smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCNc1nn[n-]n1	1577942	1423228124	/nfs/dbraw/zinc/22/81/24/1423228124.db2.gz	VHXONGYTQILYGR-UHFFFAOYSA-N	-1	1	183.259	1.582	40	30		ADEBMM
CC(N=Nc1nnn[n-]1)C(C)(C)C	5382177	1423322341	/nfs/dbraw/zinc/32/23/41/1423322341.db2.gz	JGZOEPSSKRVIEO-VMPITWQZSA-N	-1	1	182.231	1.034	40	30		ADEBMM
CC([O-])=CC(=O)C(F)(F)F	100294109	571899824	/nfs/dbraw/zinc/89/98/24/571899824.db2.gz	GEGQNWRDBRXWDX-NSCUHMNNSA-N	-1	1	154.087	1.580	40	30		ADEBMM
O=C1C=C([O-])C(=O)c2ccccc21	100034686	582535386	/nfs/dbraw/zinc/53/53/86/582535386.db2.gz	WVCHIGAIXREVNS-UHFFFAOYSA-N	-1	1	174.155	1.351	40	30	in-vivo	ADEBMM
CCC1=C([O-])C(=O)C(C)(C)C1=O	5478808	343003488	/nfs/dbraw/zinc/00/34/88/343003488.db2.gz	RKEPXEBBVWJMQV-UHFFFAOYSA-N	-1	1	168.192	1.387	40	30		ADEBMM
CCc1cc(C)c(C#N)c(=O)[n-]1	39116139	343201411	/nfs/dbraw/zinc/20/14/11/343201411.db2.gz	GBJJCHNGYXMIRH-UHFFFAOYSA-N	-1	1	162.192	1.117	40	30	in-vitro	ADEBMM
O=C1C=C([O-])/C(=N\O)c2ccccc21	104119959	343728953	/nfs/dbraw/zinc/72/89/53/343728953.db2.gz	RRFAVKCKYFRQRH-KHPPLWFESA-N	-1	1	189.170	1.503	40	30		ADEBMM
C#CCOc1ccccc1C=N[O-]	254495426	166029113	/nfs/dbraw/zinc/02/91/13/166029113.db2.gz	VMONQQVWIPRJJI-UHFFFAOYSA-N	-1	1	175.187	1.507	40	30		ADEBMM
C/C(=N/N)c1ccc(Cl)cc1[O-]	104220505	166051433	/nfs/dbraw/zinc/05/14/33/166051433.db2.gz	IRWRNJUYGPEDPK-WZUFQYTHSA-N	-1	1	184.626	1.728	40	30		ADEBMM
C/C(=N\N)c1ccc(Cl)cc1[O-]	16939502	166053532	/nfs/dbraw/zinc/05/35/32/166053532.db2.gz	IRWRNJUYGPEDPK-VZUCSPMQSA-N	-1	1	184.626	1.728	40	30		ADEBMM
C/C(=N/[O-])c1ccc(O)c(O)c1O	14774654	166054016	/nfs/dbraw/zinc/05/40/16/166054016.db2.gz	VLZKDVJRBGSERK-WTKPLQERSA-N	-1	1	183.163	1.002	40	30		ADEBMM
C/C(=N\[O-])c1ccc(O)c(O)c1O	104039981	166054667	/nfs/dbraw/zinc/05/46/67/166054667.db2.gz	VLZKDVJRBGSERK-RUDMXATFSA-N	-1	1	183.163	1.002	40	30		ADEBMM
C/C(=N\[O-])c1cscn1	16137242	166056712	/nfs/dbraw/zinc/05/67/12/166056712.db2.gz	YFQLOVCNGQOSHY-QPJJXVBHSA-N	-1	1	142.183	1.341	40	30		ADEBMM
C=CCSC(=S)[N-]C	5412955	166198400	/nfs/dbraw/zinc/19/84/00/166198400.db2.gz	JWQBQSJNKACNBK-UHFFFAOYSA-N	-1	1	147.268	1.410	40	30		ADEBMM
C=CCc1cccc(/C=N/[O-])c1O	3165425	166208327	/nfs/dbraw/zinc/20/83/27/166208327.db2.gz	QBVFRHXIPIGPQS-YRNVUSSQSA-N	-1	1	177.203	1.929	40	30		ADEBMM
