59/42/204215942.db2.gz	ZFYVIGFZDISAKN-UHFFFAOYSA-N	0	3	364.880	4.952	50	30		FJEAHN
C=CCNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1	ZINC000008470202	518951970	/nfs/dbraw/zinc/95/19/70/518951970.db2.gz	LXIVLVWUUURRRF-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
CCC1S/C(=N\N=C(\C)c2ccccc2)N(c2ccc(C)cc2)C1=O	ZINC000004860259	570551783	/nfs/dbraw/zinc/55/17/83/570551783.db2.gz	KMSWGRSAOVGMGM-WWZMTBGJSA-N	0	3	351.475	4.634	50	30		FJEAHN
CCN(CC)c1ccc(/C=N/N(CC)c2cc(C)c(C#N)c(Cl)n2)cc1	ZINC000012411712	570743330	/nfs/dbraw/zinc/74/33/30/570743330.db2.gz	FQSTYMMIMMVOEX-OEAKJJBVSA-N	0	3	369.900	4.622	50	30		FJEAHN
CCCCCCCOc1cccc(CNCCc2nncn2C(C)C)c1	ZINC000101190035	570817599	/nfs/dbraw/zinc/81/75/99/570817599.db2.gz	YFMGIELYEGJDSM-UHFFFAOYSA-N	0	3	358.530	4.541	50	30		FJEAHN
Cc1cccc(N2CCN(Cc3ccc(-c4ccccc4C#N)cc3)CC2)c1	ZINC000014855885	570871915	/nfs/dbraw/zinc/87/19/15/570871915.db2.gz	GYIOXPQSODGKPN-UHFFFAOYSA-N	0	3	367.496	4.856	50	30		FJEAHN
CN(C)[C@H](CNc1oc(-c2ccc(Cl)cc2)nc1C#N)c1cccs1	ZINC000027793369	571321363	/nfs/dbraw/zinc/32/13/63/571321363.db2.gz	AKVGXCSOELJPMS-OAHLLOKOSA-N	0	3	372.881	4.643	50	30		FJEAHN
N#Cc1nc(-c2ccccc2)oc1NC[C@H](c1cccs1)N1CCCC1	ZINC000027992787	571337345	/nfs/dbraw/zinc/33/73/45/571337345.db2.gz	URGSTCVPPJDVNQ-QGZVFWFLSA-N	0	3	364.474	4.524	50	30		FJEAHN
C=CCC1(CC=C)CCCCN1Cc1nc(-c2ccc(OC)cc2)no1	ZINC000012073616	210139277	/nfs/dbraw/zinc/13/92/77/210139277.db2.gz	UNEFZVAVDTWVPE-UHFFFAOYSA-N	0	3	353.466	4.622	50	30		FJEAHN
CC(C)C1S/C(=N\N=C\c2c3ccccc3cc3ccccc32)NC1=O	ZINC000005559506	204215129	/nfs/dbraw/zinc/21/51/29/204215129.db2.gz	LCGLYKAZSVJOPK-VVJWVBNBSA-N	0	3	361.470	4.571	50	30		FJEAHN
Cc1nc(-c2ccccc2)sc1C(=O)C1[C@H](c2ccccc2)C1(C#N)C#N	ZINC000006187428	204241469	/nfs/dbraw/zinc/24/14/69/204241469.db2.gz	BDYYPLPCRMSQLT-ROUUACIJSA-N	0	3	369.449	4.748	50	30		FJEAHN
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3Nc4ccccc4N32)cc1	ZINC000009378964	204366272	/nfs/dbraw/zinc/36/62/72/204366272.db2.gz	RHBCPBREBOUHCY-OAQYLSRUSA-N	0	3	373.456	4.681	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCCC3)CC[C@H]21	ZINC000004817640	206180781	/nfs/dbraw/zinc/18/07/81/206180781.db2.gz	XPMGQNDZUDZVOU-LSWJPFSZSA-N	0	3	353.506	4.573	50	30		FJEAHN
O=C1CC(c2c(F)cccc2Cl)CC(=O)C1[C@H]1NCCc2ccccc21	ZINC000020389301	211277493	/nfs/dbraw/zinc/27/74/93/211277493.db2.gz	IKUGWBZHIPHPDF-ASSNKEHSSA-N	0	3	371.839	4.625	50	30		FJEAHN
