smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1CCCCCC1	ZINC000007673810	204303169	/nfs/dbraw/zinc/30/31/69/204303169.db2.gz	VYORESPZKCXTSN-UHFFFAOYSA-N	-1	3	359.426	1.742	50	30		FDEAHM
O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@H]1CC(=O)N(CC(F)(F)F)C1	ZINC000048237637	221002371	/nfs/dbraw/zinc/00/23/71/221002371.db2.gz	ANWJGDLMRNTMMY-QMMMGPOBSA-N	-1	3	354.292	1.866	50	30		FDEAHM
O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@H]1CC(=O)N(CC(F)(F)F)C1	ZINC000048237637	221002374	/nfs/dbraw/zinc/00/23/74/221002374.db2.gz	ANWJGDLMRNTMMY-QMMMGPOBSA-N	-1	3	354.292	1.866	50	30		FDEAHM
O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@H]1CC(=O)N(CC(F)(F)F)C1	ZINC000048237637	221002375	/nfs/dbraw/zinc/00/23/75/221002375.db2.gz	ANWJGDLMRNTMMY-QMMMGPOBSA-N	-1	3	354.292	1.866	50	30		FDEAHM
C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ccc2n[n-]nc2c1	ZINC000082107354	132194840	/nfs/dbraw/zinc/19/48/40/132194840.db2.gz	SNZQMBMURXNKFN-LBPRGKRZSA-N	-1	3	360.377	1.707	50	30		FDEAHM
C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ccc2n[n-]nc2c1	ZINC000082107353	132195075	/nfs/dbraw/zinc/19/50/75/132195075.db2.gz	SNZQMBMURXNKFN-GFCCVEGCSA-N	-1	3	360.377	1.707	50	30		FDEAHM
C=C(C)CN1CCN(C[C@@H](CC(=O)NCc2ccccc2)C(=O)[O-])CC1	ZINC000071281156	518605192	/nfs/dbraw/zinc/60/51/92/518605192.db2.gz	DTCKVBKDWCUSBD-GOSISDBHSA-N	-1	3	359.470	1.587	50	30		FDEAHM
C=CCN1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@]2(C(=O)[O-])C1	ZINC000091781485	524783161	/nfs/dbraw/zinc/78/31/61/524783161.db2.gz	JEVPKTCCJXCICU-RHSMWYFYSA-N	-1	3	350.440	1.188	50	30		FDEAHM
COC(=O)c1cccc(C#Cc2cccc(NC([O-])=NOCC(N)=O)c2)c1	ZINC000095460869	525070940	/nfs/dbraw/zinc/07/09/40/525070940.db2.gz	SVNQXKFEOWTJOY-UHFFFAOYSA-N	-1	3	367.361	1.411	50	30		FDEAHM
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[N-]OCC(N)=O)c2)c1	ZINC000095460869	525070959	/nfs/dbraw/zinc/07/09/59/525070959.db2.gz	SVNQXKFEOWTJOY-UHFFFAOYSA-N	-1	3	367.361	1.411	50	30		FDEAHM
O=C(C[C@@H]1SC(N=Nc2csc(=O)[n-]2)NC1=O)Nc1ccccc1	ZINC000012378590	263370971	/nfs/dbraw/zinc/37/09/71/263370971.db2.gz	FIGOVWQUICFBRE-VIFPVBQESA-N	-1	3	363.424	1.373	50	30		FDEAHM
CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc([N+](=O)[O-])o1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000100144895	525211831	/nfs/dbraw/zinc/21/18/31/525211831.db2.gz	FDVQVYZQAQUTFQ-NSHDSACASA-N	-1	3	372.337	1.765	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc(OC)c1	ZINC000013471068	518659260	/nfs/dbraw/zinc/65/92/60/518659260.db2.gz	GUAPHWYKGRDGRA-AWEZNQCLSA-N	-1	3	369.377	1.632	50	30		FDEAHM
CC(=O)[N-][C@H](N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000097950958	525197800	/nfs/dbraw/zinc/19/78/00/525197800.db2.gz	RVHKHGCTGWZBIT-MRVPVSSYSA-N	-1	3	358.229	1.952	50	30		FDEAHM
COc1cc(Br)cc(C=NNc2[nH]c(=O)nnc2C)c1[O-]	ZINC000004368061	206175902	/nfs/dbraw/zinc/17/59/02/206175902.db2.gz	SJCRQDPECUJHGP-LHHJGKSTSA-N	-1	3	354.164	1.396	50	30		FDEAHM
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@@H]1COCC[C@H]1O	ZINC000218266259	206369222	/nfs/dbraw/zinc/36/92/22/206369222.db2.gz	ZGKIOIYOWOXVLV-CHWSQXEVSA-N	-1	3	352.437	1.510	50	30		FDEAHM
CCc1nnc(N=NCc2cc(Br)c([O-])c(OC)c2)n1N	ZINC000006359387	522757697	/nfs/dbraw/zinc/75/76/97/522757697.db2.gz	OUIHELAHNMUZEM-GIDUJCDVSA-N	-1	3	355.196	1.477	50	30		FDEAHM
Cc1ccc(C(=O)Nc2nnc(SCC(=O)N[O-])s2)cc1[N+](=O)[O-]	ZINC000090480084	524598190	/nfs/dbraw/zinc/59/81/90/524598190.db2.gz	YFJISDOJWNEBHY-UHFFFAOYSA-N	-1	3	369.384	1.605	50	30		FDEAHM
COc1ccc(C(=O)Nc2nnc(SCC(=O)N[O-])s2)cc1OC	ZINC000077099357	205037873	/nfs/dbraw/zinc/03/78/73/205037873.db2.gz	NQSOCUKPCAPAQO-UHFFFAOYSA-N	-1	3	370.412	1.405	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc(C)c1	ZINC000004192771	518288031	/nfs/dbraw/zinc/28/80/31/518288031.db2.gz	HMPITCHMBWRKKH-CQSZACIVSA-N	-1	3	353.378	1.932	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccccc1OC	ZINC000004278883	518291313	/nfs/dbraw/zinc/29/13/13/518291313.db2.gz	ZJSAEVAFHOBZDF-CQSZACIVSA-N	-1	3	369.377	1.632	50	30		FDEAHM
CN(C)C(=O)Cn1cc(C(=O)[N-]c2n[nH]c(-c3ccccc3Cl)n2)nn1	ZINC000067574707	523499987	/nfs/dbraw/zinc/49/99/87/523499987.db2.gz	ULCVJUIEPZVVDU-UHFFFAOYSA-N	-1	3	374.792	1.441	50	30		FDEAHM
C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)ccc1Cl)[C@@H]1CCOC1	ZINC000170616419	525645076	/nfs/dbraw/zinc/64/50/76/525645076.db2.gz	RSGVUQSKXWEOJI-DGCLKSJQSA-N	-1	3	357.815	1.443	50	30		FDEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccccc1I	ZINC000003946832	206164708	/nfs/dbraw/zinc/16/47/08/206164708.db2.gz	JIPQWCIMWMSIHS-AWNIVKPZSA-N	-1	3	355.139	1.524	50	30		FDEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3ccc(OC)c(C)c3OC)C[C@H]2C1=O	ZINC000077504054	523363566	/nfs/dbraw/zinc/36/35/66/523363566.db2.gz	XXDIGBWGYBFXGY-YWZLYKJASA-N	-1	3	374.437	1.543	50	30		FDEAHM
CC[C@](C)(C#N)[N-]S(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC	ZINC000095439304	525069560	/nfs/dbraw/zinc/06/95/60/525069560.db2.gz	BJZDMKASBDLDDQ-OAHLLOKOSA-N	-1	3	354.384	1.230	50	30		FDEAHM
C=CCSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(C)c1	ZINC000004061364	206167176	/nfs/dbraw/zinc/16/71/76/206167176.db2.gz	OVSGTGQLJZOWJI-UHFFFAOYSA-N	-1	3	355.423	1.821	50	30		FDEAHM
N#Cc1cccnc1N1CCC(NC(=O)c2[n-]c(=O)nc3ccccc32)CC1	ZINC000218673728	132273331	/nfs/dbraw/zinc/27/33/31/132273331.db2.gz	UEHMAHJRDTVNJA-UHFFFAOYSA-N	-1	3	374.404	1.589	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc(OC)c1	ZINC000008685704	518482676	/nfs/dbraw/zinc/48/26/76/518482676.db2.gz	GUAPHWYKGRDGRA-CQSZACIVSA-N	-1	3	369.377	1.632	50	30		FDEAHM
C=CCN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cccc(C)c21	ZINC000008843743	518488257	/nfs/dbraw/zinc/48/82/57/518488257.db2.gz	NRJZVYDDSFQKGJ-QGZVFWFLSA-N	-1	3	358.423	1.683	50	30		FDEAHM
Cc1cc(C)n(CCN2C(=O)[N-]C(=O)[C@@H]2Cc2ccccc2)c(=O)c1C#N	ZINC000031814269	519466256	/nfs/dbraw/zinc/46/62/56/519466256.db2.gz	VNFGAYIAGXKEGV-KRWDZBQOSA-N	-1	3	364.405	1.500	50	30		FDEAHM
N#Cc1ccc(F)c(CS(=O)(=O)[N-]CC(=O)NC2CCCCC2)c1	ZINC000089768261	526639268	/nfs/dbraw/zinc/63/92/68/526639268.db2.gz	JTGCYXCXIOCVRL-UHFFFAOYSA-N	-1	3	353.419	1.566	50	30		FDEAHM
COc1cc(C=NN2CC(=O)[N-]C2=O)ccc1OCc1csc(C)n1	ZINC000254741267	672605149	/nfs/dbraw/zinc/60/51/49/672605149.db2.gz	LTXNCGUZHSWRIN-UHFFFAOYSA-N	-1	3	360.395	1.925	50	30		FDEAHM
O=C1[N-]C(=S)NC(=O)C1=CNC(=Nc1ccccc1)Nc1ccccc1	ZINC000005336605	207094431	/nfs/dbraw/zinc/09/44/31/207094431.db2.gz	BYFOEIJVXRWUAX-UHFFFAOYSA-N	-1	3	365.418	1.981	50	30		FDEAHM
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(C)(=O)=O)cc2)C1	ZINC000021706789	518880993	/nfs/dbraw/zinc/88/09/93/518880993.db2.gz	PSRCOAGAUZYMQR-CQSZACIVSA-N	-1	3	365.455	1.213	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc(O)c1	ZINC000006050425	518362310	/nfs/dbraw/zinc/36/23/10/518362310.db2.gz	QAZGVTXCCCMAAY-CYBMUJFWSA-N	-1	3	355.350	1.329	50	30		FDEAHM
CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(OCC)cc2)n1	ZINC000013551445	520904648	/nfs/dbraw/zinc/90/46/48/520904648.db2.gz	WVUUVZHLUULEMH-UHFFFAOYSA-N	-1	3	359.386	1.333	50	30		FDEAHM
N#Cc1c(N)nc2c(c1-c1ccc([O-])cc1)CN(C(=O)[C@H]1CCCO1)CC2	ZINC000071750824	522124842	/nfs/dbraw/zinc/12/48/42/522124842.db2.gz	BJVQILHMHJKEJS-QGZVFWFLSA-N	-1	3	364.405	1.972	50	30		FDEAHM
COc1cccc2[nH]c3c([nH]c(=O)n(N=Cc4ccccc4[O-])c3=O)c21	ZINC000008573188	207236883	/nfs/dbraw/zinc/23/68/83/207236883.db2.gz	GZQOLSMAKAUKOY-DJKKODMXSA-N	-1	3	350.334	1.768	50	30		FDEAHM
