smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1	ZINC000013589492	562996392	/nfs/dbraw/zinc/99/63/92/562996392.db2.gz	DZJIZUHWPKFMQZ-HHHXNRCGSA-N	0	1	447.542	4.051	1	30		IIEFMN
C=CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000028000871	563049290	/nfs/dbraw/zinc/04/92/90/563049290.db2.gz	DKJWFOPJQMKRJT-NRFANRHFSA-N	0	1	449.511	4.480	1	30		IIEFMN
COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5ccc(C#N)cc5)CC4)C(=O)O3)c2c1	ZINC000028893616	563068578	/nfs/dbraw/zinc/06/85/78/563068578.db2.gz	LZRXJGYRQJPRJM-VWLOTQADSA-N	0	1	442.519	4.273	1	30		IIEFMN
CCCC1=C(O[C@@]2(CCC)C(=O)c3ccccc3C(=O)C2=O)C(=O)c2ccccc2C1=O	ZINC000066065905	563157034	/nfs/dbraw/zinc/15/70/34/563157034.db2.gz	ZYYHKDCWWXNTTA-SANMLTNESA-N	0	1	430.456	4.324	1	30		IIEFMN
COc1ccc([S@@](=O)c2ccc([C@@H](C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1	ZINC000022447300	563025554	/nfs/dbraw/zinc/02/55/54/563025554.db2.gz	BFELQLHLUNQIHL-OOWIMERYSA-N	0	1	437.609	4.377	1	30	in-vitro	IIEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2C=C[C@@H]3[C@@H](O)C=CO[C@@H]3[C@H]2C1	ZINC000085544800	291377984	/nfs/dbraw/zinc/37/79/84/291377984.db2.gz	WCTBBJXLXOREDQ-JGUJFXMRSA-N	0	1	437.624	4.249	1	30	biogenic,in-vitro	IIEFMN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2ccc(C(F)(F)F)cc2[nH]1	ZINC000029336605	563078294	/nfs/dbraw/zinc/07/82/94/563078294.db2.gz	QVXRAVFETVTALN-DYVFJYSZSA-N	0	1	442.482	4.343	1	30		IIEFMN
COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@H](C)[C@@H](c2ccccc2)CC1=O	ZINC000036381826	563093857	/nfs/dbraw/zinc/09/38/57/563093857.db2.gz	FRUIFADQDPPQBP-YNJKOYDBSA-N	0	1	446.591	4.306	3	30		IIEFMN
OC(c1cnc(N2CCN(c3ccc(F)c(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F	ZINC000064539635	563155080	/nfs/dbraw/zinc/15/50/80/563155080.db2.gz	DLVAVGVFJYDHIS-UHFFFAOYSA-N	0	1	447.351	4.060	1	30		IIEFMN
CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccc(C#N)cc2)CC1)c1ccccc1	ZINC000022927280	563026012	/nfs/dbraw/zinc/02/60/12/563026012.db2.gz	AIUHTXFROGPELY-HHHXNRCGSA-N	0	1	430.596	4.452	1	30		IIEFMN
O=C(/C=C/c1cccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)c1)c1ccccc1	ZINC000028890992	563068376	/nfs/dbraw/zinc/06/83/76/563068376.db2.gz	XWUHPESUOYAFGI-BOMYWPOKSA-N	0	1	442.559	4.145	1	30		IIEFMN
COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@@H](C)[C@H](c2ccccc2)CC1=O	ZINC000038142258	563096037	/nfs/dbraw/zinc/09/60/37/563096037.db2.gz	FRUIFADQDPPQBP-AMDXRBSFSA-N	0	1	446.591	4.306	3	30		IIEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(CN2CCN(C)CC2)nc1	ZINC000045245385	563126462	/nfs/dbraw/zinc/12/64/62/563126462.db2.gz	RCKVYOXLMHAPMO-UHFFFAOYSA-N	0	1	437.551	4.296	1	30		IIEFMN
