smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OCCC#Cc1ccc(OCCC[NH+]2CCCCC2)cc1	ZINC000096904643	185128189	/nfs/dbraw/zinc/12/81/89/185128189.db2.gz	DBFLRDUEDTXDAR-UHFFFAOYSA-N	1	0	287.403	2.675	1	30		CFEFRO
CC[NH+](CC)CC1=C[C@@H](OC)O[C@@H](C2CCCCC2)C1=O	ZINC000103189486	185814820	/nfs/dbraw/zinc/81/48/20/185814820.db2.gz	SNRPOHBTLTZPAA-RDJZCZTQSA-N	1	0	295.423	2.775	1	30		CFEFRO
C=C1C[C@H]2C=C[C@]3(C[C@@H](C)C[C@H]13)[C@H]1[C@@H]2[C@]1(C)[C@H]([NH3+])C=O	ZINC000085544971	290850171	/nfs/dbraw/zinc/85/01/71/290850171.db2.gz	SZCOMUZIRHQWQH-VNGBXUEKSA-N	1	0	271.404	2.943	1	30	biogenic,in-vitro	CFEFRO
NC(=[NH2+])NN=Cc1ccc2c(ccc3ccccc32)c1	ZINC000045191586	175326269	/nfs/dbraw/zinc/32/62/69/175326269.db2.gz	XQNHAFWOFVCWDX-VXLYETTFSA-N	1	0	262.316	2.810	1	30		CFEFRO
COc1ccccc1/C=N/O[C@H]1CC[N@@H+](C(C)C)C1	ZINC000095592058	185013595	/nfs/dbraw/zinc/01/35/95/185013595.db2.gz	MXLXMHGMSJFPFU-KNGSKEOJSA-N	1	0	262.353	2.528	1	30		CFEFRO
C[NH+](C)C[C@@]1(C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O	ZINC000006442098	170201973	/nfs/dbraw/zinc/20/19/73/170201973.db2.gz	XCDYJLBQMMQXTF-MSGBMKDASA-N	1	0	287.359	2.730	1	30		CFEFRO
CCCCC#Cc1cnc(C)c(OC[C@@H]2CC[NH2+]2)c1	ZINC000095581046	185011411	/nfs/dbraw/zinc/01/14/11/185011411.db2.gz	TVQVEBXIMQEOQV-HNNXBMFYSA-N	1	0	258.365	2.672	1	30		CFEFRO
CC(NCC1CC[NH2+]CC1)=C1C(=O)CC(C)(C)CC1=O	ZINC000000246936	169586196	/nfs/dbraw/zinc/58/61/96/169586196.db2.gz	GGOBGZFMESATAQ-WQRHYEAKSA-N	1	0	278.396	2.648	1	30		CFEFRO
NC(=[NH2+])NN=Cc1ccc2ccc3ccccc3c2c1	ZINC000045229037	175334460	/nfs/dbraw/zinc/33/44/60/175334460.db2.gz	JPNAKRSYOYXJQR-VXLYETTFSA-N	1	0	262.316	2.810	1	30		CFEFRO
[NH2+]=C(Nc1ncc[nH]1)Nc1ccc(Cl)c(Cl)c1	ZINC000072116494	176318840	/nfs/dbraw/zinc/31/88/40/176318840.db2.gz	HXHQFVTXMKBQDC-UHFFFAOYSA-N	1	0	270.123	2.775	1	30		CFEFRO
COc1ccc2c(NN=Cc3ccncc3)cc(C)[nH+]c2c1	ZINC000064237797	525598387	/nfs/dbraw/zinc/59/83/87/525598387.db2.gz	QIIDSRWXYAYRFR-ODLFYWEKSA-N	1	0	292.342	2.815	1	30		CFEFRO
C[C@@H](C#CC[N+](C)(C)C)OC(=O)Nc1ccc(Cl)cc1	ZINC000013650850	170573811	/nfs/dbraw/zinc/57/38/11/170573811.db2.gz	DQUIFEOTFJTDMU-LBPRGKRZSA-O	1	0	295.790	2.987	1	30		CFEFRO
C=CCN(CC)C(=O)[C@@]1(c2ccccc2)[C@@H](C[NH3+])C1(C)C	ZINC000029047057	171584337	/nfs/dbraw/zinc/58/43/37/171584337.db2.gz	UZYRBFYXTKDZOC-MAUKXSAKSA-N	1	0	286.419	2.574	1	30		CFEFRO
CC(C)[C@@](O)(C#CC[NH+]1CCCC1)c1ccccc1	ZINC000004805921	170019898	/nfs/dbraw/zinc/01/98/98/170019898.db2.gz	PCJSAHQBLMTSSL-KRWDZBQOSA-N	1	0	257.377	2.629	3	30		CFEFRO
C=CCc1ccccc1O[C@@H](C)[C@H](O)C[NH2+]C(C)C	ZINC000028229122	171552020	/nfs/dbraw/zinc/55/20/20/171552020.db2.gz	LAEITBINOLJTJP-DZGCQCFKSA-N	1	0	263.381	2.541	1	30		CFEFRO