Nc1c(-c2nncn2-c2ccccc2)c(O)cn1-c1cccc(C(=O)[O-])c1	ZINC000010037808	207293631	/nfs/dbraw/zinc/29/36/31/207293631.db2.gz	POQKSLXVMSXOMA-UHFFFAOYSA-N	-1	3	361.361	1.682	50	30		FDEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1ccc2c(c1)OCO2	ZINC000000791354	518218683	/nfs/dbraw/zinc/21/86/83/518218683.db2.gz	YUGQKUALAAKYMJ-UHFFFAOYSA-N	-1	3	362.345	1.368	50	30		FDEAHM
CN(C)c1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1	ZINC000018062354	518791229	/nfs/dbraw/zinc/79/12/29/518791229.db2.gz	OBVXEECJIGGTKD-CQSZACIVSA-N	-1	3	352.394	1.694	50	30		FDEAHM
COC[C@@H]1[C@@H]([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)[C@@H]2CCO[C@H]12	ZINC000223142676	537518975	/nfs/dbraw/zinc/51/89/75/537518975.db2.gz	VFSMMVJCXUCNLD-JLUCKKNBSA-N	-1	3	356.831	1.540	50	30		FDEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1	ZINC000006275698	207136255	/nfs/dbraw/zinc/13/62/55/207136255.db2.gz	MXPYUXIAIVKKJL-INIZCTEOSA-N	-1	3	372.402	1.823	50	30		FDEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1	ZINC000006275698	207136257	/nfs/dbraw/zinc/13/62/57/207136257.db2.gz	MXPYUXIAIVKKJL-INIZCTEOSA-N	-1	3	372.402	1.823	50	30		FDEAHM
CC[C@@](C)(C#N)[N-]S(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC	ZINC000095439303	209051391	/nfs/dbraw/zinc/05/13/91/209051391.db2.gz	BJZDMKASBDLDDQ-HNNXBMFYSA-N	-1	3	354.384	1.230	50	30		FDEAHM
C=CCN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21	ZINC000008843729	518487593	/nfs/dbraw/zinc/48/75/93/518487593.db2.gz	NDTGXNDABMBZAI-GOSISDBHSA-N	-1	3	372.450	1.991	50	30		FDEAHM
C=C(C)CN(CC)C(=O)COC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000032860303	518591594	/nfs/dbraw/zinc/59/15/94/518591594.db2.gz	UZNNTBGWQHVSHY-UHFFFAOYSA-N	-1	3	359.426	1.764	50	30		FDEAHM
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(C(=O)c2ccc([O-])cc2)CC1	ZINC000177179776	525253522	/nfs/dbraw/zinc/25/35/22/525253522.db2.gz	QNSICRORKNOYQU-IBGZPJMESA-N	-1	3	358.442	1.204	50	30		FDEAHM
CCOC(=O)C(C#N)=N[N-]c1cccc(S(=O)(=O)N(CC)CC)c1	ZINC000252627834	537250807	/nfs/dbraw/zinc/25/08/07/537250807.db2.gz	SCIQOOHFSAKMBA-UHFFFAOYSA-N	-1	3	352.416	1.572	50	30		FDEAHM
CCOC(=O)[C@@H]1CCCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)C1	ZINC000036397412	208163060	/nfs/dbraw/zinc/16/30/60/208163060.db2.gz	XJPWGBWEFNGSKY-CQSZACIVSA-N	-1	3	359.426	1.598	50	30		FDEAHM
CCOC(=O)[C@H]1CCCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)C1	ZINC000036397413	208163663	/nfs/dbraw/zinc/16/36/63/208163663.db2.gz	XJPWGBWEFNGSKY-AWEZNQCLSA-N	-1	3	359.426	1.598	50	30		FDEAHM
COC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000000672247	518218290	/nfs/dbraw/zinc/21/82/90/518218290.db2.gz	CXXCTGUBGXSLBK-NBVRZTHBSA-N	-1	3	350.400	1.326	50	30		FDEAHM
COc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1O	ZINC000018199421	518796091	/nfs/dbraw/zinc/79/60/91/518796091.db2.gz	DEFTVQWCSKJXGO-ZDUSSCGKSA-N	-1	3	355.350	1.342	50	30		FDEAHM
CC(=N[N-]S(=O)(=O)Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1	ZINC000254849519	672605592	/nfs/dbraw/zinc/60/55/92/672605592.db2.gz	VSLYAEGVGUMCMO-UHFFFAOYSA-N	-1	3	366.464	1.934	50	30		FDEAHM
COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)N[O-])s2)c1	ZINC000009829541	207287120	/nfs/dbraw/zinc/28/71/20/207287120.db2.gz	URZCIWSYFZPQRX-UHFFFAOYSA-N	-1	3	370.412	1.405	50	30		FDEAHM
C=CCn1c2sc(C(=O)c3ccc(OC)cc3)c(N)c2c(=O)[n-]c1=O	ZINC000003329025	208300298	/nfs/dbraw/zinc/30/02/98/208300298.db2.gz	BJIVMYVVUXODTD-UHFFFAOYSA-N	-1	3	357.391	1.759	50	30		FDEAHM
O=C1c2ccccc2C2=C1[C@H](c1ccc(O)cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201098	518796176	/nfs/dbraw/zinc/79/61/76/518796176.db2.gz	KQEKCZLFZFROSZ-ZDUSSCGKSA-N	-1	3	359.341	1.934	50	30		FDEAHM
C=CCN1C(=O)[N-]C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C1=O	ZINC000001305720	518839514	/nfs/dbraw/zinc/83/95/14/518839514.db2.gz	RPSFDJCSQIRPAC-GHRIWEEISA-N	-1	3	368.437	1.389	50	30		FDEAHM
COc1ccc(NC(=N)Nc2nc(-c3ccncc3)cc(=O)[n-]2)c(OC)c1	ZINC000095100179	524378878	/nfs/dbraw/zinc/37/88/78/524378878.db2.gz	XWQUCFOGNJJHID-UHFFFAOYSA-N	-1	3	366.381	1.907	50	30		FDEAHM
O=c1[nH]c2c3cc(F)ccc3[nH]c2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000002311054	518239461	/nfs/dbraw/zinc/23/94/61/518239461.db2.gz	ONCYSTYGNPXKBA-FBCYGCLPSA-N	-1	3	354.297	1.604	50	30		FDEAHM
COC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000017146309	518777780	/nfs/dbraw/zinc/77/77/80/518777780.db2.gz	CXXCTGUBGXSLBK-JXAWBTAJSA-N	-1	3	350.400	1.326	50	30		FDEAHM
Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000057784258	522155704	/nfs/dbraw/zinc/15/57/04/522155704.db2.gz	AWCNIAOKUGMUJS-UHFFFAOYSA-N	-1	3	358.358	1.782	50	30		FDEAHM
COC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2cc(Cl)ccc2OC)n1	ZINC000002483026	523365250	/nfs/dbraw/zinc/36/52/50/523365250.db2.gz	LTAPCAKPNKAMEQ-UHFFFAOYSA-N	-1	3	365.777	1.206	50	30		FDEAHM
CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2nnc(C(F)(F)F)[n-]2)C1	ZINC000048262688	208394643	/nfs/dbraw/zinc/39/46/43/208394643.db2.gz	JRDKRBGPIWNWHB-QMMMGPOBSA-N	-1	3	369.369	1.863	50	30		FDEAHM
CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(C(F)(F)F)n[n-]2)C1	ZINC000048262688	208394649	/nfs/dbraw/zinc/39/46/49/208394649.db2.gz	JRDKRBGPIWNWHB-QMMMGPOBSA-N	-1	3	369.369	1.863	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OC)cc1	ZINC000004284301	518291296	/nfs/dbraw/zinc/29/12/96/518291296.db2.gz	WQYCFLNYQLASFZ-AWEZNQCLSA-N	-1	3	369.377	1.632	50	30		FDEAHM
C=CCN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cccc(C)c21	ZINC000008843744	518488128	/nfs/dbraw/zinc/48/81/28/518488128.db2.gz	NRJZVYDDSFQKGJ-KRWDZBQOSA-N	-1	3	358.423	1.683	50	30		FDEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCC(N3CCOCC3)CC1)C2	ZINC000067447369	523456304	/nfs/dbraw/zinc/45/63/04/523456304.db2.gz	FINZKOFKWUFWKT-INIZCTEOSA-N	-1	3	374.485	1.421	50	30		FDEAHM
C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)ccc1Cl)[C@@H]1CCOC1	ZINC000170616418	525646336	/nfs/dbraw/zinc/64/63/36/525646336.db2.gz	RSGVUQSKXWEOJI-YPMHNXCESA-N	-1	3	357.815	1.443	50	30		FDEAHM
N#CCC[C@@H](C#N)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1	ZINC000012895514	526463106	/nfs/dbraw/zinc/46/31/06/526463106.db2.gz	AMFISPJJGQEUME-ZDUSSCGKSA-N	-1	3	352.485	1.934	50	30		FDEAHM
COc1cc([C@@H](CC(=O)NCC#N)c2oc(C)cc(=O)c2[O-])ccc1O	ZINC000524731604	571258686	/nfs/dbraw/zinc/25/86/86/571258686.db2.gz	DKIUTNUTSBNBBT-GFCCVEGCSA-N	-1	3	358.350	1.530	50	30		FDEAHM
C=CCNC(=O)CSc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1	ZINC000023560701	210160128	/nfs/dbraw/zinc/16/01/28/210160128.db2.gz	WQYXMGWDPIDYCJ-UHFFFAOYSA-N	-1	3	373.438	1.086	50	30		FDEAHM
N#Cc1cc([N+](=O)[O-])ccc1NCCn1c(=O)c2cccnc2[n-]c1=S	ZINC000004598454	518305137	/nfs/dbraw/zinc/30/51/37/518305137.db2.gz	WEVCKWQHFDRXHE-UHFFFAOYSA-N	-1	3	368.378	1.972	50	30		FDEAHM
COc1ccccc1NC(=O)C[C@H]1N=C(NN=Cc2ccccc2)[N-]C1=O	ZINC000103243938	524601227	/nfs/dbraw/zinc/60/12/27/524601227.db2.gz	AJAGAMNXBCYXOM-RVZJCZPVSA-N	-1	3	365.393	1.502	50	30		FDEAHM
COC(=O)c1ccc(COc2ccc(C=NN3CC(=O)[N-]C3=O)cc2)cc1	ZINC000263632684	537048649	/nfs/dbraw/zinc/04/86/49/537048649.db2.gz	CIMOFRZAUQXYQN-UHFFFAOYSA-N	-1	3	367.361	1.938	50	30		FDEAHM
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2c[nH]c(=O)cc2[O-])cc1	ZINC000222302449	537504850	/nfs/dbraw/zinc/50/48/50/537504850.db2.gz	OQTXNCNNQQNMJG-GDBMZVCRSA-N	-1	3	355.350	1.331	50	30		FDEAHM
O=C1c2ccccc2C2=C1[C@@H](c1cccc(O)c1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201096	211196031	/nfs/dbraw/zinc/19/60/31/211196031.db2.gz	NTKRCONBBFYODN-CYBMUJFWSA-N	-1	3	359.341	1.934	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2	ZINC000012903260	211005605	/nfs/dbraw/zinc/00/56/05/211005605.db2.gz	JNIFRJHYEWOBIE-UHFFFAOYSA-N	-1	3	367.405	1.884	50	30		FDEAHM
