smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[N+]#N	ZINC000390783732	539183197	/nfs/dbraw/zinc/18/31/97/539183197.db2.gz	TVEZBIORYYZQAS-SMDDNHRTSA-N	1	0	289.335	2.197	40	10		CECBRO
c1cc(COc2ccc(N3CC[NH2+]CC3)cc2)ccn1	ZINC000002527236	361238089	/nfs/dbraw/zinc/23/80/89/361238089.db2.gz	IOJMGRPUOPQTKX-UHFFFAOYSA-N	1	0	269.348	2.070	40	10		CECBRO
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)C[N+]#N	ZINC000040979565	538833661	/nfs/dbraw/zinc/83/36/61/538833661.db2.gz	DCLLUKYDQHKTCV-ZDUSSCGKSA-N	1	0	289.335	2.197	40	10		CECBRO
CCOC(=O)C1CC[NH+](Cc2ccc(N)cc2)CC1	ZINC000078684667	177371601	/nfs/dbraw/zinc/37/16/01/177371601.db2.gz	UVUDNJXFMOTJFN-UHFFFAOYSA-N	1	0	262.353	2.044	40	10		CECBRO
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[N+]#N	ZINC000104843583	260105722	/nfs/dbraw/zinc/10/57/22/260105722.db2.gz	TVEZBIORYYZQAS-FZMZJTMJSA-N	1	0	289.335	2.197	40	10		CECBRO
CC(C)Cn1cc(C[NH2+]Cc2ccc(O)cc2O)cn1	ZINC000256051833	519507041	/nfs/dbraw/zinc/50/70/41/519507041.db2.gz	KRHUEZNCUJNDFE-UHFFFAOYSA-N	1	0	275.352	2.240	40	10		CECBRO
COc1ccc2c(c1O)C[NH2+]C[C@H]2c1ccc(O)cc1O	ZINC000031689669	361717320	/nfs/dbraw/zinc/71/73/20/361717320.db2.gz	RKXZBTDNVYPQHD-GFCCVEGCSA-N	1	0	287.315	2.047	40	10		CECBRO
Nc1ccc(CC[NH2+]C[C@@H](O)c2ccccc2)cc1	ZINC000098181741	394702366	/nfs/dbraw/zinc/70/23/66/394702366.db2.gz	TUAHDMSPHZSMQN-MRXNPFEDSA-N	1	0	256.349	2.135	40	10		CECBRO
OC[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1	ZINC000154610400	344435197	/nfs/dbraw/zinc/43/51/97/344435197.db2.gz	YQPRQICFKCGCTN-JTQLQIEISA-N	1	0	255.745	2.250	40	10		CECBRO
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[N+]#N	ZINC000390783730	539183193	/nfs/dbraw/zinc/18/31/93/539183193.db2.gz	TVEZBIORYYZQAS-BXUZGUMPSA-N	1	0	289.335	2.197	40	10		CECBRO
OC[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1	ZINC000154610514	344435440	/nfs/dbraw/zinc/43/54/40/344435440.db2.gz	YQPRQICFKCGCTN-SNVBAGLBSA-N	1	0	255.745	2.250	40	10		CECBRO
C[C@@H](O)C[NH+](Cc1c(O)ccc2ccccc21)C[C@@H](C)O	ZINC000001679458	296180507	/nfs/dbraw/zinc/18/05/07/296180507.db2.gz	GJVXIIDAOYGDNX-CHWSQXEVSA-N	1	0	289.375	2.109	40	10		CECBRO
Cn1nc(C[NH2+]Cc2ccccc2O)cc1C(F)(F)F	ZINC000256052751	190004151	/nfs/dbraw/zinc/00/41/51/190004151.db2.gz	OMRKTTVDYOHRJM-UHFFFAOYSA-N	1	0	285.269	2.434	40	10		CECBRO
Cc1cc(C[N@@H+]2CCC[C@@H](O)C2)c(C)n1-c1ccccn1	ZINC000072397835	176395572	/nfs/dbraw/zinc/39/55/72/176395572.db2.gz	NXWCODSXGGBWTE-MRXNPFEDSA-N	1	0	285.391	2.446	40	10		CECBRO
