smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOc1ccc(CNCC[NH2+]CCO)cc1OC	ZINC000022075890	388797285	/nfs/dbraw/zinc/79/72/85/388797285.db2.gz	OQGATXADRXQHJY-UHFFFAOYSA-N	1	0	280.368	0.932	40	30		CCEBRO
NC(=O)c1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000001688243	169742496	/nfs/dbraw/zinc/74/24/96/169742496.db2.gz	UMCZGUQJSIUZEK-UHFFFAOYSA-O	1	0	286.267	0.864	40	30		CCEBRO
CC[NH+](CC)CCNc1c(C)nc(C#N)c(N)[n+]1[O-]	ZINC000001558895	347955762	/nfs/dbraw/zinc/95/57/62/347955762.db2.gz	KCALYBWIMHKROZ-UHFFFAOYSA-N	1	0	264.333	0.231	40	30		CCEBRO
Cn1ccnc1Cn1c(C#N)cc(N)c1N1CC[NH+](C)CC1	ZINC000225869173	352016442	/nfs/dbraw/zinc/01/64/42/352016442.db2.gz	PPVVTHMZUNDINO-UHFFFAOYSA-N	1	0	299.382	0.476	40	30		CCEBRO
C#CC[N+](C)(C)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O	ZINC000003903551	388758357	/nfs/dbraw/zinc/75/83/57/388758357.db2.gz	IWQLBSMNKBJWPA-CRWXNKLISA-N	1	0	273.356	0.503	40	30		CCEBRO
O=[N+]([O-])c1ccc(C[S+](CCO)CCO)cc1	ZINC000005569706	170114560	/nfs/dbraw/zinc/11/45/60/170114560.db2.gz	MONSJAQWWRZWGY-UHFFFAOYSA-N	1	0	258.319	0.698	40	30		CCEBRO
Nc1nonc1NC(=O)CSC(=[NH2+])Nc1ccccc1	ZINC000005660546	170124916	/nfs/dbraw/zinc/12/49/16/170124916.db2.gz	URWMXZMYBRVYDL-UHFFFAOYSA-N	1	0	292.324	0.970	40	30		CCEBRO
CSC(N=CN1CCOCC1)=[N+]1CCOCC1	ZINC000016248584	277504783	/nfs/dbraw/zinc/50/47/83/277504783.db2.gz	MLKAGJFIDGKKGU-UHFFFAOYSA-N	1	0	258.367	0.109	40	30		CCEBRO
O=C(C[n+]1ccccc1)N[C@H](O)C(Cl)(Cl)Cl	ZINC000006567675	230369822	/nfs/dbraw/zinc/36/98/22/230369822.db2.gz	MJLURXPLXRRWRU-MRVPVSSYSA-O	1	0	284.550	0.779	40	30		CCEBRO
C[N+]1(CC(=O)c2ccc(O)c(O)c2)CCOCC1	ZINC000001689514	347960743	/nfs/dbraw/zinc/96/07/43/347960743.db2.gz	MUHQPDBKDZYKFP-UHFFFAOYSA-O	1	0	252.290	0.757	40	30		CCEBRO
CNC(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1	ZINC000001727011	347961831	/nfs/dbraw/zinc/96/18/31/347961831.db2.gz	QPSGZMSIKCGTMD-UHFFFAOYSA-O	1	0	270.312	0.972	40	30		CCEBRO
C#CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000003903550	388757946	/nfs/dbraw/zinc/75/79/46/388757946.db2.gz	IWQLBSMNKBJWPA-KPWCQOOUSA-N	1	0	273.356	0.503	40	30		CCEBRO
CN(C)/C=[NH+]\c1ccn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1	ZINC000005767370	170138730	/nfs/dbraw/zinc/13/87/30/170138730.db2.gz	XPEDWRMUCWJRTR-UVXQWRKCSA-N	1	0	284.291	0.083	40	30		CCEBRO
O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(F)cc1	ZINC000019319174	348059575	/nfs/dbraw/zinc/05/95/75/348059575.db2.gz	RXKKJXIWJRPFLN-UHFFFAOYSA-N	1	0	277.323	0.517	40	30		CCEBRO
[NH2+]=C(NC[C@@H]1CCCO1)Nc1ccc([N+](=O)[O-])cn1	ZINC000225234726	352001147	/nfs/dbraw/zinc/00/11/47/352001147.db2.gz	GYZLKNBKRPOQGY-VIFPVBQESA-N	1	0	265.273	0.895	40	30		CCEBRO
COCCn1nnc2c1CCN([C@@H]1CC[C@@H](C#N)C1)C2	ZINC000328752855	389135368	/nfs/dbraw/zinc/13/53/68/389135368.db2.gz	DBIRVPWKXJGYML-VXGBXAGGSA-N	1	0	275.356	0.975	40	30		CCEBRO
COCCCNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1	ZINC000225235515	352001462	/nfs/dbraw/zinc/00/14/62/352001462.db2.gz	CHFFXKOKCHTCDE-UHFFFAOYSA-N	1	0	253.262	0.753	40	30		CCEBRO
COc1ccc(/C=N/CC[NH2+][C@@H]2CCS(=O)(=O)C2)cc1	ZINC000005675670	170127140	/nfs/dbraw/zinc/12/71/40/170127140.db2.gz	MYGBQICBORUSDU-QQFZQELXSA-N	1	0	296.392	0.891	40	30		CCEBRO
NC(=[NH2+])NN=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000032272748	283397437	/nfs/dbraw/zinc/39/74/37/283397437.db2.gz	JDRLSUZGOSUINS-NVNXTCNLSA-N	1	0	292.299	0.039	40	30		CCEBRO
COc1c2c(cc3c1[C@@H]1NC(=O)C[N+]1(C)CC3)OCO2	ZINC000001866303	388755423	/nfs/dbraw/zinc/75/54/23/388755423.db2.gz	JTURUSTVYMXNEN-IURRXHLWSA-O	1	0	277.300	0.555	40	30		CCEBRO
N#Cc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1	ZINC000037116490	172967606	/nfs/dbraw/zinc/96/76/06/172967606.db2.gz	DBAOLCXLFYTONI-UHFFFAOYSA-N	1	0	265.338	0.589	40	30		CCEBRO
CC(C=NNC1=[NH+]CCCCN1)=NN=C1NCCCCN1	ZINC000104309871	349714216	/nfs/dbraw/zinc/71/42/16/349714216.db2.gz	PVLJIIBWQHJHBT-PAUOAVIZSA-N	1	0	292.391	0.006	40	30		CCEBRO
[NH2+]=C(NCCN1CCOCC1)Nc1ncccc1[N+](=O)[O-]	ZINC000225241811	352001503	/nfs/dbraw/zinc/00/15/03/352001503.db2.gz	QLWLURGZRFKBHO-UHFFFAOYSA-N	1	0	294.315	0.049	40	30		CCEBRO
Cn1cc[nH+]c1N[C@H]1COC2(C1)CCN(CC#N)CC2	ZINC000096224776	389053983	/nfs/dbraw/zinc/05/39/83/389053983.db2.gz	MKNCFQSZJOYCRS-GFCCVEGCSA-N	1	0	275.356	0.979	40	30		CCEBRO