CN1CCc2nc(SCc3c(Cl)cccc3Cl)c(C#N)cc2C1	ZINC000019597388	211239929	/nfs/dbraw/zinc/23/99/29/211239929.db2.gz	LQWZNQOTPIBRNG-UHFFFAOYSA-N	0	3	364.301	4.540	50	30		FJEAHN
CC(C)(CO)/N=C1\C=CC2=N[C@@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1	ZINC000016034663	211153807	/nfs/dbraw/zinc/15/38/07/211153807.db2.gz	PMYKIAMZZBNQCU-IKABDDMGSA-N	0	3	365.521	4.527	50	30		FJEAHN
C=CCNCc1cc(Cl)c(OCc2cccc(Cl)c2)c(OC)c1	ZINC000040742783	518952334	/nfs/dbraw/zinc/95/23/34/518952334.db2.gz	SQZQUBRFHOELEZ-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
C=CCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1	ZINC000008470410	518952435	/nfs/dbraw/zinc/95/24/35/518952435.db2.gz	QQIGLKSHJIYSBG-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
CCCCCCCCCCCCCCCC[n+]1ccn(CC(=O)N[O-])c1	ZINC000033353061	520003884	/nfs/dbraw/zinc/00/38/84/520003884.db2.gz	KYXHRRQYBOUYKP-UHFFFAOYSA-O	0	3	366.570	4.762	50	30		FJEAHN
CCN(CC)CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1	ZINC000002272148	520692289	/nfs/dbraw/zinc/69/22/89/520692289.db2.gz	CSLYVLVQULCKNF-PXLXIMEGSA-N	0	3	358.869	4.589	50	30		FJEAHN
CN(CCC#N)c1ccc(CNC(c2ccccc2)c2ccccc2)cc1	ZINC000025260255	522673641	/nfs/dbraw/zinc/67/36/41/522673641.db2.gz	KDUNWFSNMFZMGW-UHFFFAOYSA-N	0	3	355.485	4.916	50	30		FJEAHN
C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1	ZINC000239328952	525714480	/nfs/dbraw/zinc/71/44/80/525714480.db2.gz	JWLZILSXRBYLTR-XTKIHQQCSA-N	0	3	367.492	4.881	50	30		FJEAHN
N#CC(C(=O)c1ccccc1-c1ncc(-c2ccccc2)o1)c1ccccn1	ZINC000041482022	526492958	/nfs/dbraw/zinc/49/29/58/526492958.db2.gz	OMSVNTNNSXISTQ-LJQANCHMSA-N	0	3	365.392	4.894	50	30		FJEAHN
CCC1S/C(=N/N=C(\C)c2ccccc2)N(c2ccc(C)cc2)C1=O	ZINC000012419072	570743839	/nfs/dbraw/zinc/74/38/39/570743839.db2.gz	KMSWGRSAOVGMGM-LFKWTMBYSA-N	0	3	351.475	4.634	50	30		FJEAHN
COc1cc(CN[C@@H](C)c2ccc(CC(C)C)cc2)ccc1OCC#N	ZINC000012930695	571147028	/nfs/dbraw/zinc/14/70/28/571147028.db2.gz	SAWODCJSHVRNBH-KRWDZBQOSA-N	0	3	352.478	4.647	50	30		FJEAHN
C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000101170105	210103203	/nfs/dbraw/zinc/10/32/03/210103203.db2.gz	JWLZILSXRBYLTR-ZFILCQGISA-N	0	3	367.492	4.881	50	30		FJEAHN
Cc1nc(-c2ccccc2)sc1C(=O)C1[C@H](c2ccccc2)C1(C#N)C#N	ZINC000006187499	204240576	/nfs/dbraw/zinc/24/05/76/204240576.db2.gz	BDYYPLPCRMSQLT-ZWKOTPCHSA-N	0	3	369.449	4.748	50	30		FJEAHN
C[C@@H]1CCCCN1Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	ZINC000226757101	524114582	/nfs/dbraw/zinc/11/45/82/524114582.db2.gz	ANRYFFWMRUYETD-VRYNMQIDSA-N	0	3	360.457	4.820	50	30		FJEAHN