COc1ccc(NC(=O)C[C@H](CN2CCN(CCC#N)CC2)C(=O)[O-])cc1	ZINC000071280995	221338393	/nfs/dbraw/zinc/33/83/93/221338393.db2.gz	IPZDPAJMYMNRES-OAHLLOKOSA-N	-1	3	374.441	1.256	50	30		FDEAHM
Nc1c(-c2nc3ccccc3c(=O)[nH]2)c(O)cn1-c1cccc(C(=O)[O-])c1	ZINC000005694366	518353203	/nfs/dbraw/zinc/35/32/03/518353203.db2.gz	UIJCOEXLGOWYFD-UHFFFAOYSA-N	-1	3	362.345	1.338	50	30		FDEAHM
N#C[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)[N-]CC(F)F)cc2)C1	ZINC000091391271	524698473	/nfs/dbraw/zinc/69/84/73/524698473.db2.gz	BXHXGAWQCHHTIG-NSHDSACASA-N	-1	3	357.382	1.606	50	30		FDEAHM
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(C(=O)c2ccc([O-])cc2)CC1	ZINC000177179759	525252572	/nfs/dbraw/zinc/25/25/72/525252572.db2.gz	QNSICRORKNOYQU-LJQANCHMSA-N	-1	3	358.442	1.204	50	30		FDEAHM
C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)ccc1Cl)[C@H]1CCOC1	ZINC000170616420	525645841	/nfs/dbraw/zinc/64/58/41/525645841.db2.gz	RSGVUQSKXWEOJI-AAEUAGOBSA-N	-1	3	357.815	1.443	50	30		FDEAHM
CCOC(=O)N1CCC(=N[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000008829614	518487475	/nfs/dbraw/zinc/48/74/75/518487475.db2.gz	RXMTZVJNCGMEAO-UHFFFAOYSA-N	-1	3	370.387	1.481	50	30		FDEAHM
CN1CCN(Cc2ccccc2C#N)C[C@@]12CCC(=O)N(CC(=O)[O-])CC2	ZINC000095358273	525031957	/nfs/dbraw/zinc/03/19/57/525031957.db2.gz	UKUDWLHDWYFKLN-FQEVSTJZSA-N	-1	3	370.453	1.142	50	30		FDEAHM
O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000000951790	210295095	/nfs/dbraw/zinc/29/50/95/210295095.db2.gz	YJSDPFARTUKFMV-LBPRGKRZSA-N	-1	3	354.322	1.536	50	30		FDEAHM
C=CCSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(F)cc1	ZINC000004061427	518285318	/nfs/dbraw/zinc/28/53/18/518285318.db2.gz	DFHMCTGIKSOVJB-UHFFFAOYSA-N	-1	3	359.386	1.652	50	30		FDEAHM
COc1cccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)c1OC	ZINC000018199423	211193654	/nfs/dbraw/zinc/19/36/54/211193654.db2.gz	CQOSNZPQRXWLIA-CYBMUJFWSA-N	-1	3	369.377	1.645	50	30		FDEAHM
N#CCCN(/N=C/c1cccc(O)c1[O-])C1=NS(=O)(=O)c2ccccc21	ZINC000004575355	210542229	/nfs/dbraw/zinc/54/22/29/210542229.db2.gz	HVUBFAZBFQFTKR-YBFXNURJSA-N	-1	3	370.390	1.796	50	30		FDEAHM
COc1cc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)ccc1[O-]	ZINC000077439837	132185388	/nfs/dbraw/zinc/18/53/88/132185388.db2.gz	NTKTVSGOIDFUJV-UHFFFAOYSA-N	-1	3	351.362	1.761	50	30		FDEAHM
COC(=O)c1cc([C@@]([O-])(C(=O)OC)C(F)(F)F)c(N=CN(C)C)s1	ZINC000003198839	518258711	/nfs/dbraw/zinc/25/87/11/518258711.db2.gz	JOBNSMMJJGRSBT-GFCCVEGCSA-N	-1	3	368.333	1.679	50	30		FDEAHM
N#Cc1c(=O)[nH]c2[nH]c(=O)[n-]c(=O)c2c1-c1cc(Br)cs1	ZINC000005323037	518339482	/nfs/dbraw/zinc/33/94/82/518339482.db2.gz	TUFYNMJVQCRUTL-UHFFFAOYSA-N	-1	3	365.168	1.267	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC([C@H](C)N2CCN(C)CC2)CC1	ZINC000077393238	523320594	/nfs/dbraw/zinc/32/05/94/523320594.db2.gz	JDQBPAFOWJYHBM-HNNXBMFYSA-N	-1	3	371.485	1.455	50	30		FDEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCC(N3CCOCC3)CC1)C2	ZINC000067447368	523455443	/nfs/dbraw/zinc/45/54/43/523455443.db2.gz	FINZKOFKWUFWKT-MRXNPFEDSA-N	-1	3	374.485	1.421	50	30		FDEAHM
CCn1cc(CN2CCC3(C[C@H](C(=O)[O-])N(C(C)=O)C3)CC2)cc1C#N	ZINC000091644831	524751078	/nfs/dbraw/zinc/75/10/78/524751078.db2.gz	IQNSZHXRUQYDNW-QGZVFWFLSA-N	-1	3	358.442	1.667	50	30		FDEAHM
N#Cc1cc2c(ccn(CCc3nc(-c4ccccc4)no3)c2=O)[n-]c1=O	ZINC000067833646	221291043	/nfs/dbraw/zinc/29/10/43/221291043.db2.gz	GMZCDOBKXWADCB-UHFFFAOYSA-N	-1	3	359.345	1.854	50	30		FDEAHM
COc1nc2ccn(Cc3c([O-])c(C)ncc3CO)c(=O)c2cc1C#N	ZINC000067956386	221309457	/nfs/dbraw/zinc/30/94/57/221309457.db2.gz	XPULHZUNPQBQIH-UHFFFAOYSA-N	-1	3	352.350	1.226	50	30		FDEAHM
N#Cc1cccc(COC(=O)CNC(=O)c2c[n-]c3ccccc3c2=O)c1	ZINC000032928494	519552120	/nfs/dbraw/zinc/55/21/20/519552120.db2.gz	UVUXOCSDKFIZKV-UHFFFAOYSA-N	-1	3	361.357	1.873	50	30		FDEAHM
C=CCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)C[C@@H](C)O	ZINC000036207272	519618439	/nfs/dbraw/zinc/61/84/39/519618439.db2.gz	HLUUCTOOKZVAAT-SNVBAGLBSA-N	-1	3	365.455	1.839	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](C(C)C)N1CCOCC1	ZINC000023182169	211380144	/nfs/dbraw/zinc/38/01/44/211380144.db2.gz	XDTDEECTJCERSX-SFHVURJKSA-N	-1	3	374.485	1.269	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H]1COc2ccccc2O1	ZINC000012877317	211002008	/nfs/dbraw/zinc/00/20/08/211002008.db2.gz	OXVPBTCEEZEUMK-AWEZNQCLSA-N	-1	3	367.405	1.752	50	30		FDEAHM
COC(=O)[C@]1(O)C(C(C)=O)=C([O-])C(=O)N1c1ccc(Br)cc1	ZINC000001413391	210349558	/nfs/dbraw/zinc/34/95/58/210349558.db2.gz	KWNOHGSMRPPVML-CQSZACIVSA-N	-1	3	370.155	1.058	50	30		FDEAHM
COC(=O)[C@]1(O)C(=C(C)[O-])C(=O)C(=O)N1c1ccc(Br)cc1	ZINC000001413391	210349564	/nfs/dbraw/zinc/34/95/64/210349564.db2.gz	KWNOHGSMRPPVML-CQSZACIVSA-N	-1	3	370.155	1.058	50	30		FDEAHM
NC(=S)N/N=C(/C[C@H](C(=O)[O-])C1=CN[C@@H]2C=CC=C[C@@H]12)c1ccccc1	ZINC000169296705	222558739	/nfs/dbraw/zinc/55/87/39/222558739.db2.gz	JOFLZCKBVNDOMI-RIUUJLIGSA-N	-1	3	368.462	1.913	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1ccco1)N(C)C	ZINC000022381328	211349211	/nfs/dbraw/zinc/34/92/11/211349211.db2.gz	AWKAKUWPGMZVJL-MRXNPFEDSA-N	-1	3	356.426	1.808	50	30		FDEAHM
COC(=O)c1cnc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)s1	ZINC000012890335	211003694	/nfs/dbraw/zinc/00/36/94/211003694.db2.gz	HVHAEYZVZDINRT-UHFFFAOYSA-N	-1	3	360.395	1.678	50	30		FDEAHM
COc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1OC	ZINC000000951783	210296032	/nfs/dbraw/zinc/29/60/32/210296032.db2.gz	UWTIQPOLWMNQEF-CQSZACIVSA-N	-1	3	369.377	1.645	50	30		FDEAHM
COc1ccc2[nH]c3c([nH]c(=O)n(N=Cc4ccc(O)cc4[O-])c3=O)c2c1	ZINC000013570436	220075095	/nfs/dbraw/zinc/07/50/95/220075095.db2.gz	ZTVWUJQGKJAYNH-UFWORHAWSA-N	-1	3	366.333	1.473	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1nnc2ccccn21	ZINC000012775296	220028110	/nfs/dbraw/zinc/02/81/10/220028110.db2.gz	JSTWUTZELTYRDN-UHFFFAOYSA-N	-1	3	364.409	1.198	50	30		FDEAHM
N#Cc1ccc(C(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cc1	ZINC000014135129	220108631	/nfs/dbraw/zinc/10/86/31/220108631.db2.gz	IANLXEHXPVBSCS-UHFFFAOYSA-N	-1	3	370.372	1.910	50	30		FDEAHM
N#Cc1ccccc1N1CCN(C(=O)c2cc(=O)c3ccccc3[n-]2)CC1=O	ZINC000082127523	132196441	/nfs/dbraw/zinc/19/64/41/132196441.db2.gz	PIGSCAHVICSSAY-UHFFFAOYSA-N	-1	3	372.384	1.889	50	30		FDEAHM
CC(=O)N1CC2(C[C@H]1C(=O)[O-])CCN(Cc1cc(C#N)n(C)c1C)CC2	ZINC000092037850	524834179	/nfs/dbraw/zinc/83/41/79/524834179.db2.gz	QSNFASUDHYWHBO-KRWDZBQOSA-N	-1	3	358.442	1.493	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc(C)c1	ZINC000004192770	518288080	/nfs/dbraw/zinc/28/80/80/518288080.db2.gz	HMPITCHMBWRKKH-AWEZNQCLSA-N	-1	3	353.378	1.932	50	30		FDEAHM
COc1cc(CN=Nc2ccc3nnnn3n2)cc(Br)c1[O-]	ZINC000004675129	518307257	/nfs/dbraw/zinc/30/72/57/518307257.db2.gz	JEJLJKJLAXSMNL-MKMNVTDBSA-N	-1	3	364.163	1.442	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2nccs2)CC1	ZINC000010270216	518532613	/nfs/dbraw/zinc/53/26/13/518532613.db2.gz	GOIFZAKPPXBPIQ-UHFFFAOYSA-N	-1	3	371.466	1.601	50	30		FDEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(C/C=C/c3ccccc3OC)C[C@H]2C1=O	ZINC000072429947	522265017	/nfs/dbraw/zinc/26/50/17/522265017.db2.gz	CHOYGLHGSWSENN-PHYPQJFDSA-N	-1	3	356.422	1.739	50	30		FDEAHM
Cc1cc(C)n(CCN2C(=O)[N-]C(=O)[C@H]2Cc2ccccc2)c(=O)c1C#N	ZINC000095479302	525077654	/nfs/dbraw/zinc/07/76/54/525077654.db2.gz	VNFGAYIAGXKEGV-QGZVFWFLSA-N	-1	3	364.405	1.500	50	30		FDEAHM
Cc1c(C(=O)[N-]c2n[nH]c(CC#N)c2C#N)sc2ncn(C)c(=O)c12	ZINC000041303614	525651599	/nfs/dbraw/zinc/65/15/99/525651599.db2.gz	IIECYJHWSROFEQ-UHFFFAOYSA-N	-1	3	353.367	1.217	50	30		FDEAHM