C=CCc1ccccc1O[C@@H](C)[C@@H](O)C[NH2+]C(C)C	ZINC000028229125	171552117	/nfs/dbraw/zinc/55/21/17/171552117.db2.gz	LAEITBINOLJTJP-ZFWWWQNUSA-N	1	0	263.381	2.541	1	30		CFEFRO
O=C(C[n+]1ccccc1)c1ccc2c(c1)CCCC2	ZINC000045283442	175353556	/nfs/dbraw/zinc/35/35/56/175353556.db2.gz	IBRFQJUSNMLYMR-UHFFFAOYSA-N	1	0	252.337	2.736	1	30		CFEFRO
CCCCCCCCNS(=O)(=O)CC[NH2+]CCCC	ZINC000072102317	176315770	/nfs/dbraw/zinc/31/57/70/176315770.db2.gz	XPHDBDNSNCRNOS-UHFFFAOYSA-N	1	0	292.489	2.656	3	30		CFEFRO
C=C(C)C[N@H+]1Cc2cccc3c2[C@H](C[C@@H]1C)C(=O)N3	ZINC000006495284	170207081	/nfs/dbraw/zinc/20/70/81/170207081.db2.gz	DBBXHLGHICZSRG-AAEUAGOBSA-N	1	0	256.349	2.893	1	30		CFEFRO
C[S+](C)CC#CCOC(=O)Nc1ccc(Cl)cc1	ZINC000029346875	171594921	/nfs/dbraw/zinc/59/49/21/171594921.db2.gz	FALFMUUKZRJBTC-UHFFFAOYSA-O	1	0	284.788	2.770	1	30		CFEFRO
C#CC[N@@H+](C)C[C@H](O)COc1ccccc1-c1ccccc1	ZINC000096934638	185132716	/nfs/dbraw/zinc/13/27/16/185132716.db2.gz	FGTBLCDOOFHYRA-KRWDZBQOSA-N	1	0	295.382	2.658	1	30		CFEFRO
CCCCC#Cc1cncc(OC[C@H]2CCC[NH2+]2)c1	ZINC000169353495	188660869	/nfs/dbraw/zinc/66/08/69/188660869.db2.gz	DORKRVDXEQSBGX-OAHLLOKOSA-N	1	0	258.365	2.754	1	30		CFEFRO
C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C(C)C	ZINC000005963285	170163959	/nfs/dbraw/zinc/16/39/59/170163959.db2.gz	BRIYXCPZWZIOPQ-OAHLLOKOSA-N	1	0	285.391	2.746	1	30		CFEFRO
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)C[n+]1ccccc1)C2	ZINC000001803711	278430715	/nfs/dbraw/zinc/43/07/15/278430715.db2.gz	VWPNXOAXLXWARP-KEYYUXOJSA-N	1	0	274.384	2.732	1	30		CFEFRO
NC(=[NH2+])NN=Cc1c[nH]c2ccc(-c3ccccc3)cc12	ZINC000045186732	175326213	/nfs/dbraw/zinc/32/62/13/175326213.db2.gz	LNIWIZSAXMLNDT-KEBDBYFISA-N	1	0	277.331	2.652	1	30		CFEFRO
C[NH+]1CCC(/C(=N/O)c2cc3ccccc3[nH]2)CC1	ZINC000066260223	523748278	/nfs/dbraw/zinc/74/82/78/523748278.db2.gz	MQAUVLYNYCPXHD-ICFOKQHNSA-N	1	0	257.337	2.688	1	30		CFEFRO
Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CC[NH2+]1	ZINC000095581987	185011510	/nfs/dbraw/zinc/01/15/10/185011510.db2.gz	JFPXLNSBLNDHFH-HNNXBMFYSA-N	1	0	276.355	2.622	1	30		CFEFRO
CC#CC[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C	ZINC000027555103	171520971	/nfs/dbraw/zinc/52/09/71/171520971.db2.gz	GIOYNGKQYISMBH-KKXDTOCCSA-N	1	0	269.388	2.940	1	30		CFEFRO
N#Cc1ccc2cc(OC[C@H]3CC[NH2+]C3)ccc2c1	ZINC000040395402	174252827	/nfs/dbraw/zinc/25/28/27/174252827.db2.gz	PYEILVKGQDUINV-ZDUSSCGKSA-N	1	0	252.317	2.700	1	30	in-vivo	CFEFRO
C=C(C)C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@@H]12	ZINC000253915770	333185898	/nfs/dbraw/zinc/18/58/98/333185898.db2.gz	NCRJWESTCYMYTR-DZKIICNBSA-N	1	0	252.378	2.515	1	30		CFEFRO
