smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCN(Cc1ccccc1)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000013987476	539593205	/nfs/dbraw/zinc/59/32/05/539593205.db2.gz	LVBCTYATTJWNAB-UHFFFAOYSA-N	-1	3	367.449	2.471	50	30		FEEAHM
Clc1ccc(CON=CCc2nnc(Cn3cncn3)[n-]2)c(Cl)c1	ZINC000006453184	526949752	/nfs/dbraw/zinc/94/97/52/526949752.db2.gz	COYUHWHVXQMXFV-RMOCHZDMSA-N	-1	3	366.212	2.496	50	30		FEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(Cl)cc1	ZINC000004278889	539380642	/nfs/dbraw/zinc/38/06/42/539380642.db2.gz	XPVWQULBPSBCOQ-CYBMUJFWSA-N	-1	3	373.796	2.277	50	30		FEEAHM
COc1ccc(-n2cc([O-])c(-c3nc4ccccc4[nH]3)c2N)c([N+](=O)[O-])c1	ZINC000005009266	539399642	/nfs/dbraw/zinc/39/96/42/539399642.db2.gz	YANGXFMONYSABQ-UHFFFAOYSA-N	-1	3	365.349	2.196	50	30		FEEAHM
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)[N-]C1=NCCS1	ZINC000009263857	539499671	/nfs/dbraw/zinc/49/96/71/539499671.db2.gz	YKVOLJQBMFRYGS-UHFFFAOYSA-N	-1	3	373.507	2.366	50	30		FEEAHM
C=CCn1c(SCC(N)=O)nnc1-c1cc(Br)ccc1[O-]	ZINC000013125463	539584408	/nfs/dbraw/zinc/58/44/08/539584408.db2.gz	DDSJJZCWNQBUJC-UHFFFAOYSA-N	-1	3	369.244	2.177	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1ccccc1)N(C)C	ZINC000016599634	539634593	/nfs/dbraw/zinc/63/45/93/539634593.db2.gz	JRDNKDXQNORWAG-IBGZPJMESA-N	-1	3	366.465	2.215	50	30		FEEAHM
COc1ccc(N2C[C@@H](C(=O)Nc3nnc(C(F)(F)F)[n-]3)CC2=O)cc1	ZINC000026251540	539781515	/nfs/dbraw/zinc/78/15/15/539781515.db2.gz	DHOPZARVVUQJTO-QMMMGPOBSA-N	-1	3	369.303	2.473	50	30		FEEAHM
COc1ccc(N2C[C@@H](C(=O)Nc3nc(C(F)(F)F)n[n-]3)CC2=O)cc1	ZINC000026251540	539781520	/nfs/dbraw/zinc/78/15/20/539781520.db2.gz	DHOPZARVVUQJTO-QMMMGPOBSA-N	-1	3	369.303	2.473	50	30		FEEAHM
CNC(=O)N([O-])[C@@H]1N(/N=C/c2ccccc2O)C(=S)SC1(C)C	ZINC000004795079	204164708	/nfs/dbraw/zinc/16/47/08/204164708.db2.gz	DYTIFCLMZKNCDC-AXLKIAQESA-N	-1	3	354.457	2.195	50	30		FEEAHM
N#Cc1cccnc1NCC[N-]S(=O)(=O)c1ccc(F)cc1Cl	ZINC000047280540	205144591	/nfs/dbraw/zinc/14/45/91/205144591.db2.gz	RSABQTZYPUCKSU-UHFFFAOYSA-N	-1	3	354.794	2.136	50	30		FEEAHM
CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc3ccccc3c2[O-])c1=O	ZINC000002598006	204045029	/nfs/dbraw/zinc/04/50/29/204045029.db2.gz	DBCAOOFAXIZXLO-UFFVCSGVSA-N	-1	3	362.393	2.325	50	30		FEEAHM
COc1cc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc(OC)c1	ZINC000005270088	204200601	/nfs/dbraw/zinc/20/06/01/204200601.db2.gz	LHDOWKLTJPOIFE-UHFFFAOYSA-N	-1	3	355.394	2.452	50	30		FEEAHM
O=C1c2ccccc2C2=C1[C@@H](c1ccccc1F)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201199	220228000	/nfs/dbraw/zinc/22/80/00/220228000.db2.gz	UCOQYMKWHBPZBS-CYBMUJFWSA-N	-1	3	361.332	2.367	50	30		FEEAHM
C[C@@H](C(=O)[O-])N1CC2(CCC1=O)CCN(Cc1cccc(C#N)c1)CC2	ZINC000091445206	542808029	/nfs/dbraw/zinc/80/80/29/542808029.db2.gz	QJNSKJLYSSQIDN-HNNXBMFYSA-N	-1	3	355.438	2.236	50	30		FEEAHM
N/C(=N\[O-])[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	ZINC000014808494	539606154	/nfs/dbraw/zinc/60/61/54/539606154.db2.gz	KWEUFFZCMQSANZ-AWEZNQCLSA-N	-1	3	367.814	2.043	50	30		FEEAHM
N#Cc1cccnc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1	ZINC000032093240	539929079	/nfs/dbraw/zinc/92/90/79/539929079.db2.gz	ZRKHEPHTNODFFB-SFHVURJKSA-N	-1	3	361.405	2.382	50	30		FEEAHM
COc1cc(C=NNc2nc([O-])cs2)ccc1OC(=O)c1ccccc1	ZINC000020034876	521991090	/nfs/dbraw/zinc/99/10/90/521991090.db2.gz	AOBGHRBJKJNCIE-VXLYETTFSA-N	-1	3	369.402	2.467	50	30		FEEAHM
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc(C)c(C)c2)[n-]c1=O	ZINC000006089283	520716220	/nfs/dbraw/zinc/71/62/20/520716220.db2.gz	KJVLADQIRDCHIO-UHFFFAOYSA-N	-1	3	371.441	2.249	50	30		FEEAHM
CCOC(=O)c1c(C)noc1[N-]C(=O)Cn1c2ccccc2n(C)c1=O	ZINC000328596600	521400081	/nfs/dbraw/zinc/40/00/81/521400081.db2.gz	HENMOINZPHWNPO-UHFFFAOYSA-N	-1	3	358.354	2.101	50	30		FEEAHM
C[C@](C#N)(NC(=O)CN(Cc1ccccc1[O-])C[C@@H]1CCCO1)C1CC1	ZINC000072952782	525136147	/nfs/dbraw/zinc/13/61/47/525136147.db2.gz	SLTSERDVHMBIKL-FXAWDEMLSA-N	-1	3	357.454	2.182	50	30		FEEAHM
O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)[N-]/C(=N\N=C\c2ccco2)S1	ZINC000009329498	204363621	/nfs/dbraw/zinc/36/36/21/204363621.db2.gz	IOVLFZXNEIGECK-VVSAQIQQSA-N	-1	3	360.370	2.369	50	30		FEEAHM
CCOc1ccccc1C(=O)NCC(=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000036744263	205020974	/nfs/dbraw/zinc/02/09/74/205020974.db2.gz	JKKQJPFGTDHSQL-UHFFFAOYSA-N	-1	3	357.292	2.240	50	30		FEEAHM
CCOc1ccccc1C(=O)NCC(=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000036744263	205020977	/nfs/dbraw/zinc/02/09/77/205020977.db2.gz	JKKQJPFGTDHSQL-UHFFFAOYSA-N	-1	3	357.292	2.240	50	30		FEEAHM
Cc1cc([N-]C(=O)[C@@H](C)N2CCCN(c3ccc(C#N)cc3)CC2)on1	ZINC000052800046	205188044	/nfs/dbraw/zinc/18/80/44/205188044.db2.gz	RWWKWDBYKZULRV-OAHLLOKOSA-N	-1	3	353.426	2.394	50	30		FEEAHM
O=C([N-]c1cccc2[nH]nnc21)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000097966191	543016958	/nfs/dbraw/zinc/01/69/58/543016958.db2.gz	RPDQDVZIFXKNRO-UHFFFAOYSA-N	-1	3	373.241	2.319	50	30		FEEAHM
[O-]c1ccc(Cl)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1	ZINC000015008818	526346430	/nfs/dbraw/zinc/34/64/30/526346430.db2.gz	BDPVFXJMTJEMRR-UWVJOHFNSA-N	-1	3	351.769	2.257	50	30		FEEAHM
Cc1nc(CCNC(=O)CC2=C(c3cccs3)CCC2=O)cc(=O)[n-]1	ZINC000108827786	670833365	/nfs/dbraw/zinc/83/33/65/670833365.db2.gz	VBYOTSOUSJXGHB-UHFFFAOYSA-N	-1	3	357.435	2.005	50	30		FEEAHM
N#Cc1ccc(COC(=O)CC[N-]S(=O)(=O)c2cccs2)c(F)c1	ZINC000011393685	539527944	/nfs/dbraw/zinc/52/79/44/539527944.db2.gz	DKOMXRAJACXDBZ-UHFFFAOYSA-N	-1	3	368.411	2.171	50	30		FEEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1ccc(Cl)cc1	ZINC000005130537	204193129	/nfs/dbraw/zinc/19/31/29/204193129.db2.gz	BDMQYNIBEPKJBI-UHFFFAOYSA-N	-1	3	352.781	2.293	50	30		FEEAHM
N#CCc1ccc(NC(=O)CCCNC(=O)c2ccc3n[n-]nc3c2)cc1	ZINC000079096978	542498975	/nfs/dbraw/zinc/49/89/75/542498975.db2.gz	GJDCYOVVGJXKLW-UHFFFAOYSA-N	-1	3	362.393	2.173	50	30		FEEAHM
CCS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2F)cc1	ZINC000097229133	543008462	/nfs/dbraw/zinc/00/84/62/543008462.db2.gz	KRRTYCCAFMYQQZ-UHFFFAOYSA-N	-1	3	368.411	2.292	50	30		FEEAHM
N#Cc1ccccc1NC(=O)C(=S)[N-]CCc1ccc2c(c1)OCO2	ZINC000020494588	526742270	/nfs/dbraw/zinc/74/22/70/526742270.db2.gz	YMKQAMGEKXHXBO-UHFFFAOYSA-N	-1	3	353.403	2.385	50	30		FEEAHM
CCOc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)cc1	ZINC000015990192	539625782	/nfs/dbraw/zinc/62/57/82/539625782.db2.gz	VJVMPYUTDDSQEX-UHFFFAOYSA-N	-1	3	362.389	2.038	50	30		FEEAHM
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(-c2nnn[n-]2)c1	ZINC000038599687	539999714	/nfs/dbraw/zinc/99/97/14/539999714.db2.gz	LPNXCFZFROUZSP-UHFFFAOYSA-N	-1	3	363.385	2.142	50	30		FEEAHM
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(-c2nn[n-]n2)c1	ZINC000038599687	539999716	/nfs/dbraw/zinc/99/97/16/539999716.db2.gz	LPNXCFZFROUZSP-UHFFFAOYSA-N	-1	3	363.385	2.142	50	30		FEEAHM