Oc1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1	ZINC000016401295	285385414	/nfs/dbraw/zinc/38/54/14/285385414.db2.gz	KBAMCVSRYDRUDD-OAHLLOKOSA-N	1	0	257.289	2.039	40	10		CECBRO
CCCN[N+](CCC)=Nn1c(C)nc2ccccc2c1=O	ZINC000408822223	528561684	/nfs/dbraw/zinc/56/16/84/528561684.db2.gz	IPYHXCVQWKSVKR-UHFFFAOYSA-N	1	0	288.375	2.257	40	10		CECBRO
Nc1[nH+]c(N)c(Cc2ccncc2)cc1Cc1ccncc1	ZINC000001581667	361210296	/nfs/dbraw/zinc/21/02/96/361210296.db2.gz	SGJBIUYRJJNSMD-UHFFFAOYSA-N	1	0	291.358	2.218	40	10		CECBRO
C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1ccc(N(C)C)cc1	ZINC000072324624	176369809	/nfs/dbraw/zinc/36/98/09/176369809.db2.gz	XWYITMWUDZKIDE-RHSMWYFYSA-N	1	0	273.424	2.421	40	10		CECBRO
Oc1c(C[NH2+]C2CC2)cc2c3c1CCCN3CCC2	ZINC000096517094	136520905	/nfs/dbraw/zinc/52/09/05/136520905.db2.gz	UYKNGTYPNOSTPC-UHFFFAOYSA-N	1	0	258.365	2.343	40	10		CECBRO
[NH3+][C@H]1C[C@H]2CCCC[C@H]2C[C@@]1(O)c1ccc(O)c(O)c1	ZINC000005385389	170093522	/nfs/dbraw/zinc/09/35/22/170093522.db2.gz	CDYZURNKDCBCAG-LZJQFABFSA-N	1	0	277.364	2.213	40	10		CECBRO
CN1CCc2cc([C@@H](C[NH3+])N3CCCCC3)ccc21	ZINC000034936242	361797030	/nfs/dbraw/zinc/79/70/30/361797030.db2.gz	GSYGCKALSIRLQO-MRXNPFEDSA-N	1	0	259.397	2.165	40	10		CECBRO
C[C@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc(N)cc1	ZINC000003896358	361292977	/nfs/dbraw/zinc/29/29/77/361292977.db2.gz	LHLQAMIOXPCYGU-YDHLFZDLSA-N	1	0	278.396	2.271	40	10		CECBRO
[NH3+][C@@H]1CCCN(Cc2cc(Br)ccc2O)C1	ZINC000219507980	370225115	/nfs/dbraw/zinc/22/51/15/370225115.db2.gz	CVTKGOGMYCOSDH-LLVKDONJSA-N	1	0	285.185	2.078	40	10		CECBRO
COc1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1	ZINC000003723070	286379916	/nfs/dbraw/zinc/37/99/16/286379916.db2.gz	ZZWDDMRVGNYDGT-MRXNPFEDSA-N	1	0	271.316	2.342	40	10		CECBRO
Cc1cc(C)nc(NCC[NH2+]Cc2ccc(N(C)C)cc2)n1	ZINC000062717875	262301779	/nfs/dbraw/zinc/30/17/79/262301779.db2.gz	YMMUYVBFTSVEFU-UHFFFAOYSA-N	1	0	299.422	2.361	40	10		CECBRO
Oc1cccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)c1	ZINC000016399477	361487889	/nfs/dbraw/zinc/48/78/89/361487889.db2.gz	APWWKKZTCNEBMI-HNNXBMFYSA-N	1	0	257.289	2.039	40	10		CECBRO
CCn1cc(C[NH2+]Cc2ccc(N(C)C)cc2)cn1	ZINC000020351212	171156071	/nfs/dbraw/zinc/15/60/71/171156071.db2.gz	RRNNFSLJPGZQPD-UHFFFAOYSA-N	1	0	258.369	2.259	40	10		CECBRO
Oc1ccccc1C[NH2+]Cc1ccn(C(F)F)n1	ZINC000256051554	526374521	/nfs/dbraw/zinc/37/45/21/526374521.db2.gz	JPVVVXMUXUWQEZ-UHFFFAOYSA-N	1	0	253.252	2.274	40	10		CECBRO
