smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@H](C=O)[C@](C)(O)[C@@H]([NH3+])[C@H](C)O	33914481	168204311	/nfs/dbraw/zinc/20/43/11/168204311.db2.gz	VYVWNADPXPVZPS-XAMCCFCMSA-N	1	0	191.227	-1.341	1	30	in-vitro	AAEFRO
C[C@@H](O)[C@@H](O)[C@H]([C@@H](O)C=O)[NH+](C)C	220623767	168397797	/nfs/dbraw/zinc/39/77/97/168397797.db2.gz	IJUPCLYLISRDRA-VGRMVHKJSA-N	1	0	191.227	-1.782	1	30		AAEFRO
C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](N)C=O	64622627	168397915	/nfs/dbraw/zinc/39/79/15/168397915.db2.gz	UOKKJQVOZSYEJM-JGWLITMVSA-N	1	0	162.189	-2.418	1	30	in-vitro	AAEFRO
C[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC=O	17424111	168397953	/nfs/dbraw/zinc/39/79/53/168397953.db2.gz	WPJRFCZKZXBUNI-NGJCXOISSA-N	1	0	147.174	-1.356	1	30		AAEFRO
C[C@@H](O)[C@H](O)[C@@H]([NH3+])CC=O	17424115	168398412	/nfs/dbraw/zinc/39/84/12/168398412.db2.gz	WPJRFCZKZXBUNI-SRQIZXRXSA-N	1	0	147.174	-1.356	1	30		AAEFRO
N#C[C@H]1CN[C@H](N)N[C@@H]1N	19322694	169113108	/nfs/dbraw/zinc/11/31/08/169113108.db2.gz	QMLSMSICNBXNLJ-YUPRTTJUSA-N	1	0	141.178	-2.154	1	30		AAEFRO
O=C1[C@@H]2C[C@@H](C[NH2+]2)N1O	27868474	169392546	/nfs/dbraw/zinc/39/25/46/169392546.db2.gz	OOZYGTATWYQPIZ-IMJSIDKUSA-N	1	0	128.131	-1.052	1	30		AAEFRO
[NH2+]=C1NC2=NC=N[C@@H]2[C@H](S)N1	8582231	171021355	/nfs/dbraw/zinc/02/13/55/171021355.db2.gz	QODVPPGFYGRVGU-OKKQSCSOSA-N	1	0	169.213	-1.031	1	30		AAEFRO
[NH2+]=C1NC2=NC=N[C@@H]2[C@@H](S)N1	8582232	171021570	/nfs/dbraw/zinc/02/15/70/171021570.db2.gz	QODVPPGFYGRVGU-ZAFYKAAXSA-N	1	0	169.213	-1.031	1	30		AAEFRO
[NH2+]=C1NC2=NC=N[C@H]2[C@@H](S)N1	8582233	171021573	/nfs/dbraw/zinc/02/15/73/171021573.db2.gz	QODVPPGFYGRVGU-VVJJHMBFSA-N	1	0	169.213	-1.031	1	30		AAEFRO
[NH2+]=C1NC2=NC=N[C@H]2[C@H](S)N1	8582045	171021635	/nfs/dbraw/zinc/02/16/35/171021635.db2.gz	QODVPPGFYGRVGU-FONMRSAGSA-N	1	0	169.213	-1.031	1	30		AAEFRO
C[S@@](=O)CC[C@H]([NH3+])C(=O)NO	27107149	171046172	/nfs/dbraw/zinc/04/61/72/171046172.db2.gz	QULLSDJATCUSMU-AUIPBDMJSA-N	1	0	180.229	-1.412	1	30		AAEFRO
C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	34058234	171052398	/nfs/dbraw/zinc/05/23/98/171052398.db2.gz	GMCCFYIKOZFYIB-XTWHOAMZSA-N	1	0	165.234	-1.669	1	30		AAEFRO
C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	34058233	171052498	/nfs/dbraw/zinc/05/24/98/171052498.db2.gz	GMCCFYIKOZFYIB-VFWNUGQXSA-N	1	0	165.234	-1.669	1	30		AAEFRO