O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000000921387	219341392	/nfs/dbraw/zinc/34/13/92/219341392.db2.gz	YHMUEOQIHAUSER-ZDUSSCGKSA-N	-1	3	353.334	1.356	50	30		FDEAHM
C[C@@H](C(=O)[O-])N1CC2(CCC1=O)CCN(Cc1cc(C#N)n(C)c1)CC2	ZINC000091997410	524826081	/nfs/dbraw/zinc/82/60/81/524826081.db2.gz	ORXDJPHFEOZZKJ-AWEZNQCLSA-N	-1	3	358.442	1.574	50	30		FDEAHM
CCOc1cc(C=NNc2[nH]c(=O)nnc2C)cc(Br)c1[O-]	ZINC000003947244	219531988	/nfs/dbraw/zinc/53/19/88/219531988.db2.gz	SFGYYOGJAYCXOH-GIDUJCDVSA-N	-1	3	368.191	1.786	50	30		FDEAHM
COc1ccc(OC)c([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)c1	ZINC000018199470	220228091	/nfs/dbraw/zinc/22/80/91/220228091.db2.gz	HNXWKMYZXCXMMX-AWEZNQCLSA-N	-1	3	369.377	1.645	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc(F)c1	ZINC000057531403	221090992	/nfs/dbraw/zinc/09/09/92/221090992.db2.gz	JULKZSRWGZGEIJ-ZDUSSCGKSA-N	-1	3	357.341	1.763	50	30		FDEAHM
COc1ccc(NC(=O)C[C@@H](CN2CCN(CCC#N)CC2)C(=O)[O-])cc1	ZINC000071280993	221338525	/nfs/dbraw/zinc/33/85/25/221338525.db2.gz	IPZDPAJMYMNRES-HNNXBMFYSA-N	-1	3	374.441	1.256	50	30		FDEAHM
COC(=O)[C@@]1(O)C(C(C)=O)=C([O-])C(=O)N1c1ccc(Br)cc1	ZINC000001413390	518231442	/nfs/dbraw/zinc/23/14/42/518231442.db2.gz	KWNOHGSMRPPVML-AWEZNQCLSA-N	-1	3	370.155	1.058	50	30		FDEAHM
COC(=O)[C@@]1(O)C(=C(C)[O-])C(=O)C(=O)N1c1ccc(Br)cc1	ZINC000001413390	518231448	/nfs/dbraw/zinc/23/14/48/518231448.db2.gz	KWNOHGSMRPPVML-AWEZNQCLSA-N	-1	3	370.155	1.058	50	30		FDEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])o1	ZINC000004549169	518303186	/nfs/dbraw/zinc/30/31/86/518303186.db2.gz	GONFSRLXWBVSEF-GFCCVEGCSA-N	-1	3	372.337	1.765	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Oc1cccc(-n2cnnn2)c1	ZINC000007738614	518434968	/nfs/dbraw/zinc/43/49/68/518434968.db2.gz	DEHVSUCYXVTQTA-UHFFFAOYSA-N	-1	3	364.365	1.377	50	30		FDEAHM
CCn1cc(CN2CCC3(C[C@@H](C(=O)[O-])N(C(C)=O)C3)CC2)cc1C#N	ZINC000091644832	524752496	/nfs/dbraw/zinc/75/24/96/524752496.db2.gz	IQNSZHXRUQYDNW-KRWDZBQOSA-N	-1	3	358.442	1.667	50	30		FDEAHM
O=C1c2ccccc2C(=O)C2=C1[N-]C(=O)C(=Cc1ccccc1O)C(=O)N2	ZINC000022342484	775242986	/nfs/dbraw/zinc/24/29/86/775242986.db2.gz	VROGJKCXUMNVGA-UHFFFAOYSA-N	-1	3	360.325	1.312	50	30		FDEAHM
O=C1c2ccccc2C(=O)C2=C1[N-]C(=O)/C(=C\c1ccccc1O)C(=O)N2	ZINC000022342484	775242995	/nfs/dbraw/zinc/24/29/95/775242995.db2.gz	VROGJKCXUMNVGA-UHFFFAOYSA-N	-1	3	360.325	1.312	50	30		FDEAHM
O=C1c2ccccc2C(=O)C2=C1[N-]C(=O)/C(=C/c1ccccc1O)C(=O)N2	ZINC000022342484	775242999	/nfs/dbraw/zinc/24/29/99/775242999.db2.gz	VROGJKCXUMNVGA-UHFFFAOYSA-N	-1	3	360.325	1.312	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc(F)c1	ZINC000057531405	221090378	/nfs/dbraw/zinc/09/03/78/221090378.db2.gz	JULKZSRWGZGEIJ-CYBMUJFWSA-N	-1	3	357.341	1.763	50	30		FDEAHM
C#CCOc1cccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])c1	ZINC000071281791	221338649	/nfs/dbraw/zinc/33/86/49/221338649.db2.gz	ZOUMJADMZSZOGM-INIZCTEOSA-N	-1	3	372.373	1.935	50	30		FDEAHM
COC(=O)c1cc(C#N)c(N2CCC[C@@H](c3cc(=O)[n-]c(C)n3)C2)nc1C	ZINC000077470546	132186303	/nfs/dbraw/zinc/18/63/03/132186303.db2.gz	QZVIZKKQFPISBJ-CYBMUJFWSA-N	-1	3	367.409	1.824	50	30		FDEAHM
CC(=O)C1=C(C)OC(=O)[C@@]1([N-]S(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000096231759	222092446	/nfs/dbraw/zinc/09/24/46/222092446.db2.gz	WAWYJGAQOXSDTO-CYBMUJFWSA-N	-1	3	363.313	1.686	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc(O)c1	ZINC000012338867	518606299	/nfs/dbraw/zinc/60/62/99/518606299.db2.gz	QAZGVTXCCCMAAY-ZDUSSCGKSA-N	-1	3	355.350	1.329	50	30		FDEAHM
N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2	ZINC000225683244	537556604	/nfs/dbraw/zinc/55/66/04/537556604.db2.gz	SCRZBKWVODDNIM-UHFFFAOYSA-N	-1	3	351.391	1.897	50	30		FDEAHM
CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000222543449	571143339	/nfs/dbraw/zinc/14/33/39/571143339.db2.gz	DEZFFTHUPZRTIA-AQNFWKISSA-N	-1	3	355.847	1.207	50	30		FDEAHM
COc1cc([C@H](CC(=O)NCC#N)c2oc(C)cc(=O)c2[O-])ccc1O	ZINC000524731605	571258663	/nfs/dbraw/zinc/25/86/63/571258663.db2.gz	DKIUTNUTSBNBBT-LBPRGKRZSA-N	-1	3	358.350	1.530	50	30		FDEAHM
CC[C@H](C#N)NC(=O)c1cc(C2CC2)nc2c1c(=O)[n-]c(=O)n2CC(C)C	ZINC000060342056	221129146	/nfs/dbraw/zinc/12/91/46/221129146.db2.gz	DEUFFYXNEAOYGD-GFCCVEGCSA-N	-1	3	369.425	1.650	50	30		FDEAHM
COc1ccc2c(c1)[nH]c1c2[nH]c(=O)n(N=Cc2cccc(O)c2[O-])c1=O	ZINC000009354446	518505054	/nfs/dbraw/zinc/50/50/54/518505054.db2.gz	DLHQYFLHDLWVIY-UFWORHAWSA-N	-1	3	366.333	1.473	50	30		FDEAHM
CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N[O-])s1	ZINC000075172962	522887041	/nfs/dbraw/zinc/88/70/41/522887041.db2.gz	HACQSZOKBSMGGD-UHFFFAOYSA-N	-1	3	354.413	1.787	50	30		FDEAHM
C=CCN1C[C@@H]2CN(C(=O)c3sc(C)cc3OC)C[C@]2(C(=O)[O-])C1	ZINC000091736587	524769174	/nfs/dbraw/zinc/76/91/74/524769174.db2.gz	VJNJRSMVNLZXPZ-SJKOYZFVSA-N	-1	3	350.440	1.710	50	30		FDEAHM
O=C(Cn1nc2c(cc1=O)CCCCC2)Nc1n[n-]c([C@@H]2CCCO2)n1	ZINC000095479476	525078628	/nfs/dbraw/zinc/07/86/28/525078628.db2.gz	XEKYPOCZUYUVCW-ZDUSSCGKSA-N	-1	3	358.402	1.770	50	30		FDEAHM
CN1CCN(Cc2ccccc2C#N)C[C@]12CCC(=O)N(CC(=O)[O-])CC2	ZINC000230150779	537578831	/nfs/dbraw/zinc/57/88/31/537578831.db2.gz	UKUDWLHDWYFKLN-HXUWFJFHSA-N	-1	3	370.453	1.142	50	30		FDEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1	ZINC000004936610	518320482	/nfs/dbraw/zinc/32/04/82/518320482.db2.gz	MXPYUXIAIVKKJL-MRXNPFEDSA-N	-1	3	372.402	1.823	50	30		FDEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1	ZINC000004936610	518320487	/nfs/dbraw/zinc/32/04/87/518320487.db2.gz	MXPYUXIAIVKKJL-MRXNPFEDSA-N	-1	3	372.402	1.823	50	30		FDEAHM
O=C1Nc2ccc(Br)cc2C1=N[N-]c1ccc2nncn2n1	ZINC000006528322	518374372	/nfs/dbraw/zinc/37/43/72/518374372.db2.gz	HZDAVNNQCNMFHZ-UHFFFAOYSA-N	-1	3	358.159	1.655	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC([C@H](C)N2CCOCC2)CC1	ZINC000072473791	522295159	/nfs/dbraw/zinc/29/51/59/522295159.db2.gz	VBAAZLAETVCAJN-AWEZNQCLSA-N	-1	3	358.442	1.540	50	30		FDEAHM
N#Cc1cc2c(ccn(CCc3nc(Cc4ccccc4)no3)c2=O)[n-]c1=O	ZINC000067541900	523488992	/nfs/dbraw/zinc/48/89/92/523488992.db2.gz	GUNDGDNVQFXIJP-UHFFFAOYSA-N	-1	3	373.372	1.778	50	30		FDEAHM
C=CCN1C[C@@H]2CN(C(=O)c3ccc(COC)s3)C[C@]2(C(=O)[O-])C1	ZINC000091943501	524816139	/nfs/dbraw/zinc/81/61/39/524816139.db2.gz	NEJSMBQRHXUDTH-SJKOYZFVSA-N	-1	3	350.440	1.539	50	30		FDEAHM
N#Cc1ccc(S(=O)(=O)N2CCc3nc[n-]c(=O)c3C2)c(Cl)c1	ZINC000170593380	525636339	/nfs/dbraw/zinc/63/63/39/525636339.db2.gz	WWQLXSCKZYVLFO-UHFFFAOYSA-N	-1	3	350.787	1.042	50	30		FDEAHM
COc1cccc(NC(=O)C[C@H](CN2CCN(CCC#N)CC2)C(=O)[O-])c1	ZINC000061721272	526183401	/nfs/dbraw/zinc/18/34/01/526183401.db2.gz	KTSYFIFZJQOLBC-OAHLLOKOSA-N	-1	3	374.441	1.256	50	30		FDEAHM
CC(C)[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1C#N)C(N)=O	ZINC000225834816	537561678	/nfs/dbraw/zinc/56/16/78/537561678.db2.gz	YXUDQSZVWYBFES-NSHDSACASA-N	-1	3	360.233	1.109	50	30		FDEAHM
C=CCN(CC=C)C(=O)COC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000007673914	518430206	/nfs/dbraw/zinc/43/02/06/518430206.db2.gz	BICYNDOZHAHWEJ-UHFFFAOYSA-N	-1	3	357.410	1.540	50	30		FDEAHM
CN(CC(=O)Nc1nnc(-c2ccccn2)[n-]1)S(=O)(=O)c1ccccc1	ZINC000053527040	523454832	/nfs/dbraw/zinc/45/48/32/523454832.db2.gz	PIDRIIYGMWCVCM-UHFFFAOYSA-N	-1	3	372.410	1.775	50	30		FDEAHM
CN(CC(=O)Nc1nc(-c2ccccn2)n[n-]1)S(=O)(=O)c1ccccc1	ZINC000053527040	523454840	/nfs/dbraw/zinc/45/48/40/523454840.db2.gz	PIDRIIYGMWCVCM-UHFFFAOYSA-N	-1	3	372.410	1.775	50	30		FDEAHM
