smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C[C@@H]1C[N+]2(Cc3ccccc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21	ZINC000004520895	209138324	/nfs/dbraw/zinc/13/83/24/209138324.db2.gz	RTHFVUKMXCJYPA-HJFWVHQLSA-N	1	0	385.531	4.880	40	30		GJEBRO
C=CC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OCC)c1	ZINC000008254134	518952803	/nfs/dbraw/zinc/95/28/03/518952803.db2.gz	CPRHPMVKZAHUKR-UHFFFAOYSA-N	1	0	394.284	4.842	40	30		GJEBRO
C#CC[NH2+]C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(C)cc3)o2)C[C@H]1C(C)C	ZINC000030883158	560089686	/nfs/dbraw/zinc/08/96/86/560089686.db2.gz	LARBQGCDQVNNLW-FKBYEOEOSA-N	1	0	377.532	4.665	40	30	biogenic,in-vitro	GJEBRO
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)C[N+]#N)[C@@]4(C)CC[C@@H]32)C1	ZINC000004104855	560197063	/nfs/dbraw/zinc/19/70/63/560197063.db2.gz	WEPCVLCWHNPDFP-QTLDOONUSA-N	1	0	387.544	4.999	40	30	biogenic,in-vitro	GJEBRO
C=CCOc1c(Br)cc(C[NH2+]Cc2ccccc2Cl)cc1OC	ZINC000008470102	570221001	/nfs/dbraw/zinc/22/10/01/570221001.db2.gz	CAOKZLMJWIQTQQ-UHFFFAOYSA-N	1	0	396.712	4.966	40	30		GJEBRO
COc1ccc(/C=N\n2c3ccccc3c3ccccc32)cc1OCC[NH+](C)C	ZINC000001729963	570267672	/nfs/dbraw/zinc/26/76/72/570267672.db2.gz	UFUIDDYVXNTKHH-UQQQWYQISA-N	1	0	387.483	4.626	40	30		GJEBRO
N#Cc1nc(C(c2ccccc2)c2ccccc2)oc1NCC[NH+]1CCCCC1	ZINC000027562307	570971408	/nfs/dbraw/zinc/97/14/08/570971408.db2.gz	SQQTWVMYXGQVBT-UHFFFAOYSA-N	1	0	386.499	4.624	40	30		GJEBRO
C[N+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1	ZINC000001804494	203778701	/nfs/dbraw/zinc/77/87/01/203778701.db2.gz	UNBTXRCODKXEEN-QASNXKAYSA-N	1	0	394.538	4.931	40	30		GJEBRO
C[C@@H]1C(=O)[C@@](c2ccc(Br)s2)(C2CCCCC2)CC[N+]1(C)C	ZINC000001594095	203914530	/nfs/dbraw/zinc/91/45/30/203914530.db2.gz	XGINROOJRPNIDJ-FZKQIMNGSA-N	1	0	385.391	4.766	40	30		GJEBRO
C=CCSc1ccccc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1	ZINC000224526489	519078096	/nfs/dbraw/zinc/07/80/96/519078096.db2.gz	REDGXQSGCKTPGI-UHFFFAOYSA-N	1	0	380.557	4.881	40	30		GJEBRO
C[C@H]1C(=O)[C@](c2ccc(Br)s2)(C2CCCCC2)CC[N+]1(C)C	ZINC000001594092	209333249	/nfs/dbraw/zinc/33/32/49/209333249.db2.gz	XGINROOJRPNIDJ-UGSOOPFHSA-N	1	0	385.391	4.766	40	30		GJEBRO
CCCCCCC[NH2+]Cc1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1	ZINC000105346327	528134747	/nfs/dbraw/zinc/13/47/47/528134747.db2.gz	BLBKGNPATXGROE-UHFFFAOYSA-N	1	0	387.476	4.580	40	30		GJEBRO
O=C(/C=C/[n+]1cccc(Cc2ccccc2)c1)c1ccc(Br)cc1	ZINC000005279175	570433298	/nfs/dbraw/zinc/43/32/98/570433298.db2.gz	XHISVXFFHBFRJK-WYMLVPIESA-N	1	0	379.277	4.681	40	30		GJEBRO
C#CCOc1c(Br)cc(C[NH2+][C@@H](C)c2ccccc2)cc1OCC	ZINC000036612621	518315253	/nfs/dbraw/zinc/31/52/53/518315253.db2.gz	UGAFCNAWUKPYNY-HNNXBMFYSA-N	1	0	388.305	4.711	40	30		GJEBRO
C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21	ZINC000250529422	519302369	/nfs/dbraw/zinc/30/23/69/519302369.db2.gz	RTHFVUKMXCJYPA-YEONGNJVSA-N	1	0	385.531	4.880	40	30		GJEBRO
CCc1cccc(CC)c1NC(Nc1c(CC)cccc1CC)=[NH+]CCN1CC1	ZINC000001667823	570266702	/nfs/dbraw/zinc/26/67/02/570266702.db2.gz	WYZNEBIXPCDBPL-UHFFFAOYSA-N	1	0	392.591	4.941	40	30		GJEBRO
C=CCn1ncc(CN(Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C	ZINC000019216539	570282129	/nfs/dbraw/zinc/28/21/29/570282129.db2.gz	LVBASNODUQRSIP-UHFFFAOYSA-N	1	0	384.568	4.590	40	30		GJEBRO
