smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([C@H](C)N[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1OC	ZINC000079306690	494434154	/nfs/dbraw/zinc/43/41/54/494434154.db2.gz	HIFGZPIJWRTGPB-LSDHHAIUSA-N	0	1	359.470	3.086	10	30		FGEEMN
COc1ccc([C@H](C)N[C@H]2CCN(c3sccc3C#N)C2=O)cc1OC	ZINC000176719638	495762800	/nfs/dbraw/zinc/76/28/00/495762800.db2.gz	PGGDLRDJBBAVEJ-WFASDCNBSA-N	0	1	371.462	3.093	10	30		FGEEMN
CN(C)[C@@H](Cc1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	ZINC000171606820	495945550	/nfs/dbraw/zinc/94/55/50/495945550.db2.gz	VGHYCXMIDPXZMB-IBGZPJMESA-N	0	1	374.406	3.346	10	30		FGEEMN
CCN(CC(=O)OC(C)(C)C)C1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000192240592	497045410	/nfs/dbraw/zinc/04/54/10/497045410.db2.gz	UCWIWHFWZORWNM-UHFFFAOYSA-N	0	1	372.513	3.203	10	30		FGEEMN
CCOc1cc(C=Nn2c(=S)[nH]nc2C(F)F)ccc1OC(F)F	ZINC000254401026	497347651	/nfs/dbraw/zinc/34/76/51/497347651.db2.gz	UKKHUBMOBSFHKN-UHFFFAOYSA-N	0	1	364.324	3.387	10	30		FGEEMN
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCC[C@@H]2CCCC[C@H]21	ZINC000245858216	497552321	/nfs/dbraw/zinc/55/23/21/497552321.db2.gz	PORIWCUHKWFHSP-QFBILLFUSA-N	0	1	363.465	3.337	10	30		FGEEMN
C#CCN1C(=O)S/C(=C\c2cc(Cl)cc(Br)c2O)C1=O	ZINC000096470666	700459328	/nfs/dbraw/zinc/45/93/28/700459328.db2.gz	LXXKMGFQJOTDEL-YHYXMXQVSA-N	0	1	372.627	3.478	10	30		FGEEMN
C=C(Br)CN1CCC(N(CC)CC(=O)OC(C)(C)C)CC1	ZINC000190360279	712812842	/nfs/dbraw/zinc/81/28/42/712812842.db2.gz	POPRBKOCHRZIAT-UHFFFAOYSA-N	0	1	361.324	3.023	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1OC	ZINC000079306696	494434241	/nfs/dbraw/zinc/43/42/41/494434241.db2.gz	HIFGZPIJWRTGPB-HUUCEWRRSA-N	0	1	359.470	3.086	10	30		FGEEMN
CCOCCN1CCN(C(=O)N[C@@H](CCC#N)c2ccccc2)C[C@@H]1CC	ZINC000160599180	496001100	/nfs/dbraw/zinc/00/11/00/496001100.db2.gz	AUBMKTALLMITIE-PMACEKPBSA-N	0	1	372.513	3.174	10	30		FGEEMN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000015919867	494372041	/nfs/dbraw/zinc/37/20/41/494372041.db2.gz	OHIGVPOTGMZMNB-QGZVFWFLSA-N	0	1	371.820	3.219	10	30		FGEEMN
CCc1nnc(N2CC[C@H](CNc3cccc(C)n3)C2)c(C#N)c1CC	ZINC000124115225	495236099	/nfs/dbraw/zinc/23/60/99/495236099.db2.gz	ZDTBSHPUOQVWFV-OAHLLOKOSA-N	0	1	350.470	3.115	10	30		FGEEMN
CC[C@@H](N[C@@H](C)C(=O)NC1(C#N)CCCCC1)c1cccc([N+](=O)[O-])c1	ZINC000178674747	496536639	/nfs/dbraw/zinc/53/66/39/496536639.db2.gz	YZMBFVQGWDZAIH-WMLDXEAASA-N	0	1	358.442	3.367	10	30		FGEEMN
C=CCc1cccc(C(C)C)c1NC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1	ZINC000191515173	496793791	/nfs/dbraw/zinc/79/37/91/496793791.db2.gz	ONYUBUIABXYDRU-DLBZAZTESA-N	0	1	359.514	3.457	10	30		FGEEMN
CCn1cnnc1[C@H]1CCCN(Cc2cc(C#N)ccc2Br)C1	ZINC000191780545	496887320	/nfs/dbraw/zinc/88/73/20/496887320.db2.gz	RVXOBLWXWVYASE-AWEZNQCLSA-N	0	1	374.286	3.312	10	30		FGEEMN
C=CCC[C@H](C(=O)N1CCO[C@@H](c2n[nH]c(CC)n2)C1)c1ccccc1	ZINC000189931108	497296590	/nfs/dbraw/zinc/29/65/90/497296590.db2.gz	LPMCLFJHIKQCBX-DLBZAZTESA-N	0	1	354.454	3.017	10	30		FGEEMN
CCOCCN1CCN(C(=O)N[C@H](CCC#N)c2ccccc2)C[C@H]1CC	ZINC000246279006	497682073	/nfs/dbraw/zinc/68/20/73/497682073.db2.gz	AUBMKTALLMITIE-WOJBJXKFSA-N	0	1	372.513	3.174	10	30		FGEEMN
CCN1CCN(c2cc(CNc3ccc(Cl)cc3C#N)ccn2)CC1	ZINC000301184237	497989813	/nfs/dbraw/zinc/98/98/13/497989813.db2.gz	IZZKWNSKQAOWKV-UHFFFAOYSA-N	0	1	355.873	3.361	10	30		FGEEMN
Cc1cc(NC[C@H](c2cnn(C)c2)N(C)C)n2c3ccccc3nc2c1C#N	ZINC000301278562	498035582	/nfs/dbraw/zinc/03/55/82/498035582.db2.gz	JQKJTLJLHWXLKH-LJQANCHMSA-N	0	1	373.464	3.116	10	30		FGEEMN
Cc1sc2ncnc(N=NCc3cc4c(cc3[N+](=O)[O-])OCO4)c2c1C	ZINC000006280188	204243932	/nfs/dbraw/zinc/24/39/32/204243932.db2.gz	WNZLWOXVWFVRLB-PTXOJBNSSA-N	0	1	371.378	3.391	10	30		FGEEMN
C=CCOc1ccc(CN2CCCN(Cc3cnn(C)c3)CC2)cc1Cl	ZINC000121542879	494796958	/nfs/dbraw/zinc/79/69/58/494796958.db2.gz	JXHVOVNFRUUWHG-UHFFFAOYSA-N	0	1	374.916	3.346	10	30		FGEEMN
N#CCSCCCN1CCN(Cc2nc(-c3ccccc3)co2)CC1	ZINC000173886440	495732593	/nfs/dbraw/zinc/73/25/93/495732593.db2.gz	FKMAKUAEWSQDTK-UHFFFAOYSA-N	0	1	356.495	3.106	10	30		FGEEMN
CCn1cnnc1[C@@H]1CCCN(Cc2ccc(C#N)cc2Br)C1	ZINC000181053293	496254114	/nfs/dbraw/zinc/25/41/14/496254114.db2.gz	GYIRVNHYRCEJTL-OAHLLOKOSA-N	0	1	374.286	3.312	10	30		FGEEMN
N#Cc1cc(C(F)(F)F)ccc1NC1CC([N@@H+](CC(=O)[O-])CC2CC2)C1	ZINC000263544219	497798706	/nfs/dbraw/zinc/79/87/06/497798706.db2.gz	FVUWRMPQIUQDGQ-UHFFFAOYSA-N	0	1	367.371	3.317	10	30		FGEEMN
CN(C)[C@H](CNc1cc(C#N)c2cc(Cl)ccc2n1)c1cnn(C)c1	ZINC000301265573	498029025	/nfs/dbraw/zinc/02/90/25/498029025.db2.gz	HOPBXSLRUOSPBE-QGZVFWFLSA-N	0	1	354.845	3.208	10	30		FGEEMN
N#Cc1c(=O)[nH]c(N2CCCCCC2)nc1-c1ccc(Br)o1	ZINC000223971744	713571092	/nfs/dbraw/zinc/57/10/92/713571092.db2.gz	UCKCTNMSAVIOJV-UHFFFAOYSA-N	0	1	363.215	3.044	10	30		FGEEMN
COc1ccc([C@H](C)N[C@H](C)C(=O)Nc2ccccc2C#N)cc1OC	ZINC000056182276	494466773	/nfs/dbraw/zinc/46/67/73/494466773.db2.gz	IAHKONMPLUYLLW-UONOGXRCSA-N	0	1	353.422	3.253	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@H](C)C(=O)Nc2ccccc2C#N)cc1OC	ZINC000056182277	494466873	/nfs/dbraw/zinc/46/68/73/494466873.db2.gz	IAHKONMPLUYLLW-ZIAGYGMSSA-N	0	1	353.422	3.253	10	30		FGEEMN
C=CCc1ccc(OC[C@@H](O)CN2CCCC[C@@H]2c2cn[nH]c2)c(OC)c1	ZINC000114484501	495383446	/nfs/dbraw/zinc/38/34/46/495383446.db2.gz	PWDPKBAQRJZZFB-RBUKOAKNSA-N	0	1	371.481	3.114	10	30		FGEEMN
C[C@@H](NCC(=O)Nc1cc(Cl)ccc1C#N)c1ccc2c(c1)OCCO2	ZINC000120622451	495419747	/nfs/dbraw/zinc/41/97/47/495419747.db2.gz	SHKXZKAFFKHJFL-GFCCVEGCSA-N	0	1	371.824	3.272	10	30		FGEEMN
C[C@H](C(=O)Nc1ccccc1C#N)N1CCC[C@@H]1C[C@@H](O)c1ccccc1	ZINC000247214182	496806723	/nfs/dbraw/zinc/80/67/23/496806723.db2.gz	CMPSMROYUXIZTD-OZOXKJRCSA-N	0	1	363.461	3.473	10	30		FGEEMN
CN(Cc1ccc(C#N)c(F)c1)C[C@@H](c1cccs1)N1CCOCC1	ZINC000192006871	496961401	/nfs/dbraw/zinc/96/14/01/496961401.db2.gz	DHMYXTIRVYSWJS-SFHVURJKSA-N	0	1	359.470	3.264	10	30		FGEEMN
Cc1ccncc1NC(=O)N(C)C[C@H]1CCc2nc(C(F)(F)F)cn2C1	ZINC000328638351	498884924	/nfs/dbraw/zinc/88/49/24/498884924.db2.gz	WHLXKHHRZKJVQU-GFCCVEGCSA-N	0	1	367.375	3.345	10	30		FGEEMN
Cc1ccncc1NC(=O)NC[C@H]1CCc2nc(C(F)(F)F)cn2C1	ZINC000328643352	498886926	/nfs/dbraw/zinc/88/69/26/498886926.db2.gz	YURLAJIGCZPUMF-LLVKDONJSA-N	0	1	353.348	3.194	10	30		FGEEMN
CCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1	ZINC000225407674	497061302	/nfs/dbraw/zinc/06/13/02/497061302.db2.gz	JQURGQMFLUBMJA-NWRYFCBHSA-N	0	1	354.477	3.264	10	30		FGEEMN
C=CCc1ccc(OC[C@@H](O)C[N@H+]2CCCC[C@H]2c2cn[nH]c2)c(OC)c1	ZINC000246396458	497719822	/nfs/dbraw/zinc/71/98/22/497719822.db2.gz	PWDPKBAQRJZZFB-OALUTQOASA-N	0	1	371.481	3.114	10	30		FGEEMN
C=CCc1ccc(OC[C@@H](O)CN2CCCC[C@H]2c2cn[nH]c2)c(OC)c1	ZINC000246396458	497719826	/nfs/dbraw/zinc/71/98/26/497719826.db2.gz	PWDPKBAQRJZZFB-OALUTQOASA-N	0	1	371.481	3.114	10	30		FGEEMN
CCN(C[C@H](C)C#N)C(=O)CN[C@@H](C)c1cccc(Br)c1	ZINC000182573583	705851227	/nfs/dbraw/zinc/85/12/27/705851227.db2.gz	QCBZHDKMFPRTEZ-OLZOCXBDSA-N	0	1	352.276	3.108	10	30		FGEEMN
Cc1ccc(C[NH+]2CCN(/N=C/c3ccccc3C(=O)[O-])CC2)c(C)c1	ZINC000002945164	204070191	/nfs/dbraw/zinc/07/01/91/204070191.db2.gz	JMSXDKAHNROUJY-HYARGMPZSA-N	0	1	351.450	3.153	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1OC	ZINC000056182374	494466612	/nfs/dbraw/zinc/46/66/12/494466612.db2.gz	WOFUDHMKQCVMDQ-KGLIPLIRSA-N	0	1	353.422	3.253	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1OC	ZINC000056182274	494466784	/nfs/dbraw/zinc/46/67/84/494466784.db2.gz	IAHKONMPLUYLLW-KGLIPLIRSA-N	0	1	353.422	3.253	10	30		FGEEMN
COc1ccc(C#N)cc1CN(C)C[C@H](c1cccs1)N1CCOCC1	ZINC000159965980	495851708	/nfs/dbraw/zinc/85/17/08/495851708.db2.gz	UYMMHEACVFNPLA-GOSISDBHSA-N	0	1	371.506	3.134	10	30		FGEEMN
Cc1ccc(N(CCC#N)C(=O)[C@H](C)N2CCC(c3cc[nH]n3)CC2)cc1	ZINC000195507797	496945270	/nfs/dbraw/zinc/94/52/70/496945270.db2.gz	UTCQKJVHIBXYJP-KRWDZBQOSA-N	0	1	365.481	3.233	10	30		FGEEMN
CCN(CC(=O)OC(C)(C)C)C1CCN(c2ccc(C#N)cc2F)CC1	ZINC000192241406	497044781	/nfs/dbraw/zinc/04/47/81/497044781.db2.gz	RRQMNBGPQZALID-UHFFFAOYSA-N	0	1	361.461	3.330	10	30		FGEEMN
