smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCCN1CCN(CC(=O)[C@@](O)(c2ccccc2)C2CCC2)CC1	ZINC000022940353	212337644	/nfs/dbraw/zinc/33/76/44/212337644.db2.gz	XYJZEMYDBLYKMK-OAQYLSRUSA-N	0	1	342.483	2.437	1	30		EEEFMN
CC(C)(C)c1cc(I)c([O-])c(CNC(N)=[NH2+])c1	ZINC000027860098	202159848	/nfs/dbraw/zinc/15/98/48/202159848.db2.gz	RVOXYPROGRURTG-UHFFFAOYSA-N	0	1	347.200	2.068	1	30		EEEFMN
CO[C@@]1(C#C[C@](O)(c2ccccc2)c2ccncc2)CN2CCC1CC2	ZINC000028563976	212625112	/nfs/dbraw/zinc/62/51/12/212625112.db2.gz	NSEVJPOKAGLQCK-VXKWHMMOSA-N	0	1	348.446	2.432	1	30		EEEFMN
N#C[C@@]1(NC(=O)[C@@H](N)Cc2sccc2F)C[C@@H]1c1ccccc1	ZINC000040402912	213298741	/nfs/dbraw/zinc/29/87/41/213298741.db2.gz	UUKJIEBFYVGYRF-IFIJOSMWSA-N	0	1	329.400	2.323	1	30		EEEFMN
C=C1c2c(cc(O)c(OC)c2OC)C(=O)C2=C[C@@H](C)[C@@H](O)C(=O)C12	ZINC000069482142	560078448	/nfs/dbraw/zinc/07/84/48/560078448.db2.gz	KMJOSWUIOOZDTP-NXSYQRQQSA-N	0	1	330.336	2.368	1	30	biogenic,in-vitro	EEEFMN
COc1cc2c(cc1OC)[C@]13CCN(C)[C@]1(C=C(OC)C(=O)C3)CC2	ZINC000095914935	560055333	/nfs/dbraw/zinc/05/53/33/560055333.db2.gz	XWTJDHWJXSZTLM-UXHICEINSA-N	0	1	343.423	2.465	1	30	biogenic,in-vitro	EEEFMN
Cc1ccccc1-n1c(CSC(N)=NN)nc2ccccc2c1=O	ZINC000002000879	201358920	/nfs/dbraw/zinc/35/89/20/201358920.db2.gz	WDDXKIXOGHVZPC-UHFFFAOYSA-N	0	1	339.424	2.116	1	30		EEEFMN
C=C[C@H](CCc1ccc(C(=O)OCC)cc1)c1c(N)nc(N)[nH]c1=O	ZINC000001662804	209777218	/nfs/dbraw/zinc/77/72/18/209777218.db2.gz	FGBZUJXPLVUXJQ-GFCCVEGCSA-N	0	1	342.399	2.013	1	30		EEEFMN
CCCCCCCCCCCC(=O)NCCC[N+](N)(N)CC(=O)[O-]	ZINC000087528576	717137310	/nfs/dbraw/zinc/13/73/10/717137310.db2.gz	AWLNSWJVBZROPZ-UHFFFAOYSA-O	0	1	345.508	2.062	1	30	in-vitro	EEEFMN
COc1ccccc1C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O	ZINC000005006071	210358725	/nfs/dbraw/zinc/35/87/25/210358725.db2.gz	JZGWNEGPTUVELP-NGWPFTMJSA-N	0	1	329.381	2.452	3	30		EEEFMN
O=C(/C=C/c1ccc2c(c1)CN(CCc1cnn3ccccc13)C2)NO	ZINC000072176496	216064960	/nfs/dbraw/zinc/06/49/60/216064960.db2.gz	KMTIRMHMRODSJK-FNORWQNLSA-N	0	1	348.406	2.411	1	30		EEEFMN
C=CCCN1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1	ZINC000022940350	212337268	/nfs/dbraw/zinc/33/72/68/212337268.db2.gz	XYJZEMYDBLYKMK-NRFANRHFSA-N	0	1	342.483	2.437	1	30		EEEFMN
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1C(F)(F)F	ZINC000103242319	219274354	/nfs/dbraw/zinc/27/43/54/219274354.db2.gz	GGXMRDYJBWYCMY-GVXVVHGQSA-N	0	1	329.297	2.038	1	30		EEEFMN
C[C@@]12CC[C@H]3[C@@H]1C=C1C(=O)c4cc(O)ccc4C(=O)[C@]1(O2)[C@@]3(C)C=O	ZINC000005839739	560203415	/nfs/dbraw/zinc/20/34/15/560203415.db2.gz	NMLFNFAGOHGLMD-YJKZWKBDSA-N	0	1	338.359	2.470	1	30	biogenic,in-vitro	EEEFMN
N#Cc1cccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)c1	ZINC000012474367	211390320	/nfs/dbraw/zinc/39/03/20/211390320.db2.gz	LRYGOSLHXMDDBW-HXUWFJFHSA-N	0	1	349.434	2.326	3	30		EEEFMN
C#CC(=O)Nc1ccc2c(c1)C(=Cc1[nH]c(CC)nc1C)C(=O)N2C	ZINC000072139710	216026062	/nfs/dbraw/zinc/02/60/62/216026062.db2.gz	UBEWSNYQULDEAG-UVTDQMKNSA-N	0	1	334.379	2.369	1	30		EEEFMN