C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1	ZINC000039762154	570446016	/nfs/dbraw/zinc/44/60/16/570446016.db2.gz	OSTYWAWHMOCSHW-UHFFFAOYSA-N	1	0	384.907	4.756	40	30		GJEBRO
CN(NC(=CN=Nc1ccccc1)C=[NH+]N(C)c1ccccc1)c1ccccc1	ZINC000100954983	231008814	/nfs/dbraw/zinc/00/88/14/231008814.db2.gz	YKJBLFNLWXENGX-HGJJJYCWSA-N	1	0	384.487	4.699	40	30		GJEBRO
CCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	ZINC000017337299	520060427	/nfs/dbraw/zinc/06/04/27/520060427.db2.gz	NRQDIJMGRGMJSE-SXWKCWPCSA-N	1	0	382.609	4.808	40	30		GJEBRO
COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC	ZINC000013510132	523437728	/nfs/dbraw/zinc/43/77/28/523437728.db2.gz	CUJQKPIQOCCCCD-OLOMBUGUSA-N	1	0	394.559	4.811	40	30		GJEBRO
Cc1ccc(CCC[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1	ZINC000585295204	570718429	/nfs/dbraw/zinc/71/84/29/570718429.db2.gz	PRJVIFVRIWGKRK-QFIPXVFZSA-N	1	0	387.487	4.763	40	30		GJEBRO
COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1OC	ZINC000013510138	523438436	/nfs/dbraw/zinc/43/84/36/523438436.db2.gz	CUJQKPIQOCCCCD-YMKSCNMDSA-N	1	0	394.559	4.811	40	30		GJEBRO
C[C@@H]1CN(Cc2ccccc2F)CC[N@@H+]1Cc1ccc(C#Cc2ccccc2)cc1	ZINC000057731490	525015340	/nfs/dbraw/zinc/01/53/40/525015340.db2.gz	ZLIJMLXQVBSZFM-JOCHJYFZSA-N	1	0	398.525	4.932	40	30		GJEBRO
CCCCCCCCCCCCCCCCC1=C(C(=O)OC)NC(N)=[NH+][C@H]1O	ZINC000104274688	570300452	/nfs/dbraw/zinc/30/04/52/570300452.db2.gz	LGKURTRDLRZUFD-FQEVSTJZSA-N	1	0	395.588	4.731	40	30		GJEBRO
Cc1ccc(C(C)C)c(OCc2nn(CC(=O)C(C)(C)C)c3[n+]2CCCCC3)c1	ZINC000006501698	526249141	/nfs/dbraw/zinc/24/91/41/526249141.db2.gz	GGOVXEZDTVPHCM-UHFFFAOYSA-N	1	0	398.571	4.523	40	30		GJEBRO
O=C(C[N+]1(CCc2ccccc2)CCOCC1)c1ccc(-c2ccccc2)cc1	ZINC000004777982	527189597	/nfs/dbraw/zinc/18/95/97/527189597.db2.gz	KZBCHNCHWOMJTQ-UHFFFAOYSA-N	1	0	386.515	4.626	40	30		GJEBRO
CC1=C[C@@H](C[N@H+](C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1	ZINC000030882805	560089673	/nfs/dbraw/zinc/08/96/73/560089673.db2.gz	SCMJVHDBYPPNOP-FKBYEOEOSA-N	1	0	392.547	4.979	40	30	biogenic,in-vitro	GJEBRO
Cc1ccc([C@H](Cc2ccsc2)[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)nc1	ZINC000019215484	570282148	/nfs/dbraw/zinc/28/21/48/570282148.db2.gz	DIZHTOKAJSMUCQ-QHCPKHFHSA-N	1	0	390.552	4.648	40	30		GJEBRO
O=C(C[n+]1cccc(C(=O)Nc2ccccc2)c1)c1ccc(-c2ccccc2)cc1	ZINC000001955988	570587078	/nfs/dbraw/zinc/58/70/78/570587078.db2.gz	CFTHDRGSIALRLP-UHFFFAOYSA-O	1	0	393.466	4.776	40	30		GJEBRO
CCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C	ZINC000038153444	520060573	/nfs/dbraw/zinc/06/05/73/520060573.db2.gz	NRQDIJMGRGMJSE-QTEQDKRBSA-N	1	0	382.609	4.808	40	30		GJEBRO
Cc1ccc(C(=O)C(C(=S)Nc2cccc(Cl)c2)[n+]2ccccc2)cc1	ZINC000017025371	526012937	/nfs/dbraw/zinc/01/29/37/526012937.db2.gz	HCVIDAFMHPONNI-UHFFFAOYSA-O	1	0	381.908	4.987	40	30		GJEBRO
CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CCCCCC3)sc2C1	ZINC000014194715	570295342	/nfs/dbraw/zinc/29/53/42/570295342.db2.gz	ORZOIMQPXDRABH-INIZCTEOSA-N	1	0	387.593	4.975	40	30		GJEBRO
C[N+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1	ZINC000001804490	203777972	/nfs/dbraw/zinc/77/79/72/203777972.db2.gz	UNBTXRCODKXEEN-WIZGVZBGSA-N	1	0	394.538	4.931	40	30		GJEBRO
C=CCn1cc(C[N@H+]2CCN(Cc3ccccc3F)C[C@H]2C)c2ccccc21	ZINC000057731473	519277273	/nfs/dbraw/zinc/27/72/73/519277273.db2.gz	UUWKZDMNRYJPFN-LJQANCHMSA-N	1	0	377.507	4.673	40	30		GJEBRO
