smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCNC(=S)N/N=C/c1cccn1-c1ccc(N(C)C)cc1	ZINC000006205766	353995493	/nfs/dbraw/zinc/99/54/93/353995493.db2.gz	PUMDYCDJNITUEO-LDADJPATSA-N	1	0	315.446	2.361	40	30		DEEBRO
C=C[C@@]12C[N@@H+](C)[C@H]3[C@@H]4CO[C@@H](C[C@@H]41)[C@]1(c4ccccc4NC1=O)[C@H]32	ZINC000008575889	354014731	/nfs/dbraw/zinc/01/47/31/354014731.db2.gz	NFYYATWFXNPTRM-RVAGMTOBSA-N	1	0	322.408	2.028	40	30		DEEBRO
O=C(C[N+]12CCN(CC1)CC2)Nc1c(Cl)cccc1Cl	ZINC000021958068	182300049	/nfs/dbraw/zinc/30/00/49/182300049.db2.gz	CXZZGRGYQWCSMI-UHFFFAOYSA-O	1	0	315.224	2.078	40	30		DEEBRO
CCN(C)c1ncnc2c1CC[N@H+](Cc1cccc(C#N)c1)CC2	ZINC000096255800	402075668	/nfs/dbraw/zinc/07/56/68/402075668.db2.gz	LPDOEGONUXOIJF-UHFFFAOYSA-N	1	0	321.428	2.405	40	30		DEEBRO
C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1ccccc1)C2	ZINC000096214799	402070426	/nfs/dbraw/zinc/07/04/26/402070426.db2.gz	DNGAEBYMUMXAPF-KRWDZBQOSA-N	1	0	320.458	2.492	40	30		DEEBRO
N#Cc1cccc(OC[C@@H]2CO[C@@H]3C[N@H+](Cc4ccc[nH]4)C[C@H]23)c1	ZINC000096218971	402071500	/nfs/dbraw/zinc/07/15/00/402071500.db2.gz	HLFUUOGXJHACOP-ATZDWAIDSA-N	1	0	323.396	2.412	40	30		DEEBRO
C#C[C@@]1(O)CCCC[C@@H]1[NH2+]CCc1ccc(OC)c(OC)c1	ZINC000226097564	402326189	/nfs/dbraw/zinc/32/61/89/402326189.db2.gz	FNGNMEMOVGUBES-ZWKOTPCHSA-N	1	0	303.402	2.143	40	30		DEEBRO
C#CCOc1ccc(CN2C[C@H]3CCC[N@@H+]3C[C@H]2C)cc1OC	ZINC000019575098	182131190	/nfs/dbraw/zinc/13/11/90/182131190.db2.gz	HVVRVTPSJPCGEC-NVXWUHKLSA-N	1	0	314.429	2.376	40	30		DEEBRO
CCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)cc2)c1	ZINC000001920101	401710869	/nfs/dbraw/zinc/71/08/69/401710869.db2.gz	MRTOEXJPNBWLIV-UHFFFAOYSA-N	1	0	300.334	2.042	40	30		DEEBRO
C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1	ZINC000002040034	401711589	/nfs/dbraw/zinc/71/15/89/401711589.db2.gz	MPOXTHSNJVUPKR-UHFFFAOYSA-O	1	0	312.393	2.340	40	30	investigational	DEEBRO
C=CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)Nc2ccccc2)O1	ZINC000030878969	401866555	/nfs/dbraw/zinc/86/65/55/401866555.db2.gz	OZCVUCLUIBWZMN-ULQDDVLXSA-N	1	0	318.417	2.042	40	30	biogenic,in-vitro	DEEBRO
C=CCN1C(=O)COC2(CC[NH+](Cc3ccoc3)CC2)[C@@H]1C	ZINC000096062233	402055278	/nfs/dbraw/zinc/05/52/78/402055278.db2.gz	LZVBJHZXCGDFSX-AWEZNQCLSA-N	1	0	304.390	2.048	40	30		DEEBRO
Cn1cc(CN2CC[C@@H]3[C@@H]2CC[N@@H+]3Cc2cccc(C#N)c2)cn1	ZINC000096184598	402065565	/nfs/dbraw/zinc/06/55/65/402065565.db2.gz	WLGQWIGRHVELPU-MOPGFXCFSA-N	1	0	321.428	2.141	40	30		DEEBRO
C#C[C@@]1(O)CCCC[C@H]1[NH2+]CCc1ccc(OC)c(OC)c1	ZINC000226097588	402326057	/nfs/dbraw/zinc/32/60/57/402326057.db2.gz	FNGNMEMOVGUBES-QZTJIDSGSA-N	1	0	303.402	2.143	40	30		DEEBRO
CC[NH+](CC)[C@@H]1CCN(C(=O)NCc2ccc(C#N)cc2)C1	ZINC000175156871	198436156	/nfs/dbraw/zinc/43/61/56/198436156.db2.gz	MOWRGDZJEGBVNC-MRXNPFEDSA-N	1	0	300.406	2.184	40	30		DEEBRO
N#Cc1ccc(OC[C@@H]2Cn3cncc3C[N@H+](CC3CC3)C2)nc1	ZINC000096209167	402070558	/nfs/dbraw/zinc/07/05/58/402070558.db2.gz	RLLNHWCOVGLYMV-INIZCTEOSA-N	1	0	323.400	2.071	40	30		DEEBRO
N#Cc1csc(C[NH2+]CCc2nnc3n2CCCCC3)c1	ZINC000177683762	402426336	/nfs/dbraw/zinc/42/63/36/402426336.db2.gz	IBRXKGAOJSAOOR-UHFFFAOYSA-N	1	0	301.419	2.270	40	30		DEEBRO
CCC[C@@]1(C)C(=O)NCC[N@H+]1CCCC1(C#N)CCOCC1	ZINC000330405842	404650999	/nfs/dbraw/zinc/65/09/99/404650999.db2.gz	WKMYBVNTPPKDOS-INIZCTEOSA-N	1	0	307.438	2.078	40	30		DEEBRO
Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1	ZINC000004309962	181095833	/nfs/dbraw/zinc/09/58/33/181095833.db2.gz	UGSNLUMKMRAPPZ-UHFFFAOYSA-O	1	0	306.729	2.483	40	30		DEEBRO
CC#C[C@](O)(C(=O)O[C@H]1C2CC[NH+](CC2)[C@@H]1CC)C1CCCC1	ZINC000005046395	181195843	/nfs/dbraw/zinc/19/58/43/181195843.db2.gz	ODQRBIGXTBQBIM-ZIFCJYIRSA-N	1	0	319.445	2.347	40	30		DEEBRO
COc1cc(C(=O)[C@H](C)[n+]2ccccc2)ccc1OC(C)=O	ZINC000006486960	181345219	/nfs/dbraw/zinc/34/52/19/181345219.db2.gz	WVHVVRRDZOYRJZ-LBPRGKRZSA-N	1	0	300.334	2.352	40	30		DEEBRO
C=CCN1C[C@@H]2C[N@H+](CC3CC3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055986	402052437	/nfs/dbraw/zinc/05/24/37/402052437.db2.gz	ZIPPSQFAIVUBMG-WMZOPIPTSA-N	1	0	306.450	2.160	40	30		DEEBRO
C=CCN1CC2(CC[NH+](Cc3ccc(F)cc3)CC2)OCC1=O	ZINC000096201369	402068981	/nfs/dbraw/zinc/06/89/81/402068981.db2.gz	CFVPJPMQEMGIPO-UHFFFAOYSA-N	1	0	318.392	2.205	40	30		DEEBRO
C[C@H]([NH3+])/C=N\c1ccc(Cc2ccc(/N=C/C(N)N)cc2)cc1	ZINC000100644022	402142186	/nfs/dbraw/zinc/14/21/86/402142186.db2.gz	BTNGKPJAJHCRPX-UTQQGOGKSA-N	1	0	309.417	2.273	40	30		DEEBRO
C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(OC)cc3)CC[N@@H+]2C1	ZINC000107746613	402239593	/nfs/dbraw/zinc/23/95/93/402239593.db2.gz	QHPFONJOGNFYON-FUHWJXTLSA-N	1	0	302.418	2.156	40	30		DEEBRO
CC(C[n+]1ccccc1)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000017159890	182077680	/nfs/dbraw/zinc/07/76/80/182077680.db2.gz	TYYOACYPDNQURX-PTNGSMBKSA-N	1	0	316.297	2.279	40	30		DEEBRO
COc1ccc(/C=C/c2nc(C#N)c(N3CC[NH2+]CC3)o2)cc1	ZINC000036628700	401906162	/nfs/dbraw/zinc/90/61/62/401906162.db2.gz	RIDDHGIYSDPJSC-QPJJXVBHSA-N	1	0	310.357	2.135	40	30		DEEBRO
N#Cc1cccc(C[N@@H+]2CC[C@H]3[C@H]2CCN3c2ncccn2)c1	ZINC000096184804	402065081	/nfs/dbraw/zinc/06/50/81/402065081.db2.gz	XQKSLYCJCSEQCJ-SJORKVTESA-N	1	0	305.385	2.201	40	30		DEEBRO
N#Cc1ccc(O[C@@H]2Cn3cccc3C[N@H+](CC3CC3)C2)nc1	ZINC000247712037	402575129	/nfs/dbraw/zinc/57/51/29/402575129.db2.gz	KIWLLJGAMYUFKR-KRWDZBQOSA-N	1	0	308.385	2.428	40	30		DEEBRO
C#CCC(C)(C)OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C	ZINC000028295185	518246115	/nfs/dbraw/zinc/24/61/15/518246115.db2.gz	JLZJYRFZMFVWDC-OAHLLOKOSA-N	1	0	311.466	2.180	40	30		DEEBRO
C#CCOC(=O)c1cc(-n2cccc2)ccc1N1CC[NH+](C)CC1	ZINC000226278244	201772143	/nfs/dbraw/zinc/77/21/43/201772143.db2.gz	OUXQIPVBASGPSK-UHFFFAOYSA-N	1	0	323.396	2.019	40	30		DEEBRO
CCOC(Cn1ccc[n+]1CC(=O)c1ccccc1)OCC	ZINC000001718936	180891864	/nfs/dbraw/zinc/89/18/64/180891864.db2.gz	NHLZJNWMMLNCCP-UHFFFAOYSA-N	1	0	303.382	2.058	40	30		DEEBRO