N#Cc1ccccc1CN1CCC(COc2ccc(I)cc2)CC1	ZINC000013605808	562997283	/nfs/dbraw/zinc/99/72/83/562997283.db2.gz	YKWMTMFWNNHUDV-UHFFFAOYSA-N	0	1	432.305	4.454	1	30		IIEFMN
C=C(C)CN1CC[C@@]23c4c5c(OC)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5	ZINC000028523503	563056283	/nfs/dbraw/zinc/05/62/83/563056283.db2.gz	ILJDFKSSKHJSNQ-ORZNUPDKSA-N	0	1	428.532	4.042	1	30		IIEFMN
O=C(/C=C/c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1	ZINC000028891028	563068388	/nfs/dbraw/zinc/06/83/88/563068388.db2.gz	YWWWPDNCUYNBFG-KWAUPFKJSA-N	0	1	442.559	4.145	1	30		IIEFMN
CC(C)Oc1c2cc(Br)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[nH]n1	ZINC000028769552	563064280	/nfs/dbraw/zinc/06/42/80/563064280.db2.gz	YWQKBQIRFXMCQR-UHFFFAOYSA-N	0	1	441.289	4.330	1	30		IIEFMN
COc1ccc2nccc([C@H]3CN(C4CCN(Cc5ccc(C#N)cc5)CC4)C(=O)O3)c2c1	ZINC000028893622	563068630	/nfs/dbraw/zinc/06/86/30/563068630.db2.gz	LZRXJGYRQJPRJM-RUZDIDTESA-N	0	1	442.519	4.273	1	30		IIEFMN
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1C[N@H+](C)CCCN(C)C	ZINC000028896999	563068859	/nfs/dbraw/zinc/06/88/59/563068859.db2.gz	USLPZPFTHVQJSD-VAWYXSNFSA-N	0	1	446.975	4.342	1	30		IIEFMN
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1C[N@@H+](C)CCCN(C)C	ZINC000028896999	563068860	/nfs/dbraw/zinc/06/88/60/563068860.db2.gz	USLPZPFTHVQJSD-VAWYXSNFSA-N	0	1	446.975	4.342	1	30		IIEFMN
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCN(C)CC1	ZINC000045201605	563124698	/nfs/dbraw/zinc/12/46/98/563124698.db2.gz	XLNDMRJADBFYDD-UHFFFAOYSA-N	0	1	440.547	4.234	1	30		IIEFMN
CN(C)CCO/N=C\CC[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000026397859	563031813	/nfs/dbraw/zinc/03/18/13/563031813.db2.gz	IESYRFMTAXZLKS-MTTZAKFUSA-N	0	1	434.665	4.465	1	30		IIEFMN
COc1ccc2c(c1)c(OCc1ccccc1)c(C(=O)Nc1nn[nH]n1)n2-c1ccccc1	ZINC000028767626	563064243	/nfs/dbraw/zinc/06/42/43/563064243.db2.gz	AZQZRULIKSHPNS-UHFFFAOYSA-N	0	1	440.463	4.368	1	30		IIEFMN
C[C@]12C=C(C(F)(F)F)NN1C(=N)N=C2Nc1ccc(Br)c(C(F)(F)F)c1	ZINC000028821116	563065350	/nfs/dbraw/zinc/06/53/50/563065350.db2.gz	IYUNEWBEIPQKOL-GFCCVEGCSA-N	0	1	442.161	4.209	1	30		IIEFMN
N=C(N)NC(O)=Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1cccc(F)c1	ZINC000029039721	563071931	/nfs/dbraw/zinc/07/19/31/563071931.db2.gz	QIGAPYOLHNQWFE-UHFFFAOYSA-N	0	1	442.494	4.340	1	30		IIEFMN
C=CCN1C[C@H]2N(Cc3ccc(OC)cc3OC)C[C@@H]1CC[C@]21Cc2ccccc2CO1	ZINC000040953949	563114386	/nfs/dbraw/zinc/11/43/86/563114386.db2.gz	FZPKMCRWIWTZRY-RNJDCESWSA-N	0	1	434.580	4.050	1	30		IIEFMN
C=CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000028000875	563049239	/nfs/dbraw/zinc/04/92/39/563049239.db2.gz	DKJWFOPJQMKRJT-OAQYLSRUSA-N	0	1	449.511	4.480	1	30		IIEFMN
CN(C)CCON=C1c2ccccc2N=C1C1C(=O)Nc2c1cccc2Br	ZINC000040567109	563104951	/nfs/dbraw/zinc/10/49/51/563104951.db2.gz	CYXGVPFAWCPIFH-HKOYGPOVSA-N	0	1	427.302	4.053	1	30		IIEFMN