C[NH2+]CCN=C1c2ccccc2CCc2ccccc21	ZINC000027092331	171507252	/nfs/dbraw/zinc/50/72/52/171507252.db2.gz	DMFQCMUPCWDBAT-UHFFFAOYSA-N	1	0	264.372	2.842	1	30		CFEFRO
CSC(=O)C#CC(C)(C)[N@H+](C)CCc1ccccc1	ZINC000040380274	174250178	/nfs/dbraw/zinc/25/01/78/174250178.db2.gz	OGQLAPWZUAOZFS-UHFFFAOYSA-N	1	0	275.417	2.833	1	30		CFEFRO
CC[NH+](CC)CCC/N=C/c1cc(F)ccc1O	ZINC000064490542	520589387	/nfs/dbraw/zinc/58/93/87/520589387.db2.gz	HPYQCGYTABDCKO-LFIBNONCSA-N	1	0	252.333	2.682	1	30		CFEFRO
C#CC[N@@H+](C)C[C@@H](O)COc1ccccc1-c1ccccc1	ZINC000096934639	185132842	/nfs/dbraw/zinc/13/28/42/185132842.db2.gz	FGTBLCDOOFHYRA-QGZVFWFLSA-N	1	0	295.382	2.658	1	30		CFEFRO
C[N+](C)(C)C[C@H]1CCC/C1=N\OC(=O)c1ccccc1	ZINC000005808834	170142136	/nfs/dbraw/zinc/14/21/36/170142136.db2.gz	LUKYXEFXATYHJF-DHSYKJLNSA-N	1	0	275.372	2.706	1	30		CFEFRO
C[C@@H]1C/C(=N/OC[C@@H](O)C[NH2+]C(C)(C)C)CC(C)(C)C1	ZINC000028756058	171572637	/nfs/dbraw/zinc/57/26/37/171572637.db2.gz	YQZGYLVYTGIJAX-ICHKOSBOSA-N	1	0	284.444	2.954	1	30		CFEFRO
CCNc1ccc(NC2=[NH+]C[C@H](c3ccco3)N2)cc1	ZINC000169328054	188658910	/nfs/dbraw/zinc/65/89/10/188658910.db2.gz	OVSWHJVVDPFVSH-CYBMUJFWSA-N	1	0	270.336	2.633	1	30		CFEFRO
CCCCCC[C@H]1O[C@H](OC)C=C(C[NH+]2CCCC2)C1=O	ZINC000103191447	185814857	/nfs/dbraw/zinc/81/48/57/185814857.db2.gz	VOKOEADRVFFIIK-CVEARBPZSA-N	1	0	295.423	2.919	1	30		CFEFRO
CC(C)[C@](O)(C#CC[NH+]1CCCC1)c1ccccc1	ZINC000004805923	170019996	/nfs/dbraw/zinc/01/99/96/170019996.db2.gz	PCJSAHQBLMTSSL-QGZVFWFLSA-N	1	0	257.377	2.629	3	30		CFEFRO
C[C@@H]1C/C(=N/OC[C@H](O)C[NH2+]C(C)(C)C)CC(C)(C)C1	ZINC000006030537	170170065	/nfs/dbraw/zinc/17/00/65/170170065.db2.gz	YQZGYLVYTGIJAX-WNJIMBKESA-N	1	0	284.444	2.954	1	30		CFEFRO
Cn1cc[n+]([C@@H](C(=O)c2ccccc2)c2ccccc2)c1	ZINC000026385863	171481574	/nfs/dbraw/zinc/48/15/74/171481574.db2.gz	ACFQQWZPMHSQKB-QGZVFWFLSA-N	1	0	277.347	2.785	1	30		CFEFRO
CC1(C)Oc2cccc(C#N)c2[C@@H]([NH+]2CCCCC2)[C@@H]1O	ZINC000029344447	171594936	/nfs/dbraw/zinc/59/49/36/171594936.db2.gz	JXYKNRPLEAPCFQ-CVEARBPZSA-N	1	0	286.375	2.617	1	30		CFEFRO
CCCCCCCCc1noc([C@@H]2CNC=[NH+]C2)n1	ZINC000036289021	172584522	/nfs/dbraw/zinc/58/45/22/172584522.db2.gz	CMOHQAQSAWVUPX-UHFFFAOYSA-N	1	0	264.373	2.688	1	30		CFEFRO
CC(C)NC(=[NH2+])NN=Cc1ccc(Cl)c(Cl)c1	ZINC000045202867	175327199	/nfs/dbraw/zinc/32/71/99/175327199.db2.gz	OYWGCKYUJBWCHW-GIDUJCDVSA-N	1	0	273.167	2.850	1	30		CFEFRO
C[N@@H+]1CC[C@@H](O/N=C/c2cccc(C(F)(F)F)c2)C1	ZINC000095586283	185011781	/nfs/dbraw/zinc/01/17/81/185011781.db2.gz	HYWNJOZAWOJPHD-VQGSWFTOSA-N	1	0	272.270	2.760	1	30		CFEFRO
CCCCCCCCCCCCNC(=O)[C@H](N)CC[NH3+]	ZINC000043328162	175009876	/nfs/dbraw/zinc/00/98/76/175009876.db2.gz	MWVJJIKRNDFWNE-OAHLLOKOSA-N	1	0	285.476	2.700	1	30		CFEFRO