C=CCNCC(=O)Nc1c(Br)cc(C)cc1Br	ZINC000005724705	493940821	/nfs/dbraw/zinc/94/08/21/493940821.db2.gz	MXFUXDIRNTZHMJ-UHFFFAOYSA-N	0	1	362.065	3.234	10	30		FGEEMN
C=CCc1ccc(OC[C@H](O)CN2CCC[C@@H](C(F)(F)F)C2)c(OC)c1	ZINC000248498514	497027004	/nfs/dbraw/zinc/02/70/04/497027004.db2.gz	OFPDIWVGPBPOMW-HZPDHXFCSA-N	0	1	373.415	3.438	10	30		FGEEMN
CCCCCCC[C@@H](C)CNC(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1	ZINC000175433512	705547422	/nfs/dbraw/zinc/54/74/22/705547422.db2.gz	OFJBYTKZIBBVPE-GDBMZVCRSA-N	0	1	351.495	3.193	10	30		FGEEMN
N#CCCN(CCC#N)c1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-]	ZINC000040618195	208258976	/nfs/dbraw/zinc/25/89/76/208258976.db2.gz	QXYDVWLPGCHAHI-UHFFFAOYSA-N	0	1	373.323	3.040	10	30		FGEEMN
CCOc1cc(C=Nn2c(CC)n[nH]c2=S)cc(Br)c1O	ZINC000045925844	208342337	/nfs/dbraw/zinc/34/23/37/208342337.db2.gz	ZKAITRNSDOUTFQ-CHHVJCJISA-N	0	1	371.260	3.252	10	30		FGEEMN
CC[C@H](N[C@H](C)C(=O)NC1(C#N)CCCCC1)c1cccc([N+](=O)[O-])c1	ZINC000090068777	494436235	/nfs/dbraw/zinc/43/62/35/494436235.db2.gz	YZMBFVQGWDZAIH-PBHICJAKSA-N	0	1	358.442	3.367	10	30		FGEEMN
C=CCC[C@H](NC(=O)N1CCN(C[C@H](C)O)[C@@H](CC)C1)c1ccccc1	ZINC000248493660	497026222	/nfs/dbraw/zinc/02/62/22/497026222.db2.gz	PKIKTDIWOMRZFO-IHPCNDPISA-N	0	1	359.514	3.181	10	30		FGEEMN
CCN(CC(=O)OC(C)(C)C)C1CCN(c2ccc(F)cc2C#N)CC1	ZINC000192241032	497045448	/nfs/dbraw/zinc/04/54/48/497045448.db2.gz	VSVPXMNGNLVNSN-UHFFFAOYSA-N	0	1	361.461	3.330	10	30		FGEEMN
COc1cc(C=CC(=O)C=C(O)C=C[C@@H]2CCC(=O)[C@H](OC)C2)ccc1O	ZINC000100037293	521925591	/nfs/dbraw/zinc/92/55/91/521925591.db2.gz	CRCHRNHFHJDFAA-BKGSXJPSSA-N	0	1	372.417	3.365	10	30		FGEEMN
COc1cc(C=CC(O)=CC(=O)C=C[C@@H]2CCC(=O)[C@H](OC)C2)ccc1O	ZINC000100037293	521925596	/nfs/dbraw/zinc/92/55/96/521925596.db2.gz	CRCHRNHFHJDFAA-BKGSXJPSSA-N	0	1	372.417	3.365	10	30		FGEEMN
FC(F)(F)Oc1ccc(C#CCN2CCCC[C@H]2c2nnc[nH]2)cc1	ZINC000182679734	495662317	/nfs/dbraw/zinc/66/23/17/495662317.db2.gz	IXVRYBRKKMEART-HNNXBMFYSA-N	0	1	350.344	3.282	10	30		FGEEMN
Cc1cccc(NC[C@@H]2CCN([C@@H](C)C(=O)Nc3ccccc3C#N)C2)n1	ZINC000171652418	495971738	/nfs/dbraw/zinc/97/17/38/495971738.db2.gz	ONBUXPZAPBZJKV-IRXDYDNUSA-N	0	1	363.465	3.023	10	30		FGEEMN
Cc1nc([NH+]=C([O-])NC[C@H]2CCc3nc(C(F)(F)F)cn3C2)oc1C	ZINC000328640157	526962220	/nfs/dbraw/zinc/96/22/20/526962220.db2.gz	XFOCCMRXFWKRIZ-SNVBAGLBSA-N	0	1	357.336	3.095	10	30		FGEEMN
CC[C@@H](N[C@H](C)C(=O)NC1(C#N)CCCCC1)c1cccc([N+](=O)[O-])c1	ZINC000178674764	496536457	/nfs/dbraw/zinc/53/64/57/496536457.db2.gz	YZMBFVQGWDZAIH-RHSMWYFYSA-N	0	1	358.442	3.367	10	30		FGEEMN
N#Cc1ccc(NC2CC([N@@H+](CC(=O)[O-])CC3CC3)C2)c(C(F)(F)F)c1	ZINC000263538122	497797788	/nfs/dbraw/zinc/79/77/88/497797788.db2.gz	ASWRGOSGJPIUID-UHFFFAOYSA-N	0	1	367.371	3.317	10	30		FGEEMN
N#Cc1ccc(NC2CC([N@@H+](CC(=O)[O-])CC3CC3)C2)cc1C(F)(F)F	ZINC000263540188	497798384	/nfs/dbraw/zinc/79/83/84/497798384.db2.gz	CECJCBSVTJLMKA-UHFFFAOYSA-N	0	1	367.371	3.317	10	30		FGEEMN
N#Cc1ccc(CN2CCCN(c3cc(F)ccc3[N+](=O)[O-])CC2)cc1	ZINC000302843139	498598848	/nfs/dbraw/zinc/59/88/48/498598848.db2.gz	DYUILBXJKSKVLH-UHFFFAOYSA-N	0	1	354.385	3.318	10	30		FGEEMN
C[C@@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1ccc(OC(F)(F)F)cc1	ZINC000182508732	705847020	/nfs/dbraw/zinc/84/70/20/705847020.db2.gz	PDEXDNNRXPLQIC-BDJLRTHQSA-N	0	1	355.360	3.044	10	30		FGEEMN
C=C(Br)CN1CCC[C@H](N(C)CC(=O)OC(C)(C)C)CC1	ZINC000190515865	712816495	/nfs/dbraw/zinc/81/64/95/712816495.db2.gz	ASWNHVFTFUUHHN-AWEZNQCLSA-N	0	1	361.324	3.023	10	30		FGEEMN
CCN1CCN(c2cc(CNc3ccc(C#N)c(Cl)c3)ccn2)CC1	ZINC000078613985	494330674	/nfs/dbraw/zinc/33/06/74/494330674.db2.gz	QPWBMWGIWOPXRO-UHFFFAOYSA-N	0	1	355.873	3.361	10	30		FGEEMN
C=CCOc1cccc(CNCc2n[nH]c(COc3ccccc3)n2)c1	ZINC000185766121	495717847	/nfs/dbraw/zinc/71/78/47/495717847.db2.gz	YDEFWOIJTWEPIJ-UHFFFAOYSA-N	0	1	350.422	3.238	10	30		FGEEMN
Cc1nc(CN2CCCN(Cc3ccc(O[C@@H](C)C#N)cc3)CC2)cs1	ZINC000157238675	496435509	/nfs/dbraw/zinc/43/55/09/496435509.db2.gz	ONDGRKIAWXOYSG-INIZCTEOSA-N	0	1	370.522	3.450	10	30		FGEEMN
C=CCC[C@H](NC(=O)N1CCN(C[C@@H](C)O)[C@@H](CC)C1)c1ccccc1	ZINC000182022752	496639784	/nfs/dbraw/zinc/63/97/84/496639784.db2.gz	PKIKTDIWOMRZFO-HOJAQTOUSA-N	0	1	359.514	3.181	10	30		FGEEMN
CCCCC(C#CCN(CCO)CCO)(c1ccccc1)c1ccccc1	ZINC000006427087	493963279	/nfs/dbraw/zinc/96/32/79/493963279.db2.gz	AEVJTCIYLRVSRO-UHFFFAOYSA-N	0	1	365.517	3.453	10	30		FGEEMN
C[C@H](NCC(=O)Nc1cc(Cl)ccc1C#N)c1ccc2c(c1)OCCO2	ZINC000120622266	495419872	/nfs/dbraw/zinc/41/98/72/495419872.db2.gz	SHKXZKAFFKHJFL-LBPRGKRZSA-N	0	1	371.824	3.272	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@@H]2CCN(c3sccc3C#N)C2=O)cc1OC	ZINC000176719623	495762144	/nfs/dbraw/zinc/76/21/44/495762144.db2.gz	PGGDLRDJBBAVEJ-IUODEOHRSA-N	0	1	371.462	3.093	10	30		FGEEMN
CC(N=N)[C@@]1(O)CC[C@@H]2[C@H]3C=CC4=CC(=NN)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000575732304	505993540	/nfs/dbraw/zinc/99/35/40/505993540.db2.gz	GUIUGRNHIOQLSU-DGGDGUMWSA-N	0	1	356.514	3.106	10	30		FGEEMN
COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C[C@H](O)C(C)(C)O2	ZINC000014557891	560102137	/nfs/dbraw/zinc/10/21/37/560102137.db2.gz	GUQGMEWOCKDLDE-YOCVDRLZSA-N	0	1	370.401	3.077	10	30	endogenous,in-man	FGEEMN
COc1ccc(C=CC(O)=CC(=O)C=Cc2cccc(O)c2OC)cc1O	ZINC000013827531	494296563	/nfs/dbraw/zinc/29/65/63/494296563.db2.gz	VZMSCIKIANDZNI-OAMUUVBCSA-N	0	1	368.385	3.370	10	30		FGEEMN
Cc1nc([C@H]2CN(Cc3ccc(-c4ccccc4C#N)cc3)CCO2)n[nH]1	ZINC000173680426	495646612	/nfs/dbraw/zinc/64/66/12/495646612.db2.gz	JDLYCOUIFWFSAU-HXUWFJFHSA-N	0	1	359.433	3.225	10	30		FGEEMN
C[C@H](NCCS(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)s1	ZINC000163148836	496473510	/nfs/dbraw/zinc/47/35/10/496473510.db2.gz	KKXAISZEFIJDBW-NSHDSACASA-N	0	1	354.884	3.398	10	30		FGEEMN
Cc1cccc(NC[C@@H]2CCN([C@H](C)C(=O)Nc3ccccc3C#N)C2)n1	ZINC000246145872	497637721	/nfs/dbraw/zinc/63/77/21/497637721.db2.gz	ONBUXPZAPBZJKV-SJORKVTESA-N	0	1	363.465	3.023	10	30		FGEEMN
N#Cc1cc(N2CCC[C@H](CN3CCOCC3)C2)nc2ccc(Cl)cc12	ZINC000301389283	498088660	/nfs/dbraw/zinc/08/86/60/498088660.db2.gz	FONUZZHJGXHVJN-OAHLLOKOSA-N	0	1	370.884	3.308	10	30		FGEEMN
N#Cc1nc(N2CCN(Cc3cccc4ccccc43)CC2)ccc1[N+](=O)[O-]	ZINC000302697931	498535815	/nfs/dbraw/zinc/53/58/15/498535815.db2.gz	FAKHNIWVWIDSAP-UHFFFAOYSA-N	0	1	373.416	3.337	10	30		FGEEMN
COc1ccc([C@@H](C)C(=O)NC2CC([N@H+](CC(=O)[O-])CC3CC3)C2)cc1	ZINC000328649332	525114775	/nfs/dbraw/zinc/11/47/75/525114775.db2.gz	UZCZTZIDCIFKRR-NVPAJSRCSA-N	0	1	360.454	3.083	10	30		FGEEMN
CC(C)[C@@](C)(C#N)NC(=O)CN[C@H](C)c1cccc(Br)c1	ZINC000182572443	705851296	/nfs/dbraw/zinc/85/12/96/705851296.db2.gz	CQBWSIXVNGCTHO-MLGOLLRUSA-N	0	1	352.276	3.154	10	30		FGEEMN
Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cn(C)nc1-c1ccc(C#N)cc1	ZINC000180239660	495920736	/nfs/dbraw/zinc/92/07/36/495920736.db2.gz	KDUAARGHZWFOCQ-FQEVSTJZSA-N	0	1	360.465	3.128	10	30		FGEEMN
COc1ccc([C@@H](C)NCC(=O)Nc2oc(C)c(C)c2C#N)cc1OC	ZINC000180862106	496175707	/nfs/dbraw/zinc/17/57/07/496175707.db2.gz	RUQHRSZFSOQWTA-GFCCVEGCSA-N	0	1	357.410	3.075	10	30		FGEEMN
C=CCC[C@H](NC(=O)N1CCN(C[C@H](C)O)[C@H](CC)C1)c1ccccc1	ZINC000248493662	497025826	/nfs/dbraw/zinc/02/58/26/497025826.db2.gz	PKIKTDIWOMRZFO-SXLOBPIMSA-N	0	1	359.514	3.181	10	30		FGEEMN
CN(Cc1ccc(C#N)s1)C[C@@H]1C[C@H](F)CN1Cc1nccs1	ZINC000328635038	498884139	/nfs/dbraw/zinc/88/41/39/498884139.db2.gz	NCKMECOWRWIQGI-STQMWFEESA-N	0	1	350.488	3.121	10	30		FGEEMN
NC1=C(c2nc3ccccc3s2)C(=O)CN1N=Cc1ccc(Cl)cc1	ZINC000039963126	208213019	/nfs/dbraw/zinc/21/30/19/208213019.db2.gz	ZPPCMEAQCMAHTH-ZVBGSRNCSA-N	0	1	368.849	3.496	10	30		FGEEMN
C[C@@H](N[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2	ZINC000046170765	494500524	/nfs/dbraw/zinc/50/05/24/494500524.db2.gz	RKLOSLKTCQNLFO-KGLIPLIRSA-N	0	1	351.406	3.007	10	30		FGEEMN
C=CCNC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)N(C)C)cc1	ZINC000106903872	495509230	/nfs/dbraw/zinc/50/92/30/495509230.db2.gz	KPAYZCUDBVDTBT-IBGZPJMESA-N	0	1	366.465	3.106	10	30		FGEEMN
CCc1nc([C@@H]2CN(c3cc(C#N)c4cc(Cl)ccc4n3)CCO2)n[nH]1	ZINC000301965423	498346857	/nfs/dbraw/zinc/34/68/57/498346857.db2.gz	USQPSIOBULJILE-HNNXBMFYSA-N	0	1	368.828	3.018	10	30		FGEEMN