Oc1cccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)c1	ZINC000016399480	296592768	/nfs/dbraw/zinc/59/27/68/296592768.db2.gz	APWWKKZTCNEBMI-OAHLLOKOSA-N	1	0	257.289	2.039	40	10		CECBRO
O=[N+]([O-])c1cccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)c1	ZINC000019691361	280373100	/nfs/dbraw/zinc/37/31/00/280373100.db2.gz	JQLGBBVWEKHBEC-HNNXBMFYSA-N	1	0	286.287	2.241	40	10		CECBRO
COc1cc(N2CC[NH2+][C@H]3CCC[C@@H]32)cc(OC)c1OC	ZINC000225717607	333182135	/nfs/dbraw/zinc/18/21/35/333182135.db2.gz	VCDCMXDZYLMONE-STQMWFEESA-N	1	0	292.379	2.043	40	10		CECBRO
Oc1ccccc1C[NH2+]Cc1ccn(CC(F)(F)F)n1	ZINC000256051413	526374690	/nfs/dbraw/zinc/37/46/90/526374690.db2.gz	JBNWAPJJEVQWFX-UHFFFAOYSA-N	1	0	285.269	2.441	40	10		CECBRO
Oc1ccccc1C[NH2+]Cc1ccnn1C(F)F	ZINC000256053550	190005198	/nfs/dbraw/zinc/00/51/98/190005198.db2.gz	RWXNHFWHGRELLY-UHFFFAOYSA-N	1	0	253.252	2.274	40	10		CECBRO
COc1cc(N2CC[NH2+][C@@H]3CCC[C@H]32)cc(OC)c1OC	ZINC000218847850	333137302	/nfs/dbraw/zinc/13/73/02/333137302.db2.gz	VCDCMXDZYLMONE-CHWSQXEVSA-N	1	0	292.379	2.043	40	10		CECBRO
CCCn1cc(C[NH2+]Cc2ccc(O)cc2O)c(C)n1	ZINC000256050869	521652617	/nfs/dbraw/zinc/65/26/17/521652617.db2.gz	GUTHIGXGGGTVMI-UHFFFAOYSA-N	1	0	275.352	2.303	40	10		CECBRO
Cc1cc(C[N@@H+]2CCC[C@H](O)C2)c(C)n1-c1ccccn1	ZINC000072397834	176395503	/nfs/dbraw/zinc/39/55/03/176395503.db2.gz	NXWCODSXGGBWTE-INIZCTEOSA-N	1	0	285.391	2.446	40	10		CECBRO
COc1cc2c[n+]3ccccc3c(N)c2cc1OC	ZINC000001566772	277856489	/nfs/dbraw/zinc/85/64/89/277856489.db2.gz	IJOBBSDWBPMDRY-UHFFFAOYSA-N	1	0	255.297	2.178	40	10		CECBRO
CN(C)c1ccc(/C=C2\Sc3nccc[n+]3C2=O)cc1	ZINC000005393674	361331820	/nfs/dbraw/zinc/33/18/20/361331820.db2.gz	LORJRYNUDYWYKJ-RAXLEYEMSA-N	1	0	284.364	2.222	40	10		CECBRO
Cc1nn(C)cc1C[NH2+]Cc1ccc(N(C)C)cc1	ZINC000012395342	361382489	/nfs/dbraw/zinc/38/24/89/361382489.db2.gz	CEYOJTKTZOJEAO-UHFFFAOYSA-N	1	0	258.369	2.084	40	10		CECBRO
COc1ccc(N2CC[NH2+][C@H]3CCCC[C@H]32)c(OC)c1	ZINC000218833460	333136754	/nfs/dbraw/zinc/13/67/54/333136754.db2.gz	MRKMHLBYXHQCOE-UONOGXRCSA-N	1	0	276.380	2.425	40	10		CECBRO
Oc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3[NH2+]CC2	ZINC000029233511	285382781	/nfs/dbraw/zinc/38/27/81/285382781.db2.gz	NJHVXDOSDODUHB-GFCCVEGCSA-N	1	0	269.300	2.213	40	10		CECBRO
Oc1cc2c(cc1O)[C@@H](c1ccc3c(c1)OCO3)[NH2+]CC2	ZINC000003728060	296590936	/nfs/dbraw/zinc/59/09/36/296590936.db2.gz	FYQYTNGASNPZPC-MRXNPFEDSA-N	1	0	285.299	2.062	40	10		CECBRO
