smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N/C(=N/O)N1CC[NH+](CCO)CC1	52833079	572400456	/nfs/dbraw/zinc/40/04/56/572400456.db2.gz	ONCQSVVJZGBRHP-UHFFFAOYSA-N	1	1	188.231	-1.700	40	30		AAEBMO
CNNC(=S)C(N)=[NH+]NC	4293433	342990130	/nfs/dbraw/zinc/99/01/30/342990130.db2.gz	OOSDVNNZFBFDRG-UHFFFAOYSA-N	1	1	161.234	-1.059	40	30		AAEBMO
C[NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	6068332	168036427	/nfs/dbraw/zinc/03/64/27/168036427.db2.gz	LDDMACCNBZAMSG-BDVNFPICSA-N	1	1	193.199	-3.152	40	30	in-vitro	AAEBMO
C[NH2+][C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	34800322	168037506	/nfs/dbraw/zinc/03/75/06/168037506.db2.gz	LDDMACCNBZAMSG-BNHYGAARSA-N	1	1	193.199	-3.152	40	30		AAEBMO
C[NH2+][C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	34800325	168051930	/nfs/dbraw/zinc/05/19/30/168051930.db2.gz	LDDMACCNBZAMSG-DBRKOABJSA-N	1	1	193.199	-3.152	40	30		AAEBMO
C[NH2+][C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	13519593	168052233	/nfs/dbraw/zinc/05/22/33/168052233.db2.gz	LDDMACCNBZAMSG-BWBBJGPYSA-N	1	1	193.199	-3.152	40	30		AAEBMO
C[NH2+][C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	34800324	168052900	/nfs/dbraw/zinc/05/29/00/168052900.db2.gz	LDDMACCNBZAMSG-MVIOUDGNSA-N	1	1	193.199	-3.152	40	30		AAEBMO
NNC(=S)C(N)=[NH+]N	13409865	169134671	/nfs/dbraw/zinc/13/46/71/169134671.db2.gz	DEPRTLLVVFBONU-UHFFFAOYSA-N	1	1	133.180	-1.581	40	30		AAEBMO
NC(=[NH2+])N=NC=CN=NC(N)N	8614676	169137419	/nfs/dbraw/zinc/13/74/19/169137419.db2.gz	JCJMVSDVPRRNSU-NTXSPULPSA-N	1	1	170.180	-2.076	40	30		AAEBMO
NC(=[NH2+])N=NC=CN=NC(N)N	100614716	169137899	/nfs/dbraw/zinc/13/78/99/169137899.db2.gz	JCJMVSDVPRRNSU-LNUNWCPQSA-N	1	1	170.180	-2.076	40	30		AAEBMO
N=C(NCCO)C(=[NH2+])NCCO	1716318	169140483	/nfs/dbraw/zinc/14/04/83/169140483.db2.gz	HSXCRXPHWMVTCO-UHFFFAOYSA-N	1	1	174.204	-2.105	40	30		AAEBMO
[NH3+][C@H](C=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4353079	169263094	/nfs/dbraw/zinc/26/30/94/169263094.db2.gz	FZHXIRIBWMQPQF-MOJAZDJTSA-N	1	1	179.172	-3.412	40	30	in-vitro	AAEBMO
[NH3+][C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)CO	4353081	169263178	/nfs/dbraw/zinc/26/31/78/169263178.db2.gz	FZHXIRIBWMQPQF-JGWLITMVSA-N	1	1	179.172	-3.412	40	30	in-vitro	AAEBMO
C#CCOC(=O)[C@@H]([NH3+])[C@H](C)O	31871323	171211859	/nfs/dbraw/zinc/21/18/59/171211859.db2.gz	SOGKISKKYNQUEP-WDSKDSINSA-N	1	1	157.169	-1.129	40	30		AAEBMO
C#CCOC(=O)[C@@H]([NH3+])[C@@H](C)O	31871321	351423607	/nfs/dbraw/zinc/42/36/07/351423607.db2.gz	SOGKISKKYNQUEP-RITPCOANSA-N	1	1	157.169	-1.129	40	30		AAEBMO
C[NH2+][C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	245228241	325634029	/nfs/dbraw/zinc/63/40/29/325634029.db2.gz	LDDMACCNBZAMSG-JWXFUTCRSA-N	1	1	193.199	-3.152	40	30		AAEBMO
CC(=O)N1CCN(/C(N)=[NH+]/O)CC1	52833239	343309053	/nfs/dbraw/zinc/30/90/53/343309053.db2.gz	HCDFZTGJKKWMCC-UHFFFAOYSA-N	1	1	186.215	-1.146	40	30		AAEBMO
CN(CCO)/C(N)=[NH+]/O	52833990	343310427	/nfs/dbraw/zinc/31/04/27/343310427.db2.gz	OXOQJTBVQYBGLJ-UHFFFAOYSA-N	1	1	133.151	-1.386	40	30		AAEBMO
C#CCOC(=O)[C@H]([NH3+])[C@H](C)O	31871319	351423070	/nfs/dbraw/zinc/42/30/70/351423070.db2.gz	SOGKISKKYNQUEP-NTSWFWBYSA-N	1	1	157.169	-1.129	40	30		AAEBMO
C#CCOC(=O)[C@H]([NH3+])[C@@H](C)O	31871318	351423450	/nfs/dbraw/zinc/42/34/50/351423450.db2.gz	SOGKISKKYNQUEP-PHDIDXHHSA-N	1	1	157.169	-1.129	40	30		AAEBMO
C[NH2+][C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	245228240	409527702	/nfs/dbraw/zinc/52/77/02/409527702.db2.gz	LDDMACCNBZAMSG-JRTVQGFMSA-N	1	1	193.199	-3.152	40	30		AAEBMO
C[C@H]([NH3+])C(=O)ON1C(=O)CCC1=O	113649097	524824998	/nfs/dbraw/zinc/82/49/98/524824998.db2.gz	AWSQNCNPQOLEST-BYPYZUCNSA-N	1	1	186.167	-1.059	40	30		AAEBMO
COC(=O)[C@@H](N)CCO[NH+]=C(N)N	33978582	1169070516	/nfs/dbraw/zinc/07/05/16/1169070516.db2.gz	LTYQWEVXKPLDNG-BYPYZUCNSA-N	1	1	190.203	-1.918	40	30		AAEBMO