COc1cc(C=CC(=O)C=C(O)C=C[C@@H]2CCC(=O)[C@H](OC)C2)ccc1O	ZINC000100037295	521976097	/nfs/dbraw/zinc/97/60/97/521976097.db2.gz	CRCHRNHFHJDFAA-CLDQYUFZSA-N	0	1	372.417	3.365	10	30		FGEEMN
COc1cc(C=CC(O)=CC(=O)C=C[C@@H]2CCC(=O)[C@H](OC)C2)ccc1O	ZINC000100037295	521976104	/nfs/dbraw/zinc/97/61/04/521976104.db2.gz	CRCHRNHFHJDFAA-CLDQYUFZSA-N	0	1	372.417	3.365	10	30		FGEEMN
C[C@H](NCCS(=O)(=O)c1cccc(C#N)c1)c1ccc(F)c(Cl)c1	ZINC000180725046	705754830	/nfs/dbraw/zinc/75/48/30/705754830.db2.gz	HPAIMGVWEMZEJZ-LBPRGKRZSA-N	0	1	366.845	3.475	10	30		FGEEMN
C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ncc(C)c(N(C)C)n1	ZINC000072430105	494172411	/nfs/dbraw/zinc/17/24/11/494172411.db2.gz	DFSUACIMHCNJSP-SFHVURJKSA-N	0	1	355.486	3.092	10	30		FGEEMN
C#CCN1CCC(C(=O)N2C[C@H](c3ccccc3Cl)OCC2(C)C)CC1	ZINC000110512475	494985359	/nfs/dbraw/zinc/98/53/59/494985359.db2.gz	XGQCRRCALNQHJS-LJQANCHMSA-N	0	1	374.912	3.364	10	30		FGEEMN
C#CCSCCN[C@@H](c1ccc(Br)cc1)c1cncnc1	ZINC000186281244	495926258	/nfs/dbraw/zinc/92/62/58/495926258.db2.gz	NFODVSFRUMHDMV-INIZCTEOSA-N	0	1	362.296	3.285	10	30		FGEEMN
Cc1oc(NC(=O)[C@H](C)N[C@H](C)c2ccc3c(c2)OCCO3)c(C#N)c1C	ZINC000181753403	496529669	/nfs/dbraw/zinc/52/96/69/496529669.db2.gz	JFWWXTYFRSDKGE-OLZOCXBDSA-N	0	1	369.421	3.217	10	30		FGEEMN
CN(C)C(=O)[C@H]1CCC[N@H+]1CCC(C#N)(c1ccccc1)c1ccccc1	ZINC000191415260	496755135	/nfs/dbraw/zinc/75/51/35/496755135.db2.gz	FWNQYZCOAJGILD-OAQYLSRUSA-N	0	1	361.489	3.439	10	30		FGEEMN
CN(C)C(=O)[C@H]1CCCN1CCC(C#N)(c1ccccc1)c1ccccc1	ZINC000191415260	496755137	/nfs/dbraw/zinc/75/51/37/496755137.db2.gz	FWNQYZCOAJGILD-OAQYLSRUSA-N	0	1	361.489	3.439	10	30		FGEEMN
C=CCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1	ZINC000225408120	497061467	/nfs/dbraw/zinc/06/14/67/497061467.db2.gz	ZPGRDXWGATYPAQ-NWRYFCBHSA-N	0	1	352.461	3.040	10	30		FGEEMN
CCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1	ZINC000225407717	497061651	/nfs/dbraw/zinc/06/16/51/497061651.db2.gz	JQURGQMFLUBMJA-OMJMQIJPSA-N	0	1	354.477	3.264	10	30		FGEEMN
Cc1cccc(NC[C@H]2CCN([C@H](C)C(=O)Nc3ccccc3C#N)C2)n1	ZINC000246145859	497637369	/nfs/dbraw/zinc/63/73/69/497637369.db2.gz	ONBUXPZAPBZJKV-IAGOWNOFSA-N	0	1	363.465	3.023	10	30		FGEEMN
Cc1cccc(NC(=O)N(C)C[C@H]2CCc3nc(C(F)(F)F)cn3C2)n1	ZINC000328643274	498886722	/nfs/dbraw/zinc/88/67/22/498886722.db2.gz	YRZCNIXGEDGDPO-GFCCVEGCSA-N	0	1	367.375	3.345	10	30		FGEEMN
C[C@H](N[C@@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N	ZINC000046170883	494500395	/nfs/dbraw/zinc/50/03/95/494500395.db2.gz	SXTWLZAYZGBOAV-KBPBESRZSA-N	0	1	351.406	3.007	10	30		FGEEMN
C=CCOc1ccc(CN2CCC(Nc3cccnn3)CC2)cc1OC	ZINC000120307066	495347684	/nfs/dbraw/zinc/34/76/84/495347684.db2.gz	ZCJLJTXEBSEAOS-UHFFFAOYSA-N	0	1	354.454	3.127	10	30		FGEEMN
C#CCN1CCC(C(=O)N2CCC[C@@H](c3nc(C(C)C)cs3)C2)CC1	ZINC000173956736	495764319	/nfs/dbraw/zinc/76/43/19/495764319.db2.gz	NAMBIEPTDKPNCU-QGZVFWFLSA-N	0	1	359.539	3.318	10	30		FGEEMN
COc1ccc([C@H](C)NCC(=O)N(CCC#N)c2ccccc2)cc1OC	ZINC000180871324	496179358	/nfs/dbraw/zinc/17/93/58/496179358.db2.gz	PGJCLADUTZFTLO-INIZCTEOSA-N	0	1	367.449	3.301	10	30		FGEEMN
CCn1cnnc1[C@@H]1CCCN(Cc2cc(C#N)ccc2Br)C1	ZINC000191780526	496886870	/nfs/dbraw/zinc/88/68/70/496886870.db2.gz	RVXOBLWXWVYASE-CQSZACIVSA-N	0	1	374.286	3.312	10	30		FGEEMN
C=CCN(Cc1cccs1)C(=O)[C@@H](C)N1CCC(c2ccnn2C)CC1	ZINC000195504610	496943053	/nfs/dbraw/zinc/94/30/53/496943053.db2.gz	WJKIGAPLOHJYKB-MRXNPFEDSA-N	0	1	372.538	3.264	10	30		FGEEMN
C=CCOc1ccc(CN2C[C@@H](C)[C@H](N3CCOCC3)C2)cc1Cl	ZINC000245689543	497503214	/nfs/dbraw/zinc/50/32/14/497503214.db2.gz	BELWSXXNQYTRPG-CRAIPNDOSA-N	0	1	350.890	3.057	10	30		FGEEMN
Cc1cc(NC[C@@H](c2cnn(C)c2)N(C)C)n2c3ccccc3nc2c1C#N	ZINC000301278559	498034880	/nfs/dbraw/zinc/03/48/80/498034880.db2.gz	JQKJTLJLHWXLKH-IBGZPJMESA-N	0	1	373.464	3.116	10	30		FGEEMN
CC(N=N)[C@@]1(O)CC[C@@H]2[C@@H]3C=CC4=CC(=NN)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000575732303	505993243	/nfs/dbraw/zinc/99/32/43/505993243.db2.gz	GUIUGRNHIOQLSU-BCRJPVCJSA-N	0	1	356.514	3.106	10	30		FGEEMN
C=C(Br)CN1CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC1	ZINC000190515841	712816323	/nfs/dbraw/zinc/81/63/23/712816323.db2.gz	ASWNHVFTFUUHHN-CQSZACIVSA-N	0	1	361.324	3.023	10	30		FGEEMN
C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1nccc(N(C)CC)n1	ZINC000072425228	210065913	/nfs/dbraw/zinc/06/59/13/210065913.db2.gz	WYCMFIAVJDHYOR-SFHVURJKSA-N	0	1	355.486	3.173	10	30		FGEEMN
C=CCc1cccc(C(C)C)c1NC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1	ZINC000249094894	497165699	/nfs/dbraw/zinc/16/56/99/497165699.db2.gz	ONYUBUIABXYDRU-IRXDYDNUSA-N	0	1	359.514	3.457	10	30		FGEEMN
N#Cc1ccc(C(F)(F)F)c(NC2CC([N@@H+](CC(=O)[O-])CC3CC3)C2)c1	ZINC000263541670	497798194	/nfs/dbraw/zinc/79/81/94/497798194.db2.gz	DEWSVTHJBYOHGM-UHFFFAOYSA-N	0	1	367.371	3.317	10	30		FGEEMN
CCc1nn(C)c(Cl)c1CN1CCN(CCCC(C)(C)C#N)CC1	ZINC000174850369	705523135	/nfs/dbraw/zinc/52/31/35/705523135.db2.gz	MWLOJEXMXFFZHL-UHFFFAOYSA-N	0	1	351.926	3.083	10	30		FGEEMN
O=C1c2ccc(-c3ccc(C=Nn4cnnc4)o3)cc2C(=O)[C@@H]2C=CCC=C12	ZINC000006258323	493956517	/nfs/dbraw/zinc/95/65/17/493956517.db2.gz	SFJMNAXVASQKLI-JTLLIMASSA-N	0	1	370.368	3.158	10	30		FGEEMN
C=CCNC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)N(C)C)cc1	ZINC000106903875	495508853	/nfs/dbraw/zinc/50/88/53/495508853.db2.gz	KPAYZCUDBVDTBT-LJQANCHMSA-N	0	1	366.465	3.106	10	30		FGEEMN
Cc1oc(NC(=O)[C@H](C)N[C@@H](C)c2ccc3c(c2)OCCO3)c(C#N)c1C	ZINC000181753368	496528964	/nfs/dbraw/zinc/52/89/64/496528964.db2.gz	JFWWXTYFRSDKGE-STQMWFEESA-N	0	1	369.421	3.217	10	30		FGEEMN
CN(C)[C@@H](CNc1cc(C#N)c2cc(Cl)ccc2n1)c1cnn(C)c1	ZINC000301265571	498028695	/nfs/dbraw/zinc/02/86/95/498028695.db2.gz	HOPBXSLRUOSPBE-KRWDZBQOSA-N	0	1	354.845	3.208	10	30		FGEEMN
CCN(C[C@@H](C)C#N)C(=O)CN[C@H](C)c1cccc(Br)c1	ZINC000182573597	705851194	/nfs/dbraw/zinc/85/11/94/705851194.db2.gz	QCBZHDKMFPRTEZ-QWHCGFSZSA-N	0	1	352.276	3.108	10	30		FGEEMN
C=CCc1cc(CN2CCC(N(C)c3cccnn3)CC2)cc(OC)c1O	ZINC000093272519	494854723	/nfs/dbraw/zinc/85/47/23/494854723.db2.gz	UPPCJTJBCPELSH-UHFFFAOYSA-N	0	1	368.481	3.020	10	30		FGEEMN
CN(Cc1ccc(C#N)c(F)c1)C[C@H](c1cccs1)N1CCOCC1	ZINC000192006878	496961563	/nfs/dbraw/zinc/96/15/63/496961563.db2.gz	DHMYXTIRVYSWJS-GOSISDBHSA-N	0	1	359.470	3.264	10	30		FGEEMN
CCN(CC(=O)OC(C)(C)C)C1CCN(Cc2cc(C#N)cs2)CC1	ZINC000190830408	497615984	/nfs/dbraw/zinc/61/59/84/497615984.db2.gz	UGDQKIGDYKXOJJ-UHFFFAOYSA-N	0	1	363.527	3.248	10	30		FGEEMN
Cc1cc(C)c2ncc(C#N)c(N3CCC[C@@H]([N@@H+](C)CC(=O)[O-])CC3)c2c1	ZINC000263538173	497797588	/nfs/dbraw/zinc/79/75/88/497797588.db2.gz	AVIJWQGRYIRZDU-QGZVFWFLSA-N	0	1	366.465	3.099	10	30		FGEEMN
N#Cc1cc(N2CCC[C@@H](CN3CCOCC3)C2)nc2ccc(Cl)cc12	ZINC000301389282	498088103	/nfs/dbraw/zinc/08/81/03/498088103.db2.gz	FONUZZHJGXHVJN-HNNXBMFYSA-N	0	1	370.884	3.308	10	30		FGEEMN
Cc1cccc2c(N3CCN(Cc4ccc(C#N)cc4)C(=O)C3)ccnc12	ZINC000301696078	498228791	/nfs/dbraw/zinc/22/87/91/498228791.db2.gz	YWCNJQJFSJQQJA-UHFFFAOYSA-N	0	1	356.429	3.264	10	30		FGEEMN
C=CCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1	ZINC000225408155	497061641	/nfs/dbraw/zinc/06/16/41/497061641.db2.gz	ZPGRDXWGATYPAQ-OMJMQIJPSA-N	0	1	352.461	3.040	10	30		FGEEMN
C=CCc1ccc(OC[C@H](O)CN2CCC[C@H](C(F)(F)F)C2)c(OC)c1	ZINC000192924454	497247730	/nfs/dbraw/zinc/24/77/30/497247730.db2.gz	OFPDIWVGPBPOMW-JKSUJKDBSA-N	0	1	373.415	3.438	10	30		FGEEMN
CN(C[C@H]1CCc2nc(C(F)(F)F)cn2C1)C(=O)Nc1ccccn1	ZINC000328626938	498882446	/nfs/dbraw/zinc/88/24/46/498882446.db2.gz	MFOWZLZYVZGPPS-LLVKDONJSA-N	0	1	353.348	3.037	10	30		FGEEMN
C[C@H](NCCS(=O)(=O)c1ccc(C#N)cc1)c1ccc(F)c(Cl)c1	ZINC000180724110	705754869	/nfs/dbraw/zinc/75/48/69/705754869.db2.gz	XFVHWAXDIVTBMU-LBPRGKRZSA-N	0	1	366.845	3.475	10	30		FGEEMN
CCN(C[C@H](C)C#N)C(=O)CN[C@H](C)c1ccc(OC(F)(F)F)cc1	ZINC000182511747	705847315	/nfs/dbraw/zinc/84/73/15/705847315.db2.gz	QKCFTPLILLSLOG-CHWSQXEVSA-N	0	1	357.376	3.244	10	30		FGEEMN
