smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1C[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C[C@H](C)O1	ZINC000020111338	206329114	/nfs/dbraw/zinc/32/91/14/206329114.db2.gz	ADDHZWLTSYXUMP-LAXRUJBYSA-N	1	1	363.498	2.621	40	30		FFEBMO
COC[C@@H]1CCC[N@H+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21	ZINC000217492673	206361998	/nfs/dbraw/zinc/36/19/98/206361998.db2.gz	REILRXPTAKYZGI-JLKUWVSASA-N	1	1	363.498	2.624	40	30		FFEBMO
C=CCn1cc(C[N@@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)c(C)n1	ZINC000072339796	507778665	/nfs/dbraw/zinc/77/86/65/507778665.db2.gz	KETOUXISYSHMJZ-MRXNPFEDSA-N	1	1	365.485	2.690	40	30		FFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2C(C)(C)CC)c2ccc(F)cc2)CC1	ZINC000020140014	203864824	/nfs/dbraw/zinc/86/48/24/203864824.db2.gz	GDFKYLDYPZTFAV-SFHVURJKSA-N	1	1	372.492	2.850	40	30		FFEBMO
COc1ccc(C[N@H+]2CC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cc1	ZINC000107728721	206023318	/nfs/dbraw/zinc/02/33/18/206023318.db2.gz	HQHRUAGYZLHBFA-NQIIRXRSSA-N	1	1	364.449	2.807	40	30		FFEBMO
C[N@H+]1CC[C@H](COCC2CC2)CC12CN(C(=O)c1cccc(C#N)c1)C2	ZINC000306135644	511760302	/nfs/dbraw/zinc/76/03/02/511760302.db2.gz	OWQSNYPXMGWBNZ-SFHVURJKSA-N	1	1	353.466	2.521	40	30		FFEBMO
Cc1ccc(/N=C2\c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1C	ZINC000408718393	513092867	/nfs/dbraw/zinc/09/28/67/513092867.db2.gz	WODDQMRMMMYZHV-XTQSDGFTSA-N	1	1	362.477	2.976	40	30		FFEBMO
Cc1cnccc1C[N@@H+]1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294864	518559228	/nfs/dbraw/zinc/55/92/28/518559228.db2.gz	VPRYGOJZHAFMMW-HXUWFJFHSA-N	1	1	371.448	2.949	40	30		FFEBMO
Cc1cnccc1C[N@H+]1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294864	518559229	/nfs/dbraw/zinc/55/92/29/518559229.db2.gz	VPRYGOJZHAFMMW-HXUWFJFHSA-N	1	1	371.448	2.949	40	30		FFEBMO
COc1cc(OC)c(OC)cc1/C=N\N1CC[NH+](Cc2ccccc2)CC1	ZINC000015938941	522820498	/nfs/dbraw/zinc/82/04/98/522820498.db2.gz	ISEYRRUPUMHJJR-JCMHNJIXSA-N	1	1	369.465	2.864	40	30		FFEBMO
COc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CC[N@@H+](C)C2	ZINC000001225032	206144354	/nfs/dbraw/zinc/14/43/54/206144354.db2.gz	MUJMBSFCSYODPH-UHFFFAOYSA-N	1	1	357.435	2.634	40	30		FFEBMO
COc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CC[N@H+](C)C2	ZINC000001225032	206144358	/nfs/dbraw/zinc/14/43/58/206144358.db2.gz	MUJMBSFCSYODPH-UHFFFAOYSA-N	1	1	357.435	2.634	40	30		FFEBMO
C#CCOc1ccc(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)cc1	ZINC000012122156	506819985	/nfs/dbraw/zinc/81/99/85/506819985.db2.gz	HRHWGMKTAAFERH-UHFFFAOYSA-N	1	1	372.428	2.815	40	30		FFEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)C[C@H]2c2nccs2)C1=O	ZINC000306142881	511762006	/nfs/dbraw/zinc/76/20/06/511762006.db2.gz	XNDUIVNRQKODCG-LPHOPBHVSA-N	1	1	354.479	2.542	40	30		FFEBMO
CC[N@H+]1CCC[C@@H]1CNC(=O)c1cccc(Oc2cncc(C#N)c2)c1	ZINC000685937333	571318939	/nfs/dbraw/zinc/31/89/39/571318939.db2.gz	HCHBCPOSVWPBCG-QGZVFWFLSA-N	1	1	350.422	2.960	40	30		FFEBMO
[NH2+]=C1NC(N=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc21	ZINC000016806052	507106737	/nfs/dbraw/zinc/10/67/37/507106737.db2.gz	OXWCUTBQKHKZBC-UHFFFAOYSA-N	1	1	364.390	2.633	40	30		FFEBMO
C=CCn1cc(C[N@@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)c(C)n1	ZINC000072339797	507778457	/nfs/dbraw/zinc/77/84/57/507778457.db2.gz	KETOUXISYSHMJZ-INIZCTEOSA-N	1	1	365.485	2.690	40	30		FFEBMO
C#CCN(C)Cc1nc(C2(O)CC[NH+](Cc3ccc(F)cc3)CC2)cs1	ZINC000225469555	206117824	/nfs/dbraw/zinc/11/78/24/206117824.db2.gz	LLWUHXXDVJXRST-UHFFFAOYSA-N	1	1	373.497	2.831	40	30	biogenic,in-vitro	FFEBMO
CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)N(C)CC#N	ZINC000005433627	206194493	/nfs/dbraw/zinc/19/44/93/206194493.db2.gz	OLKLNRALXJZQCN-HOTGVXAUSA-N	1	1	359.470	2.621	40	30	biogenic,in-vitro	FFEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3ccncc3)C[C@H]2c2nccs2)C1=O	ZINC000306126422	571151451	/nfs/dbraw/zinc/15/14/51/571151451.db2.gz	DVBODPBPLSXPDW-QFBILLFUSA-N	1	1	354.479	2.542	40	30		FFEBMO
C[C@@H]1C[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)C[C@H](C)O1	ZINC000035361379	207135723	/nfs/dbraw/zinc/13/57/23/207135723.db2.gz	ZHQRYBIJOKTXQH-OCBTYMEDSA-N	1	1	363.498	2.623	40	30		FFEBMO
C#CCOc1ccccc1C[N@H+]1CCc2nc(-c3cccnc3)[nH]c(=O)c2C1	ZINC000012122211	263368735	/nfs/dbraw/zinc/36/87/35/263368735.db2.gz	BNIMUVYOEBERRF-UHFFFAOYSA-N	1	1	372.428	2.815	40	30		FFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2CCC(C)C)c2ccc(C)cc2)CC1	ZINC000020141986	518868230	/nfs/dbraw/zinc/86/82/30/518868230.db2.gz	CADQWCZXBRYUOU-FQEVSTJZSA-N	1	1	368.529	2.921	40	30		FFEBMO
