smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCc1cc(C(=O)OC[C@H]2CC[N@@H+]3CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004098638	560195961	/nfs/dbraw/zinc/19/59/61/560195961.db2.gz	FQXZITIIHQHGBC-KRYJLITLSA-N	1	0	559.700	2.524	10	0	in-vitro	KFAERO
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000004215812	561694394	/nfs/dbraw/zinc/69/43/94/561694394.db2.gz	SBFXHXZNBNFPHV-PXXBSISHSA-N	1	0	577.726	2.521	10	0	world	KFAERO
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000004654999	560199409	/nfs/dbraw/zinc/19/94/09/560199409.db2.gz	SBFXHXZNBNFPHV-PSELOKDRSA-N	1	0	577.726	2.521	10	0	in-vitro	KFAERO
CCC[NH+](CCC)CCNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2	ZINC000004757986	552476138	/nfs/dbraw/zinc/47/61/38/552476138.db2.gz	CJCDOKVHLUZYTC-UHFFFAOYSA-N	1	0	502.475	2.760	10	0		KFAERO
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC[NH+]3CCCCCC3)c21	ZINC000009841442	553311101	/nfs/dbraw/zinc/31/11/01/553311101.db2.gz	YMTYOTKFAVYITO-UHFFFAOYSA-N	1	0	514.486	2.904	10	0		KFAERO
O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccccn2)CC1	ZINC000017434312	561755273	/nfs/dbraw/zinc/75/52/73/561755273.db2.gz	IUKUYUNGBMIDQD-UHFFFAOYSA-N	1	0	547.475	2.656	10	0		KFAERO
CCc1[nH+]c(N)nc(N)c1-c1ccc(OCCCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)cc1	ZINC000022066222	553725551	/nfs/dbraw/zinc/72/55/51/553725551.db2.gz	BFKUOZXULQKXMB-QTEQDKRBSA-N	1	0	527.695	2.871	10	0	in-vitro	KFAERO
CCc1[nH+]c(N)nc(N)c1-c1ccc(OCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]23)cc1	ZINC000022066225	553725470	/nfs/dbraw/zinc/72/54/70/553725470.db2.gz	BFKUOZXULQKXMB-VIZSFHNOSA-N	1	0	527.695	2.871	10	0	in-vitro	KFAERO
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCC[N@H+]2CCc2cc4c(cc2[C@@H]13)OCO4	ZINC000028112128	561903153	/nfs/dbraw/zinc/90/31/53/561903153.db2.gz	HYFHYPWGAURHIV-FDYRDFEWSA-N	1	0	545.629	2.581	10	0	biogenic,in-vitro	KFAERO
CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H]([NH3+])CF)cc(NC[C@H]2C[C@@H]2C)n1	ZINC000028706449	561949708	/nfs/dbraw/zinc/94/97/08/561949708.db2.gz	SIBWATARUGFMIW-XGARDCMYSA-N	1	0	505.660	2.962	10	0		KFAERO
CCc1[nH+]c(N)nc(N)c1-c1ccc(OCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@@H]23)cc1	ZINC000035653066	554061993	/nfs/dbraw/zinc/06/19/93/554061993.db2.gz	BFKUOZXULQKXMB-TXTKFYIRSA-N	1	0	527.695	2.871	10	0	in-vitro	KFAERO
CCc1[nH+]c(N)nc(N)c1-c1ccc(OCCCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)cc1	ZINC000035653069	554062018	/nfs/dbraw/zinc/06/20/18/554062018.db2.gz	BFKUOZXULQKXMB-ZRCGQRJVSA-N	1	0	527.695	2.871	10	0	in-vitro	KFAERO
Cc1ccc(-n2nc(C(=O)NCC[NH+](C)C)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1Cl	ZINC000036089107	554177408	/nfs/dbraw/zinc/17/74/08/554177408.db2.gz	HBCRAXVQTXHKKV-UHFFFAOYSA-N	1	0	509.916	2.715	10	0		KFAERO