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(-c2cocn2)cc1	ZINC000095583848	563188455	/nfs/dbraw/zinc/18/84/55/563188455.db2.gz	KFWZJOCJLIQISV-UHFFFAOYSA-N	0	1	436.424	4.340	1	30		IIEFMN
COc1ccc([S@@](=O)c2ccc([C@H](C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1	ZINC000022944567	563026945	/nfs/dbraw/zinc/02/69/45/563026945.db2.gz	BFELQLHLUNQIHL-VVFBEHOQSA-N	0	1	437.609	4.377	1	30	in-vitro	IIEFMN
COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@H](C)[C@H](c2ccccc2)CC1=O	ZINC000036381759	563093854	/nfs/dbraw/zinc/09/38/54/563093854.db2.gz	FRUIFADQDPPQBP-ZPZUNKDASA-N	0	1	446.591	4.306	3	30		IIEFMN
Cc1c(Br)c(/C=N/[O-])sc1C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1	ZINC000045196294	563124572	/nfs/dbraw/zinc/12/45/72/563124572.db2.gz	WGHKMTYVVRUFBQ-FOKLQQMPSA-N	0	1	449.374	4.060	1	30		IIEFMN
CCCCCCCCC[C@@](O)(C(N)=O)c1cc(C)c(NC(=O)CN(CC)CC)c(C)c1	ZINC000049771301	563139458	/nfs/dbraw/zinc/13/94/58/563139458.db2.gz	VGASXFKDVMQRFL-VWLOTQADSA-N	0	1	433.637	4.397	1	30		IIEFMN
COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCCC2)c1	ZINC000095581849	563187682	/nfs/dbraw/zinc/18/76/82/563187682.db2.gz	GGGWWDSRONFGRD-NRFANRHFSA-N	0	1	443.551	4.332	1	30		IIEFMN
COc1cc2c(cc1OCCc1scnc1C)-c1n[nH]c(-c3ccc(C#N)nc3)c1C2	ZINC000028951612	563069688	/nfs/dbraw/zinc/06/96/88/563069688.db2.gz	BIYWOJRLBPIJAN-UHFFFAOYSA-N	0	1	429.505	4.310	1	30		IIEFMN
N#Cc1cccc(COc2cc(O)c3c(c2)oc(-c2ccc4c(c2)OCO4)c(O)c3=O)c1	ZINC000043061244	563117622	/nfs/dbraw/zinc/11/76/22/563117622.db2.gz	HUDLJTDCXGYOKM-UHFFFAOYSA-N	0	1	429.384	4.051	1	30		IIEFMN
CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[NH3+]	ZINC000032840700	571745326	/nfs/dbraw/zinc/74/53/26/571745326.db2.gz	FGHPDPYCRTXYNZ-LJQANCHMSA-N	0	1	439.530	4.074	1	30	endogenous,in-man	IIEFMN
C=CCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O	ZINC000027737936	563046479	/nfs/dbraw/zinc/04/64/79/563046479.db2.gz	LENOIHWVGXSICW-NHCUHLMSSA-N	0	1	432.973	4.007	1	30		IIEFMN
COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2NCc2ccccc2)c1	ZINC000095582825	563188061	/nfs/dbraw/zinc/18/80/61/563188061.db2.gz	JJDCPSKVTNYCBA-NRFANRHFSA-N	0	1	437.503	4.174	1	30		IIEFMN
C=CCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O	ZINC000027737930	563046436	/nfs/dbraw/zinc/04/64/36/563046436.db2.gz	LENOIHWVGXSICW-RTWAWAEBSA-N	0	1	432.973	4.007	1	30		IIEFMN
COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@@H](C)[C@@H](c2ccccc2)CC1=O	ZINC000038142257	563096116	/nfs/dbraw/zinc/09/61/16/563096116.db2.gz	FRUIFADQDPPQBP-OPXMRZJTSA-N	0	1	446.591	4.306	3	30		IIEFMN
COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1	ZINC000095597105	563191809	/nfs/dbraw/zinc/19/18/09/563191809.db2.gz	GOMSKBLQVUFHHS-UHFFFAOYSA-N	0	1	429.524	4.133	1	30	in-vitro	IIEFMN
