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)[N@H+](CC#CCO)CCO	1710095	342961004	/nfs/dbraw/zinc/96/10/04/342961004.db2.gz	JNBBTBZJALNKHH-UHFFFAOYSA-N	1	1	171.240	-0.315	50	30		ABEAMO
C[NH+]1CCN(C(=O)CC#N)CC1	19229900	343051950	/nfs/dbraw/zinc/05/19/50/343051950.db2.gz	DJWSZBRFBMIGIW-UHFFFAOYSA-N	1	1	167.212	-0.326	50	30	in-vitro	ABEAMO
C[NH+]1CCN(CC/C(N)=N/O)CC1	19430594	343055243	/nfs/dbraw/zinc/05/52/43/343055243.db2.gz	QLBHBZSLRDGQTH-UHFFFAOYSA-N	1	1	186.259	-0.630	50	30	in-vitro	ABEAMO
CC(C)[N@@H+]1CCO[C@H](/C(N)=N/O)C1	95942426	343692412	/nfs/dbraw/zinc/69/24/12/343692412.db2.gz	WZSVCPOWJUYZGQ-ZETCQYMHSA-N	1	1	187.243	-0.158	50	30	in-vitro	ABEAMO
CC(C)[N@H+]1CCO[C@H](/C(N)=N/O)C1	95942426	343692413	/nfs/dbraw/zinc/69/24/13/343692413.db2.gz	WZSVCPOWJUYZGQ-ZETCQYMHSA-N	1	1	187.243	-0.158	50	30	in-vitro	ABEAMO
C#CC[N@@H+](C)CCO	1639901	166019057	/nfs/dbraw/zinc/01/90/57/166019057.db2.gz	FKPAVGPHHCZBEB-UHFFFAOYSA-N	1	1	113.160	-0.456	50	30	in-vitro	ABEAMO
C#CC[C@@H]([NH3+])C(=O)OC	13356440	166031519	/nfs/dbraw/zinc/03/15/19/166031519.db2.gz	GHQXMDDXHKPECL-RXMQYKEDSA-N	1	1	127.143	-0.490	50	30	in-vitro	ABEAMO
C#CC[C@H]([NH3+])C(=O)OC	34528715	166034518	/nfs/dbraw/zinc/03/45/18/166034518.db2.gz	GHQXMDDXHKPECL-YFKPBYRVSA-N	1	1	127.143	-0.490	50	30		ABEAMO
C=CC[NH+]1CCN(CCO)CC1	22579903	166181036	/nfs/dbraw/zinc/18/10/36/166181036.db2.gz	OIIANXCKEGUVFK-UHFFFAOYSA-N	1	1	170.256	-0.218	50	30	in-vitro	ABEAMO
CC12CN3C[NH+](C1)CC(C)(C3)C2=NN	19318873	166711306	/nfs/dbraw/zinc/71/13/06/166711306.db2.gz	DLKJELWLPBKHMT-UHFFFAOYSA-N	1	1	194.282	-0.084	50	30		ABEAMO
CCOC(=O)[C@@H]([NH3+])CS	19943814	167347636	/nfs/dbraw/zinc/34/76/36/167347636.db2.gz	YVKSGVDJQXLXDV-BYPYZUCNSA-N	1	1	149.215	-0.193	50	30	biogenic,in-man	ABEAMO
CCOC(=O)[C@H]([NH3+])CS	19943817	167358677	/nfs/dbraw/zinc/35/86/77/167358677.db2.gz	YVKSGVDJQXLXDV-SCSAIBSYSA-N	1	1	149.215	-0.193	50	30	in-vitro	ABEAMO
CNC(=O)C[NH+]1CCC(=NO)CC1	19426655	167953803	/nfs/dbraw/zinc/95/38/03/167953803.db2.gz	TUVGTXKCZHCYQK-UHFFFAOYSA-N	1	1	185.227	-0.342	50	30		ABEAMO
COC(=O)[C@@H]([NH3+])CS	19230196	168108076	/nfs/dbraw/zinc/10/80/76/168108076.db2.gz	MCYHPZGUONZRGO-VKHMYHEASA-N	1	1	135.188	-0.584	50	30	world	ABEAMO
COC(=O)[C@H]([NH3+])CS	19230197	168119367	/nfs/dbraw/zinc/11/93/67/168119367.db2.gz	MCYHPZGUONZRGO-GSVOUGTGSA-N	1	1	135.188	-0.584	50	30	world	ABEAMO
COCC[N@@H+](C)C[C@@H]1CO1	42459134	168160215	/nfs/dbraw/zinc/16/02/15/168160215.db2.gz	OPVYLLPAXZPCKX-SSDOTTSWSA-N	1	1	145.202	-0.037	50	30	in-vitro	ABEAMO