O=C(C[n+]1ccccc1CO)c1ccc(Br)cc1	ZINC000001668596	401709670	/nfs/dbraw/zinc/70/96/70/401709670.db2.gz	SWASTVWQFRJTCB-UHFFFAOYSA-N	1	0	307.167	2.112	40	30		DEEBRO
COc1ccc(CC[n+]2ccc(C#N)c(C(C)=O)c2)cc1OC	ZINC000001719782	401710346	/nfs/dbraw/zinc/71/03/46/401710346.db2.gz	MQRRFRBAOBJBLQ-UHFFFAOYSA-N	1	0	311.361	2.308	40	30		DEEBRO
N#Cc1cccc(N[C@@H]2CO[C@]3(CC[N@H+](Cc4ccoc4)C3)C2)n1	ZINC000096047657	402050610	/nfs/dbraw/zinc/05/06/10/402050610.db2.gz	JXBJOFBJROCECP-FUHWJXTLSA-N	1	0	324.384	2.392	40	30		DEEBRO
C#CCC(C)(C)OC[C@@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C	ZINC000028295183	518247219	/nfs/dbraw/zinc/24/72/19/518247219.db2.gz	JLZJYRFZMFVWDC-HNNXBMFYSA-N	1	0	311.466	2.180	40	30		DEEBRO
COc1ccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)cc1OC	ZINC000001582568	401708179	/nfs/dbraw/zinc/70/81/79/401708179.db2.gz	WPVFLUXMRUARBD-VQHVLOKHSA-N	1	0	320.433	2.026	40	30		DEEBRO
C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc2c(c1)OCO2	ZINC000096042019	402048806	/nfs/dbraw/zinc/04/88/06/402048806.db2.gz	OPXNAJWEEKDBCE-QILLFSRXSA-N	1	0	317.385	2.350	40	30		DEEBRO
C=CCN1C(=O)COC2(CC[NH+](Cc3ccc(C)o3)CC2)[C@H]1C	ZINC000096062241	402055961	/nfs/dbraw/zinc/05/59/61/402055961.db2.gz	QWRNPPXKKLHUHQ-OAHLLOKOSA-N	1	0	318.417	2.356	40	30		DEEBRO
C#C[C@]1(O)CCCC[C@@H]1[NH2+]CCc1ccc(OC)c(OC)c1	ZINC000226097575	402326114	/nfs/dbraw/zinc/32/61/14/402326114.db2.gz	FNGNMEMOVGUBES-ROUUACIJSA-N	1	0	303.402	2.143	40	30		DEEBRO
[NH2+]=C(NCCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cn1	ZINC000225235017	402315962	/nfs/dbraw/zinc/31/59/62/402315962.db2.gz	GXCDXYKBKOMERL-UHFFFAOYSA-N	1	0	324.344	2.440	40	30		DEEBRO
CO[C@@H]1CC[C@@H](Sc2cccc[n+]2CC(C)=O)C[C@H]1OC	ZINC000005707485	285731712	/nfs/dbraw/zinc/73/17/12/285731712.db2.gz	OYUUMPVEZXSEBN-RBSFLKMASA-N	1	0	310.439	2.238	40	30		DEEBRO
N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCC[N@H+](CC2CC2)C3)n1	ZINC000096048327	402050822	/nfs/dbraw/zinc/05/08/22/402050822.db2.gz	UIPBQCKBNYAUGN-WMZOPIPTSA-N	1	0	312.417	2.399	40	30		DEEBRO
CC[NH+]1CCN(c2c(N)cc(C#N)n2Cc2ccccc2)CC1	ZINC000225869769	402325005	/nfs/dbraw/zinc/32/50/05/402325005.db2.gz	NZVAZJXVKDUBLS-UHFFFAOYSA-N	1	0	309.417	2.132	40	30		DEEBRO
[NH2+]=C(NCCc1ccc(F)cc1)Nc1ncccc1[N+](=O)[O-]	ZINC000225240243	402315825	/nfs/dbraw/zinc/31/58/25/402315825.db2.gz	MWVFRKRVHJPXKO-UHFFFAOYSA-N	1	0	303.297	2.098	40	30		DEEBRO
COCC[N@@H+]1CCCC[C@]12CC(=O)N(c1cccc(C#N)c1)C2	ZINC000096217288	402071165	/nfs/dbraw/zinc/07/11/65/402071165.db2.gz	FFDOLUJJLJAUJQ-GOSISDBHSA-N	1	0	313.401	2.166	40	30		DEEBRO
C#C[C@]1(O)CCCC[C@H]1[NH2+]CCc1ccc(OC)c(OC)c1	ZINC000226097601	402326174	/nfs/dbraw/zinc/32/61/74/402326174.db2.gz	FNGNMEMOVGUBES-MSOLQXFVSA-N	1	0	303.402	2.143	40	30		DEEBRO
CC#C[C@](O)(C(=O)OC1C[C@H]2CC[C@@H](C1)[N@H+]2C)C1CCCC1	ZINC000005601249	181262472	/nfs/dbraw/zinc/26/24/72/181262472.db2.gz	HGUNQPJVAVUBKB-IXEWLPCDSA-N	1	0	305.418	2.099	40	30		DEEBRO
C=CCN1C(=O)CCC12CC[NH+](Cc1c(C)noc1C)CC2	ZINC000096228088	193592003	/nfs/dbraw/zinc/59/20/03/193592003.db2.gz	BJSGUYDFYOYNFJ-UHFFFAOYSA-N	1	0	303.406	2.434	40	30		DEEBRO
N#Cc1cnc2cc(Br)ccc2c1N1CC[NH2+]CC1	ZINC000053994630	402061040	/nfs/dbraw/zinc/06/10/40/402061040.db2.gz	LZIASWKKAGJQHZ-UHFFFAOYSA-N	1	0	317.190	2.279	40	30		DEEBRO
CN(C)C(=O)[C@@H](Cc1ccccc1)[NH2+]Cc1ccc(C#N)cc1	ZINC000067122844	402153171	/nfs/dbraw/zinc/15/31/71/402153171.db2.gz	AIVBUAFBFOBSFF-GOSISDBHSA-N	1	0	307.397	2.347	40	30		DEEBRO
C=C(C)C#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)c1ccccc1	ZINC000002031690	180907047	/nfs/dbraw/zinc/90/70/47/180907047.db2.gz	HNFSQQPBCHYZKE-LJQANCHMSA-N	1	0	313.397	2.091	40	30	in-vitro	DEEBRO
C=CCN1CCC2(CC[NH+](Cc3cccnc3OC)CC2)C1=O	ZINC000096157785	402063340	/nfs/dbraw/zinc/06/33/40/402063340.db2.gz	LAZVNFVMAPQXDO-UHFFFAOYSA-N	1	0	315.417	2.091	40	30		DEEBRO
CN(C)C(=O)NC1CC2(C1)CC[N@H+](Cc1cccc(C#N)c1)C2	ZINC000108530828	402256657	/nfs/dbraw/zinc/25/66/57/402256657.db2.gz	YBFPFHUATRVROE-UHFFFAOYSA-N	1	0	312.417	2.184	40	30		DEEBRO
Cc1cc(N2CC[NH2+][C@@H](C)C2)n2c3ccccc3nc2c1C#N	ZINC000004625700	274708724	/nfs/dbraw/zinc/70/87/24/274708724.db2.gz	ABTIPJUVTSPXJO-ZDUSSCGKSA-N	1	0	305.385	2.466	40	30		DEEBRO
Cc1n(N)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1	ZINC000004866019	181165051	/nfs/dbraw/zinc/16/50/51/181165051.db2.gz	ULQHNDQTVLEXLN-UHFFFAOYSA-N	1	0	300.769	2.487	40	30		DEEBRO
CCCCCNC(N)=[NH+]NC=C1C=Nc2ccc(OC)cc21	ZINC000096125875	402061594	/nfs/dbraw/zinc/06/15/94/402061594.db2.gz	JWXDRFUZDKKGDV-VAWYXSNFSA-N	1	0	301.394	2.351	40	30	in-vitro	DEEBRO
C[NH+]1CCC(=Nn2cnc3sc4c(c3c2=O)CCCC4)CC1	ZINC000006379311	277023868	/nfs/dbraw/zinc/02/38/68/277023868.db2.gz	IZEDVZJCUOVDGP-UHFFFAOYSA-N	1	0	316.430	2.267	40	30		DEEBRO
O/N=C1\[C@H]([NH+]2CCN(c3ccc(O)cc3)CC2)[C@@H]2CC[C@H]1C2	ZINC000100964799	295390524	/nfs/dbraw/zinc/39/05/24/295390524.db2.gz	YQVVRRCDYXUSPE-ZXYMDOCFSA-N	1	0	301.390	2.143	40	30		DEEBRO
C=CCN(CC=C)C(=O)CN1CCC([NH+]2CCCCC2)CC1	ZINC000026439323	518763087	/nfs/dbraw/zinc/76/30/87/518763087.db2.gz	GCAUIFANNNFRHQ-UHFFFAOYSA-N	1	0	305.466	2.137	40	30		DEEBRO
COc1cc(C(=O)[C@@H](C)[n+]2ccccc2)ccc1OC(C)=O	ZINC000001667119	401709949	/nfs/dbraw/zinc/70/99/49/401709949.db2.gz	WVHVVRRDZOYRJZ-GFCCVEGCSA-N	1	0	300.334	2.352	40	30		DEEBRO
C=CC[N@H+]1CCOC[C@]2(CN(Cc3ccc(C)s3)CCO2)C1	ZINC000096229404	402072326	/nfs/dbraw/zinc/07/23/26/402072326.db2.gz	OZTLEZGEHIAXMZ-QGZVFWFLSA-N	1	0	322.474	2.146	40	30		DEEBRO
CC#C[C@](O)(C(=O)O[C@@H]1C2CC[NH+](CC2)[C@H]1CC)C1CCCC1	ZINC000005046394	401728354	/nfs/dbraw/zinc/72/83/54/401728354.db2.gz	ODQRBIGXTBQBIM-YQVWRLOYSA-N	1	0	319.445	2.347	40	30		DEEBRO
C=CCOC[C@@]12CCCO[C@H]1CC[N@H+](CC1CCOCC1)C2	ZINC000096039702	402048215	/nfs/dbraw/zinc/04/82/15/402048215.db2.gz	NALJNCIJHIWATH-ROUUACIJSA-N	1	0	309.450	2.487	40	30		DEEBRO