COc1cc(-c2c(C#N)c(=O)[nH]c3c2CCCc2ccc([N+](=O)[O-])cc2-3)cc(OC)c1OC	ZINC000001659256	562924228	/nfs/dbraw/zinc/92/42/28/562924228.db2.gz	STVAOTVNYMDBMG-UHFFFAOYSA-N	0	1	447.447	4.003	1	30		IIEFMN
Cc1c(Cl)cccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000003310317	562934076	/nfs/dbraw/zinc/93/40/76/562934076.db2.gz	IJCKTTMMRANWLQ-UHFFFAOYSA-N	0	1	433.946	4.269	3	30		IIEFMN
C/C(=N\NC(=S)N1CCC(Cc2ccccc2)CC1)c1c(O)ccc2ccc(=O)oc21	ZINC000040423381	563102643	/nfs/dbraw/zinc/10/26/43/563102643.db2.gz	AUOAHQIAIKWKGB-PCLIKHOPSA-N	0	1	435.549	4.052	1	30		IIEFMN
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCN(C)CC1	ZINC000045202414	563124950	/nfs/dbraw/zinc/12/49/50/563124950.db2.gz	SPEKELPWIRCKLE-UHFFFAOYSA-N	0	1	440.547	4.234	1	30		IIEFMN
CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O	ZINC000053295904	563141845	/nfs/dbraw/zinc/14/18/45/563141845.db2.gz	PLLXRIKKPQALQF-UHFFFAOYSA-N	0	1	446.555	4.208	1	30		IIEFMN
CCOC(=O)C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=NNc1ccccc1	ZINC000096929367	563198519	/nfs/dbraw/zinc/19/85/19/563198519.db2.gz	XCAUGVJFLLSNLG-HFTWOUSFSA-N	0	1	440.455	4.066	1	30		IIEFMN
CN1CCN(c2ccc(-c3cccc([C@@H](Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1	ZINC000013525727	562991607	/nfs/dbraw/zinc/99/16/07/562991607.db2.gz	MILUUTXLDNUOSK-HHHXNRCGSA-N	0	1	438.575	4.071	1	30		IIEFMN
COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3s2)CC1	ZINC000028604030	563059672	/nfs/dbraw/zinc/05/96/72/563059672.db2.gz	PFYOIMYEJHJBDU-UHFFFAOYSA-N	0	1	448.592	4.114	1	30		IIEFMN
CN(C)CCON=C1c2ccccc2N=C1C1c2cccc(Br)c2N(C)C1=O	ZINC000040565118	563104762	/nfs/dbraw/zinc/10/47/62/563104762.db2.gz	HITUNSGAOLHVND-HKOYGPOVSA-N	0	1	441.329	4.063	1	30		IIEFMN
CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1	ZINC000013154809	518448525	/nfs/dbraw/zinc/44/85/25/518448525.db2.gz	URBMKPBTNIPICZ-FGJCKKKHSA-N	0	1	441.365	4.159	1	30		IIEFMN
Cc1c2cc(Cl)ccc2sc1S(=O)(=O)N=C(NN)Nc1ccc(Cl)cc1	ZINC000006010075	562945759	/nfs/dbraw/zinc/94/57/59/562945759.db2.gz	VZOXVAVAGUOFGQ-UHFFFAOYSA-N	0	1	429.354	4.137	1	30		IIEFMN
CCNC(=S)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1	ZINC000029567000	563082729	/nfs/dbraw/zinc/08/27/29/563082729.db2.gz	OYBCSRGOJTYPAE-UHFFFAOYSA-N	0	1	443.661	4.447	1	30		IIEFMN
CC(C)[C@@](C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1ccccc1	ZINC000022927277	563026023	/nfs/dbraw/zinc/02/60/23/563026023.db2.gz	SBYIZUIAZFGYBT-MHZLTWQESA-N	0	1	430.596	4.452	1	30		IIEFMN
O=C(/C=C/c1cccc(OC[C@H](O)CN2CCN(c3ccccc3)CC2)c1)c1ccccc1	ZINC000028890985	563068372	/nfs/dbraw/zinc/06/83/72/563068372.db2.gz	XWUHPESUOYAFGI-ZUSJUXBOSA-N	0	1	442.559	4.145	1	30		IIEFMN
