smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc(C=NNc2cc(C)nc3ccc(OC)cc32)cc1	ZINC000033932530	202271589	/nfs/dbraw/zinc/27/15/89/202271589.db2.gz	FUPFVNYCHGJMOV-MTJSOVHGSA-N	0	1	349.390	3.784	1	30		EHEFMN
Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000101751939	204021232	/nfs/dbraw/zinc/02/12/32/204021232.db2.gz	DCVPBLBUZQFRBH-KEBDBYFISA-N	0	1	347.378	3.527	1	30		EHEFMN
CCCOC(=O)c1c(O)csc1Nc1ccc2ccccc2c1	ZINC000101701090	204020141	/nfs/dbraw/zinc/02/01/41/204020141.db2.gz	SLVHAAHGRGWMSF-UHFFFAOYSA-N	0	1	327.405	3.732	1	30		EHEFMN
C=CCN1CCc2c(Cl)c(O)c(O)cc2[C@H](c2ccc(O)cc2)C1	ZINC000027323515	201386995	/nfs/dbraw/zinc/38/69/95/201386995.db2.gz	VDHWYWSLUYRNGE-INIZCTEOSA-N	0	1	345.826	3.633	1	30		EHEFMN
CC(C)=CCOc1ccc([C@@H]2C(=O)N(O)C(=O)[C@@H]2CC(C)C)cc1	ZINC000103557563	560051628	/nfs/dbraw/zinc/05/16/28/560051628.db2.gz	ZZKUVVFNFOKVQE-SJORKVTESA-N	0	1	331.412	3.536	1	30	biogenic,in-vitro	EHEFMN
N#Cc1c(=O)[nH]c2c(c1-c1cccc([N+](=O)[O-])c1)CCc1ccccc1-2	ZINC000026666064	202146791	/nfs/dbraw/zinc/14/67/91/202146791.db2.gz	LGOJIGAHFVVYFS-UHFFFAOYSA-N	0	1	343.342	3.587	1	30		EHEFMN
CC1=C2c3ccc4[nH]nnc4c3C[C@@]2(Cc2ccccc2)CCC1=O	ZINC000034633843	202274199	/nfs/dbraw/zinc/27/41/99/202274199.db2.gz	IZXPVMNCUBQKMG-NRFANRHFSA-N	0	1	329.403	3.880	1	30		EHEFMN
N#Cc1c(N)nc(-c2ccccc2[O-])cc1[C@@H]([NH3+])CCc1ccccc1	ZINC000028356665	202170873	/nfs/dbraw/zinc/17/08/73/202170873.db2.gz	JDADGGBEZSMQPI-SFHVURJKSA-N	0	1	344.418	3.541	1	30		EHEFMN
COC1C(=O)C2=C(C(=O)C1=C(C)C)[C@H](O)C=C1C(C)(C)CCC[C@@]12C	ZINC000044386330	201103253	/nfs/dbraw/zinc/10/32/53/201103253.db2.gz	RUONQJYGQKYSSL-GTJPDFRWSA-N	0	1	344.451	3.509	1	30	in-vitro	EHEFMN
O=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1nc(-c2ccccc2)n[nH]1	ZINC000073169592	203258317	/nfs/dbraw/zinc/25/83/17/203258317.db2.gz	QZWAMYFURBAHNL-SOFGYWHQSA-N	0	1	341.352	3.743	1	30		EHEFMN
C=CC(C)(C)c1c(O)c2c(c3ccc(=O)oc31)OC(C)(C)CC2=O	ZINC000038782881	213225374	/nfs/dbraw/zinc/22/53/74/213225374.db2.gz	PSVNHBQNGNPKTQ-UHFFFAOYSA-N	0	1	328.364	3.706	1	30		EHEFMN
CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3O)ccc2O1	ZINC000014557848	201057886	/nfs/dbraw/zinc/05/78/86/201057886.db2.gz	YRSOJUCHXHTKQU-QPJJXVBHSA-N	0	1	338.359	3.884	1	30		EHEFMN
C=CCOC(=O)C1C(=C)N=C(C)C(C(=O)OCC=C)[C@H]1c1ccco1	ZINC000101862054	219168354	/nfs/dbraw/zinc/16/83/54/219168354.db2.gz	JWZLICQVNSESKC-XMGGNUPJSA-N	0	1	343.379	3.813	1	30		EHEFMN
COc1cc(CCC(O)=CC(=O)CCc2ccc(O)cc2)ccc1O	ZINC000103538485	291001994	/nfs/dbraw/zinc/00/19/94/291001994.db2.gz	DIMQRZQECALYQI-AQTBWJFISA-N	0	1	342.391	3.683	1	30	biogenic,in-vitro	EHEFMN