CCc1nn(CC[NH3+])c(CC)c1Oc1cc(C)cc(C#N)c1	ZINC000045291016	175354190	/nfs/dbraw/zinc/35/41/90/175354190.db2.gz	JGOLOOOFWVLWTN-UHFFFAOYSA-N	1	0	298.390	2.939	1	30		CFEFRO
COc1cc2c(cc1OC)[C@@H](c1ccc(C#N)cc1)[NH2+]CC2	ZINC000020494141	171226836	/nfs/dbraw/zinc/22/68/36/171226836.db2.gz	XLRHTRZUJAEQSF-GOSISDBHSA-N	1	0	294.354	2.811	1	30		CFEFRO
C[S+](C)CCC(=O)Nc1ccc(C(F)(F)F)cc1	ZINC000026990470	171505445	/nfs/dbraw/zinc/50/54/45/171505445.db2.gz	GTESQXPOCIYWQL-UHFFFAOYSA-O	1	0	278.319	2.912	1	30		CFEFRO
CC1=CC2=[NH+]C[C@H](C(=O)c3ccc(C#N)cc3)CN2C=C1	ZINC000043080448	174962177	/nfs/dbraw/zinc/96/21/77/174962177.db2.gz	HQZOENJIGLMAHW-HNNXBMFYSA-N	1	0	277.327	2.545	1	30		CFEFRO
Cn1cc([C@H]2C[C@@H]2C[NH+](C)C)c2cc(C#N)ccc21	ZINC000013673573	170575910	/nfs/dbraw/zinc/57/59/10/170575910.db2.gz	KOGVQIODXLTVAN-OLZOCXBDSA-N	1	0	253.349	2.715	1	30		CFEFRO
CCCOc1ccc(NC(=O)CC[S+](C)C)cc1	ZINC000026994269	171505433	/nfs/dbraw/zinc/50/54/33/171505433.db2.gz	RRMWFGXKMBYJOX-UHFFFAOYSA-O	1	0	268.402	2.682	1	30		CFEFRO
C[C@H]1CC(=CN=NC(N)=[NH2+])C(Cl)c2ccccc21	ZINC000040847314	174419072	/nfs/dbraw/zinc/41/90/72/174419072.db2.gz	WNEXOQJQUPAFLN-TXQWPAICSA-N	1	0	262.744	2.613	1	30		CFEFRO
O/N=C/c1ccc[n+](Cc2ccc(Br)s2)c1	ZINC000045289761	175353864	/nfs/dbraw/zinc/35/38/64/175353864.db2.gz	UWZBBRGOZVGTHN-AWNIVKPZSA-O	1	0	298.185	2.655	1	30		CFEFRO
CCc1nn(CC[NH3+])c(CC)c1Oc1cccc(C#N)c1	ZINC000045290441	175354051	/nfs/dbraw/zinc/35/40/51/175354051.db2.gz	RWQNAGUCILAZKT-UHFFFAOYSA-N	1	0	284.363	2.631	1	30		CFEFRO
O=C(/C=C/c1ccc2c(c1)C[N@@H+](Cc1ccccc1)C2)NO	ZINC000072176867	176334134	/nfs/dbraw/zinc/33/41/34/176334134.db2.gz	RKYHGQAGXKTIKE-VQHVLOKHSA-N	1	0	294.354	2.721	1	30		CFEFRO
C[C@@H](C#CC[N+](C)(C)C)OC(=O)Nc1cccc(Cl)c1	ZINC000013650848	717109274	/nfs/dbraw/zinc/10/92/74/717109274.db2.gz	PSNJPYMSDIKJKN-LBPRGKRZSA-O	1	0	295.790	2.987	1	30		CFEFRO
C=C[C@@H]1CCC[N@@+]1(CC(=O)OCC)Cc1ccccc1	ZINC000254132087	717170260	/nfs/dbraw/zinc/17/02/60/717170260.db2.gz	JDANAFGMKSPXRI-AEFFLSMTSA-N	1	0	274.384	2.915	1	30		CFEFRO
CCC[NH+](CCC)[C@@H]1CCn2c(/C=N/O)ccc2C1	ZINC000013642169	170571765	/nfs/dbraw/zinc/57/17/65/170571765.db2.gz	PJDIIZOQXMDDPU-MLDYKZIASA-N	1	0	263.385	2.733	1	30		CFEFRO
CC[C@@H](C)[C@H]([NH3+])C(=O)N1[C@H](C#N)CC[C@H]1c1ccccc1	ZINC000040575331	174341185	/nfs/dbraw/zinc/34/11/85/174341185.db2.gz	PJINJOFRZXQDGL-OEAJRASXSA-N	1	0	285.391	2.616	1	30		CFEFRO
C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](C(C)C)C1	ZINC000005963200	170163772	/nfs/dbraw/zinc/16/37/72/170163772.db2.gz	SMWYMIBTHHZDNI-HNNXBMFYSA-N	1	0	285.391	2.918	1	30		CFEFRO
C=C(C)C[N@H+]1Cc2cccc3c2[C@H](C[C@H]1C)C(=O)N3	ZINC000006488662	170205423	/nfs/dbraw/zinc/20/54/23/170205423.db2.gz	DBBXHLGHICZSRG-YPMHNXCESA-N	1	0	256.349	2.893	1	30		CFEFRO
