smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCc2nc(SCc3ccccc3)c(C#N)c(-c3cccs3)c2C1	ZINC000019889295	210305204	/nfs/dbraw/zinc/30/52/04/210305204.db2.gz	UEAHVSLOPIQFHW-UHFFFAOYSA-N	0	3	377.538	4.962	50	30		GJEAHN
CCCOc1c(Cl)cc(C(=O)C(C#N)c2nc(C)cs2)cc1OCC	ZINC000040089622	520294370	/nfs/dbraw/zinc/29/43/70/520294370.db2.gz	NRRKMPUHYDLBRF-ZDUSSCGKSA-N	0	3	378.881	4.783	50	30		GJEAHN
COc1ccccc1[C@@H](C)NCCC(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000013058631	210049178	/nfs/dbraw/zinc/04/91/78/210049178.db2.gz	HCDAUHHLGLDGTO-OAHLLOKOSA-N	0	3	397.544	4.577	50	30		GJEAHN
N#Cc1ccccc1OCCCN1CCC(c2nc3ccccc3s2)CC1	ZINC000008991568	204295512	/nfs/dbraw/zinc/29/55/12/204295512.db2.gz	MCBPUMKXXMHRSB-UHFFFAOYSA-N	0	3	377.513	4.816	50	30		GJEAHN
C#CCn1c2cc(OC)ccc2cc(CN[C@H](C)c2cccc3ccccc32)c1=O	ZINC000011782810	518342135	/nfs/dbraw/zinc/34/21/35/518342135.db2.gz	ZZTATJAYFOMEIM-GOSISDBHSA-N	0	3	396.490	4.647	50	30		GJEAHN
CC1(C)SC(=S)N(c2ccccc2)C1=[N+]([O-])Cc1ccc(Cl)cc1	ZINC000001446295	570263372	/nfs/dbraw/zinc/26/33/72/570263372.db2.gz	VBMIAUUNDBYWOH-DEFALTHMSA-N	0	3	376.934	4.912	50	30		GJEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccco1)c1ccnc2ccccc21	ZINC000000753785	570341549	/nfs/dbraw/zinc/34/15/49/570341549.db2.gz	BNCYCRLSBXRGLJ-QMKZIPLGSA-N	0	3	388.467	4.622	50	30		GJEAHN
CCCCN(C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21	ZINC000169616038	570558867	/nfs/dbraw/zinc/55/88/67/570558867.db2.gz	GWEHFYMAEAZCBW-KSAKKHMLSA-N	0	3	390.527	4.630	50	30		GJEAHN
CCCCN(C)C[C@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21	ZINC000004116432	520418091	/nfs/dbraw/zinc/41/80/91/520418091.db2.gz	SALBKFMJBBCCIC-CVTTXWKISA-N	0	3	396.556	4.692	50	30		GJEAHN
C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#Cc1ccccc1	ZINC000239328914	525714911	/nfs/dbraw/zinc/71/49/11/525714911.db2.gz	JVERHSPATOGMGT-ZGRQWDIUSA-N	0	3	381.519	5.127	50	30		GJEAHN
OC(CC#CCN1CC[C@H](c2ccccc2)C1)(c1ccccc1)c1ccccc1	ZINC000001809686	570252485	/nfs/dbraw/zinc/25/24/85/570252485.db2.gz	WVMZKWJXFUPLNC-DEOSSOPVSA-N	0	3	381.519	4.806	50	30		GJEAHN
C=CC[C@@H]1C=C(C)C[C@@H](CC=C)N1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000020569205	570268582	/nfs/dbraw/zinc/26/85/82/570268582.db2.gz	HEGHOPOVQNLTNF-MGPQQGTHSA-N	0	3	389.355	4.722	50	30		GJEAHN
Cc1ccc(CC2S/C(=N\c3nccs3)N(c3ccccc3)C2=O)cc1	ZINC000002706972	570506154	/nfs/dbraw/zinc/50/61/54/570506154.db2.gz	ROEGWSMDRYZGRT-SLNYWTKHSA-N	0	3	379.510	4.830	50	30		GJEAHN