CC(=N[O-])c1ccco1	242648594	166229944	/nfs/dbraw/zinc/22/99/44/166229944.db2.gz	RCUXWEHXMOUJCX-UHFFFAOYSA-N	-1	1	125.127	1.478	40	30		ADEBMM
CC(=O)/C(=N/[O-])Nc1ccc(C)cc1	5363089	166230020	/nfs/dbraw/zinc/23/00/20/166230020.db2.gz	ISFGTSPPVIQCHO-UHFFFAOYSA-N	-1	1	192.218	1.784	40	30		ADEBMM
CC(=N[O-])c1ccc(O)cc1O	254622794	166231690	/nfs/dbraw/zinc/23/16/90/166231690.db2.gz	FQPRUMXSHZSJGM-UHFFFAOYSA-N	-1	1	167.164	1.296	40	30		ADEBMM
CC(=O)C1=C([O-])CC(C)(C)CC1=O	15440449	166237059	/nfs/dbraw/zinc/23/70/59/166237059.db2.gz	DIJDAMFZOHSRID-UHFFFAOYSA-N	-1	1	182.219	1.777	40	30		ADEBMM
CC(=O)c1cc([O-])cc(N)c1C#N	157994	166319137	/nfs/dbraw/zinc/31/91/37/166319137.db2.gz	PBQZFGHPXIXUAH-UHFFFAOYSA-N	-1	1	176.175	1.049	40	30		ADEBMM
CC(C)(C)c1[n-]c(=O)ccc1C#N	96510625	166380660	/nfs/dbraw/zinc/38/06/60/166380660.db2.gz	WSVNBDUGAHNJKE-UHFFFAOYSA-N	-1	1	176.219	1.544	40	30		ADEBMM
CCCc1[n-]c(=O)c(C#N)cc1C	141143247	167096120	/nfs/dbraw/zinc/09/61/20/167096120.db2.gz	FLCKZNDAAMXGMC-UHFFFAOYSA-N	-1	1	176.219	1.508	40	30		ADEBMM
CO[C@H](/C=N/[O-])c1ccccc1	104186197	168211677	/nfs/dbraw/zinc/21/16/77/168211677.db2.gz	WVOCYPZUUSEEAT-YIXGCBLDSA-N	-1	1	165.192	1.834	40	30		ADEBMM
CO[C@H](/C=N\[O-])c1ccccc1	12433104	168212226	/nfs/dbraw/zinc/21/22/26/168212226.db2.gz	WVOCYPZUUSEEAT-SBMLRHLQSA-N	-1	1	165.192	1.834	40	30		ADEBMM
COc1cc(C#N)c(Cl)cc1[O-]	218294558	168226998	/nfs/dbraw/zinc/22/69/98/168226998.db2.gz	NOPJEFVQWKAWQS-UHFFFAOYSA-N	-1	1	183.594	1.926	40	30		ADEBMM
COc1cc([O-])c(C#N)cc1Cl	72221225	168237500	/nfs/dbraw/zinc/23/75/00/168237500.db2.gz	YAZRRQXIGRCPAY-UHFFFAOYSA-N	-1	1	183.594	1.926	40	30		ADEBMM
COc1ccc(/C(C#N)=N/[O-])cc1	95917765	168242616	/nfs/dbraw/zinc/24/26/16/168242616.db2.gz	OBBCKURUVDIXIC-PKNBQFBNSA-N	-1	1	176.175	1.397	40	30		ADEBMM
COc1ccc(/C=N\[O-])c(OC)c1	15046771	168244202	/nfs/dbraw/zinc/24/42/02/168244202.db2.gz	SFDRVCQSVTYHLU-POHAHGRESA-N	-1	1	181.191	1.512	40	30		ADEBMM
COc1ccc(C(C#N)=N[O-])cc1	254698127	168245387	/nfs/dbraw/zinc/24/53/87/168245387.db2.gz	OBBCKURUVDIXIC-UHFFFAOYSA-N	-1	1	176.175	1.397	40	30		ADEBMM