N#Cc1cccc(N[C@H]2CO[C@@]3(CC[N@H+](Cc4ccco4)C3)C2)n1	ZINC000096047650	402050887	/nfs/dbraw/zinc/05/08/87/402050887.db2.gz	ZNVAFLWTLLYMGJ-QAPCUYQASA-N	1	0	324.384	2.392	40	30		DEEBRO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1	ZINC000096184374	402065547	/nfs/dbraw/zinc/06/55/47/402065547.db2.gz	MBSQLBWJNVPDRC-DLBZAZTESA-N	1	0	320.458	2.159	40	30		DEEBRO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1ccc(OC)cc1	ZINC000247893443	257115495	/nfs/dbraw/zinc/11/54/95/257115495.db2.gz	NNDGCWOWQUSFAA-IAGOWNOFSA-N	1	0	300.402	2.447	40	30		DEEBRO
C=CC[N@@H+]1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1	ZINC000096082352	402057970	/nfs/dbraw/zinc/05/79/70/402057970.db2.gz	JHPPYKNTPLFHPN-GDBMZVCRSA-N	1	0	320.458	2.026	40	30		DEEBRO
N#Cc1ccc(OC[C@H]2Cn3cncc3C[N@@H+](C3CCC3)C2)nc1	ZINC000096207669	402069515	/nfs/dbraw/zinc/06/95/15/402069515.db2.gz	KIDJSLWZUVWBSM-OAHLLOKOSA-N	1	0	323.400	2.213	40	30		DEEBRO
C=CCN1CCN(C)C2(CC[NH+](Cc3cccs3)CC2)C1=O	ZINC000096230077	402073341	/nfs/dbraw/zinc/07/33/41/402073341.db2.gz	QDVGDAVXDIUIGN-UHFFFAOYSA-N	1	0	319.474	2.043	40	30		DEEBRO
CC[NH+]1CCN(c2c(N)cc(C#N)n2Cc2cccc(C)c2)CC1	ZINC000225869818	402324953	/nfs/dbraw/zinc/32/49/53/402324953.db2.gz	MSLWFDGFMQSXEP-UHFFFAOYSA-N	1	0	323.444	2.441	40	30		DEEBRO
Cc1cc(N2CC[NH2+][C@H](C)C2)n2c3ccccc3nc2c1C#N	ZINC000004625699	401726711	/nfs/dbraw/zinc/72/67/11/401726711.db2.gz	ABTIPJUVTSPXJO-CYBMUJFWSA-N	1	0	305.385	2.466	40	30		DEEBRO
CC[NH+](CC)CCCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-]	ZINC000004622904	401726718	/nfs/dbraw/zinc/72/67/18/401726718.db2.gz	DYIAJQRBIDXGJB-UHFFFAOYSA-N	1	0	301.350	2.482	40	30		DEEBRO
S=C(N/N=C\c1ccc(Cl)cc1)N[C@@H]1C[NH+]2CCC1CC2	ZINC000033705898	401891947	/nfs/dbraw/zinc/89/19/47/401891947.db2.gz	UFZSEFGPZSHKEC-KDVQLTRESA-N	1	0	322.865	2.232	40	30		DEEBRO
N#Cc1cccc(N[C@@H]2CO[C@@]3(CC[N@H+](Cc4ccco4)C3)C2)n1	ZINC000096047651	402050760	/nfs/dbraw/zinc/05/07/60/402050760.db2.gz	ZNVAFLWTLLYMGJ-YJBOKZPZSA-N	1	0	324.384	2.392	40	30		DEEBRO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccc(OC)c1	ZINC000096184368	402065048	/nfs/dbraw/zinc/06/50/48/402065048.db2.gz	WRLCKYMZNSJEBH-DLBZAZTESA-N	1	0	300.402	2.099	40	30		DEEBRO
C=CC[NH+]1CCC(OC(=O)[C@@](O)(C#CC)C2CCCC2)CC1	ZINC000001641779	518860436	/nfs/dbraw/zinc/86/04/36/518860436.db2.gz	KFAKSXHFDZBAHZ-GOSISDBHSA-N	1	0	305.418	2.125	40	30		DEEBRO
N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@H+](CC4CC4)C[C@@H]23)nc1	ZINC000306137513	231090220	/nfs/dbraw/zinc/09/02/20/231090220.db2.gz	QYQAZJAWZALEDF-ULQDDVLXSA-N	1	0	313.401	2.079	40	30		DEEBRO
CCNC(=S)N/N=C/c1cc(C)n(-c2cc[nH+]cc2)c1C	ZINC000006418234	353996121	/nfs/dbraw/zinc/99/61/21/353996121.db2.gz	YPILQYABRWQKLB-VCHYOVAHSA-N	1	0	301.419	2.307	40	30		DEEBRO
O=Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1	ZINC000001668597	401709599	/nfs/dbraw/zinc/70/95/99/401709599.db2.gz	YTWIROLTYMTGCC-UHFFFAOYSA-N	1	0	305.151	2.432	40	30		DEEBRO
C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccc(Cl)c3)CC[N@@H+]2C1	ZINC000096183245	402065314	/nfs/dbraw/zinc/06/53/14/402065314.db2.gz	YCEUSBOOWJXUFX-JKSUJKDBSA-N	1	0	320.820	2.441	40	30		DEEBRO
C=C(C)C#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)c1cccs1	ZINC000005601295	181262394	/nfs/dbraw/zinc/26/23/94/181262394.db2.gz	MHQFZGGOVJBXQV-QGZVFWFLSA-N	1	0	319.426	2.153	40	30		DEEBRO
O=C(C[n+]1c2c(c(=O)n3ccsc31)CCC2)c1ccccc1	ZINC000032616643	527194135	/nfs/dbraw/zinc/19/41/35/527194135.db2.gz	XXSSLBUUYYIZAN-UHFFFAOYSA-N	1	0	311.386	2.020	40	30		DEEBRO
C=CC[N@H+]1CCOCC2(CCN(C(=O)C3(F)CCC3)CC2)C1	ZINC000585102475	357332890	/nfs/dbraw/zinc/33/28/90/357332890.db2.gz	VUDOLCOKYMMPQP-UHFFFAOYSA-N	1	0	310.413	2.006	40	30		DEEBRO
C=C(C)C#C[C@@](O)(C(=O)OC1CC[NH+](C)CC1)c1ccccc1	ZINC000001558432	401708263	/nfs/dbraw/zinc/70/82/63/401708263.db2.gz	HNFSQQPBCHYZKE-IBGZPJMESA-N	1	0	313.397	2.091	40	30	in-vitro	DEEBRO
C=CCc1ccccc1OC[C@@H](S)C[NH+]1CCN(C)CC1	ZINC000022574147	401826998	/nfs/dbraw/zinc/82/69/98/401826998.db2.gz	KUFFWHUXAZQPLJ-INIZCTEOSA-N	1	0	306.475	2.340	40	30		DEEBRO
N#Cc1cccc(N[C@H]2CO[C@]3(CC[N@H+](Cc4ccco4)C3)C2)n1	ZINC000096047648	402050203	/nfs/dbraw/zinc/05/02/03/402050203.db2.gz	ZNVAFLWTLLYMGJ-CRAIPNDOSA-N	1	0	324.384	2.392	40	30		DEEBRO
N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCC[N@H+](CC2CC2)C3)n1	ZINC000096048325	402050725	/nfs/dbraw/zinc/05/07/25/402050725.db2.gz	UIPBQCKBNYAUGN-FUHWJXTLSA-N	1	0	312.417	2.399	40	30		DEEBRO
CN(C)c1ncnc2c1CC[N@H+](Cc1cccc(C#N)c1)CC2	ZINC000096255390	402075443	/nfs/dbraw/zinc/07/54/43/402075443.db2.gz	MUINOALOUBDJEN-UHFFFAOYSA-N	1	0	307.401	2.015	40	30		DEEBRO
COc1ccc(/C=C\C(=O)C(C)(CN(C)C)C[NH+](C)C)cc1	ZINC000031792880	401874070	/nfs/dbraw/zinc/87/40/70/401874070.db2.gz	FEALWMXWIXJUGQ-XFXZXTDPSA-N	1	0	304.434	2.407	40	30		DEEBRO
N#Cc1cccc(N[C@@H]2CO[C@]3(CC[N@H+](Cc4ccco4)C3)C2)n1	ZINC000096047649	402051074	/nfs/dbraw/zinc/05/10/74/402051074.db2.gz	ZNVAFLWTLLYMGJ-MAUKXSAKSA-N	1	0	324.384	2.392	40	30		DEEBRO
C=CC[N@@H+]1CC[C@H]2OCCC[C@]2(COCC2CCOCC2)C1	ZINC000096065066	402055455	/nfs/dbraw/zinc/05/54/55/402055455.db2.gz	DQLFWGAHPGMRJM-QZTJIDSGSA-N	1	0	309.450	2.487	40	30		DEEBRO
CC(C)[N@H+]1Cc2cncn2C[C@@H](COc2ccc(C#N)cn2)C1	ZINC000096208951	402069387	/nfs/dbraw/zinc/06/93/87/402069387.db2.gz	OPOBXRNEWXNLNC-HNNXBMFYSA-N	1	0	311.389	2.069	40	30		DEEBRO
CO[C@@H]1CC[N@H+](Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1	ZINC000096200193	402067935	/nfs/dbraw/zinc/06/79/35/402067935.db2.gz	WZVLFYWSAYOAGP-ZWKOTPCHSA-N	1	0	310.401	2.124	40	30		DEEBRO
CC(C)[N@@H+]1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21	ZINC000108525269	402255516	/nfs/dbraw/zinc/25/55/16/402255516.db2.gz	OKKURWVQJFXVSV-ROUUACIJSA-N	1	0	317.408	2.381	40	30		DEEBRO
Cc1ccc(Cn2c(C#N)cc(N)c2N2CC[NH+](C)CC2)cc1	ZINC000225869258	402324945	/nfs/dbraw/zinc/32/49/45/402324945.db2.gz	MYORELRHKNEVPB-UHFFFAOYSA-N	1	0	309.417	2.051	40	30		DEEBRO
CC[NH+]1CCN(c2c(N)cc(C#N)n2Cc2ccc(C)cc2)CC1	ZINC000225869839	402325074	/nfs/dbraw/zinc/32/50/74/402325074.db2.gz	ZIBYRTNZHMJHSB-UHFFFAOYSA-N	1	0	323.444	2.441	40	30		DEEBRO
C[NH+](C)[C@H]1CS(=O)(=O)OC2=C1CCSc1ccccc12	ZINC000031795692	289395284	/nfs/dbraw/zinc/39/52/84/289395284.db2.gz	RWOPCQQOEIINQW-LBPRGKRZSA-N	1	0	311.428	2.184	40	30		DEEBRO
