smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(N2CN=CNC2=[NH2+])cc1	17025509	132183597	/nfs/dbraw/zinc/18/35/97/132183597.db2.gz	LVXFBPFUUQIRGI-UHFFFAOYSA-N	1	0	189.222	0.599	40	10		ACCBRO
C[NH2+]Cc1cccc(O)c1O	41116195	168019054	/nfs/dbraw/zinc/01/90/54/168019054.db2.gz	CTQVBZYCFJSIOP-UHFFFAOYSA-N	1	0	153.181	0.817	40	10		ACCBRO
CO[C@@H]1C=C[C@@](CC[NH3+])(OC)O1	217701381	168206078	/nfs/dbraw/zinc/20/60/78/168206078.db2.gz	LIDTXJJLHMMBPP-JGVFFNPUSA-N	1	0	173.212	0.237	40	10		ACCBRO
CO[C@@H]1C=C[C@](CC[NH3+])(OC)O1	217701204	168206220	/nfs/dbraw/zinc/20/62/20/168206220.db2.gz	LIDTXJJLHMMBPP-YUMQZZPRSA-N	1	0	173.212	0.237	40	10		ACCBRO
CO[C@H]1C=C[C@](CC[NH3+])(OC)O1	217701111	168214888	/nfs/dbraw/zinc/21/48/88/168214888.db2.gz	LIDTXJJLHMMBPP-SFYZADRCSA-N	1	0	173.212	0.237	40	10		ACCBRO
CO[C@H]1C=C[C@@](CC[NH3+])(OC)O1	217701297	168215093	/nfs/dbraw/zinc/21/50/93/168215093.db2.gz	LIDTXJJLHMMBPP-HTQZYQBOSA-N	1	0	173.212	0.237	40	10		ACCBRO
COc1cc(C[NH3+])cc(O)c1O	104393289	168233639	/nfs/dbraw/zinc/23/36/39/168233639.db2.gz	FQXGPLOPHTVIQG-UHFFFAOYSA-N	1	0	169.180	0.565	40	10		ACCBRO
COc1ccc2c(c1O)C[NH2+]C[C@@H]2O	24717687	168264369	/nfs/dbraw/zinc/26/43/69/168264369.db2.gz	SGXNGBKSKOHDJP-QMMMGPOBSA-N	1	0	195.218	0.537	40	10		ACCBRO
COc1ccc2c(c1O)C[NH2+]C[C@H]2O	24717690	168264719	/nfs/dbraw/zinc/26/47/19/168264719.db2.gz	SGXNGBKSKOHDJP-MRVPVSSYSA-N	1	0	195.218	0.537	40	10		ACCBRO
NC(=[NH2+])NCc1ccc(N)cc1	20216994	169137354	/nfs/dbraw/zinc/13/73/54/169137354.db2.gz	PUXHWHMUFJELKM-UHFFFAOYSA-N	1	0	164.212	0.252	40	10		ACCBRO
NC(=[NH2+])c1ccc(O)c(O)c1	38171890	169141261	/nfs/dbraw/zinc/14/12/61/169141261.db2.gz	YKILLPJZPZOZSV-UHFFFAOYSA-N	1	0	152.153	0.382	40	10		ACCBRO
[NH3+]CCCc1ccc(O)c(O)c1	13357358	169185699	/nfs/dbraw/zinc/18/56/99/169185699.db2.gz	JDMNLLVJYLMTPE-UHFFFAOYSA-N	1	0	167.208	0.989	40	10		ACCBRO
[NH3+]CCCc1cccc(O)c1O	44279423	169186155	/nfs/dbraw/zinc/18/61/55/169186155.db2.gz	YLTKDZLYRZHTOB-UHFFFAOYSA-N	1	0	167.208	0.989	40	10		ACCBRO
Nc1ccc(NCC[NH3+])cc1	5425370	169190165	/nfs/dbraw/zinc/19/01/65/169190165.db2.gz	TVARKMCEMIFLIP-UHFFFAOYSA-N	1	0	151.213	0.639	40	10		ACCBRO