COc1ccc(OC)c([C@H]2SCC(=O)N(CC(=O)NCC[NH+](C)C)c3c2c(C(C)(C)C)nn3C)c1	ZINC000037425487	554244796	/nfs/dbraw/zinc/24/47/96/554244796.db2.gz	IMNXPDFZRMOVJR-JOCHJYFZSA-N	1	0	503.669	2.582	10	0		KFAERO
COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)NCC[NH+](C)C)c3c2c(C(C)(C)C)nn3C)c1	ZINC000037425488	554244790	/nfs/dbraw/zinc/24/47/90/554244790.db2.gz	IMNXPDFZRMOVJR-QFIPXVFZSA-N	1	0	503.669	2.582	10	0		KFAERO
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@H+](CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1	ZINC000049781058	562682552	/nfs/dbraw/zinc/68/25/52/562682552.db2.gz	HTXMSBSZASVVFP-OAQYLSRUSA-N	1	0	566.024	2.737	10	0		KFAERO
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)ccc12	ZINC000071788389	553638543	/nfs/dbraw/zinc/63/85/43/553638543.db2.gz	MRWFGPIAYNMAKZ-GOTSBHOMSA-N	1	0	562.627	2.589	10	0		KFAERO
COc1ccc(C[C@H](NC(=O)CC(C)(C)[NH3+])C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)C(C)(C)C)cc1	ZINC000072131235	553642572	/nfs/dbraw/zinc/64/25/72/553642572.db2.gz	PFVCVCPIKMWRDC-VMRPCGFUSA-N	1	0	656.869	2.524	10	0	in-vitro	KFAERO
CC(=O)OC[C@H]1O[C@@H]([n+]2cccc([C@@H]3CCCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077285049	553657863	/nfs/dbraw/zinc/65/78/63/553657863.db2.gz	NLTXYVIULLDEGT-KPBLZALBSA-N	1	0	593.650	2.692	10	0	in-vitro	KFAERO
CC(=O)OC[C@H]1O[C@H]([n+]2cccc([C@@H]3CCCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077285051	553657836	/nfs/dbraw/zinc/65/78/36/553657836.db2.gz	NLTXYVIULLDEGT-YOPGQBOBSA-N	1	0	593.650	2.692	10	0	in-vitro	KFAERO
CC(=O)OC[C@H]1O[C@@H]([n+]2cccc([C@H]3CCCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077285054	553657819	/nfs/dbraw/zinc/65/78/19/553657819.db2.gz	NLTXYVIULLDEGT-XLKYERIQSA-N	1	0	593.650	2.692	10	0	in-vitro	KFAERO
CC(=O)OC[C@H]1O[C@H]([n+]2cccc([C@H]3CCCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077285058	553657832	/nfs/dbraw/zinc/65/78/32/553657832.db2.gz	NLTXYVIULLDEGT-KDXDQFODSA-N	1	0	593.650	2.692	10	0	in-vitro	KFAERO
COc1ccc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc1OCCCO	ZINC000077287167	553658814	/nfs/dbraw/zinc/65/88/14/553658814.db2.gz	NOJYSLNNIPUEPC-ZJZGAYNASA-N	1	0	537.742	2.639	10	0	in-vitro	KFAERO
C[NH2+]CCCN1c2ccccc2CCc2cc(O[C@H]3O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)ccc21	ZINC000077293636	553660184	/nfs/dbraw/zinc/66/01/84/553660184.db2.gz	SXHMAXDZOVQIIT-FATRKNQESA-N	1	0	598.649	2.605	10	0	in-vitro	KFAERO
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@H]3[N@H+](C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	ZINC000095862766	553714131	/nfs/dbraw/zinc/71/41/31/553714131.db2.gz	DEQITUUQPICUMR-LKEGRVBMSA-N	1	0	611.743	2.717	10	0		KFAERO
C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1	ZINC000102698969	555012427	/nfs/dbraw/zinc/01/24/27/555012427.db2.gz	GWHXLJJICRFSIP-UHFFFAOYSA-N	1	0	533.654	2.747	10	0		KFAERO