C[N+]1(CCC(/C=C/c2ccc([N+](=O)[O-])cc2)=N\O)CCOCC1	ZINC000017175771	182078691	/nfs/dbraw/zinc/07/86/91/182078691.db2.gz	MKMUOWGECKJGMQ-FFTLLCIKSA-O	1	0	320.369	2.305	40	30		DEEBRO
N#Cc1cccc(N[C@H]2CO[C@@]3(CC[N@H+](Cc4ccoc4)C3)C2)n1	ZINC000096047658	402051323	/nfs/dbraw/zinc/05/13/23/402051323.db2.gz	JXBJOFBJROCECP-AEFFLSMTSA-N	1	0	324.384	2.392	40	30		DEEBRO
[NH2+]=C(NCCc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1	ZINC000225232937	402315763	/nfs/dbraw/zinc/31/57/63/402315763.db2.gz	WVUYTAUKOQVQNI-UHFFFAOYSA-N	1	0	303.297	2.098	40	30		DEEBRO
O=C(C[n+]1cccc(CO)c1)c1ccc(Br)cc1	ZINC000001668595	180885832	/nfs/dbraw/zinc/88/58/32/180885832.db2.gz	KFJABTHXLNFQGA-UHFFFAOYSA-N	1	0	307.167	2.112	40	30		DEEBRO
CO[C@@H]1C[C@@H](Sc2cccc[n+]2CC(C)=O)CC[C@@H]1OC	ZINC000005707484	181275669	/nfs/dbraw/zinc/27/56/69/181275669.db2.gz	OYUUMPVEZXSEBN-SOUVJXGZSA-N	1	0	310.439	2.238	40	30		DEEBRO
Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cc(Cl)cc(Cl)c2)n1	ZINC000018178617	182096883	/nfs/dbraw/zinc/09/68/83/182096883.db2.gz	CBVCNYZLWQZOSD-UHFFFAOYSA-N	1	0	312.160	2.443	40	30		DEEBRO
CC1(C)CC(=O)C(=CC[NH2+][C@H](CO)Cc2ccccc2)C(=O)C1	ZINC000095869849	402034678	/nfs/dbraw/zinc/03/46/78/402034678.db2.gz	WNLBNJNEJNHEAU-HNNXBMFYSA-N	1	0	315.413	2.064	40	30		DEEBRO
C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](CC1CCOCC1)C2	ZINC000096039701	402047933	/nfs/dbraw/zinc/04/79/33/402047933.db2.gz	NALJNCIJHIWATH-QZTJIDSGSA-N	1	0	309.450	2.487	40	30		DEEBRO
C=CC[N@@H+]1CC[C@@H]2OCCC[C@]2(COCC2CCOCC2)C1	ZINC000096065067	402055814	/nfs/dbraw/zinc/05/58/14/402055814.db2.gz	DQLFWGAHPGMRJM-ZWKOTPCHSA-N	1	0	309.450	2.487	40	30		DEEBRO
C=CC[N@@H+]1CCO[C@@H]2CN(C(=O)c3sccc3C)CC[C@@H]2C1	ZINC000096249643	402074926	/nfs/dbraw/zinc/07/49/26/402074926.db2.gz	PEHRKZBVJXSKJG-HUUCEWRRSA-N	1	0	320.458	2.405	40	30		DEEBRO
C[C@H]([NH3+])/C=N\c1ccc(Cc2ccc(/N=C\C(N)N)cc2)cc1	ZINC000100644020	402142175	/nfs/dbraw/zinc/14/21/75/402142175.db2.gz	BTNGKPJAJHCRPX-RSIPAINWSA-N	1	0	309.417	2.273	40	30		DEEBRO
CC(C)[NH2+]CCCNC1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000001671320	180886636	/nfs/dbraw/zinc/88/66/36/180886636.db2.gz	WOSOYAXCYXWQSQ-UHFFFAOYSA-N	1	0	306.793	2.494	40	30		DEEBRO
[NH2+]=C(NCCc1c[nH]c2ccccc12)Nc1ncccc1[N+](=O)[O-]	ZINC000225241699	402315906	/nfs/dbraw/zinc/31/59/06/402315906.db2.gz	ATCXYSIKXLZOHP-UHFFFAOYSA-N	1	0	324.344	2.440	40	30		DEEBRO
CC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1ccc(Br)cc1	ZINC000408730475	403824265	/nfs/dbraw/zinc/82/42/65/403824265.db2.gz	GUOXFWWADJMOCD-LBPRGKRZSA-N	1	0	308.179	2.481	40	30		DEEBRO
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(N)=O)c1	ZINC000004714718	519803362	/nfs/dbraw/zinc/80/33/62/519803362.db2.gz	OYBMWAADGKMVPE-CWRNSKLLSA-O	1	0	319.425	2.077	40	30		DEEBRO
COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@@]341	ZINC000253504794	533324301	/nfs/dbraw/zinc/32/43/01/533324301.db2.gz	LZOYWSPVLBDFBS-PRSFTHDCSA-N	1	0	311.381	2.099	40	30	biogenic,in-vitro	DEEBRO
COc1cc(C=NNC(N)=[NH2+])ccc1OCc1ccc(C)cc1	ZINC000014257504	401810756	/nfs/dbraw/zinc/81/07/56/401810756.db2.gz	GQSPFAOGKDZFON-KEBDBYFISA-N	1	0	312.373	2.190	40	30		DEEBRO
COCC[N@@H+]1CCCC[C@@]12CC(=O)N(c1cccc(C#N)c1)C2	ZINC000096217284	274026129	/nfs/dbraw/zinc/02/61/29/274026129.db2.gz	FFDOLUJJLJAUJQ-SFHVURJKSA-N	1	0	313.401	2.166	40	30		DEEBRO
COc1ccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)cc1OC	ZINC000017139649	182077154	/nfs/dbraw/zinc/07/71/54/182077154.db2.gz	WPVFLUXMRUARBD-CLFYSBASSA-N	1	0	320.433	2.026	40	30		DEEBRO
O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Cl)c(Cl)c1	ZINC000007613158	401741986	/nfs/dbraw/zinc/74/19/86/401741986.db2.gz	NWOWABMVKYCKSY-UHFFFAOYSA-O	1	0	315.224	2.078	40	30		DEEBRO
CCOC(=O)C[n+]1ccc(C(=O)c2cc3ccccc3[nH]2)cc1	ZINC000001560020	401708253	/nfs/dbraw/zinc/70/82/53/401708253.db2.gz	BBSVTZKULJOEHQ-UHFFFAOYSA-O	1	0	309.345	2.250	40	30		DEEBRO
C=CCO[C@H]1CC[N@@H+](C2CCOCC2)[C@H]1Cc1cccnc1	ZINC000096200542	402068320	/nfs/dbraw/zinc/06/83/20/402068320.db2.gz	IRRJIHWZZOKQEX-ROUUACIJSA-N	1	0	302.418	2.449	40	30		DEEBRO
C[N+]1(CCC(/C=C/c2ccc([N+](=O)[O-])cc2)=N/O)CCOCC1	ZINC000104270706	224562501	/nfs/dbraw/zinc/56/25/01/224562501.db2.gz	MKMUOWGECKJGMQ-RMNJKIBCSA-O	1	0	320.369	2.305	40	30		DEEBRO
Cn1cc(C[C@H]2[C@H]([NH+](C)C)CCN2Cc2cccc(C#N)c2)cn1	ZINC000096200894	402068168	/nfs/dbraw/zinc/06/81/68/402068168.db2.gz	CNAZESVUSRYPGF-MOPGFXCFSA-N	1	0	323.444	2.039	40	30		DEEBRO
O[C@]1(C#Cc2ccccc2)CCOC[C@H]1[NH2+]Cc1ccccc1	ZINC000095951729	280448509	/nfs/dbraw/zinc/44/85/09/280448509.db2.gz	XZAFYIRZPVTLPF-WOJBJXKFSA-N	1	0	307.393	2.348	40	30		DEEBRO
CO[C@@H]1C[C@H](Sc2cccc[n+]2CC(C)=O)CC[C@@H]1OC	ZINC000005707483	181275112	/nfs/dbraw/zinc/27/51/12/181275112.db2.gz	OYUUMPVEZXSEBN-QLFBSQMISA-N	1	0	310.439	2.238	40	30		DEEBRO
C=CCc1ccccc1OC[C@H](S)C[NH+]1CCN(C)CC1	ZINC000022863964	182337770	/nfs/dbraw/zinc/33/77/70/182337770.db2.gz	KUFFWHUXAZQPLJ-MRXNPFEDSA-N	1	0	306.475	2.340	40	30		DEEBRO
S=C(N/N=C\c1ccc(Cl)cc1)N[C@H]1C[NH+]2CCC1CC2	ZINC000033705900	401891768	/nfs/dbraw/zinc/89/17/68/401891768.db2.gz	UFZSEFGPZSHKEC-DUPVFGOHSA-N	1	0	322.865	2.232	40	30		DEEBRO
C=CCN1CC[C@]2(CCC[N@@H+](Cc3csc(C)n3)C2)C1=O	ZINC000096224104	402071875	/nfs/dbraw/zinc/07/18/75/402071875.db2.gz	UGQYQNXGTYHLRS-INIZCTEOSA-N	1	0	305.447	2.452	40	30		DEEBRO
C=CC[N@@H+]1CCO[C@@H]2CN(C(=O)c3cccs3)CC[C@@H]2C1	ZINC000096249639	402074882	/nfs/dbraw/zinc/07/48/82/402074882.db2.gz	VXJDIVDJQZDKMZ-ZIAGYGMSSA-N	1	0	306.431	2.097	40	30		DEEBRO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1	ZINC000008300005	401751165	/nfs/dbraw/zinc/75/11/65/401751165.db2.gz	SIOUNIXWCYKZAO-HRCADAONSA-N	1	0	300.402	2.078	40	30	biogenic,in-vitro	DEEBRO
C=C(C)C[NH+]1CCN(Cc2ccnn2[C@H]2CCCCO2)CC1	ZINC000022916146	182340631	/nfs/dbraw/zinc/34/06/31/182340631.db2.gz	ITBXGFLQYSNCND-QGZVFWFLSA-N	1	0	304.438	2.276	40	30		DEEBRO
C=C(C)C[NH+]1CCN(Cc2ccnn2[C@@H]2CCCCO2)CC1	ZINC000022916141	182341540	/nfs/dbraw/zinc/34/15/40/182341540.db2.gz	ITBXGFLQYSNCND-KRWDZBQOSA-N	1	0	304.438	2.276	40	30		DEEBRO