CC(C)(O)C#Cc1ccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)cc1	ZINC000012702784	519329307	/nfs/dbraw/zinc/32/93/07/519329307.db2.gz	DHTZDSIUPBSWFU-NRFANRHFSA-N	0	3	395.930	4.557	50	30		GJEAHN
CCCOc1c(Cl)cc(C(=O)C(C#N)c2nc(C)cs2)cc1OCC	ZINC000040089621	520294582	/nfs/dbraw/zinc/29/45/82/520294582.db2.gz	NRRKMPUHYDLBRF-CYBMUJFWSA-N	0	3	378.881	4.783	50	30		GJEAHN
CCCCN(C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21	ZINC000004116433	520412895	/nfs/dbraw/zinc/41/28/95/520412895.db2.gz	SALBKFMJBBCCIC-TZZQJPOUSA-N	0	3	396.556	4.692	50	30		GJEAHN
CCCCN(C)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21	ZINC000096498582	520417256	/nfs/dbraw/zinc/41/72/56/520417256.db2.gz	GWEHFYMAEAZCBW-MTVZPNFRSA-N	0	3	390.527	4.630	50	30		GJEAHN
CC[C@](CO)(NCc1cccc(OCc2cccc(C#N)c2)c1)c1ccccc1	ZINC000072289913	570483065	/nfs/dbraw/zinc/48/30/65/570483065.db2.gz	QNWJCTKPWISMPI-RUZDIDTESA-N	0	3	386.495	4.525	50	30		GJEAHN
CC(C)c1ccc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	ZINC000024837509	570310670	/nfs/dbraw/zinc/31/06/70/570310670.db2.gz	FZLQYKKYEZEIPL-UHFFFAOYSA-N	0	3	381.545	4.692	50	30		GJEAHN
C=CCC[C@H](O)CN(Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000036146534	570549543	/nfs/dbraw/zinc/54/95/43/570549543.db2.gz	WFXVISKGMXEVIE-VXKWHMMOSA-N	0	3	398.934	4.662	50	30		GJEAHN
CC[C@@](CO)(NCc1cccc(OCc2cccc(C#N)c2)c1)c1ccccc1	ZINC000072289914	571047494	/nfs/dbraw/zinc/04/74/94/571047494.db2.gz	QNWJCTKPWISMPI-VWLOTQADSA-N	0	3	386.495	4.525	50	30		GJEAHN
CN(Cc1ccc(-c2ccccc2C#N)cc1)Cc1ccccc1N1CCOCC1	ZINC000014855869	210129840	/nfs/dbraw/zinc/12/98/40/210129840.db2.gz	YSICHMPCZBYSCN-UHFFFAOYSA-N	0	3	397.522	4.694	50	30		GJEAHN
N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCCN1CCCCC1	ZINC000004175256	204030900	/nfs/dbraw/zinc/03/09/00/204030900.db2.gz	ZPKARKTUQCFBQC-UHFFFAOYSA-N	0	3	381.589	4.999	50	30		GJEAHN
O=C(c1cccc2ccccc21)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1	ZINC000012437615	570237560	/nfs/dbraw/zinc/23/75/60/570237560.db2.gz	XNZBLSFJUPXOMK-XMMPIXPASA-N	0	3	397.518	4.669	50	30		GJEAHN
C=CCc1cccc(C=Nc2nc3ccccc3n2CC[NH+]2CCCCC2)c1[O-]	ZINC000252597253	571004330	/nfs/dbraw/zinc/00/43/30/571004330.db2.gz	CQNFWUZKFZGQNU-UHFFFAOYSA-N	0	3	388.515	4.707	50	30		GJEAHN
Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCCC3)/C2=N\C(C)(C)C)cc1	ZINC000033435810	524918402	/nfs/dbraw/zinc/91/84/02/524918402.db2.gz	HNYFMDLKHXZFRL-MEQARESCSA-N	0	3	381.564	4.954	50	30		GJEAHN
CC[NH+](CC)CCOC(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1	ZINC000033247567	570857499	/nfs/dbraw/zinc/85/74/99/570857499.db2.gz	UNDYXKVASWGFKK-KOEQRZSOSA-N	0	3	390.483	4.795	50	30		GJEAHN
CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	ZINC000100990015	211393693	/nfs/dbraw/zinc/39/36/93/211393693.db2.gz	CTGVDGAJAUCSOP-OAQYLSRUSA-N	0	3	388.552	4.838	50	30		GJEAHN
CCCCN(C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21	ZINC000004116444	520418620	/nfs/dbraw/zinc/41/86/20/520418620.db2.gz	GWEHFYMAEAZCBW-FRFYRWIFSA-N	0	3	390.527	4.630	50	30		GJEAHN
CN(CC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1)C1CCCCC1	ZINC000058120961	522532291	/nfs/dbraw/zinc/53/22/91/522532291.db2.gz	VFUZMLKTQQNMFU-KRWDZBQOSA-N	0	3	387.936	4.904	50	30		GJEAHN
COc1cccc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)c1	ZINC000026128766	526245236	/nfs/dbraw/zinc/24/52/36/526245236.db2.gz	ISRDVAKIDFJVLI-QGZVFWFLSA-N	0	3	380.494	4.787	50	30		GJEAHN
N#CC1C(=N)OC2=C(C(=O)CCC2)[C@H]1c1ccc2noc(-c3ccccc3)c2c1	ZINC000205503411	570500500	/nfs/dbraw/zinc/50/05/00/570500500.db2.gz	HNRVIAMNYBJJSE-UZLBHIALSA-N	0	3	383.407	4.733	50	30		GJEAHN
C#CCN1CCC(C(=O)Nc2ccc(Sc3ccccc3)c(Cl)c2)CC1	ZINC000072280644	518267388	/nfs/dbraw/zinc/26/73/88/518267388.db2.gz	ZDDFDSJZMZBNPU-UHFFFAOYSA-N	0	3	384.932	4.775	50	30		GJEAHN
C=CCC[C@@H](O)CN(Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000036146535	570549611	/nfs/dbraw/zinc/54/96/11/570549611.db2.gz	WFXVISKGMXEVIE-YADHBBJMSA-N	0	3	398.934	4.662	50	30		GJEAHN
N#Cc1c(SCCN2CCCCC2)nc2c(c1C(F)(F)F)CCCCC2	ZINC000004620411	570667257	/nfs/dbraw/zinc/66/72/57/570667257.db2.gz	KHNJKXCTMORIRY-UHFFFAOYSA-N	0	3	383.483	4.819	50	30		GJEAHN
C=CC[C@@H]1C=C(C)C[C@@H](CC=C)N1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000057459401	519106632	/nfs/dbraw/zinc/10/66/32/519106632.db2.gz	HEGHOPOVQNLTNF-MCIONIFRSA-N	0	3	389.355	4.722	50	30		GJEAHN
CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O	ZINC000100161604	520009744	/nfs/dbraw/zinc/00/97/44/520009744.db2.gz	BKOFNMDBMHRLNQ-HXUWFJFHSA-N	0	3	376.516	4.968	50	30		GJEAHN
Cc1ccc(CC2S/C(=N\c3nccs3)N(c3ccccc3)C2=O)cc1	ZINC000002706968	570506330	/nfs/dbraw/zinc/50/63/30/570506330.db2.gz	ROEGWSMDRYZGRT-WXVFVKJXSA-N	0	3	379.510	4.830	50	30		GJEAHN
N#Cc1ccc2ccccc2c1CNc1ccccc1CN1CCC(CO)CC1	ZINC000685940207	570675025	/nfs/dbraw/zinc/67/50/25/570675025.db2.gz	AXSYOGJEHQFUNM-UHFFFAOYSA-N	0	3	385.511	4.528	50	30		GJEAHN
C=CCc1ccccc1OC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1	ZINC000004819702	570730389	/nfs/dbraw/zinc/73/03/89/570730389.db2.gz	PPYXXZMEESPGBS-RUZDIDTESA-N	0	3	387.523	4.857	50	30		GJEAHN