CCN(C(=O)c1cn[nH]c1[C@H]1CC[NH2+]C1)c1ccccc1	ZINC000072343614	176372290	/nfs/dbraw/zinc/37/22/90/176372290.db2.gz	YKGUKHQDHCHZKK-LBPRGKRZSA-N	1	0	284.363	2.153	40	10		CECBRO
Oc1cc2c(cc1O)[C@@H](c1ccccc1O)[NH2+]CC2	ZINC000019691288	280451029	/nfs/dbraw/zinc/45/10/29/280451029.db2.gz	FARIHBUZAZGBAM-OAHLLOKOSA-N	1	0	257.289	2.039	40	10		CECBRO
C[C@@H]1C[N@@H+]2CCC[C@H]2CN1Cc1ccc(N(C)C)cc1	ZINC000072324626	363130378	/nfs/dbraw/zinc/13/03/78/363130378.db2.gz	XWYITMWUDZKIDE-PBHICJAKSA-N	1	0	273.424	2.421	40	10		CECBRO
COc1ccc(N2CC[NH2+][C@H]3CCC[C@H]32)c(OC)c1	ZINC000218845118	333137090	/nfs/dbraw/zinc/13/70/90/333137090.db2.gz	HLBIQSMTSOTBOY-QWHCGFSZSA-N	1	0	262.353	2.035	40	10		CECBRO
Cn1nc(C(F)(F)F)cc1C[NH2+]Cc1ccccc1O	ZINC000256051597	527550844	/nfs/dbraw/zinc/55/08/44/527550844.db2.gz	JTZCSXMUFXXZMR-UHFFFAOYSA-N	1	0	285.269	2.434	40	10		CECBRO
CCN1CC[NH+](Cc2ccc3cccnc3c2O)CC1	ZINC000019791720	361554971	/nfs/dbraw/zinc/55/49/71/361554971.db2.gz	MDEYGZCQXRSDGW-UHFFFAOYSA-N	1	0	271.364	2.078	40	10		CECBRO
COc1ccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1	ZINC000003723069	394454133	/nfs/dbraw/zinc/45/41/33/394454133.db2.gz	ZZWDDMRVGNYDGT-INIZCTEOSA-N	1	0	271.316	2.342	40	10		CECBRO
O=[N+]([O-])c1cccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)c1	ZINC000019691363	296512987	/nfs/dbraw/zinc/51/29/87/296512987.db2.gz	JQLGBBVWEKHBEC-OAHLLOKOSA-N	1	0	286.287	2.241	40	10		CECBRO
COc1ccc(N2CC[NH2+][C@@H]3CCCC[C@H]32)c(OC)c1	ZINC000218833368	333136886	/nfs/dbraw/zinc/13/68/86/333136886.db2.gz	MRKMHLBYXHQCOE-ZIAGYGMSSA-N	1	0	276.380	2.425	40	10		CECBRO
Cc1cc(/C=C2/NC(=O)N(C)C2=O)c(C)n1-c1cc[nH+]cc1	ZINC000409192877	280291809	/nfs/dbraw/zinc/29/18/09/280291809.db2.gz	GPNSUTHACKKNTA-NTEUORMPSA-N	1	0	296.330	2.012	40	10		CECBRO
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[N+]#N	ZINC000390783731	539183195	/nfs/dbraw/zinc/18/31/95/539183195.db2.gz	TVEZBIORYYZQAS-RISCZKNCSA-N	1	0	289.335	2.197	40	10		CECBRO
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[N+]#N	ZINC000309778561	539562852	/nfs/dbraw/zinc/56/28/52/539562852.db2.gz	DCLLUKYDQHKTCV-CYBMUJFWSA-N	1	0	289.335	2.197	40	10		CECBRO
Oc1ccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1	ZINC000016401293	285385389	/nfs/dbraw/zinc/38/53/89/285385389.db2.gz	KBAMCVSRYDRUDD-HNNXBMFYSA-N	1	0	257.289	2.039	40	10		CECBRO
COc1ccc(N2CC[NH2+][C@@H]3CCC[C@H]32)c(OC)c1	ZINC000218845049	394457754	/nfs/dbraw/zinc/45/77/54/394457754.db2.gz	HLBIQSMTSOTBOY-CHWSQXEVSA-N	1	0	262.353	2.035	40	10		CECBRO