C=C[C@@H]1CCC[N@+]1(CC(=O)OCC)Cc1ccccc1	ZINC000254132091	717170282	/nfs/dbraw/zinc/17/02/82/717170282.db2.gz	JDANAFGMKSPXRI-SJLPKXTDSA-N	1	0	274.384	2.915	1	30		CFEFRO
CCCCC#Cc1cnc(C)c(OC[C@H]2CC[NH2+]2)c1	ZINC000095581509	185011513	/nfs/dbraw/zinc/01/15/13/185011513.db2.gz	TVQVEBXIMQEOQV-OAHLLOKOSA-N	1	0	258.365	2.672	1	30		CFEFRO
CCN(CC)c1ccc(/[NH+]=C/N2CCOCC2)cc1	ZINC000003174411	169865387	/nfs/dbraw/zinc/86/53/87/169865387.db2.gz	OZWGKCUHBUSOQR-DTQAZKPQSA-N	1	0	261.369	2.525	1	30		CFEFRO
C[C@H](C#CC[N+](C)(C)C)OC(=O)Nc1cccc(Cl)c1	ZINC000013650847	170573762	/nfs/dbraw/zinc/57/37/62/170573762.db2.gz	PSNJPYMSDIKJKN-GFCCVEGCSA-O	1	0	295.790	2.987	1	30		CFEFRO
NC(=[NH2+])NN=Cc1ccc(-c2ccccc2C(F)(F)F)o1	ZINC000045286529	175354044	/nfs/dbraw/zinc/35/40/44/175354044.db2.gz	AXOCIGYZRMDORC-FBCYGCLPSA-N	1	0	296.252	2.782	1	30		CFEFRO
COc1ccccc1/C=N/O[C@@H]1CC[N@@H+](C(C)C)C1	ZINC000095592059	185014742	/nfs/dbraw/zinc/01/47/42/185014742.db2.gz	MXLXMHGMSJFPFU-DWKHYPNZSA-N	1	0	262.353	2.528	1	30		CFEFRO
C[C@H]1C/C(=N/OC[C@H](O)C[NH2+]C(C)(C)C)CC(C)(C)C1	ZINC000006037278	170170131	/nfs/dbraw/zinc/17/01/31/170170131.db2.gz	YQZGYLVYTGIJAX-IBPWEAQYSA-N	1	0	284.444	2.954	1	30		CFEFRO
C=CCN(CC)C(=O)[C@]1(c2ccccc2)[C@H](C[NH3+])C1(C)C	ZINC000029047064	171584328	/nfs/dbraw/zinc/58/43/28/171584328.db2.gz	UZYRBFYXTKDZOC-QAPCUYQASA-N	1	0	286.419	2.574	1	30		CFEFRO
CCCCCCCCCCCCNC(=O)[C@@H]([NH3+])COC	ZINC000043439881	175046002	/nfs/dbraw/zinc/04/60/02/175046002.db2.gz	ZOIBDVACCGCQAE-HNNXBMFYSA-N	1	0	286.460	2.997	1	30		CFEFRO
COc1ccc2[nH+]c(C)cc(NN=Cc3ccncc3)c2c1	ZINC000045189310	175326474	/nfs/dbraw/zinc/32/64/74/175326474.db2.gz	NZDKBUMDVGYHHG-YBFXNURJSA-N	1	0	292.342	2.815	1	30		CFEFRO
C[NH+](C)C[C@H]1C[C@@H]1Cc1ccc2[nH]cc(C#N)c2c1	ZINC000096909370	185128554	/nfs/dbraw/zinc/12/85/54/185128554.db2.gz	DMOBQDGHIHODJN-QWHCGFSZSA-N	1	0	253.349	2.780	1	30		CFEFRO
Cc1ccc(C(=O)C[n+]2cc3ccccc3cn2)cc1	ZINC000026386194	171481280	/nfs/dbraw/zinc/48/12/80/171481280.db2.gz	IHHIPKLKJCDDOS-UHFFFAOYSA-N	1	0	263.320	2.714	1	30		CFEFRO
CC(=NNC(N)=[NH2+])c1ccc(Cl)c(C(F)(F)F)c1	ZINC000045283883	175353361	/nfs/dbraw/zinc/35/33/61/175353361.db2.gz	RCNQAYLQXHSAOM-YAXRCOADSA-N	1	0	278.665	2.566	1	30		CFEFRO
COc1ccc2c(NN=Cc3cccnc3)cc(C)[nH+]c2c1	ZINC000045301567	175355071	/nfs/dbraw/zinc/35/50/71/175355071.db2.gz	YBWBOYDYWJIOQB-YBFXNURJSA-N	1	0	292.342	2.815	1	30		CFEFRO
COc1ccc2c(cc(C[N+](=O)C(C)(C)C)n2C)c1	ZINC000066251240	525613553	/nfs/dbraw/zinc/61/35/53/525613553.db2.gz	YEEHIVOEBWKUPB-YVLHZVERSA-N	1	0	260.337	2.915	1	30		CFEFRO