C=CCOc1c(Br)cc(CN[C@H](C)c2ccccc2)cc1OC	ZINC000002863712	519003915	/nfs/dbraw/zinc/00/39/15/519003915.db2.gz	UJOYCJHNNZPPHR-CQSZACIVSA-N	0	3	376.294	4.873	50	30		GJEAHN
C=CCOc1c(Br)cc(CN[C@@H](C)c2ccccc2)cc1OC	ZINC000002863711	519004745	/nfs/dbraw/zinc/00/47/45/519004745.db2.gz	UJOYCJHNNZPPHR-AWEZNQCLSA-N	0	3	376.294	4.873	50	30		GJEAHN
c1ccc(CN2CCC(N=Nc3ncnc4sc5c(c43)CCCC5)CC2)cc1	ZINC000001465844	570263863	/nfs/dbraw/zinc/26/38/63/570263863.db2.gz	SOUNHOHTIGCMBN-UHFFFAOYSA-N	0	3	391.544	4.634	50	30		GJEAHN
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000002965475	570320948	/nfs/dbraw/zinc/32/09/48/570320948.db2.gz	HEGHOPOVQNLTNF-MELADBBJSA-N	0	3	389.355	4.722	50	30		GJEAHN
C=CCC[C@H](O)CN(Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000104982707	570911067	/nfs/dbraw/zinc/91/10/67/570911067.db2.gz	WFXVISKGMXEVIE-FCHUYYIVSA-N	0	3	398.934	4.662	50	30		GJEAHN
C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H](C)[C@@]1(O)C#Cc1ccccc1	ZINC000239328912	570429387	/nfs/dbraw/zinc/42/93/87/570429387.db2.gz	JVERHSPATOGMGT-SXSRJDHOSA-N	0	3	381.519	5.127	50	30		GJEAHN
C=CCC[C@@H](O)CN(Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000104982710	570911257	/nfs/dbraw/zinc/91/12/57/570911257.db2.gz	WFXVISKGMXEVIE-FGZHOGPDSA-N	0	3	398.934	4.662	50	30		GJEAHN
CC(C)[C@H](NCC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(Cl)cc1	ZINC000012905096	210025564	/nfs/dbraw/zinc/02/55/64/210025564.db2.gz	RZDNEQNBGYTUHE-IBGZPJMESA-N	0	3	376.287	4.790	50	30		GJEAHN
C[C@@H](C(=O)Nc1ccccc1Cl)N1CCN(c2ccnc3ccccc32)CC1	ZINC000328593656	533360204	/nfs/dbraw/zinc/36/02/04/533360204.db2.gz	UETZCGVLTJTDDI-INIZCTEOSA-N	0	3	394.906	4.687	50	30		GJEAHN
C=CCc1ccccc1OC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1	ZINC000004819703	519144978	/nfs/dbraw/zinc/14/49/78/519144978.db2.gz	PPYXXZMEESPGBS-VWLOTQADSA-N	0	3	387.523	4.857	50	30		GJEAHN
O=C(c1cccc2ccccc21)[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1	ZINC000012437617	570237486	/nfs/dbraw/zinc/23/74/86/570237486.db2.gz	XNZBLSFJUPXOMK-DEOSSOPVSA-N	0	3	397.518	4.669	50	30		GJEAHN
N#Cc1ccc(CN2CCC3(C[C@@H]3c3nnc(-c4cccc(F)c4)o3)CC2)cc1	ZINC000071890587	570275869	/nfs/dbraw/zinc/27/58/69/570275869.db2.gz	FWRQKXUXKMOFHJ-HXUWFJFHSA-N	0	3	388.446	4.517	50	30		GJEAHN
FC(F)(F)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1	ZINC000013519217	210064418	/nfs/dbraw/zinc/06/44/18/210064418.db2.gz	FMJPHLCRYUNWRJ-UHFFFAOYSA-N	0	3	393.478	4.877	50	30		GJEAHN
N#CCc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1	ZINC000019596572	210276182	/nfs/dbraw/zinc/27/61/82/210276182.db2.gz	BJVSVUBVAHJRPL-UHFFFAOYSA-N	0	3	381.479	4.563	50	30		GJEAHN