O=C(Nc1ccc(Br)cc1)C1=C(c2ccccc2)[N-]C(=O)C1=O	ZINC000003129072	204079620	/nfs/dbraw/zinc/07/96/20/204079620.db2.gz	ZDBVWVWAEDXEOX-UHFFFAOYSA-N	-1	3	371.190	2.498	50	30		FEEAHM
Cc1ccc(C(=O)[O-])cc1-n1cc(O)c(-c2nc3ccccc3n2C)c1N	ZINC000005182951	204195627	/nfs/dbraw/zinc/19/56/27/204195627.db2.gz	BUYJZDLPOKAMJO-UHFFFAOYSA-N	-1	3	362.389	2.297	50	30		FEEAHM
CO/N=C\[N-]C(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccccc1	ZINC000005209518	263339192	/nfs/dbraw/zinc/33/91/92/263339192.db2.gz	VCECKFHWFRFGNV-UHFFFAOYSA-N	-1	3	364.361	2.344	50	30		FEEAHM
CN(CC#CC[N-]S(=O)(=O)c1c(F)cccc1F)Cc1ccccc1	ZINC000085470681	522417725	/nfs/dbraw/zinc/41/77/25/522417725.db2.gz	RUYWGBLNYUWALF-UHFFFAOYSA-N	-1	3	364.417	2.379	50	30		FEEAHM
N#CC1(c2ccccc2)CCN(CCC(=O)N2CCC(C(=O)[O-])CC2)CC1	ZINC000244899517	526439196	/nfs/dbraw/zinc/43/91/96/526439196.db2.gz	ZKZUZRZBVPOUDQ-UHFFFAOYSA-N	-1	3	369.465	2.257	50	30		FEEAHM
N#Cc1ccc(CN2CCCN(C(=O)c3cccc(O)c3[O-])CC2)cc1	ZINC000186812310	548199244	/nfs/dbraw/zinc/19/92/44/548199244.db2.gz	HAAJUDVWWLZCTK-UHFFFAOYSA-N	-1	3	351.406	2.318	50	30		FEEAHM
CC(C)(C)c1nn2cnnc2n(/N=C/c2c([O-])ccc3ccccc32)c1=O	ZINC000001095675	219368879	/nfs/dbraw/zinc/36/88/79/219368879.db2.gz	QWBLXROCZOQNIB-UFFVCSGVSA-N	-1	3	362.393	2.325	50	30		FEEAHM
CCOC(=O)c1ccc(-n2cc([O-])c(-c3nc4ccccc4[nH]3)c2N)cc1	ZINC000005009255	207071285	/nfs/dbraw/zinc/07/12/85/207071285.db2.gz	GYYGDEAWMDVRKO-UHFFFAOYSA-N	-1	3	362.389	2.456	50	30		FEEAHM
COc1ccccc1N1C[C@@H](C(=O)Nc2n[n-]c([C@H]3CCCO3)n2)CC1=O	ZINC000095475697	209057604	/nfs/dbraw/zinc/05/76/04/209057604.db2.gz	VDBZGUMRDQJGPD-SMDDNHRTSA-N	-1	3	371.397	2.306	50	30		FEEAHM
C[C@H]([N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)OCC#N	ZINC000003340774	539363876	/nfs/dbraw/zinc/36/38/76/539363876.db2.gz	JHTHJMOAQXUBRQ-ZETCQYMHSA-N	-1	3	370.736	2.092	50	30		FEEAHM
O=C([O-])c1ccc(N2NC(=C3C=CC=CC3=O)NC2=C2C=CC=CC2=O)cc1	ZINC000014880008	539607065	/nfs/dbraw/zinc/60/70/65/539607065.db2.gz	FMSOAWSKCWYLBB-VBGLAJCLSA-N	-1	3	373.368	2.112	50	30	in-vitro	FEEAHM
COC(=O)C1=C(C(C)=O)[C@H](c2cccc(Cl)c2)c2c(=O)[n-]c(C)nc2O1	ZINC000066089414	541280921	/nfs/dbraw/zinc/28/09/21/541280921.db2.gz	OZGXQIIHOSBTKA-ZDUSSCGKSA-N	-1	3	374.780	2.272	50	30		FEEAHM
COc1cc(C=NNc2cnnc(=O)[n-]2)ccc1OCc1ccccc1F	ZINC000003947298	521992891	/nfs/dbraw/zinc/99/28/91/521992891.db2.gz	IPIYCKGKWBNWTC-AWQFTUOYSA-N	-1	3	369.356	2.338	50	30		FEEAHM
CN(C)Cc1ccc(S(=O)(=O)[N-]c2nn(C(C)(C)C)cc2C#N)cc1	ZINC000170609263	546164312	/nfs/dbraw/zinc/16/43/12/546164312.db2.gz	LGKMXOIPHOAPIQ-UHFFFAOYSA-N	-1	3	361.471	2.372	50	30		FEEAHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2OCC2CC2)c(Cl)c1	ZINC000219012949	548691061	/nfs/dbraw/zinc/69/10/61/548691061.db2.gz	MBCIZSFMTFTEAQ-HUUCEWRRSA-N	-1	3	370.858	2.074	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCCOc1ccccc1	ZINC000009515322	539503860	/nfs/dbraw/zinc/50/38/60/539503860.db2.gz	GUFHWBCVNMNAIM-UHFFFAOYSA-N	-1	3	353.422	2.381	50	30		FEEAHM
C=CCNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F	ZINC000022689202	518926689	/nfs/dbraw/zinc/92/66/89/518926689.db2.gz	SSVYYTRYBANHPH-INIZCTEOSA-N	-1	3	362.426	2.018	50	30		FEEAHM
O=C1c2ccccc2C2=C1[C@@H](c1ccc(F)cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000001302369	539341004	/nfs/dbraw/zinc/34/10/04/539341004.db2.gz	BOCNSTMQSGVTTA-CYBMUJFWSA-N	-1	3	361.332	2.367	50	30		FEEAHM
O=C(CCNC(=O)Cc1ccccc1)Nc1nnc(-c2ccccn2)[n-]1	ZINC000040116269	540006990	/nfs/dbraw/zinc/00/69/90/540006990.db2.gz	AERQYLBFLAAGDA-UHFFFAOYSA-N	-1	3	350.382	2.204	50	30		FEEAHM
O=C(CCNC(=O)Cc1ccccc1)Nc1nc(-c2ccccn2)n[n-]1	ZINC000040116269	540006992	/nfs/dbraw/zinc/00/69/92/540006992.db2.gz	AERQYLBFLAAGDA-UHFFFAOYSA-N	-1	3	350.382	2.204	50	30		FEEAHM
O=C(CCNC(=O)Cc1ccccc1)Nc1n[n-]c(-c2ccccn2)n1	ZINC000040116269	540006995	/nfs/dbraw/zinc/00/69/95/540006995.db2.gz	AERQYLBFLAAGDA-UHFFFAOYSA-N	-1	3	350.382	2.204	50	30		FEEAHM
COc1ccc([N+](=O)[O-])cc1-n1cc([O-])c(-c2nc3ccccc3[nH]2)c1N	ZINC000005009260	207071382	/nfs/dbraw/zinc/07/13/82/207071382.db2.gz	RFAUBLOCDZVVBV-UHFFFAOYSA-N	-1	3	365.349	2.196	50	30		FEEAHM
COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc(OC)c1O	ZINC000018195891	539648076	/nfs/dbraw/zinc/64/80/76/539648076.db2.gz	SZNQAQLTDTWOHX-CYBMUJFWSA-N	-1	3	357.366	2.403	50	30		FEEAHM
O=C1c2cccc3cc([O-])cc(c32)C(=O)N1OS(=O)(=O)c1ccccc1	ZINC000048524136	540365699	/nfs/dbraw/zinc/36/56/99/540365699.db2.gz	OYXLLSDKOQTBII-UHFFFAOYSA-N	-1	3	369.354	2.462	50	30		FEEAHM
C[C@@](C#N)(NC(=O)CN(Cc1ccccc1[O-])C[C@@H]1CCCO1)C1CC1	ZINC000072952783	525736871	/nfs/dbraw/zinc/73/68/71/525736871.db2.gz	SLTSERDVHMBIKL-PXNSSMCTSA-N	-1	3	357.454	2.182	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1C)CC(=O)N2	ZINC000046074399	570924245	/nfs/dbraw/zinc/92/42/45/570924245.db2.gz	ZYCWQTZUUNWFST-LLVKDONJSA-N	-1	3	370.434	2.421	50	30		FEEAHM
C=CCN1CC[C@]2(CN(Cc3ccc(C(=O)[O-])cc3)CCN2C)CCC1=O	ZINC000091894459	542831401	/nfs/dbraw/zinc/83/14/01/542831401.db2.gz	NEBMXBUBANOFGF-NRFANRHFSA-N	-1	3	371.481	2.070	50	30		FEEAHM
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccncc3)c2C)C(=O)[N-]C1=S	ZINC000012362844	539556482	/nfs/dbraw/zinc/55/64/82/539556482.db2.gz	XQPCBRHKOCZGNW-WJDWOHSUSA-N	-1	3	366.446	2.302	50	30		FEEAHM
CC/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1[O-]	ZINC000017075041	539639189	/nfs/dbraw/zinc/63/91/89/539639189.db2.gz	FCESNVMTOVQHQI-JQIJEIRASA-N	-1	3	365.367	2.099	50	30		FEEAHM
COc1ccccc1N1C[C@@H](C(=O)Nc2n[n-]c([C@@H]3CCCO3)n2)CC1=O	ZINC000095475695	209057230	/nfs/dbraw/zinc/05/72/30/209057230.db2.gz	VDBZGUMRDQJGPD-FZMZJTMJSA-N	-1	3	371.397	2.306	50	30		FEEAHM
COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc(OC)c1O	ZINC000018195893	539648072	/nfs/dbraw/zinc/64/80/72/539648072.db2.gz	SZNQAQLTDTWOHX-ZDUSSCGKSA-N	-1	3	357.366	2.403	50	30		FEEAHM
Cc1cccc2c(=O)n(CC(=O)Nc3nnc(C(F)(F)F)[n-]3)cnc12	ZINC000026253436	539781092	/nfs/dbraw/zinc/78/10/92/539781092.db2.gz	NJMWOYIIQMOFRU-UHFFFAOYSA-N	-1	3	352.276	2.130	50	30		FEEAHM
Cc1cccc2c(=O)n(CC(=O)Nc3nc(C(F)(F)F)n[n-]3)cnc12	ZINC000026253436	539781097	/nfs/dbraw/zinc/78/10/97/539781097.db2.gz	NJMWOYIIQMOFRU-UHFFFAOYSA-N	-1	3	352.276	2.130	50	30		FEEAHM
COc1ccccc1-c1nc(NC(=O)[C@@H](C)NC(=O)c2ccoc2)n[n-]1	ZINC000040154216	540008218	/nfs/dbraw/zinc/00/82/18/540008218.db2.gz	JZAGBTMCJYREHZ-SNVBAGLBSA-N	-1	3	355.354	2.480	50	30		FEEAHM
[O-]c1ccccc1C=NN=c1cc(N2CCCC2)[nH]c(N2CCCC2)n1	ZINC000004599116	207030811	/nfs/dbraw/zinc/03/08/11/207030811.db2.gz	DQKPHLGVAIUODJ-XSFVSMFZSA-N	-1	3	352.442	2.251	50	30		FEEAHM
CS(=O)(=O)[N-]c1c[nH]nc1[C@@H]1CCCN(c2cccc(F)c2C#N)C1	ZINC000095999519	542985970	/nfs/dbraw/zinc/98/59/70/542985970.db2.gz	GBPQPQSKEOKITC-LLVKDONJSA-N	-1	3	363.418	2.176	50	30		FEEAHM
C#CCNC(=O)CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[n-]1	ZINC000013012306	518278252	/nfs/dbraw/zinc/27/82/52/518278252.db2.gz	KEROVLQDXYRLKX-UHFFFAOYSA-N	-1	3	373.825	2.016	50	30		FEEAHM
