smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(O)c([C@H](C)[NH3+])cc1Cl	71454591	572822930	/nfs/dbraw/zinc/82/29/30/572822930.db2.gz	HXYBINAGSWQQAH-LURJTMIESA-N	1	0	185.654	2.374	50	10		AECARO
Cc1cc(O)c([C@@H](C)[NH3+])cc1Cl	71454590	572823883	/nfs/dbraw/zinc/82/38/83/572823883.db2.gz	HXYBINAGSWQQAH-ZCFIWIBFSA-N	1	0	185.654	2.374	50	10		AECARO
[NH3+]Cc1ccc(N2CCCCC2)cc1	4272164	132180706	/nfs/dbraw/zinc/18/07/06/132180706.db2.gz	WROBJEHXMLQDQP-UHFFFAOYSA-N	1	0	190.290	2.136	50	10	in-vitro	AECARO
CCCC1=[N+](C)CCn2c(C)ccc21	249630	342932007	/nfs/dbraw/zinc/93/20/07/342932007.db2.gz	NUDBDBGQNBIJQC-UHFFFAOYSA-N	1	0	191.298	2.042	50	10		AECARO
CCCC1=[N+](CC)CCn2cccc21	499181	342939920	/nfs/dbraw/zinc/93/99/20/342939920.db2.gz	NIGXJTKYPGKRKZ-UHFFFAOYSA-N	1	0	191.298	2.123	50	10		AECARO
C[NH+](C)Cc1cc(Cl)ccc1O	4808695	342996203	/nfs/dbraw/zinc/99/62/03/342996203.db2.gz	WPEGHIRPYPPYDO-UHFFFAOYSA-N	1	0	185.654	2.107	50	10		AECARO
Cc1cc(C[NH3+])ccc1N1CCCC1	33414656	343104599	/nfs/dbraw/zinc/10/45/99/343104599.db2.gz	LZKRCIGHVSNNRS-UHFFFAOYSA-N	1	0	190.290	2.054	50	10	in-vitro	AECARO
Cc1cc(O)c(C[N+](C)(C)C)cc1C	65336760	343408533	/nfs/dbraw/zinc/40/85/33/343408533.db2.gz	PFWAOLXVFXWRSS-UHFFFAOYSA-O	1	0	194.298	2.215	50	10		AECARO
CC(C)(C)N(O)[N+](=O)C(C)(C)C	1579032	166343175	/nfs/dbraw/zinc/34/31/75/166343175.db2.gz	QQRGPQCRNDOEIJ-MDZDMXLPSA-N	1	0	174.244	2.056	50	10		AECARO
CC(C)(C)c1ccc(O)c(C[NH3+])c1	29220007	166384163	/nfs/dbraw/zinc/38/41/63/166384163.db2.gz	PJASVRRDDNCQFM-UHFFFAOYSA-N	1	0	179.263	2.148	50	10		AECARO
CC(C)(C)c1ccc(C[NH3+])c(O)c1	3933112	166384506	/nfs/dbraw/zinc/38/45/06/166384506.db2.gz	PWOCHOFQRPPKPU-UHFFFAOYSA-N	1	0	179.263	2.148	50	10		AECARO
CC[NH+](CC)CCc1ccc(N)cc1	11570431	167166225	/nfs/dbraw/zinc/16/62/25/167166225.db2.gz	IMMDNRXGZICMBC-UHFFFAOYSA-N	1	0	192.306	2.153	50	10	in-vitro	AECARO
CC[NH+](CC)Cc1ccccc1O	2037483	167170173	/nfs/dbraw/zinc/17/01/73/167170173.db2.gz	IGXXOUGMPVOZFH-UHFFFAOYSA-N	1	0	179.263	2.234	50	10		AECARO
CC[NH+](CC)Cc1cc(F)ccc1O	59336784	167170368	/nfs/dbraw/zinc/17/03/68/167170368.db2.gz	SZUAYIXJGDMIQY-UHFFFAOYSA-N	1	0	197.253	2.373	50	10		AECARO
CC[NH+](CC)Cc1ccc(N)cc1	568257	167171017	/nfs/dbraw/zinc/17/10/17/167171017.db2.gz	AFHLJRYAVLIEMS-UHFFFAOYSA-N	1	0	178.279	2.111	50	10	in-vitro	AECARO
CCN(CC)c1ccc(C[NH2+]C)cc1	3888915	167172621	/nfs/dbraw/zinc/17/26/21/167172621.db2.gz	YNVPIIUJOMQLPO-UHFFFAOYSA-N	1	0	192.306	2.252	50	10		AECARO
CC[NH+](CC)c1ccc(N)cc1	388427	167172709	/nfs/dbraw/zinc/17/27/09/167172709.db2.gz	QNGVNLMMEQUVQK-UHFFFAOYSA-N	1	0	164.252	2.115	50	10	in-vitro	AECARO