C#CC[N@@H+]1CCC[C@@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1	ZINC000019529979	263374813	/nfs/dbraw/zinc/37/48/13/263374813.db2.gz	PZUQQNOZIBUKSV-RXVVDRJESA-N	1	1	372.440	2.987	40	30		FFEBMO
C=CC[N@H+]1C[C@@H]2CN(Cc3ccc(OC)cc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055977	508204347	/nfs/dbraw/zinc/20/43/47/508204347.db2.gz	FXZVDXBPCQGZCO-UGKGYDQZSA-N	1	1	372.509	2.958	40	30		FFEBMO
C=CCN1C[C@@H]2C[N@H+](Cc3ccc(OC)cc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055977	508204351	/nfs/dbraw/zinc/20/43/51/508204351.db2.gz	FXZVDXBPCQGZCO-UGKGYDQZSA-N	1	1	372.509	2.958	40	30		FFEBMO
C=CCN1C[C@@H]2C[N@@H+](Cc3ccc(OC)cc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055977	508204354	/nfs/dbraw/zinc/20/43/54/508204354.db2.gz	FXZVDXBPCQGZCO-UGKGYDQZSA-N	1	1	372.509	2.958	40	30		FFEBMO
C=C1[C@@H](O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C[N@H+](CCO)[C@@H]1O[C@@H]3C[C@H]42	ZINC000004097733	506358765	/nfs/dbraw/zinc/35/87/65/506358765.db2.gz	RLXRCZIALRMBJR-QSRLNDOYSA-N	1	1	359.510	2.549	40	30	biogenic,in-vitro	FFEBMO
C=CCN1CC2(CC[NH+](Cc3nccn3C)CC2)c2ccccc2C1=O	ZINC000096080086	508205638	/nfs/dbraw/zinc/20/56/38/508205638.db2.gz	ACRSURDXAPNTNH-UHFFFAOYSA-N	1	1	350.466	2.596	40	30		FFEBMO
C=CC[N@H+]1C[C@@H]2CN(C(=O)c3cnoc3C)CC[C@]2(c2ccccc2)C1	ZINC000096251770	508212976	/nfs/dbraw/zinc/21/29/76/508212976.db2.gz	LHFQJSWEJIARBD-WIYYLYMNSA-N	1	1	351.450	2.885	40	30		FFEBMO
COCCN1CC[C@]2(CCC[N@@H+](Cc3ccc(F)c(C#N)c3)CC2)C1=O	ZINC000108525727	209289296	/nfs/dbraw/zinc/28/92/96/209289296.db2.gz	VVGLVTQZJPZFIB-HXUWFJFHSA-N	1	1	359.445	2.548	40	30		FFEBMO
COc1ccc(C[N@H+]2CC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cc1	ZINC000107728715	209278558	/nfs/dbraw/zinc/27/85/58/209278558.db2.gz	HQHRUAGYZLHBFA-WIYYLYMNSA-N	1	1	364.449	2.807	40	30		FFEBMO
C[NH+]1CCN(c2ccc(/C=C3/S/C(=N\c4ccccc4)NC3=O)o2)CC1	ZINC000005810355	207118161	/nfs/dbraw/zinc/11/81/61/207118161.db2.gz	KRMZERMKAFQLTH-DTQAZKPQSA-N	1	1	368.462	2.923	40	30		FFEBMO
N#Cc1cccc(N[C@@H]2CO[C@]3(CC[N@H+](Cc4ccc(F)cc4)C3)C2)n1	ZINC000096047673	209099554	/nfs/dbraw/zinc/09/95/54/209099554.db2.gz	XEXRAPJTALDNQM-AZUAARDMSA-N	1	1	352.413	2.938	40	30		FFEBMO
C=CC[N@@H+]1[C@@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1	ZINC000004992836	506412028	/nfs/dbraw/zinc/41/20/28/506412028.db2.gz	TVERLAUBMYZBFH-BBWFWOEESA-N	1	1	361.873	2.966	40	30		FFEBMO
C=CC[N@H+]1[C@@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1	ZINC000004992836	506412034	/nfs/dbraw/zinc/41/20/34/506412034.db2.gz	TVERLAUBMYZBFH-BBWFWOEESA-N	1	1	361.873	2.966	40	30		FFEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3nccs3)C[C@@H]2c2nccs2)C1=O	ZINC000306142172	511761475	/nfs/dbraw/zinc/76/14/75/511761475.db2.gz	WSAFXIUIIGREFT-DYVFJYSZSA-N	1	1	360.508	2.604	40	30		FFEBMO
N#Cc1ccc(Cl)cc1NC(=O)CN1CC[NH+](Cc2ccccc2)CC1	ZINC000022040542	263384978	/nfs/dbraw/zinc/38/49/78/263384978.db2.gz	LJGLBDLERKFKGJ-UHFFFAOYSA-N	1	1	368.868	2.968	40	30		FFEBMO
C=CCOC[C@@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000022805119	507311898	/nfs/dbraw/zinc/31/18/98/507311898.db2.gz	XDUOKOAQPWWUIC-QFIPXVFZSA-N	1	1	366.505	2.957	40	30		FFEBMO
Cc1cccc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)c1	ZINC000256047433	509942985	/nfs/dbraw/zinc/94/29/85/509942985.db2.gz	MLVDQUBMLJRTEH-UHFFFAOYSA-N	1	1	358.449	2.770	40	30		FFEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3ccccn3)C[C@@H]2c2nccs2)C1=O	ZINC000306141271	511762410	/nfs/dbraw/zinc/76/24/10/511762410.db2.gz	VQJLCIKYEMYRRD-APWZRJJASA-N	1	1	354.479	2.542	40	30		FFEBMO
Cc1cnccc1C[N@@H+]1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294862	518558280	/nfs/dbraw/zinc/55/82/80/518558280.db2.gz	VPRYGOJZHAFMMW-FQEVSTJZSA-N	1	1	371.448	2.949	40	30		FFEBMO
Cc1cnccc1C[N@H+]1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294862	518558288	/nfs/dbraw/zinc/55/82/88/518558288.db2.gz	VPRYGOJZHAFMMW-FQEVSTJZSA-N	1	1	371.448	2.949	40	30		FFEBMO
COc1cc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc(OC)c1OC	ZINC000031841307	263392444	/nfs/dbraw/zinc/39/24/44/263392444.db2.gz	QOCUDWITGDNBBA-JCMHNJIXSA-N	1	1	369.465	2.864	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2	ZINC000096214835	508210216	/nfs/dbraw/zinc/21/02/16/508210216.db2.gz	WSOCGGHDMUSXNZ-GOSISDBHSA-N	1	1	352.475	2.939	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1cccc(OC)c1)C2	ZINC000096214831	508210301	/nfs/dbraw/zinc/21/03/01/508210301.db2.gz	QTMBYJRVCWBPCQ-GOSISDBHSA-N	1	1	350.484	2.500	40	30		FFEBMO
C=CC[N@H+]1C[C@@H]2CN(C(=O)c3cnoc3C)CC[C@@]2(c2ccccc2)C1	ZINC000096251771	508213033	/nfs/dbraw/zinc/21/30/33/508213033.db2.gz	LHFQJSWEJIARBD-NQIIRXRSSA-N	1	1	351.450	2.885	40	30		FFEBMO
Cc1ccc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1	ZINC000256046309	509942619	/nfs/dbraw/zinc/94/26/19/509942619.db2.gz	FEAWIHDEBNOHNH-UHFFFAOYSA-N	1	1	358.449	2.770	40	30		FFEBMO