[NH3+]C1CCN(Cc2cc(Br)ccc2O)CC1	ZINC000032050845	361725911	/nfs/dbraw/zinc/72/59/11/361725911.db2.gz	PSVDFKWMDYOLOB-UHFFFAOYSA-N	1	0	285.185	2.078	40	10		CECBRO
C[NH+]1CCN(c2ccc(CNC(=O)C(C)(C)C)cc2)CC1	ZINC000049740614	260205548	/nfs/dbraw/zinc/20/55/48/260205548.db2.gz	PJDYDDKWIDNSEF-UHFFFAOYSA-N	1	0	289.423	2.101	40	10		CECBRO
COc1cccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)c1	ZINC000003723099	278020842	/nfs/dbraw/zinc/02/08/42/278020842.db2.gz	MWHMVJITODAQPY-INIZCTEOSA-N	1	0	271.316	2.342	40	10		CECBRO
CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(C[NH3+])cc2)C1	ZINC000026896411	361647496	/nfs/dbraw/zinc/64/74/96/361647496.db2.gz	QQSIMCRQAPSTTN-ZDUSSCGKSA-N	1	0	291.395	2.249	40	10		CECBRO
CCCC[N@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1	ZINC000575420158	539651438	/nfs/dbraw/zinc/65/14/38/539651438.db2.gz	GMFGSDGYWUTSMW-HNNXBMFYSA-N	1	0	296.436	2.058	40	10		CECBRO
OC[C@@H]1CC[N@H+](Cc2ccc(N3CCCC3)c(F)c2)C1	ZINC000072398342	176396387	/nfs/dbraw/zinc/39/63/87/176396387.db2.gz	LZBXJDKIKKGMHH-CQSZACIVSA-N	1	0	278.371	2.240	40	10		CECBRO
C[C@H](O)C[NH+](Cc1c(O)ccc2ccccc21)C[C@H](C)O	ZINC000001679459	278289074	/nfs/dbraw/zinc/28/90/74/278289074.db2.gz	GJVXIIDAOYGDNX-STQMWFEESA-N	1	0	289.375	2.109	40	10		CECBRO
OCC1CC[NH+](Cc2cc(Cl)ccc2O)CC1	ZINC000305735179	344710884	/nfs/dbraw/zinc/71/08/84/344710884.db2.gz	RMBWNXYYKBWKRM-UHFFFAOYSA-N	1	0	255.745	2.250	40	10		CECBRO
Oc1cc2c(cc1O)[C@H](c1ccc3c(c1)OCO3)[NH2+]CC2	ZINC000003728059	296590941	/nfs/dbraw/zinc/59/09/41/296590941.db2.gz	FYQYTNGASNPZPC-INIZCTEOSA-N	1	0	285.299	2.062	40	10		CECBRO
CN1CCc2cc([C@H](C[NH3+])N3CCCCC3)ccc21	ZINC000034936243	361797635	/nfs/dbraw/zinc/79/76/35/361797635.db2.gz	GSYGCKALSIRLQO-INIZCTEOSA-N	1	0	259.397	2.165	40	10		CECBRO
Nc1ccc(CC[NH2+]Cc2ccccc2CO)cc1	ZINC000334163716	206124179	/nfs/dbraw/zinc/12/41/79/206124179.db2.gz	MFCZDAOMENFQML-UHFFFAOYSA-N	1	0	256.349	2.093	40	10		CECBRO
COc1ccc(N2CC[NH2+][C@H]3CCC[C@@H]32)c(OC)c1	ZINC000225716771	333182114	/nfs/dbraw/zinc/18/21/14/333182114.db2.gz	HLBIQSMTSOTBOY-STQMWFEESA-N	1	0	262.353	2.035	40	10		CECBRO
COc1cccc(C[NH2+]Cc2cccc(OC)c2O)c1O	ZINC000001707446	361218284	/nfs/dbraw/zinc/21/82/84/361218284.db2.gz	CVRMNCCMZAWDHB-UHFFFAOYSA-N	1	0	289.331	2.405	40	10		CECBRO
CC(C)n1ccc(C[NH2+]Cc2ccc(O)cc2O)n1	ZINC000256051521	520002486	/nfs/dbraw/zinc/00/24/86/520002486.db2.gz	JLVQJORZKHYXDK-UHFFFAOYSA-N	1	0	261.325	2.165	40	10		CECBRO