C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21	ZINC000012959281	570948002	/nfs/dbraw/zinc/94/80/02/570948002.db2.gz	RTHFVUKMXCJYPA-GUZBUDQHSA-N	1	0	385.531	4.880	40	30		GJEBRO
C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1	ZINC000039759512	570450104	/nfs/dbraw/zinc/45/01/04/570450104.db2.gz	QRQMRLGFTYYWIU-UHFFFAOYSA-N	1	0	384.907	4.756	40	30		GJEBRO
C=C[C@@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21	ZINC000002572141	570481147	/nfs/dbraw/zinc/48/11/47/570481147.db2.gz	RTHFVUKMXCJYPA-CMKRKMKRSA-N	1	0	385.531	4.880	40	30		GJEBRO
C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21	ZINC000001320126	570942548	/nfs/dbraw/zinc/94/25/48/570942548.db2.gz	RTHFVUKMXCJYPA-ZOJANREWSA-N	1	0	385.531	4.880	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1	ZINC000005807723	521723575	/nfs/dbraw/zinc/72/35/75/521723575.db2.gz	YEYLFNINCAFXLC-FEEMEASMSA-N	1	0	389.539	4.672	40	30		GJEBRO
C[NH+](C)CCC(=CCc1ccccc1)N=Nc1c(F)c(F)c(F)c(F)c1F	ZINC000005888831	524050393	/nfs/dbraw/zinc/05/03/93/524050393.db2.gz	MWGDFAJJQLTKSL-HOEIACMUSA-N	1	0	383.364	4.815	40	30		GJEBRO
COc1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1OCC[NH+](C)C	ZINC000001729964	570267582	/nfs/dbraw/zinc/26/75/82/570267582.db2.gz	UFUIDDYVXNTKHH-KOEQRZSOSA-N	1	0	387.483	4.626	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C/c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1	ZINC000104317431	570301255	/nfs/dbraw/zinc/30/12/55/570301255.db2.gz	HZOCZWZBYRGSCV-LKPPXKMKSA-N	1	0	389.539	4.672	40	30		GJEBRO
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CC[NH+](C(C)C)CC1	ZINC000585166494	570994282	/nfs/dbraw/zinc/99/42/82/570994282.db2.gz	OPJKMGDFKCJPTB-UHFFFAOYSA-N	1	0	394.534	4.828	40	30		GJEBRO
C=CCOc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)cc1	ZINC000030940494	209179511	/nfs/dbraw/zinc/17/95/11/209179511.db2.gz	YFKZBWADHKERKI-GOSISDBHSA-N	1	0	384.907	4.756	40	30		GJEBRO
C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21	ZINC000005382884	209140202	/nfs/dbraw/zinc/14/02/02/209140202.db2.gz	RTHFVUKMXCJYPA-VFIWSVSYSA-N	1	0	385.531	4.880	40	30		GJEBRO
C=CCn1ncc(CN(Cc2ccccc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1C	ZINC000012186670	570235984	/nfs/dbraw/zinc/23/59/84/570235984.db2.gz	QITNRQCFZMRORT-UHFFFAOYSA-N	1	0	380.580	4.689	40	30		GJEBRO
N#Cc1ccc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3cccc4[nH]ccc43)n2)cn1	ZINC000585295312	570278676	/nfs/dbraw/zinc/27/86/76/570278676.db2.gz	UMFRITHFILRQBU-HSZRJFAPSA-N	1	0	394.482	4.910	40	30		GJEBRO
CCCCCCCC[NH2+]Cc1ccc(OCC(=O)NC(C)(C)C)c(OCC)c1	ZINC000102561837	520038089	/nfs/dbraw/zinc/03/80/89/520038089.db2.gz	GAHWXRGRHGREMU-UHFFFAOYSA-N	1	0	392.584	4.829	40	30		GJEBRO
C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1	ZINC000008470185	570220912	/nfs/dbraw/zinc/22/09/12/570220912.db2.gz	DJBRQQNUDUSRBP-UHFFFAOYSA-N	1	0	396.712	4.966	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C\c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1	ZINC000104317426	570301141	/nfs/dbraw/zinc/30/11/41/570301141.db2.gz	HZOCZWZBYRGSCV-BNJOWKJMSA-N	1	0	389.539	4.672	40	30		GJEBRO
C=CCSc1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCCC1	ZINC000224841808	570435413	/nfs/dbraw/zinc/43/54/13/570435413.db2.gz	BQPHIIIFTJYHTO-UHFFFAOYSA-N	1	0	380.557	4.881	40	30		GJEBRO