CC[C@@]12CCC(=O)C(Br)=C1c1ccc3n[nH]cc3c1C2=O	ZINC000034334664	202272267	/nfs/dbraw/zinc/27/22/67/202272267.db2.gz	JUJZUIOYNCJJLQ-MRXNPFEDSA-N	0	1	345.196	3.625	1	30		EHEFMN
CCC[C@@]12Cc3c(ccc4[nH]nnc43)C1=C(Br)C(=O)CC2	ZINC000034021411	202270954	/nfs/dbraw/zinc/27/09/54/202270954.db2.gz	OBIGGAXCEPLNOT-MRXNPFEDSA-N	0	1	346.228	3.769	1	30		EHEFMN
CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(O)C2=O)cc1	ZINC000013370357	560215252	/nfs/dbraw/zinc/21/52/52/560215252.db2.gz	OJSZXJGYUVZRNU-UHFFFAOYSA-N	0	1	329.396	3.589	1	30	biogenic,in-vitro	EHEFMN
Cc1nc2c([nH]1)C(=O)C(Nc1ccc(F)c(F)c1F)=C(Cl)C2=O	ZINC000027108761	202152243	/nfs/dbraw/zinc/15/22/43/202152243.db2.gz	ICNSUXACLYCISI-UFFVCSGVSA-N	0	1	341.676	3.570	1	30		EHEFMN
COc1cc(C=C2CCCC(C(=O)C(F)(F)F)C2=O)ccc1O	ZINC000038139187	202399223	/nfs/dbraw/zinc/39/92/23/202399223.db2.gz	WYTCRKPZOQZSII-YFHOEESVSA-N	0	1	328.286	3.912	3	30		EHEFMN
COc1ccc2nc(C)cc(NN=Cc3cccc([N+](=O)[O-])c3)c2c1	ZINC000045303116	202549292	/nfs/dbraw/zinc/54/92/92/202549292.db2.gz	GRIBQWLBBWMNOJ-YBFXNURJSA-N	0	1	336.351	3.906	1	30		EHEFMN
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]1CCC[C@H](CO)C1	ZINC000085544935	290997769	/nfs/dbraw/zinc/99/77/69/290997769.db2.gz	WPNZUBXFLHHGKQ-XATABDATSA-N	0	1	345.527	3.556	1	30	biogenic,in-vitro	EHEFMN
C=CCNCc1ccc(C(=O)NCCCCCCC)cc1[N+](=O)[O-]	ZINC000038140380	202398749	/nfs/dbraw/zinc/39/87/49/202398749.db2.gz	NFOSBVFQUMZALX-UHFFFAOYSA-N	0	1	333.432	3.571	3	30		EHEFMN
CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(O)c1O	ZINC000014762512	560225701	/nfs/dbraw/zinc/22/57/01/560225701.db2.gz	XHTOWVVXFDSBGH-XBXARRHUSA-N	0	1	340.375	3.914	1	30	biogenic,in-vitro	EHEFMN
CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)c(O)c3)c(O)cc2O1	ZINC000103221122	219271795	/nfs/dbraw/zinc/27/17/95/219271795.db2.gz	DBVYNXDREGTBRL-HWKANZROSA-N	0	1	338.359	3.884	1	30		EHEFMN
O[C@](C#CCN1CCCC1)(c1ccccc1)c1ccccc1Cl	ZINC000003588965	210059219	/nfs/dbraw/zinc/05/92/19/210059219.db2.gz	FUERHIFBDWTBRC-HXUWFJFHSA-N	0	1	325.839	3.675	1	30		EHEFMN
CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3n[nH]cc3c1C2=O	ZINC000034633839	581093328	/nfs/dbraw/zinc/09/33/28/581093328.db2.gz	QFWCWQVDLDGJME-MRXNPFEDSA-N	0	1	334.297	3.834	1	30		EHEFMN
CC[C@]12Cc3c(ccc4[nH]nnc43)C1=C(c1ccc(O)cc1)C(=O)CC2	ZINC000034633859	581093370	/nfs/dbraw/zinc/09/33/70/581093370.db2.gz	KLEGMOSYJXJPHV-NRFANRHFSA-N	0	1	345.402	3.890	1	30		EHEFMN
CC(=O)c1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1	ZINC000101623158	219146596	/nfs/dbraw/zinc/14/65/96/219146596.db2.gz	UENNKHCDCZPRTN-YBFXNURJSA-N	0	1	329.352	3.595	1	30		EHEFMN