C=C1C[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H](C1)[N@@H+]2C	ZINC000001855011	401711056	/nfs/dbraw/zinc/71/10/56/401711056.db2.gz	AVOJQKKMOHRDQQ-VNQPRFMTSA-N	1	0	307.415	2.492	40	30		DEEBRO
C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1OC	ZINC000096042022	402049115	/nfs/dbraw/zinc/04/91/15/402049115.db2.gz	UKUAGVQYBKPGKY-HRCADAONSA-N	1	0	304.390	2.025	40	30		DEEBRO
C=CC[NH+]1CCC2(C[C@@H](NC(=O)COC)c3ccccc32)CC1	ZINC000096079005	402057177	/nfs/dbraw/zinc/05/71/77/402057177.db2.gz	CUMFSKFEKWFTAI-QGZVFWFLSA-N	1	0	314.429	2.414	40	30		DEEBRO
C=CCNC(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1	ZINC000216894705	402289964	/nfs/dbraw/zinc/28/99/64/402289964.db2.gz	QPBGYCZEFVLQOG-UHFFFAOYSA-N	1	0	315.417	2.273	40	30		DEEBRO
CC[NH+]1CCN(c2c(N)cc(C#N)n2Cc2ccccc2C)CC1	ZINC000225869795	402325061	/nfs/dbraw/zinc/32/50/61/402325061.db2.gz	HPSCQWMDUBELQF-UHFFFAOYSA-N	1	0	323.444	2.441	40	30		DEEBRO
C[C@@H]([NH3+])C=Nc1ccc(Cc2ccc(N=CC(N)N)cc2)cc1	ZINC000245238865	534289419	/nfs/dbraw/zinc/28/94/19/534289419.db2.gz	BTNGKPJAJHCRPX-CYBMUJFWSA-N	1	0	309.417	2.273	40	30		DEEBRO
CNC(=O)[C@H]1CCC[C@]12CC[N@H+](Cc1ccc(F)c(C#N)c1)C2	ZINC000108528992	402255692	/nfs/dbraw/zinc/25/56/92/402255692.db2.gz	AELFDYHZUZDVCD-CRAIPNDOSA-N	1	0	315.392	2.436	40	30		DEEBRO
CC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1ccc(Br)cc1	ZINC000408730288	403823971	/nfs/dbraw/zinc/82/39/71/403823971.db2.gz	GUOXFWWADJMOCD-GFCCVEGCSA-N	1	0	308.179	2.481	40	30		DEEBRO
O=C1c2ccccc2C(=O)C1(Br)[n+]1ccccc1	ZINC000006222193	280331328	/nfs/dbraw/zinc/33/13/28/280331328.db2.gz	KYDWELRCHIJTJD-UHFFFAOYSA-N	1	0	303.135	2.101	40	30		DEEBRO
C=C(C)[C@@](O)(C(=O)O[C@@H]1C2CC[NH+](CC2)[C@H]1C)c1ccccc1	ZINC000005752232	181280794	/nfs/dbraw/zinc/28/07/94/181280794.db2.gz	XNYLQHTXBORYNP-FNHZYXHNSA-N	1	0	315.413	2.476	40	30		DEEBRO
C=CC[NH2+]Cc1cc2c(C)nn(-c3ccc(F)cc3)c2[nH]c1=O	ZINC000012290143	401782513	/nfs/dbraw/zinc/78/25/13/401782513.db2.gz	YIBFCKCVGBELPQ-UHFFFAOYSA-N	1	0	312.348	2.437	40	30		DEEBRO
C=CCN1C(=O)COC2(CC[NH+](Cc3ccco3)CC2)[C@H]1C	ZINC000096201538	402069015	/nfs/dbraw/zinc/06/90/15/402069015.db2.gz	UGEYXCOMAFLJPA-CQSZACIVSA-N	1	0	304.390	2.048	40	30		DEEBRO
C=CC[NH+]1CCC2(C[C@H](NC(=O)COC)c3ccccc32)CC1	ZINC000096079006	275427509	/nfs/dbraw/zinc/42/75/09/275427509.db2.gz	CUMFSKFEKWFTAI-KRWDZBQOSA-N	1	0	314.429	2.414	40	30		DEEBRO
CC(=O)Nc1ccc(CC(=[NH2+])NOC(=O)c2ccccc2)cc1	ZINC000138065713	401986342	/nfs/dbraw/zinc/98/63/42/401986342.db2.gz	XUUOWEUZCOUNHG-UHFFFAOYSA-N	1	0	311.341	2.317	40	30		DEEBRO
C=CCOC[C@]12CCCO[C@H]1CC[N@H+](CC1CCOCC1)C2	ZINC000096039703	402047996	/nfs/dbraw/zinc/04/79/96/402047996.db2.gz	NALJNCIJHIWATH-ZWKOTPCHSA-N	1	0	309.450	2.487	40	30		DEEBRO
C[NH+](C)Cc1cncc2c1CCN(C(=O)c1ccc(C#N)cc1)C2	ZINC000248155464	402584335	/nfs/dbraw/zinc/58/43/35/402584335.db2.gz	YYYOFYSAKCQQRG-UHFFFAOYSA-N	1	0	320.396	2.213	40	30		DEEBRO
C[C@H]([NH3+])C=Nc1ccc(Cc2ccc(N=CC(N)N)cc2)cc1	ZINC000245238866	225217636	/nfs/dbraw/zinc/21/76/36/225217636.db2.gz	BTNGKPJAJHCRPX-ZDUSSCGKSA-N	1	0	309.417	2.273	40	30		DEEBRO
COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@@]341	ZINC000253504788	533323195	/nfs/dbraw/zinc/32/31/95/533323195.db2.gz	LZOYWSPVLBDFBS-ATNYCFDYSA-N	1	0	311.381	2.099	40	30	biogenic,in-vitro	DEEBRO
Cc1ccc(C(=[NH2+])NOC(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000014000513	401805726	/nfs/dbraw/zinc/80/57/26/401805726.db2.gz	DRIMSEAQIRGIQD-UHFFFAOYSA-N	1	0	312.325	2.244	40	30		DEEBRO
C=CCN1CC[C@@]2(CCC[N@@H+](Cc3csc(C)n3)C2)C1=O	ZINC000096224107	402072208	/nfs/dbraw/zinc/07/22/08/402072208.db2.gz	UGQYQNXGTYHLRS-MRXNPFEDSA-N	1	0	305.447	2.452	40	30		DEEBRO
C[C@H]([NH3+])/C=N/c1ccc(Cc2ccc(/N=C/C(N)N)cc2)cc1	ZINC000068602882	402202600	/nfs/dbraw/zinc/20/26/00/402202600.db2.gz	BTNGKPJAJHCRPX-GXRHHJRWSA-N	1	0	309.417	2.273	40	30		DEEBRO
Cc1nc(NC(=[NH2+])Nc2ccc(C(C)C)cc2)[nH]c(=O)c1CC#N	ZINC000020503615	182225259	/nfs/dbraw/zinc/22/52/59/182225259.db2.gz	LZTPGNFLFREVCK-UHFFFAOYSA-N	1	0	324.388	2.326	40	30		DEEBRO
CCO[C@H]1C[C@@H](NC(NCc2noc(C)n2)=[NH+]C)C1(CC)CC	ZINC000096484216	402094715	/nfs/dbraw/zinc/09/47/15/402094715.db2.gz	RQZSUSSSCZRLOI-OLZOCXBDSA-N	1	0	323.441	2.027	40	30		DEEBRO
C=CCOC[C@@]12CCCO[C@@H]1CC[N@H+](CC1CCOCC1)C2	ZINC000096039700	402048031	/nfs/dbraw/zinc/04/80/31/402048031.db2.gz	NALJNCIJHIWATH-MSOLQXFVSA-N	1	0	309.450	2.487	40	30		DEEBRO
N#Cc1cccc(N[C@H]2CO[C@]3(CC[N@H+](Cc4ccoc4)C3)C2)n1	ZINC000096047656	402050842	/nfs/dbraw/zinc/05/08/42/402050842.db2.gz	JXBJOFBJROCECP-SJLPKXTDSA-N	1	0	324.384	2.392	40	30		DEEBRO
C=CCN1CC2(CC[NH+](Cc3cccc(F)c3)CC2)OCC1=O	ZINC000248151229	402584026	/nfs/dbraw/zinc/58/40/26/402584026.db2.gz	HBMNJLNPINMEKR-UHFFFAOYSA-N	1	0	318.392	2.205	40	30		DEEBRO
N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@@H+](C4CCC4)C[C@@H]23)nc1	ZINC000306141651	231090976	/nfs/dbraw/zinc/09/09/76/231090976.db2.gz	WCWQZVSUXNOVJD-XIRDDKMYSA-N	1	0	313.401	2.221	40	30		DEEBRO
C=CC[N@@H+]1CCO[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]2C1	ZINC000096249644	402074877	/nfs/dbraw/zinc/07/48/77/402074877.db2.gz	SUMLBXKWSISEQL-HZPDHXFCSA-N	1	0	320.458	2.026	40	30		DEEBRO
COc1ccc(N2CC[NH+]([C@@H]3/C(=N/O)[C@H]4CC[C@@H]3C4)CC2)cc1	ZINC000005611620	274113235	/nfs/dbraw/zinc/11/32/35/274113235.db2.gz	LSILZUUQZURFKO-OQNLMMDXSA-N	1	0	315.417	2.446	40	30		DEEBRO
N#Cc1cccc(C[N@@H+]2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)c1	ZINC000108533704	402256278	/nfs/dbraw/zinc/25/62/78/402256278.db2.gz	NWLHDHWJZXYHSV-OALUTQOASA-N	1	0	311.429	2.243	40	30		DEEBRO
C#CCOc1ccc(CN2C[C@H]3CCC[N@@H+]3C[C@@H]2C)cc1OC	ZINC000019575746	182130902	/nfs/dbraw/zinc/13/09/02/182130902.db2.gz	HVVRVTPSJPCGEC-DOTOQJQBSA-N	1	0	314.429	2.376	40	30		DEEBRO
N#Cc1ccc([N+](=O)[O-])c(C[NH2+][C@@H](CO)Cc2ccccc2)c1	ZINC000034052385	401892722	/nfs/dbraw/zinc/89/27/22/401892722.db2.gz	IAOWEKCITRAWNK-MRXNPFEDSA-N	1	0	311.341	2.160	40	30		DEEBRO