Cc1ccc(CCC[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1	ZINC000585295203	570717183	/nfs/dbraw/zinc/71/71/83/570717183.db2.gz	PRJVIFVRIWGKRK-JOCHJYFZSA-N	1	0	387.487	4.763	40	30		GJEBRO
COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1OC	ZINC000004729025	570991259	/nfs/dbraw/zinc/99/12/59/570991259.db2.gz	CUJQKPIQOCCCCD-NOCVOGCJSA-N	1	0	394.559	4.811	40	30		GJEBRO
C[N+](C)(C)/C(=N/C(=S)Nc1ccccc1F)c1cc(Cl)cc(Cl)c1	ZINC000016158834	717112145	/nfs/dbraw/zinc/11/21/45/717112145.db2.gz	ABSLRZYIDQTGOC-CJLVFECKSA-O	1	0	385.315	4.982	40	30		GJEBRO
C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CC[NH+](CC2CC2)CC1	ZINC000257313598	570447500	/nfs/dbraw/zinc/44/75/00/570447500.db2.gz	UTHYZLWVFHFPQB-UHFFFAOYSA-N	1	0	388.555	4.691	40	30		GJEBRO
CCN(CC)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)cc1Br	ZINC000005736553	570454069	/nfs/dbraw/zinc/45/40/69/570454069.db2.gz	SNQDSGIZIMZASA-XDHOZWIPSA-N	1	0	391.269	4.650	40	30		GJEBRO
N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3ccc4[nH]ccc4c3)n2)cn1	ZINC000585295294	570717063	/nfs/dbraw/zinc/71/70/63/570717063.db2.gz	TXUOQTIJNGHNFR-QHCPKHFHSA-N	1	0	394.482	4.910	40	30		GJEBRO
N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3cc4ccccc4[nH]3)n2)cn1	ZINC000585295417	570718266	/nfs/dbraw/zinc/71/82/66/570718266.db2.gz	YQRBDVKJMDNUCM-QHCPKHFHSA-N	1	0	394.482	4.910	40	30		GJEBRO
C=CCOc1cccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)c1	ZINC000030940665	209179747	/nfs/dbraw/zinc/17/97/47/209179747.db2.gz	IQZKSHZSSJGOBQ-GOSISDBHSA-N	1	0	384.907	4.756	40	30		GJEBRO
C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21	ZINC000004520896	209138552	/nfs/dbraw/zinc/13/85/52/209138552.db2.gz	RTHFVUKMXCJYPA-HIVSHNMNSA-N	1	0	385.531	4.880	40	30		GJEBRO
C[NH+](C)CCC(=CCc1ccccc1)N=Nc1c(F)c(F)c(F)c(F)c1F	ZINC000017194750	524050508	/nfs/dbraw/zinc/05/05/08/524050508.db2.gz	MWGDFAJJQLTKSL-WJKZTMFLSA-N	1	0	383.364	4.815	40	30		GJEBRO
N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3cccc4[nH]ccc43)n2)cn1	ZINC000585295313	570718645	/nfs/dbraw/zinc/71/86/45/570718645.db2.gz	UMFRITHFILRQBU-QHCPKHFHSA-N	1	0	394.482	4.910	40	30		GJEBRO
COc1ccc(C=NNc2cc(C)[nH+]c3cc4c(cc23)OCO4)c2ccccc12	ZINC000013208328	210055495	/nfs/dbraw/zinc/05/54/95/210055495.db2.gz	CKOMSNKOFOULQF-WYMPLXKRSA-N	1	0	385.423	4.880	40	30		GJEBRO
CCCCCCCCCCCOc1cccc(N2C(=N)NC(=[NH2+])NC2(C)C)c1	ZINC000001609236	209333845	/nfs/dbraw/zinc/33/38/45/209333845.db2.gz	QPXDTEXOMMULLS-UHFFFAOYSA-N	1	0	387.572	4.782	40	30		GJEBRO
C#CC[N@@H+](C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@H]1C(C)C	ZINC000096617450	518254403	/nfs/dbraw/zinc/25/44/03/518254403.db2.gz	UDHVVHDUEDKCHO-ZJOUEHCJSA-N	1	0	395.522	4.838	40	30	biogenic,in-vitro	GJEBRO
C[C@@H]1C(=O)[C@](c2ccc(Br)s2)(C2CCCCC2)CC[N+]1(C)C	ZINC000001594093	570265702	/nfs/dbraw/zinc/26/57/02/570265702.db2.gz	XGINROOJRPNIDJ-ACJLOTCBSA-N	1	0	385.391	4.766	40	30		GJEBRO
O/N=C1\CCC=CCC[C@H]1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000023468938	570363315	/nfs/dbraw/zinc/36/33/15/570363315.db2.gz	WVTXFAAZYZLSMW-NTTWBBESSA-N	1	0	389.543	4.723	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C\c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1	ZINC000008665811	570537146	/nfs/dbraw/zinc/53/71/46/570537146.db2.gz	FRUBACZOYHZTKA-UKBJSLCMSA-N	1	0	389.539	4.672	40	30		GJEBRO