COc1ccccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2	ZINC000073129774	216353628	/nfs/dbraw/zinc/35/36/28/216353628.db2.gz	AUNCWDRXUJUNNM-UHFFFAOYSA-N	0	1	326.421	3.839	1	30		EHEFMN
N=C(N=Cc1c(O)ccc2ccccc21)Nc1nc2ccccc2[nH]1	ZINC000098084556	219081410	/nfs/dbraw/zinc/08/14/10/219081410.db2.gz	RQFQHNDLQXHOEI-SRZZPIQSSA-N	0	1	329.363	3.887	1	30		EHEFMN
C=CCOC(=O)C1C(=C)N=C(C)C(C(=O)OCC=C)[C@@H]1c1ccco1	ZINC000019898695	212081047	/nfs/dbraw/zinc/08/10/47/212081047.db2.gz	JWZLICQVNSESKC-PQMNFKMDSA-N	0	1	343.379	3.813	1	30		EHEFMN
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@H](c3ccccc3)CC[C@]12C	ZINC000013471874	211562776	/nfs/dbraw/zinc/56/27/76/211562776.db2.gz	LITPZLWETRPMPT-FVVBISJBSA-N	0	1	344.499	3.666	1	30		EHEFMN
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(C#N)cc32)CC1	ZINC000022459431	212298746	/nfs/dbraw/zinc/29/87/46/212298746.db2.gz	PSBWDCHOGUBLQH-SFHVURJKSA-N	0	1	335.476	3.554	1	30		EHEFMN
N#Cc1cccc(-c2nc3sc(CN4CC=CCC4)cc3c(N)n2)c1	ZINC000118600776	221161112	/nfs/dbraw/zinc/16/11/12/221161112.db2.gz	BIXBUGXIDIEPGI-UHFFFAOYSA-N	0	1	347.447	3.574	1	30		EHEFMN
CC(C)C1=CC2=C[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)C2=C(O)C1=O	ZINC000049110616	571764518	/nfs/dbraw/zinc/76/45/18/571764518.db2.gz	CYJLXXSGOZGYMC-VOWSPCBNSA-N	0	1	328.408	3.642	1	30	endogenous,in-man	EHEFMN
O=C1C=C(Nc2ccc(Br)cc2)c2ccccc2/C1=N/O	ZINC000102979363	219245221	/nfs/dbraw/zinc/24/52/21/219245221.db2.gz	YZOQNZKPKFZJLV-MNDPQUGUSA-N	0	1	343.180	3.663	1	30		EHEFMN
COc1ccc(CN2C=Nc3ccc4nc(C#N)sc4c3C2)cc1	ZINC000040762473	213384722	/nfs/dbraw/zinc/38/47/22/213384722.db2.gz	HBJDVWFUHLJKCZ-UHFFFAOYSA-N	0	1	334.404	3.852	1	30		EHEFMN
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCCN4C5)[C@@H]3CC2)[C@H]1O	ZINC000031555048	560089557	/nfs/dbraw/zinc/08/95/57/560089557.db2.gz	MGAZMNWJFPAAIU-AFROGUPUSA-N	0	1	343.511	3.578	1	30	biogenic,in-vitro	EHEFMN
CCCCCCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1	ZINC000003649620	210072421	/nfs/dbraw/zinc/07/24/21/210072421.db2.gz	BOSSANJTYVSPCR-UHFFFAOYSA-N	0	1	325.416	3.888	1	30		EHEFMN
CC(=NNC(=N)N)c1sc(-c2ccc(C(C)(C)C)cc2)nc1C	ZINC000103245283	219274857	/nfs/dbraw/zinc/27/48/57/219274857.db2.gz	RSOFZSXCWSIXCK-SRZZPIQSSA-N	0	1	329.473	3.623	1	30		EHEFMN
CC(C=CC(=O)C1C(=O)CN(C)C1=O)=Cc1cccc2ccccc12	ZINC000100758071	219105509	/nfs/dbraw/zinc/10/55/09/219105509.db2.gz	DKQJSEXSHDZNOX-CYZWUHAYSA-N	0	1	333.387	3.653	1	30		EHEFMN
COc1cc([O-])c(C(=O)/C=C/c2ccccc2)cc1C[NH+]1CCCC1	ZINC000040836322	213391938	/nfs/dbraw/zinc/39/19/38/213391938.db2.gz	JXKOILZIXHUTSK-MDZDMXLPSA-N	0	1	337.419	3.893	1	30		EHEFMN
