smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(O)C(=O)C[NH3+]	5463736	343003455	/nfs/dbraw/zinc/00/34/55/343003455.db2.gz	SAHKRARBJVIRKN-UHFFFAOYSA-N	1	0	104.109	-1.207	50	30		AAEARO
C#CC(=O)NCC[NH3+]	37902461	166011910	/nfs/dbraw/zinc/01/19/10/166011910.db2.gz	PPXDNHPXZMDCMP-UHFFFAOYSA-N	1	0	112.132	-1.306	50	30		AAEARO
C#CC1(O)C[NH2+]C1	84351363	166014061	/nfs/dbraw/zinc/01/40/61/166014061.db2.gz	RYLDTOYSHMIBGP-UHFFFAOYSA-N	1	0	97.117	-1.046	50	30		AAEARO
C#CCNC(=O)C[NH3+]	19482478	166020761	/nfs/dbraw/zinc/02/07/61/166020761.db2.gz	HMIGLLCMSYLMJN-UHFFFAOYSA-N	1	0	112.132	-1.306	50	30	in-vitro	AAEARO
C#CCS(=O)(=O)CC[NH3+]	58249963	166029153	/nfs/dbraw/zinc/02/91/53/166029153.db2.gz	VJLVOMXWJJAFPN-UHFFFAOYSA-N	1	0	147.199	-1.007	50	30	in-vitro	AAEARO
C#CC[C@@H]([NH3+])C(N)=O	78724393	166032891	/nfs/dbraw/zinc/03/28/91/166032891.db2.gz	HTEIULCKLVWXAB-SCSAIBSYSA-N	1	0	112.132	-1.178	50	30	in-vitro	AAEARO
C#CC[C@H]([NH3+])C(N)=O	38350009	166033859	/nfs/dbraw/zinc/03/38/59/166033859.db2.gz	HTEIULCKLVWXAB-BYPYZUCNSA-N	1	0	112.132	-1.178	50	30	in-vitro	AAEARO
C#C[C@H]([NH3+])CO	60198352	166040083	/nfs/dbraw/zinc/04/00/83/166040083.db2.gz	RSUWHQXXMTYZTI-BYPYZUCNSA-N	1	0	85.106	-1.061	50	30	in-vitro	AAEARO
CNC(NCCO)=[NH+]C	58154429	166069237	/nfs/dbraw/zinc/06/92/37/166069237.db2.gz	VKSFBOJMWLJXCJ-UHFFFAOYSA-N	1	0	131.179	-1.227	50	30		AAEARO
CC(=O)NC(N)=[NH2+]	5196194	166269346	/nfs/dbraw/zinc/26/93/46/166269346.db2.gz	NGGXACLSAZXJGM-UHFFFAOYSA-N	1	0	101.109	-1.194	50	30	in-vitro	AAEARO
C[O+]=NN(O)CC(N)=O	225289459	168075538	/nfs/dbraw/zinc/07/55/38/168075538.db2.gz	KNVPNIIBMHAWLZ-UHFFFAOYSA-O	1	0	134.115	-1.113	50	30		AAEARO
COCCNC(=[NH2+])NCCO	58064545	168151371	/nfs/dbraw/zinc/15/13/71/168151371.db2.gz	UVPODCXFVWMIGM-UHFFFAOYSA-N	1	0	161.205	-1.471	50	30		AAEARO
CS(=O)(=O)OC1C[NH2+]C1	60262883	168293722	/nfs/dbraw/zinc/29/37/22/168293722.db2.gz	OQKCHUBGQMUWHK-UHFFFAOYSA-N	1	0	151.187	-1.066	50	30		AAEARO
C[C@@H]([NH3+])C(=O)NO	3997605	168357819	/nfs/dbraw/zinc/35/78/19/168357819.db2.gz	BAAQJFBTHFOHLY-UWTATZPHSA-N	1	0	104.109	-1.161	50	30	in-vitro	AAEARO