NC(=[NH2+])NC(=[NH2+])Nc1ccc(SCC(=O)[O-])cc1	ZINC000031687741	348127147	/nfs/dbraw/zinc/12/71/47/348127147.db2.gz	WJGKXQASUQNROY-UHFFFAOYSA-N	1	0	267.314	0.483	40	30		CCEBRO
CCOC(=O)N1CCN(c2[nH+]c(N)cc(N)c2C#N)CC1	ZINC000044018792	348316098	/nfs/dbraw/zinc/31/60/98/348316098.db2.gz	VDJOJEZGTABATO-UHFFFAOYSA-N	1	0	290.327	0.396	40	30		CCEBRO
C=CCN1CCN(C)C2(CC[NH+]([C@H]3CCOC3)CC2)C1=O	ZINC000096230079	389055125	/nfs/dbraw/zinc/05/51/25/389055125.db2.gz	VIYXSKUCEOCYSO-AWEZNQCLSA-N	1	0	293.411	0.570	40	30		CCEBRO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1	ZINC000008300006	348012141	/nfs/dbraw/zinc/01/21/41/348012141.db2.gz	AMMNFHDLXDGHTH-MELADBBJSA-N	1	0	279.384	0.925	40	30	biogenic,in-vitro	CCEBRO
CNC(=O)c1ccc[n+](CC(=O)NCc2ccccc2)c1	ZINC000001726161	521858479	/nfs/dbraw/zinc/85/84/79/521858479.db2.gz	LQCIOCSTAKWMPT-UHFFFAOYSA-O	1	0	284.339	0.650	40	30		CCEBRO
O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccccc1	ZINC000019319371	348060009	/nfs/dbraw/zinc/06/00/09/348060009.db2.gz	FYFDJTHLFJOHDO-UHFFFAOYSA-N	1	0	259.333	0.378	40	30		CCEBRO
N#Cc1ccc(N2C[C@]3(C[NH2+]CCOC3)OCC2=O)cc1	ZINC000306133833	389090425	/nfs/dbraw/zinc/09/04/25/389090425.db2.gz	MXOVAXJNPWNKRB-HNNXBMFYSA-N	1	0	287.319	0.280	40	30		CCEBRO
[NH2+]=C(NCCN1CCOCC1)Nc1ccc([N+](=O)[O-])cn1	ZINC000225235139	352001161	/nfs/dbraw/zinc/00/11/61/352001161.db2.gz	ZLBCBNFJTURUFW-UHFFFAOYSA-N	1	0	294.315	0.049	40	30		CCEBRO
CN(CCC#N)CC[NH+](C)CCN(C)CCC#N	ZINC000068604950	388948058	/nfs/dbraw/zinc/94/80/58/388948058.db2.gz	VAVGPFJDHRORNY-UHFFFAOYSA-N	1	0	251.378	0.609	40	30		CCEBRO
O=S1(=O)CC[C@H]([NH2+]CC/N=C/c2ccccc2)C1	ZINC000005899283	170152048	/nfs/dbraw/zinc/15/20/48/170152048.db2.gz	HRUMLGVRBRKLOE-LFGHMXSPSA-N	1	0	266.366	0.882	40	30		CCEBRO
C=CC[N@@H+]1C[C@@H]2COC[C@H](C(=O)N3CCCCO3)[C@@H]2C1	ZINC000096065256	185084317	/nfs/dbraw/zinc/08/43/17/185084317.db2.gz	KPYOZAOJGWXECK-MCIONIFRSA-N	1	0	280.368	0.921	40	30		CCEBRO
N/N=C1/C2CN3CC1(Cc1ccccc1)C[N@H+](C2)CC3	ZINC000104249431	349712924	/nfs/dbraw/zinc/71/29/24/349712924.db2.gz	MLJGOEPWXHETFZ-SDXDJHTJSA-N	1	0	270.380	0.791	40	30		CCEBRO
NC(=[NH2+])NN=Cc1cc(Br)ccc1O	ZINC000001723502	347961560	/nfs/dbraw/zinc/96/15/60/347961560.db2.gz	JKMRTOXAVNFSJT-UUILKARUSA-N	1	0	257.091	0.972	40	30		CCEBRO
CN1CCN(CC#N)[C@@]2(CC[N@H+](Cc3ccoc3)C2)C1=O	ZINC000096076922	277103905	/nfs/dbraw/zinc/10/39/05/277103905.db2.gz	OUPDKTVLJHMZBW-OAHLLOKOSA-N	1	0	288.351	0.522	40	30		CCEBRO
Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1cccs1	ZINC000054362866	526476562	/nfs/dbraw/zinc/47/65/62/526476562.db2.gz	BEBKTSSGAUONKK-UHFFFAOYSA-N	1	0	296.328	0.929	40	30		CCEBRO
CCN/C(=[NH+]\CC)S[C@H]1CCS(=O)(=O)C1	ZINC000217376541	535266999	/nfs/dbraw/zinc/26/69/99/535266999.db2.gz	LPSWDMUQESNHIX-QMMMGPOBSA-N	1	0	250.389	0.892	40	30		CCEBRO
CSC(=N)NN=CC(=CNNC(=[NH2+])SC)[N+](=O)[O-]	ZINC001559625650	926933562	/nfs/dbraw/zinc/93/35/62/926933562.db2.gz	JBHZBPGXXNZPJA-GSFWSUOVSA-N	1	0	291.362	0.378	40	30		CCEBRO
C=CCN1CC[C@]2(CCCN(C(=O)C[NH+](C)C)C2)C1=O	ZINC000096224126	389054037	/nfs/dbraw/zinc/05/40/37/389054037.db2.gz	CJBCVMVNFQDALH-HNNXBMFYSA-N	1	0	279.384	0.575	40	30		CCEBRO
CN(C)/C=[NH+]\c1ccn([C@@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1	ZINC000005767367	170138938	/nfs/dbraw/zinc/13/89/38/170138938.db2.gz	XPEDWRMUCWJRTR-WJQXENBMSA-N	1	0	284.291	0.083	40	30		CCEBRO
N#Cc1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000026508914	274921000	/nfs/dbraw/zinc/92/10/00/274921000.db2.gz	HETJMJHCWHEPTL-UHFFFAOYSA-N	1	0	277.240	0.784	40	30		CCEBRO
C[n+]1cc(C(=O)NCCC[N+](C)(C)C)ccc1/C=N/[O-]	ZINC000001776812	347962723	/nfs/dbraw/zinc/96/27/23/347962723.db2.gz	AWUFUPQZTBKRDK-UHFFFAOYSA-P	1	0	280.372	0.145	40	30		CCEBRO
CCN/C(=[NH+]\CC)S[C@@H]1CCS(=O)(=O)C1	ZINC000217376468	567167111	/nfs/dbraw/zinc/16/71/11/567167111.db2.gz	LPSWDMUQESNHIX-MRVPVSSYSA-N	1	0	250.389	0.892	40	30		CCEBRO
C#CCNC(=O)[C@H]1O[C@H](CC[NH+]2CCCCC2)CC[C@@H]1O	ZINC000030879176	348121166	/nfs/dbraw/zinc/12/11/66/348121166.db2.gz	IXATUOVJXRDJAD-KKUMJFAQSA-N	1	0	294.395	0.520	40	30	biogenic,in-vitro	CCEBRO
C=CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NC2CC2)O1	ZINC000030878682	348121241	/nfs/dbraw/zinc/12/12/41/348121241.db2.gz	VAACTQULEFDPCO-IHRRRGAJSA-N	1	0	282.384	0.681	40	30	biogenic,in-vitro	CCEBRO