COc1cc(C=O)cc(/C=N/c2ccc(Br)cc2)c1O	ZINC000001661939	209777105	/nfs/dbraw/zinc/77/71/05/209777105.db2.gz	NREJEICTUDYQGR-CAOOACKPSA-N	0	1	334.169	3.726	1	30		EHEFMN
CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(C#N)cc32)CC1	ZINC000022459427	212297555	/nfs/dbraw/zinc/29/75/55/212297555.db2.gz	PSBWDCHOGUBLQH-GOSISDBHSA-N	0	1	335.476	3.554	1	30		EHEFMN
CN(C)c1ccc(-c2nc(NC3CCCCC3)[nH]c(=O)c2C#N)cc1	ZINC000003649581	210071964	/nfs/dbraw/zinc/07/19/64/210071964.db2.gz	OGNILYUSSGQJEA-UHFFFAOYSA-N	0	1	337.427	3.531	1	30		EHEFMN
C=CCOc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)c(O)c1	ZINC000073199188	216363521	/nfs/dbraw/zinc/36/35/21/216363521.db2.gz	RNFGCQKOWASNGZ-VMPITWQZSA-N	0	1	340.375	3.870	1	30		EHEFMN
CC(C=CC([O-])=C1C(=O)CN(C)C1=O)=Cc1ccc2ccccc2c1	ZINC000102201534	219190569	/nfs/dbraw/zinc/19/05/69/219190569.db2.gz	IMQXQIQKYTWDGO-APBFJCRLSA-N	0	1	333.387	3.653	1	30		EHEFMN
CC(C=CC(=O)C1C(=O)CN(C)C1=O)=Cc1ccc2ccccc2c1	ZINC000102201534	219190572	/nfs/dbraw/zinc/19/05/72/219190572.db2.gz	IMQXQIQKYTWDGO-APBFJCRLSA-N	0	1	333.387	3.653	1	30		EHEFMN
N#Cc1ccc(-c2nc3sc(CN4CC=CCC4)cc3c(N)n2)cc1	ZINC000118593464	221160698	/nfs/dbraw/zinc/16/06/98/221160698.db2.gz	NWQCURNMEYVHSM-UHFFFAOYSA-N	0	1	347.447	3.574	1	30		EHEFMN
CC1=C(CCC2=CC(=O)O[C@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O	ZINC000014619735	560223346	/nfs/dbraw/zinc/22/33/46/560223346.db2.gz	NMSOMIPQZUTEGY-ILZDJORESA-N	0	1	332.440	3.690	1	30	biogenic,in-vitro	EHEFMN
CCC(=O)c1c2ccc(NC(=O)Nc3ccccc3)cc2n(O)c1O	ZINC000103238390	219273732	/nfs/dbraw/zinc/27/37/32/219273732.db2.gz	TZCAECRSWQRYNG-NXVVXOECSA-N	0	1	339.351	3.746	1	30		EHEFMN
CC(C)=CCc1cc(C(=O)/C=C\c2ccc(O)c(O)c2)c(O)cc1O	ZINC000095909868	560059462	/nfs/dbraw/zinc/05/94/62/560059462.db2.gz	FEALTYYKRMRXTG-DAXSKMNVSA-N	0	1	340.375	3.914	1	30	biogenic,in-vitro	EHEFMN
COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O	ZINC000100077277	219090681	/nfs/dbraw/zinc/09/06/81/219090681.db2.gz	VTLCOGFYOXOPRS-VTOVKPRRSA-N	0	1	344.451	3.653	1	30	biogenic,in-vitro	EHEFMN
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccccc3)CC[C@]12C	ZINC000003946450	210093701	/nfs/dbraw/zinc/09/37/01/210093701.db2.gz	LITPZLWETRPMPT-RFJCEXLZSA-N	0	1	344.499	3.666	1	30		EHEFMN
CC=C1C(=O)c2c([O-])c3c(cc2C(=O)C1C)C(C)(C)C([O-])=C(C)C3=O	ZINC000101164599	219118212	/nfs/dbraw/zinc/11/82/12/219118212.db2.gz	CXDZOCPWVKOLAD-UHFFFAOYSA-N	0	1	340.375	3.804	1	30	in-vivo	EHEFMN