N#Cc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1	ZINC000034802340	563087614	/nfs/dbraw/zinc/08/76/14/563087614.db2.gz	QEVOAVBRSZFZGI-UHFFFAOYSA-N	0	1	436.559	4.492	1	30		IIEFMN
COc1ccc([S@](=O)c2ccc([C@H](C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1	ZINC000022944571	563027010	/nfs/dbraw/zinc/02/70/10/563027010.db2.gz	BFELQLHLUNQIHL-FKAPRUDGSA-N	0	1	437.609	4.377	1	30	in-vitro	IIEFMN
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCN(C)CC1	ZINC000045196440	563124568	/nfs/dbraw/zinc/12/45/68/563124568.db2.gz	BAKOBRCTAGSYPV-UHFFFAOYSA-N	0	1	440.547	4.234	1	30		IIEFMN
CCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[NH3+]	ZINC000032840585	571745275	/nfs/dbraw/zinc/74/52/75/571745275.db2.gz	GIUNBNKDUHWVHI-LJQANCHMSA-N	0	1	439.530	4.074	1	30	endogenous,in-man	IIEFMN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OC)Cc1c2ccccc2n(C)c1[C@@H]3O5	ZINC000013492430	562990662	/nfs/dbraw/zinc/99/06/62/562990662.db2.gz	GGPUEQWICZXJLV-NVSKSXHLSA-N	0	1	428.532	4.013	1	30		IIEFMN
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)Cc1ncc[nH]1	ZINC000043834305	563121393	/nfs/dbraw/zinc/12/13/93/563121393.db2.gz	WPEJEBHKZBUOOO-YADHBBJMSA-N	0	1	447.668	4.088	1	30		IIEFMN
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	ZINC000073219319	563170457	/nfs/dbraw/zinc/17/04/57/563170457.db2.gz	LXWGYQCHYALFHX-HSZRJFAPSA-N	0	1	445.519	4.123	1	30		IIEFMN
CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccc(C#N)cc2)CC1)c1ccccc1	ZINC000022927284	563026068	/nfs/dbraw/zinc/02/60/68/563026068.db2.gz	AIUHTXFROGPELY-MHZLTWQESA-N	0	1	430.596	4.452	1	30		IIEFMN
CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2C#N)CC1	ZINC000096272931	563196813	/nfs/dbraw/zinc/19/68/13/563196813.db2.gz	JTSOHDVEOQCKQO-UHFFFAOYSA-N	0	1	443.942	4.230	1	30		IIEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CCC[C@H]([C@H](O)CCO)C1	ZINC000085544879	291377998	/nfs/dbraw/zinc/37/79/98/291377998.db2.gz	RKXVNMIVGZEWHM-DVZBGLFQSA-N	0	1	443.672	4.477	1	30	biogenic,in-vitro	IIEFMN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCC)Cc1c2ccccc2[nH]c1[C@@H]3O5	ZINC000013492439	562990674	/nfs/dbraw/zinc/99/06/74/562990674.db2.gz	DIAAKKARDRDKAQ-NVSKSXHLSA-N	0	1	428.532	4.393	1	30		IIEFMN
N#Cc1cnc2c(Cl)cc(NCc3nn[nH]n3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000014977426	563017199	/nfs/dbraw/zinc/01/71/99/563017199.db2.gz	IPSFZCMYKQHAMQ-UHFFFAOYSA-N	0	1	429.246	4.421	1	30		IIEFMN
C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000028003200	563049245	/nfs/dbraw/zinc/04/92/45/563049245.db2.gz	XRJAXAKIACIPIF-BXKJMJEDSA-N	0	1	447.495	4.256	1	30		IIEFMN
CCCCCCCCC[C@](O)(C(N)=O)c1cc(C)c(NC(=O)CN(CC)CC)c(C)c1	ZINC000049771300	563139319	/nfs/dbraw/zinc/13/93/19/563139319.db2.gz	VGASXFKDVMQRFL-RUZDIDTESA-N	0	1	433.637	4.397	1	30		IIEFMN