CC(C)C[N@H+]1CCC[C@]2(CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)C1	ZINC000096215298	222080012	/nfs/dbraw/zinc/08/00/12/222080012.db2.gz	HNMWBMPCANCSQQ-IBGZPJMESA-N	1	1	361.511	2.691	40	30		FFEBMO
N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CC[N@H+](C3CCCCC3)C2)CC1	ZINC000178179617	510474261	/nfs/dbraw/zinc/47/42/61/510474261.db2.gz	BNYVAINOOVCOMR-LJQANCHMSA-N	1	1	366.509	2.861	40	30		FFEBMO
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)N[C@@H](c1cccnc1)C1CC1	ZINC000330259513	510949161	/nfs/dbraw/zinc/94/91/61/510949161.db2.gz	NKHYYWHMRGTASE-HNAYVOBHSA-N	1	1	358.486	2.632	40	30		FFEBMO
C#CCOc1cccc(C[N@@H+]2C[C@H]3CCC[C@@H](C2)C3N2CCOCC2)c1	ZINC000019014262	210154536	/nfs/dbraw/zinc/15/45/36/210154536.db2.gz	CZLIPYPWHAEPOG-RLAPIPATSA-N	1	1	354.494	2.631	40	30		FFEBMO
N#Cc1cnc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3cn[nH]c3)n2)s1	ZINC000585293808	518557899	/nfs/dbraw/zinc/55/78/99/518557899.db2.gz	MHHIOPIMXXQVSK-OAHLLOKOSA-N	1	1	351.439	2.635	40	30		FFEBMO
N#Cc1cnc(Nc2cccc([C@H]3CCC[N@H+]3Cc3cn[nH]c3)n2)s1	ZINC000585293808	518557900	/nfs/dbraw/zinc/55/79/00/518557900.db2.gz	MHHIOPIMXXQVSK-OAHLLOKOSA-N	1	1	351.439	2.635	40	30		FFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2ccccc2)CC1	ZINC000020121749	518867256	/nfs/dbraw/zinc/86/72/56/518867256.db2.gz	QCWHDQTURWDRRQ-LJQANCHMSA-N	1	1	352.486	2.681	40	30		FFEBMO
CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc(Oc2ccncc2C#N)cc1	ZINC000685937879	571318967	/nfs/dbraw/zinc/31/89/67/571318967.db2.gz	YNHYXVJWYPBJMG-KRWDZBQOSA-N	1	1	350.422	2.960	40	30		FFEBMO
C#CCOc1ccccc1C[N@H+]1CCc2nc(-c3ccncc3)[nH]c(=O)c2C1	ZINC000072339834	210066071	/nfs/dbraw/zinc/06/60/71/210066071.db2.gz	IWWZLVROOZWPDK-UHFFFAOYSA-N	1	1	372.428	2.815	40	30		FFEBMO
COc1ccccc1CN/[NH+]=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000020762595	263383010	/nfs/dbraw/zinc/38/30/10/263383010.db2.gz	GSFXGMLXSOQNQF-DEDYPNTBSA-N	1	1	370.409	2.564	40	30		FFEBMO
COCC[NH+]1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1	ZINC000030882427	507814146	/nfs/dbraw/zinc/81/41/46/507814146.db2.gz	DNZNJDLGPRZWOO-AABGKKOBSA-N	1	1	361.530	2.935	40	30	biogenic,in-vitro	FFEBMO
C=CCc1cc(CN2C[C@@H]3CCC[N@H+]3C[C@@H]2CCO)cc(OC)c1OCC	ZINC000019531353	210157669	/nfs/dbraw/zinc/15/76/69/210157669.db2.gz	FTBHHPMJRYIYEZ-PMACEKPBSA-N	1	1	374.525	2.853	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1ccc(OC)cc1)C2	ZINC000096214830	508210225	/nfs/dbraw/zinc/21/02/25/508210225.db2.gz	BGUGOLNNWJYQPQ-SFHVURJKSA-N	1	1	350.484	2.500	40	30		FFEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3ccccn3)C[C@H]2c2nccs2)C1=O	ZINC000306141273	511762217	/nfs/dbraw/zinc/76/22/17/511762217.db2.gz	VQJLCIKYEMYRRD-QFBILLFUSA-N	1	1	354.479	2.542	40	30		FFEBMO
COc1cc(/C=N/N2CC[NH+](C)CC2)ccc1OC(=O)c1ccccc1F	ZINC000007930184	521988059	/nfs/dbraw/zinc/98/80/59/521988059.db2.gz	UXVYBCDICBQUAN-HYARGMPZSA-N	1	1	371.412	2.635	40	30		FFEBMO
COCCN1CC[C@@]2(CCC[N@@H+](Cc3ccc(F)c(C#N)c3)CC2)C1=O	ZINC000108525729	507901126	/nfs/dbraw/zinc/90/11/26/507901126.db2.gz	VVGLVTQZJPZFIB-FQEVSTJZSA-N	1	1	359.445	2.548	40	30		FFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2ccccc2)CC1	ZINC000020121747	220314111	/nfs/dbraw/zinc/31/41/11/220314111.db2.gz	QCWHDQTURWDRRQ-IBGZPJMESA-N	1	1	352.486	2.681	40	30		FFEBMO
CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc(Oc2ccncc2C#N)cc1	ZINC000685937880	571318923	/nfs/dbraw/zinc/31/89/23/571318923.db2.gz	YNHYXVJWYPBJMG-QGZVFWFLSA-N	1	1	350.422	2.960	40	30		FFEBMO
CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)cc1	ZINC000685937858	571318932	/nfs/dbraw/zinc/31/89/32/571318932.db2.gz	XINCDBQCYMBJGF-QGZVFWFLSA-N	1	1	350.422	2.960	40	30		FFEBMO
CC(C)[N@H+](C)Cc1ncn2c1CN(C(=O)c1ccc(C#N)cc1)CCC2	ZINC000096259233	222102741	/nfs/dbraw/zinc/10/27/41/222102741.db2.gz	MHWJAGSZWNWESS-UHFFFAOYSA-N	1	1	351.454	2.641	40	30		FFEBMO
CC(C)[N@@H+](C)Cc1ncn2c1CN(C(=O)c1ccc(C#N)cc1)CCC2	ZINC000096259233	222102742	/nfs/dbraw/zinc/10/27/42/222102742.db2.gz	MHWJAGSZWNWESS-UHFFFAOYSA-N	1	1	351.454	2.641	40	30		FFEBMO
COC[C@H]1CCC[N@H+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21	ZINC000004084944	506357418	/nfs/dbraw/zinc/35/74/18/506357418.db2.gz	REILRXPTAKYZGI-KWVZFDLSSA-N	1	1	363.498	2.624	40	30		FFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2C(C)(C)C)c2ccc(Cl)cc2)CC1	ZINC000020139396	507212768	/nfs/dbraw/zinc/21/27/68/507212768.db2.gz	BJFMWMKWBAVFGF-KRWDZBQOSA-N	1	1	374.920	2.975	40	30		FFEBMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(OC)cc(OC)c1	ZINC000008254581	506636963	/nfs/dbraw/zinc/63/69/63/506636963.db2.gz	NYBRFTQPIDCOSA-OFQRWUPVSA-N	1	1	361.511	2.887	40	30	biogenic,in-vitro	FFEBMO