C=CCOc1ccc(NC(=O)C(=O)NCC[NH+](C)C)cc1	ZINC000408709838	389376119	/nfs/dbraw/zinc/37/61/19/389376119.db2.gz	XTOPOTMHCPERAK-UHFFFAOYSA-N	1	0	291.351	0.868	40	30		CCEBRO
C[NH+](C)[C@@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2COC[C@@H]21	ZINC000096064189	185083587	/nfs/dbraw/zinc/08/35/87/185083587.db2.gz	LJDXMUILLNJVMX-RBSFLKMASA-N	1	0	285.347	0.959	40	30		CCEBRO
C=CC[NH2+]Cc1ccc(OCC(N)=O)c(OC)c1	ZINC000008470996	170336762	/nfs/dbraw/zinc/33/67/62/170336762.db2.gz	PTKQNEJXLUCHQE-UHFFFAOYSA-N	1	0	250.298	0.835	40	30		CCEBRO
CC(CN=Nc1ccc([N+](=O)[O-])cc1)N=NC(N)=[NH2+]	ZINC000008647729	348013122	/nfs/dbraw/zinc/01/31/22/348013122.db2.gz	FTYBMBLPKGJWKM-SBLPDQQFSA-N	1	0	263.261	0.851	40	30		CCEBRO
C#CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NC2CC2)O1	ZINC000030878705	348121338	/nfs/dbraw/zinc/12/13/38/348121338.db2.gz	DHWZDHQHONEXMP-IHRRRGAJSA-N	1	0	280.368	0.129	40	30	biogenic,in-vitro	CCEBRO
CC1=NN(c2ccccc2)C(=O)C1C=NNC(N)=[NH2+]	ZINC000035182984	282242035	/nfs/dbraw/zinc/24/20/35/282242035.db2.gz	ALKGGJNXBONCBQ-VIZOYTHASA-N	1	0	258.285	0.494	40	30		CCEBRO
CNC(=O)[C@H]1C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@@H]2N1C	ZINC000096182491	389048164	/nfs/dbraw/zinc/04/81/64/389048164.db2.gz	LEDFYOOITWTRNF-OAGGEKHMSA-N	1	0	298.390	0.809	40	30		CCEBRO
CN1CCN(CC#N)C(=O)C12CC[NH+](CC1CC1)CC2	ZINC000096050095	389044034	/nfs/dbraw/zinc/04/40/34/389044034.db2.gz	MLDIWBNTTMNADM-UHFFFAOYSA-N	1	0	276.384	0.529	40	30		CCEBRO
Cc1cc(=NN=C2C=CC(=NNC(N)=[NH2+])C=C2)cc(C)n1C	ZINC000255190375	328119263	/nfs/dbraw/zinc/11/92/63/328119263.db2.gz	WWYPRAYRKCTTDG-UHFFFAOYSA-N	1	0	297.366	0.864	40	30		CCEBRO
NC(=[NH2+])S[C@@H]1Sc2ccccc2N(O)C1=O	ZINC000104876939	283543016	/nfs/dbraw/zinc/54/30/16/283543016.db2.gz	BMHOGVOZNNRDAQ-QMMMGPOBSA-O	1	0	256.332	0.938	40	30		CCEBRO
Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1ccccc1	ZINC000011566398	388772587	/nfs/dbraw/zinc/77/25/87/388772587.db2.gz	AGENCBAIHUALLP-UHFFFAOYSA-N	1	0	290.299	0.867	40	30		CCEBRO
C#CCOC(=O)c1cc(N)ccc1N1CC[NH+](C)CC1	ZINC000226278206	389146926	/nfs/dbraw/zinc/14/69/26/389146926.db2.gz	RQQIFXGWFZBKBT-UHFFFAOYSA-N	1	0	273.336	0.811	40	30		CCEBRO
C=CCNC(=O)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000170380221	389457153	/nfs/dbraw/zinc/45/71/53/389457153.db2.gz	UDTQTKLURWPEAW-UHFFFAOYSA-N	1	0	267.373	0.714	40	30		CCEBRO
C[n+]1ccc(C(=O)NCCC[N+](C)(C)C)cc1/C=N\[O-]	ZINC000001863576	347963696	/nfs/dbraw/zinc/96/36/96/347963696.db2.gz	LWHJSIZBXGUMTJ-UHFFFAOYSA-P	1	0	280.372	0.145	40	30		CCEBRO
CN(C)C(=O)c1ccc[n+](CC(=O)NCc2ccccc2)c1	ZINC000001726169	524026987	/nfs/dbraw/zinc/02/69/87/524026987.db2.gz	KEJIKTWVXYGQCP-UHFFFAOYSA-O	1	0	298.366	0.992	40	30		CCEBRO
Cc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1C	ZINC000019339761	348060131	/nfs/dbraw/zinc/06/01/31/348060131.db2.gz	PTNNURONHQORKR-UHFFFAOYSA-N	1	0	287.387	0.995	40	30		CCEBRO
N#Cc1cccc(S(=O)(=O)NC2CC[NH2+]CC2)c1	ZINC000037116489	348184838	/nfs/dbraw/zinc/18/48/38/348184838.db2.gz	CLNNJYSOLQSINC-UHFFFAOYSA-N	1	0	265.338	0.589	40	30		CCEBRO
N#Cc1cccc(N2CCC[C@@]3(C[NH2+]CCO3)C2)n1	ZINC000096226425	283208209	/nfs/dbraw/zinc/20/82/09/283208209.db2.gz	AULPUKKWBDWVKY-CQSZACIVSA-N	1	0	258.325	0.912	40	30		CCEBRO
N#CC1(C(=O)NC[C@H]2CCC3(CC[NH2+]CC3)O2)CC1	ZINC000096157249	389045743	/nfs/dbraw/zinc/04/57/43/389045743.db2.gz	PYAHWQUEGBYWDR-LLVKDONJSA-N	1	0	263.341	0.708	40	30		CCEBRO
c1cc(CCN=NC2=[NH+]CCCN2)cc2c1OCO2	ZINC000006006949	170167835	/nfs/dbraw/zinc/16/78/35/170167835.db2.gz	HBCPONUTWFCOKU-APSNUPSMSA-N	1	0	260.297	0.883	40	30		CCEBRO
[NH3+][C@H]1CO[S@@](=O)O[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000055425343	303490160	/nfs/dbraw/zinc/49/01/60/303490160.db2.gz	YVIPBFMAZYCJJP-GSRNSYJJSA-N	1	0	258.255	0.589	40	30		CCEBRO
O=C(c1cccc([NH+]=C(N2CC2)N2CC2)c1)N1CC1	ZINC000255189214	534974338	/nfs/dbraw/zinc/97/43/38/534974338.db2.gz	OMADTPOELJTWGC-UHFFFAOYSA-N	1	0	256.309	0.761	40	30		CCEBRO
C=CC[N@@H+]1C[C@@H]2COC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1	ZINC000096064490	185084197	/nfs/dbraw/zinc/08/41/97/185084197.db2.gz	KPYOZAOJGWXECK-MGPQQGTHSA-N	1	0	280.368	0.921	40	30		CCEBRO
CC[N+](C)(CC)CCNC(=O)c1ccc(/C=N/[O-])[n+](C)c1	ZINC000001858066	347963504	/nfs/dbraw/zinc/96/35/04/347963504.db2.gz	BUQYCSRBEIQKDK-UHFFFAOYSA-P	1	0	294.399	0.535	40	30		CCEBRO