C[C@@H](O)C[N@@H+](Cc1c(O)ccc2ccccc21)C[C@H](C)O	ZINC000001679457	394452579	/nfs/dbraw/zinc/45/25/79/394452579.db2.gz	GJVXIIDAOYGDNX-BETUJISGSA-N	1	0	289.375	2.109	40	10		CECBRO
Oc1ccccc1C[NH2+]Cc1ccnn1CC(F)(F)F	ZINC000256054368	190005347	/nfs/dbraw/zinc/00/53/47/190005347.db2.gz	WAGTYQADJYOHGZ-UHFFFAOYSA-N	1	0	285.269	2.441	40	10		CECBRO
Oc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@@H]3[NH2+]CC2	ZINC000031949873	285382751	/nfs/dbraw/zinc/38/27/51/285382751.db2.gz	NJHVXDOSDODUHB-LBPRGKRZSA-N	1	0	269.300	2.213	40	10		CECBRO
CC(C)n1nccc1C[NH2+]Cc1ccc(O)cc1O	ZINC000256052311	520109739	/nfs/dbraw/zinc/10/97/39/520109739.db2.gz	MUYYUWWIIUONAG-UHFFFAOYSA-N	1	0	261.325	2.165	40	10		CECBRO
Cc1nnc([C@H]2CC[N@@H+](Cc3ccc(N(C)C)cc3)C2)o1	ZINC000049169190	362343331	/nfs/dbraw/zinc/34/33/31/362343331.db2.gz	KMTGGJREFGOXGH-AWEZNQCLSA-N	1	0	286.379	2.434	40	10	biogenic,in-vitro	CECBRO
CN(C)c1ccc(C[NH2+]Cc2cnn(CCF)c2)cc1	ZINC000256054322	190005467	/nfs/dbraw/zinc/00/54/67/190005467.db2.gz	VWCYMSITRQMZER-UHFFFAOYSA-N	1	0	276.359	2.208	40	10		CECBRO
C[C@H]1C[N@@H+]2CCC[C@H]2CN1Cc1ccc(N(C)C)cc1	ZINC000072324443	176369745	/nfs/dbraw/zinc/36/97/45/176369745.db2.gz	XWYITMWUDZKIDE-YOEHRIQHSA-N	1	0	273.424	2.421	40	10		CECBRO
COc1cc(N2CC[NH2+][C@H]3CCC[C@H]32)cc(OC)c1OC	ZINC000218847919	333137275	/nfs/dbraw/zinc/13/72/75/333137275.db2.gz	VCDCMXDZYLMONE-QWHCGFSZSA-N	1	0	292.379	2.043	40	10		CECBRO
Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1	ZINC000001713517	361218726	/nfs/dbraw/zinc/21/87/26/361218726.db2.gz	YJYUDTAJVLORNV-UHFFFAOYSA-N	1	0	259.305	2.136	40	10	in-vitro	CECBRO
O=[N+]([O-])c1ccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1	ZINC000019691357	285138770	/nfs/dbraw/zinc/13/87/70/285138770.db2.gz	BVVKBFZPUJYGAY-HNNXBMFYSA-N	1	0	286.287	2.241	40	10		CECBRO
Oc1ccccc1C[NH2+]Cc1ccn(CC(F)F)n1	ZINC000256052081	526374905	/nfs/dbraw/zinc/37/49/05/526374905.db2.gz	LVWRDXVYXVCUGY-UHFFFAOYSA-N	1	0	267.279	2.144	40	10		CECBRO
[NH3+]C[C@@H]1CCCN(Cc2cc(Br)ccc2O)C1	ZINC000219712734	370226705	/nfs/dbraw/zinc/22/67/05/370226705.db2.gz	IQLCNRHJGXVSBB-JTQLQIEISA-N	1	0	299.212	2.325	40	10		CECBRO
CCOC(=O)c1sc2nc([C@H]3CC[NH2+]C3)ccc2c1N	ZINC000072398526	176396878	/nfs/dbraw/zinc/39/68/78/176396878.db2.gz	HBHONKOPOAEVPT-QMMMGPOBSA-N	1	0	291.376	2.132	40	10		CECBRO
[NH3+][C@H]1C[C@H]2CCCC[C@@H]2C[C@]1(O)c1ccc(O)c(O)c1	ZINC000005385392	361332646	/nfs/dbraw/zinc/33/26/46/361332646.db2.gz	CDYZURNKDCBCAG-XYPYXGAPSA-N	1	0	277.364	2.213	40	10		CECBRO
COc1ccc2c(c1O)C[NH2+]C[C@@H]2c1ccc(O)cc1O	ZINC000031689665	361717587	/nfs/dbraw/zinc/71/75/87/361717587.db2.gz	RKXZBTDNVYPQHD-LBPRGKRZSA-N	1	0	287.315	2.047	40	10		CECBRO