CC(C)c1ccc(N[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1	ZINC000012304573	519837844	/nfs/dbraw/zinc/83/78/44/519837844.db2.gz	CCQRPIOCKSGZNH-VWLOTQADSA-N	0	3	376.544	4.620	50	30		GJEAHN
CCCCCCCCCCCCN[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O	ZINC000097995527	520009458	/nfs/dbraw/zinc/00/94/58/520009458.db2.gz	BKOFNMDBMHRLNQ-FQEVSTJZSA-N	0	3	376.516	4.968	50	30		GJEAHN
C[C@H](c1ccc(-n2cncn2)cc1)N(C)Cc1ccc(-c2ccccc2C#N)cc1	ZINC000023627162	570328525	/nfs/dbraw/zinc/32/85/25/570328525.db2.gz	ZOJDKNNOPHVQBB-LJQANCHMSA-N	0	3	393.494	4.999	50	30		GJEAHN
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H]1C	ZINC000239274873	570428856	/nfs/dbraw/zinc/42/88/56/570428856.db2.gz	AUYAXWJFEBJXAN-BYJKRWCMSA-N	0	3	390.354	5.958	50	30		GJEAHN
C=CC[C@@H]1C=C(C)C[C@H](CC=C)N1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000013633673	570764777	/nfs/dbraw/zinc/76/47/77/570764777.db2.gz	HEGHOPOVQNLTNF-HZSPNIEDSA-N	0	3	389.355	4.722	50	30		GJEAHN
CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(Cl)s3)sc2C(C)(C)N1	ZINC000004275313	571040814	/nfs/dbraw/zinc/04/08/14/571040814.db2.gz	FHWWYRSQWGKFRG-UHFFFAOYSA-N	0	3	379.938	4.746	50	30		GJEAHN
CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)cc1	ZINC000012702779	519329562	/nfs/dbraw/zinc/32/95/62/519329562.db2.gz	DHTZDSIUPBSWFU-OAQYLSRUSA-N	0	3	395.930	4.557	50	30		GJEAHN
O=C(C(=C([O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccc2ccccc2c1)c1ccccc1	ZINC000004671205	527589179	/nfs/dbraw/zinc/58/91/79/527589179.db2.gz	MNJILGFBGCNOGF-UHFFFAOYSA-O	0	3	397.410	4.802	50	30		GJEAHN
O=C(C(=C([O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1	ZINC000004671205	527589187	/nfs/dbraw/zinc/58/91/87/527589187.db2.gz	MNJILGFBGCNOGF-UHFFFAOYSA-O	0	3	397.410	4.802	50	30		GJEAHN
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1C	ZINC000239274874	570428801	/nfs/dbraw/zinc/42/88/01/570428801.db2.gz	AUYAXWJFEBJXAN-ZNBCWUEVSA-N	0	3	390.354	5.958	50	30		GJEAHN
CC(C)(C)N(CC#C[C@@](O)(c1ccccc1)c1cccnc1)Cc1ccccc1	ZINC000061868484	570532111	/nfs/dbraw/zinc/53/21/11/570532111.db2.gz	KDFDOFVYKKKKHC-AREMUKBSSA-N	0	3	384.523	4.622	50	30		GJEAHN
CC(C)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1	ZINC000239434031	570830645	/nfs/dbraw/zinc/83/06/45/570830645.db2.gz	YXGCKQSCISYXIL-ZZXHUEHTSA-N	0	3	395.546	5.517	50	30		GJEAHN
CN(C)CCn1c2ccccc2nc1/N=C/c1ccc(OCc2ccccc2)cc1	ZINC000220968589	231030906	/nfs/dbraw/zinc/03/09/06/231030906.db2.gz	VEFCJHLUEURKSU-NLRVBDNBSA-N	0	3	398.510	4.928	50	30		GJEAHN
