smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[C@H]1CC[N@H+]2C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1O	ZINC000005784611	169014133	/nfs/dbraw/zinc/01/41/33/169014133.db2.gz	XVUPRKGVSFXXQZ-VSSNEEPJSA-N	1	1	229.320	-0.037	1	0		BBAFMO
CC[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)C[N@H+]2C1	ZINC000005834756	171121233	/nfs/dbraw/zinc/12/12/33/171121233.db2.gz	TYUMNOPLNHWOHH-VVULQXIFSA-N	1	1	201.266	-0.817	1	0		BBAFMO
CCCC[C@H]([NH3+])C(O)(O)CNC1CC1	ZINC000006379527	169008592	/nfs/dbraw/zinc/00/85/92/169008592.db2.gz	AYBDGNNJGBFOBQ-VIFPVBQESA-N	1	1	202.298	-0.063	1	0	in-vivo	BBAFMO
C[N@H+]1CCc2c(N)cc3[nH]c(=O)c(=O)[nH]c3c2C1	ZINC000013743364	173168386	/nfs/dbraw/zinc/16/83/86/173168386.db2.gz	DPEQCVBJEVXNMC-UHFFFAOYSA-N	1	1	246.270	-0.214	1	0		BBAFMO
C[NH+]1CCN(C2=NC=CN3CCN=C23)CC1	ZINC000013801537	173076357	/nfs/dbraw/zinc/07/63/57/173076357.db2.gz	FDEOFZCUDZETGC-UHFFFAOYSA-N	1	1	219.292	-0.169	1	0		BBAFMO
O=c1[nH]cnc2c(C[N@@H+]3CC[C@H]3CO)c[nH]c21	ZINC000014977923	581101188	/nfs/dbraw/zinc/10/11/88/581101188.db2.gz	QFAPYNGTGQGBFQ-QMMMGPOBSA-N	1	1	234.259	-0.182	1	0		BBAFMO
O=c1[nH]cnc2c(C[N@H+]3CC[C@H]3CO)c[nH]c21	ZINC000014977923	581101187	/nfs/dbraw/zinc/10/11/87/581101187.db2.gz	QFAPYNGTGQGBFQ-QMMMGPOBSA-N	1	1	234.259	-0.182	1	0		BBAFMO
O=c1[nH]cnc2c(C[N@@H+]3CC[C@@H]3CO)c[nH]c21	ZINC000014977926	581101287	/nfs/dbraw/zinc/10/12/87/581101287.db2.gz	QFAPYNGTGQGBFQ-MRVPVSSYSA-N	1	1	234.259	-0.182	1	0		BBAFMO
O=c1[nH]cnc2c(C[N@H+]3CC[C@@H]3CO)c[nH]c21	ZINC000014977926	581101286	/nfs/dbraw/zinc/10/12/86/581101286.db2.gz	QFAPYNGTGQGBFQ-MRVPVSSYSA-N	1	1	234.259	-0.182	1	0		BBAFMO
C[NH+]1CCN2CCN(CC1)CC[N@@H+](C)CCC2	ZINC000019365739	173019078	/nfs/dbraw/zinc/01/90/78/173019078.db2.gz	IBPQXENBZARETM-UHFFFAOYSA-N	1	1	240.395	-0.129	1	0		BBAFMO
O[C@H]1C[NH2+][C@@H](CNC2CCCC2)[C@@H]1O	ZINC000026568460	183245834	/nfs/dbraw/zinc/24/58/34/183245834.db2.gz	CAYLVMUUXWDLQS-GUBZILKMSA-N	1	1	200.282	-0.788	1	0		BBAFMO
O[C@H]1C[NH2+][C@H](CNC2CCCC2)[C@@H]1O	ZINC000026568465	183245002	/nfs/dbraw/zinc/24/50/02/183245002.db2.gz	CAYLVMUUXWDLQS-UTLUCORTSA-N	1	1	200.282	-0.788	1	0		BBAFMO
N[C@@H]1NC(=[NH2+])Nc2ncn(C=C=CCO)c21	ZINC000027429313	181340544	/nfs/dbraw/zinc/34/05/44/181340544.db2.gz	UIMCJQUSKHQDMK-TXAMORKISA-N	1	1	220.236	-0.992	1	0		BBAFMO
N[C@H]1NC(=[NH2+])Nc2ncn(C=C=CCO)c21	ZINC000027429317	181340322	/nfs/dbraw/zinc/34/03/22/181340322.db2.gz	UIMCJQUSKHQDMK-ALCOJVMGSA-N	1	1	220.236	-0.992	1	0		BBAFMO
N=C(NO)c1cncc(N2C[C@H]3C[NH2+]C[C@H]32)c1	ZINC000028865998	181200309	/nfs/dbraw/zinc/20/03/09/181200309.db2.gz	RIPLAPGIYNVIIX-PSASIEDQSA-N	1	1	233.275	-0.206	1	0		BBAFMO