O=C(NO)c1cn(-c2c3ccccc3[nH+]c3ccccc32)nn1	ZINC000218798074	402296583	/nfs/dbraw/zinc/29/65/83/402296583.db2.gz	BKCHIYDMTMWHDA-UHFFFAOYSA-N	1	0	305.297	2.088	40	30		DEEBRO
CCN1OC2(CC1=O)CC[NH+](Cc1ccc(C)c(C#N)c1)CC2	ZINC001549162145	1073047086	/nfs/dbraw/zinc/04/70/86/1073047086.db2.gz	OLUHVMVMSSCKGT-UHFFFAOYSA-N	1	0	313.401	2.385	40	30		DEEBRO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1	ZINC000008300024	539327840	/nfs/dbraw/zinc/32/78/40/539327840.db2.gz	PXAZQVMTQBEHMO-YESZJQIVSA-N	1	0	320.458	2.002	40	30	biogenic,in-vitro	DEEBRO
CCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1	ZINC000004129523	181077115	/nfs/dbraw/zinc/07/71/15/181077115.db2.gz	OYTPWRCGKXGOBJ-UHFFFAOYSA-O	1	0	300.382	2.078	40	30		DEEBRO
N#Cc1ccc(O[C@H]2Cn3cccc3C[N@H+](CC3CC3)C2)nc1	ZINC000247712039	402575107	/nfs/dbraw/zinc/57/51/07/402575107.db2.gz	KIWLLJGAMYUFKR-QGZVFWFLSA-N	1	0	308.385	2.428	40	30		DEEBRO
C=C(C)[C@@](O)(C(=O)O[C@@H]1C2CC[NH+](CC2)[C@@H]1C)c1ccccc1	ZINC000005736022	181278341	/nfs/dbraw/zinc/27/83/41/181278341.db2.gz	XNYLQHTXBORYNP-LJHODMEESA-N	1	0	315.413	2.476	40	30		DEEBRO
COc1ccc(/C=C/C(=O)C(C)(CN(C)C)C[NH+](C)C)cc1	ZINC000001607768	401709321	/nfs/dbraw/zinc/70/93/21/401709321.db2.gz	FEALWMXWIXJUGQ-FMIVXFBMSA-N	1	0	304.434	2.407	40	30		DEEBRO
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1	ZINC000008254505	401750327	/nfs/dbraw/zinc/75/03/27/401750327.db2.gz	JDDHXHHNNSSJER-QILLFSRXSA-N	1	0	313.445	2.379	40	30	biogenic,in-vitro	DEEBRO
C=CCN1C(=O)COC2(CC[NH+](Cc3ccco3)CC2)[C@@H]1C	ZINC000096201539	402068838	/nfs/dbraw/zinc/06/88/38/402068838.db2.gz	UGEYXCOMAFLJPA-AWEZNQCLSA-N	1	0	304.390	2.048	40	30		DEEBRO
CC#C[C@](O)(C(=O)O[C@H]1C2CC[NH+](CC2)[C@H]1CC)C1CCCC1	ZINC000005046397	181196300	/nfs/dbraw/zinc/19/63/00/181196300.db2.gz	ODQRBIGXTBQBIM-JENIJYKNSA-N	1	0	319.445	2.347	40	30		DEEBRO
CC12CN3CC(C[N@H+](C1)CC3)/C2=N/N=C/c1ccc(Cl)cc1	ZINC000101514283	355709380	/nfs/dbraw/zinc/70/93/80/355709380.db2.gz	FNCVLORTOQACTM-RJMDHLSRSA-N	1	0	316.836	2.382	40	30		DEEBRO
C#CCOc1ccc(CN2C[C@@H]3CCC[N@@H+]3C[C@H]2C)cc1OC	ZINC000019575096	182131127	/nfs/dbraw/zinc/13/11/27/182131127.db2.gz	HVVRVTPSJPCGEC-WBVHZDCISA-N	1	0	314.429	2.376	40	30		DEEBRO
N#Cc1cccc(N[C@@H]2CO[C@@]3(CC[N@H+](Cc4ccoc4)C3)C2)n1	ZINC000096047659	402050650	/nfs/dbraw/zinc/05/06/50/402050650.db2.gz	JXBJOFBJROCECP-WMZOPIPTSA-N	1	0	324.384	2.392	40	30		DEEBRO
C[C@H]([NH3+])/C=N/c1ccc(Cc2ccc(/N=C\C(N)N)cc2)cc1	ZINC000100644021	402142217	/nfs/dbraw/zinc/14/22/17/402142217.db2.gz	BTNGKPJAJHCRPX-QABGZJCGSA-N	1	0	309.417	2.273	40	30		DEEBRO
CCC[C@]1(C)C(=O)NCC[N@H+]1CCCC1(C#N)CCOCC1	ZINC000330405843	404651222	/nfs/dbraw/zinc/65/12/22/404651222.db2.gz	WKMYBVNTPPKDOS-MRXNPFEDSA-N	1	0	307.438	2.078	40	30		DEEBRO
C=CC[NH+]1CCC(OC(=O)[C@](O)(C#CC)C2CCCC2)CC1	ZINC000005601268	401730121	/nfs/dbraw/zinc/73/01/21/401730121.db2.gz	KFAKSXHFDZBAHZ-SFHVURJKSA-N	1	0	305.418	2.125	40	30		DEEBRO
N#Cc1ccc(N2CC3(C2)CC[N@H+](Cc2cccnc2)C3)nc1	ZINC000096202497	402068877	/nfs/dbraw/zinc/06/88/77/402068877.db2.gz	MPDFXDUEQJZASF-UHFFFAOYSA-N	1	0	305.385	2.061	40	30		DEEBRO
Cc1cccc(Cn2c(C#N)cc(N)c2N2CC[NH+](C)CC2)c1	ZINC000225869235	402324848	/nfs/dbraw/zinc/32/48/48/402324848.db2.gz	DZCOWNBYTLKYQG-UHFFFAOYSA-N	1	0	309.417	2.051	40	30		DEEBRO
C=CCOC(=O)c1cc(NC)ccc1N1CC[NH+](CC)CC1	ZINC000226278174	402326644	/nfs/dbraw/zinc/32/66/44/402326644.db2.gz	IOHLOEPBBGZWFA-UHFFFAOYSA-N	1	0	303.406	2.213	40	30		DEEBRO
CC(C[n+]1ccccc1)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000005734375	181278879	/nfs/dbraw/zinc/27/88/79/181278879.db2.gz	TYYOACYPDNQURX-RVDMUPIBSA-N	1	0	316.297	2.279	40	30		DEEBRO
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2	ZINC000004312173	401726319	/nfs/dbraw/zinc/72/63/19/401726319.db2.gz	ZJMONDWELKSROR-YESZJQIVSA-N	1	0	309.474	2.136	40	30		DEEBRO
C[N@@H+]1C[C@H](C[C@@H](C#N)C(N)=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000005700017	401729960	/nfs/dbraw/zinc/72/99/60/401729960.db2.gz	LVMVXZOPCAMYHC-DJZPMSPPSA-N	1	0	322.412	2.143	40	30	in-man	DEEBRO
C=CCN1CCC2(CC[NH+](Cc3c(C)noc3C)CC2)C1=O	ZINC000096046817	402050558	/nfs/dbraw/zinc/05/05/58/402050558.db2.gz	PXFNWKNCFGPLKS-UHFFFAOYSA-N	1	0	303.406	2.292	40	30		DEEBRO
CCO[C@H]1C[C@H](NC(NCc2noc(C)n2)=[NH+]C)C1(CC)CC	ZINC000096484218	402094710	/nfs/dbraw/zinc/09/47/10/402094710.db2.gz	RQZSUSSSCZRLOI-STQMWFEESA-N	1	0	323.441	2.027	40	30		DEEBRO
C[N+]1(CCC(/C=C\c2ccc([N+](=O)[O-])cc2)=N/O)CCOCC1	ZINC000008652748	401754553	/nfs/dbraw/zinc/75/45/53/401754553.db2.gz	MKMUOWGECKJGMQ-ZIJYIFIKSA-O	1	0	320.369	2.305	40	30		DEEBRO
C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1ccccc1)C2	ZINC000096214801	402070325	/nfs/dbraw/zinc/07/03/25/402070325.db2.gz	DNGAEBYMUMXAPF-QGZVFWFLSA-N	1	0	320.458	2.492	40	30		DEEBRO
CO[C@@H]1CC[C@H](Sc2cccc[n+]2CC(C)=O)C[C@H]1OC	ZINC000005707486	181275203	/nfs/dbraw/zinc/27/52/03/181275203.db2.gz	OYUUMPVEZXSEBN-RRFJBIMHSA-N	1	0	310.439	2.238	40	30		DEEBRO
C=C(C)[C@@](O)(C(=O)O[C@H]1C2CC[NH+](CC2)[C@H]1C)c1ccccc1	ZINC000005752308	181280788	/nfs/dbraw/zinc/28/07/88/181280788.db2.gz	XNYLQHTXBORYNP-YJLNNSPDSA-N	1	0	315.413	2.476	40	30		DEEBRO
C=CCN1CC2(CC[NH+](Cc3ccsc3)CC2)OCC1=O	ZINC000096062137	193514208	/nfs/dbraw/zinc/51/42/08/193514208.db2.gz	LVWWGXWZNLDKMM-UHFFFAOYSA-N	1	0	306.431	2.128	40	30		DEEBRO
C=CCOC[C@@H]1CCC[C@@]12C[N@H+](CC1CCOCC1)CCO2	ZINC000096051894	402051599	/nfs/dbraw/zinc/05/15/99/402051599.db2.gz	RRGDWBQGYITTKG-ZWKOTPCHSA-N	1	0	309.450	2.487	40	30		DEEBRO
C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)NC1CCCCC1	ZINC000008300638	780563847	/nfs/dbraw/zinc/56/38/47/780563847.db2.gz	CQSNDNVLSBWPGS-OFQRWUPVSA-N	1	0	305.491	2.127	40	30	biogenic,in-vitro	DEEBRO
CCn1c(C#N)cc(N)c1N1CC[NH+](Cc2ccccc2)CC1	ZINC000225871766	201757376	/nfs/dbraw/zinc/75/73/76/201757376.db2.gz	YXSVSGMBKOPNIR-UHFFFAOYSA-N	1	0	309.417	2.284	40	30		DEEBRO
CC#C[C@](O)(C(=O)O[C@@H]1C2CC[NH+](CC2)[C@@H]1CC)C1CCCC1	ZINC000005046393	181195799	/nfs/dbraw/zinc/19/57/99/181195799.db2.gz	ODQRBIGXTBQBIM-ZHALLVOQSA-N	1	0	319.445	2.347	40	30		DEEBRO