COc1cccc(/C=N/[O-])c1F	98210966	168268227	/nfs/dbraw/zinc/26/82/27/168268227.db2.gz	KQCJAGKSZAVVOS-BJMVGYQFSA-N	-1	1	169.155	1.642	40	30		ADEBMM
COc1cccc(C)c1/C=N/[O-]	20154495	168268301	/nfs/dbraw/zinc/26/83/01/168268301.db2.gz	RGXXXXDCJUUIAI-UXBLZVDNSA-N	-1	1	165.192	1.812	40	30		ADEBMM
COc1ccccc1/C(C)=N/[O-]	100668296	168276813	/nfs/dbraw/zinc/27/68/13/168276813.db2.gz	DIKCFMMRNVHRSS-JXMROGBWSA-N	-1	1	165.192	1.893	40	30		ADEBMM
CSC(=N\O)/C(=N\[O-])SC	17748924	168297064	/nfs/dbraw/zinc/29/70/64/168297064.db2.gz	RIVVKXGSPZGDFF-CIIODKQPSA-N	-1	1	180.254	1.288	40	30		ADEBMM
CSc1nc(N=[N+]=[N-])n[n-]1	17024990	168314088	/nfs/dbraw/zinc/31/40/88/168314088.db2.gz	LWKGUPJRBBJCOU-UHFFFAOYSA-N	-1	1	156.174	1.468	40	30		ADEBMM
Cn1[n-]c(=O)c2ccc(C#N)cc21	225772872	169063904	/nfs/dbraw/zinc/06/39/04/169063904.db2.gz	DZYITJDWIRRPHS-UHFFFAOYSA-N	-1	1	173.175	1.151	40	30		ADEBMM
N#Cc1c(-c2ccncc2)cc[n-]c1=O	49811694	169114299	/nfs/dbraw/zinc/11/42/99/169114299.db2.gz	IANZXECRALONAK-UHFFFAOYSA-N	-1	1	197.197	1.309	40	30		ADEBMM
N#Cc1c(C(F)(F)F)cc[n-]c1=O	82391523	169114509	/nfs/dbraw/zinc/11/45/09/169114509.db2.gz	TXEHLXWMOPYFFF-UHFFFAOYSA-N	-1	1	188.108	1.678	40	30		ADEBMM
N#Cc1c(-c2cccnc2)cc[n-]c1=O	49811693	169114578	/nfs/dbraw/zinc/11/45/78/169114578.db2.gz	YZLNMADYJGEYBI-UHFFFAOYSA-N	-1	1	197.197	1.309	40	30		ADEBMM
N#Cc1cc(N)c([O-])cc1Cl	199794152	169116390	/nfs/dbraw/zinc/11/63/90/169116390.db2.gz	HQNWRKXDDZHVSC-UHFFFAOYSA-N	-1	1	168.583	1.499	40	30		ADEBMM
N#Cc1cc([O-])c(Cl)cc1O	19075668	169118443	/nfs/dbraw/zinc/11/84/43/169118443.db2.gz	AOVBRPXANMQGFD-UHFFFAOYSA-N	-1	1	169.567	1.623	40	30		ADEBMM
N#Cc1ccc(=O)[n-]c1C1CC1	96510652	169119516	/nfs/dbraw/zinc/11/95/16/169119516.db2.gz	RKUPPJVOGUUDNX-UHFFFAOYSA-N	-1	1	160.176	1.124	40	30		ADEBMM
N#Cc1ccc2c(=O)cc([O-])[nH]c2c1	257197797	169123462	/nfs/dbraw/zinc/12/34/62/169123462.db2.gz	JMDRXQINUAXXOR-UHFFFAOYSA-N	-1	1	186.170	1.518	40	30		ADEBMM
N#Cc1cccc(/C=N/[O-])c1	2529970	169123805	/nfs/dbraw/zinc/12/38/05/169123805.db2.gz	VHRNUNWWXGAFNC-UXBLZVDNSA-N	-1	1	146.149	1.366	40	30		ADEBMM
N#Cc1cc[nH]c2ncc(C(=O)[O-])c1-2	16678082	169127349	/nfs/dbraw/zinc/12/73/49/169127349.db2.gz	RMWDOEYDAZDORR-UHFFFAOYSA-N	-1	1	187.158	1.133	40	30	in-vitro	ADEBMM