COc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(OC)c2O)cc1	ZINC000050004748	493890754	/nfs/dbraw/zinc/89/07/54/493890754.db2.gz	LWDZORXBJGJVBW-ZDLGFXPLSA-N	0	1	356.407	3.213	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1OC	ZINC000079306687	494434129	/nfs/dbraw/zinc/43/41/29/494434129.db2.gz	HIFGZPIJWRTGPB-CABCVRRESA-N	0	1	359.470	3.086	10	30		FGEEMN
C=CCC[C@@H](NC(=O)N1CCO[C@@H](c2n[nH]c(CC)n2)C1)c1ccccc1	ZINC000130989192	495476829	/nfs/dbraw/zinc/47/68/29/495476829.db2.gz	AKJVRVQRTKOEDT-IAGOWNOFSA-N	0	1	369.469	3.158	10	30		FGEEMN
COc1ccc([C@@H](C)NCC(=O)N(CCC#N)c2ccccc2)cc1OC	ZINC000180871338	496179711	/nfs/dbraw/zinc/17/97/11/496179711.db2.gz	PGJCLADUTZFTLO-MRXNPFEDSA-N	0	1	367.449	3.301	10	30		FGEEMN
Cc1cc(N2CCN(Cc3ccc(C#N)cc3)C(=O)C2)c2cc(F)ccc2n1	ZINC000301639107	498200823	/nfs/dbraw/zinc/20/08/23/498200823.db2.gz	AXUBTCTYMNNXEZ-UHFFFAOYSA-N	0	1	374.419	3.403	10	30		FGEEMN
CN(C[C@@H]1CCc2nc(C(F)(F)F)cn2C1)C(=O)Nc1ccccn1	ZINC000328626939	498881313	/nfs/dbraw/zinc/88/13/13/498881313.db2.gz	MFOWZLZYVZGPPS-NSHDSACASA-N	0	1	353.348	3.037	10	30		FGEEMN
COC(=O)C1=C(O)CC[C@@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1	ZINC000013907527	494298086	/nfs/dbraw/zinc/29/80/86/494298086.db2.gz	GAKHLYZUAVGFIR-IIBYNOLFSA-N	0	1	371.433	3.320	10	30		FGEEMN
C=CCN(Cc1cccs1)C(=O)[C@H](C)N1CCC(Cn2cccn2)CC1	ZINC000106183381	495426479	/nfs/dbraw/zinc/42/64/79/495426479.db2.gz	IATRDJMWYUTSNJ-KRWDZBQOSA-N	0	1	372.538	3.260	10	30		FGEEMN
C[C@H](C(=O)Nc1ccccc1C#N)N1CCC[C@H]1C[C@@H](O)c1ccccc1	ZINC000247214166	496806631	/nfs/dbraw/zinc/80/66/31/496806631.db2.gz	CMPSMROYUXIZTD-LKUPVBHCSA-N	0	1	363.461	3.473	10	30		FGEEMN
CC[N@@H+](CC(=O)[O-])C1CCN(c2c(C#N)cnc3c(C)cc(C)cc32)CC1	ZINC000263548471	497799184	/nfs/dbraw/zinc/79/91/84/497799184.db2.gz	IWIBCOPDEBULBT-UHFFFAOYSA-N	0	1	366.465	3.099	10	30		FGEEMN
Cc1ccncc1NC(=O)N(C)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	ZINC000328638353	498885692	/nfs/dbraw/zinc/88/56/92/498885692.db2.gz	WHLXKHHRZKJVQU-LBPRGKRZSA-N	0	1	367.375	3.345	10	30		FGEEMN
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1	ZINC000036216688	522738121	/nfs/dbraw/zinc/73/81/21/522738121.db2.gz	POFLPPAPIQKZSF-RELWKKBWSA-N	0	1	358.873	3.298	10	30		FGEEMN
C[C@@H](NCCS(=O)(=O)c1cccc(C#N)c1)c1ccc(F)c(Cl)c1	ZINC000180725065	705754666	/nfs/dbraw/zinc/75/46/66/705754666.db2.gz	HPAIMGVWEMZEJZ-GFCCVEGCSA-N	0	1	366.845	3.475	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)cc1OC	ZINC000172185333	496200111	/nfs/dbraw/zinc/20/01/11/496200111.db2.gz	OAVUGCBUTSOZJC-KDOFPFPSSA-N	0	1	365.433	3.032	10	30		FGEEMN
N#Cc1ccc(CN2CCC(Cn3cccn3)CC2)c(Br)c1	ZINC000181100359	496270216	/nfs/dbraw/zinc/27/02/16/496270216.db2.gz	SCTOGATZGGODBA-UHFFFAOYSA-N	0	1	359.271	3.429	10	30		FGEEMN
COc1ccc(CN2CCC[C@H]2c2cnn(C)c2)cc1OCCCC#N	ZINC000131947046	494782766	/nfs/dbraw/zinc/78/27/66/494782766.db2.gz	WWMQOVLIZORYPM-SFHVURJKSA-N	0	1	354.454	3.448	10	30		FGEEMN
C#CCN1CCC(C(=O)N2C[C@@H](c3ccccc3Cl)OCC2(C)C)CC1	ZINC000110512472	494985435	/nfs/dbraw/zinc/98/54/35/494985435.db2.gz	XGQCRRCALNQHJS-IBGZPJMESA-N	0	1	374.912	3.364	10	30		FGEEMN
COc1cc(C#N)ccc1CN(C)C[C@H](c1cccs1)N1CCOCC1	ZINC000120877081	495476572	/nfs/dbraw/zinc/47/65/72/495476572.db2.gz	IQFSNQXSKJDOJG-GOSISDBHSA-N	0	1	371.506	3.134	10	30		FGEEMN
Cc1cccc(NC[C@H]2CCN([C@@H](C)C(=O)Nc3ccccc3C#N)C2)n1	ZINC000171652422	495971608	/nfs/dbraw/zinc/97/16/08/495971608.db2.gz	ONBUXPZAPBZJKV-DLBZAZTESA-N	0	1	363.465	3.023	10	30		FGEEMN
C#CCCOc1ccc(CN[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1	ZINC000172112596	496170001	/nfs/dbraw/zinc/17/00/01/496170001.db2.gz	GILLEXDLYQYJAT-MRXNPFEDSA-N	0	1	357.475	3.343	10	30		FGEEMN
Cc1c(Cl)cnc(NC[C@@H]2CCCN(C)[C@H]2c2cncn2C)c1C#N	ZINC000886039188	739210948	/nfs/dbraw/zinc/21/09/48/739210948.db2.gz	PEJLKWOKGNVCOI-SUMWQHHRSA-N	0	1	358.877	3.144	10	30		FGEEMN
C=CCC[C@@H](O)CN(CCOC)Cc1cccn1Cc1ccc(F)cc1	ZINC000035840525	494081926	/nfs/dbraw/zinc/08/19/26/494081926.db2.gz	APMWCPNVPQPZQN-OAQYLSRUSA-N	0	1	360.473	3.451	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)cc1OC	ZINC000172185324	496200039	/nfs/dbraw/zinc/20/00/39/496200039.db2.gz	OAVUGCBUTSOZJC-RDTXWAMCSA-N	0	1	365.433	3.032	10	30		FGEEMN
C=CCc1cccc(C(C)C)c1NC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1	ZINC000249094898	497165128	/nfs/dbraw/zinc/16/51/28/497165128.db2.gz	ONYUBUIABXYDRU-SJORKVTESA-N	0	1	359.514	3.457	10	30		FGEEMN
C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(c2c(C#N)cnc3ccc(Cl)cc32)CC1	ZINC000263545343	497798519	/nfs/dbraw/zinc/79/85/19/497798519.db2.gz	GMYCZZOSGMIAPR-OAHLLOKOSA-N	0	1	372.856	3.135	10	30		FGEEMN
N#Cc1cnc(Nc2ncnc3[nH]c(-c4c(F)cccc4Cl)nc32)cn1	ZINC000098178690	222229929	/nfs/dbraw/zinc/22/99/29/222229929.db2.gz	SDUURQCAIONEIM-UHFFFAOYSA-N	0	1	366.747	3.218	10	30		FGEEMN
COC(=O)N[C@@H](C(=O)Nc1nc(-c2ccccc2Cl)n[nH]1)C(C)C	ZINC000078790611	494361467	/nfs/dbraw/zinc/36/14/67/494361467.db2.gz	GEMXBDKJGXEGEG-LLVKDONJSA-N	0	1	351.794	3.094	10	30		FGEEMN
C=CCN(Cc1cccs1)C(=O)[C@@H](C)N1CCC(Cn2cccn2)CC1	ZINC000106183383	495426424	/nfs/dbraw/zinc/42/64/24/495426424.db2.gz	IATRDJMWYUTSNJ-QGZVFWFLSA-N	0	1	372.538	3.260	10	30		FGEEMN
COc1ccc([C@H](C)N[C@@H]2CCN(c3sccc3C#N)C2=O)cc1OC	ZINC000176719607	495762404	/nfs/dbraw/zinc/76/24/04/495762404.db2.gz	PGGDLRDJBBAVEJ-SWLSCSKDSA-N	0	1	371.462	3.093	10	30		FGEEMN
Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cn(C)nc1-c1ccc(C#N)cc1	ZINC000180239675	495920555	/nfs/dbraw/zinc/92/05/55/495920555.db2.gz	KDUAARGHZWFOCQ-HXUWFJFHSA-N	0	1	360.465	3.128	10	30		FGEEMN
CC[N@H+]1CCC[C@H]1CN(C)CC(=O)c1cn(CCC#N)c2ccccc12	ZINC000177695065	496162841	/nfs/dbraw/zinc/16/28/41/496162841.db2.gz	BIWPTYNEJUAPKS-KRWDZBQOSA-N	0	1	352.482	3.154	10	30		FGEEMN
C=CCOc1ccc(CN2C[C@H](C)[C@H](N3CCOCC3)C2)cc1Cl	ZINC000245689548	497503147	/nfs/dbraw/zinc/50/31/47/497503147.db2.gz	BELWSXXNQYTRPG-MAUKXSAKSA-N	0	1	350.890	3.057	10	30		FGEEMN
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@H]2CO1	ZINC000033985453	523821506	/nfs/dbraw/zinc/82/15/06/523821506.db2.gz	GJRRBURMULHWIH-WPHCLLNESA-N	0	1	352.858	3.253	10	30		FGEEMN
N#Cc1c2c(sc1NC(=O)CCN1CCCC[C@@H]1c1cn[nH]c1)CCC2	ZINC000114203050	495353455	/nfs/dbraw/zinc/35/34/55/495353455.db2.gz	VGKZSKCJWQLWCW-MRXNPFEDSA-N	0	1	369.494	3.387	10	30		FGEEMN
Cc1ccnc([NH+]=C([O-])N(C)C[C@@H]2CCc3nc(C(F)(F)F)cn3C2)c1	ZINC000328617389	498876146	/nfs/dbraw/zinc/87/61/46/498876146.db2.gz	CQQKCUOESOQFPV-LBPRGKRZSA-N	0	1	367.375	3.345	10	30		FGEEMN
COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(OC)c1	ZINC000015274488	220150807	/nfs/dbraw/zinc/15/08/07/220150807.db2.gz	BEDDITQSLNWAOP-VOTSOKGWSA-N	0	1	374.389	3.331	10	30	biogenic,in-vitro	FGEEMN
CC(=O)C(=C(C)[O-])[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2	ZINC000006820540	493981718	/nfs/dbraw/zinc/98/17/18/493981718.db2.gz	VUMDPGIVEUSNQL-UHFFFAOYSA-N	0	1	352.241	3.415	10	30		FGEEMN
FC(F)(F)Oc1ccc(C#CCN2CCCC[C@@H]2c2nnc[nH]2)cc1	ZINC000182679716	495662276	/nfs/dbraw/zinc/66/22/76/495662276.db2.gz	IXVRYBRKKMEART-OAHLLOKOSA-N	0	1	350.344	3.282	10	30		FGEEMN
C=CCC[C@@H](C(=O)N1CCO[C@@H](c2n[nH]c(CC)n2)C1)c1ccccc1	ZINC000189931146	497296565	/nfs/dbraw/zinc/29/65/65/497296565.db2.gz	LPMCLFJHIKQCBX-IAGOWNOFSA-N	0	1	354.454	3.017	10	30		FGEEMN
C=CCCC[C@@]([NH3+])(C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000575444421	505976792	/nfs/dbraw/zinc/97/67/92/505976792.db2.gz	RCPTZMDYRRDANQ-JOCHJYFZSA-N	0	1	365.429	3.481	10	30		FGEEMN
C[C@@H](NCC(=O)N(CCC#N)c1ccccc1)c1ccc2c(c1)OCCO2	ZINC000121412441	494744073	/nfs/dbraw/zinc/74/40/73/494744073.db2.gz	QEEIUAUKYCWJTA-MRXNPFEDSA-N	0	1	365.433	3.055	10	30		FGEEMN
Cc1nc([C@@H]2CN(Cc3ccc(-c4ccccc4C#N)cc3)CCO2)n[nH]1	ZINC000173680413	495646182	/nfs/dbraw/zinc/64/61/82/495646182.db2.gz	JDLYCOUIFWFSAU-FQEVSTJZSA-N	0	1	359.433	3.225	10	30		FGEEMN
C=CCN(Cc1cccs1)C(=O)[C@H](C)N1CCC(c2ccnn2C)CC1	ZINC000195504609	496943101	/nfs/dbraw/zinc/94/31/01/496943101.db2.gz	WJKIGAPLOHJYKB-INIZCTEOSA-N	0	1	372.538	3.264	10	30		FGEEMN
Cc1ccc(N(CCC#N)C(=O)[C@@H](C)N2CCC(c3cc[nH]n3)CC2)cc1	ZINC000195507795	496944186	/nfs/dbraw/zinc/94/41/86/496944186.db2.gz	UTCQKJVHIBXYJP-QGZVFWFLSA-N	0	1	365.481	3.233	10	30		FGEEMN