O=C1C=C(N2CC[NH2+]CC2)C(=O)c2c(O)ccc(O)c21	ZINC000001636346	275016776	/nfs/dbraw/zinc/01/67/76/275016776.db2.gz	GVVGPDXNUWYFEG-UHFFFAOYSA-N	1	0	274.276	0.266	40	30		CCEBRO
CC(C=NNC1=[NH+]CCCCN1)=NN=C1NCCCCN1	ZINC000104309865	349713958	/nfs/dbraw/zinc/71/39/58/349713958.db2.gz	PVLJIIBWQHJHBT-BJPQZVBLSA-N	1	0	292.391	0.006	40	30		CCEBRO
CC(=O)OC(C)(C)C#CCC#CCN1CC[NH+](C)CC1	ZINC000022042207	278215175	/nfs/dbraw/zinc/21/51/75/278215175.db2.gz	YFEKNFHJTFDUAI-UHFFFAOYSA-N	1	0	276.380	0.972	40	30		CCEBRO
[NH2+]=C(NC[C@@H]1CCCO1)Nc1ncccc1[N+](=O)[O-]	ZINC000225241435	352001414	/nfs/dbraw/zinc/00/14/14/352001414.db2.gz	ZICSIFBALLCWSR-QMMMGPOBSA-N	1	0	265.273	0.895	40	30		CCEBRO
CN1C(=O)C2(CC[NH2+]CC2)NC1=NC(=O)OC(C)(C)C	ZINC000261509049	570325130	/nfs/dbraw/zinc/32/51/30/570325130.db2.gz	ZKLBYLZMJNXUQH-UHFFFAOYSA-N	1	0	282.344	0.461	40	30		CCEBRO
CCCCNC(=[NH2+])c1ccc(S(=O)(=O)N=C(N)N)cc1	ZINC000001704860	347960639	/nfs/dbraw/zinc/96/06/39/347960639.db2.gz	UHOLJDJGSNGYDX-UHFFFAOYSA-N	1	0	297.384	0.364	40	30		CCEBRO
CC(=NNC(N)=[NH2+])c1ccc(NC(N)=S)cc1	ZINC000017020328	348051788	/nfs/dbraw/zinc/05/17/88/348051788.db2.gz	UFEURNAHHTZUFH-GIDUJCDVSA-N	1	0	250.331	0.340	40	30		CCEBRO
C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COC	ZINC000067870662	388947069	/nfs/dbraw/zinc/94/70/69/388947069.db2.gz	NJACEEZRKWWBTR-SOUVJXGZSA-N	1	0	295.427	0.577	40	30	biogenic,in-vitro	CCEBRO
CC(=NNC(N)=[NH2+])c1ccc(NC(N)=S)cc1	ZINC000006021343	170168995	/nfs/dbraw/zinc/16/89/95/170168995.db2.gz	UFEURNAHHTZUFH-UUASQNMZSA-N	1	0	250.331	0.340	40	30		CCEBRO
C=CCO[C@@H]1C[C@H]2CN(c3cc(OC)ncn3)CC[N@@H+]2C1	ZINC000096183233	349618033	/nfs/dbraw/zinc/61/80/33/349618033.db2.gz	SWUWDBSPWOXHSZ-QWHCGFSZSA-N	1	0	290.367	0.951	40	30		CCEBRO
C[NH+](C)C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000001684424	347960962	/nfs/dbraw/zinc/96/09/62/347960962.db2.gz	IAPCEIODUZCJAW-JOZRWXFHSA-N	1	0	282.256	0.904	40	30		CCEBRO
C#CCNC(=O)[C@H]1O[C@H](CC[N@@H+](C)CC=C)CC[C@@H]1O	ZINC000030879136	348121383	/nfs/dbraw/zinc/12/13/83/348121383.db2.gz	DNCBIAFLHOTGDA-IHRRRGAJSA-N	1	0	280.368	0.152	40	30	biogenic,in-vitro	CCEBRO
C[N@@H+]1CCC[C@H](COc2nc(N)cc(N)c2C#N)C1	ZINC000044018775	348316001	/nfs/dbraw/zinc/31/60/01/348316001.db2.gz	VGZMXKZYNPYQFQ-VIFPVBQESA-N	1	0	261.329	0.838	40	30		CCEBRO
C[NH+]1CCN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)CC1	ZINC000225869150	352016692	/nfs/dbraw/zinc/01/66/92/352016692.db2.gz	MOJOJKLYGQTYSX-CYBMUJFWSA-N	1	0	289.383	0.873	40	30		CCEBRO
N#CC1(C(=O)NC[C@@H]2CCC3(CC[NH2+]CC3)O2)CC1	ZINC000096157248	389045938	/nfs/dbraw/zinc/04/59/38/389045938.db2.gz	PYAHWQUEGBYWDR-NSHDSACASA-N	1	0	263.341	0.708	40	30		CCEBRO
CC(=O)C1=C(O)C(=O)N(CC[NH3+])[C@H]1c1ccccc1	ZINC000020314891	171145419	/nfs/dbraw/zinc/14/54/19/171145419.db2.gz	VYYSJPOJQISEPT-LBPRGKRZSA-N	1	0	260.293	0.930	40	30		CCEBRO
CN1CCN(CC#N)[C@]2(CC[N@H+](Cc3ccoc3)C2)C1=O	ZINC000096076921	185089101	/nfs/dbraw/zinc/08/91/01/185089101.db2.gz	OUPDKTVLJHMZBW-HNNXBMFYSA-N	1	0	288.351	0.522	40	30		CCEBRO
C=CCNC(=S)N/N=C1/C2CN3CC1(C)C[N@@H+](C2)CC3	ZINC000104249581	349712874	/nfs/dbraw/zinc/71/28/74/349712874.db2.gz	AWPBCOABBYFXFL-VBKFSLOCSA-N	1	0	293.440	0.260	40	30		CCEBRO
CN(C)/C=[NH+]/c1ccn([C@@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1	ZINC000104272050	349713632	/nfs/dbraw/zinc/71/36/32/349713632.db2.gz	XPEDWRMUCWJRTR-XDSKHTKKSA-N	1	0	284.291	0.083	40	30		CCEBRO
CC1=CC[N@H+](CCNC(=O)Cn2ncn(C)c2=O)CC1	ZINC000328772643	389136946	/nfs/dbraw/zinc/13/69/46/389136946.db2.gz	JTZZLZNKSCCTDU-UHFFFAOYSA-N	1	0	279.344	0.190	40	30		CCEBRO
C[NH+](C)C[C@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000004722215	170005373	/nfs/dbraw/zinc/00/53/73/170005373.db2.gz	IAPCEIODUZCJAW-IWKZGAEBSA-N	1	0	282.256	0.904	40	30		CCEBRO
C[NH+]1CCN(c2ccc(-n3cnnc3)cc2C#N)CC1	ZINC000226279858	273899842	/nfs/dbraw/zinc/89/98/42/273899842.db2.gz	WKCWRAMFKAQSDK-UHFFFAOYSA-N	1	0	268.324	0.891	40	30		CCEBRO
C=CCc1c(C)nc(N2CC[NH+](CC)CC2)[nH]c1=O	ZINC000013611846	136378713	/nfs/dbraw/zinc/37/87/13/136378713.db2.gz	GCTXUQNVYGNKFQ-UHFFFAOYSA-N	1	0	262.357	0.949	40	30		CCEBRO