c1cncc(COc2ccc(N3CC[NH2+]CC3)cc2)c1	ZINC000002527246	361237673	/nfs/dbraw/zinc/23/76/73/361237673.db2.gz	NQVGIYRLLXQAIL-UHFFFAOYSA-N	1	0	269.348	2.070	40	10		CECBRO
COc1ccc(N2CC[NH2+][C@H]3CCCC[C@@H]32)c(OC)c1	ZINC000225713137	394469335	/nfs/dbraw/zinc/46/93/35/394469335.db2.gz	MRKMHLBYXHQCOE-KBPBESRZSA-N	1	0	276.380	2.425	40	10		CECBRO
[NH3+][C@H]1C[C@H]2CCCC[C@H]2C[C@]1(O)c1ccc(O)c(O)c1	ZINC000005385390	170093650	/nfs/dbraw/zinc/09/36/50/170093650.db2.gz	CDYZURNKDCBCAG-OVTCNUJSSA-N	1	0	277.364	2.213	40	10		CECBRO
[NH3+][C@H]1C[C@H]2CCCC[C@@H]2C[C@@]1(O)c1ccc(O)c(O)c1	ZINC000005385391	170093202	/nfs/dbraw/zinc/09/32/02/170093202.db2.gz	CDYZURNKDCBCAG-NSLUBLRVSA-N	1	0	277.364	2.213	40	10		CECBRO
NC(=O)c1cn(-c2c3ccccc3[nH+]c3ccccc32)nn1	ZINC000218797859	370212934	/nfs/dbraw/zinc/21/29/34/370212934.db2.gz	QNZDNMVWTFRIDV-UHFFFAOYSA-N	1	0	289.298	2.068	40	10		CECBRO
O=[N+]([O-])c1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1	ZINC000019691359	285139374	/nfs/dbraw/zinc/13/93/74/285139374.db2.gz	BVVKBFZPUJYGAY-OAHLLOKOSA-N	1	0	286.287	2.241	40	10		CECBRO
CCCC[N@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575420159	539651164	/nfs/dbraw/zinc/65/11/64/539651164.db2.gz	GMFGSDGYWUTSMW-OAHLLOKOSA-N	1	0	296.436	2.058	40	10		CECBRO
Cc1nn(-c2ccccn2)c2c1C(=O)C([N+]#N)C(C)(C)C2	ZINC000005330532	282250989	/nfs/dbraw/zinc/25/09/89/282250989.db2.gz	JRJQUVZTGLAOQP-UHFFFAOYSA-N	1	0	281.319	2.012	40	10		CECBRO
CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(C[NH3+])cc2)C1	ZINC000026896410	361647550	/nfs/dbraw/zinc/64/75/50/361647550.db2.gz	QQSIMCRQAPSTTN-CYBMUJFWSA-N	1	0	291.395	2.249	40	10		CECBRO
COc1cccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)c1	ZINC000003723100	277458703	/nfs/dbraw/zinc/45/87/03/277458703.db2.gz	MWHMVJITODAQPY-MRXNPFEDSA-N	1	0	271.316	2.342	40	10		CECBRO
CC(C)c1cc(C[NH2+]Cc2ccc(O)cc2O)n(C)n1	ZINC000256054985	190005534	/nfs/dbraw/zinc/00/55/34/190005534.db2.gz	YQPJABFBCJWIJI-UHFFFAOYSA-N	1	0	275.352	2.245	40	10		CECBRO
C[C@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1ccc(N(C)C)cc1	ZINC000072324442	176369536	/nfs/dbraw/zinc/36/95/36/176369536.db2.gz	XWYITMWUDZKIDE-WMLDXEAASA-N	1	0	273.424	2.421	40	10		CECBRO
COc1cc(N2CC[NH2+][C@@H]3CCC[C@@H]32)cc(OC)c1OC	ZINC000225717590	333182166	/nfs/dbraw/zinc/18/21/66/333182166.db2.gz	VCDCMXDZYLMONE-OLZOCXBDSA-N	1	0	292.379	2.043	40	10		CECBRO