N#Cc1nccnc1O[C@H]1CC[C@H]([N-]S(=O)(=O)c2cccs2)CC1	ZINC000240104264	548883961	/nfs/dbraw/zinc/88/39/61/548883961.db2.gz	UNUVFKOVDDDASI-HAQNSBGRSA-N	-1	3	364.452	2.078	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1C)CC(=O)N2	ZINC000046074403	570924341	/nfs/dbraw/zinc/92/43/41/570924341.db2.gz	ZYCWQTZUUNWFST-NSHDSACASA-N	-1	3	370.434	2.421	50	30		FEEAHM
COc1ccc(N2C[C@@H](C(=O)Nc3n[n-]c([C@H]4CCCO4)n3)CC2=O)cc1	ZINC000095474756	542972838	/nfs/dbraw/zinc/97/28/38/542972838.db2.gz	UOYYCYRLTYUMBM-SMDDNHRTSA-N	-1	3	371.397	2.306	50	30		FEEAHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2COCC[C@@H]2OCC2CC2)c(Cl)c1	ZINC000222723804	548711667	/nfs/dbraw/zinc/71/16/67/548711667.db2.gz	ZKGCIERJUNFWGI-CABCVRRESA-N	-1	3	370.858	2.074	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)cc1)CC(=O)N2	ZINC000046074443	570924158	/nfs/dbraw/zinc/92/41/58/570924158.db2.gz	VKUNWUPCBBQAMP-NSHDSACASA-N	-1	3	374.397	2.252	50	30		FEEAHM
CNC(=O)N([O-])[C@H]1N(/N=C/c2ccccc2O)C(=S)SC1(C)C	ZINC000004795080	539393334	/nfs/dbraw/zinc/39/33/34/539393334.db2.gz	DYTIFCLMZKNCDC-FNQVVVRFSA-N	-1	3	354.457	2.195	50	30		FEEAHM
C=CCOc1ccc(C=CC(=O)Nc2c(=O)[n-]cnc2N(C)C)cc1OC	ZINC000098056679	210102270	/nfs/dbraw/zinc/10/22/70/210102270.db2.gz	GKYLYQOBVIGAAA-CLFYSBASSA-N	-1	3	370.409	2.061	50	30		FEEAHM
N#Cc1cccc(COC(=O)CC[N-]S(=O)(=O)c2cccs2)c1	ZINC000024978487	539744959	/nfs/dbraw/zinc/74/49/59/539744959.db2.gz	PGVPTWAVVAIWKG-UHFFFAOYSA-N	-1	3	350.421	2.032	50	30		FEEAHM
N#Cc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2[O-])cc1	ZINC000047277556	540301051	/nfs/dbraw/zinc/30/10/51/540301051.db2.gz	VZEQVPQEZDBDGS-UHFFFAOYSA-N	-1	3	357.391	2.056	50	30		FEEAHM
COc1cc(-c2c(C#N)c(N)nc3c2CN(C(C)=O)CC3)c(Cl)cc1[O-]	ZINC000072168533	541794888	/nfs/dbraw/zinc/79/48/88/541794888.db2.gz	BQESPDMTVFBCEE-UHFFFAOYSA-N	-1	3	372.812	2.475	50	30		FEEAHM
N#CCCN(C(=O)COC(=O)c1ccc([O-])cc1O)c1ccc(F)cc1	ZINC000003531524	263329993	/nfs/dbraw/zinc/32/99/93/263329993.db2.gz	SSAZMEPIRCWQGT-UHFFFAOYSA-N	-1	3	358.325	2.341	50	30		FEEAHM
N#Cc1cccc(CS(=O)(=O)Cc2nc(C(F)(F)F)cc(=O)[n-]2)c1	ZINC000155974867	545588413	/nfs/dbraw/zinc/58/84/13/545588413.db2.gz	WPXCDUCRSSQQPY-UHFFFAOYSA-N	-1	3	357.313	2.188	50	30		FEEAHM
C=CCNC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1)c1ccco1	ZINC000003032716	539358553	/nfs/dbraw/zinc/35/85/53/539358553.db2.gz	NKFFRVIYGFWIJV-OAHLLOKOSA-N	-1	3	364.423	2.000	50	30		FEEAHM
O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000051266595	540428338	/nfs/dbraw/zinc/42/83/38/540428338.db2.gz	WEXVJVACVMIUJF-UHFFFAOYSA-N	-1	3	364.287	2.335	50	30		FEEAHM
O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000051266595	540428341	/nfs/dbraw/zinc/42/83/41/540428341.db2.gz	WEXVJVACVMIUJF-UHFFFAOYSA-N	-1	3	364.287	2.335	50	30		FEEAHM
C/C(=N/[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2	ZINC000015933610	211151064	/nfs/dbraw/zinc/15/10/64/211151064.db2.gz	SNRGODMAAFVTCL-YBEGLDIGSA-N	-1	3	363.351	2.026	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOc2ccc(F)cc21	ZINC000088266395	325289965	/nfs/dbraw/zinc/28/99/65/325289965.db2.gz	VBWIZZSXGYNRNJ-UHFFFAOYSA-N	-1	3	355.369	2.361	50	30		FEEAHM
O=C1[N-]/C(=N/N=C\c2ccc(O)cc2)S[C@@H]1Cc1ccccc1[N+](=O)[O-]	ZINC000058002440	527040867	/nfs/dbraw/zinc/04/08/67/527040867.db2.gz	BHWOVSCSVYBXKV-YQYFLZKSSA-N	-1	3	370.390	2.465	50	30		FEEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccc(OC(=O)c2ccc(F)cc2)cc1	ZINC000011905646	539538901	/nfs/dbraw/zinc/53/89/01/539538901.db2.gz	ZCDFNDAGLCFASH-KEBDBYFISA-N	-1	3	367.340	2.278	50	30		FEEAHM
O=S(=O)(N=C(NN=Cc1ccccc1[O-])N1CCCC1)c1ccccc1	ZINC000004322583	539382307	/nfs/dbraw/zinc/38/23/07/539382307.db2.gz	SKJHQBZJCNEPRQ-XMHGGMMESA-N	-1	3	372.450	2.156	50	30		FEEAHM
COc1ccccc1-c1nc(NC(=O)CNC(=O)C=Cc2ccco2)n[n-]1	ZINC000052779039	540488169	/nfs/dbraw/zinc/48/81/69/540488169.db2.gz	SWZPYKKYKOACLB-CMDGGOBGSA-N	-1	3	367.365	2.491	50	30		FEEAHM
C[C@H](C(=O)[O-])N1CC2(CCC1=O)CCN(Cc1ccc(C#N)cc1)CC2	ZINC000091986327	542835287	/nfs/dbraw/zinc/83/52/87/542835287.db2.gz	LDGIZVIHURVTPC-OAHLLOKOSA-N	-1	3	355.438	2.236	50	30		FEEAHM
COc1ccc(N2C[C@H](C(=O)Nc3n[n-]c([C@@H]4CCCO4)n3)CC2=O)cc1	ZINC000095474753	542972911	/nfs/dbraw/zinc/97/29/11/542972911.db2.gz	UOYYCYRLTYUMBM-RISCZKNCSA-N	-1	3	371.397	2.306	50	30		FEEAHM
CC(C)NC([O-])=NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000019815469	519664296	/nfs/dbraw/zinc/66/42/96/519664296.db2.gz	KUUDCXGUWLYZPK-OUCADQQQSA-N	-1	3	352.460	2.283	50	30		FEEAHM
CC(C)NC(=O)[N-]S(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000019815469	519664298	/nfs/dbraw/zinc/66/42/98/519664298.db2.gz	KUUDCXGUWLYZPK-OUCADQQQSA-N	-1	3	352.460	2.283	50	30		FEEAHM
CC(C)NC(=O)N=S(=O)([O-])c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000019815469	519664299	/nfs/dbraw/zinc/66/42/99/519664299.db2.gz	KUUDCXGUWLYZPK-OUCADQQQSA-N	-1	3	352.460	2.283	50	30		FEEAHM
O=S(=O)(N/N=C/c1ccccc1[O-])c1ccc(Br)cc1	ZINC000002739004	539351977	/nfs/dbraw/zinc/35/19/77/539351977.db2.gz	XKXNTWIYYZWDMU-OQLLNIDSSA-N	-1	3	355.213	2.467	50	30		FEEAHM
C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)Cc1ccc([O-])c(F)c1	ZINC000077470736	132187175	/nfs/dbraw/zinc/18/71/75/132187175.db2.gz	YKTVUFIOABDSFZ-CYBMUJFWSA-N	-1	3	367.380	2.209	50	30		FEEAHM
CC(C)(C)c1nc(CNC(=O)C(=O)[N-]c2nnc3ccccn32)cs1	ZINC000095461349	519098752	/nfs/dbraw/zinc/09/87/52/519098752.db2.gz	VMRAQYHKMMBHDC-UHFFFAOYSA-N	-1	3	358.427	2.388	50	30		FEEAHM
COc1cccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1	ZINC000004487890	539385141	/nfs/dbraw/zinc/38/51/41/539385141.db2.gz	JEKLMIFBLVJBRL-CQSZACIVSA-N	-1	3	367.405	2.272	50	30		FEEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1Cc1ccc(Cl)cc1	ZINC000011904233	539538298	/nfs/dbraw/zinc/53/82/98/539538298.db2.gz	DGPWLSYRLVJOFH-UHFFFAOYSA-N	-1	3	366.808	2.289	50	30		FEEAHM
CCOc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1	ZINC000018199416	211193602	/nfs/dbraw/zinc/19/36/02/211193602.db2.gz	KRURWLTUXVCWGX-CQSZACIVSA-N	-1	3	353.378	2.026	50	30		FEEAHM
COCc1cc(C)nc(SCc2nc(-c3nonc3C)n[n-]2)c1C#N	ZINC000078546436	522919477	/nfs/dbraw/zinc/91/94/77/522919477.db2.gz	CTLGWFSBZXJMPO-UHFFFAOYSA-N	-1	3	357.399	2.177	50	30		FEEAHM
Cc1ccc(N=Cc2ccccc2[O-])cc1S(=O)(=O)N1CCOCC1	ZINC000254750197	549701024	/nfs/dbraw/zinc/70/10/24/549701024.db2.gz	IGAIJNYUOQIRAI-UHFFFAOYSA-N	-1	3	360.435	2.472	50	30		FEEAHM
N#Cc1c(NC(=O)COC(=O)c2ccc([O-])cc2O)sc2c1CCC2	ZINC000023074818	539705311	/nfs/dbraw/zinc/70/53/11/539705311.db2.gz	BBIVNQCJOFZRKM-UHFFFAOYSA-N	-1	3	358.375	2.315	50	30		FEEAHM
CCOc1cc(/C=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000027025602	539799846	/nfs/dbraw/zinc/79/98/46/539799846.db2.gz	RGRKZMWNPVKUCP-MHWRWJLKSA-N	-1	3	365.367	2.012	50	30		FEEAHM
COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)ccc1O	ZINC000018101184	220223657	/nfs/dbraw/zinc/22/36/57/220223657.db2.gz	PGZYBLSMZMJSLO-ZDUSSCGKSA-N	-1	3	355.350	2.167	50	30		FEEAHM
