smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804669	555622942	/nfs/dbraw/zinc/62/29/42/555622942.db2.gz	KXZZWRQJKQVMKR-HSZRJFAPSA-N	-1	3	495.557	2.383	40	30	in-vitro	JEEBHM
CCOc1cc(C=[NH+][N-]c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)[n-]2)ccc1O	ZINC000020175756	555681963	/nfs/dbraw/zinc/68/19/63/555681963.db2.gz	WMGJSRZQPQQJKQ-AUEPDCJTSA-N	-1	3	470.511	2.492	40	30		JEEBHM
CCOc1cc(C=NNc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)[n-]2)ccc1O	ZINC000020175756	555681968	/nfs/dbraw/zinc/68/19/68/555681968.db2.gz	WMGJSRZQPQQJKQ-AUEPDCJTSA-N	-1	3	470.511	2.492	40	30		JEEBHM
C#CCOc1c(I)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC	ZINC000027369874	556277185	/nfs/dbraw/zinc/27/71/85/556277185.db2.gz	DHCXEYHZFDKELT-MDWZMJQESA-N	-1	3	456.261	2.418	40	30		JEEBHM
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)C[C@@H](C)O1	ZINC000059489858	569605821	/nfs/dbraw/zinc/60/58/21/569605821.db2.gz	RVKBJXOKBDTVHN-VSXDWEEXSA-N	-1	3	473.511	2.185	40	30		JEEBHM
CC(C)N1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1=O	ZINC000009403582	519699834	/nfs/dbraw/zinc/69/98/34/519699834.db2.gz	JWAQUFBLUODGDN-ATJXCDBQSA-N	-1	3	473.511	2.187	40	30		JEEBHM
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)C[C@H](C)O1	ZINC000059489857	569605921	/nfs/dbraw/zinc/60/59/21/569605921.db2.gz	RVKBJXOKBDTVHN-VUVNTABSSA-N	-1	3	473.511	2.185	40	30		JEEBHM
CCc1nnc(NN=Cc2cc(Br)cc(I)c2[O-])n1N	ZINC000016162587	522757301	/nfs/dbraw/zinc/75/73/01/522757301.db2.gz	MRMQWNKLEMLOJW-PJQLUOCWSA-N	-1	3	451.066	2.073	40	30		JEEBHM
COCc1cc(C)nc(NNC=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c1C#N	ZINC000016312261	556134908	/nfs/dbraw/zinc/13/49/08/556134908.db2.gz	MLWGBMAJWRLSIC-ATXJHCGVSA-N	-1	3	450.524	2.487	40	30		JEEBHM
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2C(=O)Nc3ccccc32)C[C@H](C)O1	ZINC000059489831	569605908	/nfs/dbraw/zinc/60/59/08/569605908.db2.gz	JTPIQRBDDNJUPX-BETUJISGSA-N	-1	3	459.484	2.161	40	30		JEEBHM
CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(OC)cc3)[n-]2)cc1	ZINC000009695125	520053885	/nfs/dbraw/zinc/05/38/85/520053885.db2.gz	VABLXZHDDQLPIE-CIAFOILYSA-N	-1	3	489.583	2.288	40	30		JEEBHM
CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(OC)cc3)[n-]2)cc1	ZINC000009695125	520053890	/nfs/dbraw/zinc/05/38/90/520053890.db2.gz	VABLXZHDDQLPIE-CIAFOILYSA-N	-1	3	489.583	2.288	40	30		JEEBHM
C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	ZINC000018118549	556290049	/nfs/dbraw/zinc/29/00/49/556290049.db2.gz	AXUFGXHQBXZKDY-UHFFFAOYSA-N	-1	3	456.571	2.098	40	30		JEEBHM
COCc1cc(C)nc(NNC=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c1C#N	ZINC000016312264	556134874	/nfs/dbraw/zinc/13/48/74/556134874.db2.gz	MLWGBMAJWRLSIC-KNQBZKNYSA-N	-1	3	450.524	2.487	40	30		JEEBHM
COc1ccc(CNC(=O)CSc2nnc([N-][NH+]=Cc3c(C)nn(C)c3C)[n-]2)cc1OC	ZINC000020294185	555762682	/nfs/dbraw/zinc/76/26/82/555762682.db2.gz	XSUHZTIIMKUXGN-LSHDLFTRSA-N	-1	3	458.548	2.027	40	30		JEEBHM
COc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(C)c3C)[n-]2)cc1OC	ZINC000020294185	555762684	/nfs/dbraw/zinc/76/26/84/555762684.db2.gz	XSUHZTIIMKUXGN-LSHDLFTRSA-N	-1	3	458.548	2.027	40	30		JEEBHM
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2C(=O)Nc3ccccc32)C[C@@H](C)O1	ZINC000059489833	569605796	/nfs/dbraw/zinc/60/57/96/569605796.db2.gz	JTPIQRBDDNJUPX-CHWSQXEVSA-N	-1	3	459.484	2.161	40	30		JEEBHM
CC(C)N1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1=O	ZINC000102981001	569830339	/nfs/dbraw/zinc/83/03/39/569830339.db2.gz	JWAQUFBLUODGDN-BSYVCWPDSA-N	-1	3	473.511	2.187	40	30		JEEBHM
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)C[C@H](C)O1	ZINC000059489856	569605877	/nfs/dbraw/zinc/60/58/77/569605877.db2.gz	RVKBJXOKBDTVHN-DGGOGADQSA-N	-1	3	473.511	2.185	40	30		JEEBHM
C/C(Cl)=C/Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000006013699	554499442	/nfs/dbraw/zinc/49/94/42/554499442.db2.gz	DQGIEKFHBZJWHD-XFIBDBBJSA-N	-1	3	467.711	2.480	40	30		JEEBHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2C(=O)N[O-])cc1	ZINC000013804672	555623045	/nfs/dbraw/zinc/62/30/45/555623045.db2.gz	KXZZWRQJKQVMKR-QHCPKHFHSA-N	-1	3	495.557	2.383	40	30	in-vitro	JEEBHM
CC(C)N1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1=O	ZINC000102983720	569830493	/nfs/dbraw/zinc/83/04/93/569830493.db2.gz	AGDLVMHGENRTCR-BSYVCWPDSA-N	-1	3	473.511	2.187	40	30		JEEBHM
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2C(=O)Nc3ccccc32)C[C@H](C)O1	ZINC000059489832	569605884	/nfs/dbraw/zinc/60/58/84/569605884.db2.gz	JTPIQRBDDNJUPX-STQMWFEESA-N	-1	3	459.484	2.161	40	30		JEEBHM
CC(C)N1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1=O	ZINC000009097034	519699463	/nfs/dbraw/zinc/69/94/63/519699463.db2.gz	AGDLVMHGENRTCR-ATJXCDBQSA-N	-1	3	473.511	2.187	40	30		JEEBHM
COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3n[nH]c(N)n3)c2c1	ZINC000018077324	556284107	/nfs/dbraw/zinc/28/41/07/556284107.db2.gz	OZOQFFFXPNDBSX-UHFFFAOYSA-N	-1	3	494.585	2.203	40	30		JEEBHM
CN1CCN(C(=O)C(C#N)=NNc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)CC1	ZINC000013134513	556363541	/nfs/dbraw/zinc/36/35/41/556363541.db2.gz	FPGCKHSQTJQFHC-LYBHJNIJSA-N	-1	3	460.947	2.206	40	30		JEEBHM