smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[C@H]([NH3+])C(O)(O)C[NH2+]C1CC1	ZINC000006379527	169008588	/nfs/dbraw/zinc/00/85/88/169008588.db2.gz	AYBDGNNJGBFOBQ-VIFPVBQESA-N	2	0	202.298	-0.063	1	0	in-vivo	BBAFRP
[NH3+]CCC[NH2+]CCCOCCC[NH2+]CCC[NH3+]	ZINC000013650031	181382146	/nfs/dbraw/zinc/38/21/46/181382146.db2.gz	BTUFYXMGUJUUPJ-UHFFFAOYSA-N	4	0	246.399	-0.340	1	0		BBAFRP
NC(=[NH2+])NCCCC[NH2+]CCCCNC(N)=[NH2+]	ZINC000013742475	181189242	/nfs/dbraw/zinc/18/92/42/181189242.db2.gz	FKVPYTSWZSAXRC-UHFFFAOYSA-N	3	0	243.359	-0.897	1	0		BBAFRP
[NH2+]=C1NC[C@@H](Cc2cc(O)cc(O)c2)C(=[NH2+])N1	ZINC000013757724	181339583	/nfs/dbraw/zinc/33/95/83/181339583.db2.gz	VEYHLVJHEUZXAA-SSDOTTSWSA-N	2	0	234.259	-0.058	1	0		BBAFRP
C[NH2+]CCCN1CCN(CCC[NH2+]C)CC1	ZINC000022938102	173346825	/nfs/dbraw/zinc/34/68/25/173346825.db2.gz	XEYBEDVKLFEZGW-UHFFFAOYSA-N	2	0	228.384	-0.177	1	0		BBAFRP
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2NCC[NH3+])c1	ZINC000023247640	178108821	/nfs/dbraw/zinc/10/88/21/178108821.db2.gz	DTZKWWOYTUJCTB-PWSUYJOCSA-N	2	0	249.362	-0.349	1	0		BBAFRP
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2NCC[NH3+])c1	ZINC000023247641	178110162	/nfs/dbraw/zinc/11/01/62/178110162.db2.gz	DTZKWWOYTUJCTB-JQWIXIFHSA-N	2	0	249.362	-0.349	1	0		BBAFRP
Nc1cccc(C[C@@H]2C[NH2+]C[C@@H]2NCC[NH3+])n1	ZINC000023247642	181397660	/nfs/dbraw/zinc/39/76/60/181397660.db2.gz	BETYXZSFUFTOLC-KOLCDFICSA-N	2	0	235.335	-0.657	1	0		BBAFRP
Nc1cccc(C[C@H]2C[NH2+]C[C@H]2NCC[NH3+])n1	ZINC000024957197	181396648	/nfs/dbraw/zinc/39/66/48/181396648.db2.gz	BETYXZSFUFTOLC-GXSJLCMTSA-N	2	0	235.335	-0.657	1	0	in-vitro	BBAFRP
CC[NH2+]CCCNCCC[NH2+]CCCO	ZINC000026576715	170112924	/nfs/dbraw/zinc/11/29/24/170112924.db2.gz	NRGWFKNONUMUOX-UHFFFAOYSA-N	2	0	217.357	-0.062	1	0		BBAFRP
[NH2+]=C(NO)c1cncc(N2C[C@H]3C[NH2+]C[C@H]32)c1	ZINC000028865998	181200307	/nfs/dbraw/zinc/20/03/07/181200307.db2.gz	RIPLAPGIYNVIIX-PSASIEDQSA-N	2	0	233.275	-0.206	1	0		BBAFRP
CC(C)(C)[C@@H]1CNCC[NH2+]CCNCC[NH2+]1	ZINC000029126457	188110171	/nfs/dbraw/zinc/11/01/71/188110171.db2.gz	ZWKDFYYKKAKZLD-NSHDSACASA-N	2	0	228.384	-0.227	1	0		BBAFRP
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2NCC[NH3+])c1	ZINC000038346246	178109411	/nfs/dbraw/zinc/10/94/11/178109411.db2.gz	DTZKWWOYTUJCTB-CMPLNLGQSA-N	2	0	249.362	-0.349	1	0		BBAFRP
Nc1cccc(C[C@H]2C[NH2+]C[C@@H]2NCC[NH3+])n1	ZINC000040420891	181397552	/nfs/dbraw/zinc/39/75/52/181397552.db2.gz	BETYXZSFUFTOLC-ONGXEEELSA-N	2	0	235.335	-0.657	1	0		BBAFRP
Nc1cccc(C[C@@H]2C[NH2+]C[C@H]2NCC[NH3+])n1	ZINC000040420893	181396838	/nfs/dbraw/zinc/39/68/38/181396838.db2.gz	BETYXZSFUFTOLC-MWLCHTKSSA-N	2	0	235.335	-0.657	1	0		BBAFRP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCCC1	ZINC000040862888	181189037	/nfs/dbraw/zinc/18/90/37/181189037.db2.gz	XJVGPMCJHIUBCD-QMMMGPOBSA-N	2	0	227.312	-0.801	1	0		BBAFRP
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@H]2NCC[NH3+])c1	ZINC000040939618	178108846	/nfs/dbraw/zinc/10/88/46/178108846.db2.gz	DTZKWWOYTUJCTB-ZYHUDNBSSA-N	2	0	249.362	-0.349	1	0		BBAFRP
[NH3+]CCN1CC[NH2+]Cc2cccc(n2)C[NH2+]CC1	ZINC000095589516	181391619	/nfs/dbraw/zinc/39/16/19/181391619.db2.gz	OMVZUUMSGXPCEI-UHFFFAOYSA-N	3	0	249.362	-0.465	1	0		BBAFRP
[NH2+]=C(NCCN1CC[NH2+]CC1)c1ccncc1	ZINC000095594152	181198814	/nfs/dbraw/zinc/19/88/14/181198814.db2.gz	SXMXZYNUOOJXPL-UHFFFAOYSA-N	2	0	233.319	-0.098	1	0		BBAFRP
[NH2+]=C(NCCN1CC[NH2+]CC1)c1ccccn1	ZINC000095596632	181199285	/nfs/dbraw/zinc/19/92/85/181199285.db2.gz	VGKNZXRSSSCDKR-UHFFFAOYSA-N	2	0	233.319	-0.098	1	0		BBAFRP
C[NH+]1CCN(C2=CCC(N)([NH3+])C=C2)CC1	ZINC000205459683	347444778	/nfs/dbraw/zinc/44/47/78/347444778.db2.gz	AAFYBLMMNIEOHN-UHFFFAOYSA-N	2	0	208.309	-0.309	2	0		BBAFRP