smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@H]2C)cc1	ZINC000035363902	569682754	/nfs/dbraw/zinc/68/27/54/569682754.db2.gz	HORBAYPOSKXLJO-NYHHIPPXSA-N	0	3	454.611	3.731	40	10		JHCBHN
COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)C[C@H]2C)cc1	ZINC000061999407	569610075	/nfs/dbraw/zinc/61/00/75/569610075.db2.gz	QNAQXRSCTQFKEU-IMFPBUQOSA-N	0	3	454.611	3.733	40	10		JHCBHN
COc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)c([N+](=O)[O-])c1	ZINC000223274018	569905773	/nfs/dbraw/zinc/90/57/73/569905773.db2.gz	VHCISEOSCMWTBK-ZEQRLZLVSA-N	0	3	494.621	3.940	40	10		JHCBHN
CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102862059	130333154	/nfs/dbraw/zinc/33/31/54/130333154.db2.gz	CDYCBOBSXDNMEZ-XPWALMASSA-N	0	3	458.474	3.712	40	10		JHCBHN
CN(C)c1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1	ZINC000022929313	555981319	/nfs/dbraw/zinc/98/13/19/555981319.db2.gz	WSMUYDJLCPMXNZ-AREMUKBSSA-N	0	3	477.632	3.966	40	10		JHCBHN
CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000100766529	569769275	/nfs/dbraw/zinc/76/92/75/569769275.db2.gz	BJJVWVVNARMKBX-VABKMULXSA-N	0	3	458.474	3.712	40	10		JHCBHN
COc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1	ZINC000101097805	569782478	/nfs/dbraw/zinc/78/24/78/569782478.db2.gz	GPSBPCRAJCYULB-SMIHKQSGSA-N	0	3	488.500	3.721	40	10		JHCBHN
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223274805	569905814	/nfs/dbraw/zinc/90/58/14/569905814.db2.gz	RANDLQAQXISUTK-DNQXCXABSA-N	0	3	494.621	3.940	40	10		JHCBHN
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223274918	569905827	/nfs/dbraw/zinc/90/58/27/569905827.db2.gz	RANDLQAQXISUTK-BJKOFHAPSA-N	0	3	494.621	3.940	40	10		JHCBHN
COC(=O)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)cc1	ZINC000223291173	569906406	/nfs/dbraw/zinc/90/64/06/569906406.db2.gz	NPWHXZVWBBNVQZ-RPWUZVMVSA-N	0	3	477.634	3.810	40	10		JHCBHN
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223273696	569905786	/nfs/dbraw/zinc/90/57/86/569905786.db2.gz	ALCSJVLULWYCOH-BJKOFHAPSA-N	0	3	494.621	3.940	40	10		JHCBHN
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223274859	569905812	/nfs/dbraw/zinc/90/58/12/569905812.db2.gz	RANDLQAQXISUTK-RPWUZVMVSA-N	0	3	494.621	3.940	40	10		JHCBHN
COc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1	ZINC000009193096	554966359	/nfs/dbraw/zinc/96/63/59/554966359.db2.gz	GPSBPCRAJCYULB-VXNXHJTFSA-N	0	3	488.500	3.721	40	10		JHCBHN
COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)c([N+](=O)[O-])c1	ZINC000223273839	569905796	/nfs/dbraw/zinc/90/57/96/569905796.db2.gz	VHCISEOSCMWTBK-DNQXCXABSA-N	0	3	494.621	3.940	40	10		JHCBHN
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223273641	569905741	/nfs/dbraw/zinc/90/57/41/569905741.db2.gz	ALCSJVLULWYCOH-RPWUZVMVSA-N	0	3	494.621	3.940	40	10		JHCBHN
COC(=O)c1ccccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223290855	569906359	/nfs/dbraw/zinc/90/63/59/569906359.db2.gz	FFLRCYAIHCCGLW-DNQXCXABSA-N	0	3	477.634	3.810	40	10		JHCBHN