C[NH+](C)C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000001684422	347960389	/nfs/dbraw/zinc/96/03/89/347960389.db2.gz	IAPCEIODUZCJAW-NRIUJFNNSA-N	1	0	282.256	0.904	40	30		CCEBRO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CC#CCO)C1	ZINC000037229997	388844980	/nfs/dbraw/zinc/84/49/80/388844980.db2.gz	YMPARQHFOKPMLE-QWHCGFSZSA-N	1	0	258.321	0.263	40	30		CCEBRO
CCOC(=O)C=C(N)[NH2+]Nc1ccncc1[N+](=O)[O-]	ZINC000016682264	348050228	/nfs/dbraw/zinc/05/02/28/348050228.db2.gz	VETRNOBCBUYWGI-UHFFFAOYSA-N	1	0	267.245	0.049	40	30		CCEBRO
C[NH+](C)C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000004722213	388759708	/nfs/dbraw/zinc/75/97/08/388759708.db2.gz	IAPCEIODUZCJAW-UKWOQQOSSA-N	1	0	282.256	0.904	40	30		CCEBRO
O=S1(=O)CC[C@H]([NH2+]CC/N=C/c2ccoc2)C1	ZINC000005906417	170153016	/nfs/dbraw/zinc/15/30/16/170153016.db2.gz	YEQHGHBKPVTYLV-WBOGTDJTSA-N	1	0	256.327	0.475	40	30		CCEBRO
O=C(c1ccc([NH+]=C(N2CC2)N2CC2)cc1)N1CC1	ZINC000255190158	534974245	/nfs/dbraw/zinc/97/42/45/534974245.db2.gz	VHYXXUNGXPNPSD-UHFFFAOYSA-N	1	0	256.309	0.761	40	30		CCEBRO
NC(=O)C1CC[NH+]([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1	ZINC000100971160	295035990	/nfs/dbraw/zinc/03/59/90/295035990.db2.gz	JPUYWHKKSZUNBX-AOBOSZRZSA-N	1	0	251.330	0.812	40	30		CCEBRO
CN(C)/C=[NH+]/c1ccn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1	ZINC000104272054	349713285	/nfs/dbraw/zinc/71/32/85/349713285.db2.gz	XPEDWRMUCWJRTR-MISBYSQRSA-N	1	0	284.291	0.083	40	30		CCEBRO
N#CNC(=N)CCSCc1csc(NC(N)=[NH2+])n1	ZINC000027996748	348104117	/nfs/dbraw/zinc/10/41/17/348104117.db2.gz	DFHYHFAHYAJKDU-UHFFFAOYSA-N	1	0	283.386	0.510	40	30	in-vitro	CCEBRO
CCOCCn1c(C#N)cc(N)c1N1CC[NH+](C)CC1	ZINC000225869455	352016744	/nfs/dbraw/zinc/01/67/44/352016744.db2.gz	HUMFZLBULNDGEG-UHFFFAOYSA-N	1	0	277.372	0.730	40	30		CCEBRO
O=C1Nc2ccccc2C1=NNC1=[NH+]CCCCN1	ZINC000003593136	284929122	/nfs/dbraw/zinc/92/91/22/284929122.db2.gz	VIAFYOKAQXBJLJ-UHFFFAOYSA-N	1	0	257.297	0.672	40	30		CCEBRO
COCCn1nnc2c1CCN([C@H]1CC[C@@H](C#N)C1)C2	ZINC000328752852	389135904	/nfs/dbraw/zinc/13/59/04/389135904.db2.gz	DBIRVPWKXJGYML-NEPJUHHUSA-N	1	0	275.356	0.975	40	30		CCEBRO
CC(C=NNC1=[NH+]CCCCN1)=NN=C1NCCCCN1	ZINC000008665443	170344701	/nfs/dbraw/zinc/34/47/01/170344701.db2.gz	PVLJIIBWQHJHBT-OMYAATJGSA-N	1	0	292.391	0.006	40	30		CCEBRO
CC(C=NNC1=[NH+]CCCCN1)=NN=C1NCCCCN1	ZINC000017253885	348054063	/nfs/dbraw/zinc/05/40/63/348054063.db2.gz	PVLJIIBWQHJHBT-XOBNHNQQSA-N	1	0	292.391	0.006	40	30		CCEBRO
[NH2+]=C(NC[C@H]1CCCO1)Nc1ncccc1[N+](=O)[O-]	ZINC000225241476	352000910	/nfs/dbraw/zinc/00/09/10/352000910.db2.gz	ZICSIFBALLCWSR-MRVPVSSYSA-N	1	0	265.273	0.895	40	30		CCEBRO
CCC[NH+]1CCN(CCCOS(C)(=O)=O)CC1	ZINC000228938226	352086220	/nfs/dbraw/zinc/08/62/20/352086220.db2.gz	JCKUCVOONQGTSZ-UHFFFAOYSA-N	1	0	264.391	0.380	40	30		CCEBRO
COc1cc2cccnc2c(NC(=N)NC(N)=[NH2+])c1	ZINC000005639774	170122897	/nfs/dbraw/zinc/12/28/97/170122897.db2.gz	JUAPYVSMLYFRBI-UHFFFAOYSA-N	1	0	258.285	0.673	40	30	in-vitro	CCEBRO
CC(=O)C1=C(O)C(=O)N(CC[NH3+])[C@@H]1c1ccccc1	ZINC000020314886	171145626	/nfs/dbraw/zinc/14/56/26/171145626.db2.gz	VYYSJPOJQISEPT-GFCCVEGCSA-N	1	0	260.293	0.930	40	30		CCEBRO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1cnn(C)c1	ZINC000096055616	185076677	/nfs/dbraw/zinc/07/66/77/185076677.db2.gz	LRVDZOQFMDLEKY-QWHCGFSZSA-N	1	0	260.341	0.781	40	30		CCEBRO
CC(=O)ONC(=O)C[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000584577544	359174227	/nfs/dbraw/zinc/17/42/27/359174227.db2.gz	WXDSLUDASQLDSW-JTQLQIEISA-N	1	0	267.241	0.579	40	30		CCEBRO
O=C(C[n+]1ccc(C(=O)NCCCO)cc1)c1ccccc1	ZINC000001950925	388755445	/nfs/dbraw/zinc/75/54/45/388755445.db2.gz	VLSMCQXMNRBABW-UHFFFAOYSA-O	1	0	299.350	0.969	40	30		CCEBRO
COCCn1nnc2c1CCN([C@@H]1CC[C@H](C#N)C1)C2	ZINC000328752853	389135493	/nfs/dbraw/zinc/13/54/93/389135493.db2.gz	DBIRVPWKXJGYML-NWDGAFQWSA-N	1	0	275.356	0.975	40	30		CCEBRO
NC(=[NH2+])NN=Cc1cc(Br)ccc1O	ZINC000095952318	185039657	/nfs/dbraw/zinc/03/96/57/185039657.db2.gz	JKMRTOXAVNFSJT-QCDXTXTGSA-N	1	0	257.091	0.972	40	30		CCEBRO
C=CCOC[C@H]1CNC(=O)[C@@H]2CC[N@H+](CCOC)CC[C@H]12	ZINC000096041107	185069553	/nfs/dbraw/zinc/06/95/53/185069553.db2.gz	DKWYBTOMFSRRBJ-RBSFLKMASA-N	1	0	296.411	0.910	40	30		CCEBRO
O=S1(=O)CC[C@@H]([NH2+]CC/N=C\c2ccncc2)C1	ZINC000096299267	349618835	/nfs/dbraw/zinc/61/88/35/349618835.db2.gz	MQVUIRVPWWTULX-OJLMPMFISA-N	1	0	267.354	0.277	40	30		CCEBRO