CC(C)(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)N[O-]	ZINC000001490030	539341998	/nfs/dbraw/zinc/34/19/98/539341998.db2.gz	QCOQJYRPDUMCNP-UHFFFAOYSA-N	-1	3	368.386	2.180	50	30	in-vitro	FEEAHM
COc1ccc(N2C[C@H](C(=O)Nc3nnc(C(F)(F)F)[n-]3)CC2=O)cc1	ZINC000026251547	539781633	/nfs/dbraw/zinc/78/16/33/539781633.db2.gz	DHOPZARVVUQJTO-MRVPVSSYSA-N	-1	3	369.303	2.473	50	30		FEEAHM
COc1ccc(N2C[C@H](C(=O)Nc3nc(C(F)(F)F)n[n-]3)CC2=O)cc1	ZINC000026251547	539781636	/nfs/dbraw/zinc/78/16/36/539781636.db2.gz	DHOPZARVVUQJTO-MRVPVSSYSA-N	-1	3	369.303	2.473	50	30		FEEAHM
N=C(N)NS(=O)(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1	ZINC000001063854	219362012	/nfs/dbraw/zinc/36/20/12/219362012.db2.gz	QLGGGBFSWGAKSF-SRZZPIQSSA-N	-1	3	368.418	2.468	50	30		FEEAHM
N#CCCN(/N=C/c1ccccc1[O-])C1=NS(=O)(=O)c2ccccc21	ZINC000003669276	219525048	/nfs/dbraw/zinc/52/50/48/219525048.db2.gz	ACQYQWMTEVIXCP-XDHOZWIPSA-N	-1	3	354.391	2.091	50	30		FEEAHM
CCCCCCCCSCCNC(=O)CCn1cc(F)c(=O)[n-]c1=O	ZINC000097949592	520044800	/nfs/dbraw/zinc/04/48/00/520044800.db2.gz	UFKREYRBZZKFLZ-UHFFFAOYSA-N	-1	3	373.494	2.276	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1nc2ccccc2[nH]1	ZINC000032753007	539951120	/nfs/dbraw/zinc/95/11/20/539951120.db2.gz	DJJINBBEEAJKKN-UHFFFAOYSA-N	-1	3	363.421	2.331	50	30		FEEAHM
C=CCC[C@H](CN1CCC(C(=O)[O-])CC1)Oc1ccnc(OC)c1C#N	ZINC000072431300	541812592	/nfs/dbraw/zinc/81/25/92/541812592.db2.gz	SDJOYTZDVWEJMH-OAHLLOKOSA-N	-1	3	359.426	2.472	50	30		FEEAHM
O=C(CCN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1)N[O-]	ZINC000020665162	220337665	/nfs/dbraw/zinc/33/76/65/220337665.db2.gz	PGFIOSPHCSRKRD-UHFFFAOYSA-N	-1	3	374.871	2.488	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1)CC(=O)N2	ZINC000046074393	570924310	/nfs/dbraw/zinc/92/43/10/570924310.db2.gz	HCHOQNDTUPYFHW-NSHDSACASA-N	-1	3	356.407	2.113	50	30		FEEAHM
C=C(C)C[C@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F	ZINC000002503853	539349039	/nfs/dbraw/zinc/34/90/39/539349039.db2.gz	VMMMUNRZXHCEOQ-ZDUSSCGKSA-N	-1	3	351.346	2.405	50	30		FEEAHM
O=c1c(C=NCCO)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000007078920	539446955	/nfs/dbraw/zinc/44/69/55/539446955.db2.gz	STAVAFRSGQNSLT-CNHKJKLMSA-N	-1	3	356.329	2.205	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCOc2ccccc21	ZINC000014159421	220111289	/nfs/dbraw/zinc/11/12/89/220111289.db2.gz	JOCFCPUBGZRXFW-QGZVFWFLSA-N	-1	3	351.406	2.436	50	30		FEEAHM
Cc1cc([N-]C(=O)[C@H](C)N2CCCN(c3ccc(C#N)cc3)CC2)on1	ZINC000052800047	221039784	/nfs/dbraw/zinc/03/97/84/221039784.db2.gz	RWWKWDBYKZULRV-HNNXBMFYSA-N	-1	3	353.426	2.394	50	30		FEEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N(C)Cc1c(C)nn(C)c1C)C2	ZINC000067872360	221297696	/nfs/dbraw/zinc/29/76/96/221297696.db2.gz	QBVIXFGVQRMMOP-CQSZACIVSA-N	-1	3	357.458	2.107	50	30		FEEAHM
CNC(=O)N([O-])[C@@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C	ZINC000004795115	539393119	/nfs/dbraw/zinc/39/31/19/539393119.db2.gz	SCRKGNWPTAUYHH-UWONZBIMSA-N	-1	3	368.484	2.498	50	30		FEEAHM
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccccc1[O-]	ZINC000009038895	539496236	/nfs/dbraw/zinc/49/62/36/539496236.db2.gz	AKVLDEAKNGTKFZ-ZDUSSCGKSA-N	-1	3	374.466	2.224	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1ccccc1)N(C)C	ZINC000016599635	220187374	/nfs/dbraw/zinc/18/73/74/220187374.db2.gz	JRDNKDXQNORWAG-LJQANCHMSA-N	-1	3	366.465	2.215	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)cc1)CC(=O)N2	ZINC000046074405	570924326	/nfs/dbraw/zinc/92/43/26/570924326.db2.gz	HEWDDHUIWKGIOB-GFCCVEGCSA-N	-1	3	370.434	2.421	50	30		FEEAHM
N#CC1=C([O-])NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCCC2	ZINC000002348077	539346836	/nfs/dbraw/zinc/34/68/36/539346836.db2.gz	VVESPOLSCWHYJI-SFHVURJKSA-N	-1	3	365.481	2.133	50	30		FEEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(F)cc1	ZINC000004201572	539378175	/nfs/dbraw/zinc/37/81/75/539378175.db2.gz	WCCZLHNYNNHDBD-CYBMUJFWSA-N	-1	3	355.369	2.403	50	30	biogenic	FEEAHM
CCOC(=O)c1c(C)[n-]nc1N=NCc1cc(OC)c(OC)c(OC)c1	ZINC000004337428	539382368	/nfs/dbraw/zinc/38/23/68/539382368.db2.gz	KRWVRGBWFIJLQM-GIJQJNRQSA-N	-1	3	362.386	2.367	50	30		FEEAHM
COc1ccc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)c([O-])c1	ZINC000031404118	539906927	/nfs/dbraw/zinc/90/69/27/539906927.db2.gz	MVOYFDGOTWDNKE-UHFFFAOYSA-N	-1	3	355.369	2.374	50	30		FEEAHM
C=CC[C@]1(C(=O)[O-])CCCN(Cc2cnc(N3CCOCC3)s2)C1	ZINC000091987097	542834616	/nfs/dbraw/zinc/83/46/16/542834616.db2.gz	CZMZERDYYFRZQN-KRWDZBQOSA-N	-1	3	351.472	2.223	50	30		FEEAHM
COc1ccc(N2C[C@H](C(=O)Nc3n[n-]c([C@H]4CCCO4)n3)CC2=O)cc1	ZINC000095474755	542972733	/nfs/dbraw/zinc/97/27/33/542972733.db2.gz	UOYYCYRLTYUMBM-BXUZGUMPSA-N	-1	3	371.397	2.306	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(=O)Nc2ccccc21	ZINC000118619810	326094922	/nfs/dbraw/zinc/09/49/22/326094922.db2.gz	JSAFHIIKXCFEMR-UHFFFAOYSA-N	-1	3	364.405	2.171	50	30		FEEAHM
C=CCN(C(=O)CSc1nc2c(nc(C)[n-]c2=O)n1C)c1ccccc1	ZINC000085746600	518734198	/nfs/dbraw/zinc/73/41/98/518734198.db2.gz	CDNZUNDNPLZVTM-UHFFFAOYSA-N	-1	3	369.450	2.276	50	30		FEEAHM
O=c1c2c3c(sc2ncn1N=Cc1ccc(O)c([O-])c1O)CCCC3	ZINC000254833033	549702363	/nfs/dbraw/zinc/70/23/63/549702363.db2.gz	CJDUKHNFJHIOFF-UHFFFAOYSA-N	-1	3	357.391	2.336	50	30		FEEAHM
Cn1ccnc1[C@H]([N-]S(=O)(=O)c1cccc(C#N)c1)c1ccccc1F	ZINC000008746391	539491478	/nfs/dbraw/zinc/49/14/78/539491478.db2.gz	DNKJICMGNYNCII-QGZVFWFLSA-N	-1	3	370.409	2.499	50	30		FEEAHM
C=CCc1cc(CN2CCc3nc(C)[n-]c(=O)c3CC2)cc(OC)c1O	ZINC000067871328	221298464	/nfs/dbraw/zinc/29/84/64/221298464.db2.gz	OSZBTBGYAPLRBJ-UHFFFAOYSA-N	-1	3	355.438	2.122	50	30		FEEAHM
C[C@H](C(=O)[O-])N1CC2(CCC1=O)CCN(Cc1cccc(C#N)c1)CC2	ZINC000091445207	542807991	/nfs/dbraw/zinc/80/79/91/542807991.db2.gz	QJNSKJLYSSQIDN-OAHLLOKOSA-N	-1	3	355.438	2.236	50	30		FEEAHM
COc1ccc(N2C[C@@H](C(=O)Nc3n[n-]c([C@@H]4CCCO4)n3)CC2=O)cc1	ZINC000095474754	542972346	/nfs/dbraw/zinc/97/23/46/542972346.db2.gz	UOYYCYRLTYUMBM-FZMZJTMJSA-N	-1	3	371.397	2.306	50	30		FEEAHM
CCN(CC)c1ccc(C=NNC(=S)NC[C@H]2CCCO2)c([O-])c1	ZINC000254799196	549701980	/nfs/dbraw/zinc/70/19/80/549701980.db2.gz	ZTFQZOPBZUQPDR-OAHLLOKOSA-N	-1	3	350.488	2.215	50	30		FEEAHM
O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)[N-]/C(=N\N=C\c2ccco2)S1	ZINC000009329497	539501625	/nfs/dbraw/zinc/50/16/25/539501625.db2.gz	IOVLFZXNEIGECK-AGZSBTIMSA-N	-1	3	360.370	2.369	50	30		FEEAHM
N#CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1	ZINC000018707814	220232162	/nfs/dbraw/zinc/23/21/62/220232162.db2.gz	UDWZEFSBDVDOSN-UHFFFAOYSA-N	-1	3	357.391	2.274	50	30		FEEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N(C)Cc1c(C)nn(C)c1C)C2	ZINC000067872361	221298827	/nfs/dbraw/zinc/29/88/27/221298827.db2.gz	QBVIXFGVQRMMOP-AWEZNQCLSA-N	-1	3	357.458	2.107	50	30		FEEAHM
COc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(OC)c1	ZINC000012971679	539580313	/nfs/dbraw/zinc/58/03/13/539580313.db2.gz	KSIMRDJHJCYGIE-UHFFFAOYSA-N	-1	3	355.394	2.452	50	30		FEEAHM