C#CCn1c2cc(OC)ccc2cc(CN[C@@H](C)c2cccc3ccccc32)c1=O	ZINC000011782809	518342021	/nfs/dbraw/zinc/34/20/21/518342021.db2.gz	ZZTATJAYFOMEIM-SFHVURJKSA-N	0	3	396.490	4.647	50	30		GJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC[C@H]4c4cccnc4)[C@H]3C[C@@H]12	ZINC000252693186	570419917	/nfs/dbraw/zinc/41/99/17/570419917.db2.gz	BQQBCCCZBJNJIU-ZNMAMXLYSA-N	0	3	394.559	4.923	50	30	biogenic	GJEAHN
CN(C)Cc1ccc(CNC(=O)Nc2cccc(C#Cc3cccs3)c2)cc1	ZINC000048346132	521905048	/nfs/dbraw/zinc/90/50/48/521905048.db2.gz	YYYAROMBZRBDJK-UHFFFAOYSA-N	0	3	389.524	4.531	50	30		GJEAHN
C=CCOc1ccccc1CN1CC[C@H]2[C@H](CCC(=O)N2CC2CCCCC2)C1	ZINC000299764529	570652717	/nfs/dbraw/zinc/65/27/17/570652717.db2.gz	AGBOHBSHMMKOGB-GGAORHGYSA-N	0	3	396.575	4.645	50	30		GJEAHN
CCN(CC)c1ccc2cc(/C(C)=[NH+]/[N-]c3ccc([N+](=O)[O-])cc3)c(=N)oc2c1	ZINC000004750866	570402779	/nfs/dbraw/zinc/40/27/79/570402779.db2.gz	YAZHWPNXPITMJD-CFPWHSAVSA-N	0	3	393.447	4.503	50	30		GJEAHN
C=CCc1cccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)c1[O-]	ZINC000000722100	212178175	/nfs/dbraw/zinc/17/81/75/212178175.db2.gz	CQNFWUZKFZGQNU-XIEYBQDHSA-N	0	3	388.515	4.707	50	30		GJEAHN
OC(CC#CCN1CC[C@@H](c2ccccc2)C1)(c1ccccc1)c1ccccc1	ZINC000001809690	212101139	/nfs/dbraw/zinc/10/11/39/212101139.db2.gz	WVMZKWJXFUPLNC-XMMPIXPASA-N	0	3	381.519	4.806	50	30		GJEAHN
COc1cccc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)c1	ZINC000026128771	526245319	/nfs/dbraw/zinc/24/53/19/526245319.db2.gz	ISRDVAKIDFJVLI-KRWDZBQOSA-N	0	3	380.494	4.787	50	30		GJEAHN
FC(F)(F)c1cnc(N=NC2CCN(Cc3ccccc3)CC2)c(Cl)c1	ZINC000004863906	570350581	/nfs/dbraw/zinc/35/05/81/570350581.db2.gz	ZLSJBHGCZLTDLZ-UHFFFAOYSA-N	0	3	382.817	4.818	50	30		GJEAHN
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000005482636	570441708	/nfs/dbraw/zinc/44/17/08/570441708.db2.gz	HEGHOPOVQNLTNF-IHRRRGAJSA-N	0	3	389.355	4.722	50	30		GJEAHN
CC(C)(C)N(CC#C[C@](O)(c1ccccc1)c1cccnc1)Cc1ccccc1	ZINC000061868485	570532255	/nfs/dbraw/zinc/53/22/55/570532255.db2.gz	KDFDOFVYKKKKHC-SANMLTNESA-N	0	3	384.523	4.622	50	30		GJEAHN
CCC[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1	ZINC000239338862	570828414	/nfs/dbraw/zinc/82/84/14/570828414.db2.gz	LIEJILKXNSLXJY-ZZXHUEHTSA-N	0	3	395.546	5.661	50	30		GJEAHN
N#CC1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc2noc(-c3ccccc3)c2c1	ZINC000107092884	570970834	/nfs/dbraw/zinc/97/08/34/570970834.db2.gz	HNRVIAMNYBJJSE-OXQOHEQNSA-N	0	3	383.407	4.733	50	30		GJEAHN