O=C(C[n+]1ccccc1)N[C@@H](O)C(Cl)(Cl)Cl	ZINC000001689597	347960515	/nfs/dbraw/zinc/96/05/15/347960515.db2.gz	MJLURXPLXRRWRU-QMMMGPOBSA-O	1	0	284.550	0.779	40	30		CCEBRO
COc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1	ZINC000019319365	348060111	/nfs/dbraw/zinc/06/01/11/348060111.db2.gz	LFJZGHGLDQVYKH-UHFFFAOYSA-N	1	0	289.359	0.387	40	30		CCEBRO
N#Cc1cccc(N2CCC[C@]3(C[NH2+]CCO3)C2)n1	ZINC000096226424	283208119	/nfs/dbraw/zinc/20/81/19/283208119.db2.gz	AULPUKKWBDWVKY-AWEZNQCLSA-N	1	0	258.325	0.912	40	30		CCEBRO
COc1c2c(cc3c1[C@H]1NC(=O)C[N+]1(C)CC3)OCO2	ZINC000001866302	277792581	/nfs/dbraw/zinc/79/25/81/277792581.db2.gz	JTURUSTVYMXNEN-LBAUFKAWSA-O	1	0	277.300	0.555	40	30		CCEBRO
C=C(C)C[NH+]1CCC(NC(=O)CNC(C)=O)CC1	ZINC000106291112	526581816	/nfs/dbraw/zinc/58/18/16/526581816.db2.gz	PQSZPDBQDBUJJO-UHFFFAOYSA-N	1	0	253.346	0.279	40	30		CCEBRO
COC(=O)CCSCc1csc(NC(N)=[NH2+])n1	ZINC000039290824	348229268	/nfs/dbraw/zinc/22/92/68/348229268.db2.gz	LNBNICMKLBBRMB-UHFFFAOYSA-N	1	0	274.371	0.844	40	30	in-vitro	CCEBRO
C=CCN(CC(N)=[NH2+])S(=O)(=O)c1ccc(OC)cc1	ZINC000217350962	189709180	/nfs/dbraw/zinc/70/91/80/189709180.db2.gz	OLAIIOSQAVOFNZ-UHFFFAOYSA-N	1	0	283.353	0.808	40	30		CCEBRO
C=CCN1CC[C@@]2(CCCN(C(=O)C[NH+](C)C)C2)C1=O	ZINC000096224128	389054087	/nfs/dbraw/zinc/05/40/87/389054087.db2.gz	CJBCVMVNFQDALH-OAHLLOKOSA-N	1	0	279.384	0.575	40	30		CCEBRO
NC(=O)C=C(N)[NH2+]Nc1cc(Cl)ccc1[N+](=O)[O-]	ZINC000016385159	326849923	/nfs/dbraw/zinc/84/99/23/326849923.db2.gz	VKCMYRLEANZASN-UHFFFAOYSA-N	1	0	271.664	0.808	40	30		CCEBRO
C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)NCC	ZINC000008300639	814962233	/nfs/dbraw/zinc/96/22/33/814962233.db2.gz	WJNRRJFJHZVGKH-SDDRHHMPSA-N	1	0	251.399	0.814	40	30	biogenic,in-vitro	CCEBRO
NC(=O)C1CC[NH+]([C@@H]2/C(=N/O)[C@@H]3CC[C@H]2C3)CC1	ZINC000100971161	230392238	/nfs/dbraw/zinc/39/22/38/230392238.db2.gz	JPUYWHKKSZUNBX-KBQANIIVSA-N	1	0	251.330	0.812	40	30		CCEBRO
C=CCc1c(COC)nc(N2CC[NH+](C)CC2)[nH]c1=O	ZINC000022448653	136445121	/nfs/dbraw/zinc/44/51/21/136445121.db2.gz	ROQZBEHYLCGXSM-UHFFFAOYSA-N	1	0	278.356	0.397	40	30		CCEBRO
COCCn1c(C#N)cc(N)c1N1CC[NH+](C)CC1	ZINC000225869434	352016393	/nfs/dbraw/zinc/01/63/93/352016393.db2.gz	VBOFJIHBUBDUMC-UHFFFAOYSA-N	1	0	263.345	0.340	40	30		CCEBRO
NC(=[NH2+])Nc1nn2c(nc3ccccc3c2=O)s1	ZINC000038700896	283397382	/nfs/dbraw/zinc/39/73/82/283397382.db2.gz	HBNKWNJJKGPXRJ-UHFFFAOYSA-N	1	0	260.282	0.209	40	30		CCEBRO
C=CCN(CC(N)=[NH2+])S(=O)(=O)c1ccc(F)cc1	ZINC000217351635	189709043	/nfs/dbraw/zinc/70/90/43/189709043.db2.gz	JVLQKNJOCRKXOO-UHFFFAOYSA-N	1	0	271.317	0.938	40	30		CCEBRO
C=CCN1CCN(C)C2(CC[NH+]([C@@H]3CCOC3)CC2)C1=O	ZINC000096230078	389055655	/nfs/dbraw/zinc/05/56/55/389055655.db2.gz	VIYXSKUCEOCYSO-CQSZACIVSA-N	1	0	293.411	0.570	40	30		CCEBRO
CC[NH+](CC)CCOCOCC#CCN1CCOCC1	ZINC000003154266	347977900	/nfs/dbraw/zinc/97/79/00/347977900.db2.gz	AKWJRVAVHDSQON-UHFFFAOYSA-N	1	0	284.400	0.655	40	30		CCEBRO
C=CCc1c(COC)nc(N2CC[NH+](CC)CC2)[nH]c1=O	ZINC000022448658	388796954	/nfs/dbraw/zinc/79/69/54/388796954.db2.gz	ATLUHPQDBPRACB-UHFFFAOYSA-N	1	0	292.383	0.787	40	30		CCEBRO
Cc1nnc(NC(=O)C(=O)NCCC[NH+](C)C)s1	ZINC000025559207	388815119	/nfs/dbraw/zinc/81/51/19/388815119.db2.gz	CBCSWBQSJZRIRZ-UHFFFAOYSA-N	1	0	271.346	0.502	40	30		CCEBRO
C=CCN1CCOC[C@@]2(C[N@H+](CC3CC3)CCO2)C1	ZINC000096049802	389044081	/nfs/dbraw/zinc/04/40/81/389044081.db2.gz	JYEJYLBJQKJQTO-HNNXBMFYSA-N	1	0	266.385	0.986	40	30		CCEBRO
O=S1(=O)CC[C@H]([NH2+]CC/N=C\c2ccncc2)C1	ZINC000096299268	349619040	/nfs/dbraw/zinc/61/90/40/349619040.db2.gz	MQVUIRVPWWTULX-CJAAZZPWSA-N	1	0	267.354	0.277	40	30		CCEBRO
N/N=C1/C2CN3CC1(Cc1ccc(O)cc1)C[N@H+](C2)CC3	ZINC000104547395	349716520	/nfs/dbraw/zinc/71/65/20/349716520.db2.gz	TUWYHSADVZWVIX-SDXDJHTJSA-N	1	0	286.379	0.497	40	30		CCEBRO
C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COC	ZINC000020503923	388796035	/nfs/dbraw/zinc/79/60/35/388796035.db2.gz	VTGDBWDLNWJQMX-SOUVJXGZSA-N	1	0	293.411	0.024	40	30	biogenic,in-vitro	CCEBRO
Cn1cc[nH+]c1N[C@@H]1COC2(C1)CCN(CC#N)CC2	ZINC000096224777	389054108	/nfs/dbraw/zinc/05/41/08/389054108.db2.gz	MKNCFQSZJOYCRS-LBPRGKRZSA-N	1	0	275.356	0.979	40	30		CCEBRO
N#Cc1ccc(OCC[C@H]2CO[C@H]3C[NH2+]C[C@@H]23)nc1	ZINC000306131201	201841402	/nfs/dbraw/zinc/84/14/02/201841402.db2.gz	JYMYLHSCZLNEIG-AVGNSLFASA-N	1	0	259.309	0.957	40	30		CCEBRO