COCC[N@@H+](C)C[C@H]1CO1	42459136	168161029	/nfs/dbraw/zinc/16/10/29/168161029.db2.gz	OPVYLLPAXZPCKX-ZETCQYMHSA-N	1	1	145.202	-0.037	50	30	in-vitro	ABEAMO
CSC(=N)NC(N)=[NH2+]	78710885	168296726	/nfs/dbraw/zinc/29/67/26/168296726.db2.gz	LVMZCNBYTSGGIQ-UHFFFAOYSA-N	1	1	132.192	-0.442	50	30	in-vitro	ABEAMO
C[C@@H]([NH3+])[C@@H](C#N)C(N)=S	66323312	168366495	/nfs/dbraw/zinc/36/64/95/168366495.db2.gz	REJBMKMSTYYIIN-QWWZWVQMSA-N	1	1	143.215	-0.241	50	30		ABEAMO
C[C@@H]([NH3+])[C@H](C#N)C(N)=S	66323314	168368955	/nfs/dbraw/zinc/36/89/55/168368955.db2.gz	REJBMKMSTYYIIN-DMTCNVIQSA-N	1	1	143.215	-0.241	50	30		ABEAMO
N/C(CC[NH+]1CCOCC1)=N\O	13116163	169132802	/nfs/dbraw/zinc/13/28/02/169132802.db2.gz	VGMYEKAPTYTGAL-UHFFFAOYSA-N	1	1	173.216	-0.545	50	30	in-vitro	ABEAMO
N/C(=[NH+]\O)N1CCOCC1	16138169	169132835	/nfs/dbraw/zinc/13/28/35/169132835.db2.gz	VQTABDIYPJEHBR-UHFFFAOYSA-N	1	1	145.162	-0.978	50	30		ABEAMO
N/C(C[NH+]1CCC(O)CC1)=N/O	19519414	169133444	/nfs/dbraw/zinc/13/34/44/169133444.db2.gz	CNIZCAPLERLENN-UHFFFAOYSA-N	1	1	173.216	-0.811	50	30	in-vitro	ABEAMO
N[NH+]=C(N)c1cccnc1	2580892	169135215	/nfs/dbraw/zinc/13/52/15/169135215.db2.gz	ZQEQWIOVVRAREK-UHFFFAOYSA-N	1	1	136.158	-0.339	50	30	in-vitro	ABEAMO
NC(=O)C[NH+]1CCC(=NO)CC1	9256676	169152136	/nfs/dbraw/zinc/15/21/36/169152136.db2.gz	UMHVWNLLJUZCFC-UHFFFAOYSA-N	1	1	171.200	-0.602	50	30	in-vitro	ABEAMO
CN(O)C(=O)C[NH+](C)C	2386046	171005348	/nfs/dbraw/zinc/00/53/48/171005348.db2.gz	SEKVYKWEEZWQBZ-UHFFFAOYSA-N	1	1	132.163	-0.604	50	30	in-vitro	ABEAMO
C#CCOC(=O)C[NH3+]	34406339	171055190	/nfs/dbraw/zinc/05/51/90/171055190.db2.gz	LVXKXXVVNAOYRJ-UHFFFAOYSA-N	1	1	113.116	-0.879	50	30		ABEAMO
C#CCN1CC[NH2+]CC1=O	82473435	171168762	/nfs/dbraw/zinc/16/87/62/171168762.db2.gz	VCKBIHFIJZFNKN-UHFFFAOYSA-N	1	1	138.170	-0.949	50	30	in-vitro	ABEAMO
C#CCC[N@@H+]1CCC[C@@H]1C(N)=O	70159580	171194747	/nfs/dbraw/zinc/19/47/47/171194747.db2.gz	DAHAWVLLTSHSIH-MRVPVSSYSA-N	1	1	166.224	-0.041	50	30		ABEAMO
C#CCC[N@@H+]1CCC[C@H]1C(N)=O	70159581	171195257	/nfs/dbraw/zinc/19/52/57/171195257.db2.gz	DAHAWVLLTSHSIH-QMMMGPOBSA-N	1	1	166.224	-0.041	50	30		ABEAMO
CC#CC[C@@H]([NH3+])C(=O)OC	69553416	171218862	/nfs/dbraw/zinc/21/88/62/171218862.db2.gz	KPIICCBOPBJQFA-ZCFIWIBFSA-N	1	1	141.170	-0.100	50	30		ABEAMO
CC#CC[C@H]([NH3+])C(=O)OC	69553414	171219203	/nfs/dbraw/zinc/21/92/03/171219203.db2.gz	KPIICCBOPBJQFA-LURJTMIESA-N	1	1	141.170	-0.100	50	30		ABEAMO