OC1(CC#CCN2CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	ZINC000002272402	212100878	/nfs/dbraw/zinc/10/08/78/212100878.db2.gz	WSCZYPIZXWKJGE-JOCHJYFZSA-N	0	3	379.503	4.786	50	30		GJEAHN
CC(C)c1ccc(N[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1	ZINC000012304572	221178046	/nfs/dbraw/zinc/17/80/46/221178046.db2.gz	CCQRPIOCKSGZNH-RUZDIDTESA-N	0	3	376.544	4.620	50	30		GJEAHN
CC(C)[C@@H](NCC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(Cl)cc1	ZINC000012905091	221243701	/nfs/dbraw/zinc/24/37/01/221243701.db2.gz	RZDNEQNBGYTUHE-LJQANCHMSA-N	0	3	376.287	4.790	50	30		GJEAHN
N#Cc1ccc(CN2CCC3(C[C@H]3c3nnc(-c4cccc(F)c4)o3)CC2)cc1	ZINC000071890586	570275745	/nfs/dbraw/zinc/27/57/45/570275745.db2.gz	FWRQKXUXKMOFHJ-FQEVSTJZSA-N	0	3	388.446	4.517	50	30		GJEAHN
C#CCn1c(=O)c(CN2CC=C(c3ccccc3)CC2)cc2ccc(Cl)cc21	ZINC000012150654	206245510	/nfs/dbraw/zinc/24/55/10/206245510.db2.gz	XJEWXWPFGIFTPN-UHFFFAOYSA-N	0	3	388.898	4.577	50	30		GJEAHN
OC1(CC#CCN2CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	ZINC000002272401	206249808	/nfs/dbraw/zinc/24/98/08/206249808.db2.gz	WSCZYPIZXWKJGE-QFIPXVFZSA-N	0	3	379.503	4.786	50	30		GJEAHN
Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCCN(C)C)cc1	ZINC000005454969	570597262	/nfs/dbraw/zinc/59/72/62/570597262.db2.gz	QQRBOAZAOPOGLZ-UHFFFAOYSA-N	0	3	397.526	4.540	50	30		GJEAHN
Cc1cccc(CC2S/C(=N/N=C/c3ccco3)N(c3ccccc3)C2=O)c1	ZINC000004712942	570397212	/nfs/dbraw/zinc/39/72/12/570397212.db2.gz	CTRZZOQXWBNCDT-ANTKNQIZSA-N	0	3	389.480	4.669	50	30		GJEAHN
CN(C)[C@@H](CNc1oc(-c2cccnc2)nc1C#N)c1ccc(C(C)(C)C)cc1	ZINC000035672479	570411881	/nfs/dbraw/zinc/41/18/81/570411881.db2.gz	NFMZGXURXRYRMV-FQEVSTJZSA-N	0	3	389.503	4.621	50	30		GJEAHN
CCCCCCCCCCCCN[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	ZINC000097952111	520009585	/nfs/dbraw/zinc/00/95/85/520009585.db2.gz	CTGVDGAJAUCSOP-NRFANRHFSA-N	0	3	388.552	4.838	50	30		GJEAHN
C[C@@H](c1ccc(-n2cncn2)cc1)N(C)Cc1ccc(-c2ccccc2C#N)cc1	ZINC000023627164	570328501	/nfs/dbraw/zinc/32/85/01/570328501.db2.gz	ZOJDKNNOPHVQBB-IBGZPJMESA-N	0	3	393.494	4.999	50	30		GJEAHN
Cc1cccc(CC2S/C(=N/N=C/c3ccco3)N(c3ccccc3)C2=O)c1	ZINC000004712943	570397093	/nfs/dbraw/zinc/39/70/93/570397093.db2.gz	CTRZZOQXWBNCDT-IQZBWDKASA-N	0	3	389.480	4.669	50	30		GJEAHN
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H]1C	ZINC000239274872	570428844	/nfs/dbraw/zinc/42/88/44/570428844.db2.gz	AUYAXWJFEBJXAN-BKGPBQDESA-N	0	3	390.354	5.958	50	30		GJEAHN
C[C@H](C(=O)Nc1ccccc1Cl)N1CCN(c2ccnc3ccccc32)CC1	ZINC000328593657	231046039	/nfs/dbraw/zinc/04/60/39/231046039.db2.gz	UETZCGVLTJTDDI-MRXNPFEDSA-N	0	3	394.906	4.687	50	30		GJEAHN