COc1ccccc1[C@H]1c2c(C#N)cn(C(C)(C)C)c2N=C2COC(=O)C21	ZINC000584661442	507438024	/nfs/dbraw/zinc/43/80/24/507438024.db2.gz	BRBFALQNPRXZPZ-KRWDZBQOSA-N	0	1	363.417	3.492	10	30		FGEEMN
COc1ccccc1[C@H]1c2c(C#N)cn(C(C)(C)C)c2NC2=C1C(=O)OC2	ZINC000584661442	507438026	/nfs/dbraw/zinc/43/80/26/507438026.db2.gz	BRBFALQNPRXZPZ-KRWDZBQOSA-N	0	1	363.417	3.492	10	30		FGEEMN
C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ncc(C)c(N(C)C)n1	ZINC000072430107	494172511	/nfs/dbraw/zinc/17/25/11/494172511.db2.gz	DFSUACIMHCNJSP-GOSISDBHSA-N	0	1	355.486	3.092	10	30		FGEEMN
CCc1nnc(N2CC[C@@H](CNc3cccc(C)n3)C2)c(C#N)c1CC	ZINC000124115444	495236017	/nfs/dbraw/zinc/23/60/17/495236017.db2.gz	ZDTBSHPUOQVWFV-HNNXBMFYSA-N	0	1	350.470	3.115	10	30		FGEEMN
Cc1sc(NC(=O)CN[C@@H](C)c2ccc3c(c2)OCCO3)c(C#N)c1C	ZINC000176483619	495667663	/nfs/dbraw/zinc/66/76/63/495667663.db2.gz	LLPJGIOQKFUAMC-LBPRGKRZSA-N	0	1	371.462	3.297	10	30		FGEEMN
CN(C)[C@H](Cc1ccccc1)C(=O)NCCSCc1ccccc1C#N	ZINC000171605739	495946188	/nfs/dbraw/zinc/94/61/88/495946188.db2.gz	YMMABPYOSNNFMT-HXUWFJFHSA-N	0	1	367.518	3.081	10	30		FGEEMN
Cc1c(C#N)c(NC2CC([N@H+](CC(=O)[O-])CC3CC3)C2)nc2ccccc12	ZINC000263543513	497798138	/nfs/dbraw/zinc/79/81/38/497798138.db2.gz	FHKVPTKINTVFCR-UHFFFAOYSA-N	0	1	364.449	3.154	10	30		FGEEMN
O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1	ZINC000102912077	526955128	/nfs/dbraw/zinc/95/51/28/526955128.db2.gz	ALWLPLQIMQWIFL-LAFOYAEKSA-N	0	1	371.396	3.099	10	30		FGEEMN
C=CCC[C@@H](NC(=O)N1CCO[C@H](c2n[nH]c(CC)n2)C1)c1ccccc1	ZINC000130989000	495476574	/nfs/dbraw/zinc/47/65/74/495476574.db2.gz	AKJVRVQRTKOEDT-SJORKVTESA-N	0	1	369.469	3.158	10	30		FGEEMN
COc1ccc([C@H](C)N[C@@H](C)C(=O)Nc2oc(C)c(C)c2C#N)cc1OC	ZINC000180887397	496187465	/nfs/dbraw/zinc/18/74/65/496187465.db2.gz	CEUHIUXLNFIZIP-STQMWFEESA-N	0	1	371.437	3.463	10	30		FGEEMN
CCc1nc(SCc2cccc(C(=O)OC(C)C)c2)[nH]c(=O)c1C#N	ZINC000071405349	695957711	/nfs/dbraw/zinc/95/77/11/695957711.db2.gz	OJDPMRIPROZLRG-UHFFFAOYSA-N	0	1	357.435	3.474	10	30		FGEEMN
CCc1nn(C)c(Cl)c1CN1CCN(CC(C)(C)CCC#N)CC1	ZINC000121702147	700678353	/nfs/dbraw/zinc/67/83/53/700678353.db2.gz	DOUXQMXCMMTFQB-UHFFFAOYSA-N	0	1	351.926	3.083	10	30		FGEEMN
CCN(C[C@@H](C)C#N)C(=O)CN[C@H](C)c1ccc(OC(F)(F)F)cc1	ZINC000182511729	705847278	/nfs/dbraw/zinc/84/72/78/705847278.db2.gz	QKCFTPLILLSLOG-QWHCGFSZSA-N	0	1	357.376	3.244	10	30		FGEEMN
CC(=O)N[C@]1(c2noc(C)n2)CCN(c2ccnc3cc(F)ccc32)C1	ZINC000328614005	498875325	/nfs/dbraw/zinc/87/53/25/498875325.db2.gz	UWDJTSHZILQVPI-GOSISDBHSA-N	0	1	355.373	3.147	10	30		FGEEMN
COc1ccccc1[C@@H]1c2c(C#N)cn(C(C)(C)C)c2N=C2COC(=O)C21	ZINC000584661443	507437688	/nfs/dbraw/zinc/43/76/88/507437688.db2.gz	BRBFALQNPRXZPZ-QGZVFWFLSA-N	0	1	363.417	3.492	10	30		FGEEMN
COc1ccccc1[C@@H]1c2c(C#N)cn(C(C)(C)C)c2NC2=C1C(=O)OC2	ZINC000584661443	507437694	/nfs/dbraw/zinc/43/76/94/507437694.db2.gz	BRBFALQNPRXZPZ-QGZVFWFLSA-N	0	1	363.417	3.492	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1OC	ZINC000056182378	494466650	/nfs/dbraw/zinc/46/66/50/494466650.db2.gz	WOFUDHMKQCVMDQ-ZIAGYGMSSA-N	0	1	353.422	3.253	10	30		FGEEMN
C[C@@H](N[C@@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(C#N)c1	ZINC000046170767	494500833	/nfs/dbraw/zinc/50/08/33/494500833.db2.gz	RKLOSLKTCQNLFO-UONOGXRCSA-N	0	1	351.406	3.007	10	30		FGEEMN
C=CCOc1cccc(NC(=O)N2CCN(CCOCC)[C@@H](CC)C2)c1	ZINC000119969493	495279565	/nfs/dbraw/zinc/27/95/65/495279565.db2.gz	KOHBMVQEYBQEEB-SFHVURJKSA-N	0	1	361.486	3.216	10	30		FGEEMN
COc1ccc([C@H](C)N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)cc1OC	ZINC000172185327	496199485	/nfs/dbraw/zinc/19/94/85/496199485.db2.gz	OAVUGCBUTSOZJC-KSSFIOAISA-N	0	1	365.433	3.032	10	30		FGEEMN
CC(=O)N[C@@]1(c2noc(C)n2)CCN(c2ccnc3cc(F)ccc32)C1	ZINC000328614006	498876019	/nfs/dbraw/zinc/87/60/19/498876019.db2.gz	UWDJTSHZILQVPI-SFHVURJKSA-N	0	1	355.373	3.147	10	30		FGEEMN
CN(C)[C@@H](Cc1ccccc1)C(=O)NCC#Cc1ccc(C(F)(F)F)cc1	ZINC000175009949	496206463	/nfs/dbraw/zinc/20/64/63/496206463.db2.gz	LSVRYBOXUIBJTD-IBGZPJMESA-N	0	1	374.406	3.346	10	30		FGEEMN
CC[N@@H+](CC(=O)[O-])C1CC(Nc2c(C#N)cnc3ccc(Cl)cc32)C1	ZINC000263539004	497797743	/nfs/dbraw/zinc/79/77/43/497797743.db2.gz	BJQLIAAMPODJJV-UHFFFAOYSA-N	0	1	358.829	3.109	10	30		FGEEMN
CN(C[C@@H]1CCc2nc(C(F)(F)F)cn2C1)C(=O)Nc1cccnc1	ZINC000328616425	498875135	/nfs/dbraw/zinc/87/51/35/498875135.db2.gz	BQQLGSYHAUJWMO-NSHDSACASA-N	0	1	353.348	3.037	10	30		FGEEMN
NC1=C(c2nc3ccccc3s2)C(=O)CN1N=Cc1ccccc1Cl	ZINC000039963127	205047546	/nfs/dbraw/zinc/04/75/46/205047546.db2.gz	OOBBSNFSXGADPL-ZVBGSRNCSA-N	0	1	368.849	3.496	10	30		FGEEMN
C[C@@H](N[C@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(C#N)c1	ZINC000046170769	494500643	/nfs/dbraw/zinc/50/06/43/494500643.db2.gz	RKLOSLKTCQNLFO-ZIAGYGMSSA-N	0	1	351.406	3.007	10	30		FGEEMN
N#Cc1c2c(sc1NC(=O)CCN1CCCC[C@H]1c1cn[nH]c1)CCC2	ZINC000114203048	495354259	/nfs/dbraw/zinc/35/42/59/495354259.db2.gz	VGKZSKCJWQLWCW-INIZCTEOSA-N	0	1	369.494	3.387	10	30		FGEEMN
COC(=O)C1=C(O)CC[C@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1	ZINC000013907526	494297868	/nfs/dbraw/zinc/29/78/68/494297868.db2.gz	GAKHLYZUAVGFIR-KKSFZXQISA-N	0	1	371.433	3.320	10	30		FGEEMN
COc1ccc([C@H](C)N[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1OC	ZINC000079306686	494434286	/nfs/dbraw/zinc/43/42/86/494434286.db2.gz	HIFGZPIJWRTGPB-GJZGRUSLSA-N	0	1	359.470	3.086	10	30		FGEEMN
CC[N@@H+](CC(=O)[O-])C1CC(Nc2c(C#N)cnc3c(C)cc(C)cc32)C1	ZINC000263566613	497800452	/nfs/dbraw/zinc/80/04/52/497800452.db2.gz	WSEQJRYXIDVUBG-UHFFFAOYSA-N	0	1	352.438	3.073	10	30		FGEEMN
COc1ccc(CN2CCC[C@@H]2c2cnn(C)c2)cc1OCCCC#N	ZINC000131947228	494782745	/nfs/dbraw/zinc/78/27/45/494782745.db2.gz	WWMQOVLIZORYPM-GOSISDBHSA-N	0	1	354.454	3.448	10	30		FGEEMN
C=CCOc1ccc(CN2CCCN(c3ccc(C)nn3)CC2)cc1OC	ZINC000093271935	494854141	/nfs/dbraw/zinc/85/41/41/494854141.db2.gz	KENXVJMFMBPPKU-UHFFFAOYSA-N	0	1	368.481	3.071	10	30		FGEEMN
Cc1nc(CN2CCCN(Cc3ccc(O[C@H](C)C#N)cc3)CC2)cs1	ZINC000245506679	497434540	/nfs/dbraw/zinc/43/45/40/497434540.db2.gz	ONDGRKIAWXOYSG-MRXNPFEDSA-N	0	1	370.522	3.450	10	30		FGEEMN
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCC[C@H]2CCCC[C@H]21	ZINC000245858219	497552334	/nfs/dbraw/zinc/55/23/34/497552334.db2.gz	PORIWCUHKWFHSP-VQIMIIECSA-N	0	1	363.465	3.337	10	30		FGEEMN
COc1ccc([C@H](C)C(=O)NC2CC([N@H+](CC(=O)[O-])CC3CC3)C2)cc1	ZINC000328649331	525287531	/nfs/dbraw/zinc/28/75/31/525287531.db2.gz	UZCZTZIDCIFKRR-IGEOTXOUSA-N	0	1	360.454	3.083	10	30		FGEEMN
C[C@@H](NCC(=O)N(CCC#N)CCC#N)c1ccc(Cl)c(Cl)c1	ZINC000126662080	494812967	/nfs/dbraw/zinc/81/29/67/494812967.db2.gz	YCGGCKNVGXHPIH-GFCCVEGCSA-N	0	1	353.253	3.300	10	30		FGEEMN
COc1ccc(C(=O)/C=C\c2cc(OC)c3c(c2OC)OCO3)c(O)c1	ZINC000096503748	495011768	/nfs/dbraw/zinc/01/17/68/495011768.db2.gz	ANBDXIBKBYJCPU-DAXSKMNVSA-N	0	1	358.346	3.043	10	30		FGEEMN
C#CCCOc1ccc(CN[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1	ZINC000172112594	496169230	/nfs/dbraw/zinc/16/92/30/496169230.db2.gz	GILLEXDLYQYJAT-INIZCTEOSA-N	0	1	357.475	3.343	10	30		FGEEMN
C[C@H](NCCS(=O)(=O)c1ccc(C#N)cc1)c1ccc(Cl)s1	ZINC000163148590	496473018	/nfs/dbraw/zinc/47/30/18/496473018.db2.gz	FIMUFPZFTHWXPY-NSHDSACASA-N	0	1	354.884	3.398	10	30		FGEEMN
C[N@@H+](CC(=O)[O-])[C@H]1CCCN(c2c(C#N)cnc3ccc(Cl)cc32)CC1	ZINC000263545340	497798812	/nfs/dbraw/zinc/79/88/12/497798812.db2.gz	GMYCZZOSGMIAPR-HNNXBMFYSA-N	0	1	372.856	3.135	10	30		FGEEMN
CCc1nc([C@H]2CN(c3cc(C#N)c4cc(Cl)ccc4n3)CCO2)n[nH]1	ZINC000301965424	498346718	/nfs/dbraw/zinc/34/67/18/498346718.db2.gz	USQPSIOBULJILE-OAHLLOKOSA-N	0	1	368.828	3.018	10	30		FGEEMN
C[C@@H](NCCS(=O)(=O)c1ccc(C#N)cc1)c1ccc(F)c(Cl)c1	ZINC000180724126	705754731	/nfs/dbraw/zinc/75/47/31/705754731.db2.gz	XFVHWAXDIVTBMU-GFCCVEGCSA-N	0	1	366.845	3.475	10	30		FGEEMN
CC(C)[C@@](C)(C#N)NC(=O)CN[C@@H](C)c1cccc(Br)c1	ZINC000182572403	705851204	/nfs/dbraw/zinc/85/12/04/705851204.db2.gz	CQBWSIXVNGCTHO-BLLLJJGKSA-N	0	1	352.276	3.154	10	30		FGEEMN
COc1ccc([C@H](C)N[C@H](C)C(=O)Nc2oc(C)c(C)c2C#N)cc1OC	ZINC000180887378	496186851	/nfs/dbraw/zinc/18/68/51/496186851.db2.gz	CEUHIUXLNFIZIP-QWHCGFSZSA-N	0	1	371.437	3.463	10	30		FGEEMN