C=CCOc1c(Br)cc(C[NH2+]Cc2ccc(C)cc2)cc1OC	ZINC000007538254	571045850	/nfs/dbraw/zinc/04/58/50/571045850.db2.gz	WTCCCRCQZGIEMF-UHFFFAOYSA-N	1	0	376.294	4.621	40	30		GJEBRO
CCCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	ZINC000017337295	520060263	/nfs/dbraw/zinc/06/02/63/520060263.db2.gz	NRQDIJMGRGMJSE-MIZPHKNDSA-N	1	0	382.609	4.808	40	30		GJEBRO
C[NH+](C)CCC(=CCc1ccccc1)N=Nc1c(F)c(F)c(F)c(F)c1F	ZINC000017194753	524050299	/nfs/dbraw/zinc/05/02/99/524050299.db2.gz	MWGDFAJJQLTKSL-KFKOHWMFSA-N	1	0	383.364	4.815	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C\c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1	ZINC000059365230	521723754	/nfs/dbraw/zinc/72/37/54/521723754.db2.gz	YEYLFNINCAFXLC-UKBJSLCMSA-N	1	0	389.539	4.672	40	30		GJEBRO
CCCc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1	ZINC000585295282	570275306	/nfs/dbraw/zinc/27/53/06/570275306.db2.gz	SSVCZXJRRWXOHU-JOCHJYFZSA-N	1	0	387.487	4.974	40	30		GJEBRO
C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc21	ZINC000245224143	570372593	/nfs/dbraw/zinc/37/25/93/570372593.db2.gz	RTHFVUKMXCJYPA-LUZGDSNYSA-N	1	0	385.531	4.880	40	30		GJEBRO
N#Cc1ccc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3cc4ccccc4[nH]3)n2)cn1	ZINC000585295416	570717340	/nfs/dbraw/zinc/71/73/40/570717340.db2.gz	YQRBDVKJMDNUCM-HSZRJFAPSA-N	1	0	394.482	4.910	40	30		GJEBRO
COc1ccc(/C=N/CC[C@@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1OC	ZINC000004729026	570991497	/nfs/dbraw/zinc/99/14/97/570991497.db2.gz	CUJQKPIQOCCCCD-IXJZBSLMSA-N	1	0	394.559	4.811	40	30		GJEBRO
C=CCN1CCc2cc(C[N@@H+](Cc3ccncc3)Cc3ccc(OC)cc3)ccc21	ZINC000013570267	518869517	/nfs/dbraw/zinc/86/95/17/518869517.db2.gz	MCGPKQODSMSWMF-UHFFFAOYSA-N	1	0	399.538	4.841	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1	ZINC000059365232	521723529	/nfs/dbraw/zinc/72/35/29/521723529.db2.gz	YEYLFNINCAFXLC-HDCGCMCLSA-N	1	0	389.539	4.672	40	30		GJEBRO
CCCC1=C(c2ccc(O)cc2)N(c2ccc(O)cc2)[NH2+]C1=C1C=CC(=O)C=C1	ZINC000013121898	528065090	/nfs/dbraw/zinc/06/50/90/528065090.db2.gz	UOSWGERPQQOSHS-UHFFFAOYSA-N	1	0	386.451	4.583	40	30		GJEBRO
C=CCOc1c(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(C)cc2)C3)cccc1OC	ZINC000012345904	570236688	/nfs/dbraw/zinc/23/66/88/570236688.db2.gz	DGRTUJASLHDSSW-OFFJZUQKSA-N	1	0	393.527	4.583	40	30		GJEBRO
C=CCOc1cccc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)c1	ZINC000030940668	212110074	/nfs/dbraw/zinc/11/00/74/212110074.db2.gz	IQZKSHZSSJGOBQ-SFHVURJKSA-N	1	0	384.907	4.756	40	30		GJEBRO
CCCCCCCCCCCC[NH+](CCOCCOC)CCOCCOC	ZINC000100923563	208383984	/nfs/dbraw/zinc/38/39/84/208383984.db2.gz	ITZHRACUOGMBQY-UHFFFAOYSA-N	1	0	389.621	4.535	40	30		GJEBRO
C#CCOc1c(Br)cc(C[NH2+][C@H](C)c2ccccc2)cc1OCC	ZINC000036612622	518314417	/nfs/dbraw/zinc/31/44/17/518314417.db2.gz	UGAFCNAWUKPYNY-OAHLLOKOSA-N	1	0	388.305	4.711	40	30		GJEBRO
C/C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(O)cc1	ZINC000096401899	518449547	/nfs/dbraw/zinc/44/95/47/518449547.db2.gz	LPEYTAJPKBARRB-ITYLOYPMSA-N	1	0	383.495	4.504	40	30		GJEBRO
C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1	ZINC000008253974	518953713	/nfs/dbraw/zinc/95/37/13/518953713.db2.gz	HAPFSWXTFYYXAI-UHFFFAOYSA-N	1	0	394.284	4.842	40	30		GJEBRO
C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc4cccnc4[nH]3)C2)cc(OC)c1OC	ZINC000019549463	519129067	/nfs/dbraw/zinc/12/90/67/519129067.db2.gz	FWAOPUPUEDJFAP-HXUWFJFHSA-N	1	0	391.515	4.688	40	30		GJEBRO