COc1ccc(C(=O)ONC(=[NH2+])Cc2ccccc2)cc1OC	ZINC000078500665	401853994	/nfs/dbraw/zinc/85/39/94/401853994.db2.gz	BEGSQCJGYNZEAD-UHFFFAOYSA-N	1	0	314.341	2.376	40	30		DEEBRO
C[N+]1(CCC(/C=C\c2ccc([N+](=O)[O-])cc2)=N\O)CCOCC1	ZINC000031795391	401874045	/nfs/dbraw/zinc/87/40/45/401874045.db2.gz	MKMUOWGECKJGMQ-SZADRMHTSA-O	1	0	320.369	2.305	40	30		DEEBRO
N#Cc1ccc(OC[C@@H]2Cn3cncc3C[N@@H+](C3CCC3)C2)nc1	ZINC000096207668	402069560	/nfs/dbraw/zinc/06/95/60/402069560.db2.gz	KIDJSLWZUVWBSM-HNNXBMFYSA-N	1	0	323.400	2.213	40	30		DEEBRO
N#Cc1ccc(OC[C@H]2Cn3cncc3C[N@H+](CC3CC3)C2)nc1	ZINC000096209168	402070226	/nfs/dbraw/zinc/07/02/26/402070226.db2.gz	RLLNHWCOVGLYMV-MRXNPFEDSA-N	1	0	323.400	2.071	40	30		DEEBRO
C=CCO[C@H]1C[C@@H]2CN(Cc3ccc(OC)cc3)CC[N@@H+]2C1	ZINC000247900050	402577920	/nfs/dbraw/zinc/57/79/20/402577920.db2.gz	QHPFONJOGNFYON-AEFFLSMTSA-N	1	0	302.418	2.156	40	30		DEEBRO
N#Cc1cccc(CN2C[C@@H]3COC[C@@H]([NH+]4CCCC4)[C@@H]3C2)c1	ZINC000306137925	534807481	/nfs/dbraw/zinc/80/74/81/534807481.db2.gz	RKEBFCYZHAHMOT-GUDVDZBRSA-N	1	0	311.429	2.101	40	30		DEEBRO
C=C[C@]12C[N@@H+](C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@@]1(c4ccccc4NC1=O)[C@@H]32	ZINC000000033878	401687432	/nfs/dbraw/zinc/68/74/32/401687432.db2.gz	NFYYATWFXNPTRM-QJICHLCESA-N	1	0	322.408	2.028	40	30	in-vitro	DEEBRO
N#Cc1cccc(N[C@H]2CO[C@]3(C2)CCC[N@H+](CC2CC2)C3)n1	ZINC000096048326	402050668	/nfs/dbraw/zinc/05/06/68/402050668.db2.gz	UIPBQCKBNYAUGN-AEFFLSMTSA-N	1	0	312.417	2.399	40	30		DEEBRO
Cn1ccnc1C[NH+]1CCC2(CN(CC#N)c3ccccc32)CC1	ZINC000096078848	402057107	/nfs/dbraw/zinc/05/71/07/402057107.db2.gz	IZYACFBELCTRFB-UHFFFAOYSA-N	1	0	321.428	2.297	40	30		DEEBRO
COc1ccc(N2CC[NH+]([C@H]3/C(=N/O)[C@H]4CC[C@@H]3C4)CC2)cc1	ZINC000005611611	286325567	/nfs/dbraw/zinc/32/55/67/286325567.db2.gz	LSILZUUQZURFKO-BDLOCMFFSA-N	1	0	315.417	2.446	40	30		DEEBRO
C=C1C[C@@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H](C1)[N@@H+]2C	ZINC000006003146	401730738	/nfs/dbraw/zinc/73/07/38/401730738.db2.gz	AVOJQKKMOHRDQQ-KBMXLJTQSA-N	1	0	307.415	2.492	40	30		DEEBRO
C[NH+](C)[C@@H]1CS(=O)(=O)OC2=C1CCSc1ccccc12	ZINC000031795687	401873979	/nfs/dbraw/zinc/87/39/79/401873979.db2.gz	RWOPCQQOEIINQW-GFCCVEGCSA-N	1	0	311.428	2.184	40	30		DEEBRO
CN(C)CC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	ZINC000002280784	289185478	/nfs/dbraw/zinc/18/54/78/289185478.db2.gz	BVKFXPKXEGSBAJ-RLFYNMQTSA-N	1	0	311.490	2.382	40	30		DEEBRO
C=CCN1CCN(C)C2(CC[NH+](Cc3ccsc3)CC2)C1=O	ZINC000096050056	402051477	/nfs/dbraw/zinc/05/14/77/402051477.db2.gz	YJDGPKABHWAEPQ-UHFFFAOYSA-N	1	0	319.474	2.043	40	30		DEEBRO
C=CC[N@H+]1CCOC[C@@]2(CN(Cc3ccc(C)s3)CCO2)C1	ZINC000096229405	402072825	/nfs/dbraw/zinc/07/28/25/402072825.db2.gz	OZTLEZGEHIAXMZ-KRWDZBQOSA-N	1	0	322.474	2.146	40	30		DEEBRO
CNC(=O)[C@@H]1CCC[C@]12CC[N@H+](Cc1ccc(F)c(C#N)c1)C2	ZINC000108528988	402255971	/nfs/dbraw/zinc/25/59/71/402255971.db2.gz	AELFDYHZUZDVCD-MAUKXSAKSA-N	1	0	315.392	2.436	40	30		DEEBRO
CNC(=O)[C@H]1CCC[C@@]12CC[N@H+](Cc1ccc(F)c(C#N)c1)C2	ZINC000108529000	402256635	/nfs/dbraw/zinc/25/66/35/402256635.db2.gz	AELFDYHZUZDVCD-QAPCUYQASA-N	1	0	315.392	2.436	40	30		DEEBRO
Cc1ccccc1Cn1c(C#N)cc(N)c1N1CC[NH+](C)CC1	ZINC000225869216	402325085	/nfs/dbraw/zinc/32/50/85/402325085.db2.gz	GRPXOEPQBPTZMC-UHFFFAOYSA-N	1	0	309.417	2.051	40	30		DEEBRO
[NH2+]=C(NCc1ccncc1)NN=Cc1ccnc2ccccc12	ZINC000001609410	526829095	/nfs/dbraw/zinc/82/90/95/526829095.db2.gz	JISCQQXAOZYKAZ-WSDLNYQXSA-N	1	0	304.357	2.278	40	30		DEEBRO
COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@@]341	ZINC000253504792	533323469	/nfs/dbraw/zinc/32/34/69/533323469.db2.gz	LZOYWSPVLBDFBS-BLDHALOPSA-N	1	0	311.381	2.099	40	30	biogenic,in-vitro	DEEBRO
CC#C[C@@](O)(C(=O)OC1C[C@H]2CC[C@@H](C1)[N@H+]2C)C1CCCC1	ZINC000001641763	401709312	/nfs/dbraw/zinc/70/93/12/401709312.db2.gz	HGUNQPJVAVUBKB-ONYGOOLBSA-N	1	0	305.418	2.099	40	30		DEEBRO
C=CC[N@@H+]1CC[C@@H]2OCCC[C@@]2(COCC2CCOCC2)C1	ZINC000107771430	402240650	/nfs/dbraw/zinc/24/06/50/402240650.db2.gz	DQLFWGAHPGMRJM-ROUUACIJSA-N	1	0	309.450	2.487	40	30		DEEBRO
CN(C)CC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	ZINC000002280786	282114860	/nfs/dbraw/zinc/11/48/60/282114860.db2.gz	BVKFXPKXEGSBAJ-HDMKZQKVSA-N	1	0	311.490	2.382	40	30		DEEBRO
C=C(C)[C@@](O)(C(=O)O[C@H]1C2CC[NH+](CC2)[C@@H]1C)c1ccccc1	ZINC000005736094	181278323	/nfs/dbraw/zinc/27/83/23/181278323.db2.gz	XNYLQHTXBORYNP-BJZITVGISA-N	1	0	315.413	2.476	40	30		DEEBRO
O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Cl)cc1Cl	ZINC000007613233	401741981	/nfs/dbraw/zinc/74/19/81/401741981.db2.gz	YQJCOGXOBXCSLN-UHFFFAOYSA-O	1	0	315.224	2.078	40	30		DEEBRO
CC(C)(C#N)c1ccccc1C[N@H+](CCO)C1CCOCC1	ZINC000275588783	403107844	/nfs/dbraw/zinc/10/78/44/403107844.db2.gz	QKQAENDAWFCVNP-UHFFFAOYSA-N	1	0	302.418	2.461	40	30		DEEBRO
N#Cc1ccc(N2C[C@@H]3C[N@@H+](CCN4CCCC4)CC[C@@H]3C2)cc1	ZINC000096246189	283172135	/nfs/dbraw/zinc/17/21/35/283172135.db2.gz	CNFGKMCRBKRVTE-MOPGFXCFSA-N	1	0	324.472	2.412	40	30		DEEBRO
COc1cccc2cc(C(=O)C[n+]3cccc(C)c3)c(=O)oc21	ZINC000006216664	181320282	/nfs/dbraw/zinc/32/02/82/181320282.db2.gz	UOSFMCOKRVWQJU-UHFFFAOYSA-N	1	0	310.329	2.280	40	30		DEEBRO
CC[N+](CC)(CC)CC(=O)NCc1ccc(NC(C)=O)cc1	ZINC000005003994	401728350	/nfs/dbraw/zinc/72/83/50/401728350.db2.gz	VWQRICFSXRGEFV-UHFFFAOYSA-O	1	0	306.430	2.138	40	30		DEEBRO
C=CCN1C(=O)COC2(CC[NH+](Cc3ccoc3)CC2)[C@H]1C	ZINC000096062232	402055296	/nfs/dbraw/zinc/05/52/96/402055296.db2.gz	LZVBJHZXCGDFSX-CQSZACIVSA-N	1	0	304.390	2.048	40	30		DEEBRO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(OC)cc1	ZINC000096184345	402065132	/nfs/dbraw/zinc/06/51/32/402065132.db2.gz	WMOFCZIHWWDKOM-DLBZAZTESA-N	1	0	300.402	2.099	40	30		DEEBRO
N#[N+]N=C1C=CC=CC1=S=S=C1C=CC=CC1=NN=N	ZINC000521839774	333218886	/nfs/dbraw/zinc/21/88/86/333218886.db2.gz	YGDSNGVLUQEBDV-UHFFFAOYSA-N	1	0	301.380	2.259	40	30		DEEBRO
COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@@]341	ZINC000253504854	533324359	/nfs/dbraw/zinc/32/43/59/533324359.db2.gz	LZOYWSPVLBDFBS-YJZQOORCSA-N	1	0	311.381	2.099	40	30	biogenic,in-vitro	DEEBRO
Cc1c2c3ccccc3[nH]c2c2c([n+]1N)CC(C)(C)C/C2=N\N	ZINC000013511829	401800603	/nfs/dbraw/zinc/80/06/03/401800603.db2.gz	SLEOZRWCPAUYMB-LPYMAVHISA-O	1	0	308.409	2.266	40	30		DEEBRO
C=CCN1CC2(CC[NH+](Cc3ccc(C)s3)CC2)OCC1=O	ZINC000096201367	402069022	/nfs/dbraw/zinc/06/90/22/402069022.db2.gz	OISDATXHKOUOFD-UHFFFAOYSA-N	1	0	320.458	2.436	40	30		DEEBRO
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCN(c2ccc(O)cc2)CC1	ZINC000100964802	402143308	/nfs/dbraw/zinc/14/33/08/402143308.db2.gz	YQVVRRCDYXUSPE-SKSCUHEQSA-N	1	0	301.390	2.143	40	30		DEEBRO
CNC(=O)[C@@H]1CCC[C@@]12CC[N@H+](Cc1ccc(F)c(C#N)c1)C2	ZINC000108528996	402255783	/nfs/dbraw/zinc/25/57/83/402255783.db2.gz	AELFDYHZUZDVCD-YJBOKZPZSA-N	1	0	315.392	2.436	40	30		DEEBRO
C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(F)cc1	ZINC000008300641	683840711	/nfs/dbraw/zinc/84/07/11/683840711.db2.gz	FCJQAGZCULMHPP-HEHGZKQESA-N	1	0	317.433	2.456	40	30	biogenic,in-vitro	DEEBRO
C=CCN1CC[C@]2(C[N@@H+](Cc3cccc(C#N)c3)C[C@H]2C)C1=O	ZINC000096201675	402069088	/nfs/dbraw/zinc/06/90/88/402069088.db2.gz	FCRZAADXBXMZIN-DNVCBOLYSA-N	1	0	309.413	2.415	40	30		DEEBRO
CN(C)C(=O)[C@H](Cc1ccccc1)[NH2+]Cc1ccc(C#N)cc1	ZINC000067122845	402152740	/nfs/dbraw/zinc/15/27/40/402152740.db2.gz	AIVBUAFBFOBSFF-SFHVURJKSA-N	1	0	307.397	2.347	40	30		DEEBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(N)=O)c1	ZINC000004714716	181141215	/nfs/dbraw/zinc/14/12/15/181141215.db2.gz	OYBMWAADGKMVPE-NUEKZKHPSA-O	1	0	319.425	2.077	40	30		DEEBRO
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1	ZINC000008300017	401751469	/nfs/dbraw/zinc/75/14/69/401751469.db2.gz	ZSBKIZWXTFUJDZ-HRCADAONSA-N	1	0	320.458	2.170	40	30	biogenic,in-vitro	DEEBRO
C=CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1cnn(C)c1)[C@H]2CC	ZINC000096038514	402048242	/nfs/dbraw/zinc/04/82/42/402048242.db2.gz	VYBRSCNDPPEYLC-WMZOPIPTSA-N	1	0	316.449	2.342	40	30		DEEBRO
CC(C)[N@H+]1Cc2cncn2C[C@H](COc2ccc(C#N)cn2)C1	ZINC000096208950	402069897	/nfs/dbraw/zinc/06/98/97/402069897.db2.gz	OPOBXRNEWXNLNC-OAHLLOKOSA-N	1	0	311.389	2.069	40	30		DEEBRO
CCCCCCCCNC(=O)CSc1nc(N)cc(N)[nH+]1	ZINC000100968502	402143304	/nfs/dbraw/zinc/14/33/04/402143304.db2.gz	GGSMIWHTBUDOQX-UHFFFAOYSA-N	1	0	311.455	2.210	40	30		DEEBRO
CN1CCC([N@@H+]2CC[C@H](c3nc4cc(C#N)ccc4[nH]3)C2)CC1	ZINC000035446857	277029012	/nfs/dbraw/zinc/02/90/12/277029012.db2.gz	RMULRAIVMHBLCJ-AWEZNQCLSA-N	1	0	309.417	2.318	40	30	biogenic,in-vitro	DEEBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2	ZINC000004312171	277950098	/nfs/dbraw/zinc/95/00/98/277950098.db2.gz	ZJMONDWELKSROR-GVDBMIGSSA-N	1	0	309.474	2.136	40	30		DEEBRO
C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)NCC1CCCCC1	ZINC000008300657	560108059	/nfs/dbraw/zinc/10/80/59/560108059.db2.gz	UGZFSWKCFYLINV-YESZJQIVSA-N	1	0	319.518	2.374	40	30	biogenic,in-vitro	DEEBRO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2	ZINC000008300004	354011538	/nfs/dbraw/zinc/01/15/38/354011538.db2.gz	MKCOZKYJAIMPQN-KCQAQPDRSA-N	1	0	314.385	2.042	40	30	biogenic,in-vitro	DEEBRO
C#CCOc1ccc(CN2C[C@@H]3CCC[N@@H+]3C[C@@H]2C)cc1OC	ZINC000019575744	182131074	/nfs/dbraw/zinc/13/10/74/182131074.db2.gz	HVVRVTPSJPCGEC-RDJZCZTQSA-N	1	0	314.429	2.376	40	30		DEEBRO
C[N@@H+]1CCCSCCSCCCN(CCC#N)CC1	ZINC000068604431	402202652	/nfs/dbraw/zinc/20/26/52/402202652.db2.gz	WOWABSUZFYHFEO-UHFFFAOYSA-N	1	0	301.525	2.394	40	30		DEEBRO
C=CCO[C@H]1C[C@H]2CN(Cc3ccc(OC)cc3)CC[N@@H+]2C1	ZINC000107746611	402240261	/nfs/dbraw/zinc/24/02/61/402240261.db2.gz	QHPFONJOGNFYON-WMZOPIPTSA-N	1	0	302.418	2.156	40	30		DEEBRO
C=CCn1c(C#N)cc(N)c1N1CC[NH+](Cc2ccccc2)CC1	ZINC000225871967	402325022	/nfs/dbraw/zinc/32/50/22/402325022.db2.gz	FEZSDMAIXXESSI-UHFFFAOYSA-N	1	0	321.428	2.450	40	30		DEEBRO
Cc1nc(N)[nH]c(=O)c1CCC[NH+]=Cc1ccc([N+](=O)[O-])cc1	ZINC000104169724	402199355	/nfs/dbraw/zinc/19/93/55/402199355.db2.gz	UOVUOHYVOJFUED-MFOYZWKCSA-N	1	0	315.333	2.033	40	30		DEEBRO
N#Cc1cccc(N[C@H]2CO[C@@]3(C2)CCC[N@H+](CC2CC2)C3)n1	ZINC000096048324	402051149	/nfs/dbraw/zinc/05/11/49/402051149.db2.gz	UIPBQCKBNYAUGN-SJLPKXTDSA-N	1	0	312.417	2.399	40	30		DEEBRO
C=CCO[C@@H]1C[C@@H]2CN(Cc3ccc(OC)cc3)CC[N@@H+]2C1	ZINC000096054977	402052448	/nfs/dbraw/zinc/05/24/48/402052448.db2.gz	QHPFONJOGNFYON-SJLPKXTDSA-N	1	0	302.418	2.156	40	30		DEEBRO
C=CCN1C(=O)COC2(CC[NH+](Cc3ccc(C)o3)CC2)[C@@H]1C	ZINC000096062240	402055597	/nfs/dbraw/zinc/05/55/97/402055597.db2.gz	QWRNPPXKKLHUHQ-HNNXBMFYSA-N	1	0	318.417	2.356	40	30		DEEBRO
N#Cc1cccc(CN2CCn3cc(C[NH+]4CCCC4)nc3C2)c1	ZINC000096197218	402067528	/nfs/dbraw/zinc/06/75/28/402067528.db2.gz	VICDXVUGPNVALL-UHFFFAOYSA-N	1	0	321.428	2.366	40	30		DEEBRO
C=CC[N@@H+]1CC[C@H]2OCCC[C@@]2(COCC2CCOCC2)C1	ZINC000107771426	402240384	/nfs/dbraw/zinc/24/03/84/402240384.db2.gz	DQLFWGAHPGMRJM-MSOLQXFVSA-N	1	0	309.450	2.487	40	30		DEEBRO
C=CCN1CC2(CC[NH+](Cc3cccs3)CC2)OCC1=O	ZINC000096201362	193577920	/nfs/dbraw/zinc/57/79/20/193577920.db2.gz	PTTBWHNHFDADHU-UHFFFAOYSA-N	1	0	306.431	2.128	40	30		DEEBRO
C=CC[N@@H+]1CCO[C@@H]2CN(C(=O)c3cc(C)oc3C)CC[C@@H]2C1	ZINC000096249640	402074865	/nfs/dbraw/zinc/07/48/65/402074865.db2.gz	UPAUYTSNABAJSR-NVXWUHKLSA-N	1	0	318.417	2.245	40	30		DEEBRO
CC[NH+](CC)[C@H]1CCN(C(=O)NCc2ccc(C#N)cc2)C1	ZINC000175156887	402783964	/nfs/dbraw/zinc/78/39/64/402783964.db2.gz	MOWRGDZJEGBVNC-INIZCTEOSA-N	1	0	300.406	2.184	40	30		DEEBRO
C=CCc1c(C)nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c1=O	ZINC000013611857	401801746	/nfs/dbraw/zinc/80/17/46/401801746.db2.gz	PTGULXGDTDHGTM-UHFFFAOYSA-N	1	0	324.428	2.129	40	30		DEEBRO
C=CC[N@@H+]1CC[C@@H]2OC[C@H](C(=O)NCc3cccs3)C[C@@H]2C1	ZINC000096042666	402049693	/nfs/dbraw/zinc/04/96/93/402049693.db2.gz	AQUPXUVFRYPVQD-FMKPAKJESA-N	1	0	320.458	2.277	40	30		DEEBRO
[NH2+]=C(NCc1ccncc1)NN=Cc1ccnc2ccccc12	ZINC000008652618	526829120	/nfs/dbraw/zinc/82/91/20/526829120.db2.gz	JISCQQXAOZYKAZ-UUYOSTAYSA-N	1	0	304.357	2.278	40	30		DEEBRO