CN(C)c1ccc(CN[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)cc1	ZINC000003841816	194363780	/nfs/dbraw/zinc/36/37/80/194363780.db2.gz	WXSVILKGJMNYCG-DOIPELPJSA-N	0	3	465.472	3.645	40	10	biogenic,in-vitro	JHCBHN
CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000018117491	556289866	/nfs/dbraw/zinc/28/98/66/556289866.db2.gz	CDYCBOBSXDNMEZ-VABKMULXSA-N	0	3	458.474	3.712	40	10		JHCBHN
COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)C[C@@H]2C)cc1	ZINC000061999408	569609918	/nfs/dbraw/zinc/60/99/18/569609918.db2.gz	QNAQXRSCTQFKEU-JMRSBHDGSA-N	0	3	454.611	3.733	40	10		JHCBHN
COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)C[C@H]2C)cc1	ZINC000035363903	569682691	/nfs/dbraw/zinc/68/26/91/569682691.db2.gz	HORBAYPOSKXLJO-MELDKPOLSA-N	0	3	454.611	3.731	40	10		JHCBHN
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc2c(c1)OCO2	ZINC000223272824	569905732	/nfs/dbraw/zinc/90/57/32/569905732.db2.gz	KMQHURVJKFHLCZ-DNQXCXABSA-N	0	3	463.607	3.752	40	10		JHCBHN
COC(=O)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)cc1	ZINC000223291224	569906383	/nfs/dbraw/zinc/90/63/83/569906383.db2.gz	NPWHXZVWBBNVQZ-BJKOFHAPSA-N	0	3	477.634	3.810	40	10		JHCBHN
CO[C@]12C[C@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13	ZINC000001068640	194015329	/nfs/dbraw/zinc/01/53/29/194015329.db2.gz	YSEXMKHXIOCEJA-HXKVFGNASA-N	0	3	484.394	3.911	40	10	in-vitro	JHCBHN
COC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)c1	ZINC000223290610	569906391	/nfs/dbraw/zinc/90/63/91/569906391.db2.gz	YAKMNVBRDUKVOJ-DNQXCXABSA-N	0	3	477.634	3.810	40	10		JHCBHN
CN(C)CCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000328966551	570179694	/nfs/dbraw/zinc/17/96/94/570179694.db2.gz	CMLWEMREZIGUNJ-UHFFFAOYSA-N	0	3	467.879	3.962	40	10		JHCBHN
CN(C)c1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1	ZINC000022929317	555981284	/nfs/dbraw/zinc/98/12/84/555981284.db2.gz	WSMUYDJLCPMXNZ-SANMLTNESA-N	0	3	477.632	3.966	40	10		JHCBHN
COc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)c([N+](=O)[O-])c1	ZINC000223273958	569905789	/nfs/dbraw/zinc/90/57/89/569905789.db2.gz	VHCISEOSCMWTBK-BJKOFHAPSA-N	0	3	494.621	3.940	40	10		JHCBHN
COC(=O)c1ccccc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223290979	569906356	/nfs/dbraw/zinc/90/63/56/569906356.db2.gz	FFLRCYAIHCCGLW-BJKOFHAPSA-N	0	3	477.634	3.810	40	10		JHCBHN
CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102862053	130333293	/nfs/dbraw/zinc/33/32/93/130333293.db2.gz	CDYCBOBSXDNMEZ-RJGXRXQPSA-N	0	3	458.474	3.712	40	10		JHCBHN
CN(C)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1	ZINC000008820303	554707136	/nfs/dbraw/zinc/70/71/36/554707136.db2.gz	QFCZVOCBNZFNNT-XDJHFCHBSA-N	0	3	487.603	3.618	40	10		JHCBHN
CN(C)CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1	ZINC000008820366	554707090	/nfs/dbraw/zinc/70/70/90/554707090.db2.gz	ZAOHGRPCIFHUNU-VMGASSTCSA-N	0	3	495.626	3.801	40	10		JHCBHN