C=CCC[C@H](C(=O)N1CCO[C@H](c2n[nH]c(CC)n2)C1)c1ccccc1	ZINC000189931088	497296554	/nfs/dbraw/zinc/29/65/54/497296554.db2.gz	LPMCLFJHIKQCBX-IRXDYDNUSA-N	0	1	354.454	3.017	10	30		FGEEMN
FC(F)c1n[nH]c(=S)n1N=Cc1c[nH]nc1-c1ccc(Cl)cc1	ZINC000254766176	497352001	/nfs/dbraw/zinc/35/20/01/497352001.db2.gz	ZGLIVANSTKPHQK-UHFFFAOYSA-N	0	1	354.773	3.430	10	30		FGEEMN
CCOCCN1CCN(CC#Cc2ccc(C(F)(F)F)cc2)C[C@H]1C	ZINC000246120384	497627595	/nfs/dbraw/zinc/62/75/95/497627595.db2.gz	DDUSRXCJTXFWDH-MRXNPFEDSA-N	0	1	354.416	3.100	10	30		FGEEMN
C[C@@H](NCC(=O)Nc1c(C#N)cnn1-c1ccccc1)c1cccs1	ZINC000182556192	705850054	/nfs/dbraw/zinc/85/00/54/705850054.db2.gz	UINRGLOQDMVKIX-CYBMUJFWSA-N	0	1	351.435	3.095	10	30		FGEEMN
C=CCC[C@H](NC(=O)N1CCO[C@H](c2n[nH]c(CC)n2)C1)c1ccccc1	ZINC000130988579	495476213	/nfs/dbraw/zinc/47/62/13/495476213.db2.gz	AKJVRVQRTKOEDT-IRXDYDNUSA-N	0	1	369.469	3.158	10	30		FGEEMN
CC[N@@H+](CC(=O)[O-])C1CCN(c2c(C#N)cnc3ccc(Cl)cc32)CC1	ZINC000263540704	497798152	/nfs/dbraw/zinc/79/81/52/497798152.db2.gz	CNSXHLALOLXTOU-UHFFFAOYSA-N	0	1	372.856	3.135	10	30		FGEEMN
Cc1ccnc([NH+]=C([O-])N(C)C[C@H]2CCc3nc(C(F)(F)F)cn3C2)c1	ZINC000328617388	498875557	/nfs/dbraw/zinc/87/55/57/498875557.db2.gz	CQQKCUOESOQFPV-GFCCVEGCSA-N	0	1	367.375	3.345	10	30		FGEEMN
CC(C)[C@](C)(C#N)NC(=O)CN[C@H](C)c1cccc(Br)c1	ZINC000182572459	705851347	/nfs/dbraw/zinc/85/13/47/705851347.db2.gz	CQBWSIXVNGCTHO-WBMJQRKESA-N	0	1	352.276	3.154	10	30		FGEEMN
O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1	ZINC000102912076	209243508	/nfs/dbraw/zinc/24/35/08/209243508.db2.gz	ALWLPLQIMQWIFL-HQMFNGAOSA-N	0	1	371.396	3.099	10	30		FGEEMN
CC(C)(C#N)CCCN1CCN(Cc2cnn(-c3ccccc3)c2)CC1	ZINC000174849986	496133471	/nfs/dbraw/zinc/13/34/71/496133471.db2.gz	RLUFTPMUMVUCTG-UHFFFAOYSA-N	0	1	351.498	3.320	10	30		FGEEMN
COc1ccc([C@H](C)NCC(=O)Nc2oc(C)c(C)c2C#N)cc1OC	ZINC000180862087	496176133	/nfs/dbraw/zinc/17/61/33/496176133.db2.gz	RUQHRSZFSOQWTA-LBPRGKRZSA-N	0	1	357.410	3.075	10	30		FGEEMN
COCOc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c(O)c1	ZINC000004277146	207011429	/nfs/dbraw/zinc/01/14/29/207011429.db2.gz	LNFDNKLJNRIIKO-XVNBXDOJSA-N	0	1	356.374	3.432	10	30		FGEEMN
COc1ccc([C@H](C)N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1OC	ZINC000056182272	494467126	/nfs/dbraw/zinc/46/71/26/494467126.db2.gz	IAHKONMPLUYLLW-KBPBESRZSA-N	0	1	353.422	3.253	10	30		FGEEMN
CC(=O)c1sc(NC(=O)c2cnc3cc(F)cc(F)c3c2O)nc1C	ZINC000032606767	208033281	/nfs/dbraw/zinc/03/32/81/208033281.db2.gz	OEAWGWUBMFFUOL-UHFFFAOYSA-N	0	1	363.345	3.410	10	30		FGEEMN
C[C@H](NCC(=O)N(CCC#N)c1ccccc1)c1ccc2c(c1)OCCO2	ZINC000121412299	494744142	/nfs/dbraw/zinc/74/41/42/494744142.db2.gz	QEEIUAUKYCWJTA-INIZCTEOSA-N	0	1	365.433	3.055	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@H](C)C(=O)Nc2oc(C)c(C)c2C#N)cc1OC	ZINC000180887417	496187063	/nfs/dbraw/zinc/18/70/63/496187063.db2.gz	CEUHIUXLNFIZIP-CHWSQXEVSA-N	0	1	371.437	3.463	10	30		FGEEMN
C[C@@H](NCCS(=O)(=O)c1ccc(C#N)cc1)c1ccc(Cl)s1	ZINC000163148700	496472811	/nfs/dbraw/zinc/47/28/11/496472811.db2.gz	FIMUFPZFTHWXPY-LLVKDONJSA-N	0	1	354.884	3.398	10	30		FGEEMN
CCN(CC(=O)OC(C)(C)C)C1CCN(Cc2ccc(C#N)s2)CC1	ZINC000190830646	497615624	/nfs/dbraw/zinc/61/56/24/497615624.db2.gz	MZAALHOPDYXYJK-UHFFFAOYSA-N	0	1	363.527	3.248	10	30		FGEEMN
Cc1ccncc1NC(=O)NC[C@@H]1CCc2nc(C(F)(F)F)cn2C1	ZINC000328643353	498886907	/nfs/dbraw/zinc/88/69/07/498886907.db2.gz	YURLAJIGCZPUMF-NSHDSACASA-N	0	1	353.348	3.194	10	30		FGEEMN
CCCC(NC)=C1C(=O)C[C@H](C[C@H](C)SCC)C(C(=O)OCC)=C1O	ZINC000198729213	713562510	/nfs/dbraw/zinc/56/25/10/713562510.db2.gz	GDYKIPWWXDATPK-GQGXMCDOSA-N	0	1	369.527	3.129	10	30		FGEEMN
FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccc(Br)cc1	ZINC000001170355	209385323	/nfs/dbraw/zinc/38/53/23/209385323.db2.gz	MITIYKJRGYHLCO-WCSRMQSCSA-N	0	1	351.151	3.230	10	30		FGEEMN
COCOc1ccc(C(=O)/C=C\c2ccc3c(c2)OCCCO3)c(O)c1	ZINC000033374039	208089314	/nfs/dbraw/zinc/08/93/14/208089314.db2.gz	LNFDNKLJNRIIKO-CLTKARDFSA-N	0	1	356.374	3.432	10	30		FGEEMN
C=C(C)COc1cccc(NC(=O)N2CCN(CCOC)[C@H](CC)C2)c1	ZINC000117453813	494921568	/nfs/dbraw/zinc/92/15/68/494921568.db2.gz	CZDORJWEUJOAOJ-GOSISDBHSA-N	0	1	361.486	3.216	10	30		FGEEMN
C=CCOc1cccc(NC(=O)N2CCN(CCOCC)[C@H](CC)C2)c1	ZINC000119969294	495279349	/nfs/dbraw/zinc/27/93/49/495279349.db2.gz	KOHBMVQEYBQEEB-GOSISDBHSA-N	0	1	361.486	3.216	10	30		FGEEMN
COc1ccc([C@H](C)NCC(=O)N(C)C2(C#N)CCCCC2)cc1OC	ZINC000180860750	496175025	/nfs/dbraw/zinc/17/50/25/496175025.db2.gz	ROIUCVVLRQCBEF-HNNXBMFYSA-N	0	1	359.470	3.039	10	30		FGEEMN
CC[C@@H](NCC(=O)Nc1oc(C)c(C)c1C#N)c1cccc([N+](=O)[O-])c1	ZINC000181542179	496438204	/nfs/dbraw/zinc/43/82/04/496438204.db2.gz	XLUHXQYCAWMJHT-MRXNPFEDSA-N	0	1	356.382	3.356	10	30		FGEEMN
CCN(C[C@@H](C)C#N)C(=O)CN[C@@H](C)c1cccc(Br)c1	ZINC000182573566	705851375	/nfs/dbraw/zinc/85/13/75/705851375.db2.gz	QCBZHDKMFPRTEZ-STQMWFEESA-N	0	1	352.276	3.108	10	30		FGEEMN
COCCOc1cc2[nH]cc(C#N)c(=O)c2cc1OCc1ccccc1	ZINC000095937935	209086969	/nfs/dbraw/zinc/08/69/69/209086969.db2.gz	MAQNPXCFCQSVOP-UHFFFAOYSA-N	0	1	350.374	3.004	10	30		FGEEMN
C=CCC[C@H](O)CN(CCOC)Cc1cccn1Cc1ccc(F)cc1	ZINC000035840527	494082447	/nfs/dbraw/zinc/08/24/47/494082447.db2.gz	APMWCPNVPQPZQN-NRFANRHFSA-N	0	1	360.473	3.451	10	30		FGEEMN
Cc1ccc([C@H](C)NC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1	ZINC000043723370	494315025	/nfs/dbraw/zinc/31/50/25/494315025.db2.gz	WPZSCBBJZWMBPX-KRWDZBQOSA-N	0	1	366.465	3.438	10	30		FGEEMN
CC(=O)N[C@@H]1CCCN(Cc2cccc(OCc3cccc(C#N)c3)c2)C1	ZINC000153910189	496621830	/nfs/dbraw/zinc/62/18/30/496621830.db2.gz	NSJJWYFCODKMNR-OAQYLSRUSA-N	0	1	363.461	3.238	10	30		FGEEMN
C[C@H](C(=O)Nc1ccccc1C#N)N1CCC[C@H]1C[C@H](O)c1ccccc1	ZINC000247214201	496806969	/nfs/dbraw/zinc/80/69/69/496806969.db2.gz	CMPSMROYUXIZTD-PBEJRMEISA-N	0	1	363.461	3.473	10	30		FGEEMN
CCN(CC(=O)OC(C)(C)C)C1CCN(c2cccc(F)c2C#N)CC1	ZINC000192241707	497045013	/nfs/dbraw/zinc/04/50/13/497045013.db2.gz	ILTIFWITYQMMDO-UHFFFAOYSA-N	0	1	361.461	3.330	10	30		FGEEMN
COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C[C@@H](O)C(C)(C)O2	ZINC000014557894	220126753	/nfs/dbraw/zinc/12/67/53/220126753.db2.gz	GUQGMEWOCKDLDE-AHKGRUIUSA-N	0	1	370.401	3.077	10	30	endogenous,in-man	FGEEMN
COc1ccc(C=CC(O)=CC(=O)C=Cc2cc(O)cc(O)c2)cc1O	ZINC000140118569	495488830	/nfs/dbraw/zinc/48/88/30/495488830.db2.gz	HSUFORGCUSHKFR-BUSIMMOISA-N	0	1	354.358	3.067	10	30		FGEEMN
C#CCOc1ccc(CN2CCCN(Cc3csc(C)n3)CC2)cc1	ZINC000157248407	705149036	/nfs/dbraw/zinc/14/90/36/705149036.db2.gz	SZSYELQBLSDYFK-UHFFFAOYSA-N	0	1	355.507	3.171	10	30		FGEEMN
O=[N+]([O-])c1cc2c(cc1CN=Nc1ncc(Cl)cc1Cl)OCO2	ZINC000006530403	493966843	/nfs/dbraw/zinc/96/68/43/493966843.db2.gz	MIGKQTDYNCISPG-HAVNEIBRSA-N	0	1	355.137	3.471	10	30		FGEEMN
C[C@@H](N[C@@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2	ZINC000046170885	494500460	/nfs/dbraw/zinc/50/04/60/494500460.db2.gz	SXTWLZAYZGBOAV-KGLIPLIRSA-N	0	1	351.406	3.007	10	30		FGEEMN
C#CCN1CCC(C(=O)N2CCC[C@H](c3nc(C(C)C)cs3)C2)CC1	ZINC000173956746	495764170	/nfs/dbraw/zinc/76/41/70/495764170.db2.gz	NAMBIEPTDKPNCU-KRWDZBQOSA-N	0	1	359.539	3.318	10	30		FGEEMN
Cc1ccc([NH+]=C([O-])N(C)C[C@H]2CCc3nc(C(F)(F)F)cn3C2)nc1	ZINC000328619902	498877378	/nfs/dbraw/zinc/87/73/78/498877378.db2.gz	GJPCKLAQJNZVOF-GFCCVEGCSA-N	0	1	367.375	3.345	10	30		FGEEMN
N#Cc1cncc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)c1	ZINC000394238443	499561313	/nfs/dbraw/zinc/56/13/13/499561313.db2.gz	LQKWELDQARMACB-UHFFFAOYSA-N	0	1	372.631	3.170	10	30		FGEEMN
CC(C)[C@](C)(C#N)NC(=O)CN[C@@H](C)c1cccc(Br)c1	ZINC000182572424	705851362	/nfs/dbraw/zinc/85/13/62/705851362.db2.gz	CQBWSIXVNGCTHO-LRDDRELGSA-N	0	1	352.276	3.154	10	30		FGEEMN
O=C([O-])[C@@H]1CCC[N@@H+](CCON=C(c2ccccc2)c2ccccc2)C1	ZINC000013800005	494296376	/nfs/dbraw/zinc/29/63/76/494296376.db2.gz	PIZTUXYVFZXAFQ-LJQANCHMSA-N	0	1	352.434	3.252	10	30		FGEEMN
COc1ccc(C#N)cc1CN(C)C[C@@H](c1cccs1)N1CCOCC1	ZINC000159965830	495852155	/nfs/dbraw/zinc/85/21/55/495852155.db2.gz	UYMMHEACVFNPLA-SFHVURJKSA-N	0	1	371.506	3.134	10	30		FGEEMN