COc1ccc(C=NN2C(=S)N=NC2c2[nH]nc3c2CCC3)cc1	ZINC000015987677	211873749	/nfs/dbraw/zinc/87/37/49/211873749.db2.gz	UIVRHCVKOOLZCY-MFOYZWKCSA-N	0	1	340.412	2.336	1	30		EEEFMN
C=CCN1CCN(c2ccc([C@@H]3CC(C(=O)OCC)=NO3)cc2)CC1	ZINC000040917464	213399952	/nfs/dbraw/zinc/39/99/52/213399952.db2.gz	RHXISXRGOQBKAI-SFHVURJKSA-N	0	1	343.427	2.375	1	30		EEEFMN
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccccc2)n1	ZINC000103248363	219275702	/nfs/dbraw/zinc/27/57/02/219275702.db2.gz	FXZKDUJFTODIHQ-QEJZJMRPSA-N	0	1	344.415	2.142	1	30		EEEFMN
COC1=C[C@@]23CC[N@@H+](C)[C@@H](Cc4cc5c(cc42)OCO5)[C@@H]3CC1=O	ZINC000014587535	560222533	/nfs/dbraw/zinc/22/25/33/560222533.db2.gz	CQOIKQRNRZTGLJ-NJSLBKSFSA-N	0	1	327.380	2.033	1	30	biogenic,in-vitro	EEEFMN
CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2	ZINC000028563568	212625032	/nfs/dbraw/zinc/62/50/32/212625032.db2.gz	ZGBSEJYQXDWFRF-FGZHOGPDSA-N	0	1	348.446	2.432	1	30		EEEFMN
C=C[C@@]1(O)C[N@@H+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000004097379	210119186	/nfs/dbraw/zinc/11/91/86/210119186.db2.gz	BSRUJCFCZKMFMB-ZNYHDOEXSA-N	0	1	340.423	2.288	1	30	endogenous,in-man	EEEFMN
C=C[C@]1(O)C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000022061177	212274046	/nfs/dbraw/zinc/27/40/46/212274046.db2.gz	BSRUJCFCZKMFMB-YFMMTPMMSA-N	0	1	340.423	2.288	1	30		EEEFMN
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1	ZINC000103241551	219274703	/nfs/dbraw/zinc/27/47/03/219274703.db2.gz	MEPRZPLBMXAVKQ-AVGNSLFASA-N	0	1	329.297	2.038	1	30		EEEFMN
N#C[C@@]1(NC(=O)[C@H](N)Cc2sccc2F)C[C@@H]1c1ccccc1	ZINC000040402909	213298445	/nfs/dbraw/zinc/29/84/45/213298445.db2.gz	UUKJIEBFYVGYRF-MRRJBJDNSA-N	0	1	329.400	2.323	1	30		EEEFMN
C=CCN1CCN(c2ccc([C@H]3CC(C(=O)OCC)=NO3)cc2)CC1	ZINC000040917466	213399579	/nfs/dbraw/zinc/39/95/79/213399579.db2.gz	RHXISXRGOQBKAI-GOSISDBHSA-N	0	1	343.427	2.375	1	30		EEEFMN
COc1cc2c(cc1OCCO)Cc1c-2n[nH]c1-c1ccc(C#N)nc1	ZINC000028951600	202179501	/nfs/dbraw/zinc/17/95/01/202179501.db2.gz	GLRHTPRKKRRYPC-UHFFFAOYSA-N	0	1	348.362	2.294	1	30		EEEFMN
N#Cc1c(=N)n(-c2ccccc2)c(=O)n2c1[C@H](N1CCCC1)CCCC2	ZINC000053295978	214174808	/nfs/dbraw/zinc/17/48/08/214174808.db2.gz	ADVWRHQQTDKLMY-QGZVFWFLSA-N	0	1	349.438	2.311	1	30		EEEFMN
COc1ccc(C=NN2C(=S)N=NC2c2cc(C)n[nH]2)cc1OC	ZINC000015987768	211873988	/nfs/dbraw/zinc/87/39/88/211873988.db2.gz	DEWWGIUNKWRKEG-PXNMLYILSA-N	0	1	344.400	2.165	1	30		EEEFMN
CO[C@]1(C#C[C@@](O)(c2ccccc2)c2ccccn2)CN2CCC1CC2	ZINC000028563813	212624959	/nfs/dbraw/zinc/62/49/59/212624959.db2.gz	LLHFDYRCKMNGML-FGZHOGPDSA-N	0	1	348.446	2.432	1	30		EEEFMN
CC(C)C1C(=O)C(=O)C2=CC3C(CO)C(=O)C(=O)C[C@@]3(C)CC[C@@]21C	ZINC000169309053	527625757	/nfs/dbraw/zinc/62/57/57/527625757.db2.gz	KHEZYAOQSJJFOU-XMCHAPAWSA-N	0	1	346.423	2.393	1	30		EEEFMN
Cc1cc(-c2n[nH]c(=S)n2N=Cc2cccc([N+](=O)[O-])c2)n[nH]1	ZINC000013142219	211530108	/nfs/dbraw/zinc/53/01/08/211530108.db2.gz	ACOMVPZJUCMYRR-AUWJEWJLSA-N	0	1	329.345	2.430	1	30		EEEFMN
CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc([N+](=O)[O-])cc1	ZINC000103278247	219281150	/nfs/dbraw/zinc/28/11/50/219281150.db2.gz	YFCKEKBCMNTKDR-UHFFFAOYSA-N	0	1	327.296	2.307	1	30		EEEFMN