smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+]C[C@@H](O)C[C@@H]1NC(=O)[C@@H]([NH3+])Cc2cc(ccc2O)-c2ccc(O)c(c2)[C@@H](O)[C@@H](C(=O)[O-])NC1=O	ZINC000014859745	560227330	/nfs/dbraw/zinc/22/73/30/560227330.db2.gz	WLDNIJQYEWSPFC-UTAYDHNUSA-N	1	1	488.497	-1.555	1	0	in-vitro	JAAFMO
[NH3+]C[C@H](O)C[C@@H]1NC(=O)[C@@H]([NH3+])Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)[O-])NC1=O	ZINC000014859750	560227321	/nfs/dbraw/zinc/22/73/21/560227321.db2.gz	OXLPMCIPYGNLJD-OWSLCNJRSA-N	1	1	472.498	-1.045	1	0	in-vitro	JAAFMO
CC(=O)NCC(=O)NCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3C)[C@H]1O5	ZINC000026156084	563022644	/nfs/dbraw/zinc/02/26/44/563022644.db2.gz	PEAVNOCQOMOSQW-DRDDYJBSSA-N	1	1	458.515	-1.087	1	0		JAAFMO
N[C@@H](C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)[C@H]([NH3+])CO	ZINC000026392083	563027328	/nfs/dbraw/zinc/02/73/28/563027328.db2.gz	SKTRJOBDRFQQMU-HUUCEWRRSA-N	1	1	475.524	-3.571	1	0		JAAFMO
NC(=O)C[C@@H]1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@H](O)C[N@H+]2CCC[C@H]2C(N)=O)NC1=O	ZINC000026567030	563029661	/nfs/dbraw/zinc/02/96/61/563029661.db2.gz	AWYRSDOPVOSWTG-YDZRNGNQSA-N	1	1	475.546	-1.443	1	0		JAAFMO
NC(=O)C[C@H]1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@H](O)C[N@H+]2CCC[C@H]2C(N)=O)NC1=O	ZINC000026567033	563029671	/nfs/dbraw/zinc/02/96/71/563029671.db2.gz	AWYRSDOPVOSWTG-AKHDSKFASA-N	1	1	475.546	-1.443	1	0		JAAFMO
NC(=O)C[C@@H]1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@@H](O)C[N@H+]2CCC[C@H]2C(N)=O)NC1=O	ZINC000026573176	563030168	/nfs/dbraw/zinc/03/01/68/563030168.db2.gz	AWYRSDOPVOSWTG-XWSJACJDSA-N	1	1	475.546	-1.443	1	0		JAAFMO
NC(=O)C[C@H]1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@@H](O)C[N@H+]2CCC[C@H]2C(N)=O)NC1=O	ZINC000026573179	563030107	/nfs/dbraw/zinc/03/01/07/563030107.db2.gz	AWYRSDOPVOSWTG-YRXWBPOGSA-N	1	1	475.546	-1.443	1	0		JAAFMO
N[C@@H](C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)[C@@H]([NH3+])CO	ZINC000038167557	563133030	/nfs/dbraw/zinc/13/30/30/563133030.db2.gz	SKTRJOBDRFQQMU-LSDHHAIUSA-N	1	1	475.524	-3.571	1	0		JAAFMO
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000038382284	563134106	/nfs/dbraw/zinc/13/41/06/563134106.db2.gz	INXWADWANGLMPJ-JYJNAYRXSA-N	1	1	477.570	-1.863	1	0		JAAFMO
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000039831354	563136926	/nfs/dbraw/zinc/13/69/26/563136926.db2.gz	PVSNBTCXCQIXSE-JYJNAYRXSA-N	1	1	477.570	-1.863	1	0		JAAFMO
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O	ZINC000040956727	563160965	/nfs/dbraw/zinc/16/09/65/563160965.db2.gz	NARKTLKJPPMFJF-LEJQEAHTSA-N	1	1	474.500	-3.138	1	0	in-vitro	JAAFMO
NC(=[NH2+])NCCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000045356423	563192434	/nfs/dbraw/zinc/19/24/34/563192434.db2.gz	JHUQDPOBENJMOQ-ULQDDVLXSA-N	1	1	489.581	-1.637	1	0		JAAFMO
NC(=[NH2+])NCCC[C@H](NC(=O)C1CC[NH+](Cc2nc(NCCCC[NH3+])nc(=O)[n-]2)CC1)C(=O)[O-]	ZINC000049035982	563198854	/nfs/dbraw/zinc/19/88/54/563198854.db2.gz	RNPRHASGMVYPRA-AWEZNQCLSA-N	1	1	480.574	-1.640	1	0		JAAFMO
NC(=[NH2+])NCCCCC[N@H+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049070963	563201334	/nfs/dbraw/zinc/20/13/34/563201334.db2.gz	GXIQEXLEUJCLEV-URQYDQELSA-N	1	1	494.557	-2.215	1	0		JAAFMO
NC(=[NH2+])NCCCCC[N@@H+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049070963	563201333	/nfs/dbraw/zinc/20/13/33/563201333.db2.gz	GXIQEXLEUJCLEV-URQYDQELSA-N	1	1	494.557	-2.215	1	0		JAAFMO