smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCS(=O)(=O)OCCNCCOS(=O)(=O)CC	ZINC000095794001	185028300	/nfs/dbraw/zinc/02/83/00/185028300.db2.gz	MMZJYHXBQHSKEM-UHFFFAOYSA-N	0	1	289.375	-0.691	1	30		CBEFMN
O=C(CCNC(=O)[C@@H]1Cc2ccccc2CN1)NO	ZINC000072105139	176316448	/nfs/dbraw/zinc/31/64/48/176316448.db2.gz	BXPPHRNVYYPWEJ-NSHDSACASA-N	0	1	263.297	-0.287	1	30		CBEFMN
C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1)C(=O)[O-]	ZINC000013532408	560218834	/nfs/dbraw/zinc/21/88/34/560218834.db2.gz	CBQVLMCHMFGPMX-UWVGGRQHSA-O	0	1	299.351	-0.544	1	30	in-vitro	CBEFMN
CCCCCC#CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000095552545	185008552	/nfs/dbraw/zinc/00/85/52/185008552.db2.gz	BIGVSHYCXYSQJA-LXTVHRRPSA-N	0	1	285.384	-0.281	1	30		CBEFMN
O=C1c2ccc(O)cc2C(=O)N1[C@H]1CCC(=O)N(O)C1=O	ZINC000038602223	174149107	/nfs/dbraw/zinc/14/91/07/174149107.db2.gz	RLBGOICZNMULCW-VIFPVBQESA-N	0	1	290.231	-0.105	1	30	in-vivo	CBEFMN
[NH3+][C@@H](CS)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100386281	574417528	/nfs/dbraw/zinc/41/75/28/574417528.db2.gz	LNLRTMPJYCTNHX-LURJTMIESA-N	0	1	258.303	-0.389	1	30	endogenous,in-vitro	CBEFMN
N=C(N)Nc1nc(N)nc2c1ncn2CC(F)(F)F	ZINC000095590536	185013967	/nfs/dbraw/zinc/01/39/67/185013967.db2.gz	FBGITNMATNXWPI-UHFFFAOYSA-N	0	1	274.210	-0.124	1	30		CBEFMN
C[N+](C)(C)[C@H](CCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1)C(=O)[O-]	ZINC000013532411	560218806	/nfs/dbraw/zinc/21/88/06/560218806.db2.gz	CBQVLMCHMFGPMX-VHSXEESVSA-O	0	1	299.351	-0.544	1	30	in-vitro	CBEFMN
O=C1c2ccc(O)cc2C(=O)N1[C@@H]1CCC(=O)N(O)C1=O	ZINC000038602222	174149208	/nfs/dbraw/zinc/14/92/08/174149208.db2.gz	RLBGOICZNMULCW-SECBINFHSA-N	0	1	290.231	-0.105	1	30	in-vivo	CBEFMN
N=C(N)NN=C1CCS(=O)(=O)c2ccc([N+](=O)[O-])cc21	ZINC000096908463	185127583	/nfs/dbraw/zinc/12/75/83/185127583.db2.gz	QBODKPAJVHFIDN-MDWZMJQESA-N	0	1	297.296	-0.041	1	30		CBEFMN
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386766	574417662	/nfs/dbraw/zinc/41/76/62/574417662.db2.gz	LUTZVVXPWMAHOW-LURJTMIESA-N	0	1	258.303	-0.389	1	30	endogenous,in-vitro	CBEFMN
CS(=O)(=O)Oc1ccc(C=NNC(=N)NO)cc1	ZINC000071331548	176125219	/nfs/dbraw/zinc/12/52/19/176125219.db2.gz	MZHROZFBRFAFRD-IZZDOVSWSA-N	0	1	272.286	-0.138	1	30		CBEFMN
O=C(N[C@H](CO)C(=O)NO)c1n[nH]c2ccccc21	ZINC000013474951	170554083	/nfs/dbraw/zinc/55/40/83/170554083.db2.gz	IFAFLUMUXRHWBW-MRVPVSSYSA-N	0	1	264.241	-0.841	1	30		CBEFMN
[NH3+][C@H](CS)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100386283	574417536	/nfs/dbraw/zinc/41/75/36/574417536.db2.gz	LNLRTMPJYCTNHX-ZCFIWIBFSA-N	0	1	258.303	-0.389	1	30	endogenous,in-vitro	CBEFMN
[NH3+][C@H](Cc1c[nH]cn1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386764	571805950	/nfs/dbraw/zinc/80/59/50/571805950.db2.gz	LUTZVVXPWMAHOW-ZCFIWIBFSA-N	0	1	258.303	-0.389	1	30	endogenous,in-vitro	CBEFMN