COc1ccc2cc(C(=O)C(C#N)c3nc(-c4ccccc4)cs3)[nH]c2c1	ZINC000083970258	525623498	/nfs/dbraw/zinc/62/34/98/525623498.db2.gz	CJFOEMYNBUYEMH-MRXNPFEDSA-N	0	3	373.437	4.790	50	30		FJEAHN
CCC1SC(=NN=C(C)c2ccccc2)N(c2ccc(C)cc2)C1=O	ZINC000004418895	571162246	/nfs/dbraw/zinc/16/22/46/571162246.db2.gz	KMSWGRSAOVGMGM-GOSISDBHSA-N	0	3	351.475	4.634	50	30		FJEAHN
CN(C)[C@@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccc(C(C)(C)C)cc1	ZINC000096346223	222116202	/nfs/dbraw/zinc/11/62/02/222116202.db2.gz	ALPUMYWLMZRDPA-SFHVURJKSA-N	0	3	368.525	4.856	50	30		FJEAHN
C=CCNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1	ZINC000008471405	518953357	/nfs/dbraw/zinc/95/33/57/518953357.db2.gz	VZGZLFGYPKYSQX-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2ccccc2)C1=O	ZINC000097951411	570497142	/nfs/dbraw/zinc/49/71/42/570497142.db2.gz	APHXWUGISRXJSA-HXUWFJFHSA-N	0	3	358.526	4.829	50	30		FJEAHN
C=CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1	ZINC000006855844	570803123	/nfs/dbraw/zinc/80/31/23/570803123.db2.gz	QZLZMKLBUJAQBZ-UHFFFAOYSA-N	0	3	366.686	4.957	50	30		FJEAHN
C=CCNCc1cc(Br)ccc1OCc1ccccc1Cl	ZINC000006855860	571104013	/nfs/dbraw/zinc/10/40/13/571104013.db2.gz	ZYBZAIHBQIDEQN-UHFFFAOYSA-N	0	3	366.686	4.957	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCCCC3)CC[C@@H]21	ZINC000004027789	571206103	/nfs/dbraw/zinc/20/61/03/571206103.db2.gz	UWQHCHABBAIPPF-FJIJXJHWSA-N	0	3	367.533	4.963	50	30		FJEAHN
C[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)N1CCCCC1	ZINC000170623766	571269146	/nfs/dbraw/zinc/26/91/46/571269146.db2.gz	VBVLQONKRCXAEE-MRXNPFEDSA-N	0	3	360.461	4.653	50	30		FJEAHN
CN(C)CC#CC[C@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1	ZINC000002268656	571294053	/nfs/dbraw/zinc/29/40/53/571294053.db2.gz	FIBBJDWMSJXEDN-VWLOTQADSA-N	0	3	355.481	4.545	50	30		FJEAHN
CC(C)c1nc(C#N)c(NC[C@H](c2ccc(C(C)(C)C)cc2)N(C)C)o1	ZINC000096346623	209151985	/nfs/dbraw/zinc/15/19/85/209151985.db2.gz	AIVOGKQMUKRFFC-GOSISDBHSA-N	0	3	354.498	4.682	50	30		FJEAHN
CC(C)(CO)/N=C1\C=CC2=N[C@@]34CCCC[C@@H]3CC3=C(CCCC3)N4C2=C1	ZINC000016034662	220176069	/nfs/dbraw/zinc/17/60/69/220176069.db2.gz	PMYKIAMZZBNQCU-WWWUAPMJSA-N	0	3	365.521	4.527	50	30		FJEAHN
C=CCNCc1cc(Br)ccc1OCc1cccc(Cl)c1	ZINC000040739883	518953637	/nfs/dbraw/zinc/95/36/37/518953637.db2.gz	PADZCLDALCTEHB-UHFFFAOYSA-N	0	3	366.686	4.957	50	30		FJEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)CCC)c1ccnc2ccccc21	ZINC000000732514	568162401	/nfs/dbraw/zinc/16/24/01/568162401.db2.gz	OHNDQUSNRRCMEC-BPVRBSMNSA-N	0	3	364.489	4.516	50	30		FJEAHN