C=CCc1ccccc1OCc1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)o1	ZINC000027983985	519147362	/nfs/dbraw/zinc/14/73/62/519147362.db2.gz	PWVNUBRZSLARJL-UHFFFAOYSA-N	1	0	396.531	4.626	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C\c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1	ZINC000059365229	521723806	/nfs/dbraw/zinc/72/38/06/521723806.db2.gz	YEYLFNINCAFXLC-ZOHNSAKHSA-N	1	0	389.539	4.672	40	30		GJEBRO
C[NH+](C)CCC(=CCc1ccccc1)N=Nc1c(F)c(F)c(F)c(F)c1F	ZINC000017194747	524050186	/nfs/dbraw/zinc/05/01/86/524050186.db2.gz	MWGDFAJJQLTKSL-LLBWCDFTSA-N	1	0	383.364	4.815	40	30		GJEBRO
CN(N=C(/C=N/N(C)c1ccccc1)/C=[NH+]/N(C)c1ccccc1)c1ccccc1	ZINC000001603905	570265697	/nfs/dbraw/zinc/26/56/97/570265697.db2.gz	LNTNHRWHOBVRQC-FQHZWJPGSA-N	1	0	398.514	4.723	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C\c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1	ZINC000104316012	570301292	/nfs/dbraw/zinc/30/12/92/570301292.db2.gz	FRUBACZOYHZTKA-ZOHNSAKHSA-N	1	0	389.539	4.672	40	30		GJEBRO
C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1	ZINC000039757477	570449176	/nfs/dbraw/zinc/44/91/76/570449176.db2.gz	IYQXYAKGKDGSEL-UHFFFAOYSA-N	1	0	384.907	4.756	40	30		GJEBRO
C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc4cccnc4[nH]3)C2)cc(OC)c1OC	ZINC000019549465	519130315	/nfs/dbraw/zinc/13/03/15/519130315.db2.gz	FWAOPUPUEDJFAP-FQEVSTJZSA-N	1	0	391.515	4.688	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C/c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1	ZINC000005807725	521723839	/nfs/dbraw/zinc/72/38/39/521723839.db2.gz	FRUBACZOYHZTKA-FEEMEASMSA-N	1	0	389.539	4.672	40	30		GJEBRO
Cc1ccc(C2[N+](=O)[C@@]3(CCCCC3N=Nc3ccccc3)N(O)C2(C)C)cc1	ZINC000058158079	524236650	/nfs/dbraw/zinc/23/66/50/524236650.db2.gz	YIRGNOBDSYOGJW-BJHAJFLLSA-N	1	0	392.503	4.516	40	30		GJEBRO
C=CC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1	ZINC000008470391	570220964	/nfs/dbraw/zinc/22/09/64/570220964.db2.gz	CWAGSYGIJGXJHB-UHFFFAOYSA-N	1	0	396.712	4.966	40	30		GJEBRO
C=CCOc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)cc1	ZINC000030940497	570311424	/nfs/dbraw/zinc/31/14/24/570311424.db2.gz	YFKZBWADHKERKI-SFHVURJKSA-N	1	0	384.907	4.756	40	30		GJEBRO
O=C(/C=C/[n+]1cccc(Cc2ccccc2)c1)c1cccc(Br)c1	ZINC000005683581	527599298	/nfs/dbraw/zinc/59/92/98/527599298.db2.gz	NVARKMWGIMXLBG-ACCUITESSA-N	1	0	379.277	4.681	40	30		GJEBRO
CN(c1cc[nH+]cc1)c1ncccc1C(=O)Nc1ccc(C2(C#N)CCCC2)cc1	ZINC000299754599	570891756	/nfs/dbraw/zinc/89/17/56/570891756.db2.gz	ZVTRLYIHFBCHKT-UHFFFAOYSA-N	1	0	397.482	4.832	40	30		GJEBRO
C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CC[NH+](CC2CC2)CC1	ZINC000257230348	206287470	/nfs/dbraw/zinc/28/74/70/206287470.db2.gz	GBWWRPCTMSNLGW-UHFFFAOYSA-N	1	0	394.584	4.752	40	30		GJEBRO
C=CCC1(CC=C)CC[N@@H+]1Cc1nc(-c2cccnc2OC2CCCCC2)no1	ZINC000012365439	518689407	/nfs/dbraw/zinc/68/94/07/518689407.db2.gz	GWZFKAWVRGJTTJ-UHFFFAOYSA-N	1	0	394.519	4.940	40	30		GJEBRO
COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)=C2	ZINC000067665032	523021905	/nfs/dbraw/zinc/02/19/05/523021905.db2.gz	OAHKHCMAZTUDRX-UHFFFAOYSA-N	1	0	377.484	4.586	40	30	in-vitro	GJEBRO
O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C[NH+]2CCCCC2)cc1	ZINC000025449606	570414065	/nfs/dbraw/zinc/41/40/65/570414065.db2.gz	DOXGXVXTSFYJMX-UHFFFAOYSA-N	1	0	378.501	4.827	40	30		GJEBRO