N#CCNC(=O)C[NH3+]	19504605	169097088	/nfs/dbraw/zinc/09/70/88/169097088.db2.gz	MTHUPGKUEISSDE-UHFFFAOYSA-N	1	0	113.120	-1.415	50	30		AAEARO
NC(NCCC[C@H]([NH3+])C(=O)[O-])=[NH+]O	4096974	169146668	/nfs/dbraw/zinc/14/66/68/169146668.db2.gz	FQWRAVYMZULPNK-BYPYZUCNSA-N	1	0	190.203	-1.528	50	30	endogenous,in-man	AAEARO
NC(=O)C[n+]1ccc(C(N)=O)cc1	1766719	169154530	/nfs/dbraw/zinc/15/45/30/169154530.db2.gz	MMEGIBPDTVXIDZ-UHFFFAOYSA-O	1	0	180.187	-1.442	50	30		AAEARO
NC(=O)C[n+]1cccc(C(N)=O)c1	1726451	169154844	/nfs/dbraw/zinc/15/48/44/169154844.db2.gz	ZTFCDDYKNBRHDL-UHFFFAOYSA-O	1	0	180.187	-1.442	50	30		AAEARO
[NH3+]CC#CCO	39270877	169173251	/nfs/dbraw/zinc/17/32/51/169173251.db2.gz	CETGYTZOZAIXBU-UHFFFAOYSA-N	1	0	85.106	-1.059	50	30		AAEARO
[NH3+]CC#CC[C@H]([NH3+])C(=O)[O-]	32216164	169173362	/nfs/dbraw/zinc/17/33/62/169173362.db2.gz	BHLMPCPJODEJRG-YFKPBYRVSA-N	1	0	142.158	-1.250	50	30		AAEARO
[NH3+]CC#CC[C@@H]([NH3+])C(=O)[O-]	32216162	169173727	/nfs/dbraw/zinc/17/37/27/169173727.db2.gz	BHLMPCPJODEJRG-RXMQYKEDSA-N	1	0	142.158	-1.250	50	30		AAEARO
[NH3+]CCCNC(=O)/C=N/O	20157074	169183803	/nfs/dbraw/zinc/18/38/03/169183803.db2.gz	ZYVDPFQBNSNJJN-XBXARRHUSA-N	1	0	145.162	-1.089	50	30		AAEARO
NCCNC(N)=[NH2+]	33605594	169188660	/nfs/dbraw/zinc/18/86/60/169188660.db2.gz	MXDAOHAPVWZSQU-UHFFFAOYSA-N	1	0	102.141	-1.782	50	30		AAEARO
[NH3+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	3643660	169205145	/nfs/dbraw/zinc/20/51/45/169205145.db2.gz	HDXVFGYNQCBFKD-JGWLITMVSA-N	1	0	179.172	-3.412	50	30	in-vitro	AAEARO
N[NH+]=C1NCCN1	1683858	169233590	/nfs/dbraw/zinc/23/35/90/169233590.db2.gz	WIPKZLIKOXLWCF-UHFFFAOYSA-N	1	0	100.125	-1.591	50	30	in-vitro	AAEARO
[NH3+][C@@H](/C=N/O)[C@@H](O)[C@H](O)[C@H](O)CO	100018983	169241720	/nfs/dbraw/zinc/24/17/20/169241720.db2.gz	FVDKDBIDDMOXSP-ZXENJKTBSA-N	1	0	194.187	-3.151	50	30		AAEARO
[NH3+][C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O	3643638	169247891	/nfs/dbraw/zinc/24/78/91/169247891.db2.gz	FOEXHEVNPRRHDY-SLPGGIOYSA-N	1	0	179.172	-3.412	50	30	biogenic,in-vitro	AAEARO