CCN(CC)c1ccc(C[NH3+])cc1F	20469565	167173465	/nfs/dbraw/zinc/17/34/65/167173465.db2.gz	DJZWDGCOUKUDBY-UHFFFAOYSA-N	1	0	196.269	2.131	50	10	in-vitro	AECARO
CC[NH2+]Cc1c(O)cccc1Cl	83551524	167273966	/nfs/dbraw/zinc/27/39/66/167273966.db2.gz	MHOWFQGBMLLDFK-UHFFFAOYSA-N	1	0	185.654	2.155	50	10		AECARO
CC[NH2+]Cc1cc(Cl)ccc1O	19434862	167275659	/nfs/dbraw/zinc/27/56/59/167275659.db2.gz	IGZGODFWUJDHQK-UHFFFAOYSA-N	1	0	185.654	2.155	50	10	in-vitro	AECARO
CN(C)c1ccc(C[NH2+]C2CC2)cc1	6871499	167855487	/nfs/dbraw/zinc/85/54/87/167855487.db2.gz	KLADCJFMNVMLCQ-UHFFFAOYSA-N	1	0	190.290	2.005	50	10	in-vitro	AECARO
C[NH2+]Cc1ccc(N2CCCC2)cc1	3888946	168017867	/nfs/dbraw/zinc/01/78/67/168017867.db2.gz	DJSIBXGPJNBMBD-UHFFFAOYSA-N	1	0	190.290	2.006	50	10		AECARO
C[C@@H]([NH3+])c1ccc(N2CCCC2)cc1	12345318	168370445	/nfs/dbraw/zinc/37/04/45/168370445.db2.gz	OCZYPQZGADEYRH-SNVBAGLBSA-N	1	0	190.290	2.307	50	10		AECARO
C[C@@H]([NH2+]Cc1ccccc1O)C1CC1	35733371	168382647	/nfs/dbraw/zinc/38/26/47/168382647.db2.gz	VDDXGBZNADLHEX-SECBINFHSA-N	1	0	191.274	2.280	50	10		AECARO
C[C@H]([NH2+]Cc1ccccc1O)C1CC1	35733370	168566861	/nfs/dbraw/zinc/56/68/61/168566861.db2.gz	VDDXGBZNADLHEX-VIFPVBQESA-N	1	0	191.274	2.280	50	10		AECARO
[NH3+]Cc1c(O)ccc2ccccc12	1679777	169219041	/nfs/dbraw/zinc/21/90/41/169219041.db2.gz	KAGRCSIJBVBXLY-UHFFFAOYSA-N	1	0	173.215	2.004	50	10		AECARO
[NH3+]Cc1cc2ccccc2cc1O	83340161	169220159	/nfs/dbraw/zinc/22/01/59/169220159.db2.gz	RLMFDOKZEMMCKC-UHFFFAOYSA-N	1	0	173.215	2.004	50	10	in-vitro	AECARO
Nc1ccc(C[NH+]2CCCCC2)cc1	378534	169291202	/nfs/dbraw/zinc/29/12/02/169291202.db2.gz	DRYFDUUAYSVNSN-UHFFFAOYSA-N	1	0	190.290	2.255	50	10	in-vitro	AECARO
Nc1ccc(Nc2cc[nH+]cc2)cc1	15894715	169292846	/nfs/dbraw/zinc/29/28/46/169292846.db2.gz	BGFGRYYEROKAHI-UHFFFAOYSA-N	1	0	185.230	2.407	50	10		AECARO
CC[n+]1ccccc1/C=C/c1cc[nH]c1	4656157	171013670	/nfs/dbraw/zinc/01/36/70/171013670.db2.gz	HDPRKTARSDWOPC-UHFFFAOYSA-O	1	0	199.277	2.493	50	10		AECARO
Oc1cccc(Cl)c1C[NH2+]C1CC1	83551176	171130481	/nfs/dbraw/zinc/13/04/81/171130481.db2.gz	UBXUWPNNIRLOGR-UHFFFAOYSA-N	1	0	197.665	2.298	50	10		AECARO
CC(C)[NH2+]Cc1ccc(N(C)C)cc1	152549	342928119	/nfs/dbraw/zinc/92/81/19/342928119.db2.gz	NZXPKDJRJFKEIC-UHFFFAOYSA-N	1	0	192.306	2.251	50	10	in-vitro	AECARO
CCC1=[N+](CC)CCn2c(C)ccc21	245886	342932091	/nfs/dbraw/zinc/93/20/91/342932091.db2.gz	LKKOEXZCCFITRV-UHFFFAOYSA-N	1	0	191.298	2.042	50	10		AECARO