O=C(ON=C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1)c1ccc(F)cc1	ZINC000001039882	570474502	/nfs/dbraw/zinc/47/45/02/570474502.db2.gz	AZJQZTPXXRHFNF-OYRHEFFESA-N	0	3	366.436	4.556	50	30		FJEAHN
CC(C)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@@H]3CC3=C(CCCC3)N4C2=C1	ZINC000002289371	571311900	/nfs/dbraw/zinc/31/19/00/571311900.db2.gz	PMYKIAMZZBNQCU-NFLZEUMGSA-N	0	3	365.521	4.527	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCCCC3)CC[C@@H]21	ZINC000012659061	220016478	/nfs/dbraw/zinc/01/64/78/220016478.db2.gz	UWQHCHABBAIPPF-SSPYTLHUSA-N	0	3	367.533	4.963	50	30		FJEAHN
CCC1S/C(=N/N=C(\C)c2ccccc2)N(c2ccc(C)cc2)C1=O	ZINC000004558315	207027686	/nfs/dbraw/zinc/02/76/86/207027686.db2.gz	KMSWGRSAOVGMGM-LYQBTNCESA-N	0	3	351.475	4.634	50	30		FJEAHN
C=CCNCc1cc(Cl)c(OCc2ccc(F)cc2Cl)c(OC)c1	ZINC000040742582	518952582	/nfs/dbraw/zinc/95/25/82/518952582.db2.gz	CJUSAEBOXIFQMN-UHFFFAOYSA-N	0	3	370.251	4.996	50	30		FJEAHN
C=CCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1	ZINC000020876472	518953779	/nfs/dbraw/zinc/95/37/79/518953779.db2.gz	OLQREEOORDIYEO-UHFFFAOYSA-N	0	3	366.686	4.957	50	30		FJEAHN
C=CC[C@H]1N[C@@H](CC=C)Cc2c(Br)ccc(Br)c21	ZINC000022418750	568263944	/nfs/dbraw/zinc/26/39/44/568263944.db2.gz	PWYXIEYQBHGUIV-IINYFYTJSA-N	0	3	371.116	4.919	50	30		FJEAHN
CCC1S/C(=N\N=C(/C)c2ccccc2)N(c2ccc(C)cc2)C1=O	ZINC000000968728	571140626	/nfs/dbraw/zinc/14/06/26/571140626.db2.gz	KMSWGRSAOVGMGM-NPXYDADFSA-N	0	3	351.475	4.634	50	30		FJEAHN
C=CC[C@@H]1Cc2c(Br)ccc(Br)c2[C@@H](CC=C)N1	ZINC000019860595	571141048	/nfs/dbraw/zinc/14/10/48/571141048.db2.gz	PWYXIEYQBHGUIV-QMTHXVAHSA-N	0	3	371.116	4.919	50	30		FJEAHN
CCC1SC(=NN=C(C)c2ccccc2)N(c2ccc(C)cc2)C1=O	ZINC000252617125	571286206	/nfs/dbraw/zinc/28/62/06/571286206.db2.gz	KMSWGRSAOVGMGM-SFHVURJKSA-N	0	3	351.475	4.634	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCCCC3)CC[C@H]21	ZINC000012659055	571322591	/nfs/dbraw/zinc/32/25/91/571322591.db2.gz	UWQHCHABBAIPPF-SFLYRZDNSA-N	0	3	367.533	4.963	50	30		FJEAHN
CCc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1	ZINC000008687478	207240206	/nfs/dbraw/zinc/24/02/06/207240206.db2.gz	FFRXGZVWUXIOFC-UHFFFAOYSA-N	0	3	353.535	4.611	50	30		FJEAHN
CC(C)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1	ZINC000008692223	207240582	/nfs/dbraw/zinc/24/05/82/207240582.db2.gz	QQWPAAYLSWYFAO-UHFFFAOYSA-N	0	3	367.562	4.982	50	30		FJEAHN