CCCCN(C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21	ZINC000004116445	520415368	/nfs/dbraw/zinc/41/53/68/520415368.db2.gz	GWEHFYMAEAZCBW-JXVRESAISA-N	0	3	390.527	4.630	50	30		GJEAHN
Cc1cc(C#N)ccc1-c1ccc(C(=O)N2CCCN(C3CCCC3)CC2)cc1	ZINC000584895695	570892759	/nfs/dbraw/zinc/89/27/59/570892759.db2.gz	PEKPXDRTXDWMIS-UHFFFAOYSA-N	0	3	387.527	4.624	50	30		GJEAHN
CN(CC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1)C1CCCCC1	ZINC000058120952	522533240	/nfs/dbraw/zinc/53/32/40/522533240.db2.gz	VFUZMLKTQQNMFU-QGZVFWFLSA-N	0	3	387.936	4.904	50	30		GJEAHN
C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H](C)[C@@]1(O)C#Cc1ccccc1	ZINC000239328913	570429377	/nfs/dbraw/zinc/42/93/77/570429377.db2.gz	JVERHSPATOGMGT-YWBOCLLSSA-N	0	3	381.519	5.127	50	30		GJEAHN
C#CCOc1ccc(CN[C@H](C)c2ccc(Br)cc2)cc1OCC	ZINC000039976530	570907909	/nfs/dbraw/zinc/90/79/09/570907909.db2.gz	UIBKECNEEJVULV-OAHLLOKOSA-N	0	3	388.305	4.711	50	30		GJEAHN
Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3cccs3)N3CCCC3)o2)cc1	ZINC000027990969	207333496	/nfs/dbraw/zinc/33/34/96/207333496.db2.gz	PPRGATJBAYTAAZ-SFHVURJKSA-N	0	3	378.501	4.832	50	30		GJEAHN
N#CC1C(=N)OC2=C(C(=O)CCC2)[C@H]1c1ccc2noc(-c3ccccc3)c2c1	ZINC000077099422	222272085	/nfs/dbraw/zinc/27/20/85/222272085.db2.gz	HNRVIAMNYBJJSE-JXFKEZNVSA-N	0	3	383.407	4.733	50	30		GJEAHN
C=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)CC1	ZINC000015062748	570246777	/nfs/dbraw/zinc/24/67/77/570246777.db2.gz	QOXLDWSWINSZGR-LJQANCHMSA-N	0	3	384.568	4.807	50	30		GJEAHN
C=CC[C@@H]1C=C(C)C[C@H](CC=C)N1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101160322	570281482	/nfs/dbraw/zinc/28/14/82/570281482.db2.gz	HEGHOPOVQNLTNF-RDBSUJKOSA-N	0	3	389.355	4.722	50	30		GJEAHN
CN(C)[C@H](CNc1oc(-c2cccnc2)nc1C#N)c1ccc(C(C)(C)C)cc1	ZINC000035672475	570411845	/nfs/dbraw/zinc/41/18/45/570411845.db2.gz	NFMZGXURXRYRMV-HXUWFJFHSA-N	0	3	389.503	4.621	50	30		GJEAHN
CCCCN(C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2cccs2)c2ccccc21	ZINC000169616036	570559007	/nfs/dbraw/zinc/55/90/07/570559007.db2.gz	SALBKFMJBBCCIC-YAINUAMHSA-N	0	3	396.556	4.692	50	30		GJEAHN
CCCCCCCCCOCn1c2ccccc2n(CCN(CC)CC)c1=N	ZINC000100518476	520030208	/nfs/dbraw/zinc/03/02/08/520030208.db2.gz	CHEZSPWXEBITAB-UHFFFAOYSA-N	0	3	388.600	4.989	50	30		GJEAHN
CCCCN(C)C[C@H](O)Cn1cc(/C=C\C(=O)c2cccs2)c2ccccc21	ZINC000096498766	520418177	/nfs/dbraw/zinc/41/81/77/520418177.db2.gz	SALBKFMJBBCCIC-JZHDPFOFSA-N	0	3	396.556	4.692	50	30		GJEAHN