C=C(c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1C(=O)OC)[N@H+]2C	ZINC000169362168	188660880	/nfs/dbraw/zinc/66/08/80/188660880.db2.gz	GATQFGAKGHRNMR-LTIDMASMSA-N	1	0	285.387	2.972	1	30		CFEFRO
C=CC[N@@H+]1Cc2c(O)cccc2[C@H](c2ccc(O)c(O)c2)C1	ZINC000045168968	175320047	/nfs/dbraw/zinc/32/00/47/175320047.db2.gz	RIQBKMQFWDPNNU-AWEZNQCLSA-N	1	0	297.354	2.937	1	30		CFEFRO
COc1ccc2c(NN=Cc3ccncc3)cc(C)[nH+]c2c1	ZINC000045301261	175355054	/nfs/dbraw/zinc/35/50/54/175355054.db2.gz	QIIDSRWXYAYRFR-YBFXNURJSA-N	1	0	292.342	2.815	1	30		CFEFRO
CCCNC(=O)[C@@]1(C)CCC[N@H+](Cc2ccccc2C#N)C1	ZINC000061902310	519891089	/nfs/dbraw/zinc/89/10/89/519891089.db2.gz	OLWGSRDQMHQKPD-SFHVURJKSA-N	1	0	299.418	2.687	3	30		CFEFRO
C[N+](C)(C)CC#C[C@](O)(c1cccs1)C1CCCC1	ZINC000043078232	717128425	/nfs/dbraw/zinc/12/84/25/717128425.db2.gz	WZDQSTVAUGAKDJ-MRXNPFEDSA-N	1	0	278.441	2.836	1	30		CFEFRO
C=C[C@H]1CCC[N@+]1(CC(=O)OCC)Cc1ccccc1	ZINC000254132089	717170157	/nfs/dbraw/zinc/17/01/57/717170157.db2.gz	JDANAFGMKSPXRI-FUHWJXTLSA-N	1	0	274.384	2.915	1	30		CFEFRO
C[N+](C)(C)C[C@@H]1CCC/C1=N\OC(=O)c1ccccc1	ZINC000005808832	170142135	/nfs/dbraw/zinc/14/21/35/170142135.db2.gz	LUKYXEFXATYHJF-AQTLKONXSA-N	1	0	275.372	2.706	1	30		CFEFRO
C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C(C)C	ZINC000005963208	170163445	/nfs/dbraw/zinc/16/34/45/170163445.db2.gz	BRIYXCPZWZIOPQ-HNNXBMFYSA-N	1	0	285.391	2.746	1	30		CFEFRO
CCCCCCCCCCc1cc([C@@H](O)[C@@H]([NH3+])CO)on1	ZINC000043815447	175112263	/nfs/dbraw/zinc/11/22/63/175112263.db2.gz	ZFPRNKWPJWYPSE-HOCLYGCPSA-N	1	0	298.427	2.711	1	30		CFEFRO
CCCCCCCCCCCCNC(=O)[C@@H](N)CC[NH3+]	ZINC000043328163	175009981	/nfs/dbraw/zinc/00/99/81/175009981.db2.gz	MWVJJIKRNDFWNE-HNNXBMFYSA-N	1	0	285.476	2.700	1	30		CFEFRO
C[N+](C)(C)CC#C[C@@](O)(c1cccs1)C1CCCC1	ZINC000043078229	717128497	/nfs/dbraw/zinc/12/84/97/717128497.db2.gz	WZDQSTVAUGAKDJ-INIZCTEOSA-N	1	0	278.441	2.836	1	30		CFEFRO
CC(/C=C/c1ccccc1)=N\OC[C@@H](O)C[NH2+]C(C)(C)C	ZINC000027657680	171527915	/nfs/dbraw/zinc/52/79/15/171527915.db2.gz	HXWMWQKFSSPAMD-MHABMKRUSA-N	1	0	290.407	2.841	1	30		CFEFRO
CCCCCCCCCCCCC([NH3+])(CO)CO	ZINC000038154235	174134476	/nfs/dbraw/zinc/13/44/76/174134476.db2.gz	PAJZSLNFQZKPAG-UHFFFAOYSA-N	1	0	259.434	2.980	1	30		CFEFRO
COc1cc2c(cc1OC)[C@H](c1ccc(C#N)cc1)[NH2+]CC2	ZINC000020494138	171226925	/nfs/dbraw/zinc/22/69/25/171226925.db2.gz	XLRHTRZUJAEQSF-SFHVURJKSA-N	1	0	294.354	2.811	1	30		CFEFRO
NC(=[NH2+])NN=Cc1cc2ccccc2c2ccccc12	ZINC000045229828	175334363	/nfs/dbraw/zinc/33/43/63/175334363.db2.gz	FBVSIQQDUNLHOT-VXLYETTFSA-N	1	0	262.316	2.810	1	30		CFEFRO
C[NH2+]CC[C@@]1(C)[C@H]2CC3=C(C)C(=O)C[C@]31[C@H](C)[C@@H](CO)C2	ZINC000085549684	560071894	/nfs/dbraw/zinc/07/18/94/560071894.db2.gz	QBCAZAKEASDFDX-QVXTZCDOSA-N	1	0	291.435	2.546	1	30	biogenic,in-vitro	CFEFRO