Cc1cccc(-c2ccc(N3CCC(N4CCC(C#N)CC4)CC3)cc2)c1	ZINC000063848342	136132978	/nfs/dbraw/zinc/13/29/78/136132978.db2.gz	VCEARDFFBYWHID-UHFFFAOYSA-N	0	3	359.517	4.866	50	30		FJEAHN
Cc1csc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1	ZINC000032777132	526397349	/nfs/dbraw/zinc/39/73/49/526397349.db2.gz	JLJRHIBYFLPMPV-CYBMUJFWSA-N	0	3	371.512	4.544	50	30		FJEAHN
C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1	ZINC000004477934	571270943	/nfs/dbraw/zinc/27/09/43/571270943.db2.gz	JWLZILSXRBYLTR-JFWNMISASA-N	0	3	367.492	4.881	50	30		FJEAHN
C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000013371113	220065427	/nfs/dbraw/zinc/06/54/27/220065427.db2.gz	JWLZILSXRBYLTR-FSAHKVHBSA-N	0	3	367.492	4.881	50	30		FJEAHN
CC(C)C1S/C(=N\N=C\c2c3ccccc3cc3ccccc32)NC1=O	ZINC000006201171	207133265	/nfs/dbraw/zinc/13/32/65/207133265.db2.gz	LCGLYKAZSVJOPK-OZNZCJATSA-N	0	3	361.470	4.571	50	30		FJEAHN
CCCCCCCCOCn1c2ccccc2n(CCN(CC)CC)c1=N	ZINC000033353168	208088809	/nfs/dbraw/zinc/08/88/09/208088809.db2.gz	BLDBXWFHQLUNLG-UHFFFAOYSA-N	0	3	374.573	4.599	50	30		FJEAHN
CN1CCc2nc(SCc3ccc(Cl)c(Cl)c3)c(C#N)cc2C1	ZINC000019852714	220302243	/nfs/dbraw/zinc/30/22/43/220302243.db2.gz	XHEJRAPJLPOFJF-UHFFFAOYSA-N	0	3	364.301	4.540	50	30		FJEAHN
O=C1CC(c2c(F)cccc2Cl)CC(=O)C1[C@@H]1NCCc2ccccc21	ZINC000100918665	222258342	/nfs/dbraw/zinc/25/83/42/222258342.db2.gz	IKUGWBZHIPHPDF-YEJXKQKISA-N	0	3	371.839	4.625	50	30		FJEAHN
C=CCNCc1cc(Cl)c(OCc2c(F)cccc2Cl)c(OC)c1	ZINC000040742650	518953263	/nfs/dbraw/zinc/95/32/63/518953263.db2.gz	RKPHWZWCKVYTSG-UHFFFAOYSA-N	0	3	370.251	4.996	50	30		FJEAHN
N#CC(C(=O)c1ccccc1-c1ncc(-c2ccccc2)o1)c1ccccn1	ZINC000041482020	526509109	/nfs/dbraw/zinc/50/91/09/526509109.db2.gz	OMSVNTNNSXISTQ-IBGZPJMESA-N	0	3	365.392	4.894	50	30		FJEAHN
C=CC[C@@H]1Cc2c(Br)ccc(Br)c2[C@H](CC=C)N1	ZINC000022418757	568263924	/nfs/dbraw/zinc/26/39/24/568263924.db2.gz	PWYXIEYQBHGUIV-YGRLFVJLSA-N	0	3	371.116	4.919	50	30		FJEAHN
COc1cc(CN[C@H](C)c2ccc(CC(C)C)cc2)ccc1OCC#N	ZINC000012930701	571147000	/nfs/dbraw/zinc/14/70/00/571147000.db2.gz	SAWODCJSHVRNBH-QGZVFWFLSA-N	0	3	352.478	4.647	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCCC3)CC[C@@H]21	ZINC000004027270	219534330	/nfs/dbraw/zinc/53/43/30/219534330.db2.gz	XPMGQNDZUDZVOU-RRPUWOKSSA-N	0	3	353.506	4.573	50	30		FJEAHN
C[C@@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)N1CCCCC1	ZINC000170623765	209547473	/nfs/dbraw/zinc/54/74/73/209547473.db2.gz	VBVLQONKRCXAEE-INIZCTEOSA-N	0	3	360.461	4.653	50	30		FJEAHN