CN(CC(=O)Nc1n[n-]c(-c2ccccn2)n1)S(=O)(=O)c1ccccc1	ZINC000053527040	523454844	/nfs/dbraw/zinc/45/48/44/523454844.db2.gz	PIDRIIYGMWCVCM-UHFFFAOYSA-N	-1	3	372.410	1.775	50	30		FDEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(O)cc1	ZINC000006617177	204257285	/nfs/dbraw/zinc/25/72/85/204257285.db2.gz	AYYDPOCMDNXSJO-CYBMUJFWSA-N	-1	3	353.378	1.969	50	30	biogenic	FDEAHM
COc1cccc(NC(=O)C[C@@H](CN2CCN(CCC#N)CC2)C(=O)[O-])c1	ZINC000061721271	205288175	/nfs/dbraw/zinc/28/81/75/205288175.db2.gz	KTSYFIFZJQOLBC-HNNXBMFYSA-N	-1	3	374.441	1.256	50	30		FDEAHM
N#Cc1ccc(S(=O)(=O)[N-]CCN2CCC[C@@H](CO)C2)c(Cl)c1	ZINC000670458318	571355456	/nfs/dbraw/zinc/35/54/56/571355456.db2.gz	LFXCBMFDEZZYTG-CYBMUJFWSA-N	-1	3	357.863	1.194	50	30		FDEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)OCc2cc(C)on2)ccc1F	ZINC000031222054	263391192	/nfs/dbraw/zinc/39/11/92/263391192.db2.gz	DYIUHRDFWHNILK-UHFFFAOYSA-N	-1	3	354.359	1.943	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(O)cc1	ZINC000004192769	518289248	/nfs/dbraw/zinc/28/92/48/518289248.db2.gz	CIVFXUCXQYCWNB-CYBMUJFWSA-N	-1	3	355.350	1.329	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OC)cc1	ZINC000004284302	518291786	/nfs/dbraw/zinc/29/17/86/518291786.db2.gz	WQYCFLNYQLASFZ-CQSZACIVSA-N	-1	3	369.377	1.632	50	30		FDEAHM
N#Cc1ccc(C(=O)N2CCc3c(nc(-c4ccccc4)[n-]c3=O)C2)cn1	ZINC000072131001	522160977	/nfs/dbraw/zinc/16/09/77/522160977.db2.gz	IGVGWPKUXHURQL-UHFFFAOYSA-N	-1	3	357.373	1.902	50	30		FDEAHM
CNS(=O)(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)c1	ZINC000006908222	522305656	/nfs/dbraw/zinc/30/56/56/522305656.db2.gz	NWOFVIMSGKPOOY-CYBMUJFWSA-N	-1	3	354.391	1.961	50	30		FDEAHM
Nc1nc2c(c(=O)[n-]1)CCN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2	ZINC000299758080	527558584	/nfs/dbraw/zinc/55/85/84/527558584.db2.gz	AVIYQSLYFZUPNA-UHFFFAOYSA-N	-1	3	364.405	1.856	50	30		FDEAHM
O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc2c(c1)OCO2	ZINC000000921385	518223376	/nfs/dbraw/zinc/22/33/76/518223376.db2.gz	YHMUEOQIHAUSER-CYBMUJFWSA-N	-1	3	353.334	1.356	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(C)cc1	ZINC000006427032	518371629	/nfs/dbraw/zinc/37/16/29/518371629.db2.gz	BZQSGZIZAZMFST-CQSZACIVSA-N	-1	3	353.378	1.932	50	30		FDEAHM
O=C(CCn1nnc2ccccc2c1=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000026253450	519111875	/nfs/dbraw/zinc/11/18/75/519111875.db2.gz	IKEMQJTZQJVIIW-UHFFFAOYSA-N	-1	3	353.264	1.607	50	30		FDEAHM
O=C(CCn1nnc2ccccc2c1=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000026253450	519111880	/nfs/dbraw/zinc/11/18/80/519111880.db2.gz	IKEMQJTZQJVIIW-UHFFFAOYSA-N	-1	3	353.264	1.607	50	30		FDEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N(C)Cc1cnc(NC)nc1)C2	ZINC000067694659	523546165	/nfs/dbraw/zinc/54/61/65/523546165.db2.gz	JUXDCPMZLIIXLU-ZDUSSCGKSA-N	-1	3	356.430	1.588	50	30		FDEAHM
N#Cc1cc2c(ccn(CCc3cnn(-c4ccccc4)c3)c2=O)[n-]c1=O	ZINC000067935259	523641195	/nfs/dbraw/zinc/64/11/95/523641195.db2.gz	IRSOGMDSIMMCDF-UHFFFAOYSA-N	-1	3	357.373	1.990	50	30		FDEAHM
COC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000252460261	537249758	/nfs/dbraw/zinc/24/97/58/537249758.db2.gz	CXXCTGUBGXSLBK-UHFFFAOYSA-N	-1	3	350.400	1.326	50	30		FDEAHM
COc1cc(C=NNc2[nH]c(=O)nnc2C)cc(Br)c1[O-]	ZINC000003946852	204117362	/nfs/dbraw/zinc/11/73/62/204117362.db2.gz	NKFDRXLJOVXXBG-LHHJGKSTSA-N	-1	3	354.164	1.396	50	30		FDEAHM
Cn1cccc1Cc1nnc(SCC(=O)N[O-])n1-c1ccc(F)cc1	ZINC000004270235	204129434	/nfs/dbraw/zinc/12/94/34/204129434.db2.gz	HTQPXBNNWSASNG-UHFFFAOYSA-N	-1	3	361.402	1.933	50	30		FDEAHM
O=S(=O)([N-]CC#CCN1CCCC1)c1ccc(Br)s1	ZINC000075164728	205036358	/nfs/dbraw/zinc/03/63/58/205036358.db2.gz	YEFLIKPEFBZZFO-UHFFFAOYSA-N	-1	3	363.302	1.888	50	30		FDEAHM
COc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1OC	ZINC000000951784	518223693	/nfs/dbraw/zinc/22/36/93/518223693.db2.gz	UWTIQPOLWMNQEF-AWEZNQCLSA-N	-1	3	369.377	1.645	50	30		FDEAHM
C=CCN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21	ZINC000008843730	518488216	/nfs/dbraw/zinc/48/82/16/518488216.db2.gz	NDTGXNDABMBZAI-SFHVURJKSA-N	-1	3	372.450	1.991	50	30		FDEAHM
CCOC([O-])=NC(=O)C(=CNc1cc([N+](=O)[O-])ccc1OC)C(C)=O	ZINC000017118212	518776365	/nfs/dbraw/zinc/77/63/65/518776365.db2.gz	GCMMQZVDNLTMTJ-FLIBITNWSA-N	-1	3	351.315	1.761	50	30		FDEAHM
CCOC(=O)[N-]C(=O)C(=CNc1cc([N+](=O)[O-])ccc1OC)C(C)=O	ZINC000017118212	518776368	/nfs/dbraw/zinc/77/63/68/518776368.db2.gz	GCMMQZVDNLTMTJ-FLIBITNWSA-N	-1	3	351.315	1.761	50	30		FDEAHM
CC(=O)[N-][C@@H](N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000097950959	525197559	/nfs/dbraw/zinc/19/75/59/525197559.db2.gz	RVHKHGCTGWZBIT-QMMMGPOBSA-N	-1	3	358.229	1.952	50	30		FDEAHM
CCOC(=O)C(=N[N-]c1cc(C(=O)OC)cc(C(=O)OC)c1)C(C)=O	ZINC000252631070	537250886	/nfs/dbraw/zinc/25/08/86/537250886.db2.gz	VHNOSDQMRRHLBZ-UHFFFAOYSA-N	-1	3	350.327	1.180	50	30		FDEAHM
CCOC([O-])=NC(=O)C(=CNc1cc([N+](=O)[O-])ccc1OC)C(C)=O	ZINC000103840103	570852595	/nfs/dbraw/zinc/85/25/95/570852595.db2.gz	GCMMQZVDNLTMTJ-DHZHZOJOSA-N	-1	3	351.315	1.761	50	30		FDEAHM
CCOC(=O)[N-]C(=O)C(=CNc1cc([N+](=O)[O-])ccc1OC)C(C)=O	ZINC000103840103	570852600	/nfs/dbraw/zinc/85/26/00/570852600.db2.gz	GCMMQZVDNLTMTJ-DHZHZOJOSA-N	-1	3	351.315	1.761	50	30		FDEAHM
Cc1c(C(=O)Nc2nnc(SCC(=O)N[O-])s2)cccc1[N+](=O)[O-]	ZINC000077099356	205037069	/nfs/dbraw/zinc/03/70/69/205037069.db2.gz	ANIRCIROHCADBM-UHFFFAOYSA-N	-1	3	369.384	1.605	50	30		FDEAHM
COc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)c(OC)c1	ZINC000018199466	220227459	/nfs/dbraw/zinc/22/74/59/220227459.db2.gz	YPFJRSSYGLMXKT-AWEZNQCLSA-N	-1	3	369.377	1.645	50	30		FDEAHM
COc1ccc(OC)c([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)c1	ZINC000018199468	220227519	/nfs/dbraw/zinc/22/75/19/220227519.db2.gz	HNXWKMYZXCXMMX-CQSZACIVSA-N	-1	3	369.377	1.645	50	30		FDEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1Cc1ccc(F)cc1	ZINC000007996534	206215037	/nfs/dbraw/zinc/21/50/37/206215037.db2.gz	FJNWSYDFJFNVII-UHFFFAOYSA-N	-1	3	350.353	1.774	50	30		FDEAHM
COc1cc(/C=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000017072854	518775125	/nfs/dbraw/zinc/77/51/25/518775125.db2.gz	BIWMCYKLZBRQEU-OQLLNIDSSA-N	-1	3	351.340	1.621	50	30		FDEAHM
C=C(C)CN1CCN(C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)[O-])CC1	ZINC000071283264	522108887	/nfs/dbraw/zinc/10/88/87/522108887.db2.gz	JMHAHCXCISMYAR-HNNXBMFYSA-N	-1	3	361.442	1.615	50	30		FDEAHM
C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccc3n[n-]nc3c1)CC2	ZINC000091505672	524720096	/nfs/dbraw/zinc/72/00/96/524720096.db2.gz	QTGBETCABPNMET-UHFFFAOYSA-N	-1	3	353.426	1.989	50	30		FDEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3ccc(C(F)(F)F)nc3)C[C@H]2C1=O	ZINC000077428165	203801408	/nfs/dbraw/zinc/80/14/08/203801408.db2.gz	AKJZBXPOBHIAJY-LRDDRELGSA-N	-1	3	369.343	1.631	50	30		FDEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])o1	ZINC000004549167	204145794	/nfs/dbraw/zinc/14/57/94/204145794.db2.gz	GONFSRLXWBVSEF-LBPRGKRZSA-N	-1	3	372.337	1.765	50	30		FDEAHM
COc1cccc(N2CC(=O)C(c3nc4ccc(C)cc4c(=O)[n-]3)=C2N)c1	ZINC000001792383	206150599	/nfs/dbraw/zinc/15/05/99/206150599.db2.gz	VVURBZSACCPVIA-UHFFFAOYSA-N	-1	3	362.389	1.957	50	30		FDEAHM
C=C[C@@](C)(O)CN1CCc2nc(Cc3ccc(OC)cc3)[n-]c(=O)c2C1	ZINC000004720182	518309292	/nfs/dbraw/zinc/30/92/92/518309292.db2.gz	ZDRAMHLZROFUPX-HXUWFJFHSA-N	-1	3	355.438	1.664	50	30		FDEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(OC)c(O)c2)c1	ZINC000032575624	524874925	/nfs/dbraw/zinc/87/49/25/524874925.db2.gz	RNIXCRLLANQONB-YVLHZVERSA-N	-1	3	366.395	1.730	50	30		FDEAHM
C=CCSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(OC)c1	ZINC000004061402	206166256	/nfs/dbraw/zinc/16/62/56/206166256.db2.gz	OTOYWCHNRRPGMT-UHFFFAOYSA-N	-1	3	371.422	1.521	50	30		FDEAHM