OC[C@H]1[C@@H](O)[C@@H](O)C[N@H+]1Cc1ccccc1	ZINC000038392490	183158052	/nfs/dbraw/zinc/15/80/52/183158052.db2.gz	SBDAWMSBMQBJRA-SDDRHHMPSA-N	1	1	223.272	-0.415	1	0		BBAFMO
CN(C)c1cc(N2CC[NH+](C)CC2)nc(N)n1	ZINC000040953026	132348862	/nfs/dbraw/zinc/34/88/62/132348862.db2.gz	XDZWHHLMPCEUIV-UHFFFAOYSA-N	1	1	236.323	-0.123	1	0		BBAFMO
Nc1[nH+]ccn1Cc1[nH]c(=O)[nH]c(=O)c1F	ZINC000049033598	181802954	/nfs/dbraw/zinc/80/29/54/181802954.db2.gz	SFEMKOUUPCFITA-UHFFFAOYSA-N	1	1	225.183	-0.558	1	0	in-vivo	BBAFMO
CCC[N@@H+]1C[C@@H](O)[C@@H](OC)O[C@H](CO)C1	ZINC000072179440	169210069	/nfs/dbraw/zinc/21/00/69/169210069.db2.gz	ANGBAIZHSULTTP-AEJSXWLSSA-N	1	1	219.281	-0.577	1	0		BBAFMO
CCCC[N@H+]1CC[C@@H](O)[C@@H](O)[C@H]1CO	ZINC000084632121	187797516	/nfs/dbraw/zinc/79/75/16/187797516.db2.gz	IODUPADKAVXSTI-BBBLOLIVSA-N	1	1	203.282	-0.425	1	0		BBAFMO
[NH2+]=C(NCCN1CCOCC1)c1cnccn1	ZINC000095597514	181199023	/nfs/dbraw/zinc/19/90/23/181199023.db2.gz	QXXXJFXGKSISRD-UHFFFAOYSA-N	1	1	235.291	-0.276	1	0		BBAFMO
CCOC(=O)[C@@H]([NH3+])CC1=c2ccccc2=NC1	ZINC000063067742	170252644	/nfs/dbraw/zinc/25/26/44/170252644.db2.gz	NLCJQIHMGFWMKA-NSHDSACASA-N	1	1	232.283	-0.249	2	0		BBAFMO
CCO/C=C(\[C@@H]([NH3+])O)S(=O)(=O)C(C)C	ZINC000086862972	170179631	/nfs/dbraw/zinc/17/96/31/170179631.db2.gz	SQIYYPYGSXCABQ-IVGLGHLBSA-N	1	1	223.294	-0.035	2	0		BBAFMO
CCO/C=C(\[C@H]([NH3+])O)S(=O)(=O)C(C)C	ZINC000086862973	170179601	/nfs/dbraw/zinc/17/96/01/170179601.db2.gz	SQIYYPYGSXCABQ-WVXIBAHESA-N	1	1	223.294	-0.035	2	0		BBAFMO
[NH3+][C@@H](CCC1=c2ccccc2=[NH+]C1)C(=O)[O-]	ZINC000086864396	385055804	/nfs/dbraw/zinc/05/58/04/385055804.db2.gz	PEJLMQRRMOMYQH-JTQLQIEISA-N	1	1	218.256	-0.337	2	0		BBAFMO
[NH3+][C@H](CCC1=c2ccccc2=[NH+]C1)C(=O)[O-]	ZINC000086864397	385055702	/nfs/dbraw/zinc/05/57/02/385055702.db2.gz	PEJLMQRRMOMYQH-SNVBAGLBSA-N	1	1	218.256	-0.337	2	0		BBAFMO
CC(=O)C/C=C(/CC(C)=O)C([NH3+])(O)O	ZINC000086864419	385056720	/nfs/dbraw/zinc/05/67/20/385056720.db2.gz	PRAZKGKLZANOOY-YWEYNIOJSA-N	1	1	201.222	-0.532	2	0		BBAFMO
CN(C)C(C[NH+](C)C)(N(C)C)N(C)C	ZINC000143196634	345893687	/nfs/dbraw/zinc/89/36/87/345893687.db2.gz	AZHLOUTUULYQSA-UHFFFAOYSA-N	1	1	202.346	-0.113	2	0		BBAFMO
Nc1nc(N2CCC([NH3+])CC2)cc(=O)[nH]1	ZINC000205432183	388583729	/nfs/dbraw/zinc/58/37/29/388583729.db2.gz	BIXBCLNKRLXIHV-UHFFFAOYSA-N	1	1	209.253	-0.947	2	0		BBAFMO
CCC[N@@H+]1CCC(=O)N(CCO)CC1	ZINC000015935014	169186899	/nfs/dbraw/zinc/18/68/99/169186899.db2.gz	IXZZROGJXIUHCN-UHFFFAOYSA-N	1	1	200.282	-0.077	3	0		BBAFMO