C#CC[N@@H+]1CCC[C@@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1	ZINC000019529987	263375016	/nfs/dbraw/zinc/37/50/16/263375016.db2.gz	CVZQEJBBLMDDOH-RXVVDRJESA-N	1	1	372.440	2.987	40	30		FFEBMO
Cc1cncc(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1	ZINC000585294386	518557536	/nfs/dbraw/zinc/55/75/36/518557536.db2.gz	QNARDFILQCDXEG-FQEVSTJZSA-N	1	1	371.448	2.949	40	30		FFEBMO
Cc1cncc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1	ZINC000585294386	518557544	/nfs/dbraw/zinc/55/75/44/518557544.db2.gz	QNARDFILQCDXEG-FQEVSTJZSA-N	1	1	371.448	2.949	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1ccc(OC)cc1)C2	ZINC000096214827	508210288	/nfs/dbraw/zinc/21/02/88/508210288.db2.gz	BGUGOLNNWJYQPQ-GOSISDBHSA-N	1	1	350.484	2.500	40	30		FFEBMO
CC(C)C[N@H+]1CCO[C@@]2(CCCC[C@@H]2NC(=O)c2ccc(C#N)cc2)C1	ZINC000306126357	528013961	/nfs/dbraw/zinc/01/39/61/528013961.db2.gz	DTKGWZIZGFZSKQ-FPOVZHCZSA-N	1	1	355.482	2.958	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1cccc(OC)c1)C2	ZINC000096214833	508210189	/nfs/dbraw/zinc/21/01/89/508210189.db2.gz	QTMBYJRVCWBPCQ-SFHVURJKSA-N	1	1	350.484	2.500	40	30		FFEBMO
CC(C)C[N@H+]1CCO[C@@]2(CCCC[C@H]2NC(=O)c2ccc(C#N)cc2)C1	ZINC000306126356	528014145	/nfs/dbraw/zinc/01/41/45/528014145.db2.gz	DTKGWZIZGFZSKQ-CTNGQTDRSA-N	1	1	355.482	2.958	40	30		FFEBMO
N#Cc1ccc(Nc2cnc([C@@H]3CCC[N@@H+]3Cc3ccncc3)cn2)cn1	ZINC000585293598	518557854	/nfs/dbraw/zinc/55/78/54/518557854.db2.gz	JMBHKFHMIRLDFE-IBGZPJMESA-N	1	1	357.421	2.641	40	30		FFEBMO
N#Cc1ccc(Nc2cnc([C@@H]3CCC[N@H+]3Cc3ccncc3)cn2)cn1	ZINC000585293598	518557859	/nfs/dbraw/zinc/55/78/59/518557859.db2.gz	JMBHKFHMIRLDFE-IBGZPJMESA-N	1	1	357.421	2.641	40	30		FFEBMO
C#CC[N@@H+]1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1	ZINC000019529985	220268732	/nfs/dbraw/zinc/26/87/32/220268732.db2.gz	CVZQEJBBLMDDOH-GHTZIAJQSA-N	1	1	372.440	2.987	40	30		FFEBMO
Cc1noc(C)c1C[N@H+]1CC[C@@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1	ZINC000096238886	222093791	/nfs/dbraw/zinc/09/37/91/222093791.db2.gz	XJOOMTINMLBOHE-HXUWFJFHSA-N	1	1	350.422	2.792	40	30		FFEBMO
Cc1noc(C)c1C[N@H+]1CC[C@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1	ZINC000096238885	222094262	/nfs/dbraw/zinc/09/42/62/222094262.db2.gz	XJOOMTINMLBOHE-FQEVSTJZSA-N	1	1	350.422	2.792	40	30		FFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)C)c2ccc(Cl)cc2)CC1	ZINC000020139399	507212213	/nfs/dbraw/zinc/21/22/13/507212213.db2.gz	BJFMWMKWBAVFGF-QGZVFWFLSA-N	1	1	374.920	2.975	40	30		FFEBMO
Cc1cccc(C[N@H+]2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)n1	ZINC000247872962	509183224	/nfs/dbraw/zinc/18/32/24/509183224.db2.gz	MCECQYUAVMDCMR-IHPCNDPISA-N	1	1	364.449	2.573	40	30		FFEBMO
NC(=[NH2+])NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	ZINC000059399016	221126977	/nfs/dbraw/zinc/12/69/77/221126977.db2.gz	JTLWDIUPLXMDFQ-DNTJNYDQSA-N	1	1	351.193	2.820	40	30		FFEBMO
C=C1[C@H]2CC[C@@]3([C@H]4C[C@@H]5[C@@]6(C)CCC[C@@]5([C@@H](O4)[N@@H+](CCO)C6)[C@@H]3C2)[C@H]1O	ZINC000035391948	506382436	/nfs/dbraw/zinc/38/24/36/506382436.db2.gz	RLXRCZIALRMBJR-PGHAXGSJSA-N	1	1	359.510	2.549	40	30	biogenic,in-vitro	FFEBMO
C#CC[N@@H+]1CCC[C@](C[C@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1	ZINC000019529981	507177389	/nfs/dbraw/zinc/17/73/89/507177389.db2.gz	PZUQQNOZIBUKSV-WIYYLYMNSA-N	1	1	372.440	2.987	40	30		FFEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3nccs3)C[C@H]2c2nccs2)C1=O	ZINC000306142174	511761829	/nfs/dbraw/zinc/76/18/29/511761829.db2.gz	WSAFXIUIIGREFT-SUMWQHHRSA-N	1	1	360.508	2.604	40	30		FFEBMO
CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)cc1	ZINC000685937857	571319045	/nfs/dbraw/zinc/31/90/45/571319045.db2.gz	XINCDBQCYMBJGF-KRWDZBQOSA-N	1	1	350.422	2.960	40	30		FFEBMO
COC[C@H]1CCC[N@H+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	ZINC000004084942	204120117	/nfs/dbraw/zinc/12/01/17/204120117.db2.gz	REILRXPTAKYZGI-UJXCDSABSA-N	1	1	363.498	2.624	40	30		FFEBMO
CC1=C2[C@H]3OC(=O)[C@@H](C[NH+]4C[C@@H](C)O[C@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000020114040	206329626	/nfs/dbraw/zinc/32/96/26/206329626.db2.gz	GDXMPYQBACNJOM-JTKHRPSLSA-N	1	1	359.466	2.509	40	30		FFEBMO
COc1ccccc1CN/[NH+]=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000020762591	263382526	/nfs/dbraw/zinc/38/25/26/263382526.db2.gz	IUNKBJLNWDLMET-KGENOOAVSA-N	1	1	370.409	2.564	40	30		FFEBMO
N#Cc1ccc(Nc2cnc([C@H]3CCC[N@@H+]3Cc3ccncc3)cn2)cn1	ZINC000585293600	518557209	/nfs/dbraw/zinc/55/72/09/518557209.db2.gz	JMBHKFHMIRLDFE-LJQANCHMSA-N	1	1	357.421	2.641	40	30		FFEBMO