COc1cc(/C=N\[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	ZINC000032575674	522008833	/nfs/dbraw/zinc/00/88/33/522008833.db2.gz	PRLRKJYEERDYOE-DHDCSXOGSA-N	-1	3	351.340	1.621	50	30		FDEAHM
Nc1cc(=O)[n-]c(CCNC(=O)CC2=C(c3ccccc3)CCC2=O)n1	ZINC000223399010	527458934	/nfs/dbraw/zinc/45/89/34/527458934.db2.gz	FSZABXMIPVNGIK-UHFFFAOYSA-N	-1	3	352.394	1.630	50	30		FDEAHM
C=CCn1c(=O)[n-]nc1S(=O)(=O)CCc1ccc2c(c1)OC(F)(F)O2	ZINC000585091618	571320351	/nfs/dbraw/zinc/32/03/51/571320351.db2.gz	QTPOCHVOESWOLO-UHFFFAOYSA-N	-1	3	373.337	1.508	50	30		FDEAHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@H](C)OC2=O	ZINC000014852066	220133583	/nfs/dbraw/zinc/13/35/83/220133583.db2.gz	NEQZWEXWOFPKOT-BYRRXHGESA-N	-1	3	362.378	1.600	50	30	investigational	FDEAHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O	ZINC000014852066	220133585	/nfs/dbraw/zinc/13/35/85/220133585.db2.gz	NEQZWEXWOFPKOT-BYRRXHGESA-N	-1	3	362.378	1.600	50	30	investigational	FDEAHM
CCOC(=O)C(C#N)=N[N-]c1cccc(S(=O)(=O)N(CC)CC)c1	ZINC000004183817	207005732	/nfs/dbraw/zinc/00/57/32/207005732.db2.gz	SCIQOOHFSAKMBA-NBVRZTHBSA-N	-1	3	352.416	1.572	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(Cn2ccnn2)CC1	ZINC000328810563	259059824	/nfs/dbraw/zinc/05/98/24/259059824.db2.gz	OJRACQPAYQZSRF-UHFFFAOYSA-N	-1	3	368.441	1.739	50	30		FDEAHM
O=C(C[C@H]1SC(N=Nc2csc(=O)[n-]2)NC1=O)Nc1ccccc1	ZINC000012378591	263370945	/nfs/dbraw/zinc/37/09/45/263370945.db2.gz	FIGOVWQUICFBRE-SECBINFHSA-N	-1	3	363.424	1.373	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(O)cc1	ZINC000012338848	518605625	/nfs/dbraw/zinc/60/56/25/518605625.db2.gz	CIVFXUCXQYCWNB-ZDUSSCGKSA-N	-1	3	355.350	1.329	50	30		FDEAHM
CC(C)(C)c1nnc(N/N=C/c2c([O-])ccc3ccccc32)n(N)c1=O	ZINC000016740124	518768356	/nfs/dbraw/zinc/76/83/56/518768356.db2.gz	BEAHRHLZGZQIFJ-KEBDBYFISA-N	-1	3	352.398	1.954	50	30		FDEAHM
CCc1nnc(N=NCc2cc(I)ccc2[O-])n1N	ZINC000098086394	209204733	/nfs/dbraw/zinc/20/47/33/209204733.db2.gz	SXRVQGNZXPCOJW-MKMNVTDBSA-N	-1	3	372.170	1.311	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H]1Cn1ccnc1	ZINC000177757544	174155060	/nfs/dbraw/zinc/15/50/60/174155060.db2.gz	NTIXBOCBXBTZFW-OAHLLOKOSA-N	-1	3	353.426	1.684	50	30		FDEAHM
COc1ccccc1NN=C1C(=O)[N-]N(C)C1=NC(=O)c1ccc(C)cc1	ZINC000006009140	518360816	/nfs/dbraw/zinc/36/08/16/518360816.db2.gz	HUOGBVRMBJVTJP-HJHWCBIISA-N	-1	3	365.393	1.987	50	30		FDEAHM
N#Cc1cc2c(ccn(Cc3noc(Cc4cccs4)n3)c2=O)[n-]c1=O	ZINC000067842180	523606656	/nfs/dbraw/zinc/60/66/56/523606656.db2.gz	OGHSZIWZJDTAQF-UHFFFAOYSA-N	-1	3	365.374	1.645	50	30		FDEAHM
O=S(=O)([N-]CC#CCOc1ccc2c(c1)OCO2)c1ccccc1F	ZINC000090731008	527209570	/nfs/dbraw/zinc/20/95/70/527209570.db2.gz	GUDOOAYAVDIIMB-UHFFFAOYSA-N	-1	3	363.366	1.915	50	30		FDEAHM
Cn1nc(CC(=O)Nc2n[n-]c([C@@H]3CCCO3)n2)c2ccccc2c1=O	ZINC000095478577	209058861	/nfs/dbraw/zinc/05/88/61/209058861.db2.gz	IMWNXFHYVTVSIO-ZDUSSCGKSA-N	-1	3	354.370	1.734	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccccc1OC	ZINC000004278882	518292360	/nfs/dbraw/zinc/29/23/60/518292360.db2.gz	ZJSAEVAFHOBZDF-AWEZNQCLSA-N	-1	3	369.377	1.632	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1COc2ccccc2O1	ZINC000012877307	518640884	/nfs/dbraw/zinc/64/08/84/518640884.db2.gz	OXVPBTCEEZEUMK-CQSZACIVSA-N	-1	3	367.405	1.752	50	30		FDEAHM
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccccc2[O-])n1	ZINC000002733211	522298895	/nfs/dbraw/zinc/29/88/95/522298895.db2.gz	CNIHCBALMDJBNI-CAOOACKPSA-N	-1	3	358.383	1.599	50	30		FDEAHM
CN(/N=C/c1ccccc1[O-])C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21	ZINC000059383456	522337689	/nfs/dbraw/zinc/33/76/89/522337689.db2.gz	ZTCXSDJWKYHTPD-CXUHLZMHSA-N	-1	3	360.351	1.715	50	30		FDEAHM
CN(C)c1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1	ZINC000017950791	220219489	/nfs/dbraw/zinc/21/94/89/220219489.db2.gz	OBVXEECJIGGTKD-AWEZNQCLSA-N	-1	3	352.394	1.694	50	30		FDEAHM
NS(=O)(=O)c1ccc([N-]N=C2c3ccccc3NC2=O)c([N+](=O)[O-])c1	ZINC000012490472	207382447	/nfs/dbraw/zinc/38/24/47/207382447.db2.gz	YXVPTXSKLJYZSK-UHFFFAOYSA-N	-1	3	361.339	1.011	50	30		FDEAHM
Cn1nc(CC(=O)Nc2n[n-]c([C@H]3CCCO3)n2)c2ccccc2c1=O	ZINC000095478578	209058607	/nfs/dbraw/zinc/05/86/07/209058607.db2.gz	IMWNXFHYVTVSIO-CYBMUJFWSA-N	-1	3	354.370	1.734	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(C#N)cc1	ZINC000004192772	518289026	/nfs/dbraw/zinc/28/90/26/518289026.db2.gz	UWAPMDVHUGEKNK-AWEZNQCLSA-N	-1	3	364.361	1.495	50	30		FDEAHM
COc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2[O-])cc1OC	ZINC000032575656	525016855	/nfs/dbraw/zinc/01/68/55/525016855.db2.gz	OLICIIFFPUMFGS-SXGWCWSVSA-N	-1	3	352.368	1.427	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(C#N)cc1	ZINC000004192773	518288767	/nfs/dbraw/zinc/28/87/67/518288767.db2.gz	UWAPMDVHUGEKNK-CQSZACIVSA-N	-1	3	364.361	1.495	50	30		FDEAHM
C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(C)(=O)=O)cc2)C1	ZINC000021706792	518880426	/nfs/dbraw/zinc/88/04/26/518880426.db2.gz	PSRCOAGAUZYMQR-AWEZNQCLSA-N	-1	3	365.455	1.213	50	30		FDEAHM
COc1cc([N+](=O)[O-])ccc1[N-]N=C1C(=O)N(c2ccccc2)N=C1N	ZINC000103122194	209246967	/nfs/dbraw/zinc/24/69/67/209246967.db2.gz	GWNSZTWHTSRXJJ-XMHGGMMESA-N	-1	3	354.326	1.690	50	30		FDEAHM
CC(=O)N1CC2(C[C@@H]1C(=O)[O-])CCN(Cc1cc(C#N)n(C)c1C)CC2	ZINC000092037849	209012905	/nfs/dbraw/zinc/01/29/05/209012905.db2.gz	QSNFASUDHYWHBO-QGZVFWFLSA-N	-1	3	358.442	1.493	50	30		FDEAHM
C#CCOc1ccccc1CN1CCc2nc(N(C)C)[n-]c(=O)c2CC1	ZINC000065493525	522827103	/nfs/dbraw/zinc/82/71/03/522827103.db2.gz	ACYDZUHRLPJSEC-UHFFFAOYSA-N	-1	3	352.438	1.449	50	30		FDEAHM
N#CCC[C@H](C#N)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1	ZINC000012895523	526465130	/nfs/dbraw/zinc/46/51/30/526465130.db2.gz	AMFISPJJGQEUME-CYBMUJFWSA-N	-1	3	352.485	1.934	50	30		FDEAHM
CCOc1cc(/C=N/NC(=N)c2nonc2N)cc(Br)c1[O-]	ZINC000002191433	518238646	/nfs/dbraw/zinc/23/86/46/518238646.db2.gz	WKAUOAZWSSLYPX-FZSIALSZSA-N	-1	3	369.179	1.468	50	30		FDEAHM
O=C(CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N[O-]	ZINC000020664990	518855933	/nfs/dbraw/zinc/85/59/33/518855933.db2.gz	DTNUFROJHNFDMB-UHFFFAOYSA-N	-1	3	352.387	1.912	50	30		FDEAHM
CNS(=O)(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)c1	ZINC000006908223	522304473	/nfs/dbraw/zinc/30/44/73/522304473.db2.gz	NWOFVIMSGKPOOY-ZDUSSCGKSA-N	-1	3	354.391	1.961	50	30		FDEAHM
N#C[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)[N-]CC(F)F)cc2)C1	ZINC000091391270	524698494	/nfs/dbraw/zinc/69/84/94/524698494.db2.gz	BXHXGAWQCHHTIG-LLVKDONJSA-N	-1	3	357.382	1.606	50	30		FDEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2cccc(OC)c2O)c1	ZINC000017075208	524874278	/nfs/dbraw/zinc/87/42/78/524874278.db2.gz	CRYDUOFGEHOFET-YVLHZVERSA-N	-1	3	366.395	1.730	50	30		FDEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1ccc([N+](=O)[O-])cc1	ZINC000004367497	207016429	/nfs/dbraw/zinc/01/64/29/207016429.db2.gz	OYOBSWRQYYCZHP-UHFFFAOYSA-N	-1	3	363.333	1.548	50	30		FDEAHM
CCOC(=O)N1CCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1	ZINC000032815010	208045893	/nfs/dbraw/zinc/04/58/93/208045893.db2.gz	SRZXVYIKAORLQA-UHFFFAOYSA-N	-1	3	360.414	1.097	50	30		FDEAHM
CCCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c([O-])nc(=O)n2C	ZINC000013550513	518660960	/nfs/dbraw/zinc/66/09/60/518660960.db2.gz	KQKOTDDTYKBMQG-UHFFFAOYSA-N	-1	3	371.357	1.188	50	30		FDEAHM
N#Cc1ccc(S(=O)(=O)[N-]CCN2CCCC[C@H]2CO)c(Cl)c1	ZINC000670472123	571049282	/nfs/dbraw/zinc/04/92/82/571049282.db2.gz	HDSVABUMADGPPR-ZDUSSCGKSA-N	-1	3	357.863	1.337	50	30		FDEAHM
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018199444	211194615	/nfs/dbraw/zinc/19/46/15/211194615.db2.gz	UXEJCMDKKRWXJC-GFCCVEGCSA-N	-1	3	354.322	1.536	50	30		FDEAHM
