smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CC[N@@H+](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	569682753	/nfs/dbraw/zinc/68/27/53/569682753.db2.gz	HORBAYPOSKXLJO-NYHHIPPXSA-N	1	1	454.611	3.731	40	10		JHCBMO
COc1ccc(N2CC[N@@H+](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	569610074	/nfs/dbraw/zinc/61/00/74/569610074.db2.gz	QNAQXRSCTQFKEU-IMFPBUQOSA-N	1	1	454.611	3.733	40	10		JHCBMO
CN(C)c1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000022929917	555982862	/nfs/dbraw/zinc/98/28/62/555982862.db2.gz	RRDLEUOYKXRXMV-NDEPHWFRSA-N	1	1	481.648	3.889	40	10		JHCBMO
O=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCC[NH+]1CCOCC1	ZINC000008820178	554706887	/nfs/dbraw/zinc/70/68/87/554706887.db2.gz	GDXULPMYSBUQSR-JZJYNLBNSA-N	1	1	496.098	3.940	40	10		JHCBMO
CN(C)c1ccc([C@@H](c2nnnn2Cc2cccs2)N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000022929786	522245108	/nfs/dbraw/zinc/24/51/08/522245108.db2.gz	UQZPPPXGJFEGNF-VWLOTQADSA-N	1	1	473.650	3.756	40	10		JHCBMO
COc1ccc(N2CC[N@@H+](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	569609917	/nfs/dbraw/zinc/60/99/17/569609917.db2.gz	QNAQXRSCTQFKEU-JMRSBHDGSA-N	1	1	454.611	3.733	40	10		JHCBMO
COc1ccc(N2CC[N@@H+](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	569682689	/nfs/dbraw/zinc/68/26/89/569682689.db2.gz	HORBAYPOSKXLJO-MELDKPOLSA-N	1	1	454.611	3.731	40	10		JHCBMO
C[N@H+]1C[C@@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000102773350	569823575	/nfs/dbraw/zinc/82/35/75/569823575.db2.gz	WNNPRGGVTYMKOL-QTLGCAHFSA-N	1	1	475.595	3.956	40	10		JHCBMO
CO[C@]12C[C@H](COC(=O)c3cncc(Br)c3)C[N@@H+](C)[C@@H]1Cc1cn(C)c3cccc2c13	ZINC000001068640	194015327	/nfs/dbraw/zinc/01/53/27/194015327.db2.gz	YSEXMKHXIOCEJA-HXKVFGNASA-N	1	1	484.394	3.911	40	10	in-vitro	JHCBMO
COc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	ZINC000012416708	525581337	/nfs/dbraw/zinc/58/13/37/525581337.db2.gz	WATPMXFGEZTSNF-CQLNOVPUSA-N	1	1	495.582	3.557	40	10		JHCBMO
COc1ccc2c(c1)[C@@]1(C(=O)N2)[N@@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	ZINC000012416708	525581351	/nfs/dbraw/zinc/58/13/51/525581351.db2.gz	WATPMXFGEZTSNF-CQLNOVPUSA-N	1	1	495.582	3.557	40	10		JHCBMO
C[N@@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000013146625	555346064	/nfs/dbraw/zinc/34/60/64/555346064.db2.gz	UKKCOOAIIPKUHB-YZYNAAERSA-N	1	1	486.622	3.758	40	10		JHCBMO
C[N@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000013146625	555346067	/nfs/dbraw/zinc/34/60/67/555346067.db2.gz	UKKCOOAIIPKUHB-YZYNAAERSA-N	1	1	486.622	3.758	40	10		JHCBMO
C[N@@H+]1C[C@@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000102769415	569823382	/nfs/dbraw/zinc/82/33/82/569823382.db2.gz	UKKCOOAIIPKUHB-AFWDCEBSSA-N	1	1	486.622	3.758	40	10		JHCBMO
C[N@H+]1C[C@@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000102769415	569823383	/nfs/dbraw/zinc/82/33/83/569823383.db2.gz	UKKCOOAIIPKUHB-AFWDCEBSSA-N	1	1	486.622	3.758	40	10		JHCBMO
Cc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O	ZINC000102776479	569823630	/nfs/dbraw/zinc/82/36/30/569823630.db2.gz	DZPGGQKWPDGVDA-AYCKEJKLSA-N	1	1	493.610	3.881	40	10		JHCBMO
Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1	ZINC000008819793	554705855	/nfs/dbraw/zinc/70/58/55/554705855.db2.gz	RARDORWEKDOEQM-UZYVYHOESA-N	1	1	475.680	3.595	40	10		JHCBMO
CN(C)c1ccc([C@H](c2nnnn2CCc2ccccc2)N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000022929916	555982751	/nfs/dbraw/zinc/98/27/51/555982751.db2.gz	RRDLEUOYKXRXMV-MUUNZHRXSA-N	1	1	481.648	3.889	40	10		JHCBMO
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@@H+](C)[C@H]1Cc1cn(C)c3cccc2c13	ZINC000009212372	554982934	/nfs/dbraw/zinc/98/29/34/554982934.db2.gz	YSEXMKHXIOCEJA-SJODRWRQSA-N	1	1	484.394	3.911	40	10	in-vitro	JHCBMO
COc1ccc(N2CC[N@@H+](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	569716455	/nfs/dbraw/zinc/71/64/55/569716455.db2.gz	QNAQXRSCTQFKEU-ROLJIEHUSA-N	1	1	454.611	3.733	40	10		JHCBMO