COc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1	ZINC000096900131	543000370	/nfs/dbraw/zinc/00/03/70/543000370.db2.gz	VTMPHROQCDZGEN-CQSZACIVSA-N	-1	3	373.368	2.237	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)cc1)CC(=O)N2	ZINC000046074445	570924119	/nfs/dbraw/zinc/92/41/19/570924119.db2.gz	VKUNWUPCBBQAMP-LLVKDONJSA-N	-1	3	374.397	2.252	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccc2c(c1)OCO2	ZINC000018156495	539646972	/nfs/dbraw/zinc/64/69/72/539646972.db2.gz	DMMNFOWFWDIRMO-UHFFFAOYSA-N	-1	3	367.405	2.183	50	30		FEEAHM
Cn1c(=O)cc(Oc2ccccc2/N=C/c2ccc([O-])cc2)n(C)c1=O	ZINC000002273301	204031535	/nfs/dbraw/zinc/03/15/35/204031535.db2.gz	UPOYYGHSYRRBSO-UDWIEESQSA-N	-1	3	351.362	2.333	50	30		FEEAHM
O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000095476872	542973235	/nfs/dbraw/zinc/97/32/35/542973235.db2.gz	NNHHGFFNSBSDQI-UHFFFAOYSA-N	-1	3	370.316	2.397	50	30		FEEAHM
O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000095476872	542973238	/nfs/dbraw/zinc/97/32/38/542973238.db2.gz	NNHHGFFNSBSDQI-UHFFFAOYSA-N	-1	3	370.316	2.397	50	30		FEEAHM
O=S(=O)(N/N=C/c1cc(Br)ccc1[O-])c1ccccc1	ZINC000001215117	539340201	/nfs/dbraw/zinc/34/02/01/539340201.db2.gz	OEMCLQLAWYKPRK-OQLLNIDSSA-N	-1	3	355.213	2.467	50	30	in-vitro	FEEAHM
O=C(CCn1cnc2ccccc2c1=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000026252924	539781582	/nfs/dbraw/zinc/78/15/82/539781582.db2.gz	UGIZGQQFGOLWSQ-UHFFFAOYSA-N	-1	3	352.276	2.212	50	30		FEEAHM
O=C(CCn1cnc2ccccc2c1=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000026252924	539781584	/nfs/dbraw/zinc/78/15/84/539781584.db2.gz	UGIZGQQFGOLWSQ-UHFFFAOYSA-N	-1	3	352.276	2.212	50	30		FEEAHM
N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1	ZINC000032093242	539929010	/nfs/dbraw/zinc/92/90/10/539929010.db2.gz	ZRKHEPHTNODFFB-GOSISDBHSA-N	-1	3	361.405	2.382	50	30		FEEAHM
COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2ccc(O)cc2[O-])c1=O	ZINC000002370713	204036521	/nfs/dbraw/zinc/03/65/21/204036521.db2.gz	DOSPNSZMEITDHM-DNTJNYDQSA-N	-1	3	350.334	2.180	50	30		FEEAHM
COc1ccccc1N1C[C@H](C(=O)Nc2n[n-]c([C@H]3CCCO3)n2)CC1=O	ZINC000095475696	542973358	/nfs/dbraw/zinc/97/33/58/542973358.db2.gz	VDBZGUMRDQJGPD-BXUZGUMPSA-N	-1	3	371.397	2.306	50	30		FEEAHM
O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1n[n-]c([C@H]2CCCO2)n1	ZINC000095475863	542973426	/nfs/dbraw/zinc/97/34/26/542973426.db2.gz	USJUTQNGXGHJRN-CQSZACIVSA-N	-1	3	366.381	2.168	50	30		FEEAHM
Cc1c(C(=O)NCCCN2CCOCC2)oc2c1/C(=N\[O-])CC(C)(C)C2	ZINC000101108433	525609519	/nfs/dbraw/zinc/60/95/19/525609519.db2.gz	QZKRFLKXJYZSMO-STZFKDTASA-N	-1	3	363.458	2.191	50	30		FEEAHM
O=C(NCCc1nc(-c2ccc3n[n-]nc3c2)no1)OCC(F)(F)F	ZINC000328595431	553794569	/nfs/dbraw/zinc/79/45/69/553794569.db2.gz	VBPDPCFAYVRYKS-UHFFFAOYSA-N	-1	3	356.264	2.043	50	30		FEEAHM
C=C(C)C[C@@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F	ZINC000002503852	539349086	/nfs/dbraw/zinc/34/90/86/539349086.db2.gz	VMMMUNRZXHCEOQ-CYBMUJFWSA-N	-1	3	351.346	2.405	50	30		FEEAHM
C=CCSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cc(C)ccc1C	ZINC000004057665	206287526	/nfs/dbraw/zinc/28/75/26/206287526.db2.gz	RTSRRSYBTPIYRS-UHFFFAOYSA-N	-1	3	369.450	2.130	50	30		FEEAHM
COc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2[O-])c(OC)c1	ZINC000017076017	525017520	/nfs/dbraw/zinc/01/75/20/525017520.db2.gz	FFFMYDGRXZWELM-MFOYZWKCSA-N	-1	3	370.814	2.375	50	30		FEEAHM
O=C1[N-]/C(=N/N=C/c2ccc(O)cc2)S[C@H]1Cc1ccccc1[N+](=O)[O-]	ZINC000018209314	539647819	/nfs/dbraw/zinc/64/78/19/539647819.db2.gz	BHWOVSCSVYBXKV-ZNBBLSJYSA-N	-1	3	370.390	2.465	50	30		FEEAHM
COc1ccccc1[C@H]1c2c(=O)[n-]c(=O)[nH]c2NC2=C1C(=O)CC(C)(C)C2	ZINC000001431727	204007429	/nfs/dbraw/zinc/00/74/29/204007429.db2.gz	YGZZOJWGYGJUBA-CQSZACIVSA-N	-1	3	367.405	2.272	50	30		FEEAHM
COc1cccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1	ZINC000004487889	204141137	/nfs/dbraw/zinc/14/11/37/204141137.db2.gz	JEKLMIFBLVJBRL-AWEZNQCLSA-N	-1	3	367.405	2.272	50	30		FEEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)OCc2ccccn2)ccc1F	ZINC000040072555	518956189	/nfs/dbraw/zinc/95/61/89/518956189.db2.gz	VKFUVXUQBQLZIV-UHFFFAOYSA-N	-1	3	350.371	2.042	50	30		FEEAHM
COc1ccc(OC)c(-n2cc([O-])c(-c3nc4ccccc4[nH]3)c2N)c1	ZINC000005012167	539399811	/nfs/dbraw/zinc/39/98/11/539399811.db2.gz	UZCYSGPWCUGFGO-UHFFFAOYSA-N	-1	3	350.378	2.297	50	30		FEEAHM
O=C(C1=C([O-])C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000009110453	539497529	/nfs/dbraw/zinc/49/75/29/539497529.db2.gz	LETXHYIAMNICFT-AWEZNQCLSA-N	-1	3	369.289	2.369	50	30		FEEAHM
CCOc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1	ZINC000018199417	220227981	/nfs/dbraw/zinc/22/79/81/220227981.db2.gz	KRURWLTUXVCWGX-AWEZNQCLSA-N	-1	3	353.378	2.026	50	30		FEEAHM
O=C([O-])c1ccc(N2NC(=C3C=CC=CC3=O)NC2=C2C=CC=CC2=O)cc1	ZINC000100022643	206222048	/nfs/dbraw/zinc/22/20/48/206222048.db2.gz	FMSOAWSKCWYLBB-MXWIWYRXSA-N	-1	3	373.368	2.112	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(C)c2cc(F)ccc21	ZINC000174442349	327327465	/nfs/dbraw/zinc/32/74/65/327327465.db2.gz	HADOQIZDIPTKBW-UHFFFAOYSA-N	-1	3	368.412	2.418	50	30		FEEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2c[nH]c3ccccc23)c1	ZINC000017074098	524875578	/nfs/dbraw/zinc/87/55/78/524875578.db2.gz	GPHKFILHCIUMLK-ODLFYWEKSA-N	-1	3	359.407	2.498	50	30		FEEAHM
CCOc1cccc(/C=N\CCCNC(=O)c2ccc(/C=N\[O-])nc2)c1O	ZINC000005172510	539404598	/nfs/dbraw/zinc/40/45/98/539404598.db2.gz	CWKFLWIHKACWQR-NKOYBLCCSA-N	-1	3	370.409	2.233	50	30		FEEAHM
O=C(CCc1nc(-c2ccncc2)no1)Nc1nnc(C(F)(F)F)[n-]1	ZINC000026252564	539781050	/nfs/dbraw/zinc/78/10/50/539781050.db2.gz	GAXLRBKAAKASOX-UHFFFAOYSA-N	-1	3	353.264	2.489	50	30		FEEAHM
O=C(CCc1nc(-c2ccncc2)no1)Nc1nc(C(F)(F)F)n[n-]1	ZINC000026252564	539781054	/nfs/dbraw/zinc/78/10/54/539781054.db2.gz	GAXLRBKAAKASOX-UHFFFAOYSA-N	-1	3	353.264	2.489	50	30		FEEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3ccc(F)c(Cl)c3)C[C@H]2C1=O	ZINC000072468804	541817375	/nfs/dbraw/zinc/81/73/75/541817375.db2.gz	FOTLGIRLLJPWSE-SJCJKPOMSA-N	-1	3	352.793	2.010	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(CC(C)C)s1	ZINC000039978443	205047476	/nfs/dbraw/zinc/04/74/76/205047476.db2.gz	NBIRHILTDWFVFF-UHFFFAOYSA-N	-1	3	359.455	2.485	50	30		FEEAHM
COc1cc(Cl)cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1[O-]	ZINC000001022621	539336947	/nfs/dbraw/zinc/33/69/47/539336947.db2.gz	SBTSPSYZXVCPTH-CAOOACKPSA-N	-1	3	365.798	2.127	50	30		FEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(CC)cc1	ZINC000004278884	539380370	/nfs/dbraw/zinc/38/03/70/539380370.db2.gz	SEJPSNHHMNRQKB-HNNXBMFYSA-N	-1	3	367.405	2.186	50	30		FEEAHM
CCN(CC)c1ccc(C=NNC(=S)NC[C@@H]2CCCO2)c([O-])c1	ZINC000254799193	549702187	/nfs/dbraw/zinc/70/21/87/549702187.db2.gz	ZTFQZOPBZUQPDR-HNNXBMFYSA-N	-1	3	350.488	2.215	50	30		FEEAHM
N#Cc1cccc(NC(=O)Cn2nc3c4cc(F)ccc4[n-]cc-3c2=O)c1	ZINC000101801060	570823587	/nfs/dbraw/zinc/82/35/87/570823587.db2.gz	CWGBRSSIFJJBII-UHFFFAOYSA-N	-1	3	361.336	2.479	50	30		FEEAHM
COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)ccc1O	ZINC000017781847	539643214	/nfs/dbraw/zinc/64/32/14/539643214.db2.gz	PGZYBLSMZMJSLO-CYBMUJFWSA-N	-1	3	355.350	2.167	50	30		FEEAHM
COC(=O)C1=C(C(C)=O)[C@@H](c2cccc(Cl)c2)c2c(=O)[n-]c(C)nc2O1	ZINC000066089415	541280955	/nfs/dbraw/zinc/28/09/55/541280955.db2.gz	OZGXQIIHOSBTKA-CYBMUJFWSA-N	-1	3	374.780	2.272	50	30		FEEAHM
N=C(Nc1ccc2c(c1)OCCO2)Nc1nc(-c2ccccc2)cc(=O)[n-]1	ZINC000004654391	207035697	/nfs/dbraw/zinc/03/56/97/207035697.db2.gz	JEBZCLIHDXMYDF-UHFFFAOYSA-N	-1	3	363.377	2.266	50	30		FEEAHM
C[C@@H](C(=O)[O-])N1CC2(CCC1=O)CCN(Cc1ccc(C#N)cc1)CC2	ZINC000091986323	209008974	/nfs/dbraw/zinc/00/89/74/209008974.db2.gz	LDGIZVIHURVTPC-HNNXBMFYSA-N	-1	3	355.438	2.236	50	30		FEEAHM
COc1ccccc1N1C[C@H](C(=O)Nc2n[n-]c([C@@H]3CCCO3)n2)CC1=O	ZINC000095475694	209057098	/nfs/dbraw/zinc/05/70/98/209057098.db2.gz	VDBZGUMRDQJGPD-RISCZKNCSA-N	-1	3	371.397	2.306	50	30		FEEAHM
CCOc1cccc(/C=N\[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1O	ZINC000017075039	521317181	/nfs/dbraw/zinc/31/71/81/521317181.db2.gz	XUIFNAGFIAXLPA-YBEGLDIGSA-N	-1	3	365.367	2.012	50	30		FEEAHM
COc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc(OC)c1[O-]	ZINC000028912745	539839908	/nfs/dbraw/zinc/83/99/08/539839908.db2.gz	VKRHYVNNVMPULF-KPKJPENVSA-N	-1	3	360.387	2.463	50	30		FEEAHM
COc1cc(C=NNc2cnnc(=O)[n-]2)ccc1OCCc1ccccc1	ZINC000003947301	521992282	/nfs/dbraw/zinc/99/22/82/521992282.db2.gz	FNNLDWAUNOFGPY-UDWIEESQSA-N	-1	3	365.393	2.241	50	30		FEEAHM
COc1ccc([N+](=O)[O-])cc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000012914830	539578406	/nfs/dbraw/zinc/57/84/06/539578406.db2.gz	UNZAOQXATOGLTO-UHFFFAOYSA-N	-1	3	370.365	2.352	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCOc2ccccc21	ZINC000014159424	539597556	/nfs/dbraw/zinc/59/75/56/539597556.db2.gz	JOCFCPUBGZRXFW-KRWDZBQOSA-N	-1	3	351.406	2.436	50	30		FEEAHM
COc1ccc(C(=O)Oc2ccc(C=NNc3nc([O-])cs3)cc2)cc1	ZINC000004690174	523774855	/nfs/dbraw/zinc/77/48/55/523774855.db2.gz	XSUNLQRXSSKUGH-VXLYETTFSA-N	-1	3	369.402	2.467	50	30		FEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(Cl)cc1	ZINC000004278888	539380813	/nfs/dbraw/zinc/38/08/13/539380813.db2.gz	XPVWQULBPSBCOQ-ZDUSSCGKSA-N	-1	3	373.796	2.277	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1	ZINC000005165114	539403151	/nfs/dbraw/zinc/40/31/51/539403151.db2.gz	QYMIHXCJHUIJEW-UHFFFAOYSA-N	-1	3	364.449	2.145	50	30		FEEAHM
Cc1cccc2c(=O)n(CC(=O)Nc3nnc(-c4ccco4)[n-]3)cnc12	ZINC000012893190	539579013	/nfs/dbraw/zinc/57/90/13/539579013.db2.gz	NHIGWXMEJBZZHJ-UHFFFAOYSA-N	-1	3	350.338	2.371	50	30		FEEAHM
Cc1cccc2c(=O)n(CC(=O)Nc3nc(-c4ccco4)n[n-]3)cnc12	ZINC000012893190	539579016	/nfs/dbraw/zinc/57/90/16/539579016.db2.gz	NHIGWXMEJBZZHJ-UHFFFAOYSA-N	-1	3	350.338	2.371	50	30		FEEAHM
Cc1cccc2c(=O)n(CC(=O)Nc3n[n-]c(-c4ccco4)n3)cnc12	ZINC000012893190	539579019	/nfs/dbraw/zinc/57/90/19/539579019.db2.gz	NHIGWXMEJBZZHJ-UHFFFAOYSA-N	-1	3	350.338	2.371	50	30		FEEAHM
O=C(Nc1nnc(-c2ccccn2)[n-]1)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000053528398	540541506	/nfs/dbraw/zinc/54/15/06/540541506.db2.gz	XBXMWWFHBVIFLF-UHFFFAOYSA-N	-1	3	351.370	2.067	50	30		FEEAHM
O=C(Nc1nc(-c2ccccn2)n[n-]1)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000053528398	540541510	/nfs/dbraw/zinc/54/15/10/540541510.db2.gz	XBXMWWFHBVIFLF-UHFFFAOYSA-N	-1	3	351.370	2.067	50	30		FEEAHM
O=C(Nc1n[n-]c(-c2ccccn2)n1)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000053528398	540541513	/nfs/dbraw/zinc/54/15/13/540541513.db2.gz	XBXMWWFHBVIFLF-UHFFFAOYSA-N	-1	3	351.370	2.067	50	30		FEEAHM
C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)Cc1ccc([O-])c(F)c1	ZINC000077470737	132187130	/nfs/dbraw/zinc/18/71/30/132187130.db2.gz	YKTVUFIOABDSFZ-ZDUSSCGKSA-N	-1	3	367.380	2.209	50	30		FEEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(CC)cc1	ZINC000004278885	539380822	/nfs/dbraw/zinc/38/08/22/539380822.db2.gz	SEJPSNHHMNRQKB-OAHLLOKOSA-N	-1	3	367.405	2.186	50	30		FEEAHM
C=CCN1C(=O)N/C(=C/c2ccc([O-])c(I)c2)C1=O	ZINC000004690005	539390225	/nfs/dbraw/zinc/39/02/25/539390225.db2.gz	IRAATEZKMLDOCS-JXMROGBWSA-N	-1	3	370.146	2.076	50	30		FEEAHM
COc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1	ZINC000096900130	209160717	/nfs/dbraw/zinc/16/07/17/209160717.db2.gz	VTMPHROQCDZGEN-AWEZNQCLSA-N	-1	3	373.368	2.237	50	30		FEEAHM
CCS(=O)(=O)c1ccc(OC)c([N-]N=C2C(=O)CC(C)(C)CC2=O)c1	ZINC000004320747	207013895	/nfs/dbraw/zinc/01/38/95/207013895.db2.gz	LCQHYTWPBVXYSC-UHFFFAOYSA-N	-1	3	366.439	2.215	50	30		FEEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1cccc(Cl)c1	ZINC000005091821	207080987	/nfs/dbraw/zinc/08/09/87/207080987.db2.gz	YEUPHLRFYXXABW-UHFFFAOYSA-N	-1	3	352.781	2.293	50	30		FEEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1ccccc1Cl	ZINC000009088428	207256407	/nfs/dbraw/zinc/25/64/07/207256407.db2.gz	VKDFZFCSFCVCJE-UHFFFAOYSA-N	-1	3	352.781	2.293	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccccc1CN(C)C	ZINC000009917363	207289830	/nfs/dbraw/zinc/28/98/30/207289830.db2.gz	YBXKUFZFKIUHTG-UHFFFAOYSA-N	-1	3	366.465	2.174	50	30		FEEAHM
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1	ZINC000040286782	540009165	/nfs/dbraw/zinc/00/91/65/540009165.db2.gz	BYBNKTUOTPIHBV-LJQANCHMSA-N	-1	3	368.437	2.390	50	30		FEEAHM
C=CC[N-]S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC	ZINC000040450348	540010260	/nfs/dbraw/zinc/01/02/60/540010260.db2.gz	PLRIEEHBBOTNCW-UHFFFAOYSA-N	-1	3	373.272	2.213	50	30		FEEAHM
Cc1c(C#N)c([N-]C(=O)c2nn(C)cc2Cl)sc1C(=O)N(C)C	ZINC000002781057	206933946	/nfs/dbraw/zinc/93/39/46/206933946.db2.gz	CEVOSLJFQKFEBS-UHFFFAOYSA-N	-1	3	351.819	2.269	50	30		FEEAHM
C[C@@H]([N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)OCC#N	ZINC000003340775	539363998	/nfs/dbraw/zinc/36/39/98/539363998.db2.gz	JHTHJMOAQXUBRQ-SSDOTTSWSA-N	-1	3	370.736	2.092	50	30		FEEAHM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccncc3)c2C)C(=O)[N-]C1=S	ZINC000009311827	539500251	/nfs/dbraw/zinc/50/02/51/539500251.db2.gz	XQPCBRHKOCZGNW-LFIBNONCSA-N	-1	3	366.446	2.302	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1F)CC(=O)N2	ZINC000046074437	570924029	/nfs/dbraw/zinc/92/40/29/570924029.db2.gz	AZFJLYWTAWCOBF-VIFPVBQESA-N	-1	3	374.397	2.252	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)cc1)CC(=O)N2	ZINC000046074408	570924258	/nfs/dbraw/zinc/92/42/58/570924258.db2.gz	HEWDDHUIWKGIOB-LBPRGKRZSA-N	-1	3	370.434	2.421	50	30		FEEAHM
C=CCC(O)(CC=C)C[N-]S(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Cl	ZINC000670437806	571347357	/nfs/dbraw/zinc/34/73/57/571347357.db2.gz	GEGKHIGPFUWQPR-UHFFFAOYSA-N	-1	3	371.846	2.084	50	30		FEEAHM
C=CCN1CC[C@@]2(CN(Cc3ccc(C(=O)[O-])cc3)CCN2C)CCC1=O	ZINC000107417527	210139975	/nfs/dbraw/zinc/13/99/75/210139975.db2.gz	NEBMXBUBANOFGF-OAQYLSRUSA-N	-1	3	371.481	2.070	50	30		FEEAHM