[O-]/N=C1\C/C(=N/O)c2ccccc21	104375423	169313506	/nfs/dbraw/zinc/31/35/06/169313506.db2.gz	VPQPJUDANCCIRW-PNQPDEHRSA-N	-1	1	176.175	1.447	40	30		ADEBMM
[O-]/N=C1/C=C/C(=N\O)c2ccccc21	104183429	169313673	/nfs/dbraw/zinc/31/36/73/169313673.db2.gz	NNQLCSNXVLMPOX-DSOJMZEYSA-N	-1	1	188.186	1.613	40	30		ADEBMM
[O-]/N=C1\C=C/C(=N/O)c2ccccc21	104183429	169313674	/nfs/dbraw/zinc/31/36/74/169313674.db2.gz	NNQLCSNXVLMPOX-DSOJMZEYSA-N	-1	1	188.186	1.613	40	30		ADEBMM
[O-]/N=C/c1cccc(F)c1F	82523176	169313714	/nfs/dbraw/zinc/31/37/14/169313714.db2.gz	SZJWOEBXPAJXAT-ONNFQVAWSA-N	-1	1	157.119	1.773	40	30		ADEBMM
[O-]/N=C1/Cc2ccccc21	100356389	169313783	/nfs/dbraw/zinc/31/37/83/169313783.db2.gz	OVIYFIMFUZOTLR-HJWRWDBZSA-N	-1	1	133.150	1.421	40	30		ADEBMM
[O-]/N=C1/C=C/C(=N/O)c2ccccc21	104183434	169313812	/nfs/dbraw/zinc/31/38/12/169313812.db2.gz	NNQLCSNXVLMPOX-HWAYABPNSA-N	-1	1	188.186	1.613	40	30		ADEBMM
[O-]/N=C1\C=C/C(=N\O)c2ccccc21	104183431	169313851	/nfs/dbraw/zinc/31/38/51/169313851.db2.gz	NNQLCSNXVLMPOX-WGDLNXRISA-N	-1	1	188.186	1.613	40	30		ADEBMM
[O-]/N=C/c1ccc(F)s1	67802951	169313913	/nfs/dbraw/zinc/31/39/13/169313913.db2.gz	HWVLMSQPSVDBKY-XVNBXDOJSA-N	-1	1	145.158	1.695	40	30		ADEBMM
[O-]/N=C/c1cc(F)cc(Cl)c1O	100473061	169313958	/nfs/dbraw/zinc/31/39/58/169313958.db2.gz	IHSVAIULSXAZKD-XCVCLJGOSA-N	-1	1	189.573	1.993	40	30		ADEBMM
[O-]/N=C1/CC/C(=N\O)c2ccccc21	18058118	169314499	/nfs/dbraw/zinc/31/44/99/169314499.db2.gz	CELWMEBXEIVNLV-DSOJMZEYSA-N	-1	1	190.202	1.837	40	30		ADEBMM
[O-]/N=C1\CC/C(=N/O)c2ccccc21	18058118	169314501	/nfs/dbraw/zinc/31/45/01/169314501.db2.gz	CELWMEBXEIVNLV-DSOJMZEYSA-N	-1	1	190.202	1.837	40	30		ADEBMM
[O-]/N=C1\CC/C(=N\O)c2ccccc21	18058114	169314582	/nfs/dbraw/zinc/31/45/82/169314582.db2.gz	CELWMEBXEIVNLV-WGDLNXRISA-N	-1	1	190.202	1.837	40	30		ADEBMM
[O-]c1ccc(/C=N/O)cc1Cl	100468255	169314627	/nfs/dbraw/zinc/31/46/27/169314627.db2.gz	XSPLRAHQLRUPNU-RUDMXATFSA-N	-1	1	171.583	1.854	40	30		ADEBMM
[O-]/N=C/c1cc(F)ccc1F	39088716	169314656	/nfs/dbraw/zinc/31/46/56/169314656.db2.gz	DFMUWVCMTIGSEE-ONNFQVAWSA-N	-1	1	157.119	1.773	40	30		ADEBMM
[O-]/N=C1/CC/C(=N/O)c2ccccc21	104374240	169314675	/nfs/dbraw/zinc/31/46/75/169314675.db2.gz	CELWMEBXEIVNLV-HWAYABPNSA-N	-1	1	190.202	1.837	40	30		ADEBMM