COc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1O	ZINC000018199419	211193940	/nfs/dbraw/zinc/19/39/40/211193940.db2.gz	DEFTVQWCSKJXGO-CYBMUJFWSA-N	-1	3	355.350	1.342	50	30		FDEAHM
N#Cc1c(COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cn2ccccc12	ZINC000011530047	518562098	/nfs/dbraw/zinc/56/20/98/518562098.db2.gz	ACGITZBKVASEJW-UHFFFAOYSA-N	-1	3	374.356	1.558	50	30		FDEAHM
O=C(Cn1nc2c(cc1=O)CCCCC2)Nc1nnc(C(F)(F)F)[n-]1	ZINC000095478920	525077508	/nfs/dbraw/zinc/07/75/08/525077508.db2.gz	KYOBPWXZVYBXEA-UHFFFAOYSA-N	-1	3	356.308	1.937	50	30		FDEAHM
O=C(Cn1nc2c(cc1=O)CCCCC2)Nc1nc(C(F)(F)F)n[n-]1	ZINC000095478920	525077519	/nfs/dbraw/zinc/07/75/19/525077519.db2.gz	KYOBPWXZVYBXEA-UHFFFAOYSA-N	-1	3	356.308	1.937	50	30		FDEAHM
N#Cc1ccc(S(=O)(=O)[N-]CCN2CCCC[C@@H]2CO)c(Cl)c1	ZINC000670472122	571049272	/nfs/dbraw/zinc/04/92/72/571049272.db2.gz	HDSVABUMADGPPR-CYBMUJFWSA-N	-1	3	357.863	1.337	50	30		FDEAHM
N#Cc1ccc(S(=O)(=O)[N-]CCN2CCC[C@H](CO)C2)c(Cl)c1	ZINC000670458322	571355478	/nfs/dbraw/zinc/35/54/78/571355478.db2.gz	LFXCBMFDEZZYTG-ZDUSSCGKSA-N	-1	3	357.863	1.194	50	30		FDEAHM
CCOC(=O)C(=N[N-]c1cc(C(=O)OC)cc(C(=O)OC)c1)C(C)=O	ZINC000000662529	210259190	/nfs/dbraw/zinc/25/91/90/210259190.db2.gz	VHNOSDQMRRHLBZ-QGOAFFKASA-N	-1	3	350.327	1.180	50	30		FDEAHM
COc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)c(OC)c1	ZINC000018199464	211194376	/nfs/dbraw/zinc/19/43/76/211194376.db2.gz	YPFJRSSYGLMXKT-CQSZACIVSA-N	-1	3	369.377	1.645	50	30		FDEAHM
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018199380	211193268	/nfs/dbraw/zinc/19/32/68/211193268.db2.gz	IQDICNMLJNSKHL-GFCCVEGCSA-N	-1	3	354.322	1.536	50	30		FDEAHM
COC(=O)c1cc(C#N)c(N2CCC[C@H](c3cc(=O)[n-]c(C)n3)C2)nc1C	ZINC000077470545	132185926	/nfs/dbraw/zinc/18/59/26/132185926.db2.gz	QZVIZKKQFPISBJ-ZDUSSCGKSA-N	-1	3	367.409	1.824	50	30		FDEAHM
C=CCc1cccc(/C=N/N=C(/C)c2nnn(-c3nonc3N)c2C)c1[O-]	ZINC000004534892	518303571	/nfs/dbraw/zinc/30/35/71/518303571.db2.gz	YZFBEXSPHCZJLM-ZERQYDHYSA-N	-1	3	366.385	1.818	50	30		FDEAHM
CCOc1cc(C=NNC(=N)c2nonc2N)cc(Br)c1[O-]	ZINC000252634066	537250930	/nfs/dbraw/zinc/25/09/30/537250930.db2.gz	WKAUOAZWSSLYPX-UHFFFAOYSA-N	-1	3	369.179	1.258	50	30		FDEAHM
CC(=O)C1=C(C)OC(=O)[C@]1([N-]S(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000096231760	222093275	/nfs/dbraw/zinc/09/32/75/222093275.db2.gz	WAWYJGAQOXSDTO-ZDUSSCGKSA-N	-1	3	363.313	1.686	50	30		FDEAHM
O=C(N[O-])[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1	ZINC000012560972	518620924	/nfs/dbraw/zinc/62/09/24/518620924.db2.gz	YNSHMLZFNCCMAS-ZETCQYMHSA-N	-1	3	369.262	1.417	50	30		FDEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N(C)Cc1cnc(NC)nc1)C2	ZINC000067694658	523547417	/nfs/dbraw/zinc/54/74/17/523547417.db2.gz	JUXDCPMZLIIXLU-CYBMUJFWSA-N	-1	3	356.430	1.588	50	30		FDEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(O)c(O)c2)c1	ZINC000032575626	524874768	/nfs/dbraw/zinc/87/47/68/524874768.db2.gz	MLHNQYHYXHFOBV-SXGWCWSVSA-N	-1	3	352.368	1.427	50	30		FDEAHM
O=C(CSc1nnc(CSc2ncccn2)n1-c1ccccc1)N[O-]	ZINC000004270240	219558990	/nfs/dbraw/zinc/55/89/90/219558990.db2.gz	DCRCQLYTICNFCS-UHFFFAOYSA-N	-1	3	374.451	1.947	50	30		FDEAHM
O=C1c2ccccc2C2=C1[C@H](c1cccc(O)c1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201094	211195661	/nfs/dbraw/zinc/19/56/61/211195661.db2.gz	NTKRCONBBFYODN-ZDUSSCGKSA-N	-1	3	359.341	1.934	50	30		FDEAHM
C=CCSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(OC)cc1	ZINC000004061409	518285763	/nfs/dbraw/zinc/28/57/63/518285763.db2.gz	SCCAYDAMBANNPS-UHFFFAOYSA-N	-1	3	371.422	1.521	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(C)cc1	ZINC000006427001	210107985	/nfs/dbraw/zinc/10/79/85/210107985.db2.gz	BZQSGZIZAZMFST-AWEZNQCLSA-N	-1	3	353.378	1.932	50	30		FDEAHM
COC(=O)c1ccc(/C=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000017074710	211177420	/nfs/dbraw/zinc/17/74/20/211177420.db2.gz	STXMEMFKHDIEQY-MHWRWJLKSA-N	-1	3	363.351	1.694	50	30		FDEAHM
CCCCNC(=O)Cc1sc(NN=Cc2ccc(OC)cc2)nc1[O-]	ZINC000013147158	518652713	/nfs/dbraw/zinc/65/27/13/518652713.db2.gz	NHHFNKZRQFBVTF-AWEZNQCLSA-N	-1	3	362.455	1.923	50	30		FDEAHM
C=CCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)C[C@H](C)O	ZINC000036207273	519618682	/nfs/dbraw/zinc/61/86/82/519618682.db2.gz	HLUUCTOOKZVAAT-JTQLQIEISA-N	-1	3	365.455	1.839	50	30		FDEAHM
NC(=O)c1ccccc1OCC#CC[N-]S(=O)(=O)c1cccs1	ZINC000090743956	524613113	/nfs/dbraw/zinc/61/31/13/524613113.db2.gz	QGVPKMQPRKNZOA-UHFFFAOYSA-N	-1	3	350.421	1.208	50	30		FDEAHM
C[C@H](C(=O)[O-])N1CC2(CCC1=O)CCN(Cc1cc(C#N)n(C)c1)CC2	ZINC000091997411	524825920	/nfs/dbraw/zinc/82/59/20/524825920.db2.gz	ORXDJPHFEOZZKJ-CQSZACIVSA-N	-1	3	358.442	1.574	50	30		FDEAHM
COc1cccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)c1OC	ZINC000018199425	211193438	/nfs/dbraw/zinc/19/34/38/211193438.db2.gz	CQOSNZPQRXWLIA-ZDUSSCGKSA-N	-1	3	369.377	1.645	50	30		FDEAHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C/c2cnc3ccccc3n2)cc1	ZINC000017073750	211177838	/nfs/dbraw/zinc/17/78/38/211177838.db2.gz	UTWFUXCBUGAKCD-LICLKQGHSA-N	-1	3	357.351	1.850	50	30		FDEAHM
N#Cc1c(N)nc2c(c1-c1ccc([O-])cc1)CN(C(=O)[C@@H]1CCCO1)CC2	ZINC000071750823	221362765	/nfs/dbraw/zinc/36/27/65/221362765.db2.gz	BJVQILHMHJKEJS-KRWDZBQOSA-N	-1	3	364.405	1.972	50	30		FDEAHM
Cn1cccc1Cc1nnc(SCC(=O)N[O-])n1Cc1ccccc1	ZINC000004270238	518291859	/nfs/dbraw/zinc/29/18/59/518291859.db2.gz	ZNKCGTJWHRZMMZ-UHFFFAOYSA-N	-1	3	357.439	1.853	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1ccco1)N(C)C	ZINC000022381324	211348839	/nfs/dbraw/zinc/34/88/39/211348839.db2.gz	AWKAKUWPGMZVJL-INIZCTEOSA-N	-1	3	356.426	1.808	50	30		FDEAHM
C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1[O-]	ZINC000002851451	518252190	/nfs/dbraw/zinc/25/21/90/518252190.db2.gz	JOKHHBHWDYKSMC-UHFFFAOYSA-N	-1	3	360.439	1.788	50	30		FDEAHM
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc(OC)cc2)[n-]c1=O	ZINC000020018819	520715944	/nfs/dbraw/zinc/71/59/44/520715944.db2.gz	FIQLIBZBHLTTTB-UHFFFAOYSA-N	-1	3	373.413	1.641	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC([C@@H](C)N2CCN(C)CC2)CC1	ZINC000077393235	523321283	/nfs/dbraw/zinc/32/12/83/523321283.db2.gz	JDQBPAFOWJYHBM-OAHLLOKOSA-N	-1	3	371.485	1.455	50	30		FDEAHM
Cn1cc(CN2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)[O-])C2)cc1C#N	ZINC000091657436	524755276	/nfs/dbraw/zinc/75/52/76/524755276.db2.gz	VYEFBBXXJWGONH-KXBFYZLASA-N	-1	3	356.426	1.042	50	30		FDEAHM
C=CCc1cccc(/C=N/N=C(\C)c2nnn(-c3nonc3N)c2C)c1[O-]	ZINC000000705121	210262735	/nfs/dbraw/zinc/26/27/35/210262735.db2.gz	YZFBEXSPHCZJLM-LQGKIZFRSA-N	-1	3	366.385	1.818	50	30		FDEAHM
C=CCN1c2ccc(C)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O	ZINC000008843724	210136661	/nfs/dbraw/zinc/13/66/61/210136661.db2.gz	QXMHJMVZBZBYHX-KRWDZBQOSA-N	-1	3	358.423	1.683	50	30		FDEAHM
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018199446	211194127	/nfs/dbraw/zinc/19/41/27/211194127.db2.gz	UXEJCMDKKRWXJC-LBPRGKRZSA-N	-1	3	354.322	1.536	50	30		FDEAHM
C=C(C)CN1CCN(C[C@H](CC(=O)NCc2ccccc2)C(=O)[O-])CC1	ZINC000071281158	518604573	/nfs/dbraw/zinc/60/45/73/518604573.db2.gz	DTCKVBKDWCUSBD-SFHVURJKSA-N	-1	3	359.470	1.587	50	30		FDEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc3c(c2)OCO3)c1	ZINC000032568408	524874364	/nfs/dbraw/zinc/87/43/64/524874364.db2.gz	OMSMAXKIBVRGHG-MFOYZWKCSA-N	-1	3	364.379	1.745	50	30		FDEAHM
O=C1[N-]C(N=NC2N=C(Cc3ccccc3)C(=O)N2)=NC1=Cc1ccccc1	ZINC000136979862	524221092	/nfs/dbraw/zinc/22/10/92/524221092.db2.gz	DKIKFGZSEFHSHP-UKVBVZPVSA-N	-1	3	372.388	1.134	50	30		FDEAHM