CN(C)/C=[NH+]/c1nonc1C(N)=O	4480620	342991978	/nfs/dbraw/zinc/99/19/78/342991978.db2.gz	FMHVBZXCDHSFSL-FPYGCLRLSA-N	1	1	183.171	-0.610	50	30		ABEAMO
C[n+]1cccc(CNC(=O)/C=N\O)c1	13119649	343033151	/nfs/dbraw/zinc/03/31/51/343033151.db2.gz	PQSNZSXNLIUOCM-UHFFFAOYSA-O	1	1	194.214	-0.413	50	30		ABEAMO
C[NH+]1CCN(C[C@H]2CO2)CC1	22214410	343080985	/nfs/dbraw/zinc/08/09/85/343080985.db2.gz	HUPJJZNDTARPJL-QMMMGPOBSA-N	1	1	156.229	-0.367	50	30	in-vitro	ABEAMO
C[NH+]1CCN(C[C@@H]2CO2)CC1	22214407	343080701	/nfs/dbraw/zinc/08/07/01/343080701.db2.gz	HUPJJZNDTARPJL-MRVPVSSYSA-N	1	1	156.229	-0.367	50	30	in-vitro	ABEAMO
CC12CN3CC[N@@H+](CC(C3)/C1=N\N)C2	22939562	343082751	/nfs/dbraw/zinc/08/27/51/343082751.db2.gz	CUXOIQPMQSZQQV-FMIVXFBMSA-N	1	1	194.282	-0.432	50	30		ABEAMO
C=CC[NH+]1CC(O)C1	36436721	343145137	/nfs/dbraw/zinc/14/51/37/343145137.db2.gz	CETSLBICOFFQIG-UHFFFAOYSA-N	1	1	113.160	-0.151	50	30		ABEAMO
C[NH+]1CCN(CC=O)CC1	48231366	343274228	/nfs/dbraw/zinc/27/42/28/343274228.db2.gz	HTALWDRNRKAFMF-UHFFFAOYSA-N	1	1	142.202	-0.567	50	30		ABEAMO
C[C@H]([NH3+])[C@@H](C#N)C(N)=S	66323311	343409854	/nfs/dbraw/zinc/40/98/54/343409854.db2.gz	REJBMKMSTYYIIN-IUYQGCFVSA-N	1	1	143.215	-0.241	50	30		ABEAMO
C[C@H]([NH3+])[C@H](C#N)C(N)=S	66323313	343409982	/nfs/dbraw/zinc/40/99/82/343409982.db2.gz	REJBMKMSTYYIIN-IMJSIDKUSA-N	1	1	143.215	-0.241	50	30		ABEAMO
CC(C)[N@@H+]1CCO[C@@H](/C(N)=N/O)C1	86654842	343652856	/nfs/dbraw/zinc/65/28/56/343652856.db2.gz	WZSVCPOWJUYZGQ-SSDOTTSWSA-N	1	1	187.243	-0.158	50	30	in-vitro	ABEAMO
CC(C)[N@H+]1CCO[C@@H](/C(N)=N/O)C1	86654842	343652858	/nfs/dbraw/zinc/65/28/58/343652858.db2.gz	WZSVCPOWJUYZGQ-SSDOTTSWSA-N	1	1	187.243	-0.158	50	30	in-vitro	ABEAMO
C[NH+](C)CC=O	100026653	343709275	/nfs/dbraw/zinc/70/92/75/343709275.db2.gz	GRWPTSXPZYCYOM-UHFFFAOYSA-N	1	1	87.122	-0.253	50	30		ABEAMO
N#CCCNCC[NH2+]CCC#N	19229903	351387464	/nfs/dbraw/zinc/38/74/64/351387464.db2.gz	RHRVANRKEISTIR-UHFFFAOYSA-N	1	1	166.228	-0.007	50	30		ABEAMO
CC12CN3CC(C[N@@H+](C3)C1)/C2=N\N	100326801	629680747	/nfs/dbraw/zinc/68/07/47/629680747.db2.gz	CBEYKRHVECVFFR-DHZHZOJOSA-N	1	1	180.255	-0.474	50	30		ABEAMO
C[NH+](C)C/C(N)=N\O	19424528	1224163490	/nfs/dbraw/zinc/16/34/90/1224163490.db2.gz	XTDHXKQOPRQCKF-UHFFFAOYSA-N	1	1	117.152	-0.706	50	30	in-vitro	ABEAMO
N/C(=N/O)[C@H]1C[N@H+]2CCC[C@H]2CO1	85791617	537914099	/nfs/dbraw/zinc/91/40/99/537914099.db2.gz	NUJDTUCTLNPQAS-NKWVEPMBSA-N	1	1	185.227	-0.404	50	30		ABEAMO