COc1cc(=NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)[n-]n1C	ZINC000529067781	539800407	/nfs/dbraw/zinc/80/04/07/539800407.db2.gz	IFPKSOFBRUXZFG-UHFFFAOYSA-N	-1	3	355.398	2.128	50	30		FEEAHM
N#Cc1c(N)nc(-c2cc(C(=O)[O-])n[nH]2)cc1-c1cccn1-c1ccncc1	ZINC000072162537	541792477	/nfs/dbraw/zinc/79/24/77/541792477.db2.gz	JDWITHCUKGWXTN-UHFFFAOYSA-N	-1	3	371.360	2.476	50	30		FEEAHM
N#Cc1c(N)nc(-c2cc(C(=O)[O-])n[n-]2)cc1-c1cccn1-c1cc[nH+]cc1	ZINC000072162537	541792480	/nfs/dbraw/zinc/79/24/80/541792480.db2.gz	JDWITHCUKGWXTN-UHFFFAOYSA-N	-1	3	371.360	2.476	50	30		FEEAHM
O=C1c2ccccc2C2=C1[C@H](c1ccccc1F)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201198	211195549	/nfs/dbraw/zinc/19/55/49/211195549.db2.gz	UCOQYMKWHBPZBS-ZDUSSCGKSA-N	-1	3	361.332	2.367	50	30		FEEAHM
C[C@](C#N)(NC(=O)CN(Cc1ccccc1[O-])C[C@H]1CCCO1)C1CC1	ZINC000246276693	525135502	/nfs/dbraw/zinc/13/55/02/525135502.db2.gz	SLTSERDVHMBIKL-YLJYHZDGSA-N	-1	3	357.454	2.182	50	30		FEEAHM
O=C1[N-]/C(=N/N=C\c2ccc(O)cc2)S[C@H]1Cc1ccccc1[N+](=O)[O-]	ZINC000005171044	527040741	/nfs/dbraw/zinc/04/07/41/527040741.db2.gz	BHWOVSCSVYBXKV-PACYTGELSA-N	-1	3	370.390	2.465	50	30		FEEAHM
C=CCNC(=O)c1cc(-c2ccccc2)nc2c1c(=O)[n-]c(=O)n2CCC	ZINC000009996240	210137487	/nfs/dbraw/zinc/13/74/87/210137487.db2.gz	ZHTJVNPGGQBHAO-UHFFFAOYSA-N	-1	3	364.405	2.078	50	30		FEEAHM
COc1ccccc1[C@@H]1c2c(=O)[n-]c(=O)[nH]c2NC2=C1C(=O)CC(C)(C)C2	ZINC000001431728	210353047	/nfs/dbraw/zinc/35/30/47/210353047.db2.gz	YGZZOJWGYGJUBA-AWEZNQCLSA-N	-1	3	367.405	2.272	50	30		FEEAHM
Cc1c(/N=C/c2c([O-])c(C)ncc2CO)c(=O)n(-c2ccccc2)n1C	ZINC000100741201	222251073	/nfs/dbraw/zinc/25/10/73/222251073.db2.gz	MLLDQYMCASOQGF-UFFVCSGVSA-N	-1	3	352.394	2.136	50	30		FEEAHM
O=C(C1=C([O-])C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000102615553	222301202	/nfs/dbraw/zinc/30/12/02/222301202.db2.gz	HKIOCZJNXCCSMO-MRPLLJTBSA-N	-1	3	369.289	2.212	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1)CC(=O)N2	ZINC000046074396	570924134	/nfs/dbraw/zinc/92/41/34/570924134.db2.gz	HCHOQNDTUPYFHW-LLVKDONJSA-N	-1	3	356.407	2.113	50	30		FEEAHM
CSc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1	ZINC000018199484	211194013	/nfs/dbraw/zinc/19/40/13/211194013.db2.gz	DTFLXCQGJIWIBE-CYBMUJFWSA-N	-1	3	355.419	2.350	50	30		FEEAHM
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2[O-])c1	ZINC000017073536	211177010	/nfs/dbraw/zinc/17/70/10/211177010.db2.gz	WQIRQJXGZRHCNK-NVNXTCNLSA-N	-1	3	355.759	2.266	50	30		FEEAHM
COc1cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)cc(OC)c1[O-]	ZINC000096792624	222130553	/nfs/dbraw/zinc/13/05/53/222130553.db2.gz	VKRHYVNNVMPULF-GHXNOFRVSA-N	-1	3	360.387	2.463	50	30		FEEAHM
COc1cc(Cl)cc(C=NNC2=NS(=O)(=O)c3ccccc32)c1[O-]	ZINC000252627802	549674965	/nfs/dbraw/zinc/67/49/65/549674965.db2.gz	SBTSPSYZXVCPTH-UHFFFAOYSA-N	-1	3	365.798	2.127	50	30		FEEAHM
CC(C)ON(CC(=O)N[O-])S(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000003818628	539373309	/nfs/dbraw/zinc/37/33/09/539373309.db2.gz	PHGLPDURIUEELR-UHFFFAOYSA-N	-1	3	364.423	2.190	50	30	in-vitro	FEEAHM
C=CCNS(=O)(=O)c1cc(C(=O)Nc2ncccc2[O-])ccc1Cl	ZINC000012786998	210142743	/nfs/dbraw/zinc/14/27/43/210142743.db2.gz	ZIWLNWKTZMDWQP-UHFFFAOYSA-N	-1	3	367.814	2.157	50	30		FEEAHM
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccccc1[O-]	ZINC000009038897	210136299	/nfs/dbraw/zinc/13/62/99/210136299.db2.gz	AKVLDEAKNGTKFZ-CYBMUJFWSA-N	-1	3	374.466	2.224	50	30		FEEAHM
C=CC[C@@]1(C(=O)[O-])CCCN(Cc2cnc(N3CCOCC3)s2)C1	ZINC000091987102	210073310	/nfs/dbraw/zinc/07/33/10/210073310.db2.gz	CZMZERDYYFRZQN-QGZVFWFLSA-N	-1	3	351.472	2.223	50	30		FEEAHM
C=CCC[C@@H](CN1CCC(C(=O)[O-])CC1)Oc1ccnc(OC)c1C#N	ZINC000072431299	541812432	/nfs/dbraw/zinc/81/24/32/541812432.db2.gz	SDJOYTZDVWEJMH-HNNXBMFYSA-N	-1	3	359.426	2.472	50	30		FEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc2c(c1)OCCO2	ZINC000012914151	211007060	/nfs/dbraw/zinc/00/70/60/211007060.db2.gz	XIMZDFUVISKIQV-UHFFFAOYSA-N	-1	3	353.378	2.206	50	30		FEEAHM
COc1ccccc1-c1nc(NC(=O)CNC(=O)C=Cc2ccco2)n[n-]1	ZINC000096308885	542997974	/nfs/dbraw/zinc/99/79/74/542997974.db2.gz	SWZPYKKYKOACLB-HJWRWDBZSA-N	-1	3	367.365	2.491	50	30		FEEAHM
CNC(=O)N([O-])[C@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C	ZINC000004795119	539392879	/nfs/dbraw/zinc/39/28/79/539392879.db2.gz	SCRKGNWPTAUYHH-UDPFGDFPSA-N	-1	3	368.484	2.498	50	30		FEEAHM
COc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000000949122	210293771	/nfs/dbraw/zinc/29/37/71/210293771.db2.gz	IBEHWIJZTXNDPW-CQSZACIVSA-N	-1	3	367.405	2.272	50	30	biogenic	FEEAHM
N#Cc1c(=O)[nH]c2[nH]c(=O)[n-]c(=O)c2c1-c1ccc(Br)s1	ZINC000003079483	539359500	/nfs/dbraw/zinc/35/95/00/539359500.db2.gz	XEJZRLHZGOYTDN-UHFFFAOYSA-N	-1	3	365.168	2.044	50	30		FEEAHM
Cc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1[O-]	ZINC000017056698	211176368	/nfs/dbraw/zinc/17/63/68/211176368.db2.gz	FOXBUMQNGQBGBU-QGMBQPNBSA-N	-1	3	374.194	2.349	50	30		FEEAHM
O=C(Nc1ccccc1[O-])C(=C1Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-]	ZINC000100788645	543025898	/nfs/dbraw/zinc/02/58/98/543025898.db2.gz	XYEMLKYQWAIVGE-YPKPFQOOSA-N	-1	3	357.282	2.222	50	30		FEEAHM
C#Cc1cccc([N-]S(=O)(=O)c2ccc(OCCC(=O)OC)cc2)c1	ZINC000058004688	518366042	/nfs/dbraw/zinc/36/60/42/518366042.db2.gz	HGBFIDNUABEYOG-UHFFFAOYSA-N	-1	3	359.403	2.411	50	30		FEEAHM
COc1ccc(C(=O)Oc2ccccc2C=NNc2nc([O-])cs2)cc1	ZINC000004682572	523776907	/nfs/dbraw/zinc/77/69/07/523776907.db2.gz	VDJZSVMHVPNSBF-VXLYETTFSA-N	-1	3	369.402	2.467	50	30		FEEAHM
C=CCNC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1)c1ccco1	ZINC000003032714	539358851	/nfs/dbraw/zinc/35/88/51/539358851.db2.gz	NKFFRVIYGFWIJV-HNNXBMFYSA-N	-1	3	364.423	2.000	50	30		FEEAHM
C=CCN1C(=O)N/C(=C/c2cc(Br)c([O-])c(OC)c2)C1=O	ZINC000004689586	539390443	/nfs/dbraw/zinc/39/04/43/539390443.db2.gz	QLPFUBDZDNNNSD-UXBLZVDNSA-N	-1	3	353.172	2.242	50	30		FEEAHM
N#Cc1ccccc1-c1ccc(COC(=O)CC[C@H]2NC(=O)[N-]C2=O)cc1	ZINC000023459635	539714890	/nfs/dbraw/zinc/71/48/90/539714890.db2.gz	VKBQWYRALNDFFO-QGZVFWFLSA-N	-1	3	363.373	2.257	50	30		FEEAHM
C=C(C)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1	ZINC000040286781	540009199	/nfs/dbraw/zinc/00/91/99/540009199.db2.gz	BYBNKTUOTPIHBV-IBGZPJMESA-N	-1	3	368.437	2.390	50	30		FEEAHM
COC(=O)c1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)ccc1[O-]	ZINC000071751161	221362106	/nfs/dbraw/zinc/36/21/06/221362106.db2.gz	KCFJMCOXBYSNDW-UHFFFAOYSA-N	-1	3	363.377	2.404	50	30		FEEAHM
O=C(C1=C([O-])C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000102615547	222301574	/nfs/dbraw/zinc/30/15/74/222301574.db2.gz	HKIOCZJNXCCSMO-SXWSKBOKSA-N	-1	3	369.289	2.212	50	30		FEEAHM
Cn1c(=O)cc(Oc2ccccc2/N=C/c2ccccc2[O-])n(C)c1=O	ZINC000002345629	539346665	/nfs/dbraw/zinc/34/66/65/539346665.db2.gz	QKFDENATFVUMAM-UDWIEESQSA-N	-1	3	351.362	2.333	50	30		FEEAHM
CCOc1cc(/C=C/C(=O)OCC(=O)N(C)CCC#N)cc(Cl)c1[O-]	ZINC000003391261	539365007	/nfs/dbraw/zinc/36/50/07/539365007.db2.gz	MBWZCMUROFTTSR-AATRIKPKSA-N	-1	3	366.801	2.373	50	30		FEEAHM