[O-]/N=C\c1ccc2c(c1)OCO2	4538730	169315071	/nfs/dbraw/zinc/31/50/71/169315071.db2.gz	VDAJDWUTRXNYMU-WTKPLQERSA-N	-1	1	165.148	1.223	40	30		ADEBMM
[O-]/N=C1\Cc2ccccc21	13407686	169315162	/nfs/dbraw/zinc/31/51/62/169315162.db2.gz	OVIYFIMFUZOTLR-CMDGGOBGSA-N	-1	1	133.150	1.421	40	30		ADEBMM
[O-]/N=C\c1ccccc1O	100026580	169315421	/nfs/dbraw/zinc/31/54/21/169315421.db2.gz	ORIHZIZPTZTNCU-YVMONPNESA-N	-1	1	137.138	1.200	40	30		ADEBMM
[O-]/N=C\c1ccc2nonc2c1	20131741	169315505	/nfs/dbraw/zinc/31/55/05/169315505.db2.gz	GRXDKQQUZKTWHE-YWEYNIOJSA-N	-1	1	163.136	1.031	40	30		ADEBMM
O=C1c2ccccc2OC[C@H]1/C=N/[O-]	6576065	169394265	/nfs/dbraw/zinc/39/42/65/169394265.db2.gz	PPZNTUXBLVDDKW-IGCGCMMHSA-N	-1	1	191.186	1.338	40	30		ADEBMM
O=C1c2ccccc2OC[C@@H]1/C=N/[O-]	8655234	169394272	/nfs/dbraw/zinc/39/42/72/169394272.db2.gz	PPZNTUXBLVDDKW-AUEGDVLESA-N	-1	1	191.186	1.338	40	30		ADEBMM
O=C1c2ccccc2OC[C@H]1/C=N\[O-]	104273123	169394277	/nfs/dbraw/zinc/39/42/77/169394277.db2.gz	PPZNTUXBLVDDKW-VWJVTLSUSA-N	-1	1	191.186	1.338	40	30		ADEBMM
O=C1c2ccccc2OC[C@@H]1/C=N\[O-]	104273129	169394293	/nfs/dbraw/zinc/39/42/93/169394293.db2.gz	PPZNTUXBLVDDKW-SYFUPATCSA-N	-1	1	191.186	1.338	40	30		ADEBMM
COc1ccc([O-])c(C#N)c1C#N	1613637	170998174	/nfs/dbraw/zinc/99/81/74/170998174.db2.gz	DEDIVRYSGQHFIA-UHFFFAOYSA-N	-1	1	174.159	1.144	40	30		ADEBMM
COc1ccc(O)c(/C(C)=N/[O-])c1	5370723	171016814	/nfs/dbraw/zinc/01/68/14/171016814.db2.gz	VAINKIWYYUXUPE-UXBLZVDNSA-N	-1	1	181.191	1.599	40	30		ADEBMM
[O-]/N=C(/C/C=N/O)c1ccccc1	5584437	171017364	/nfs/dbraw/zinc/01/73/64/171017364.db2.gz	VQTSIMNEZZAOHP-BDFJVSTISA-N	-1	1	178.191	1.715	40	30		ADEBMM
[O-]/N=C(C(\Cl)=N/O)/c1ccccc1	6343864	171019921	/nfs/dbraw/zinc/01/99/21/171019921.db2.gz	FARFIAJORVWDPE-BDLVGCLISA-N	-1	1	198.609	1.891	40	30		ADEBMM
CO[C@@H](/C=N\[O-])c1ccccc1	12433100	171025735	/nfs/dbraw/zinc/02/57/35/171025735.db2.gz	WVOCYPZUUSEEAT-CBFJXKFUSA-N	-1	1	165.192	1.834	40	30		ADEBMM
[O-]/N=C(/Cl)c1ccccn1	16953822	171031560	/nfs/dbraw/zinc/03/15/60/171031560.db2.gz	XBTPHBYKYXWYOZ-RMKNXTFCSA-N	-1	1	156.572	1.456	40	30		ADEBMM
O=C1C=C([O-])C(=O)C1c1ccccc1	17724502	171031737	/nfs/dbraw/zinc/03/17/37/171031737.db2.gz	FDFWUEDHNVOGMV-UHFFFAOYSA-N	-1	1	188.182	1.498	40	30		ADEBMM