N#Cc1ccc(Nc2cnc([C@H]3CCC[N@H+]3Cc3ccncc3)cn2)cn1	ZINC000585293600	518557215	/nfs/dbraw/zinc/55/72/15/518557215.db2.gz	JMBHKFHMIRLDFE-LJQANCHMSA-N	1	1	357.421	2.641	40	30		FFEBMO
C#CC[N@@H+]1CCC[C@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1	ZINC000019529977	263374231	/nfs/dbraw/zinc/37/42/31/263374231.db2.gz	PZUQQNOZIBUKSV-GHTZIAJQSA-N	1	1	372.440	2.987	40	30		FFEBMO
C=CC[N@H+]1C[C@@H]2CN(C(=O)c3ccsc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055981	508204678	/nfs/dbraw/zinc/20/46/78/508204678.db2.gz	KIJUSQFMWILONJ-APWZRJJASA-N	1	1	362.495	2.651	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1cc(F)cc(F)c1)C2	ZINC000096214840	508211104	/nfs/dbraw/zinc/21/11/04/508211104.db2.gz	UEVZGRRGTBKLFS-KRWDZBQOSA-N	1	1	356.438	2.770	40	30		FFEBMO
C[C@@H]1C[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)C[C@H](C)O1	ZINC000035361232	204242873	/nfs/dbraw/zinc/24/28/73/204242873.db2.gz	ADDHZWLTSYXUMP-QBFSDERJSA-N	1	1	363.498	2.621	40	30		FFEBMO
Cc1ccc(CN2C[C@H]3C[N@H+](Cc4ccc(C#N)cc4)CCN3C2=O)cc1	ZINC000085436236	205170970	/nfs/dbraw/zinc/17/09/70/205170970.db2.gz	ZVYZQDIIYKNJGQ-OAQYLSRUSA-N	1	1	360.461	2.989	40	30	biogenic,in-vitro	FFEBMO
Cc1ccc(CN2C[C@H]3C[N@@H+](Cc4ccc(C#N)cc4)CCN3C2=O)cc1	ZINC000085436236	205170975	/nfs/dbraw/zinc/17/09/75/205170975.db2.gz	ZVYZQDIIYKNJGQ-OAQYLSRUSA-N	1	1	360.461	2.989	40	30	biogenic,in-vitro	FFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2ccc(C)cc2)CC1	ZINC000020121773	206330839	/nfs/dbraw/zinc/33/08/39/206330839.db2.gz	SYLAGHTUQNNBEX-FQEVSTJZSA-N	1	1	366.513	2.990	40	30		FFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)CC)c2ccc(F)cc2)CC1	ZINC000020140017	507213125	/nfs/dbraw/zinc/21/31/25/507213125.db2.gz	GDFKYLDYPZTFAV-GOSISDBHSA-N	1	1	372.492	2.850	40	30		FFEBMO
Cc1csc(C[N@@H+]2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)n1	ZINC000247936971	509195020	/nfs/dbraw/zinc/19/50/20/509195020.db2.gz	FEKMTNMVKNRQQO-ULQDDVLXSA-N	1	1	370.478	2.634	40	30		FFEBMO
Cc1csc(C[N@H+]2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)n1	ZINC000247936971	509195028	/nfs/dbraw/zinc/19/50/28/509195028.db2.gz	FEKMTNMVKNRQQO-ULQDDVLXSA-N	1	1	370.478	2.634	40	30		FFEBMO
C#CC[N@@H+]1CCC[C@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1	ZINC000019529989	507177238	/nfs/dbraw/zinc/17/72/38/507177238.db2.gz	CVZQEJBBLMDDOH-WIYYLYMNSA-N	1	1	372.440	2.987	40	30		FFEBMO
Cc1ccc2c(C)nc(NC(=[NH2+])NCc3ccc([N+](=O)[O-])cc3)nc2c1	ZINC000059383122	507497676	/nfs/dbraw/zinc/49/76/76/507497676.db2.gz	VAOXUHKHYVSWDI-UHFFFAOYSA-N	1	1	350.382	2.891	40	30		FFEBMO
N#Cc1cccc(N[C@H]2CO[C@@]3(CC[N@H+](Cc4ccc(F)cc4)C3)C2)n1	ZINC000096047674	508204116	/nfs/dbraw/zinc/20/41/16/508204116.db2.gz	XEXRAPJTALDNQM-QUCCMNQESA-N	1	1	352.413	2.938	40	30		FFEBMO
N#Cc1cccc(N2CCOC[C@@]3(CCC[N@@H+](Cc4ccco4)C3)C2)n1	ZINC000096229099	508211804	/nfs/dbraw/zinc/21/18/04/508211804.db2.gz	BOCIDTCDNXPWAP-HXUWFJFHSA-N	1	1	352.438	2.665	40	30		FFEBMO
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)N[C@H](c1cccnc1)C1CC1	ZINC000330259514	510949619	/nfs/dbraw/zinc/94/96/19/510949619.db2.gz	NKHYYWHMRGTASE-KXBFYZLASA-N	1	1	358.486	2.632	40	30		FFEBMO
COc1ccc(CN/[NH+]=C/c2ccc(N3CCOCC3)c(F)c2)cc1OC	ZINC000020196668	524017744	/nfs/dbraw/zinc/01/77/44/524017744.db2.gz	DOHBMMYWFXVKAI-LPYMAVHISA-N	1	1	373.428	2.803	40	30		FFEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3ccncc3)C[C@@H]2c2nccs2)C1=O	ZINC000306126423	571151410	/nfs/dbraw/zinc/15/14/10/571151410.db2.gz	DVBODPBPLSXPDW-VQIMIIECSA-N	1	1	354.479	2.542	40	30		FFEBMO
C=CC[NH+]1CCN([C@@H](CC(C)C)c2nnnn2Cc2cccs2)CC1	ZINC000020141806	206329447	/nfs/dbraw/zinc/32/94/47/206329447.db2.gz	WIKIOCZHMBYZBL-KRWDZBQOSA-N	1	1	360.531	2.674	40	30		FFEBMO
C=CCN1CCc2cc(-c3cncn3[C@@H](C)C[NH+]3CCOCC3)ccc21	ZINC000019719369	263375496	/nfs/dbraw/zinc/37/54/96/263375496.db2.gz	OQJFOQOMATVBOK-KRWDZBQOSA-N	1	1	352.482	2.992	40	30		FFEBMO
C[NH+]1CCN(C(=O)c2ccc(-n3ccnc3)c(C#Cc3ccccc3)c2)CC1	ZINC000012221363	506838377	/nfs/dbraw/zinc/83/83/77/506838377.db2.gz	NSVOQUFRRWEDDE-UHFFFAOYSA-N	1	1	370.456	2.660	40	30		FFEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3ccccn3)C[C@@H]2c2nccs2)C1=O	ZINC000306141274	511762472	/nfs/dbraw/zinc/76/24/72/511762472.db2.gz	VQJLCIKYEMYRRD-VQIMIIECSA-N	1	1	354.479	2.542	40	30		FFEBMO
C[C@@H]1C[N@@H+](C)[C@@H](C)C[C@]1(O)C#CCOc1ccc(Br)cc1	ZINC000005440242	506443312	/nfs/dbraw/zinc/44/33/12/506443312.db2.gz	BZEJSCRBMDUORW-JKIFEVAISA-N	1	1	352.272	2.923	40	30		FFEBMO
N#Cc1ccccc1CO/[NH+]=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000015553164	507047645	/nfs/dbraw/zinc/04/76/45/507047645.db2.gz	OEVGBGLNTNRRTQ-FYJGNVAPSA-N	1	1	366.377	2.854	40	30		FFEBMO
Cc1cncc(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1	ZINC000585294387	518557122	/nfs/dbraw/zinc/55/71/22/518557122.db2.gz	QNARDFILQCDXEG-HXUWFJFHSA-N	1	1	371.448	2.949	40	30		FFEBMO