CC[C@H](NCC(=O)Nc1oc(C)c(C)c1C#N)c1cccc([N+](=O)[O-])c1	ZINC000181542159	496438429	/nfs/dbraw/zinc/43/84/29/496438429.db2.gz	XLUHXQYCAWMJHT-INIZCTEOSA-N	0	1	356.382	3.356	10	30		FGEEMN
CC[N@@H+](CC(=O)[O-])C1CC(Nc2c(C#N)cnc3c(Cl)cc(C)cc32)C1	ZINC000263551752	497799119	/nfs/dbraw/zinc/79/91/19/497799119.db2.gz	LJIIPIZVDILMHO-UHFFFAOYSA-N	0	1	372.856	3.418	10	30		FGEEMN
CCCCCCC[C@@H](C)CNC(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1	ZINC000175433477	705547015	/nfs/dbraw/zinc/54/70/15/705547015.db2.gz	OFJBYTKZIBBVPE-ZBFHGGJFSA-N	0	1	351.495	3.193	10	30		FGEEMN
C[C@@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1ccc(OC(F)(F)F)cc1	ZINC000182508693	705847007	/nfs/dbraw/zinc/84/70/07/705847007.db2.gz	PDEXDNNRXPLQIC-BZNIZROVSA-N	0	1	355.360	3.044	10	30		FGEEMN
CN(C)[C@H](Cc1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	ZINC000171606824	495945909	/nfs/dbraw/zinc/94/59/09/495945909.db2.gz	VGHYCXMIDPXZMB-LJQANCHMSA-N	0	1	374.406	3.346	10	30		FGEEMN
C=CCc1cccc(C(C)C)c1NC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1	ZINC000191515158	496793933	/nfs/dbraw/zinc/79/39/33/496793933.db2.gz	ONYUBUIABXYDRU-IAGOWNOFSA-N	0	1	359.514	3.457	10	30		FGEEMN
C=CCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)cc1	ZINC000222986583	497031624	/nfs/dbraw/zinc/03/16/24/497031624.db2.gz	YJLSXJLJBZZSBR-UHFFFAOYSA-N	0	1	352.343	3.100	10	30		FGEEMN
C=CCOc1ccc(CN2CCC([N@@H+](CC)CC(=O)[O-])CC2)cc1Cl	ZINC000263507049	497793059	/nfs/dbraw/zinc/79/30/59/497793059.db2.gz	MJGSNBPUVRATMX-UHFFFAOYSA-N	0	1	366.889	3.276	10	30		FGEEMN
COC(=O)C1=C(O)CC[C@@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1	ZINC000003823342	493858034	/nfs/dbraw/zinc/85/80/34/493858034.db2.gz	GAKHLYZUAVGFIR-HRAATJIYSA-N	0	1	371.433	3.320	10	30		FGEEMN
C=CCOc1ccc(CN2CCO[C@H](c3n[nH]c(CC)n3)C2)cc1Cl	ZINC000129220908	495212901	/nfs/dbraw/zinc/21/29/01/495212901.db2.gz	CSGOVSCMUZVUEB-INIZCTEOSA-N	0	1	362.861	3.159	10	30		FGEEMN
CC(=O)N[C@H]1CCCN(Cc2cccc(OCc3cccc(C#N)c3)c2)C1	ZINC000153910277	496621439	/nfs/dbraw/zinc/62/14/39/496621439.db2.gz	NSJJWYFCODKMNR-NRFANRHFSA-N	0	1	363.461	3.238	10	30		FGEEMN
C=CCc1ccc(OC[C@H](O)C[N@H+]2CCCC[C@H]2c2cn[nH]c2)c(OC)c1	ZINC000246396451	497719145	/nfs/dbraw/zinc/71/91/45/497719145.db2.gz	PWDPKBAQRJZZFB-MOPGFXCFSA-N	0	1	371.481	3.114	10	30		FGEEMN
C=CCc1ccc(OC[C@H](O)CN2CCCC[C@H]2c2cn[nH]c2)c(OC)c1	ZINC000246396451	497719151	/nfs/dbraw/zinc/71/91/51/497719151.db2.gz	PWDPKBAQRJZZFB-MOPGFXCFSA-N	0	1	371.481	3.114	10	30		FGEEMN
CCN(C[C@H](C)C#N)C(=O)CN[C@H](C)c1cccc(Br)c1	ZINC000182573616	705851310	/nfs/dbraw/zinc/85/13/10/705851310.db2.gz	QCBZHDKMFPRTEZ-CHWSQXEVSA-N	0	1	352.276	3.108	10	30		FGEEMN
C=C(C)COc1cccc(NC(=O)N2CCN(CCOC)[C@@H](CC)C2)c1	ZINC000117453817	494921857	/nfs/dbraw/zinc/92/18/57/494921857.db2.gz	CZDORJWEUJOAOJ-SFHVURJKSA-N	0	1	361.486	3.216	10	30		FGEEMN
CCOCCN1CCN(C(=O)N[C@@H](CCC#N)c2ccccc2)C[C@H]1CC	ZINC000160599058	496000995	/nfs/dbraw/zinc/00/09/95/496000995.db2.gz	AUBMKTALLMITIE-UXHICEINSA-N	0	1	372.513	3.174	10	30		FGEEMN
Cc1ccc2ncc(C#N)c(NC3CC([N@H+](CC(=O)[O-])CC4CC4)C3)c2c1	ZINC000263541816	497798090	/nfs/dbraw/zinc/79/80/90/497798090.db2.gz	DJFGUAJKFXARIO-UHFFFAOYSA-N	0	1	364.449	3.154	10	30		FGEEMN
C=CCC[C@H](CN(C)Cc1cccnc1)Oc1nccc(N(C)CC)n1	ZINC000072425229	210066500	/nfs/dbraw/zinc/06/65/00/210066500.db2.gz	WYCMFIAVJDHYOR-GOSISDBHSA-N	0	1	355.486	3.173	10	30		FGEEMN
Cc1ccc([C@@H](C)NC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1	ZINC000043723368	494314987	/nfs/dbraw/zinc/31/49/87/494314987.db2.gz	WPZSCBBJZWMBPX-QGZVFWFLSA-N	0	1	366.465	3.438	10	30		FGEEMN
C=CCOc1ccc(CN2CCO[C@@H](c3n[nH]c(CC)n3)C2)cc1Cl	ZINC000129221074	495212715	/nfs/dbraw/zinc/21/27/15/495212715.db2.gz	CSGOVSCMUZVUEB-MRXNPFEDSA-N	0	1	362.861	3.159	10	30		FGEEMN
CN(C)[C@@H](Cc1ccccc1)C(=O)NCCSCc1ccccc1C#N	ZINC000171605734	495945458	/nfs/dbraw/zinc/94/54/58/495945458.db2.gz	YMMABPYOSNNFMT-FQEVSTJZSA-N	0	1	367.518	3.081	10	30		FGEEMN
COc1ccc([C@H](C)N[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)cc1OC	ZINC000172185320	496199537	/nfs/dbraw/zinc/19/95/37/496199537.db2.gz	OAVUGCBUTSOZJC-KBXCAEBGSA-N	0	1	365.433	3.032	10	30		FGEEMN
Cc1cc(Cl)c2ncc(C#N)c(N3CCC([N@@H+](C)CC(=O)[O-])CC3)c2c1	ZINC000263560228	497800254	/nfs/dbraw/zinc/80/02/54/497800254.db2.gz	QYNJXWXVSFDVFZ-UHFFFAOYSA-N	0	1	372.856	3.054	10	30		FGEEMN
COc1ccc([C@H](C)N[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1OC	ZINC000056182376	494466520	/nfs/dbraw/zinc/46/65/20/494466520.db2.gz	WOFUDHMKQCVMDQ-UONOGXRCSA-N	0	1	353.422	3.253	10	30		FGEEMN
C[C@H](N[C@@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(C#N)c1	ZINC000046170763	494500699	/nfs/dbraw/zinc/50/06/99/494500699.db2.gz	RKLOSLKTCQNLFO-KBPBESRZSA-N	0	1	351.406	3.007	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@H]2CCN(c3sccc3C#N)C2=O)cc1OC	ZINC000176719655	495762204	/nfs/dbraw/zinc/76/22/04/495762204.db2.gz	PGGDLRDJBBAVEJ-DOMZBBRYSA-N	0	1	371.462	3.093	10	30		FGEEMN
Cc1oc(NC(=O)[C@@H](C)N[C@H](C)c2ccc3c(c2)OCCO3)c(C#N)c1C	ZINC000181753386	496529165	/nfs/dbraw/zinc/52/91/65/496529165.db2.gz	JFWWXTYFRSDKGE-CHWSQXEVSA-N	0	1	369.421	3.217	10	30		FGEEMN
Cc1cccc(NC(=O)N(C)C[C@@H]2CCc3nc(C(F)(F)F)cn3C2)n1	ZINC000328643276	498886130	/nfs/dbraw/zinc/88/61/30/498886130.db2.gz	YRZCNIXGEDGDPO-LBPRGKRZSA-N	0	1	367.375	3.345	10	30		FGEEMN
COc1cc(Br)cc(C=NNc2nc3ccccc3[nH]2)c1O	ZINC000050538721	221032240	/nfs/dbraw/zinc/03/22/40/221032240.db2.gz	NYXVXGYWPIQDPE-IUXPMGMMSA-N	0	1	361.199	3.486	10	30		FGEEMN
C[C@H](NCC(=O)N(CCC#N)CCC#N)c1ccc(Cl)c(Cl)c1	ZINC000126661852	494813522	/nfs/dbraw/zinc/81/35/22/494813522.db2.gz	YCGGCKNVGXHPIH-LBPRGKRZSA-N	0	1	353.253	3.300	10	30		FGEEMN
COc1cc(O)c(C(=O)/C=C\c2cc(OC)c(OC)cc2OC)c(OC)c1	ZINC000095931756	494990798	/nfs/dbraw/zinc/99/07/98/494990798.db2.gz	VHCQVGQULWFQTM-SREVYHEPSA-N	0	1	374.389	3.331	10	30		FGEEMN
C=CCc1ccc(OC[C@H](O)CN2CCCC[C@@H]2c2cn[nH]c2)c(OC)c1	ZINC000114484499	495383669	/nfs/dbraw/zinc/38/36/69/495383669.db2.gz	PWDPKBAQRJZZFB-RTBURBONSA-N	0	1	371.481	3.114	10	30		FGEEMN
C=CCC[C@H](NC(=O)N1CCN(C[C@@H](C)O)[C@H](CC)C1)c1ccccc1	ZINC000182022732	496639375	/nfs/dbraw/zinc/63/93/75/496639375.db2.gz	PKIKTDIWOMRZFO-RLLQIKCJSA-N	0	1	359.514	3.181	10	30		FGEEMN
CCN(CC(=O)OC(C)(C)C)C1CCN(CC#Cc2ccc(F)cc2)CC1	ZINC000190358971	497448949	/nfs/dbraw/zinc/44/89/49/497448949.db2.gz	IPNMLDXQUJLICD-UHFFFAOYSA-N	0	1	374.500	3.305	10	30		FGEEMN
Cc1cc(C)c2ncc(C#N)c(N3CCC[C@H]([N@@H+](C)CC(=O)[O-])CC3)c2c1	ZINC000263538172	497797552	/nfs/dbraw/zinc/79/75/52/497797552.db2.gz	AVIJWQGRYIRZDU-KRWDZBQOSA-N	0	1	366.465	3.099	10	30		FGEEMN
CCCCCOc1ccc(C=Nn2c(=O)c(C)n[nH]c2=S)cc1OC	ZINC000103744264	520250918	/nfs/dbraw/zinc/25/09/18/520250918.db2.gz	JVBAMQLKYBQNMG-WQRHYEAKSA-N	0	1	362.455	3.069	10	30		FGEEMN
Cc1nc([NH+]=C([O-])NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)oc1C	ZINC000328640156	526960842	/nfs/dbraw/zinc/96/08/42/526960842.db2.gz	XFOCCMRXFWKRIZ-JTQLQIEISA-N	0	1	357.336	3.095	10	30		FGEEMN
CC(C)[C@@](C)(C#N)NC(=O)CN[C@H](C)c1ccc(OC(F)(F)F)cc1	ZINC000182510680	705847445	/nfs/dbraw/zinc/84/74/45/705847445.db2.gz	HKAQFCUQEIQATG-MLGOLLRUSA-N	0	1	357.376	3.290	10	30		FGEEMN
C[C@@H](N[C@@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N	ZINC000046170887	494500610	/nfs/dbraw/zinc/50/06/10/494500610.db2.gz	SXTWLZAYZGBOAV-UONOGXRCSA-N	0	1	351.406	3.007	10	30		FGEEMN
Cc1sc(NC(=O)CN[C@H](C)c2ccc3c(c2)OCCO3)c(C#N)c1C	ZINC000176483638	495668201	/nfs/dbraw/zinc/66/82/01/495668201.db2.gz	LLPJGIOQKFUAMC-GFCCVEGCSA-N	0	1	371.462	3.297	10	30		FGEEMN
C=CCOc1ccc(CN2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1Cl	ZINC000180224660	495914557	/nfs/dbraw/zinc/91/45/57/495914557.db2.gz	BELWSXXNQYTRPG-QAPCUYQASA-N	0	1	350.890	3.057	10	30		FGEEMN
C#CCSCCN[C@H](c1ccc(Br)cc1)c1cncnc1	ZINC000186281262	495926140	/nfs/dbraw/zinc/92/61/40/495926140.db2.gz	NFODVSFRUMHDMV-MRXNPFEDSA-N	0	1	362.296	3.285	10	30		FGEEMN
COc1ccc([C@@H](C)N[C@@H](C)C(=O)Nc2oc(C)c(C)c2C#N)cc1OC	ZINC000180887436	496187130	/nfs/dbraw/zinc/18/71/30/496187130.db2.gz	CEUHIUXLNFIZIP-OLZOCXBDSA-N	0	1	371.437	3.463	10	30		FGEEMN