[NH3+][C@@H]1CCN(O)C1=O	3791818	169254363	/nfs/dbraw/zinc/25/43/63/169254363.db2.gz	HCKUBNLZMKAEIN-GSVOUGTGSA-N	1	0	116.120	-1.065	50	30	in-vitro	AAEARO
[NH3+][C@H](CO)C(=O)NO	4507561	169265371	/nfs/dbraw/zinc/26/53/71/169265371.db2.gz	LELJBJGDDGUFRP-UWTATZPHSA-N	1	0	120.108	-2.189	50	30	in-vitro	AAEARO
[NH3+][C@H]1CCN(O)C1=O	3870324	169275286	/nfs/dbraw/zinc/27/52/86/169275286.db2.gz	HCKUBNLZMKAEIN-VKHMYHEASA-N	1	0	116.120	-1.065	50	30	in-vitro	AAEARO
C#C[C@@H]([NH3+])CO	60198355	171197045	/nfs/dbraw/zinc/19/70/45/171197045.db2.gz	RSUWHQXXMTYZTI-SCSAIBSYSA-N	1	0	85.106	-1.061	50	30	in-vitro	AAEARO
C#CCNC(=O)CN1CC[NH2+]CC1	19471675	171211328	/nfs/dbraw/zinc/21/13/28/171211328.db2.gz	QTRUBPUXLDLDOI-UHFFFAOYSA-N	1	0	181.239	-1.359	50	30		AAEARO
C[C@H]([NH3+])C(=O)NO	3997604	342986693	/nfs/dbraw/zinc/98/66/93/342986693.db2.gz	BAAQJFBTHFOHLY-REOHCLBHSA-N	1	0	104.109	-1.161	50	30	in-vitro	AAEARO
C[C@H](O)[C@H](O)[C@@H]([NH3+])CC=O	6021130	343011121	/nfs/dbraw/zinc/01/11/21/343011121.db2.gz	WPJRFCZKZXBUNI-ZLUOBGJFSA-N	1	0	147.174	-1.356	50	30	in-vitro	AAEARO
CNC(=C[N+](=O)[O-])NC(N)=[NH2+]	12949817	343032592	/nfs/dbraw/zinc/03/25/92/343032592.db2.gz	LOSSUBRUNJRFOX-NSCUHMNNSA-N	1	0	159.149	-1.445	50	30		AAEARO
C[NH+]1CCN(C/C(N)=N/O)CC1	19439526	343055059	/nfs/dbraw/zinc/05/50/59/343055059.db2.gz	OCKWQPYGAAJALM-UHFFFAOYSA-N	1	0	172.232	-1.020	50	30	in-vitro	AAEARO
C#CC[NH+](CCO)CCO	41636087	343235687	/nfs/dbraw/zinc/23/56/87/343235687.db2.gz	QJINTNRMWKIUTO-UHFFFAOYSA-N	1	0	143.186	-1.094	50	30		AAEARO
CC(C)S(=O)(=O)NC(N)=[NH2+]	72406639	343569436	/nfs/dbraw/zinc/56/94/36/343569436.db2.gz	MBOSLEUEPBLHOQ-UHFFFAOYSA-N	1	0	165.218	-1.002	50	30		AAEARO
CC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+]	252586019	344903714	/nfs/dbraw/zinc/90/37/14/344903714.db2.gz	MXWHMTNPTTVWDM-UHFFFAOYSA-N	1	0	184.207	-1.686	50	30	in-vitro	AAEARO
OC[P+](CO)(CO)CO	3957736	351324135	/nfs/dbraw/zinc/32/41/35/351324135.db2.gz	FAUOSXUSCVJWAY-UHFFFAOYSA-N	1	0	155.110	-1.197	50	30	in-vitro	AAEARO
OCC[S+](CCO)CCO	4428266	351329079	/nfs/dbraw/zinc/32/90/79/351329079.db2.gz	UCDCANRDHNHXOF-UHFFFAOYSA-N	1	0	167.250	-1.418	50	30		AAEARO