smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@]1(O)C[C@@]2(O)C=CC3=C(C(=O)c4cccc([O-])c4C3=O)[C@@]2(O)C(=O)[C@@H]1O	ZINC000001587029	204013494	/nfs/dbraw/zinc/01/34/94/204013494.db2.gz	TVRZORMBTKRMAO-WZGPROSRSA-N	-1	3	372.329	-0.816	1	30		FBEFHM
O=C(N[O-])[C@H]1CCCCN1S(=O)(=O)N1CCN(c2ccccn2)CC1	ZINC000003820501	132385654	/nfs/dbraw/zinc/38/56/54/132385654.db2.gz	AGYNYDKOTQBWNJ-CYBMUJFWSA-N	-1	3	369.447	-0.192	1	30		FBEFHM
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cc(I)c(=O)[n-]c1=O	ZINC000005852020	219701651	/nfs/dbraw/zinc/70/16/51/219701651.db2.gz	PNLHURMJAJEUSP-XVYDVKMFSA-N	-1	3	364.139	-0.388	1	30		FBEFHM
O=C1CCC(=O)N([O-])CCCCNC(=O)CCC(=O)N(O)CCCCN1	ZINC000013310154	560214090	/nfs/dbraw/zinc/21/40/90/560214090.db2.gz	ONQBBCUWASUJGE-UHFFFAOYSA-N	-1	3	372.422	-0.211	1	30	in-vitro	FBEFHM
N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c21)C(=O)[O-]	ZINC000013512719	560218065	/nfs/dbraw/zinc/21/80/65/560218065.db2.gz	XSFUAHVXCRYKEI-BQBZGAKWSA-N	-1	3	353.356	-0.780	1	30	in-vitro	FBEFHM
NC(=N[N+](=O)[O-])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000013531452	207464260	/nfs/dbraw/zinc/46/42/60/207464260.db2.gz	XXKULJNZGSAAEW-VXGBXAGGSA-N	-1	3	366.378	-0.998	1	30		FBEFHM
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1C(=O)N[O-])C(N)=O	ZINC000013798398	211059295	/nfs/dbraw/zinc/05/92/95/211059295.db2.gz	LOSBOHMHLCTYGM-BJDJZHNGSA-N	-1	3	354.407	-0.721	1	30		FBEFHM
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)N[O-])C(N)=O	ZINC000013798401	220094694	/nfs/dbraw/zinc/09/46/94/220094694.db2.gz	LOSBOHMHLCTYGM-QCNOEVLYSA-N	-1	3	354.407	-0.721	1	30		FBEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(C)=O)C(=O)N[O-])C(C)(C)C	ZINC000013802383	220096134	/nfs/dbraw/zinc/09/61/34/220096134.db2.gz	IIQIBWBQUSDCNG-FRRDWIJNSA-N	-1	3	372.466	-0.064	1	30		FBEFHM
COc1ccc(S(=O)(=O)N2CCN(C(C)=O)C[C@H]2C(=O)N[O-])cc1	ZINC000013804616	220096053	/nfs/dbraw/zinc/09/60/53/220096053.db2.gz	YGXMCNARAMUPPX-ZDUSSCGKSA-N	-1	3	357.388	-0.578	1	30		FBEFHM
CNC(=O)N[C@H]1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(OC)cc2)C1	ZINC000013835730	220097008	/nfs/dbraw/zinc/09/70/08/220097008.db2.gz	VLGURNLPQGCFIS-JOYOIKCWSA-N	-1	3	372.403	-0.739	1	30		FBEFHM
C[C@]1(O)C[C@@]2(O)C=CC3=C(C(=O)c4cccc([O-])c4C3=O)[C@@]2(O)C(=O)[C@@H]1O	ZINC000014689392	220129474	/nfs/dbraw/zinc/12/94/74/220129474.db2.gz	TVRZORMBTKRMAO-DSLXNQLJSA-N	-1	3	372.329	-0.816	1	30		FBEFHM
C[C@@]1(O)C[C@]2(O)C=CC3=C(C(=O)c4cccc([O-])c4C3=O)[C@@]2(O)C(=O)[C@@H]1O	ZINC000014689394	211099030	/nfs/dbraw/zinc/09/90/30/211099030.db2.gz	TVRZORMBTKRMAO-JCHJZTRSSA-N	-1	3	372.329	-0.816	1	30		FBEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCOC[C@@H]2C(=O)N[O-])cc1	ZINC000028525996	581093824	/nfs/dbraw/zinc/09/38/24/581093824.db2.gz	SEOIKBYFTLCBTF-CQSZACIVSA-N	-1	3	354.384	-0.016	1	30		FBEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCOC[C@H]2C(=O)N[O-])cc1	ZINC000028525997	210166340	/nfs/dbraw/zinc/16/63/40/210166340.db2.gz	SEOIKBYFTLCBTF-AWEZNQCLSA-N	-1	3	354.384	-0.016	1	30		FBEFHM
NOC(=O)CC[C@H]([NH3+])[C@@H]([S-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040499162	205071873	/nfs/dbraw/zinc/07/18/73/205071873.db2.gz	XLAPBTNYCQVQPJ-DMDPSCGWSA-N	-1	3	355.416	-0.379	1	30		FBEFHM
NOC(=O)CC[C@H]([NH3+])[C@H]([S-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040499163	205071836	/nfs/dbraw/zinc/07/18/36/205071836.db2.gz	XLAPBTNYCQVQPJ-LOWVWBTDSA-N	-1	3	355.416	-0.379	1	30		FBEFHM
COc1ccc(C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-])cc1	ZINC000045261949	205119292	/nfs/dbraw/zinc/11/92/92/205119292.db2.gz	UENCUNWFGNLXJO-NSHDSACASA-N	-1	3	368.350	-0.825	1	30		FBEFHM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N[O-]	ZINC000045285662	205119775	/nfs/dbraw/zinc/11/97/75/205119775.db2.gz	IEJUAGSJJDOOMV-JTQLQIEISA-N	-1	3	372.769	-0.180	1	30		FBEFHM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N[O-]	ZINC000045298816	205119282	/nfs/dbraw/zinc/11/92/82/205119282.db2.gz	BNQZAXKADGKQEB-JTQLQIEISA-N	-1	3	372.769	-0.180	1	30		FBEFHM
COc1ccccc1C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045300905	205120409	/nfs/dbraw/zinc/12/04/09/205120409.db2.gz	XVDZEYZSVKHSDM-JTQLQIEISA-N	-1	3	368.350	-0.825	1	30		FBEFHM
COc1cccc(C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-])c1	ZINC000045300907	205120128	/nfs/dbraw/zinc/12/01/28/205120128.db2.gz	PVJVPKMFOHVNJM-NSHDSACASA-N	-1	3	368.350	-0.825	1	30		FBEFHM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[O-]	ZINC000045320425	208328672	/nfs/dbraw/zinc/32/86/72/208328672.db2.gz	OARHWELPMDWQQF-NSHDSACASA-N	-1	3	352.351	-0.905	1	30		FBEFHM
CC(C)C[C@H](NC(=O)[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)N[O-]	ZINC000062146796	212029166	/nfs/dbraw/zinc/02/91/66/212029166.db2.gz	WWWRDGWUZBSDDZ-XQQFMLRXSA-N	-1	3	354.363	-0.008	1	30		FBEFHM
CN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1	ZINC000096168570	209129965	/nfs/dbraw/zinc/12/99/65/209129965.db2.gz	CHULEIUYGBCUPR-MNOVXSKESA-N	-1	3	362.408	-0.800	1	30		FBEFHM