C[N@@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000035851616	569716419	/nfs/dbraw/zinc/71/64/19/569716419.db2.gz	UKKCOOAIIPKUHB-CNVLFFCLSA-N	1	1	486.622	3.758	40	10		JHCBMO
C[N@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000035851616	569716420	/nfs/dbraw/zinc/71/64/20/569716420.db2.gz	UKKCOOAIIPKUHB-CNVLFFCLSA-N	1	1	486.622	3.758	40	10		JHCBMO
CN(C)c1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000022929320	555981160	/nfs/dbraw/zinc/98/11/60/555981160.db2.gz	ATCDGPLMYATKEL-HHHXNRCGSA-N	1	1	485.611	3.834	40	10		JHCBMO
COc1ccc(N2CCC(O)(C[N@@H+]3[C@@H](Cc4ccccc4F)C[C@H]4NC(=O)CCCC[C@@H]43)CC2)cc1	ZINC000257206832	570110017	/nfs/dbraw/zinc/11/00/17/570110017.db2.gz	BFBRUSQPCJTBON-RNJDCESWSA-N	1	1	495.639	3.910	40	10		JHCBMO
COc1ccc(N2CCC(O)(C[N@H+]3[C@@H](Cc4ccccc4F)C[C@H]4NC(=O)CCCC[C@@H]43)CC2)cc1	ZINC000257206832	570110018	/nfs/dbraw/zinc/11/00/18/570110018.db2.gz	BFBRUSQPCJTBON-RNJDCESWSA-N	1	1	495.639	3.910	40	10		JHCBMO
C[N@H+]1C[C@@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000035851933	569716742	/nfs/dbraw/zinc/71/67/42/569716742.db2.gz	WNNPRGGVTYMKOL-LQGLAIQGSA-N	1	1	475.595	3.956	40	10		JHCBMO
COc1ccc(N2CC[N@@H+](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	569716513	/nfs/dbraw/zinc/71/65/13/569716513.db2.gz	QNAQXRSCTQFKEU-QDIQWHTGSA-N	1	1	454.611	3.733	40	10		JHCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c2C)cc1	ZINC000409146246	570147058	/nfs/dbraw/zinc/14/70/58/570147058.db2.gz	SELWDXCEUIMWEQ-XQNSMLJCSA-N	1	1	496.633	3.835	40	10		JHCBMO
Cc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O	ZINC000035855630	569716883	/nfs/dbraw/zinc/71/68/83/569716883.db2.gz	DZPGGQKWPDGVDA-RIEVBORMSA-N	1	1	493.610	3.881	40	10		JHCBMO
CN(C)c1ccc([C@H](c2nnnn2Cc2cccs2)N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000022929784	555982260	/nfs/dbraw/zinc/98/22/60/555982260.db2.gz	UQZPPPXGJFEGNF-RUZDIDTESA-N	1	1	473.650	3.756	40	10		JHCBMO
COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=C(C)NCCC[NH+]2CCOCC2)cc1	ZINC000020288706	555758346	/nfs/dbraw/zinc/75/83/46/555758346.db2.gz	UXPXEZRQALBZRH-NKFKGCMQSA-N	1	1	491.617	3.642	40	10		JHCBMO
Cc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	ZINC000035855635	569716950	/nfs/dbraw/zinc/71/69/50/569716950.db2.gz	DZPGGQKWPDGVDA-WDNCENIBSA-N	1	1	493.610	3.881	40	10		JHCBMO
CN(C)c1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000022929324	555981667	/nfs/dbraw/zinc/98/16/67/555981667.db2.gz	ATCDGPLMYATKEL-MHZLTWQESA-N	1	1	485.611	3.834	40	10		JHCBMO
C[N@H+]1C[C@@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000013135632	556366460	/nfs/dbraw/zinc/36/64/60/556366460.db2.gz	WNNPRGGVTYMKOL-OWAUWMPXSA-N	1	1	475.595	3.956	40	10		JHCBMO
COc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	ZINC000014944137	525581037	/nfs/dbraw/zinc/58/10/37/525581037.db2.gz	WATPMXFGEZTSNF-DPSWKAHMSA-N	1	1	495.582	3.557	40	10		JHCBMO
COc1ccc2c(c1)[C@@]1(C(=O)N2)[N@@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	ZINC000014944137	525581044	/nfs/dbraw/zinc/58/10/44/525581044.db2.gz	WATPMXFGEZTSNF-DPSWKAHMSA-N	1	1	495.582	3.557	40	10		JHCBMO
COc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCN(Cc5ccccc5)CC4)cc3)CC2)cc1	ZINC000408920845	570076995	/nfs/dbraw/zinc/07/69/95/570076995.db2.gz	PHAABDWDIHFRMF-UHFFFAOYSA-N	1	1	484.644	3.975	40	10		JHCBMO
C[NH+]1CCN(C(=O)CCCCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)CC1	ZINC000020227405	555718122	/nfs/dbraw/zinc/71/81/22/555718122.db2.gz	VARGPQVQQMQRLF-SDXDJHTJSA-N	1	1	452.045	3.876	40	10		JHCBMO
COc1ccc(N2CC[N@@H+](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	554684159	/nfs/dbraw/zinc/68/41/59/554684159.db2.gz	HORBAYPOSKXLJO-NZPGQAAJSA-N	1	1	454.611	3.731	40	10		JHCBMO
O=C1C=CC(=C2N=C(N3CC[NH+](CCO)CC3)SC2=NNc2ccc([N+](=O)[O-])cc2)C=C1	ZINC000016429350	527345923	/nfs/dbraw/zinc/34/59/23/527345923.db2.gz	DYOWRWWSZHKGBI-WCWDXBQESA-N	1	1	454.512	3.954	40	10		JHCBMO