N#Cc1ccc(COCC2CCN(Cc3ccccc3Cl)CC2)cc1	ZINC000075156598	208191557	/nfs/dbraw/zinc/19/15/57/208191557.db2.gz	DILQYHFHKHSURU-UHFFFAOYSA-N	0	3	354.881	4.640	50	30		FJEAHN
O=C1CC(c2c(F)cccc2Cl)CC(=O)C1[C@@H]1NCCc2ccccc21	ZINC000020389293	220325359	/nfs/dbraw/zinc/32/53/59/220325359.db2.gz	IKUGWBZHIPHPDF-LRTDBIEQSA-N	0	3	371.839	4.625	50	30		FJEAHN
COc1ccc2cc(C(=O)C(C#N)c3nc(-c4ccccc4)cs3)[nH]c2c1	ZINC000083970261	525623197	/nfs/dbraw/zinc/62/31/97/525623197.db2.gz	CJFOEMYNBUYEMH-INIZCTEOSA-N	0	3	373.437	4.790	50	30		FJEAHN
CC(C)C1SC(=NN=Cc2c3ccccc3cc3ccccc32)NC1=O	ZINC000252617951	571286428	/nfs/dbraw/zinc/28/64/28/571286428.db2.gz	LCGLYKAZSVJOPK-IBGZPJMESA-N	0	3	361.470	4.571	50	30		FJEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CCC)c1ccnc2ccccc21	ZINC000058506264	571309044	/nfs/dbraw/zinc/30/90/44/571309044.db2.gz	OHNDQUSNRRCMEC-QBTZDCLLSA-N	0	3	364.489	4.516	50	30		FJEAHN
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(-c2ccc(F)c(OC)c2)oc1C	ZINC000012590515	220011002	/nfs/dbraw/zinc/01/10/02/220011002.db2.gz	OSEVEXKDRVPXGU-RHSMWYFYSA-N	0	3	356.441	4.893	50	30		FJEAHN
CCC1S/C(=N\N=C(\C)c2ccccc2)N(c2ccc(C)cc2)C1=O	ZINC000013532416	220072308	/nfs/dbraw/zinc/07/23/08/220072308.db2.gz	KMSWGRSAOVGMGM-NOIXSUOJSA-N	0	3	351.475	4.634	50	30		FJEAHN
CC(C)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1	ZINC000002289369	206908834	/nfs/dbraw/zinc/90/88/34/206908834.db2.gz	PMYKIAMZZBNQCU-ZHTBEGLXSA-N	0	3	365.521	4.527	50	30		FJEAHN
Cc1c(Cl)cccc1NC(=S)NC1CCN(Cc2ccccc2)CC1	ZINC000008693985	207240608	/nfs/dbraw/zinc/24/06/08/207240608.db2.gz	WGDSAFOTCQLQRE-UHFFFAOYSA-N	0	3	373.953	4.820	50	30		FJEAHN
C[C@H]1CCCCN1Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	ZINC000226757109	526251161	/nfs/dbraw/zinc/25/11/61/526251161.db2.gz	ANRYFFWMRUYETD-QWVAQTLSSA-N	0	3	360.457	4.820	50	30		FJEAHN
Cc1cccc(-c2cccc(N3CCC(N4CCC(C#N)CC4)CC3)c2)c1	ZINC000019741457	570901775	/nfs/dbraw/zinc/90/17/75/570901775.db2.gz	ANKZYWPZSUWOEY-UHFFFAOYSA-N	0	3	359.517	4.866	50	30		FJEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCC)c1ccnc2ccccc21	ZINC000072111996	570942682	/nfs/dbraw/zinc/94/26/82/570942682.db2.gz	OHNDQUSNRRCMEC-ISFWSWAHSA-N	0	3	364.489	4.516	50	30		FJEAHN
Cc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1ccco1	ZINC000008690797	571055001	/nfs/dbraw/zinc/05/50/01/571055001.db2.gz	FUQVHDRCAPOHNG-UHFFFAOYSA-N	0	3	371.550	4.884	50	30		FJEAHN