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223273587	569905771	/nfs/dbraw/zinc/90/57/71/569905771.db2.gz	ALCSJVLULWYCOH-DNQXCXABSA-N	0	3	494.621	3.940	40	10		JHCBHN
COc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1	ZINC000101097807	569782474	/nfs/dbraw/zinc/78/24/74/569782474.db2.gz	GPSBPCRAJCYULB-SGNDLWITSA-N	0	3	488.500	3.721	40	10		JHCBHN
CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000136132550	569864524	/nfs/dbraw/zinc/86/45/24/569864524.db2.gz	BJJVWVVNARMKBX-RJGXRXQPSA-N	0	3	458.474	3.712	40	10		JHCBHN
CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000011907939	555855615	/nfs/dbraw/zinc/85/56/15/555855615.db2.gz	BJJVWVVNARMKBX-VJBWXMMDSA-N	0	3	458.474	3.712	40	10		JHCBHN
CN(C)c1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1	ZINC000022929334	555981542	/nfs/dbraw/zinc/98/15/42/555981542.db2.gz	PVVMHWBRCHMXDO-RUZDIDTESA-N	0	3	463.605	3.576	40	10		JHCBHN
COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)c([N+](=O)[O-])c1	ZINC000223273902	569905794	/nfs/dbraw/zinc/90/57/94/569905794.db2.gz	VHCISEOSCMWTBK-RPWUZVMVSA-N	0	3	494.621	3.940	40	10		JHCBHN
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc2c(c1)OCO2	ZINC000223272882	569905714	/nfs/dbraw/zinc/90/57/14/569905714.db2.gz	KMQHURVJKFHLCZ-RPWUZVMVSA-N	0	3	463.607	3.752	40	10		JHCBHN
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13	ZINC000009212372	554982937	/nfs/dbraw/zinc/98/29/37/554982937.db2.gz	YSEXMKHXIOCEJA-SJODRWRQSA-N	0	3	484.394	3.911	40	10	in-vitro	JHCBHN
Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(N4CCNCC4)cc3)O2)c(Cl)c1	ZINC000028568236	556336081	/nfs/dbraw/zinc/33/60/81/556336081.db2.gz	LOUXSEJZCPKWAX-URXFXBBRSA-N	0	3	489.403	3.947	40	10	in-vitro	JHCBHN
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)C[C@H]2C)cc1	ZINC000085907447	569716456	/nfs/dbraw/zinc/71/64/56/569716456.db2.gz	QNAQXRSCTQFKEU-ROLJIEHUSA-N	0	3	454.611	3.733	40	10		JHCBHN
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc2c(c1)OCO2	ZINC000223272988	569905709	/nfs/dbraw/zinc/90/57/09/569905709.db2.gz	KMQHURVJKFHLCZ-ZEQRLZLVSA-N	0	3	463.607	3.752	40	10		JHCBHN
COc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1	ZINC000013758753	555611930	/nfs/dbraw/zinc/61/19/30/555611930.db2.gz	GPSBPCRAJCYULB-HJOGWXRNSA-N	0	3	488.500	3.721	40	10		JHCBHN
CN(C)c1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1	ZINC000022929920	555982856	/nfs/dbraw/zinc/98/28/56/555982856.db2.gz	IDOUCNXSILOLNW-AREMUKBSSA-N	0	3	459.642	3.631	40	10		JHCBHN
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223273759	569905799	/nfs/dbraw/zinc/90/57/99/569905799.db2.gz	ALCSJVLULWYCOH-ZEQRLZLVSA-N	0	3	494.621	3.940	40	10		JHCBHN
COC(=O)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)cc1	ZINC000223291276	569906389	/nfs/dbraw/zinc/90/63/89/569906389.db2.gz	NPWHXZVWBBNVQZ-ZEQRLZLVSA-N	0	3	477.634	3.810	40	10		JHCBHN
COC(=O)c1cccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)c1	ZINC000223290660	569906400	/nfs/dbraw/zinc/90/64/00/569906400.db2.gz	YAKMNVBRDUKVOJ-RPWUZVMVSA-N	0	3	477.634	3.810	40	10		JHCBHN