N#Cc1c(N)[n+](=O)c2cc(N3CCCC3)c(F)cc2n1O	ZINC000408702366	283076997	/nfs/dbraw/zinc/07/69/97/283076997.db2.gz	YTOKHGUFLQSVEW-UHFFFAOYSA-N	1	0	290.278	0.986	40	30		CCEBRO
C=C(Br)C[N+]12CN3CN(CN(C3)C1)C2	ZINC000019319296	277762050	/nfs/dbraw/zinc/76/20/50/277762050.db2.gz	LTXQHKTYPQSSTC-UHFFFAOYSA-N	1	0	260.159	0.404	40	30		CCEBRO
N#Cc1ccc(N2C[C@@]3(C[NH2+]CCOC3)OCC2=O)cc1	ZINC000306133834	354172909	/nfs/dbraw/zinc/17/29/09/354172909.db2.gz	MXOVAXJNPWNKRB-OAHLLOKOSA-N	1	0	287.319	0.280	40	30		CCEBRO
C=CCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CC[N@@H+]2C1	ZINC000096183218	256805236	/nfs/dbraw/zinc/80/52/36/256805236.db2.gz	ZEWPVZCXYWMLQM-UONOGXRCSA-N	1	0	276.384	0.881	40	30		CCEBRO
C=CCOc1ccc(CNCC[NH2+]CCO)cc1	ZINC000022075915	171352325	/nfs/dbraw/zinc/35/23/25/171352325.db2.gz	XUYPDNWLZFZXLG-UHFFFAOYSA-N	1	0	250.342	0.923	40	30		CCEBRO
C#CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N2CCCC2)O1	ZINC000030879248	388829915	/nfs/dbraw/zinc/82/99/15/388829915.db2.gz	UOGGQVWGXUAMIF-KKUMJFAQSA-N	1	0	294.395	0.472	40	30	biogenic,in-vitro	CCEBRO
[NH3+][C@H]1CO[S@@](=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000055425342	388931616	/nfs/dbraw/zinc/93/16/16/388931616.db2.gz	YVIPBFMAZYCJJP-BTKFHORUSA-N	1	0	258.255	0.589	40	30		CCEBRO
NC(=[NH2+])S[C@H]1Sc2ccccc2N(O)C1=O	ZINC000104876942	389084594	/nfs/dbraw/zinc/08/45/94/389084594.db2.gz	BMHOGVOZNNRDAQ-MRVPVSSYSA-O	1	0	256.332	0.938	40	30		CCEBRO
C=CC[N@@H+]1CC[C@H]2OCC[C@@]2(C(=O)N2CCOCC2)C1	ZINC000096038727	185069202	/nfs/dbraw/zinc/06/92/02/185069202.db2.gz	CQYHUUUYMSGXJM-UKRRQHHQSA-N	1	0	280.368	0.512	40	30		CCEBRO
O=C(NCC1CC[NH2+]CC1)c1ccc(/C=N/O)nc1	ZINC000020060180	348077054	/nfs/dbraw/zinc/07/70/54/348077054.db2.gz	BYIPXWQSMYWXMX-RQZCQDPDSA-N	1	0	262.313	0.619	40	30		CCEBRO
COc1ccc(-c2c[n+](CC(N)=O)c3n2CCC3)cc1	ZINC000006846128	170248486	/nfs/dbraw/zinc/24/84/86/170248486.db2.gz	VGARCFITFKZKFN-UHFFFAOYSA-O	1	0	272.328	0.883	40	30		CCEBRO
N#Cc1ccc(NC(=O)C[NH2+]CCN2CCOCC2)cc1	ZINC000022584084	171392589	/nfs/dbraw/zinc/39/25/89/171392589.db2.gz	SPRMRAHIJLWNQD-UHFFFAOYSA-N	1	0	288.351	0.419	40	30		CCEBRO
C[NH+]1CCN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)CC1	ZINC000225869135	352016399	/nfs/dbraw/zinc/01/63/99/352016399.db2.gz	MOJOJKLYGQTYSX-ZDUSSCGKSA-N	1	0	289.383	0.873	40	30		CCEBRO
N#C[C@H]1CC[C@@H](C#N)N1C(=O)C[NH2+]C1(CO)CCCC1	ZINC000013687371	526513720	/nfs/dbraw/zinc/51/37/20/526513720.db2.gz	VZOVKVCGZDERPK-TXEJJXNPSA-N	1	0	276.340	0.288	40	30	in-vitro	CCEBRO
COCCCNC(=[NH2+])Nc1ncccc1[N+](=O)[O-]	ZINC000225242211	352001224	/nfs/dbraw/zinc/00/12/24/352001224.db2.gz	BFQSWTBGXNHHOF-UHFFFAOYSA-N	1	0	253.262	0.753	40	30		CCEBRO
C=CC[N@@H+]1CC[C@H](O)[C@@H](n2cnc3c2ncnc3N)CC1	ZINC000257282625	190026081	/nfs/dbraw/zinc/02/60/81/190026081.db2.gz	OUNUIGCGDHDVNB-QWRGUYRKSA-N	1	0	288.355	0.592	40	30		CCEBRO
C=CCN1CCOC[C@]2(C[N@H+](CC3CC3)CCO2)C1	ZINC000096049801	389043323	/nfs/dbraw/zinc/04/33/23/389043323.db2.gz	JYEJYLBJQKJQTO-OAHLLOKOSA-N	1	0	266.385	0.986	40	30		CCEBRO
C=CCN(CC(N)=[NH2+])S(=O)(=O)c1ccccc1	ZINC000217350389	351946765	/nfs/dbraw/zinc/94/67/65/351946765.db2.gz	BQWDAVAWCAOPSN-UHFFFAOYSA-N	1	0	253.327	0.799	40	30		CCEBRO
C=CCO[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)CC[N@@H+]2C1	ZINC000096183215	389048477	/nfs/dbraw/zinc/04/84/77/389048477.db2.gz	BDGVPJCSJUSXBT-LSDHHAIUSA-N	1	0	276.384	0.881	40	30		CCEBRO
CC#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)c1ccccn1	ZINC000001641852	347958755	/nfs/dbraw/zinc/95/87/55/347958755.db2.gz	FRHRRFHZXFZKJA-MRXNPFEDSA-N	1	0	288.347	0.930	40	30		CCEBRO
C#CCN(C)C(=O)[C@@H]1CCC[N@H+]1[C@H](CC(C)C)C(=O)NC	ZINC000096112952	185100974	/nfs/dbraw/zinc/10/09/74/185100974.db2.gz	GEFJAARDYQRPJJ-UONOGXRCSA-N	1	0	293.411	0.703	40	30	biogenic,in-vitro	CCEBRO
CC[NH+]1CCN(c2c(N)cc(C#N)n2CCOC)CC1	ZINC000225870015	352016718	/nfs/dbraw/zinc/01/67/18/352016718.db2.gz	FLEBSYBRDQLUGT-UHFFFAOYSA-N	1	0	277.372	0.730	40	30		CCEBRO
CN(C)C(=[N+](C)C)n1n[n+]([O-])c2cc(Cl)ccc21	ZINC000008700952	388764962	/nfs/dbraw/zinc/76/49/62/388764962.db2.gz	TZQKHFZRFSOXBM-UHFFFAOYSA-N	1	0	268.728	0.361	40	30		CCEBRO
CN(C)/C=N\c1nc(=O)n([C@@H]2CC[C@H](CO)O2)cc1F	ZINC000005813434	170142568	/nfs/dbraw/zinc/14/25/68/170142568.db2.gz	LKKYOIXMDARFKF-RRFJWJFESA-N	1	0	284.291	0.274	40	30		CCEBRO
