smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCNC(=S)N/N=C/c1ccc([O-])c(I)c1	ZINC000409373410	447683435	/nfs/dbraw/zinc/68/34/35/447683435.db2.gz	RTGBOWFRTMSFSI-AWNIVKPZSA-N	-1	3	349.197	1.815	40	30		EDEBHM
O=C(COc1ccc(C=N[O-])cc1Br)N1CCOCC1	ZINC000409381530	447683875	/nfs/dbraw/zinc/68/38/75/447683875.db2.gz	HRSOGUBMJPJNRC-UHFFFAOYSA-N	-1	3	343.177	1.495	40	30		EDEBHM
C=CCNC(=O)[C@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000408601250	250306589	/nfs/dbraw/zinc/30/65/89/250306589.db2.gz	AOYWRNBRDQSDNR-VIFPVBQESA-N	-1	3	332.809	1.318	40	30		EDEBHM
N[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N\[O-])[C@@H]1O	ZINC000008665755	441097453	/nfs/dbraw/zinc/09/74/53/441097453.db2.gz	WPZDPSRIOXTUPX-FGWYAYKLSA-N	-1	3	331.397	1.028	40	30		EDEBHM
CSC1C(C(=O)C2CC2)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716373	441308895	/nfs/dbraw/zinc/30/88/95/441308895.db2.gz	DABDRNOXDBZKGC-QLJPJBMISA-N	-1	3	339.413	1.447	40	30		EDEBHM
C[C@@H]1CC(=O)C2=C(C1)[C@@H]1O[C@@H]1[C@]1(O)C2=C([O-])c2cccc(O)c2[C@H]1O	ZINC000253388161	278436636	/nfs/dbraw/zinc/43/66/36/278436636.db2.gz	KALVKBCVJGXOKE-GPFIERFBSA-N	-1	3	342.347	1.046	40	30	biogenic,in-vitro	EDEBHM
COc1ccc([C@H]2C[C@@]3(O)[N-]C(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1	ZINC000004546851	295250504	/nfs/dbraw/zinc/25/05/04/295250504.db2.gz	UOJQEHSZVBJXEH-XWGGXCHLSA-N	-1	3	336.351	1.181	40	30		EDEBHM
COc1ccc([C@@H]2[C@H](C)[C@]3(O)C[C@@](C#N)(C(=O)[N-]3)C2(C#N)C#N)cc1	ZINC000000128211	440800435	/nfs/dbraw/zinc/80/04/35/440800435.db2.gz	LSFCELFCWAUWCH-HZKQVJRISA-N	-1	3	336.351	1.181	40	30		EDEBHM
O=C1CN(/N=C/c2cc3c(cc2Br)OCO3)C(=O)[N-]1	ZINC000008217243	441086207	/nfs/dbraw/zinc/08/62/07/441086207.db2.gz	QAYPTHCIAKIZRV-QLKAYGNNSA-N	-1	3	326.106	1.064	40	30		EDEBHM
CCc1ccc([C@H](C2C(=O)NC([S-])NC2=O)n2cccn2)cc1	ZINC000223812656	485807192	/nfs/dbraw/zinc/80/71/92/485807192.db2.gz	YOZSKMIEDGJGCQ-CZUORRHYSA-N	-1	3	330.413	1.737	40	30		EDEBHM
CCc1ccc([C@@H](C2C(=O)NC([S-])NC2=O)n2cccn2)cc1	ZINC000223812627	485806660	/nfs/dbraw/zinc/80/66/60/485806660.db2.gz	YOZSKMIEDGJGCQ-BBRMVZONSA-N	-1	3	330.413	1.737	40	30		EDEBHM
CCOC(=O)C(=N[N-]c1cc2c(cc1[N+](=O)[O-])OCCO2)C(C)=O	ZINC000102949387	219243484	/nfs/dbraw/zinc/24/34/84/219243484.db2.gz	WLJBOERXDYRBBX-DTQAZKPQSA-N	-1	3	337.288	1.286	40	30		EDEBHM