O=c1cc(CN2CCN(c3ccccc3F)CC2)nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH]1	ZINC000103307524	555356770	/nfs/dbraw/zinc/35/67/70/555356770.db2.gz	QLYVZHARBRZXMM-UHFFFAOYSA-N	1	0	562.671	2.895	10	0		KFAERO
COc1ccc(C[N@@H+]2C[C@@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3OC[C@@]3(C[C@@H](O)[C@@H](O)C3)C2)cc1	ZINC000108317831	571423365	/nfs/dbraw/zinc/42/33/65/571423365.db2.gz	LJKWPUVWBCCVTD-FGFMNRMISA-N	1	0	532.637	2.850	10	0		KFAERO
COc1ccc([C@@]2(O)CC[C@@H]([N@@H+]3CC[C@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	ZINC000149456750	571457018	/nfs/dbraw/zinc/45/70/18/571457018.db2.gz	NXZNYBUBXWWKCP-WATLYSKOSA-N	1	0	520.552	2.860	10	0		KFAERO
CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245235966	562881471	/nfs/dbraw/zinc/88/14/71/562881471.db2.gz	PHNZRCYUYHBBNX-IUMDFAGCSA-N	1	0	538.689	2.965	10	0		KFAERO
CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000245235967	562881462	/nfs/dbraw/zinc/88/14/62/562881462.db2.gz	PHNZRCYUYHBBNX-LKVPNWEUSA-N	1	0	538.689	2.965	10	0		KFAERO
CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245235968	562881476	/nfs/dbraw/zinc/88/14/76/562881476.db2.gz	PHNZRCYUYHBBNX-PWVMNMNYSA-N	1	0	538.689	2.965	10	0		KFAERO
CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000245235969	562881490	/nfs/dbraw/zinc/88/14/90/562881490.db2.gz	PHNZRCYUYHBBNX-UKGKTARGSA-N	1	0	538.689	2.965	10	0		KFAERO
CC[NH+]1CCN(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1	ZINC000245236423	562881485	/nfs/dbraw/zinc/88/14/85/562881485.db2.gz	SSCVXOLGVKLGSV-AZLQSNHZSA-N	1	0	577.770	2.986	10	0		KFAERO
CC[NH+]1CCN(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1	ZINC000245236424	562881448	/nfs/dbraw/zinc/88/14/48/562881448.db2.gz	SSCVXOLGVKLGSV-NZXJAAMGSA-N	1	0	577.770	2.986	10	0		KFAERO
CC[NH+]1CCN(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1	ZINC000245236425	562881474	/nfs/dbraw/zinc/88/14/74/562881474.db2.gz	SSCVXOLGVKLGSV-SUORWQODSA-N	1	0	577.770	2.986	10	0		KFAERO
CC[N@@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@H]3[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O	ZINC000255286402	572304073	/nfs/dbraw/zinc/30/40/73/572304073.db2.gz	YYJZWLOTQILZLS-DYUYSYFFSA-N	1	0	613.748	2.562	10	0		KFAERO
COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1O	ZINC000299854376	562891355	/nfs/dbraw/zinc/89/13/55/562891355.db2.gz	XLDBISPSZMTXRB-LCXINAFSSA-N	1	0	537.742	2.991	10	0		KFAERO
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)SCc1ccccc1)C(C)C	ZINC000301320012	572143671	/nfs/dbraw/zinc/14/36/71/572143671.db2.gz	HHWVTOCPBXNJLB-FBUQYSLZSA-N	1	0	740.968	2.690	10	0		KFAERO
COC(=O)[C@H](Cc1ccccc1)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C	ZINC000301320203	572143937	/nfs/dbraw/zinc/14/39/37/572143937.db2.gz	XWKQWXAZIIYQTF-ZJZGAYNASA-N	1	0	519.683	2.749	10	0		KFAERO