O=C1c2ccccc2C(=O)N1N[N+](=O)c1ccccc1	ZINC000104229968	364687447	/nfs/dbraw/zinc/68/74/47/364687447.db2.gz	VCSZKWFRMNXZLS-UHFFFAOYSA-N	1	0	267.244	2.492	40	10		CECBRO
[NH3+]C[C@H]1CCCN(Cc2cc(Br)ccc2O)C1	ZINC000219712813	370226534	/nfs/dbraw/zinc/22/65/34/370226534.db2.gz	IQLCNRHJGXVSBB-SNVBAGLBSA-N	1	0	299.212	2.325	40	10		CECBRO
COc1ccc(N2CC[NH2+][C@@H]3CCCC[C@@H]32)c(OC)c1	ZINC000225713103	394469498	/nfs/dbraw/zinc/46/94/98/394469498.db2.gz	MRKMHLBYXHQCOE-KGLIPLIRSA-N	1	0	276.380	2.425	40	10		CECBRO
CCn1nccc1C[NH2+]Cc1ccc(N(C)C)cc1	ZINC000020351299	171156043	/nfs/dbraw/zinc/15/60/43/171156043.db2.gz	WIVOSUBQAJUIAE-UHFFFAOYSA-N	1	0	258.369	2.259	40	10		CECBRO
CCN(C(=O)c1cn[nH]c1[C@@H]1CC[NH2+]C1)c1ccccc1	ZINC000072343613	176372220	/nfs/dbraw/zinc/37/22/20/176372220.db2.gz	YKGUKHQDHCHZKK-GFCCVEGCSA-N	1	0	284.363	2.153	40	10		CECBRO
Oc1cc2c(cc1O)[C@H](c1ccccc1O)[NH2+]CC2	ZINC000019691286	296590927	/nfs/dbraw/zinc/59/09/27/296590927.db2.gz	FARIHBUZAZGBAM-HNNXBMFYSA-N	1	0	257.289	2.039	40	10		CECBRO
OCC[NH2+][C@@H](Cc1ccccc1)c1ccccc1O	ZINC000001666261	361214504	/nfs/dbraw/zinc/21/45/04/361214504.db2.gz	AOQKOCBUVYMLPL-HNNXBMFYSA-N	1	0	257.333	2.258	40	10		CECBRO
[NH3+][C@H]1CCCN(Cc2cc(Br)ccc2O)C1	ZINC000219508054	370225441	/nfs/dbraw/zinc/22/54/41/370225441.db2.gz	CVTKGOGMYCOSDH-NSHDSACASA-N	1	0	285.185	2.078	40	10		CECBRO
CC(C)Cn1ccc(C[NH2+]Cc2ccc(O)cc2O)n1	ZINC000256053341	190005157	/nfs/dbraw/zinc/00/51/57/190005157.db2.gz	RBKPNZRCGOCWTD-UHFFFAOYSA-N	1	0	275.352	2.240	40	10		CECBRO
OCC[NH2+][C@H](Cc1ccccc1)c1ccccc1O	ZINC000006580813	170215367	/nfs/dbraw/zinc/21/53/67/170215367.db2.gz	AOQKOCBUVYMLPL-OAHLLOKOSA-N	1	0	257.333	2.258	40	10		CECBRO
CCOC(=O)c1sc2nc([C@@H]3CC[NH2+]C3)ccc2c1N	ZINC000072398525	176396763	/nfs/dbraw/zinc/39/67/63/176396763.db2.gz	HBHONKOPOAEVPT-MRVPVSSYSA-N	1	0	291.376	2.132	40	10		CECBRO
COC(=O)NN=Cc1c[n+](=O)c2ccccc2n1O	ZINC000031261155	361710447	/nfs/dbraw/zinc/71/04/47/361710447.db2.gz	BPMVRAQIQQEBLN-XXKCFVJZSA-N	1	0	262.225	2.168	40	10		CECBRO
OC[C@H]1CC[N@H+](Cc2ccc(N3CCCC3)c(F)c2)C1	ZINC000072398341	176396496	/nfs/dbraw/zinc/39/64/96/176396496.db2.gz	LZBXJDKIKKGMHH-AWEZNQCLSA-N	1	0	278.371	2.240	40	10		CECBRO
COc1ccc(N2CC[NH2+][C@@H]3CCC[C@@H]32)c(OC)c1	ZINC000225716747	333182153	/nfs/dbraw/zinc/18/21/53/333182153.db2.gz	HLBIQSMTSOTBOY-OLZOCXBDSA-N	1	0	262.353	2.035	40	10		CECBRO
CN(C)c1ccc(C[NH2+]Cc2ccnn2CCF)cc1	ZINC000256051880	522208104	/nfs/dbraw/zinc/20/81/04/522208104.db2.gz	KWKHTRJLBCZLJN-UHFFFAOYSA-N	1	0	276.359	2.208	40	10		CECBRO