CSC(=N)NN=CC(=CNNC(=[NH2+])SC)[N+](=O)[O-]	ZINC001559625651	926934272	/nfs/dbraw/zinc/93/42/72/926934272.db2.gz	JBHZBPGXXNZPJA-QFZUYMQKSA-N	1	0	291.362	0.378	40	30		CCEBRO
[NH2+]=C(NC[C@H]1CCCO1)Nc1ccc([N+](=O)[O-])cn1	ZINC000225234789	352000958	/nfs/dbraw/zinc/00/09/58/352000958.db2.gz	GYZLKNBKRPOQGY-SECBINFHSA-N	1	0	265.273	0.895	40	30		CCEBRO
COCCn1nnc2c1CCN([C@H]1CC[C@H](C#N)C1)C2	ZINC000328752854	389135613	/nfs/dbraw/zinc/13/56/13/389135613.db2.gz	DBIRVPWKXJGYML-RYUDHWBXSA-N	1	0	275.356	0.975	40	30		CCEBRO
c1cc(CCN=NC2=[NH+]CCCN2)cc2c1OCO2	ZINC000006513363	170208457	/nfs/dbraw/zinc/20/84/57/170208457.db2.gz	HBCPONUTWFCOKU-FRKPEAEDSA-N	1	0	260.297	0.883	40	30		CCEBRO
NC(=O)C=C(N)[NH2+]Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000016385213	326849869	/nfs/dbraw/zinc/84/98/69/326849869.db2.gz	WVXPISXXQXMKPD-UHFFFAOYSA-N	1	0	271.664	0.808	40	30		CCEBRO
N=C(NC(N)=[NH2+])Nc1c(F)c(F)c(F)c(F)c1F	ZINC000001561460	347956227	/nfs/dbraw/zinc/95/62/27/347956227.db2.gz	ALIACFZWNBCOSI-UHFFFAOYSA-N	1	0	267.161	0.811	40	30	in-vitro	CCEBRO
NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1	ZINC000001726996	347961559	/nfs/dbraw/zinc/96/15/59/347961559.db2.gz	ZNMGYGFBMGMXOA-UHFFFAOYSA-O	1	0	256.285	0.712	40	30		CCEBRO
COC(CNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1)OC	ZINC000225232883	352001336	/nfs/dbraw/zinc/00/13/36/352001336.db2.gz	MXEABUPJEHAIGA-UHFFFAOYSA-N	1	0	269.261	0.335	40	30		CCEBRO
C[n+]1cc(C(=O)NCCC[NH+](C)C)ccc1/C=N\[O-]	ZINC000019720948	348068628	/nfs/dbraw/zinc/06/86/28/348068628.db2.gz	GYIDKOGHDPYABU-UHFFFAOYSA-O	1	0	265.337	0.001	40	30		CCEBRO
NC(=[NH2+])NN=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000006444500	170201874	/nfs/dbraw/zinc/20/18/74/170201874.db2.gz	MQRIMSVRPUJYGV-OVCLIPMQSA-N	1	0	276.300	0.802	40	30		CCEBRO
[NH3+][C@H]1CO[S@](=O)O[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004477522	295342478	/nfs/dbraw/zinc/34/24/78/295342478.db2.gz	YVIPBFMAZYCJJP-IRWWLHRVSA-N	1	0	258.255	0.589	40	30		CCEBRO
O=C1C=C(NCC[NH2+]CCO)C(=O)c2ccccc21	ZINC000104202460	349711997	/nfs/dbraw/zinc/71/19/97/349711997.db2.gz	OFVPQHPTRXUNRK-UHFFFAOYSA-N	1	0	260.293	0.121	40	30		CCEBRO
CCCCCCCCC[N@@H+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	ZINC000001552264	347955811	/nfs/dbraw/zinc/95/58/11/347955811.db2.gz	FTSCEGKYKXESFF-XGUBFFRZSA-N	1	0	289.416	0.496	40	30		CCEBRO
C[n+]1cc(C(=O)NCCCC[N+](C)(C)C)ccc1/C=N/[O-]	ZINC000001791555	533592224	/nfs/dbraw/zinc/59/22/24/533592224.db2.gz	UQYQIAQAVIGJHM-UHFFFAOYSA-P	1	0	294.399	0.535	40	30		CCEBRO
CC#C[C@@](O)(C(=O)OC1CC[NH+](C)CC1)c1ccccn1	ZINC000005498665	170104901	/nfs/dbraw/zinc/10/49/01/170104901.db2.gz	FRHRRFHZXFZKJA-INIZCTEOSA-N	1	0	288.347	0.930	40	30		CCEBRO
O=S1(=O)CC[C@@H]([NH2+]CC/N=C/c2ccoc2)C1	ZINC000005906400	170153281	/nfs/dbraw/zinc/15/32/81/170153281.db2.gz	YEQHGHBKPVTYLV-LAPSENCUSA-N	1	0	256.327	0.475	40	30		CCEBRO
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CC[NH3+]	ZINC000016757444	348050875	/nfs/dbraw/zinc/05/08/75/348050875.db2.gz	HXNPWDPLFAVGHK-UHFFFAOYSA-N	1	0	257.297	0.034	40	30		CCEBRO
C=CCn1c(CCN2CC[NH+](C)CC2)n[nH]c1=S	ZINC000041689984	348258431	/nfs/dbraw/zinc/25/84/31/348258431.db2.gz	SGVKPDMMMOKFDJ-UHFFFAOYSA-N	1	0	267.402	0.917	40	30		CCEBRO
COc1ccc(/C=N/CC[NH2+][C@H]2CCS(=O)(=O)C2)cc1	ZINC000005675677	170127073	/nfs/dbraw/zinc/12/70/73/170127073.db2.gz	MYGBQICBORUSDU-LERPTODRSA-N	1	0	296.392	0.891	40	30		CCEBRO
CC(CN=Nc1ccc([N+](=O)[O-])cc1)N=NC(N)=[NH2+]	ZINC000104191865	349711347	/nfs/dbraw/zinc/71/13/47/349711347.db2.gz	FTYBMBLPKGJWKM-POIBIGJCSA-N	1	0	263.261	0.851	40	30		CCEBRO
C[N@@H+]1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1	ZINC000044018777	348316185	/nfs/dbraw/zinc/31/61/85/348316185.db2.gz	VGZMXKZYNPYQFQ-SECBINFHSA-N	1	0	261.329	0.838	40	30		CCEBRO
C=CC[N@@H+]1CC[C@H]2O[C@@H](C(=O)N3CCOCC3)CC[C@H]21	ZINC000096187248	389048337	/nfs/dbraw/zinc/04/83/37/389048337.db2.gz	VLBMVGWXYOIHRG-MGPQQGTHSA-N	1	0	280.368	0.653	40	30		CCEBRO
O=S1(=O)CC[C@@H]([NH2+]CC/N=C/c2ccccc2)C1	ZINC000005899272	170152144	/nfs/dbraw/zinc/15/21/44/170152144.db2.gz	HRUMLGVRBRKLOE-PCRWRXJSSA-N	1	0	266.366	0.882	40	30		CCEBRO
N#Cc1ccc(NCC[NH2+]CC(=O)N2CCC[C@H]2C#N)nc1	ZINC000026396245	526662334	/nfs/dbraw/zinc/66/23/34/526662334.db2.gz	VFFZWMWTUSXDCB-ZDUSSCGKSA-N	1	0	298.350	0.469	40	30	in-vitro	CCEBRO