CCOC(=O)[C@@H]1CCCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)C1	ZINC000014163090	441176697	/nfs/dbraw/zinc/17/66/97/441176697.db2.gz	LFRNRIQXKKCVQD-CHWSQXEVSA-N	-1	3	332.404	1.200	40	30		EDEBHM
N#Cc1cc2c(nc1SCc1cc(=O)[n-]c(=O)[nH]1)CCCCC2	ZINC000016383623	441222032	/nfs/dbraw/zinc/22/20/32/441222032.db2.gz	WWGAMVMTANRHSX-UHFFFAOYSA-N	-1	3	328.397	1.891	40	30		EDEBHM
CCc1ccc([C@H](C2C(=O)NC([S-])NC2=O)n2cccn2)cc1	ZINC000223812636	485807138	/nfs/dbraw/zinc/80/71/38/485807138.db2.gz	YOZSKMIEDGJGCQ-CJNGLKHVSA-N	-1	3	330.413	1.737	40	30		EDEBHM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccncc2)C1=O	ZINC000408528942	250303195	/nfs/dbraw/zinc/30/31/95/250303195.db2.gz	XXPQMTWVOBQNIL-GFCCVEGCSA-N	-1	3	338.323	1.692	40	30		EDEBHM
CSC1C(C(=O)C(C)C)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716410	441308718	/nfs/dbraw/zinc/30/87/18/441308718.db2.gz	XZMNIOKWQYZRGA-HWPZZCPQSA-N	-1	3	341.429	1.693	40	30		EDEBHM
CCNC(=S)N/N=C/c1cc(OC)c([O-])cc1Br	ZINC000409371639	447683304	/nfs/dbraw/zinc/68/33/04/447683304.db2.gz	FSFVGYTWFQCCHN-MKMNVTDBSA-N	-1	3	332.223	1.981	40	30		EDEBHM
COc1ccc(NC(=N)Nc2nc(C)c(CC#N)c(=O)[n-]2)c(OC)c1	ZINC000020503610	212141443	/nfs/dbraw/zinc/14/14/43/212141443.db2.gz	JYBCEFRWPQANDN-UHFFFAOYSA-N	-1	3	342.359	1.220	40	30		EDEBHM
CCOC(=O)[C@@H]1CCCN(C2=NC3(CCCCC3)C(C#N)=C([O-])N2)C1	ZINC000014163054	441174885	/nfs/dbraw/zinc/17/48/85/441174885.db2.gz	DVOYRKNCWZOGAV-ZIAGYGMSSA-N	-1	3	346.431	1.590	40	30		EDEBHM
C#CCOc1ccc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC	ZINC000027369828	441401333	/nfs/dbraw/zinc/40/13/33/441401333.db2.gz	RFBHYLYTFDTRBW-NTEUORMPSA-N	-1	3	330.365	1.814	40	30		EDEBHM
CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(C)cc2)n1	ZINC000020503064	520904512	/nfs/dbraw/zinc/90/45/12/520904512.db2.gz	NSCLTERDFKSZIW-UHFFFAOYSA-N	-1	3	329.360	1.242	40	30		EDEBHM
C=CCNC(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000408601247	250306221	/nfs/dbraw/zinc/30/62/21/250306221.db2.gz	AOYWRNBRDQSDNR-SECBINFHSA-N	-1	3	332.809	1.318	40	30		EDEBHM
N=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)NC(F)(F)F	ZINC000071607013	534972807	/nfs/dbraw/zinc/97/28/07/534972807.db2.gz	DTNMSERLJIPILQ-UHFFFAOYSA-N	-1	3	335.229	1.818	40	30		EDEBHM
N[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N/[O-])[C@@H]1O	ZINC000104315570	204104179	/nfs/dbraw/zinc/10/41/79/204104179.db2.gz	WPZDPSRIOXTUPX-UWWGVUOFSA-N	-1	3	331.397	1.028	40	30		EDEBHM