Cc1ccc(C)c(C[NH+](C)C)c1O	393646	342937063	/nfs/dbraw/zinc/93/70/63/342937063.db2.gz	JCHIOWMYNIKOEE-UHFFFAOYSA-N	1	0	179.263	2.071	50	10	in-vitro	AECARO
Cc1cc(C)c(O)c(C[NH+](C)C)c1	1641638	342953784	/nfs/dbraw/zinc/95/37/84/342953784.db2.gz	BRGAQKOCAMGRJT-UHFFFAOYSA-N	1	0	179.263	2.071	50	10		AECARO
CCc1ccc(O)c(C[NH+](C)C)c1	2002581	342965861	/nfs/dbraw/zinc/96/58/61/342965861.db2.gz	FSBZQLGCTYKSMP-UHFFFAOYSA-N	1	0	179.263	2.016	50	10	in-vitro	AECARO
CN(C)c1ccc([C@H]2CCC[NH2+]2)cc1	2534011	342975000	/nfs/dbraw/zinc/97/50/00/342975000.db2.gz	DWLOCNSUEBLJCR-GFCCVEGCSA-N	1	0	190.290	2.177	50	10	in-vitro	AECARO
C[C@H]([NH3+])c1ccc(N2CCCC2)cc1	2538847	342975502	/nfs/dbraw/zinc/97/55/02/342975502.db2.gz	OCZYPQZGADEYRH-JTQLQIEISA-N	1	0	190.290	2.307	50	10		AECARO
CN(C)c1ccc([C@@H]2CCC[NH2+]2)cc1	2582566	342978874	/nfs/dbraw/zinc/97/88/74/342978874.db2.gz	DWLOCNSUEBLJCR-LBPRGKRZSA-N	1	0	190.290	2.177	50	10	in-vitro	AECARO
Cc1cc(Cl)cc(C[NH+](C)C)c1O	4962076	342997071	/nfs/dbraw/zinc/99/70/71/342997071.db2.gz	JEUQZLJVJCKHJK-UHFFFAOYSA-N	1	0	199.681	2.416	50	10	in-vitro	AECARO
CC[C@H]([NH3+])c1ccc(N(C)C)cc1C	5140018	342999190	/nfs/dbraw/zinc/99/91/90/342999190.db2.gz	RRHXDYJWVYFMKV-LBPRGKRZSA-N	1	0	192.306	2.471	50	10		AECARO
CC[C@@H]([NH3+])c1ccc(N(C)C)cc1C	5140120	342999215	/nfs/dbraw/zinc/99/92/15/342999215.db2.gz	RRHXDYJWVYFMKV-GFCCVEGCSA-N	1	0	192.306	2.471	50	10		AECARO
CCCC[NH2+]Cc1ccccc1O	5973594	343010627	/nfs/dbraw/zinc/01/06/27/343010627.db2.gz	PONJIBXMJRAIKJ-UHFFFAOYSA-N	1	0	179.263	2.282	50	10	in-vitro	AECARO
CCC[NH2+]Cc1ccc(N(C)C)cc1	6869109	343016981	/nfs/dbraw/zinc/01/69/81/343016981.db2.gz	BJMFUJRZOQGYSF-UHFFFAOYSA-N	1	0	192.306	2.252	50	10		AECARO
CC(C)[N@H+](C)Cc1ccc(N)cc1	22177181	343080197	/nfs/dbraw/zinc/08/01/97/343080197.db2.gz	INJQJBXWIQJXNG-UHFFFAOYSA-N	1	0	178.279	2.109	50	10		AECARO
Oc1ccccc1C[NH+]1CCCCC1	171779	351273828	/nfs/dbraw/zinc/27/38/28/351273828.db2.gz	FTKQHXNOTYHHLE-UHFFFAOYSA-N	1	0	191.274	2.378	50	10	in-vitro	AECARO
Oc1ccccc1C[NH2+]C1CCCC1	6322916	351350978	/nfs/dbraw/zinc/35/09/78/351350978.db2.gz	AYELNOWOKIVIKO-UHFFFAOYSA-N	1	0	191.274	2.424	50	10	in-vitro	AECARO
CC(C)([NH3+])c1ccc(Cl)cc1O	82878749	630049767	/nfs/dbraw/zinc/04/97/67/630049767.db2.gz	AMJBJWGODYJJJZ-UHFFFAOYSA-N	1	0	185.654	2.239	50	10		AECARO
CCCc1ccc(O)c([C@@H](C)[NH3+])c1	95781538	630202397	/nfs/dbraw/zinc/20/23/97/630202397.db2.gz	OXUIIKRNYCXVJQ-MRVPVSSYSA-N	1	0	179.263	2.364	50	10		AECARO
CCCc1ccc(O)c([C@H](C)[NH3+])c1	95770301	630203990	/nfs/dbraw/zinc/20/39/90/630203990.db2.gz	OXUIIKRNYCXVJQ-QMMMGPOBSA-N	1	0	179.263	2.364	50	10		AECARO