N#Cc1ccc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3ccc4[nH]ccc4c3)n2)cn1	ZINC000585295293	570718737	/nfs/dbraw/zinc/71/87/37/570718737.db2.gz	TXUOQTIJNGHNFR-HSZRJFAPSA-N	1	0	394.482	4.910	40	30		GJEBRO
CCOc1ccccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1	ZINC000025425736	570751032	/nfs/dbraw/zinc/75/10/32/570751032.db2.gz	KANQLIWUKSHGSH-ZXVVBBHZSA-N	1	0	397.522	4.807	40	30		GJEBRO
CCCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	ZINC000008691029	717107137	/nfs/dbraw/zinc/10/71/37/717107137.db2.gz	NRQDIJMGRGMJSE-VIZSFHNOSA-N	1	0	382.609	4.808	40	30		GJEBRO
O=[N+]([O-])c1cccc(CO/[NH+]=C/c2ccc(N3CCCC3)c3ccccc23)c1	ZINC000408595894	231073032	/nfs/dbraw/zinc/07/30/32/231073032.db2.gz	XSGQASKXEGKGSE-HZHRSRAPSA-N	1	0	375.428	4.899	40	30		GJEBRO
Cc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(C)n1-c1cc[nH+]cc1	ZINC000408968148	231138511	/nfs/dbraw/zinc/13/85/11/231138511.db2.gz	ZRHFJEZOYHKHGL-DEDYPNTBSA-N	1	0	388.496	4.689	40	30		GJEBRO
C[C@H]1C(=O)[C@@](c2ccc(Br)s2)(C2CCCCC2)CC[N+]1(C)C	ZINC000001594094	212250482	/nfs/dbraw/zinc/25/04/82/212250482.db2.gz	XGINROOJRPNIDJ-SCLBCKFNSA-N	1	0	385.391	4.766	40	30		GJEBRO
COc1ccc(N2CC[NH+]([C@H]3CCCCCCCCCC/C3=N/O)CC2)cc1	ZINC000100964975	136189353	/nfs/dbraw/zinc/18/93/53/136189353.db2.gz	CJUWENNSCVVIAQ-FEYWKWKCSA-N	1	0	387.568	4.931	40	30		GJEBRO
C=CCOc1ccccc1C[NH+]1CCC(n2c(=O)oc3ccc(Cl)cc32)CC1	ZINC000019016106	519069860	/nfs/dbraw/zinc/06/98/60/519069860.db2.gz	SQROFCDKPQQMTF-UHFFFAOYSA-N	1	0	398.890	4.650	40	30		GJEBRO
C=CCSc1ccccc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1	ZINC000224687400	519077243	/nfs/dbraw/zinc/07/72/43/519077243.db2.gz	FBHYIARSHFMPKM-UHFFFAOYSA-N	1	0	380.557	4.881	40	30		GJEBRO
O/N=C1\CCC=CCC[C@@H]1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000022929173	570336232	/nfs/dbraw/zinc/33/62/32/570336232.db2.gz	WVTXFAAZYZLSMW-CTKFGXGKSA-N	1	0	389.543	4.723	40	30		GJEBRO
C#CCCCC(=O)N[C@H]1CC[C@H](OP(OCC)[NH+](C(C)C)C(C)C)CC1	ZINC000584566824	570940324	/nfs/dbraw/zinc/94/03/24/570940324.db2.gz	PAAKPYBWHGUKGA-WOOQGZDASA-N	1	0	384.501	4.616	40	30		GJEBRO
N#CC1(c2ccc(NC(=O)[C@H]3CCC[N@@H+](Cc4ccc(Cl)cc4)C3)cc2)CC1	ZINC000225904632	534576655	/nfs/dbraw/zinc/57/66/55/534576655.db2.gz	ORCOOYRJOHJAPF-SFHVURJKSA-N	1	0	393.918	4.746	40	30		GJEBRO
COc1ccc(NC/C(Nc2ccc(OC)cc2)=[NH+]/c2ccc(OC)cc2)cc1	ZINC000004235299	523464880	/nfs/dbraw/zinc/46/48/80/523464880.db2.gz	AWDUSCGXEXKSDU-UHFFFAOYSA-N	1	0	391.471	4.967	40	30		GJEBRO
CN(N=C(/C=N\N(C)c1ccccc1)/C=[NH+]\N(C)c1ccccc1)c1ccccc1	ZINC000104066161	523619804	/nfs/dbraw/zinc/61/98/04/523619804.db2.gz	LNTNHRWHOBVRQC-DQIQZUARSA-N	1	0	398.514	4.723	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C\c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1	ZINC000104317429	570301229	/nfs/dbraw/zinc/30/12/29/570301229.db2.gz	HZOCZWZBYRGSCV-BKGSZHHBSA-N	1	0	389.539	4.672	40	30		GJEBRO
C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21	ZINC000245224140	570372607	/nfs/dbraw/zinc/37/26/07/570372607.db2.gz	RTHFVUKMXCJYPA-CCKSAKKSSA-N	1	0	385.531	4.880	40	30		GJEBRO
COc1ccc(C=NNc2cc(C)[nH+]c3cc4c(cc23)OCO4)c2ccccc12	ZINC000031769275	570505899	/nfs/dbraw/zinc/50/58/99/570505899.db2.gz	CKOMSNKOFOULQF-MSXFZWOLSA-N	1	0	385.423	4.880	40	30		GJEBRO