C[C@@H]1CC(=O)C2=C(C1)[C@@H]1O[C@@H]1[C@]1(O)C2=C([O-])c2cccc(O)c2[C@@H]1O	ZINC000104646480	278436688	/nfs/dbraw/zinc/43/66/88/278436688.db2.gz	KALVKBCVJGXOKE-SBVAPELISA-N	-1	3	342.347	1.046	40	30	biogenic,in-vitro	EDEBHM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccncc3)C2=O)c1	ZINC000408528142	250303111	/nfs/dbraw/zinc/30/31/11/250303111.db2.gz	SAPLPVVQLFELCI-CQSZACIVSA-N	-1	3	338.323	1.692	40	30		EDEBHM
CCOc1ccc(NC(=N)Nc2nc(C)c(CC#N)c(=O)[n-]2)cc1	ZINC000020503585	212141433	/nfs/dbraw/zinc/14/14/33/212141433.db2.gz	GGNYHUXVVNAXJF-UHFFFAOYSA-N	-1	3	326.360	1.601	40	30		EDEBHM
COC(=O)C(CC=O)=C([O-])C(=O)Nc1cccc(C(F)(F)F)c1	ZINC000006384970	440989446	/nfs/dbraw/zinc/98/94/46/440989446.db2.gz	NUJKHJFBLNWMAZ-SNVBAGLBSA-N	-1	3	331.246	1.591	40	30		EDEBHM
C/C(=N\[O-])c1ccc2c(c1)OCCOCCOCCOCCO2	ZINC000005638763	440963410	/nfs/dbraw/zinc/96/34/10/440963410.db2.gz	LMAXFXUQDMQENR-GHRIWEEISA-N	-1	3	325.361	1.706	40	30		EDEBHM
COc1ccc(C)cc1NC(=N)Nc1nc(C)c(CC#N)c(=O)[n-]1	ZINC000020555617	212146661	/nfs/dbraw/zinc/14/66/61/212146661.db2.gz	URRUAMWCENQCRL-UHFFFAOYSA-N	-1	3	326.360	1.520	40	30		EDEBHM
CCOC(=O)[C@H]1CCCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)C1	ZINC000014163101	441176402	/nfs/dbraw/zinc/17/64/02/441176402.db2.gz	LFRNRIQXKKCVQD-STQMWFEESA-N	-1	3	332.404	1.200	40	30		EDEBHM
CC(=CC([O-])(C(F)(F)Cl)C(F)(F)Cl)NNC(N)=S	ZINC000016958523	441234400	/nfs/dbraw/zinc/23/44/00/441234400.db2.gz	OOEPYHPMFVSMOJ-CRKCGEKBSA-N	-1	3	330.134	1.980	40	30		EDEBHM
COc1ccc(OC)c(NC(=N)Nc2nc(C)c(CC#N)c(=O)[n-]2)c1	ZINC000020555614	212146811	/nfs/dbraw/zinc/14/68/11/212146811.db2.gz	DJFHXSNLTZJSBI-UHFFFAOYSA-N	-1	3	342.359	1.220	40	30		EDEBHM
CCOC(=O)[C@@H]1CCCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)C1	ZINC000014163097	441176270	/nfs/dbraw/zinc/17/62/70/441176270.db2.gz	LFRNRIQXKKCVQD-OLZOCXBDSA-N	-1	3	332.404	1.200	40	30		EDEBHM
C[C@@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@@]3(O)[C@H](O)CC2C1	ZINC000031159138	441514541	/nfs/dbraw/zinc/51/45/41/441514541.db2.gz	PKPHZFVECLENRP-PGPKQTFESA-N	-1	3	344.363	1.029	40	30	biogenic,in-vitro	EDEBHM
CCOC(=O)[C@H]1CCCN(C2=NC3(CCCCC3)C(C#N)=C([O-])N2)C1	ZINC000014163065	441176518	/nfs/dbraw/zinc/17/65/18/441176518.db2.gz	DVOYRKNCWZOGAV-KBPBESRZSA-N	-1	3	346.431	1.590	40	30		EDEBHM