NCC[NH2+]Cc1ccccc1O	33650002	169191020	/nfs/dbraw/zinc/19/10/20/169191020.db2.gz	ZJSCDDIGFJQVAC-UHFFFAOYSA-N	1	0	166.224	0.441	40	10		ACCBRO
[NH3+]CCc1cc(O)c(O)cc1F	6091107	169197288	/nfs/dbraw/zinc/19/72/88/169197288.db2.gz	WPKXGJXEAGYSBQ-UHFFFAOYSA-N	1	0	171.171	0.738	40	10		ACCBRO
[NH3+]CCc1cccc(O)c1O	39270861	169198129	/nfs/dbraw/zinc/19/81/29/169198129.db2.gz	SYHVBRQKMHIAJQ-UHFFFAOYSA-N	1	0	153.181	0.599	40	10		ACCBRO
[NH3+]Cc1cc(O)c(O)c(O)c1	1574545	169220216	/nfs/dbraw/zinc/22/02/16/169220216.db2.gz	WHDIPFLMGHMXGP-UHFFFAOYSA-N	1	0	155.153	0.262	40	10		ACCBRO
Nc1cc(C[NH3+])cc(O)c1O	147942612	169221299	/nfs/dbraw/zinc/22/12/99/169221299.db2.gz	AEMCMGIZYGMNQP-UHFFFAOYSA-N	1	0	154.169	0.139	40	10		ACCBRO
Nc1ccc(CC2=[NH+]CCN2)cc1	1592158	169291249	/nfs/dbraw/zinc/29/12/49/169291249.db2.gz	NTVVAXXCLZJWPT-UHFFFAOYSA-N	1	0	175.235	0.813	40	10		ACCBRO
Nc1ccc(CN2CC[NH2+]CC2)cc1	39115498	169291381	/nfs/dbraw/zinc/29/13/81/169291381.db2.gz	YTUKQWQYHKOYCO-UHFFFAOYSA-N	1	0	191.278	0.674	40	10	in-vitro	ACCBRO
CC(=O)OCN[N+](C)=O	2022019	171003815	/nfs/dbraw/zinc/00/38/15/171003815.db2.gz	BELPJCDYWUCHKF-AATRIKPKSA-N	1	0	132.119	0.099	40	10		ACCBRO
Oc1ccc(O)c2c1C[NH2+]C[C@H]2O	24717680	171044252	/nfs/dbraw/zinc/04/42/52/171044252.db2.gz	LQGQUVMXXUHCST-MRVPVSSYSA-N	1	0	181.191	0.234	40	10		ACCBRO
Oc1ccc(O)c2c1C[NH2+]C[C@@H]2O	24717683	171044552	/nfs/dbraw/zinc/04/45/52/171044552.db2.gz	LQGQUVMXXUHCST-QMMMGPOBSA-N	1	0	181.191	0.234	40	10		ACCBRO
Oc1cccc2c1C[NH2+]C[C@H]2O	39243584	171077408	/nfs/dbraw/zinc/07/74/08/171077408.db2.gz	VOVOOLZOADWHLB-SECBINFHSA-N	1	0	165.192	0.529	40	10	in-vitro	ACCBRO
Oc1cccc2c1C[NH2+]C[C@@H]2O	39243583	171077464	/nfs/dbraw/zinc/07/74/64/171077464.db2.gz	VOVOOLZOADWHLB-VIFPVBQESA-N	1	0	165.192	0.529	40	10	in-vitro	ACCBRO
Oc1ccc(O)c2c1CC[NH2+]C2	104675929	171148315	/nfs/dbraw/zinc/14/83/15/171148315.db2.gz	IMVDGTOZDGCTNW-UHFFFAOYSA-N	1	0	165.192	0.744	40	10		ACCBRO
Cc1c(O)c(O)c(C)c(CC[NH3+])c1O	1586034	342949101	/nfs/dbraw/zinc/94/91/01/342949101.db2.gz	XVCHFWOASRHNAW-UHFFFAOYSA-N	1	0	197.234	0.921	40	10		ACCBRO
C[NH+](C)C[C@H](O)c1ccc(O)c(O)c1	1678569	342957521	/nfs/dbraw/zinc/95/75/21/342957521.db2.gz	RLATYNCITHOLTJ-JTQLQIEISA-N	1	0	197.234	0.693	40	10	in-vitro	ACCBRO