COc1ccc(C#CC(C)(C)O)cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ncc21	ZINC000028566001	563058176	/nfs/dbraw/zinc/05/81/76/563058176.db2.gz	IAGSNOORGQILGA-UHFFFAOYSA-N	0	1	435.434	4.173	1	30		IIEFMN
C[C@@]12C=C(C(F)(F)F)NN1C(=N)N=C2Nc1ccc(Br)c(C(F)(F)F)c1	ZINC000028821114	563065346	/nfs/dbraw/zinc/06/53/46/563065346.db2.gz	IYUNEWBEIPQKOL-LBPRGKRZSA-N	0	1	442.161	4.209	1	30		IIEFMN
O=C(/C=C/c1ccc(OC[C@H](O)CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1	ZINC000028891022	563068385	/nfs/dbraw/zinc/06/83/85/563068385.db2.gz	YWWWPDNCUYNBFG-CPAAIMDTSA-N	0	1	442.559	4.145	1	30		IIEFMN
CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000038142572	563096112	/nfs/dbraw/zinc/09/61/12/563096112.db2.gz	AIANCPCQGZTGKM-HXUWFJFHSA-N	0	1	437.500	4.314	1	30		IIEFMN
O=c1[nH]c2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc(C(F)(F)F)c2[nH]1	ZINC000028225356	563051814	/nfs/dbraw/zinc/05/18/14/563051814.db2.gz	VMRGCUFUQIECFJ-UHFFFAOYSA-N	0	1	431.433	4.320	1	30		IIEFMN
N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)C2CCCCC2)cc1	ZINC000029040175	563071972	/nfs/dbraw/zinc/07/19/72/563071972.db2.gz	SAHXKHBVGCARMT-UHFFFAOYSA-N	0	1	443.551	4.141	1	30		IIEFMN
N=C(N)NC(O)=Cn1c(-c2ccc(F)cc2)ccc1-c1ccc(OCc2ccccc2)cc1	ZINC000029039970	563072017	/nfs/dbraw/zinc/07/20/17/563072017.db2.gz	LJPGVUJLZIKHEX-UHFFFAOYSA-N	0	1	442.494	4.340	1	30		IIEFMN
C=CCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O	ZINC000040818468	563106957	/nfs/dbraw/zinc/10/69/57/563106957.db2.gz	LENOIHWVGXSICW-SFTDATJTSA-N	0	1	432.973	4.007	1	30		IIEFMN
CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2O)CC1	ZINC000096272936	563196823	/nfs/dbraw/zinc/19/68/23/563196823.db2.gz	WNJHVJCQNWZLPX-UHFFFAOYSA-N	0	1	434.931	4.064	1	30		IIEFMN
CN1CCN(c2ccc(-c3cccc([C@H](Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1	ZINC000013525730	562991623	/nfs/dbraw/zinc/99/16/23/562991623.db2.gz	MILUUTXLDNUOSK-MHZLTWQESA-N	0	1	438.575	4.071	1	30		IIEFMN
CC(C)[C@](C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1ccccc1	ZINC000022927273	563026082	/nfs/dbraw/zinc/02/60/82/563026082.db2.gz	SBYIZUIAZFGYBT-HHHXNRCGSA-N	0	1	430.596	4.452	1	30		IIEFMN
C[C@@H]1C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1	ZINC000045350448	563132155	/nfs/dbraw/zinc/13/21/55/563132155.db2.gz	DODBARXJZOZRNB-QJIOVAHFSA-N	0	1	447.391	4.478	1	30		IIEFMN
COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2NCc2ccccc2)c1	ZINC000095582826	563188065	/nfs/dbraw/zinc/18/80/65/563188065.db2.gz	JJDCPSKVTNYCBA-OAQYLSRUSA-N	0	1	437.503	4.174	1	30		IIEFMN
CCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000100311499	717142883	/nfs/dbraw/zinc/14/28/83/717142883.db2.gz	URUYDXJUCOUNCY-HXUWFJFHSA-O	0	1	426.555	4.125	1	30	in-vitro	IIEFMN