CC(C)n1cccc1C[N@@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1	ZINC000585294494	570718564	/nfs/dbraw/zinc/71/85/64/570718564.db2.gz	GWVRTKLXYRLLEH-JOCHJYFZSA-N	1	0	386.503	4.811	40	30		GJEBRO
CC(C)n1cccc1C[N@@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1	ZINC000585294497	570263812	/nfs/dbraw/zinc/26/38/12/570263812.db2.gz	GWVRTKLXYRLLEH-QFIPXVFZSA-N	1	0	386.503	4.811	40	30		GJEBRO
CCCCCCCCCCCCCCCCC1=C(C(=O)OC)NC(N)=[NH+][C@@H]1O	ZINC000104274683	570300675	/nfs/dbraw/zinc/30/06/75/570300675.db2.gz	LGKURTRDLRZUFD-HXUWFJFHSA-N	1	0	395.588	4.731	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C/c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1	ZINC000104316017	570301169	/nfs/dbraw/zinc/30/11/69/570301169.db2.gz	FRUBACZOYHZTKA-HDCGCMCLSA-N	1	0	389.539	4.672	40	30		GJEBRO
Cc1ccc(C2[N+](=O)[C@]3(CCCCC3N=Nc3ccccc3)N(O)C2(C)C)cc1	ZINC000007813291	570343919	/nfs/dbraw/zinc/34/39/19/570343919.db2.gz	YIRGNOBDSYOGJW-JHZJBCQPSA-N	1	0	392.503	4.516	40	30		GJEBRO
C#CC[N@@H+](C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3)o2)C[C@H]1C(C)C	ZINC000030882819	221706035	/nfs/dbraw/zinc/70/60/35/221706035.db2.gz	LQHAYDJSMMKVEL-FKBYEOEOSA-N	1	0	377.532	4.699	40	30	biogenic,in-vitro	GJEBRO
CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CCC(C)CC3)sc2C1	ZINC000014193636	570295307	/nfs/dbraw/zinc/29/53/07/570295307.db2.gz	VNMMUWCWVGAJQQ-INIZCTEOSA-N	1	0	387.593	4.831	40	30		GJEBRO
C=CCSc1ccccc1C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1	ZINC000219820577	212115360	/nfs/dbraw/zinc/11/53/60/212115360.db2.gz	PKIWREXVDBFLDI-UHFFFAOYSA-N	1	0	382.529	4.690	40	30		GJEBRO
COc1ccc(N2CC[NH+]([C@@H]3CCCCCCCCCC/C3=N/O)CC2)cc1	ZINC000100964973	136189285	/nfs/dbraw/zinc/18/92/85/136189285.db2.gz	CJUWENNSCVVIAQ-UGUGFTGJSA-N	1	0	387.568	4.931	40	30		GJEBRO
CCCc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1	ZINC000585295283	570275312	/nfs/dbraw/zinc/27/53/12/570275312.db2.gz	SSVCZXJRRWXOHU-QFIPXVFZSA-N	1	0	387.487	4.974	40	30		GJEBRO
C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1	ZINC000039750405	570447298	/nfs/dbraw/zinc/44/72/98/570447298.db2.gz	ZQHNXDOUFGZPER-UHFFFAOYSA-N	1	0	384.907	4.756	40	30		GJEBRO
N#CC1(c2ccc(NC(=O)[C@@H]3CCC[N@@H+](Cc4ccc(Cl)cc4)C3)cc2)CC1	ZINC000225904616	534576496	/nfs/dbraw/zinc/57/64/96/534576496.db2.gz	ORCOOYRJOHJAPF-GOSISDBHSA-N	1	0	393.918	4.746	40	30		GJEBRO
CC[N@@H+]1CC[C@](O)(/C=C/c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1	ZINC000005839028	521723734	/nfs/dbraw/zinc/72/37/34/521723734.db2.gz	HZOCZWZBYRGSCV-UUTRXWDLSA-N	1	0	389.539	4.672	40	30		GJEBRO
Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1cc[nH+]cc1	ZINC000015012621	526088080	/nfs/dbraw/zinc/08/80/80/526088080.db2.gz	QTXAWFQOMQSBKM-XDHOZWIPSA-N	1	0	392.459	4.520	40	30		GJEBRO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc(/C=[NH+]/C2CCCCC2)cc1	ZINC000003083688	527619567	/nfs/dbraw/zinc/61/95/67/527619567.db2.gz	SGIIXPDZBQFFLE-GLAYHYRKSA-N	1	0	378.428	4.965	40	30		GJEBRO
C=CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OCC)c1	ZINC000008254044	518952944	/nfs/dbraw/zinc/95/29/44/518952944.db2.gz	OMYUVAXVYGQHJI-UHFFFAOYSA-N	1	0	376.294	4.702	40	30		GJEBRO
Cc1ccc([C@@H](Cc2ccsc2)[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)nc1	ZINC000019215482	570282118	/nfs/dbraw/zinc/28/21/18/570282118.db2.gz	DIZHTOKAJSMUCQ-HSZRJFAPSA-N	1	0	390.552	4.648	40	30		GJEBRO