smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(O)(c3ccccc3)CC2)=C(C)N1	ZINC000013782497	561729721	/nfs/dbraw/zinc/72/97/21/561729721.db2.gz	ITROEMUZOALOMP-AREMUKBSSA-N	0	3	533.629	2.805	1	5		KFBFHN
CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(O)(c3ccccc3)CC2)=C(C)N1	ZINC000013782498	561729690	/nfs/dbraw/zinc/72/96/90/561729690.db2.gz	ITROEMUZOALOMP-SANMLTNESA-N	0	3	533.629	2.805	1	5		KFBFHN
CN(C)CCN(C)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000026271000	561777311	/nfs/dbraw/zinc/77/73/11/561777311.db2.gz	ZIBIVIRBYMBEHZ-MUUNZHRXSA-N	0	3	682.873	2.938	1	5		KFBFHN
O=c1oc2ccccc2n1C1CCN(CCCCN2C(=O)c3ccc([N+](=O)[O-])cc3S2(=O)=O)CC1	ZINC000026498539	561794827	/nfs/dbraw/zinc/79/48/27/561794827.db2.gz	CBACROBVDLICEW-UHFFFAOYSA-N	0	3	500.533	2.765	1	5		KFBFHN
O=c1oc2ccccc2n1C1CCN(CCCCN2C(=O)c3cc([N+](=O)[O-])ccc3S2(=O)=O)CC1	ZINC000026498694	561794896	/nfs/dbraw/zinc/79/48/96/561794896.db2.gz	GSTGFHBCLUCUEI-UHFFFAOYSA-N	0	3	500.533	2.765	1	5		KFBFHN
CNC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000027527155	561866700	/nfs/dbraw/zinc/86/67/00/561866700.db2.gz	USAJHRPHUPIVLS-RUZDIDTESA-N	0	3	592.653	2.988	1	5		KFBFHN
CNC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000027527156	561866712	/nfs/dbraw/zinc/86/67/12/561866712.db2.gz	USAJHRPHUPIVLS-VWLOTQADSA-N	0	3	592.653	2.988	1	5		KFBFHN
COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027527261	561866798	/nfs/dbraw/zinc/86/67/98/561866798.db2.gz	VITDWMDDGMNHHH-DEOSSOPVSA-N	0	3	578.626	2.727	1	5		KFBFHN
COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027527262	561866735	/nfs/dbraw/zinc/86/67/35/561866735.db2.gz	VITDWMDDGMNHHH-XMMPIXPASA-N	0	3	578.626	2.727	1	5		KFBFHN
CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)N(C)C)(c3ccccc3)CC2)=C(C)N1	ZINC000027618709	561872251	/nfs/dbraw/zinc/87/22/51/561872251.db2.gz	LEPCEIHDKKWUSM-NDEPHWFRSA-N	0	3	588.709	2.943	1	5		KFBFHN
CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)N(C)C)(c3ccccc3)CC2)=C(C)N1	ZINC000027618715	561872270	/nfs/dbraw/zinc/87/22/70/561872270.db2.gz	LEPCEIHDKKWUSM-MUUNZHRXSA-N	0	3	588.709	2.943	1	5		KFBFHN
CCN1CCN(CCC(=O)Nc2ccc3c(c2)[nH]c2cc(NC(=O)CCN4CCN(CC)CC4)ccc2c3=O)CC1	ZINC000028456234	561923864	/nfs/dbraw/zinc/92/38/64/561923864.db2.gz	AVGGALAOVMVIQV-UHFFFAOYSA-N	0	3	561.731	2.614	1	5		KFBFHN
CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@@H](OC(=O)NCC[N+](C)(C)C)C2)c(C=Cc2nn[n-]n2)c3=O)n1	ZINC000028874156	561975112	/nfs/dbraw/zinc/97/51/12/561975112.db2.gz	UTYNHLCPXGYBIM-HXUWFJFHSA-O	0	3	650.790	2.786	1	5		KFBFHN
CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@@H](OC(=O)NCC[N+](C)(C)C)C2)c(C=Cc2nnn[n-]2)c3=O)n1	ZINC000028874156	561975110	/nfs/dbraw/zinc/97/51/10/561975110.db2.gz	UTYNHLCPXGYBIM-HXUWFJFHSA-O	0	3	650.790	2.786	1	5		KFBFHN
CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@H](OC(=O)NCC[N+](C)(C)C)C2)c(C=Cc2nn[n-]n2)c3=O)n1	ZINC000028874619	561975228	/nfs/dbraw/zinc/97/52/28/561975228.db2.gz	UTYNHLCPXGYBIM-FQEVSTJZSA-O	0	3	650.790	2.786	1	5		KFBFHN
CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@H](OC(=O)NCC[N+](C)(C)C)C2)c(C=Cc2nnn[n-]2)c3=O)n1	ZINC000028874619	561975225	/nfs/dbraw/zinc/97/52/25/561975225.db2.gz	UTYNHLCPXGYBIM-FQEVSTJZSA-O	0	3	650.790	2.786	1	5		KFBFHN
[NH3+]C[C@@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)[N-]C4=O)[C@H](O)[C@H](O)[C@@H]1F	ZINC000038363287	562071422	/nfs/dbraw/zinc/07/14/22/562071422.db2.gz	ZKWPGQLSEXMLPL-PUJBTFKFSA-N	0	3	524.455	2.507	1	5		KFBFHN