C#Cc1ccc2sc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2c1	ZINC000028604024	563059663	/nfs/dbraw/zinc/05/96/63/563059663.db2.gz	RFLFOJAXSFSCDA-UHFFFAOYSA-N	0	1	447.604	4.223	1	30		IIEFMN
C#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)sc2c1	ZINC000028604032	563059678	/nfs/dbraw/zinc/05/96/78/563059678.db2.gz	DTLXZNWCYSVXJZ-UHFFFAOYSA-N	0	1	447.604	4.223	1	30		IIEFMN
CC(=O)c1ccc(N2CCN(Cc3cc(C(=O)C=Cc4ccc[nH]4)ccc3O)CC2)cc1	ZINC000066077428	563157664	/nfs/dbraw/zinc/15/76/64/563157664.db2.gz	FVRIVUIROSKYRU-YRNVUSSQSA-N	0	1	429.520	4.141	1	30		IIEFMN
CC(=O)c1ccc(N2CCN(Cc3cc(C(=O)C=Cc4cccn4C)ccc3O)CC2)cc1	ZINC000066077429	563157706	/nfs/dbraw/zinc/15/77/06/563157706.db2.gz	RFIJCHCBEWIZJR-ZRDIBKRKSA-N	0	1	443.547	4.152	1	30		IIEFMN
C=CCn1c(SC/C(=N/O)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1	ZINC000096924050	563197986	/nfs/dbraw/zinc/19/79/86/563197986.db2.gz	MITREJKPQCPWMQ-UQQQWYQISA-N	0	1	440.525	4.128	1	30		IIEFMN
CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccccc2C#N)CC1)c1ccccc1	ZINC000022927267	563026076	/nfs/dbraw/zinc/02/60/76/563026076.db2.gz	JPRVZUHYROSQQT-HHHXNRCGSA-N	0	1	430.596	4.452	1	30		IIEFMN
C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000028003205	563049304	/nfs/dbraw/zinc/04/93/04/563049304.db2.gz	XRJAXAKIACIPIF-IRUYWQDXSA-N	0	1	447.495	4.256	1	30		IIEFMN
Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CCNCC3)sc2ncc1C#N	ZINC000040404136	563101096	/nfs/dbraw/zinc/10/10/96/563101096.db2.gz	RTQPLZRMXYMSIQ-GORDUTHDSA-N	0	1	442.548	4.146	1	30		IIEFMN
COc1ccc(C=Nn2c(CCNc3nc4ccccc4s3)n[nH]c2=S)cc1OC	ZINC000053298713	563141970	/nfs/dbraw/zinc/14/19/70/563141970.db2.gz	BMJFQEWUPICQPP-WSDLNYQXSA-N	0	1	440.554	4.104	1	30		IIEFMN
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	ZINC000073219321	563170429	/nfs/dbraw/zinc/17/04/29/563170429.db2.gz	LXWGYQCHYALFHX-QHCPKHFHSA-N	0	1	445.519	4.123	1	30		IIEFMN
N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1cccc(NC(=O)CC[NH+]2CCCCC2)c1	ZINC000001491951	562922307	/nfs/dbraw/zinc/92/23/07/562922307.db2.gz	OGKJHWSTJKFLOO-UHFFFAOYSA-N	0	1	441.535	4.390	1	30		IIEFMN
N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1	ZINC000003945451	562939703	/nfs/dbraw/zinc/93/97/03/562939703.db2.gz	DZJIZUHWPKFMQZ-MHZLTWQESA-N	0	1	447.542	4.051	1	30		IIEFMN
N#Cc1ccc(OCC2CCN(Cc3ccccc3I)CC2)cc1	ZINC000013605796	562997267	/nfs/dbraw/zinc/99/72/67/562997267.db2.gz	XAHYECGAUPDIGA-UHFFFAOYSA-N	0	1	432.305	4.454	1	30		IIEFMN
COc1cc2c(cc1OCCc1scnc1C)Cc1c-2n[nH]c1-c1ccc(C#N)nc1	ZINC000028951608	563069634	/nfs/dbraw/zinc/06/96/34/563069634.db2.gz	LWTQKJWSEYEBMG-UHFFFAOYSA-N	0	1	429.505	4.310	1	30		IIEFMN