C=CCC1(CC=C)CCCCN1Cc1nc(Cc2cccc(F)c2)no1	ZINC000011839740	571116898	/nfs/dbraw/zinc/11/68/98/571116898.db2.gz	LQUGNBPGZXIEMB-UHFFFAOYSA-N	0	3	355.457	4.676	50	30		FJEAHN
CN(CCOc1ccccc1F)Cc1ccc(-c2ccccc2C#N)cc1	ZINC000012978601	571322935	/nfs/dbraw/zinc/32/29/35/571322935.db2.gz	YEMHXTWACUVHCW-UHFFFAOYSA-N	0	3	360.432	4.875	50	30		FJEAHN
N#Cc1nc(-c2ccccc2)oc1NC[C@@H](c1cccs1)N1CCCC1	ZINC000027992793	571337342	/nfs/dbraw/zinc/33/73/42/571337342.db2.gz	URGSTCVPPJDVNQ-KRWDZBQOSA-N	0	3	364.474	4.524	50	30		FJEAHN
CN(C)CC#CC[C@@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1	ZINC000002268655	209395830	/nfs/dbraw/zinc/39/58/30/209395830.db2.gz	FIBBJDWMSJXEDN-RUZDIDTESA-N	0	3	355.481	4.545	50	30		FJEAHN
C=CCNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1	ZINC000008471283	518952202	/nfs/dbraw/zinc/95/22/02/518952202.db2.gz	NBYQOIZXILXHID-UHFFFAOYSA-N	0	3	352.261	4.857	50	30		FJEAHN
O=C(ON=C1C[C@H]2CCC[C@@H](C1)N2Cc1cccs1)c1ccc(F)cc1	ZINC000063598823	526433185	/nfs/dbraw/zinc/43/31/85/526433185.db2.gz	UQYCAFFUZPEUAV-HDICACEKSA-N	0	3	372.465	4.617	50	30		FJEAHN
CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCCC3)CC[C@@H]21	ZINC000000856756	570630118	/nfs/dbraw/zinc/63/01/18/570630118.db2.gz	XPMGQNDZUDZVOU-WPYKKVEZSA-N	0	3	353.506	4.573	50	30		FJEAHN
Cc1ccccc1CNCc1cn(CCC#N)nc1-c1cccc(Cl)c1	ZINC000014117936	570806497	/nfs/dbraw/zinc/80/64/97/570806497.db2.gz	XLZSBNGHNXTUBL-UHFFFAOYSA-N	0	3	364.880	4.715	50	30		FJEAHN
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3Nc4ccccc4N32)cc1	ZINC000009378963	571107589	/nfs/dbraw/zinc/10/75/89/571107589.db2.gz	RHBCPBREBOUHCY-NRFANRHFSA-N	0	3	373.456	4.681	50	30		FJEAHN
CC(C)C1SC(=NN=Cc2c3ccccc3cc3ccccc32)NC1=O	ZINC000252617952	571286490	/nfs/dbraw/zinc/28/64/90/571286490.db2.gz	LCGLYKAZSVJOPK-LJQANCHMSA-N	0	3	361.470	4.571	50	30		FJEAHN
CN(C)[C@@H](CNc1oc(-c2ccc(Cl)cc2)nc1C#N)c1cccs1	ZINC000027793366	571321342	/nfs/dbraw/zinc/32/13/42/571321342.db2.gz	AKVGXCSOELJPMS-HNNXBMFYSA-N	0	3	372.881	4.643	50	30		FJEAHN
CN1CCc2nc(SCc3ccccc3)c(C#N)c(-c3ccccc3)c2C1	ZINC000019889335	571327706	/nfs/dbraw/zinc/32/77/06/571327706.db2.gz	BVNZLEVITXOIKI-UHFFFAOYSA-N	0	3	371.509	4.900	50	30		FJEAHN
CN1[C@@H](c2ccccc2)C[C@](O)(C#Cc2ccccc2)C[C@H]1c1ccccc1	ZINC000248130505	571075008	/nfs/dbraw/zinc/07/50/08/571075008.db2.gz	NASUIEJNHAJFHJ-OOSCYNTBSA-N	0	3	367.492	4.977	50	30		FJEAHN
CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(Cl)cc3)sc2C(C)(C)N1	ZINC000002374336	571320055	/nfs/dbraw/zinc/32/00/55/571320055.db2.gz	GUZMNHDMSMQGGV-UHFFFAOYSA-N	0	3	373.909	4.685	50	30		FJEAHN