CC[C@@]12Cc3c(ccc4[nH]nnc43)C1=C(c1ccc(O)cc1)C(=O)CC2	ZINC000034633860	581093352	/nfs/dbraw/zinc/09/33/52/581093352.db2.gz	KLEGMOSYJXJPHV-OAQYLSRUSA-N	0	1	345.402	3.890	1	30		EHEFMN
N#Cc1c(=O)[nH]c(NC2CCCCCC2)nc1-c1ccc(F)cc1	ZINC000003649668	210072161	/nfs/dbraw/zinc/07/21/61/210072161.db2.gz	JSRGLKBFIHPCNU-UHFFFAOYSA-N	0	1	326.375	3.582	1	30		EHEFMN
CN(C)c1ccc(-c2nc(Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1	ZINC000003649561	210071308	/nfs/dbraw/zinc/07/13/08/210071308.db2.gz	PFBKBYFFDMBGFZ-UHFFFAOYSA-N	0	1	349.369	3.670	1	30		EHEFMN
CC(C)C1=CC2=C[C@@H]3OC(=O)[C@]4(CCCC(C)(C)[C@@H]34)C2=C(O)C1=O	ZINC000100774210	574418624	/nfs/dbraw/zinc/41/86/24/574418624.db2.gz	CYJLXXSGOZGYMC-WSXQUGQNSA-N	0	1	328.408	3.642	1	30	endogenous,in-man	EHEFMN
CCCCc1ccc(-c2nc(C)c(C(C)=NNC(=N)N)s2)cc1	ZINC000072187314	216068177	/nfs/dbraw/zinc/06/81/77/216068177.db2.gz	KNVYIYGEARCNOK-CIAFOILYSA-N	0	1	329.473	3.668	1	30		EHEFMN
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@H]4OCCN4C5)[C@@H]3CC2)[C@H]1O	ZINC000038321631	560086280	/nfs/dbraw/zinc/08/62/80/560086280.db2.gz	MGAZMNWJFPAAIU-XEDCZFAGSA-N	0	1	343.511	3.578	1	30	biogenic,in-vitro	EHEFMN
O=C1Nc2c(cc(Cl)cc2Cl)/C1=C1/Nc2ccccc2C1=O	ZINC000102637570	219216499	/nfs/dbraw/zinc/21/64/99/219216499.db2.gz	TXVMWIRUWBGJEB-OWBHPGMISA-N	0	1	331.158	3.965	1	30		EHEFMN
CCOc1ccc2c(c1)nc(C)cc2NN=Cc1cccc(OC)c1	ZINC000038889717	213230133	/nfs/dbraw/zinc/23/01/33/213230133.db2.gz	VGEVGTWKOGDMJH-FYJGNVAPSA-N	0	1	335.407	3.818	1	30		EHEFMN
COc1ccc2nc(C)cc(NN=Cc3ccccc3[N+](=O)[O-])c2c1	ZINC000038807218	213226974	/nfs/dbraw/zinc/22/69/74/213226974.db2.gz	ZIEIEUVQFPOJGJ-YBFXNURJSA-N	0	1	336.351	3.906	1	30		EHEFMN
O=[N+]([O-])c1cc(CN=Nc2cnc3ccccc3n2)ccc1Cl	ZINC000103258026	219278459	/nfs/dbraw/zinc/27/84/59/219278459.db2.gz	MDAZMIFSZGWJDE-QGMBQPNBSA-N	0	1	327.731	3.637	1	30		EHEFMN
CC(C)=CCc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2O)c1O	ZINC000095918996	290998934	/nfs/dbraw/zinc/99/89/34/290998934.db2.gz	NXBYIJSAISXPKJ-UITAMQMPSA-N	0	1	340.375	3.914	1	30	biogenic,in-vitro	EHEFMN
COc1ccc(C=CC(O)=CC(=O)c2ccccc2O)cc1OC	ZINC000103086234	219254033	/nfs/dbraw/zinc/25/40/33/219254033.db2.gz	MNGJUHWORXBOGF-YYKRUEADSA-N	0	1	326.348	3.747	1	30		EHEFMN
CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccccc1OC	ZINC000038889705	213229464	/nfs/dbraw/zinc/22/94/64/213229464.db2.gz	JWYOXJFXHKKWGB-FYJGNVAPSA-N	0	1	335.407	3.818	1	30		EHEFMN
CC(C)C1=CC2=C[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@@H]34)C2=C(O)C1=O	ZINC000085887726	574416862	/nfs/dbraw/zinc/41/68/62/574416862.db2.gz	CYJLXXSGOZGYMC-DUXSXAKTSA-N	0	1	328.408	3.642	1	30	endogenous,in-man	EHEFMN