COc1ccc(Cl)cc1NC(=N)Nc1nc(C)c(CC#N)c(=O)[n-]1	ZINC000020555620	212146754	/nfs/dbraw/zinc/14/67/54/212146754.db2.gz	VXAUMZAUVONNGN-UHFFFAOYSA-N	-1	3	346.778	1.865	40	30		EDEBHM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccncc3)C2=O)cc1	ZINC000408528824	250303440	/nfs/dbraw/zinc/30/34/40/250303440.db2.gz	WVKDCNKJQAWFTG-AWEZNQCLSA-N	-1	3	338.323	1.692	40	30		EDEBHM
CSC1C(C(=O)C(C)C)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716409	441309253	/nfs/dbraw/zinc/30/92/53/441309253.db2.gz	XZMNIOKWQYZRGA-QLJPJBMISA-N	-1	3	341.429	1.693	40	30		EDEBHM
Cc1ccc(S(=O)(=O)OC[C@H]2CCCN(CC(=O)[O-])C2)cc1	ZINC000079390440	217217809	/nfs/dbraw/zinc/21/78/09/217217809.db2.gz	LACXHIHTBMVEHI-ZDUSSCGKSA-N	-1	3	327.402	1.497	40	30		EDEBHM
CSC1C(C(=O)C2CC2)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1	ZINC000062716372	441309054	/nfs/dbraw/zinc/30/90/54/441309054.db2.gz	DABDRNOXDBZKGC-QFYYESIMSA-N	-1	3	339.413	1.447	40	30		EDEBHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C\c2ccc3c(c2)OCO3)cc1	ZINC000031623581	441533030	/nfs/dbraw/zinc/53/30/30/441533030.db2.gz	FLTROOVWBOUPBM-NVNXTCNLSA-N	-1	3	349.324	1.636	40	30		EDEBHM
C[C@@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@@]3(O)[C@H](O)CC2C1	ZINC000031159134	441514925	/nfs/dbraw/zinc/51/49/25/441514925.db2.gz	PKPHZFVECLENRP-WLQVCLPESA-N	-1	3	344.363	1.029	40	30	biogenic,in-vitro	EDEBHM
O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccncc1	ZINC000408528848	250303017	/nfs/dbraw/zinc/30/30/17/250303017.db2.gz	XAPPSZRZQHVRJR-NSHDSACASA-N	-1	3	326.287	1.822	40	30		EDEBHM
CSC1C(C(=O)C(C)C)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1	ZINC000062716407	257691024	/nfs/dbraw/zinc/69/10/24/257691024.db2.gz	XZMNIOKWQYZRGA-MGPLVRAMSA-N	-1	3	341.429	1.693	40	30		EDEBHM
Cc1ncc(CO)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1[O-]	ZINC000013382234	441157572	/nfs/dbraw/zinc/15/75/72/441157572.db2.gz	IYPZVEKTEMKQPU-OMCISZLKSA-N	-1	3	347.287	1.850	40	30		EDEBHM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1[O-]	ZINC000409343298	447683596	/nfs/dbraw/zinc/68/35/96/447683596.db2.gz	DXFUFFFDUJSOLP-UHFFFAOYSA-N	-1	3	341.323	1.707	40	30		EDEBHM
C[C@@H]1CC(=O)C2=C(C1)[C@@H]1O[C@@H]1[C@]1(O)C2=C([O-])c2cccc(O)c2[C@@H]1O	ZINC000013889040	278436626	/nfs/dbraw/zinc/43/66/26/278436626.db2.gz	KALVKBCVJGXOKE-FJXQMNAYSA-N	-1	3	342.347	1.046	40	30	biogenic,in-vitro	EDEBHM