COc1ccccc1NC(=O)C[C@@H]1N=C(NN=Cc2ccccc2)[N-]C1=O	ZINC000103243942	524602365	/nfs/dbraw/zinc/60/23/65/524602365.db2.gz	AJAGAMNXBCYXOM-SLDJAQPHSA-N	-1	3	365.393	1.502	50	30		FDEAHM
Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1cccc(C#CC(C)(C)O)c1)C2	ZINC000071765333	221373092	/nfs/dbraw/zinc/37/30/92/221373092.db2.gz	YAEYRIYCWLUCIN-UHFFFAOYSA-N	-1	3	351.406	1.399	50	30		FDEAHM
COc1ccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c([O-])c1	ZINC000082093038	132194230	/nfs/dbraw/zinc/19/42/30/132194230.db2.gz	DHFNRMLXIVSQTC-UHFFFAOYSA-N	-1	3	351.362	1.761	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(F)cc1	ZINC000004192779	518288649	/nfs/dbraw/zinc/28/86/49/518288649.db2.gz	IBXBPZXSUFKWNH-CYBMUJFWSA-N	-1	3	357.341	1.763	50	30		FDEAHM
C=CCN1c2ccc(C)cc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O	ZINC000008843723	518488246	/nfs/dbraw/zinc/48/82/46/518488246.db2.gz	QXMHJMVZBZBYHX-QGZVFWFLSA-N	-1	3	358.423	1.683	50	30		FDEAHM
CCCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c([O-])nc(=O)n2C	ZINC000016944312	220198414	/nfs/dbraw/zinc/19/84/14/220198414.db2.gz	KQKOTDDTYKBMQG-RQZCQDPDSA-N	-1	3	371.357	1.188	50	30		FDEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCC(n3cnnc3)CC1)C2	ZINC000067690962	221272611	/nfs/dbraw/zinc/27/26/11/221272611.db2.gz	ZQWNRXBKQVBCIZ-AWEZNQCLSA-N	-1	3	356.430	1.553	50	30		FDEAHM
CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc([N+](=O)[O-])o1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000100144897	222236955	/nfs/dbraw/zinc/23/69/55/222236955.db2.gz	FDVQVYZQAQUTFQ-LLVKDONJSA-N	-1	3	372.337	1.765	50	30		FDEAHM
COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(OC)c1[O-]	ZINC000002742635	518246954	/nfs/dbraw/zinc/24/69/54/518246954.db2.gz	JHMZBTSRVWCIIE-GIJQJNRQSA-N	-1	3	356.386	1.994	50	30		FDEAHM
CCCn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c([O-])nc(=O)n2C	ZINC000003893135	518281589	/nfs/dbraw/zinc/28/15/89/518281589.db2.gz	SZKMVPHXFMYSGN-YBFXNURJSA-N	-1	3	369.429	1.345	50	30	biogenic	FDEAHM
O=C(N[O-])[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1	ZINC000012560970	518621125	/nfs/dbraw/zinc/62/11/25/518621125.db2.gz	YNSHMLZFNCCMAS-SSDOTTSWSA-N	-1	3	369.262	1.417	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC([C@@H](C)N2CCOCC2)CC1	ZINC000072473790	522295247	/nfs/dbraw/zinc/29/52/47/522295247.db2.gz	VBAAZLAETVCAJN-CQSZACIVSA-N	-1	3	358.442	1.540	50	30		FDEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc([N+](=O)[O-])o2)c1	ZINC000017073432	524874589	/nfs/dbraw/zinc/87/45/89/524874589.db2.gz	CQJGUHOPTQZRAR-ZSOIEALJSA-N	-1	3	355.328	1.517	50	30		FDEAHM
C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)ccc1Cl)[C@H]1CCOC1	ZINC000170616421	525646118	/nfs/dbraw/zinc/64/61/18/525646118.db2.gz	RSGVUQSKXWEOJI-WCQYABFASA-N	-1	3	357.815	1.443	50	30		FDEAHM
COc1cc([N+](=O)[O-])ccc1[N-]N=C1C(=O)N(c2ccccc2)N=C1N	ZINC000252606859	537251021	/nfs/dbraw/zinc/25/10/21/537251021.db2.gz	GWNSZTWHTSRXJJ-UHFFFAOYSA-N	-1	3	354.326	1.690	50	30		FDEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(F)cc1	ZINC000012338847	219983041	/nfs/dbraw/zinc/98/30/41/219983041.db2.gz	IBXBPZXSUFKWNH-ZDUSSCGKSA-N	-1	3	357.341	1.763	50	30		FDEAHM
O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@@H]1CC(=O)N(CC(F)(F)F)C1	ZINC000048237635	221001834	/nfs/dbraw/zinc/00/18/34/221001834.db2.gz	ANWJGDLMRNTMMY-MRVPVSSYSA-N	-1	3	354.292	1.866	50	30		FDEAHM
O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@@H]1CC(=O)N(CC(F)(F)F)C1	ZINC000048237635	221001837	/nfs/dbraw/zinc/00/18/37/221001837.db2.gz	ANWJGDLMRNTMMY-MRVPVSSYSA-N	-1	3	354.292	1.866	50	30		FDEAHM
O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@@H]1CC(=O)N(CC(F)(F)F)C1	ZINC000048237635	221001839	/nfs/dbraw/zinc/00/18/39/221001839.db2.gz	ANWJGDLMRNTMMY-MRVPVSSYSA-N	-1	3	354.292	1.866	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](C(C)C)N1CCOCC1	ZINC000023182165	518935671	/nfs/dbraw/zinc/93/56/71/518935671.db2.gz	XDTDEECTJCERSX-GOSISDBHSA-N	-1	3	374.485	1.269	50	30		FDEAHM
C=CCn1c(SCC(=O)[N-]C2=NCCS2)nnc1-c1cccnc1	ZINC000020171430	519206743	/nfs/dbraw/zinc/20/67/43/519206743.db2.gz	BKQSSMFQALCXQU-UHFFFAOYSA-N	-1	3	360.468	1.837	50	30		FDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nnc2n1CCCCC2	ZINC000040012925	519638708	/nfs/dbraw/zinc/63/87/08/519638708.db2.gz	KURGUVZFDJMNIJ-UHFFFAOYSA-N	-1	3	368.441	1.430	50	30		FDEAHM
COc1cc(C=Nc2c[nH]c(=O)[n-]c2=O)ccc1OC(=O)c1ccco1	ZINC000018043878	521997747	/nfs/dbraw/zinc/99/77/47/521997747.db2.gz	BJVKNZWNQVJSPV-QGMBQPNBSA-N	-1	3	355.306	1.635	50	30		FDEAHM
CCOc1cc(/C=N/NC(N)=S)cc(I)c1[O-]	ZINC000001191490	219387795	/nfs/dbraw/zinc/38/77/95/219387795.db2.gz	WTDXRXXOUPFCSR-WLRTZDKTSA-N	-1	3	365.196	1.563	50	30		FDEAHM
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018199382	220227284	/nfs/dbraw/zinc/22/72/84/220227284.db2.gz	IQDICNMLJNSKHL-LBPRGKRZSA-N	-1	3	354.322	1.536	50	30		FDEAHM
O=C1c2ccccc2C2=C1[C@@H](c1ccc(O)cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201100	220227884	/nfs/dbraw/zinc/22/78/84/220227884.db2.gz	KQEKCZLFZFROSZ-CYBMUJFWSA-N	-1	3	359.341	1.934	50	30		FDEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCC(n3cnnc3)CC1)C2	ZINC000067690960	221271721	/nfs/dbraw/zinc/27/17/21/221271721.db2.gz	ZQWNRXBKQVBCIZ-CQSZACIVSA-N	-1	3	356.430	1.553	50	30		FDEAHM
C=CCNC(=O)NC(=O)CN1CCC(C(=O)Nc2ccccc2[O-])CC1	ZINC000015043126	518906753	/nfs/dbraw/zinc/90/67/53/518906753.db2.gz	NLYLJFQWIZQWDP-UHFFFAOYSA-N	-1	3	360.414	1.055	50	30		FDEAHM
O=C(Cn1nc2c(cc1=O)CCCCC2)Nc1n[n-]c([C@H]2CCCO2)n1	ZINC000095479477	525078232	/nfs/dbraw/zinc/07/82/32/525078232.db2.gz	XEKYPOCZUYUVCW-CYBMUJFWSA-N	-1	3	358.402	1.770	50	30		FDEAHM
O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000000951789	219345282	/nfs/dbraw/zinc/34/52/82/219345282.db2.gz	YJSDPFARTUKFMV-GFCCVEGCSA-N	-1	3	354.322	1.536	50	30		FDEAHM
C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)[O-])CC1	ZINC000071283263	221338174	/nfs/dbraw/zinc/33/81/74/221338174.db2.gz	JMHAHCXCISMYAR-OAHLLOKOSA-N	-1	3	361.442	1.615	50	30		FDEAHM
CC[C@@H](C#N)NC(=O)c1cc(C2CC2)nc2c1c(=O)[n-]c(=O)n2CC(C)C	ZINC000060342055	221128813	/nfs/dbraw/zinc/12/88/13/221128813.db2.gz	DEUFFYXNEAOYGD-LBPRGKRZSA-N	-1	3	369.425	1.650	50	30		FDEAHM
CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2cccc(Cl)c2C)n1	ZINC000024203487	520905531	/nfs/dbraw/zinc/90/55/31/520905531.db2.gz	RDQZDRPIBHVFBZ-UHFFFAOYSA-N	-1	3	363.805	1.896	50	30		FDEAHM
CC(C)[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1C#N)C(N)=O	ZINC000225834832	537561513	/nfs/dbraw/zinc/56/15/13/537561513.db2.gz	YXUDQSZVWYBFES-LLVKDONJSA-N	-1	3	360.233	1.109	50	30		FDEAHM
COC(=O)c1cc([C@]([O-])(C(=O)OC)C(F)(F)F)c(N=CN(C)C)s1	ZINC000252511679	571281675	/nfs/dbraw/zinc/28/16/75/571281675.db2.gz	JOBNSMMJJGRSBT-LBPRGKRZSA-N	-1	3	368.333	1.679	50	30		FDEAHM
CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nnc(C(F)(F)F)[n-]2)C1	ZINC000048262690	221004312	/nfs/dbraw/zinc/00/43/12/221004312.db2.gz	JRDKRBGPIWNWHB-MRVPVSSYSA-N	-1	3	369.369	1.863	50	30		FDEAHM
CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nc(C(F)(F)F)n[n-]2)C1	ZINC000048262690	221004313	/nfs/dbraw/zinc/00/43/13/221004313.db2.gz	JRDKRBGPIWNWHB-MRVPVSSYSA-N	-1	3	369.369	1.863	50	30		FDEAHM
C#CCOc1cccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])c1	ZINC000071281792	221338344	/nfs/dbraw/zinc/33/83/44/221338344.db2.gz	ZOUMJADMZSZOGM-MRXNPFEDSA-N	-1	3	372.373	1.935	50	30		FDEAHM
C=C[C@](C)(O)CN1CCc2nc(Cc3ccc(OC)cc3)[n-]c(=O)c2C1	ZINC000004720181	518309555	/nfs/dbraw/zinc/30/95/55/518309555.db2.gz	ZDRAMHLZROFUPX-FQEVSTJZSA-N	-1	3	355.438	1.664	50	30		FDEAHM