Cc1cncc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1	ZINC000585294387	518557126	/nfs/dbraw/zinc/55/71/26/518557126.db2.gz	QNARDFILQCDXEG-HXUWFJFHSA-N	1	1	371.448	2.949	40	30		FFEBMO
CC(C)C[N@H+]1CCO[C@]2(CCCC[C@H]2NC(=O)c2ccc(C#N)cc2)C1	ZINC000306126359	571319377	/nfs/dbraw/zinc/31/93/77/571319377.db2.gz	DTKGWZIZGFZSKQ-TZIWHRDSSA-N	1	1	355.482	2.958	40	30		FFEBMO
C=CCN1CCc2cc(-c3cncn3[C@H](C)C[NH+]3CCOCC3)ccc21	ZINC000019719370	263375500	/nfs/dbraw/zinc/37/55/00/263375500.db2.gz	OQJFOQOMATVBOK-QGZVFWFLSA-N	1	1	352.482	2.992	40	30		FFEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)C[C@H]2c2nccs2)C1=O	ZINC000306142882	511762339	/nfs/dbraw/zinc/76/23/39/511762339.db2.gz	XNDUIVNRQKODCG-QFBILLFUSA-N	1	1	354.479	2.542	40	30		FFEBMO
N#Cc1cc(C[N@@H+]2CC[C@@H]3OCCN(Cc4cccnc4)[C@H]3C2)ccc1F	ZINC000108525723	209288883	/nfs/dbraw/zinc/28/88/83/209288883.db2.gz	WEJDTRZKAGIKBY-SFTDATJTSA-N	1	1	366.440	2.568	40	30		FFEBMO
N#Cc1cc(C[N@H+]2CC[C@@H]3OCCN(Cc4cccnc4)[C@H]3C2)ccc1F	ZINC000108525723	209288887	/nfs/dbraw/zinc/28/88/87/209288887.db2.gz	WEJDTRZKAGIKBY-SFTDATJTSA-N	1	1	366.440	2.568	40	30		FFEBMO
C=C(C)C[NH+]1CCN(C(=O)CCn2cc(C(C)=O)c3ccccc32)CC1	ZINC000036741143	506416068	/nfs/dbraw/zinc/41/60/68/506416068.db2.gz	RAGZTPHZSJZUEM-UHFFFAOYSA-N	1	1	353.466	2.954	40	30		FFEBMO
C=CC[N@H+]1C[C@H]2CN(C(=O)c3cnoc3C)CC[C@]2(c2ccccc2)C1	ZINC000107260169	507840301	/nfs/dbraw/zinc/84/03/01/507840301.db2.gz	LHFQJSWEJIARBD-GHTZIAJQSA-N	1	1	351.450	2.885	40	30		FFEBMO
N#Cc1nn(-c2ccccc2F)nc1N1CC[NH+](Cc2ccccc2)CC1	ZINC000256049403	509944012	/nfs/dbraw/zinc/94/40/12/509944012.db2.gz	ZRXYKNYSRPGCEE-UHFFFAOYSA-N	1	1	362.412	2.600	40	30		FFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2CCC(C)C)c2ccc(C)cc2)CC1	ZINC000020141990	518867535	/nfs/dbraw/zinc/86/75/35/518867535.db2.gz	CADQWCZXBRYUOU-HXUWFJFHSA-N	1	1	368.529	2.921	40	30		FFEBMO
C[C@@H]1C[N@@H+](C)[C@@H](C)C[C@@]1(O)C#CCOc1ccc(Br)cc1	ZINC000005440283	506442149	/nfs/dbraw/zinc/44/21/49/506442149.db2.gz	BZEJSCRBMDUORW-KEYYUXOJSA-N	1	1	352.272	2.923	40	30		FFEBMO
NC(=[NH2+])NN=Cc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1	ZINC000059399017	507499980	/nfs/dbraw/zinc/49/99/80/507499980.db2.gz	UUEKNQASXLBPTP-DNTJNYDQSA-N	1	1	351.193	2.820	40	30		FFEBMO
COc1ccc2c(C)nc(NC(=[NH2+])NCc3ccc([N+](=O)[O-])cc3)nc2c1	ZINC000059501031	507501867	/nfs/dbraw/zinc/50/18/67/507501867.db2.gz	IJYAEXXVKCXXTH-UHFFFAOYSA-N	1	1	366.381	2.591	40	30		FFEBMO
Cc1ccccc1-n1nc(C#N)c(N2CC[NH+](Cc3ccccc3)CC2)n1	ZINC000256048133	509942837	/nfs/dbraw/zinc/94/28/37/509942837.db2.gz	QWYLHHSYQDUKAZ-UHFFFAOYSA-N	1	1	358.449	2.770	40	30		FFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2ccc(C)cc2)CC1	ZINC000020121771	518868149	/nfs/dbraw/zinc/86/81/49/518868149.db2.gz	SYLAGHTUQNNBEX-HXUWFJFHSA-N	1	1	366.513	2.990	40	30		FFEBMO
C=CCOC[C@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000022805113	507311190	/nfs/dbraw/zinc/31/11/90/507311190.db2.gz	XDUOKOAQPWWUIC-JOCHJYFZSA-N	1	1	366.505	2.957	40	30		FFEBMO
CC[N@H+]1CCC[C@H]1CNC(=O)c1cccc(Oc2cncc(C#N)c2)c1	ZINC000685937325	571318944	/nfs/dbraw/zinc/31/89/44/571318944.db2.gz	HCHBCPOSVWPBCG-KRWDZBQOSA-N	1	1	350.422	2.960	40	30		FFEBMO
COC(=O)c1ccc(COc2ccccc2/C=N/N2CC[NH+](C)CC2)cc1	ZINC000006673191	263346712	/nfs/dbraw/zinc/34/67/12/263346712.db2.gz	MVIHIDSJFKYLFC-PXLXIMEGSA-N	1	1	367.449	2.634	40	30		FFEBMO
N#Cc1nn(-c2ccc(F)cc2)nc1N1CC[NH+](Cc2ccccc2)CC1	ZINC000256046764	509942896	/nfs/dbraw/zinc/94/28/96/509942896.db2.gz	HXJWYWZITQSRRY-UHFFFAOYSA-N	1	1	362.412	2.600	40	30		FFEBMO
CC(C)C[N@H+]1CCO[C@]2(CCCC[C@@H]2NC(=O)c2ccc(C#N)cc2)C1	ZINC000306126358	571319373	/nfs/dbraw/zinc/31/93/73/571319373.db2.gz	DTKGWZIZGFZSKQ-PZJWPPBQSA-N	1	1	355.482	2.958	40	30		FFEBMO
COc1ccc(C[N@H+]2CC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cc1	ZINC000096047676	508204727	/nfs/dbraw/zinc/20/47/27/508204727.db2.gz	HQHRUAGYZLHBFA-RXVVDRJESA-N	1	1	364.449	2.807	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1cc(F)cc(F)c1)C2	ZINC000096214842	508211025	/nfs/dbraw/zinc/21/10/25/508211025.db2.gz	UEVZGRRGTBKLFS-QGZVFWFLSA-N	1	1	356.438	2.770	40	30		FFEBMO
CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CC[NH+](CC)CC1	ZINC000003195359	520396134	/nfs/dbraw/zinc/39/61/34/520396134.db2.gz	BGBYVELLXCYFBF-HMMYKYKNSA-N	1	1	373.284	2.919	40	30		FFEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3ccncc3)C[C@@H]2c2nccs2)C1=O	ZINC000306126420	571151341	/nfs/dbraw/zinc/15/13/41/571151341.db2.gz	DVBODPBPLSXPDW-APWZRJJASA-N	1	1	354.479	2.542	40	30		FFEBMO