CCn1cnnc1[C@H]1CCCN(Cc2ccc(C#N)cc2Br)C1	ZINC000181053312	496253932	/nfs/dbraw/zinc/25/39/32/496253932.db2.gz	GYIRVNHYRCEJTL-HNNXBMFYSA-N	0	1	374.286	3.312	10	30		FGEEMN
C=CCc1ccc(OC[C@@H](O)CN2CCC[C@H](C(F)(F)F)C2)c(OC)c1	ZINC000192924468	497247447	/nfs/dbraw/zinc/24/74/47/497247447.db2.gz	OFPDIWVGPBPOMW-HOTGVXAUSA-N	0	1	373.415	3.438	10	30		FGEEMN
C#CCOc1ccccc1CN1CCCN(Cc2csc(C)n2)CC1	ZINC000157250282	705149804	/nfs/dbraw/zinc/14/98/04/705149804.db2.gz	YJECHLWKPAQICD-UHFFFAOYSA-N	0	1	355.507	3.171	10	30		FGEEMN
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1	ZINC000252581631	713673354	/nfs/dbraw/zinc/67/33/54/713673354.db2.gz	GJRRBURMULHWIH-AXUMQDEVSA-N	0	1	352.858	3.253	10	30		FGEEMN
CC[C@H](N[C@@H](C)C(=O)NC1(C#N)CCCCC1)c1cccc([N+](=O)[O-])c1	ZINC000090068776	494436303	/nfs/dbraw/zinc/43/63/03/494436303.db2.gz	YZMBFVQGWDZAIH-YOEHRIQHSA-N	0	1	358.442	3.367	10	30		FGEEMN
C[C@@H](N[C@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N	ZINC000046170889	494500822	/nfs/dbraw/zinc/50/08/22/494500822.db2.gz	SXTWLZAYZGBOAV-ZIAGYGMSSA-N	0	1	351.406	3.007	10	30		FGEEMN
C=CCC[C@H](NC(=O)N1CCO[C@@H](c2n[nH]c(CC)n2)C1)c1ccccc1	ZINC000130988793	495476281	/nfs/dbraw/zinc/47/62/81/495476281.db2.gz	AKJVRVQRTKOEDT-DLBZAZTESA-N	0	1	369.469	3.158	10	30		FGEEMN
C(#CC[N@H+]1CC[C@H](Nc2ccccc2)C1)CN1CC[C@H](Nc2ccccc2)C1	ZINC000225574298	497067532	/nfs/dbraw/zinc/06/75/32/497067532.db2.gz	SQJFXMOBPXEXDV-ZEQRLZLVSA-N	0	1	374.532	3.363	10	30		FGEEMN
N#Cc1ccc(N2CCC[C@H]([N@H+]3CCC[C@@H](c4nccs4)C3)C2=O)cc1	ZINC000245539184	497445313	/nfs/dbraw/zinc/44/53/13/497445313.db2.gz	ZVUNYHMPOKVJPT-AEFFLSMTSA-N	0	1	366.490	3.390	10	30		FGEEMN
N#Cc1ccc(N2CCC[C@H](N3CCC[C@@H](c4nccs4)C3)C2=O)cc1	ZINC000245539184	497445318	/nfs/dbraw/zinc/44/53/18/497445318.db2.gz	ZVUNYHMPOKVJPT-AEFFLSMTSA-N	0	1	366.490	3.390	10	30		FGEEMN
Cc1nc(=O)c2c(-c3ccccc3)c(C#N)c(=O)n(-c3ccc(F)cc3)c2[nH]1	ZINC000039123728	494119995	/nfs/dbraw/zinc/11/99/95/494119995.db2.gz	OBYBQHGIRNLYOT-UHFFFAOYSA-N	0	1	372.359	3.473	10	30		FGEEMN
COc1ccc([C@H](C)N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1OC	ZINC000056182372	494466660	/nfs/dbraw/zinc/46/66/60/494466660.db2.gz	WOFUDHMKQCVMDQ-KBPBESRZSA-N	0	1	353.422	3.253	10	30		FGEEMN
Cc1cncc([NH+]=C([O-])NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)c1	ZINC000328640569	498884518	/nfs/dbraw/zinc/88/45/18/498884518.db2.gz	XMJGOESCGPKZAL-NSHDSACASA-N	0	1	353.348	3.194	10	30		FGEEMN
CCCCCCC[C@H](C)CNC(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1	ZINC000175433532	705547199	/nfs/dbraw/zinc/54/71/99/705547199.db2.gz	OFJBYTKZIBBVPE-GOEBONIOSA-N	0	1	351.495	3.193	10	30		FGEEMN
COc1ccc(C(=O)/C=C\c2cc3c(c(OC)c2OC)OCO3)c(O)c1	ZINC000096503757	222123029	/nfs/dbraw/zinc/12/30/29/222123029.db2.gz	LTTPUADQUCERIP-DAXSKMNVSA-N	0	1	358.346	3.043	10	30		FGEEMN
C=CCOc1ccc(CN2C[C@H](N3CCOCC3)[C@@H](C)C2)cc1Cl	ZINC000180224678	495914473	/nfs/dbraw/zinc/91/44/73/495914473.db2.gz	BELWSXXNQYTRPG-YJBOKZPZSA-N	0	1	350.890	3.057	10	30		FGEEMN
CCOCCN1CCN(CC#Cc2ccc(C(F)(F)F)cc2)C[C@@H]1C	ZINC000177131236	495940787	/nfs/dbraw/zinc/94/07/87/495940787.db2.gz	DDUSRXCJTXFWDH-INIZCTEOSA-N	0	1	354.416	3.100	10	30		FGEEMN
C[C@@H](NCCS(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)s1	ZINC000163148956	496474040	/nfs/dbraw/zinc/47/40/40/496474040.db2.gz	KKXAISZEFIJDBW-LLVKDONJSA-N	0	1	354.884	3.398	10	30		FGEEMN
C=CCN(Cc1cccs1)C(=O)[C@@H](C)N1CCC(c2cc[nH]n2)CC1	ZINC000195507714	496945109	/nfs/dbraw/zinc/94/51/09/496945109.db2.gz	ZFVBJYTXJGTIEV-OAHLLOKOSA-N	0	1	358.511	3.254	10	30		FGEEMN
C=CCC[C@@H](C(=O)N1CCO[C@H](c2n[nH]c(CC)n2)C1)c1ccccc1	ZINC000189931127	497296898	/nfs/dbraw/zinc/29/68/98/497296898.db2.gz	LPMCLFJHIKQCBX-SJORKVTESA-N	0	1	354.454	3.017	10	30		FGEEMN
C=CCOc1ccc(CN2CCC(N(C)c3cccnn3)CC2)cc1OC	ZINC000093272606	494854318	/nfs/dbraw/zinc/85/43/18/494854318.db2.gz	WSMNPPHWMAGBKA-UHFFFAOYSA-N	0	1	368.481	3.151	10	30		FGEEMN
C=CCc1ccc(OC[C@@H](O)CN2CCC[C@@H](C(F)(F)F)C2)c(OC)c1	ZINC000248498511	497027203	/nfs/dbraw/zinc/02/72/03/497027203.db2.gz	OFPDIWVGPBPOMW-CVEARBPZSA-N	0	1	373.415	3.438	10	30		FGEEMN
Cc1cncc([NH+]=C([O-])NC[C@H]2CCc3nc(C(F)(F)F)cn3C2)c1	ZINC000328640568	498884581	/nfs/dbraw/zinc/88/45/81/498884581.db2.gz	XMJGOESCGPKZAL-LLVKDONJSA-N	0	1	353.348	3.194	10	30		FGEEMN
C[C@H](C(=O)Nc1ccccc1C#N)N1CCC[C@@H]1C[C@H](O)c1ccccc1	ZINC000174385194	495936803	/nfs/dbraw/zinc/93/68/03/495936803.db2.gz	CMPSMROYUXIZTD-BSIFCXSSSA-N	0	1	363.461	3.473	10	30		FGEEMN
COc1ccc([C@@H](C)NCC(=O)N(C)C2(C#N)CCCCC2)cc1OC	ZINC000180860763	496174171	/nfs/dbraw/zinc/17/41/71/496174171.db2.gz	ROIUCVVLRQCBEF-OAHLLOKOSA-N	0	1	359.470	3.039	10	30		FGEEMN
CN(C[C@H]1CCc2nc(C(F)(F)F)cn2C1)C(=O)Nc1cccnc1	ZINC000328616424	498875856	/nfs/dbraw/zinc/87/58/56/498875856.db2.gz	BQQLGSYHAUJWMO-LLVKDONJSA-N	0	1	353.348	3.037	10	30		FGEEMN
Cc1ccc([NH+]=C([O-])N(C)C[C@@H]2CCc3nc(C(F)(F)F)cn3C2)nc1	ZINC000328619903	498878059	/nfs/dbraw/zinc/87/80/59/498878059.db2.gz	GJPCKLAQJNZVOF-LBPRGKRZSA-N	0	1	367.375	3.345	10	30		FGEEMN
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)C=CC3=O)=CC2=O	ZINC000008234342	560207876	/nfs/dbraw/zinc/20/78/76/560207876.db2.gz	WRFTYMHHWSAKSK-UHFFFAOYSA-N	0	1	374.348	3.112	10	30	biogenic,in-vitro	FGEEMN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000015919868	220172671	/nfs/dbraw/zinc/17/26/71/220172671.db2.gz	OHIGVPOTGMZMNB-KRWDZBQOSA-N	0	1	371.820	3.219	10	30		FGEEMN
O=C([O-])[C@H]1CCC[N@@H+](CCON=C(c2ccccc2)c2ccccc2)C1	ZINC000013800007	494296740	/nfs/dbraw/zinc/29/67/40/494296740.db2.gz	PIZTUXYVFZXAFQ-IBGZPJMESA-N	0	1	352.434	3.252	10	30		FGEEMN
COc1cc(C#N)ccc1CN(C)C[C@@H](c1cccs1)N1CCOCC1	ZINC000120876891	495476548	/nfs/dbraw/zinc/47/65/48/495476548.db2.gz	IQFSNQXSKJDOJG-SFHVURJKSA-N	0	1	371.506	3.134	10	30		FGEEMN
CN(C)[C@H](Cc1ccccc1)C(=O)NCC#Cc1ccc(C(F)(F)F)cc1	ZINC000175009966	496206120	/nfs/dbraw/zinc/20/61/20/496206120.db2.gz	LSVRYBOXUIBJTD-LJQANCHMSA-N	0	1	374.406	3.346	10	30		FGEEMN
C=CCN(Cc1cccs1)C(=O)[C@H](C)N1CCC(c2cc[nH]n2)CC1	ZINC000195507713	496944178	/nfs/dbraw/zinc/94/41/78/496944178.db2.gz	ZFVBJYTXJGTIEV-HNNXBMFYSA-N	0	1	358.511	3.254	10	30		FGEEMN
N#Cc1ccc(N2CCC[C@@H]([N@H+]3CCC[C@@H](c4nccs4)C3)C2=O)cc1	ZINC000245539186	497445813	/nfs/dbraw/zinc/44/58/13/497445813.db2.gz	ZVUNYHMPOKVJPT-SJLPKXTDSA-N	0	1	366.490	3.390	10	30		FGEEMN
N#Cc1ccc(N2CCC[C@@H](N3CCC[C@@H](c4nccs4)C3)C2=O)cc1	ZINC000245539186	497445816	/nfs/dbraw/zinc/44/58/16/497445816.db2.gz	ZVUNYHMPOKVJPT-SJLPKXTDSA-N	0	1	366.490	3.390	10	30		FGEEMN
[O-]C(=[NH+]C[C@@H]1SCCc2ccccc21)N1CCC[C@@H]1Cn1ccnc1	ZINC000330265825	498085306	/nfs/dbraw/zinc/08/53/06/498085306.db2.gz	ZUAKLLGCBHSRJX-AEFFLSMTSA-N	0	1	356.495	3.292	10	30		FGEEMN
COc1cc(C=CC(=O)C=C(O)C=C[C@@H]2CCC(=O)[C@H](OC)C2)ccc1O	ZINC000100037290	521976549	/nfs/dbraw/zinc/97/65/49/521976549.db2.gz	CRCHRNHFHJDFAA-GOAWSGLRSA-N	0	1	372.417	3.365	10	30		FGEEMN
COc1cc(C=CC(O)=CC(=O)C=C[C@@H]2CCC(=O)[C@H](OC)C2)ccc1O	ZINC000100037290	521976558	/nfs/dbraw/zinc/97/65/58/521976558.db2.gz	CRCHRNHFHJDFAA-GOAWSGLRSA-N	0	1	372.417	3.365	10	30		FGEEMN
CCCCCCC[C@H](C)CNC(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1	ZINC000175433493	705547044	/nfs/dbraw/zinc/54/70/44/705547044.db2.gz	OFJBYTKZIBBVPE-HOCLYGCPSA-N	0	1	351.495	3.193	10	30		FGEEMN
CC(C)[C@](C)(C#N)NC(=O)CN[C@H](C)c1ccc(OC(F)(F)F)cc1	ZINC000182510694	705847381	/nfs/dbraw/zinc/84/73/81/705847381.db2.gz	HKAQFCUQEIQATG-WBMJQRKESA-N	0	1	357.376	3.290	10	30		FGEEMN
Cc1oc(NC(=O)[C@@H](C)N[C@@H](C)c2ccc3c(c2)OCCO3)c(C#N)c1C	ZINC000181753350	496529348	/nfs/dbraw/zinc/52/93/48/496529348.db2.gz	JFWWXTYFRSDKGE-QWHCGFSZSA-N	0	1	369.421	3.217	10	30		FGEEMN
CCN(CC(=O)OC(C)(C)C)C1CCN(Cc2ccccc2C#N)CC1	ZINC000190352456	497447988	/nfs/dbraw/zinc/44/79/88/497447988.db2.gz	URCWLABZJAJHOC-UHFFFAOYSA-N	0	1	357.498	3.186	10	30		FGEEMN
CCOCCN1CCN(C(=O)N[C@H](CCC#N)c2ccccc2)C[C@@H]1CC	ZINC000246278989	497682318	/nfs/dbraw/zinc/68/23/18/497682318.db2.gz	AUBMKTALLMITIE-VQTJNVASSA-N	0	1	372.513	3.174	10	30		FGEEMN