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)C[C@@H]2C)cc1	ZINC000085907448	569716514	/nfs/dbraw/zinc/71/65/14/569716514.db2.gz	QNAQXRSCTQFKEU-QDIQWHTGSA-N	0	3	454.611	3.733	40	10		JHCBHN
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc2c(c1)OCO2	ZINC000223272938	569905723	/nfs/dbraw/zinc/90/57/23/569905723.db2.gz	KMQHURVJKFHLCZ-BJKOFHAPSA-N	0	3	463.607	3.752	40	10		JHCBHN
COC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)c1	ZINC000223290711	569906364	/nfs/dbraw/zinc/90/63/64/569906364.db2.gz	YAKMNVBRDUKVOJ-BJKOFHAPSA-N	0	3	477.634	3.810	40	10		JHCBHN
COC(=O)c1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223291040	569906411	/nfs/dbraw/zinc/90/64/11/569906411.db2.gz	FFLRCYAIHCCGLW-ZEQRLZLVSA-N	0	3	477.634	3.810	40	10		JHCBHN
CN(C)c1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1	ZINC000022929337	555981556	/nfs/dbraw/zinc/98/15/56/555981556.db2.gz	PVVMHWBRCHMXDO-VWLOTQADSA-N	0	3	463.605	3.576	40	10		JHCBHN
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223274985	569905867	/nfs/dbraw/zinc/90/58/67/569905867.db2.gz	RANDLQAQXISUTK-ZEQRLZLVSA-N	0	3	494.621	3.940	40	10		JHCBHN
COC(=O)c1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)c1	ZINC000223290769	569906371	/nfs/dbraw/zinc/90/63/71/569906371.db2.gz	YAKMNVBRDUKVOJ-ZEQRLZLVSA-N	0	3	477.634	3.810	40	10		JHCBHN
CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)cc2)CC1	ZINC000225589031	570008073	/nfs/dbraw/zinc/00/80/73/570008073.db2.gz	WEFIYCLTHLVSQA-UHFFFAOYSA-N	0	3	459.009	3.759	40	10		JHCBHN
CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000100799185	569770512	/nfs/dbraw/zinc/77/05/12/569770512.db2.gz	CDYCBOBSXDNMEZ-VJBWXMMDSA-N	0	3	458.474	3.712	40	10		JHCBHN
COC(=O)c1ccccc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C	ZINC000223290922	569906395	/nfs/dbraw/zinc/90/63/95/569906395.db2.gz	FFLRCYAIHCCGLW-RPWUZVMVSA-N	0	3	477.634	3.810	40	10		JHCBHN
COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@@H]2C)cc1	ZINC000008791095	554684163	/nfs/dbraw/zinc/68/41/63/554684163.db2.gz	HORBAYPOSKXLJO-NZPGQAAJSA-N	0	3	454.611	3.731	40	10		JHCBHN
CN(C)c1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1	ZINC000022929921	555982757	/nfs/dbraw/zinc/98/27/57/555982757.db2.gz	IDOUCNXSILOLNW-SANMLTNESA-N	0	3	459.642	3.631	40	10		JHCBHN
COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)OCCN(C)C)C2=O)cc1OC	ZINC000008819981	554706307	/nfs/dbraw/zinc/70/63/07/554706307.db2.gz	TUBQKMHLYJXZJT-CYVLTUHYSA-N	0	3	466.625	3.570	40	10		JHCBHN
CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000169688904	569871385	/nfs/dbraw/zinc/87/13/85/569871385.db2.gz	BJJVWVVNARMKBX-XPWALMASSA-N	0	3	458.474	3.712	40	10		JHCBHN
COC(=O)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)cc1	ZINC000223291120	569906379	/nfs/dbraw/zinc/90/63/79/569906379.db2.gz	NPWHXZVWBBNVQZ-DNQXCXABSA-N	0	3	477.634	3.810	40	10		JHCBHN