C=CCc1cc(CN2C[C@H]3CCC[N@H+]3C[C@@H]2CCO)cc(OC)c1OCC	ZINC000019531355	210156689	/nfs/dbraw/zinc/15/66/89/210156689.db2.gz	FTBHHPMJRYIYEZ-UXHICEINSA-N	1	1	374.525	2.853	40	30		FFEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3nccs3)C[C@@H]2c2nccs2)C1=O	ZINC000306142171	511762328	/nfs/dbraw/zinc/76/23/28/511762328.db2.gz	WSAFXIUIIGREFT-CXAGYDPISA-N	1	1	360.508	2.604	40	30		FFEBMO
C[N@H+]1CCc2nc(SCC(=O)Nc3ccccc3F)c(C#N)cc2C1	ZINC000019683179	211245270	/nfs/dbraw/zinc/24/52/70/211245270.db2.gz	JSHZFPOGFZLOMI-UHFFFAOYSA-N	1	1	356.426	2.811	40	30		FFEBMO
CC(C)C[N@H+]1CCC[C@@]2(CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)C1	ZINC000096215300	222079926	/nfs/dbraw/zinc/07/99/26/222079926.db2.gz	HNMWBMPCANCSQQ-LJQANCHMSA-N	1	1	361.511	2.691	40	30		FFEBMO
C#CCOc1cccc(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1	ZINC000012122205	263369492	/nfs/dbraw/zinc/36/94/92/263369492.db2.gz	JXAXGPDXRDWFDM-UHFFFAOYSA-N	1	1	372.428	2.815	40	30		FFEBMO
COc1cc(OC)c(OC)cc1/C=N/N1CC[NH+](Cc2ccccc2)CC1	ZINC000019771327	263375964	/nfs/dbraw/zinc/37/59/64/263375964.db2.gz	ISEYRRUPUMHJJR-PXLXIMEGSA-N	1	1	369.465	2.864	40	30		FFEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3ccccn3)C[C@H]2c2nccs2)C1=O	ZINC000306141272	511761988	/nfs/dbraw/zinc/76/19/88/511761988.db2.gz	VQJLCIKYEMYRRD-LPHOPBHVSA-N	1	1	354.479	2.542	40	30		FFEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)C[C@@H]2c2nccs2)C1=O	ZINC000306142880	511762878	/nfs/dbraw/zinc/76/28/78/511762878.db2.gz	XNDUIVNRQKODCG-APWZRJJASA-N	1	1	354.479	2.542	40	30		FFEBMO
CC1=C2[C@H]3OC(=O)[C@@H](C[NH+]4C[C@H](C)O[C@@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000036493790	211667917	/nfs/dbraw/zinc/66/79/17/211667917.db2.gz	GDXMPYQBACNJOM-CSJUTHJNSA-N	1	1	359.466	2.509	40	30		FFEBMO
C=CC[N@H+]1C[C@H]2CN(C(=O)c3cnoc3C)CC[C@@]2(c2ccccc2)C1	ZINC000251997516	518871698	/nfs/dbraw/zinc/87/16/98/518871698.db2.gz	LHFQJSWEJIARBD-RXVVDRJESA-N	1	1	351.450	2.885	40	30		FFEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)C[C@@H]2c2nccs2)C1=O	ZINC000306142883	511761520	/nfs/dbraw/zinc/76/15/20/511761520.db2.gz	XNDUIVNRQKODCG-VQIMIIECSA-N	1	1	354.479	2.542	40	30		FFEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3nccs3)C[C@H]2c2nccs2)C1=O	ZINC000306142173	511762930	/nfs/dbraw/zinc/76/29/30/511762930.db2.gz	WSAFXIUIIGREFT-GUYCJALGSA-N	1	1	360.508	2.604	40	30		FFEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3ccncc3)C[C@H]2c2nccs2)C1=O	ZINC000306126421	571151364	/nfs/dbraw/zinc/15/13/64/571151364.db2.gz	DVBODPBPLSXPDW-LPHOPBHVSA-N	1	1	354.479	2.542	40	30		FFEBMO
N#Cc1ccc(OC[C@@H]2Cn3cncc3C[N@H+](Cc3ccccc3)C2)nc1	ZINC000096209812	222079247	/nfs/dbraw/zinc/07/92/47/222079247.db2.gz	MHQHUODZLVTKJI-IBGZPJMESA-N	1	1	359.433	2.861	40	30		FFEBMO
N#Cc1ccc(OC[C@@H]2Cn3cncc3C[N@@H+](Cc3ccccc3)C2)nc1	ZINC000096209812	222079251	/nfs/dbraw/zinc/07/92/51/222079251.db2.gz	MHQHUODZLVTKJI-IBGZPJMESA-N	1	1	359.433	2.861	40	30		FFEBMO
COc1ccc(C[N@H+]2CC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cc1	ZINC000096047677	508204038	/nfs/dbraw/zinc/20/40/38/508204038.db2.gz	HQHRUAGYZLHBFA-GHTZIAJQSA-N	1	1	364.449	2.807	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2	ZINC000096214836	508211146	/nfs/dbraw/zinc/21/11/46/508211146.db2.gz	WSOCGGHDMUSXNZ-SFHVURJKSA-N	1	1	352.475	2.939	40	30		FFEBMO
Cc1cccnc1C[N@@H+]1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294691	518558388	/nfs/dbraw/zinc/55/83/88/518558388.db2.gz	UCKMSZNIUPOSJZ-FQEVSTJZSA-N	1	1	371.448	2.949	40	30		FFEBMO
Cc1cccnc1C[N@H+]1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294691	518558393	/nfs/dbraw/zinc/55/83/93/518558393.db2.gz	UCKMSZNIUPOSJZ-FQEVSTJZSA-N	1	1	371.448	2.949	40	30		FFEBMO
C#CC[N@H+](Cc1ccccc1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	ZINC000257318775	210221604	/nfs/dbraw/zinc/22/16/04/210221604.db2.gz	VPGZUHAVOSHLRH-SFTDATJTSA-N	1	1	364.445	2.504	40	30		FFEBMO
C#CC[N@@H+](Cc1ccccc1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	ZINC000257318775	210221610	/nfs/dbraw/zinc/22/16/10/210221610.db2.gz	VPGZUHAVOSHLRH-SFTDATJTSA-N	1	1	364.445	2.504	40	30		FFEBMO
N#Cc1cccc(N[C@@H]2CO[C@@]3(CC[N@H+](Cc4ccc(F)cc4)C3)C2)n1	ZINC000096047675	222000206	/nfs/dbraw/zinc/00/02/06/222000206.db2.gz	XEXRAPJTALDNQM-ICSRJNTNSA-N	1	1	352.413	2.938	40	30		FFEBMO
C#CC[N@@H+]1CCC[C@@](C[C@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1	ZINC000019529983	507176046	/nfs/dbraw/zinc/17/60/46/507176046.db2.gz	PZUQQNOZIBUKSV-NQIIRXRSSA-N	1	1	372.440	2.987	40	30		FFEBMO
Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)n1	ZINC000408582224	513088146	/nfs/dbraw/zinc/08/81/46/513088146.db2.gz	MLEMAHOBRFCTRO-UHFFFAOYSA-N	1	1	373.507	2.745	40	30		FFEBMO
Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)n1	ZINC000408582224	513088150	/nfs/dbraw/zinc/08/81/50/513088150.db2.gz	MLEMAHOBRFCTRO-UHFFFAOYSA-N	1	1	373.507	2.745	40	30		FFEBMO
Cc1cccnc1C[N@@H+]1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294692	518558801	/nfs/dbraw/zinc/55/88/01/518558801.db2.gz	UCKMSZNIUPOSJZ-HXUWFJFHSA-N	1	1	371.448	2.949	40	30		FFEBMO
Cc1cccnc1C[N@H+]1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294692	518558810	/nfs/dbraw/zinc/55/88/10/518558810.db2.gz	UCKMSZNIUPOSJZ-HXUWFJFHSA-N	1	1	371.448	2.949	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2	ZINC000096214839	508211296	/nfs/dbraw/zinc/21/12/96/508211296.db2.gz	QYBBADBQYSFHGW-QGZVFWFLSA-N	1	1	356.438	2.770	40	30		FFEBMO
C#CCN(C)Cc1nc(C2(O)CC[NH+](Cc3ccccc3F)CC2)cs1	ZINC000225469528	509373072	/nfs/dbraw/zinc/37/30/72/509373072.db2.gz	QPWCKYNDKMSBKL-UHFFFAOYSA-N	1	1	373.497	2.831	40	30	biogenic,in-vitro	FFEBMO
N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3cn[nH]c3)n2)s1	ZINC000585293806	518557957	/nfs/dbraw/zinc/55/79/57/518557957.db2.gz	MHHIOPIMXXQVSK-HNNXBMFYSA-N	1	1	351.439	2.635	40	30		FFEBMO
N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3cn[nH]c3)n2)s1	ZINC000585293806	518557965	/nfs/dbraw/zinc/55/79/65/518557965.db2.gz	MHHIOPIMXXQVSK-HNNXBMFYSA-N	1	1	351.439	2.635	40	30		FFEBMO
C[N@H+]1CC[C@@H](COCC2CC2)CC12CN(C(=O)c1cccc(C#N)c1)C2	ZINC000306135643	529794300	/nfs/dbraw/zinc/79/43/00/529794300.db2.gz	OWQSNYPXMGWBNZ-GOSISDBHSA-N	1	1	353.466	2.521	40	30		FFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2CCC(C)C)c2ccccc2)CC1	ZINC000019447025	263374313	/nfs/dbraw/zinc/37/43/13/263374313.db2.gz	LRGFCVWFGTVNTF-IBGZPJMESA-N	1	1	354.502	2.612	40	30		FFEBMO
COC[C@H]1CCC[N@H+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21	ZINC000004084946	506356623	/nfs/dbraw/zinc/35/66/23/506356623.db2.gz	REILRXPTAKYZGI-KJZYVHILSA-N	1	1	363.498	2.624	40	30		FFEBMO
C=CC[N@H+]1[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N[C@H]2CCCC[C@@H]21	ZINC000004992837	506412572	/nfs/dbraw/zinc/41/25/72/506412572.db2.gz	TVERLAUBMYZBFH-ULQDDVLXSA-N	1	1	361.873	2.966	40	30		FFEBMO
C=CC[N@@H+]1[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N[C@H]2CCCC[C@@H]21	ZINC000004992837	506412576	/nfs/dbraw/zinc/41/25/76/506412576.db2.gz	TVERLAUBMYZBFH-ULQDDVLXSA-N	1	1	361.873	2.966	40	30		FFEBMO
N#Cc1cccc(N[C@H]2CO[C@]3(CC[N@H+](Cc4ccc(F)cc4)C3)C2)n1	ZINC000096047672	222000329	/nfs/dbraw/zinc/00/03/29/222000329.db2.gz	XEXRAPJTALDNQM-UYAOXDASSA-N	1	1	352.413	2.938	40	30		FFEBMO
N#Cc1ccc(OC[C@H]2Cn3cncc3C[N@H+](Cc3ccccc3)C2)nc1	ZINC000096209811	222079759	/nfs/dbraw/zinc/07/97/59/222079759.db2.gz	MHQHUODZLVTKJI-LJQANCHMSA-N	1	1	359.433	2.861	40	30		FFEBMO
N#Cc1ccc(OC[C@H]2Cn3cncc3C[N@@H+](Cc3ccccc3)C2)nc1	ZINC000096209811	222079763	/nfs/dbraw/zinc/07/97/63/222079763.db2.gz	MHQHUODZLVTKJI-LJQANCHMSA-N	1	1	359.433	2.861	40	30		FFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2CCC(C)C)c2ccccc2)CC1	ZINC000019447027	263374359	/nfs/dbraw/zinc/37/43/59/263374359.db2.gz	LRGFCVWFGTVNTF-LJQANCHMSA-N	1	1	354.502	2.612	40	30		FFEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2	ZINC000096214837	508211120	/nfs/dbraw/zinc/21/11/20/508211120.db2.gz	QYBBADBQYSFHGW-KRWDZBQOSA-N	1	1	356.438	2.770	40	30		FFEBMO
COC[C@H]1CCC[N@H+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21	ZINC000004084947	506357139	/nfs/dbraw/zinc/35/71/39/506357139.db2.gz	REILRXPTAKYZGI-ZBINAFDESA-N	1	1	363.498	2.624	40	30		FFEBMO
C=CC[N@H+]1C[C@@H]2CN(C(=O)c3ccccc3C)CCC[C@]2(C(=O)OCC)C1	ZINC000585108071	518542042	/nfs/dbraw/zinc/54/20/42/518542042.db2.gz	MVQMVYZBFDCDFX-GCJKJVERSA-N	1	1	370.493	2.898	40	30		FFEBMO
COc1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)c(OC)c1OC	ZINC000016677824	523457852	/nfs/dbraw/zinc/45/78/52/523457852.db2.gz	LJGNYSMRPNCQDB-JCMHNJIXSA-N	1	1	369.465	2.864	40	30		FFEBMO
C#CC[N@@H+]1CCC[C@@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1	ZINC000019529991	507177662	/nfs/dbraw/zinc/17/76/62/507177662.db2.gz	CVZQEJBBLMDDOH-NQIIRXRSSA-N	1	1	372.440	2.987	40	30		FFEBMO
N#Cc1ccccc1N1CCN(C(=O)[C@H]2CC[N@H+](C3CCCCC3)C2)CC1	ZINC000178179632	510474603	/nfs/dbraw/zinc/47/46/03/510474603.db2.gz	BNYVAINOOVCOMR-IBGZPJMESA-N	1	1	366.509	2.861	40	30		FFEBMO
N#Cc1cccc(N2CCOC[C@]3(CCC[N@@H+](Cc4ccco4)C3)C2)n1	ZINC000096229098	222089234	/nfs/dbraw/zinc/08/92/34/222089234.db2.gz	BOCIDTCDNXPWAP-FQEVSTJZSA-N	1	1	352.438	2.665	40	30		FFEBMO
Cc1cc(C(=O)N2CCC([N@H+]3CCc4ccccc4C3)CC2)ncc1C#N	ZINC000582225952	518646165	/nfs/dbraw/zinc/64/61/65/518646165.db2.gz	SAAZVYOPVPXEJM-UHFFFAOYSA-N	1	1	360.461	2.925	40	30		FFEBMO
C=CC[NH+]1CCN([C@H](CC(C)C)c2nnnn2Cc2cccs2)CC1	ZINC000020141803	518868009	/nfs/dbraw/zinc/86/80/09/518868009.db2.gz	WIKIOCZHMBYZBL-QGZVFWFLSA-N	1	1	360.531	2.674	40	30		FFEBMO