O=C1c2ccccc2C2=C1[C@H](c1ccc(F)cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018142378	220225366	/nfs/dbraw/zinc/22/53/66/220225366.db2.gz	BOCNSTMQSGVTTA-ZDUSSCGKSA-N	-1	3	361.332	2.367	50	30		FEEAHM
CC(C)NC([O-])=NS(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2	ZINC000019815472	519664634	/nfs/dbraw/zinc/66/46/34/519664634.db2.gz	KUUDCXGUWLYZPK-SCRDCRAPSA-N	-1	3	352.460	2.283	50	30		FEEAHM
CC(C)NC(=O)[N-]S(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2	ZINC000019815472	519664636	/nfs/dbraw/zinc/66/46/36/519664636.db2.gz	KUUDCXGUWLYZPK-SCRDCRAPSA-N	-1	3	352.460	2.283	50	30		FEEAHM
CC(C)NC(=O)N=S(=O)([O-])c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2	ZINC000019815472	519664639	/nfs/dbraw/zinc/66/46/39/519664639.db2.gz	KUUDCXGUWLYZPK-SCRDCRAPSA-N	-1	3	352.460	2.283	50	30		FEEAHM
N#CCOC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1	ZINC000006228433	526473095	/nfs/dbraw/zinc/47/30/95/526473095.db2.gz	UYBVMZKZVKFNMI-UHFFFAOYSA-N	-1	3	364.810	2.499	50	30		FEEAHM
N#CC1(C[N-]S(=O)(=O)c2cccnc2OCC(F)F)CCCCC1	ZINC000585123401	571124564	/nfs/dbraw/zinc/12/45/64/571124564.db2.gz	CFMPOOWDMOSIEX-UHFFFAOYSA-N	-1	3	359.398	2.478	50	30		FEEAHM
CN=c1scc(-c2ccc(O)cc2[O-])n1N=Cc1c(C)nn(C)c1C	ZINC000254508172	672880402	/nfs/dbraw/zinc/88/04/02/672880402.db2.gz	FBCWTKOHRFHKMR-UHFFFAOYSA-N	-1	3	357.439	2.391	50	30		FEEAHM
N#CC1=C([O-])NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCCC2	ZINC000002348075	539346814	/nfs/dbraw/zinc/34/68/14/539346814.db2.gz	VVESPOLSCWHYJI-GOSISDBHSA-N	-1	3	365.481	2.133	50	30		FEEAHM
C/C(=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	ZINC000015934528	220172122	/nfs/dbraw/zinc/17/21/22/220172122.db2.gz	AXPITIZLRNGWOI-MHWRWJLKSA-N	-1	3	363.351	2.026	50	30		FEEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cc(F)ccc3Cl)C[C@H]2C1=O	ZINC000077489857	542387941	/nfs/dbraw/zinc/38/79/41/542387941.db2.gz	IGBGUCVETHTSSL-GUYCJALGSA-N	-1	3	352.793	2.010	50	30		FEEAHM
O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1n[n-]c([C@@H]2CCCO2)n1	ZINC000095475862	542973000	/nfs/dbraw/zinc/97/30/00/542973000.db2.gz	USJUTQNGXGHJRN-AWEZNQCLSA-N	-1	3	366.381	2.168	50	30		FEEAHM
C=CCN1CC2(CCC1=O)CCN(C(=O)Cc1ccc([O-])c(F)c1)CC2	ZINC000091526357	518857285	/nfs/dbraw/zinc/85/72/85/518857285.db2.gz	NUBFNVRTQJVPKN-UHFFFAOYSA-N	-1	3	360.429	2.491	50	30		FEEAHM
COc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000000949123	219345619	/nfs/dbraw/zinc/34/56/19/219345619.db2.gz	IBEHWIJZTXNDPW-AWEZNQCLSA-N	-1	3	367.405	2.272	50	30	biogenic	FEEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(F)cc1	ZINC000004201569	219554703	/nfs/dbraw/zinc/55/47/03/219554703.db2.gz	WCCZLHNYNNHDBD-ZDUSSCGKSA-N	-1	3	355.369	2.403	50	30	biogenic	FEEAHM
COc1ccc(C=C([O-])NC(N)=Nc2nc3ccccc3o2)cc1OC	ZINC000005894188	523886987	/nfs/dbraw/zinc/88/69/87/523886987.db2.gz	HFBQDNKXIDJIBH-UHFFFAOYSA-N	-1	3	354.366	2.341	50	30		FEEAHM
C[C@@](C#N)(NC(=O)CN(Cc1ccccc1[O-])C[C@H]1CCCO1)C1CC1	ZINC000246276677	525737879	/nfs/dbraw/zinc/73/78/79/525737879.db2.gz	SLTSERDVHMBIKL-XLIONFOSSA-N	-1	3	357.454	2.182	50	30		FEEAHM
CCOc1ccc(C=NN=c2cc(C)[nH]c(N3CCOCC3)n2)c([O-])c1	ZINC000004858191	539394148	/nfs/dbraw/zinc/39/41/48/539394148.db2.gz	MYUUTHOLRQRKJO-XDHOZWIPSA-N	-1	3	357.414	2.172	50	30		FEEAHM
N#Cc1ccccc1-c1ccc(COC(=O)CC[C@@H]2NC(=O)[N-]C2=O)cc1	ZINC000023459632	539714769	/nfs/dbraw/zinc/71/47/69/539714769.db2.gz	VKBQWYRALNDFFO-KRWDZBQOSA-N	-1	3	363.373	2.257	50	30		FEEAHM
CSc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1	ZINC000018199486	220228215	/nfs/dbraw/zinc/22/82/15/220228215.db2.gz	DTFLXCQGJIWIBE-ZDUSSCGKSA-N	-1	3	355.419	2.350	50	30		FEEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1F)CC(=O)N2	ZINC000046074440	570924199	/nfs/dbraw/zinc/92/41/99/570924199.db2.gz	AZFJLYWTAWCOBF-SECBINFHSA-N	-1	3	374.397	2.252	50	30		FEEAHM
CCCCCCCc1c(O)nc(SCCN2CCOCC2)[n-]c1=O	ZINC000001813864	539343921	/nfs/dbraw/zinc/34/39/21/539343921.db2.gz	OZZIJTXTYXPEJY-UHFFFAOYSA-N	-1	3	355.504	2.413	50	30		FEEAHM
Cc1c(C=Nc2nc3ccccc3c(=O)[n-]2)n(C)n(-c2ccccc2)c1=O	ZINC000002546617	539349166	/nfs/dbraw/zinc/34/91/66/539349166.db2.gz	GBPOWEQHWWGCMA-CIAFOILYSA-N	-1	3	359.389	2.472	50	30		FEEAHM
CCOc1cc(/C=C\C(=O)OCC(=O)N(C)CCC#N)cc(Cl)c1[O-]	ZINC000006911665	539440828	/nfs/dbraw/zinc/44/08/28/539440828.db2.gz	MBWZCMUROFTTSR-WAYWQWQTSA-N	-1	3	366.801	2.373	50	30		FEEAHM
O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)ccc1[O-]	ZINC000013571324	220076297	/nfs/dbraw/zinc/07/62/97/220076297.db2.gz	AXUGHPITUOMWNG-CAOOACKPSA-N	-1	3	360.167	2.040	50	30		FEEAHM
O=C1[N-]/C(=N/N=C/c2ccc(O)cc2)S[C@@H]1Cc1ccccc1[N+](=O)[O-]	ZINC000018209311	220228118	/nfs/dbraw/zinc/22/81/18/220228118.db2.gz	BHWOVSCSVYBXKV-BFERYNQYSA-N	-1	3	370.390	2.465	50	30		FEEAHM
C=CCN(C(=O)CSc1nc2c(nc[n-]c2=O)n1CC)c1ccccc1	ZINC000012413703	263371296	/nfs/dbraw/zinc/37/12/96/263371296.db2.gz	IPELEXNOSJVRKU-UHFFFAOYSA-N	-1	3	369.450	2.451	50	30	biogenic,in-vitro	FEEAHM
Cc1nnc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccccc3)n2)s1	ZINC000018251506	263373440	/nfs/dbraw/zinc/37/34/40/263373440.db2.gz	CEUDOIQOVHDHFX-UHFFFAOYSA-N	-1	3	373.467	2.280	50	30		FEEAHM
C=CCNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F	ZINC000022689206	518915593	/nfs/dbraw/zinc/91/55/93/518915593.db2.gz	SSVYYTRYBANHPH-MRXNPFEDSA-N	-1	3	362.426	2.018	50	30		FEEAHM
C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccnc2)c1	ZINC000003419575	518934303	/nfs/dbraw/zinc/93/43/03/518934303.db2.gz	NNJMLWZQBQHIME-UHFFFAOYSA-N	-1	3	365.842	2.129	50	30		FEEAHM
COC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2cccc3ccccc32)n1	ZINC000020028207	523364730	/nfs/dbraw/zinc/36/47/30/523364730.db2.gz	XYMMOJDWIDWXDS-UHFFFAOYSA-N	-1	3	351.366	2.109	50	30		FEEAHM
O=C(C1=C([O-])C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000009110452	539497952	/nfs/dbraw/zinc/49/79/52/539497952.db2.gz	LETXHYIAMNICFT-CQSZACIVSA-N	-1	3	369.289	2.369	50	30		FEEAHM
Cn1ccnc1[C@@H]([N-]S(=O)(=O)c1cccc(C#N)c1)c1ccccc1F	ZINC000008746392	219868577	/nfs/dbraw/zinc/86/85/77/219868577.db2.gz	DNKJICMGNYNCII-KRWDZBQOSA-N	-1	3	370.409	2.499	50	30		FEEAHM
O=c1c(C=NCCO)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000230196651	548759321	/nfs/dbraw/zinc/75/93/21/548759321.db2.gz	STAVAFRSGQNSLT-WSVATBPTSA-N	-1	3	356.329	2.205	50	30		FEEAHM
CCOc1ccccc1N1CC(=O)C(c2nc3ccccc3c(=O)[n-]2)=C1N	ZINC000009010063	539495794	/nfs/dbraw/zinc/49/57/94/539495794.db2.gz	BEAXNYQXJFAGCO-UHFFFAOYSA-N	-1	3	362.389	2.038	50	30		FEEAHM
CS(=O)(=O)[N-]c1c[nH]nc1[C@H]1CCCN(c2cccc(F)c2C#N)C1	ZINC000095999520	542986170	/nfs/dbraw/zinc/98/61/70/542986170.db2.gz	GBPQPQSKEOKITC-NSHDSACASA-N	-1	3	363.418	2.176	50	30		FEEAHM
CO[C@@H]1COCC[C@H]1[N-]S(=O)(=O)c1sc2ccc(C#N)cc2c1C	ZINC000218596193	548688969	/nfs/dbraw/zinc/68/89/69/548688969.db2.gz	HCISTKDJJIPNJC-ZIAGYGMSSA-N	-1	3	366.464	2.164	50	30		FEEAHM