C=CCn1c(=O)c(C(=O)[N-]C(=O)OCC)cn(C2CCCCC2)c1=O	ZINC000001625036	440848192	/nfs/dbraw/zinc/84/81/92/440848192.db2.gz	BNLCKZWCWKQORR-UHFFFAOYSA-N	-1	3	349.387	1.588	40	30		EDEBHM
COc1ccc([C@H]2C[C@@]3(O)[N-]C(=O)[C@](C#N)([C@@H]3C)C2(C#N)C#N)cc1	ZINC000001822964	295250565	/nfs/dbraw/zinc/25/05/65/295250565.db2.gz	UOJQEHSZVBJXEH-GITXURBOSA-N	-1	3	336.351	1.181	40	30		EDEBHM
C=CCNC(=O)[C@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000107586549	441420833	/nfs/dbraw/zinc/42/08/33/441420833.db2.gz	SAGMBAXJVHMIHU-QMMMGPOBSA-N	-1	3	337.228	1.962	40	30		EDEBHM
CCOC(=O)[C@H]1CCCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)C1	ZINC000014163094	441176465	/nfs/dbraw/zinc/17/64/65/441176465.db2.gz	LFRNRIQXKKCVQD-QWHCGFSZSA-N	-1	3	332.404	1.200	40	30		EDEBHM
COc1ccc([C@H]2[C@H](C)[C@]3(O)C[C@@](C#N)(C(=O)[N-]3)C2(C#N)C#N)cc1	ZINC000001087501	440838855	/nfs/dbraw/zinc/83/88/55/440838855.db2.gz	LSFCELFCWAUWCH-KHXXDLOKSA-N	-1	3	336.351	1.181	40	30		EDEBHM
CCOC(=O)[C@H]1CCCN(C2=NC3(CCCCC3)C(C#N)=C([O-])N2)C1	ZINC000014163058	441175571	/nfs/dbraw/zinc/17/55/71/441175571.db2.gz	DVOYRKNCWZOGAV-UONOGXRCSA-N	-1	3	346.431	1.590	40	30		EDEBHM
CCOC(=O)C(=N[N-]c1ccc2c(c1)OCO2)C(=O)C(F)(F)F	ZINC000003069812	440888546	/nfs/dbraw/zinc/88/85/46/440888546.db2.gz	QHKNTSZAGRDMCX-VCHYOVAHSA-N	-1	3	332.234	1.878	40	30		EDEBHM
N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N/[O-])[C@@H]1O	ZINC000104315567	219372565	/nfs/dbraw/zinc/37/25/65/219372565.db2.gz	WPZDPSRIOXTUPX-XHDJLHPDSA-N	-1	3	331.397	1.028	40	30		EDEBHM
O=C1N=c2c(cc(Cl)cc2Cl)=C1N/N=C/c1ccccc1[O-]	ZINC000006513740	440996418	/nfs/dbraw/zinc/99/64/18/440996418.db2.gz	DZQYOAFZPRHYMC-CNHKJKLMSA-N	-1	3	334.162	1.591	40	30		EDEBHM
COc1ccc2c(c1)/C(=N\[N-]S(=O)(=O)Cc1ccccc1)C(=O)N2	ZINC000005527372	440958255	/nfs/dbraw/zinc/95/82/55/440958255.db2.gz	YSNONFLRCCTOBW-UHFFFAOYSA-N	-1	3	345.380	1.471	40	30		EDEBHM
O=C1[N-]C(=O)C(=CNC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1	ZINC000006616001	441001625	/nfs/dbraw/zinc/00/16/25/441001625.db2.gz	IESRJPFDTKAYIT-UHFFFAOYSA-N	-1	3	349.350	1.817	40	30		EDEBHM
CC(=CC([O-])(C(F)(F)Cl)C(F)(F)Cl)NNC(N)=S	ZINC000005941376	440973714	/nfs/dbraw/zinc/97/37/14/440973714.db2.gz	OOEPYHPMFVSMOJ-CQPUUCJISA-N	-1	3	330.134	1.980	40	30		EDEBHM