C[NH+](C)C[C@@H](O)c1ccc(O)c(O)c1	2034782	342967834	/nfs/dbraw/zinc/96/78/34/342967834.db2.gz	RLATYNCITHOLTJ-SNVBAGLBSA-N	1	0	197.234	0.693	40	10	in-vitro	ACCBRO
C[NH2+]CCOc1ccc(N)cc1	41168073	343231207	/nfs/dbraw/zinc/23/12/07/343231207.db2.gz	SZPURUFKELHEJY-UHFFFAOYSA-N	1	0	166.224	0.867	40	10		ACCBRO
CN(CC[NH3+])Cc1ccccc1O	54416917	343323878	/nfs/dbraw/zinc/32/38/78/343323878.db2.gz	CHRWSWGKLOZXSB-UHFFFAOYSA-N	1	0	180.251	0.783	40	10		ACCBRO
N#[N+]N=C(N)N	104091058	343728490	/nfs/dbraw/zinc/72/84/90/343728490.db2.gz	FRVOXOGJJXLSSY-UHFFFAOYSA-N	1	0	85.070	0.190	40	10		ACCBRO
COC(=O)C([N+]#N)c1ccccc1	114063973	343761410	/nfs/dbraw/zinc/76/14/10/343761410.db2.gz	HYAAEBUKCXOFDT-UHFFFAOYSA-N	1	0	176.175	0.879	40	10		ACCBRO
OCC[NH2+]Cc1ccccc1O	1688931	351293805	/nfs/dbraw/zinc/29/38/05/351293805.db2.gz	DDNZKESRAINYTI-UHFFFAOYSA-N	1	0	167.208	0.474	40	10		ACCBRO
O[C@H]1CSC2=[N+]1CCS2	1720997	351297653	/nfs/dbraw/zinc/29/76/53/351297653.db2.gz	NOWWXLMQQVFTFR-BYPYZUCNSA-N	1	0	162.259	0.167	40	10		ACCBRO
N#[N+]N=C1NCCN1	4722293	351332683	/nfs/dbraw/zinc/33/26/83/351332683.db2.gz	IMKJGYGYFJMUAM-UHFFFAOYSA-N	1	0	111.108	0.256	40	10		ACCBRO
O[C@@H]1CSC2=[N+]1CCS2	4972322	351335239	/nfs/dbraw/zinc/33/52/39/351335239.db2.gz	NOWWXLMQQVFTFR-SCSAIBSYSA-N	1	0	162.259	0.167	40	10		ACCBRO
CC(C)[N+]#N	5167661	351340555	/nfs/dbraw/zinc/34/05/55/351340555.db2.gz	IHDRXDWUDBSDAN-UHFFFAOYSA-N	1	0	70.095	0.697	40	10		ACCBRO
Oc1cc2c(cc1O)CC[NH2+]CC2	13650238	351371068	/nfs/dbraw/zinc/37/10/68/351371068.db2.gz	LPJMTSQTVDKBCO-UHFFFAOYSA-N	1	0	179.219	0.786	40	10		ACCBRO
Oc1cc2c(cc1O)C[NH2+]C2	38536748	351482351	/nfs/dbraw/zinc/48/23/51/351482351.db2.gz	ZRAUGZJONYATGX-UHFFFAOYSA-N	1	0	151.165	0.701	40	10		ACCBRO
Oc1ccc2c(c1O)C[NH2+]C[C@H]2O	39348863	351500867	/nfs/dbraw/zinc/50/08/67/351500867.db2.gz	VHZPUPXZOGLSLN-MRVPVSSYSA-N	1	0	181.191	0.234	40	10		ACCBRO
Oc1ccc2c(c1O)C[NH2+]C[C@@H]2O	39348864	351501308	/nfs/dbraw/zinc/50/13/08/351501308.db2.gz	VHZPUPXZOGLSLN-QMMMGPOBSA-N	1	0	181.191	0.234	40	10		ACCBRO
[NH3+]Cc1cc(O)c(O)cc1O	90608806	527250192	/nfs/dbraw/zinc/25/01/92/527250192.db2.gz	BHUFLVAXHNGAPA-UHFFFAOYSA-N	1	0	155.153	0.262	40	10		ACCBRO