C[NH+](C)CC[C@]1(c2ccc(O)cc2)C=CC(=O)CC1	ZINC000085953256	179203726	/nfs/dbraw/zinc/20/37/26/179203726.db2.gz	QVPLXXHKAJMJHF-INIZCTEOSA-N	1	0	259.349	2.501	1	30		CFEFRO
CCC[NH+](CCC)[C@H]1CCn2c(/C=N\O)ccc2C1	ZINC000013642172	170571928	/nfs/dbraw/zinc/57/19/28/170571928.db2.gz	PJDIIZOQXMDDPU-WIOAZZGGSA-N	1	0	263.385	2.733	1	30		CFEFRO
C=CCc1ccc([C@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@@H]2C(=O)OC)cc1	ZINC000027322637	171513342	/nfs/dbraw/zinc/51/33/42/171513342.db2.gz	WVWUTGTXBGRXDL-YLFCFFPRSA-N	1	0	285.387	2.812	1	30		CFEFRO
N#Cc1ccccc1O[C@@H](c1ccccc1)[C@@H]1C[NH2+]CCO1	ZINC000040405052	174253935	/nfs/dbraw/zinc/25/39/35/174253935.db2.gz	MDXPOQYVXORXBP-ROUUACIJSA-N	1	0	294.354	2.667	1	30		CFEFRO
C=C(C)C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@@H]12	ZINC000013815019	717109227	/nfs/dbraw/zinc/10/92/27/717109227.db2.gz	NCRJWESTCYMYTR-ADTLFGHVSA-N	1	0	252.378	2.515	1	30		CFEFRO
CN(CC#CC[N+](C)(C)C)C(=O)Nc1cccc(Cl)c1	ZINC000013650851	717109301	/nfs/dbraw/zinc/10/93/01/717109301.db2.gz	ZDBNHELZFSKNOD-UHFFFAOYSA-O	1	0	294.806	2.513	1	30		CFEFRO
C[N@@H+]1CC[C@H](O/N=C/c2cccc(C(F)(F)F)c2)C1	ZINC000095586282	185012519	/nfs/dbraw/zinc/01/25/19/185012519.db2.gz	HYWNJOZAWOJPHD-OPFCKLNOSA-N	1	0	272.270	2.760	1	30		CFEFRO
COc1ccc(/C=C2\CC[C@H](C[NH+](C)C)C2=O)cc1OC	ZINC000005808292	170141893	/nfs/dbraw/zinc/14/18/93/170141893.db2.gz	YPNHWJILCKXUMO-KADHNRKRSA-N	1	0	289.375	2.628	1	30		CFEFRO
C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](C(C)C)C1	ZINC000005963277	170163302	/nfs/dbraw/zinc/16/33/02/170163302.db2.gz	SMWYMIBTHHZDNI-OAHLLOKOSA-N	1	0	285.391	2.918	1	30		CFEFRO
C#C[C@@]1(OC(=O)c2ccccc2)C[C@H](C)[N@@H+](C)C[C@@H]1C	ZINC000012489737	527314079	/nfs/dbraw/zinc/31/40/79/527314079.db2.gz	OASDVQSPONGSRY-GRDNDAEWSA-N	1	0	271.360	2.576	1	30		CFEFRO
CCCCC#Cc1cncc(OC[C@@H]2CCC[NH2+]2)c1	ZINC000169353494	188660884	/nfs/dbraw/zinc/66/08/84/188660884.db2.gz	DORKRVDXEQSBGX-HNNXBMFYSA-N	1	0	258.365	2.754	1	30		CFEFRO
C=CC[N@@H+]1Cc2c(O)cccc2[C@@H](c2ccc(O)c(O)c2)C1	ZINC000045168970	175320040	/nfs/dbraw/zinc/32/00/40/175320040.db2.gz	RIQBKMQFWDPNNU-CQSZACIVSA-N	1	0	297.354	2.937	1	30		CFEFRO
CN1CCc2c1nc1ccccc1c2/[NH+]=C1\CCCN1C	ZINC000000344930	277187225	/nfs/dbraw/zinc/18/72/25/277187225.db2.gz	CLRWDAFIJFOWEJ-XDJHFCHBSA-N	1	0	280.375	2.983	1	30		CFEFRO
C=C[C@H]1CCC[N@@+]1(CC(=O)OCC)Cc1ccccc1	ZINC000254132092	717170316	/nfs/dbraw/zinc/17/03/16/717170316.db2.gz	JDANAFGMKSPXRI-WMZOPIPTSA-N	1	0	274.384	2.915	1	30		CFEFRO
C=CC[NH+](CC=C)Cc1cc(=O)oc2ccccc12	ZINC000095600382	185015409	/nfs/dbraw/zinc/01/54/09/185015409.db2.gz	IBXSZOHRSJXBLH-UHFFFAOYSA-N	1	0	255.317	2.967	3	30		CFEFRO