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)Cc1ncc[nH]1	ZINC000043834310	563121354	/nfs/dbraw/zinc/12/13/54/563121354.db2.gz	WPEJEBHKZBUOOO-VXKWHMMOSA-N	0	1	447.668	4.088	1	30		IIEFMN
COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCCC2)c1	ZINC000095581850	563187671	/nfs/dbraw/zinc/18/76/71/563187671.db2.gz	GGGWWDSRONFGRD-OAQYLSRUSA-N	0	1	443.551	4.332	1	30		IIEFMN
N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1ccc(NC(=O)CC[NH+]2CCCCC2)cc1	ZINC000013488173	562989619	/nfs/dbraw/zinc/98/96/19/562989619.db2.gz	ZIQRCRLKOKPCOL-UHFFFAOYSA-N	0	1	441.535	4.390	1	30		IIEFMN
CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccccc2C#N)CC1)c1ccccc1	ZINC000022927270	563026066	/nfs/dbraw/zinc/02/60/66/563026066.db2.gz	JPRVZUHYROSQQT-MHZLTWQESA-N	0	1	430.596	4.452	1	30		IIEFMN
C=CCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O	ZINC000040818466	563106966	/nfs/dbraw/zinc/10/69/66/563106966.db2.gz	LENOIHWVGXSICW-LEWJYISDSA-N	0	1	432.973	4.007	1	30		IIEFMN
CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000038142571	563096084	/nfs/dbraw/zinc/09/60/84/563096084.db2.gz	AIANCPCQGZTGKM-FQEVSTJZSA-N	0	1	437.500	4.314	1	30		IIEFMN
C[C@@H]1C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1	ZINC000045350442	563132164	/nfs/dbraw/zinc/13/21/64/563132164.db2.gz	DODBARXJZOZRNB-YASQQSCSSA-N	0	1	447.391	4.478	1	30		IIEFMN
CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)/C(=N\O)c2ccccc2)cc1	ZINC000013828014	563010811	/nfs/dbraw/zinc/01/08/11/563010811.db2.gz	MOTUOXQWBKFECL-MEFGMAGPSA-N	0	1	440.931	4.237	1	30		IIEFMN
COc1ccc([S@](=O)c2ccc([C@@H](C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1	ZINC000022944563	563026928	/nfs/dbraw/zinc/02/69/28/563026928.db2.gz	BFELQLHLUNQIHL-NJHZRGNWSA-N	0	1	437.609	4.377	1	30	in-vitro	IIEFMN
N=C(N)NC(O)=Cn1c(-c2cccc(Br)c2)ccc1-c1ccccc1Cl	ZINC000029039645	563071901	/nfs/dbraw/zinc/07/19/01/563071901.db2.gz	JWDZGFHXXZOPNC-UHFFFAOYSA-N	0	1	431.721	4.038	1	30		IIEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cncc(CN2CCN(C)CC2)c1	ZINC000045245502	563126571	/nfs/dbraw/zinc/12/65/71/563126571.db2.gz	HNEPHSYDSCBQIV-UHFFFAOYSA-N	0	1	437.551	4.296	1	30		IIEFMN
N#Cc1c(=O)[nH]c2ccc(Cl)cc2c1NC1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000036126675	563091069	/nfs/dbraw/zinc/09/10/69/563091069.db2.gz	VWGMHCJKUIOSFN-UHFFFAOYSA-N	0	1	436.899	4.271	1	30		IIEFMN
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCN(C)CC1	ZINC000045229573	563125929	/nfs/dbraw/zinc/12/59/29/563125929.db2.gz	YZXGGGVPIGFRIF-UHFFFAOYSA-N	0	1	440.547	4.234	1	30		IIEFMN
CCCC1=C(O[C@]2(CCC)C(=O)c3ccccc3C(=O)C2=O)C(=O)c2ccccc2C1=O	ZINC000066065904	563156986	/nfs/dbraw/zinc/15/69/86/563156986.db2.gz	ZYYHKDCWWXNTTA-AREMUKBSSA-N	0	1	430.456	4.324	1	30		IIEFMN