CN(Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043524154	562648928	/nfs/dbraw/zinc/64/89/28/562648928.db2.gz	CETDCOZULMWSBM-MUUNZHRXSA-N	0	3	576.564	2.880	1	5		KFBFHN
CN(Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043524157	562648936	/nfs/dbraw/zinc/64/89/36/562648936.db2.gz	CETDCOZULMWSBM-NDEPHWFRSA-N	0	3	576.564	2.880	1	5		KFBFHN
COc1ccccc1CNCCn1c(=O)c2ccc3c(=O)n(CCNCc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34	ZINC000049723160	562673028	/nfs/dbraw/zinc/67/30/28/562673028.db2.gz	ACAQAVCHZXDMOG-UHFFFAOYSA-N	0	3	592.652	2.662	1	5		KFBFHN
COC(=O)[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(OC)c2OC)N(C)C	ZINC000095543898	562757516	/nfs/dbraw/zinc/75/75/16/562757516.db2.gz	HGLPZVRQGLHTKV-CCMSJFFCSA-N	0	3	748.834	2.807	1	5		KFBFHN
COC(=O)[C@@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(OC)c2OC)N(C)C	ZINC000095543899	562757530	/nfs/dbraw/zinc/75/75/30/562757530.db2.gz	HGLPZVRQGLHTKV-KMSMMDGVSA-N	0	3	748.834	2.807	1	5		KFBFHN
O=C1N=C2c3cc4c(cc3N[C@@H](c3cccc([N+](=O)[O-])c3)C2C(=O)N1)-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)N4	ZINC000096906890	562798943	/nfs/dbraw/zinc/79/89/43/562798943.db2.gz	MCFUUEOZHRDMOF-SZPZYZBQSA-N	0	3	594.500	2.620	1	5		KFBFHN
O=C1N=C2c3cc4c(cc3N[C@@H](c3ccc([N+](=O)[O-])cc3)C2C(=O)N1)-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)N4	ZINC000096906893	562798956	/nfs/dbraw/zinc/79/89/56/562798956.db2.gz	CWXAXSKHIKSQOV-SZPZYZBQSA-N	0	3	594.500	2.620	1	5		KFBFHN
COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000100844358	562808243	/nfs/dbraw/zinc/80/82/43/562808243.db2.gz	OYCNDOVCOWSGBD-XMMPIXPASA-N	0	3	577.594	2.779	1	5		KFBFHN
COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000100844361	562808241	/nfs/dbraw/zinc/80/82/41/562808241.db2.gz	OYCNDOVCOWSGBD-DEOSSOPVSA-N	0	3	577.594	2.779	1	5		KFBFHN
COc1nn(CCOCCN(C)CCOCCn2nc(OC)c3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc12	ZINC000103254359	562820684	/nfs/dbraw/zinc/82/06/84/562820684.db2.gz	BYZPJKRBPOLBMF-UHFFFAOYSA-N	0	3	557.564	2.885	1	5		KFBFHN
Cc1c2c(c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N)C(=O)N3CCC[C@H]3C(=O)Nc3ccc([N+](=O)[O-])cc3)c1C)CC(C)(C)O2	ZINC000150595240	562846582	/nfs/dbraw/zinc/84/65/82/562846582.db2.gz	JFPYXCJEFZSUDO-ZEQRLZLVSA-N	0	3	643.767	2.773	1	5		KFBFHN
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@](O)(CC)C[N@+]([O-])(C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32	ZINC000299850309	562890616	/nfs/dbraw/zinc/89/06/16/562890616.db2.gz	QCBCUQXEXWWGKK-GDAUPNMTSA-N	0	3	769.940	2.745	1	5		KFBFHN
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@](O)(CC)C[N@@+]([O-])(C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32	ZINC000299850310	562890603	/nfs/dbraw/zinc/89/06/03/562890603.db2.gz	QCBCUQXEXWWGKK-KDWXFAOASA-N	0	3	769.940	2.745	1	5		KFBFHN
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN([N+]([O-])=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377848957	562896538	/nfs/dbraw/zinc/89/65/38/562896538.db2.gz	GQIMYQBRAGTLEM-UHFFFAOYSA-O	0	3	593.508	2.832	1	5		KFBFHN
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN([N+]([O-])=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377848964	562896525	/nfs/dbraw/zinc/89/65/25/562896525.db2.gz	UHPHUIWYSYWLNT-UHFFFAOYSA-O	0	3	575.518	2.693	1	5		KFBFHN