N#CCCC(=O)c1ccc([O-])cc1	31994145	171049381	/nfs/dbraw/zinc/04/93/81/171049381.db2.gz	UWKILYOZMUXVHI-UHFFFAOYSA-N	-1	1	175.187	1.879	40	30		ADEBMM
N#Cc1ccc2[nH][n-]c(=O)c2c1	76190416	171068130	/nfs/dbraw/zinc/06/81/30/171068130.db2.gz	DRRROJSQDLKGSR-UHFFFAOYSA-N	-1	1	159.148	1.140	40	30		ADEBMM
[O-]/N=C(C(\Cl)=N\O)/c1ccccc1	102780205	171146473	/nfs/dbraw/zinc/14/64/73/171146473.db2.gz	FARFIAJORVWDPE-DEFDFUCDSA-N	-1	1	198.609	1.891	40	30		ADEBMM
[O-]/N=C(Cl)\C(Cl)=N\O	103643031	171163771	/nfs/dbraw/zinc/16/37/71/171163771.db2.gz	KTQVJAPIQPIIPF-SOSXVSKCSA-N	-1	1	156.956	1.039	40	30		ADEBMM
O=C1C=Cc2ccc([O-])c3ncnc1c23	4265599	171164470	/nfs/dbraw/zinc/16/44/70/171164470.db2.gz	HEAOXPLUGGHOGC-UHFFFAOYSA-N	-1	1	198.181	1.545	40	30		ADEBMM
O=C1C=C([O-])C(=O)c2c(O)cccc21	13135984	171167123	/nfs/dbraw/zinc/16/71/23/171167123.db2.gz	VYGYXAIGQZWAQC-UHFFFAOYSA-N	-1	1	190.154	1.213	40	30	biogenic,in-vitro	ADEBMM
N#Cc1nc2ccccc2cc1[O-]	14508050	171215493	/nfs/dbraw/zinc/21/54/93/171215493.db2.gz	HQMDFABEUPPGNK-UHFFFAOYSA-N	-1	1	170.171	1.812	40	30		ADEBMM
N#CC=C([O-])c1cccnc1Cl	44563828	171218343	/nfs/dbraw/zinc/21/83/43/171218343.db2.gz	XQDOVYQFUCKGGB-UHFFFAOYSA-N	-1	1	180.594	1.831	40	30		ADEBMM
O=C1C=C([O-])C(=O)C2=C1CCCC2	5413392	207351428	/nfs/dbraw/zinc/35/14/28/207351428.db2.gz	XECVFSSPCJTNMH-UHFFFAOYSA-N	-1	1	178.187	1.451	40	30		ADEBMM
[O-]/N=C/c1cccnc1F	307026825	229141716	/nfs/dbraw/zinc/14/17/16/229141716.db2.gz	KSBHELBYFCZELP-RUDMXATFSA-N	-1	1	140.117	1.029	40	30		ADEBMM
N#CCc1cc(C#N)cc(O)c1[O-]	225724458	325629710	/nfs/dbraw/zinc/62/97/10/325629710.db2.gz	SFBPKRJDFGYXEZ-UHFFFAOYSA-N	-1	1	174.159	1.036	40	30		ADEBMM
CCC(C)N=Nc1nc(C)cc(=O)[n-]1	257346658	325637059	/nfs/dbraw/zinc/63/70/59/325637059.db2.gz	YMQFMTLSLUSZMM-UHFFFAOYSA-N	-1	1	194.238	1.688	40	30		ADEBMM
Cc1ccc(-c2n[nH]c(CC#N)n2)cc1	1647542	342953981	/nfs/dbraw/zinc/95/39/81/342953981.db2.gz	WKBJGNCUYXEFMP-UHFFFAOYSA-N	-1	1	198.229	1.846	40	30		ADEBMM
Cc1ccc(-c2nc(CC#N)n[nH]2)cc1	1647542	342953984	/nfs/dbraw/zinc/95/39/84/342953984.db2.gz	WKBJGNCUYXEFMP-UHFFFAOYSA-N	-1	1	198.229	1.846	40	30		ADEBMM