C[N+]1(C)CCC[C@H]1/C=C1\C(=O)CCc2ccccc21	ZINC000013554159	170561024	/nfs/dbraw/zinc/56/10/24/170561024.db2.gz	JTEPJETVDHHTEE-QXPQOBGOSA-N	1	0	256.369	2.824	1	30		CFEFRO
C[C@H](C#CC[N+](C)(C)C)OC(=O)Nc1ccc(Cl)cc1	ZINC000013650849	170573752	/nfs/dbraw/zinc/57/37/52/170573752.db2.gz	DQUIFEOTFJTDMU-GFCCVEGCSA-O	1	0	295.790	2.987	1	30		CFEFRO
Cc1cc(C)c2c(c1)C(Cl)C(=CN=NC(N)=[NH2+])CC2	ZINC000040380655	174250877	/nfs/dbraw/zinc/25/08/77/174250877.db2.gz	OJWYODOHMLXEBK-CNHKJKLMSA-N	1	0	276.771	2.668	1	30		CFEFRO
CC(C)c1ccccc1-c1ccc(C=NNC(N)=[NH2+])o1	ZINC000045286979	175354164	/nfs/dbraw/zinc/35/41/64/175354164.db2.gz	BEBUIPLXSYFAAX-GIJQJNRQSA-N	1	0	270.336	2.887	1	30		CFEFRO
C#CC[NH2+]C12C[C@H]3CC(C[C@@H](C1)c1ccccc13)O2	ZINC000045369602	175363650	/nfs/dbraw/zinc/36/36/50/175363650.db2.gz	PSHDACHYGNEYQS-HFZWIWRYSA-N	1	0	253.345	2.759	1	30		CFEFRO
CCCCCC[n+]1cnc2c(C#N)c(OC)nc(C)c2c1C	ZINC000072122981	176320090	/nfs/dbraw/zinc/32/00/90/176320090.db2.gz	UXKKEFLJVRBTIW-UHFFFAOYSA-N	1	0	298.390	2.868	1	30		CFEFRO
N#Cc1cc(-c2ccccc2)n(-c2cc[nH+]cc2)c1N	ZINC000095560189	185008892	/nfs/dbraw/zinc/00/88/92/185008892.db2.gz	VNJGYDPUGSJNNS-UHFFFAOYSA-N	1	0	260.300	2.993	1	30		CFEFRO
CCCCCCCCc1ccc(C[C@H](O)[C@@H]([NH3+])CO)cc1	ZINC000096929393	185132157	/nfs/dbraw/zinc/13/21/57/185132157.db2.gz	WHQSCCXOZWMIQW-ROUUACIJSA-N	1	0	293.451	2.813	1	30		CFEFRO
CC(C)[C@](C#N)(CCCN1CC[NH2+]CC1)c1ccccc1	ZINC000022927186	171403440	/nfs/dbraw/zinc/40/34/40/171403440.db2.gz	YFJRZXXXEQNDDO-GOSISDBHSA-N	1	0	285.435	2.789	1	30		CFEFRO
Cn1c(C[N+](=O)C(C)(C)C)cnc1-c1ccccc1	ZINC000026257524	171476781	/nfs/dbraw/zinc/47/67/81/171476781.db2.gz	VNIUJIWGDWLMEO-WQRHYEAKSA-N	1	0	257.337	2.815	1	30		CFEFRO
Cc1cc(C)c2cc(C#N)c(N3CCC[NH2+]CC3)nc2c1	ZINC000039981780	174180970	/nfs/dbraw/zinc/18/09/70/174180970.db2.gz	YRQYDNITCPXPTI-UHFFFAOYSA-N	1	0	280.375	2.523	1	30		CFEFRO
CC[C@H](C)[C@H]([NH3+])C(=O)N1[C@H](C#N)CC[C@H]1c1ccccc1	ZINC000040575333	174341117	/nfs/dbraw/zinc/34/11/17/174341117.db2.gz	PJINJOFRZXQDGL-TUUVXOQKSA-N	1	0	285.391	2.616	1	30		CFEFRO
O/N=C/c1cc[n+](Cc2ccc(Br)s2)cc1	ZINC000045298351	175354567	/nfs/dbraw/zinc/35/45/67/175354567.db2.gz	LOPOIARNVKGLEM-UHFFFAOYSA-O	1	0	298.185	2.655	1	30		CFEFRO
C[N+]1(CC#CCOc2cc(-c3ccccc3)on2)CCCC1	ZINC000028872575	717116168	/nfs/dbraw/zinc/11/61/68/717116168.db2.gz	ZAHVCXLNNGUMKR-UHFFFAOYSA-N	1	0	297.378	2.964	1	30		CFEFRO
CC(/C=C/c1ccccc1)=N\OC[C@H](O)C[NH2+]C(C)(C)C	ZINC000027657682	171527910	/nfs/dbraw/zinc/52/79/10/171527910.db2.gz	HXWMWQKFSSPAMD-UNNGGXIKSA-N	1	0	290.407	2.841	1	30		CFEFRO
C[S+](C)CC#CCOC(=O)Nc1cccc(Cl)c1	ZINC000029339447	171594695	/nfs/dbraw/zinc/59/46/95/171594695.db2.gz	LAKPRWKGXYAMPL-UHFFFAOYSA-O	1	0	284.788	2.770	1	30		CFEFRO