CCC(C)N=Nc1nc(C)cc(=O)[n-]1	4533410	342992864	/nfs/dbraw/zinc/99/28/64/342992864.db2.gz	YMQFMTLSLUSZMM-SDQBBNPISA-N	-1	1	194.238	1.276	40	30		ADEBMM
CCC(C)N=Nc1nc(C)cc(=O)[n-]1	17354011	343046418	/nfs/dbraw/zinc/04/64/18/343046418.db2.gz	YMQFMTLSLUSZMM-WUXMJOGZSA-N	-1	1	194.238	1.276	40	30		ADEBMM
Cc1cc([O-])c(C#N)c(C#N)c1O	19075646	343049534	/nfs/dbraw/zinc/04/95/34/343049534.db2.gz	OFPCKWNMAHPPFV-UHFFFAOYSA-N	-1	1	174.159	1.150	40	30		ADEBMM
N/C(=N/O)c1c([O-])cccc1Cl	52907293	343312162	/nfs/dbraw/zinc/31/21/62/343312162.db2.gz	IWHHMLBMGOPWSD-UHFFFAOYSA-N	-1	1	186.598	1.140	40	30		ADEBMM
C=CCSc1nc(OC)cc(=O)[n-]1	59417362	343344321	/nfs/dbraw/zinc/34/43/21/343344321.db2.gz	OLFHIIVFBDBVDX-UHFFFAOYSA-N	-1	1	198.247	1.057	40	30		ADEBMM
Cc1noc(C)c1/C=N/[O-]	70124826	343474452	/nfs/dbraw/zinc/47/44/52/343474452.db2.gz	CNNSQVKNYJKVBB-XVNBXDOJSA-N	-1	1	140.142	1.100	40	30		ADEBMM
CC(=O)Nc1n[n-]c(C(F)(F)F)n1	82274783	343597497	/nfs/dbraw/zinc/59/74/97/343597497.db2.gz	WYFUYNXRNQXIMO-UHFFFAOYSA-N	-1	1	194.116	1.431	40	30		ADEBMM
CCc1cc(C)[n-]c(=O)c1C#N	82522588	343605834	/nfs/dbraw/zinc/60/58/34/343605834.db2.gz	MHVYOUDSNFUIIX-UHFFFAOYSA-N	-1	1	162.192	1.117	40	30		ADEBMM
CC(C)c1[n-]c(=O)ccc1C#N	96510656	343697755	/nfs/dbraw/zinc/69/77/55/343697755.db2.gz	XBKPFLQZVIRKKK-UHFFFAOYSA-N	-1	1	162.192	1.370	40	30		ADEBMM
CCC(=O)c1c([O-])cc(CC)oc1=O	100133406	343711416	/nfs/dbraw/zinc/71/14/16/343711416.db2.gz	FQACUYHSGADIKX-VIFPVBQESA-N	-1	1	196.202	1.002	40	30		ADEBMM
CCC(=O)c1c([O-])cc(CC)oc1=O	100133407	343711430	/nfs/dbraw/zinc/71/14/30/343711430.db2.gz	FQACUYHSGADIKX-SECBINFHSA-N	-1	1	196.202	1.002	40	30		ADEBMM
CC/C(=N/[O-])c1ccc(O)cc1O	100154985	343711807	/nfs/dbraw/zinc/71/18/07/343711807.db2.gz	BYURKXUVPLZDSO-NTMALXAHSA-N	-1	1	181.191	1.686	40	30		ADEBMM
Cc1nn(C)c(Cl)c1/C=N\[O-]	100271690	343714446	/nfs/dbraw/zinc/71/44/46/343714446.db2.gz	SQVKQHOYAXLRET-BAQGIRSFSA-N	-1	1	173.603	1.190	40	30		ADEBMM
O=C1C=Cc2ccccc2/C1=N/[O-]	104083490	343728529	/nfs/dbraw/zinc/72/85/29/343728529.db2.gz	CAQHPYSDQFDJAL-KHPPLWFESA-N	-1	1	173.171	1.461	40	30		ADEBMM
O=C1C=C([O-])/C(=N/O)c2ccccc21	104119964	343728934	/nfs/dbraw/zinc/72/89/34/343728934.db2.gz	RRFAVKCKYFRQRH-ZHACJKMWSA-N	-1	1	189.170	1.503	40	30		ADEBMM
CO[C@@H](/C=N/[O-])c1ccccc1	104186192	343729611	/nfs/dbraw/zinc/72/96/11/343729611.db2.gz	WVOCYPZUUSEEAT-HZAKCSEPSA-N	-1	1	165.192	1.834	40	30		ADEBMM
COc1cccc(/C=N\[O-])c1[N+](=O)[O-]	211439898	344377859	/nfs/dbraw/zinc/37/78/59/344377859.db2.gz	NBTSQFZNSXEYSO-UITAMQMPSA-N	-1	1	196.162	1.412	40	30		ADEBMM
N#Cc1c(C2CC2)cc[n-]c1=O	212088427	344379528	/nfs/dbraw/zinc/37/95/28/344379528.db2.gz	GYONLDVVRFQJNG-UHFFFAOYSA-N	-1	1	160.176	1.124	40	30		ADEBMM
COCc1cc(C#N)ccc1[O-]	258060413	344943594	/nfs/dbraw/zinc/94/35/94/344943594.db2.gz	SPXDNTYQGIIZND-UHFFFAOYSA-N	-1	1	163.176	1.410	40	30		ADEBMM
N#CC=C([O-])c1ccc(C#N)cc1F	98210925	351685583	/nfs/dbraw/zinc/68/55/83/351685583.db2.gz	PMMUWMQXQRMWAZ-UHFFFAOYSA-N	-1	1	188.161	1.794	40	30		ADEBMM
N#CCc1cc(C#N)ccc1[O-]	225724376	351798817	/nfs/dbraw/zinc/79/88/17/351798817.db2.gz	MMZQKDTZEVGFIY-UHFFFAOYSA-N	-1	1	158.160	1.330	40	30		ADEBMM
[O-]N=Cc1ccccc1F	252470071	351838575	/nfs/dbraw/zinc/83/85/75/351838575.db2.gz	YPVOCNRPBFPDLO-UHFFFAOYSA-N	-1	1	139.129	1.634	40	30		ADEBMM
COc1cc(C=N[O-])cc(OC)c1O	254519415	351847020	/nfs/dbraw/zinc/84/70/20/351847020.db2.gz	HWNAFGCZZCDVBB-UHFFFAOYSA-N	-1	1	197.190	1.218	40	30		ADEBMM
O=[N+]([O-])c1cccc(C=NO)c1[O-]	254295244	351847118	/nfs/dbraw/zinc/84/71/18/351847118.db2.gz	MTLXRYAXTYRUHQ-UHFFFAOYSA-N	-1	1	182.135	1.109	40	30		ADEBMM
O=[N+]([O-])c1cccc(C=N[O-])c1O	254295244	351847119	/nfs/dbraw/zinc/84/71/19/351847119.db2.gz	MTLXRYAXTYRUHQ-UHFFFAOYSA-N	-1	1	182.135	1.109	40	30		ADEBMM
N#Cc1ccc2[nH]c([O-])cc(=O)c2c1	257197948	351848976	/nfs/dbraw/zinc/84/89/76/351848976.db2.gz	OIQLLVWRTSSTTL-UHFFFAOYSA-N	-1	1	186.170	1.518	40	30		ADEBMM
C/C(=N\[O-])c1ccn(C(F)F)n1	408716900	352159625	/nfs/dbraw/zinc/15/96/25/352159625.db2.gz	SLLZZDJCKBUUAA-ONNFQVAWSA-N	-1	1	175.138	1.476	40	30		ADEBMM
N#CC=C([O-])c1cnccc1Cl	228942111	526443647	/nfs/dbraw/zinc/44/36/47/526443647.db2.gz	NBHDSXXDSNILJV-UHFFFAOYSA-N	-1	1	180.594	1.831	40	30		ADEBMM
[O-]c1cc(F)c(/C=N/O)c(F)c1	71261600	527589648	/nfs/dbraw/zinc/58/96/48/527589648.db2.gz	GXGKXSSRQPDALV-XCVCLJGOSA-N	-1	1	173.118	1.479	40	30		ADEBMM
[O-]N=C1Cc2ccccc21	245240218	527643267	/nfs/dbraw/zinc/64/32/67/527643267.db2.gz	OVIYFIMFUZOTLR-UHFFFAOYSA-N	-1	1	133.150	1.421	40	30		ADEBMM