smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(=O)[n-]c(NC(=N)N(c2ccccc2)c2ccccc2)n1	ZINC000017054914	182072556	/nfs/dbraw/zinc/07/25/56/182072556.db2.gz	JFTPSYTXJOFHFE-UHFFFAOYSA-N	-1	3	319.368	2.863	40	30		DFEBHM
[O-]c1ccccc1/C=N\NC(=S)N[C@H]1CCc2ccccc21	ZINC000005030395	181193072	/nfs/dbraw/zinc/19/30/72/181193072.db2.gz	IRDJTJSJVKIYOP-GZQZNAIASA-N	-1	3	311.410	2.878	40	30		DFEBHM
O=C1CSC(=N/N=C/c2ccc(-c3ccc(F)cc3)o2)[N-]1	ZINC000408977604	257224932	/nfs/dbraw/zinc/22/49/32/257224932.db2.gz	XMEILLMKNUDDLE-FRKPEAEDSA-N	-1	3	303.318	2.639	40	30		DFEBHM
C/N=C1/S/C(=C/c2cc(Cl)c([O-])c(OC)c2)C(=O)N1C	ZINC000408930562	257225470	/nfs/dbraw/zinc/22/54/70/257225470.db2.gz	YTEXJSVVAJMGBI-IZGNUEAASA-N	-1	3	312.778	2.586	40	30		DFEBHM
O=C1CSC(=S)N1/N=C/c1c([O-])ccc2ccccc21	ZINC000001711094	425585037	/nfs/dbraw/zinc/58/50/37/425585037.db2.gz	ZCQSSFFALCQPMH-VIZOYTHASA-N	-1	3	302.380	2.740	40	30		DFEBHM
COc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2)cc1	ZINC000109671961	398718285	/nfs/dbraw/zinc/71/82/85/398718285.db2.gz	BFKGLIMHBCXKRY-YVLHZVERSA-N	-1	3	300.314	2.521	40	30		DFEBHM
CC([O-])=C(N=Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1	ZINC000016292645	182039513	/nfs/dbraw/zinc/03/95/13/182039513.db2.gz	NMBIJMNKBRBXGU-FBMGVBCBSA-N	-1	3	316.382	2.783	40	30		DFEBHM
CC(=O)/C(=N\[N-]c1ccc(C)cc1)S(=O)(=O)c1ccccc1	ZINC000016292645	182039514	/nfs/dbraw/zinc/03/95/14/182039514.db2.gz	NMBIJMNKBRBXGU-FBMGVBCBSA-N	-1	3	316.382	2.783	40	30		DFEBHM
COc1ccc(C([O-])=Cc2nc3ccccc3[nH]c2=O)cc1OC	ZINC000005611771	256519388	/nfs/dbraw/zinc/51/93/88/256519388.db2.gz	QQUPVEKUPZRDPB-UVTDQMKNSA-N	-1	3	324.336	2.835	40	30		DFEBHM
COc1cc(/C=N/[O-])ccc1OCC(=O)Nc1ccccc1C	ZINC000013747154	262508301	/nfs/dbraw/zinc/50/83/01/262508301.db2.gz	IYVHQDDDZFBZCA-VCHYOVAHSA-N	-1	3	314.341	2.829	40	30		DFEBHM
COc1ccc(CN/N=C(\C)c2ccccc2[O-])cc1OC	ZINC000216057877	333387616	/nfs/dbraw/zinc/38/76/16/333387616.db2.gz	YKRDERAKDFKOSC-XDHOZWIPSA-N	-1	3	300.358	2.923	40	30		DFEBHM
O=C1CS/C(=N\N=C\C2=C(c3ccccc3)[C@H]3C=C[C@@H]2C3)[N-]1	ZINC000018203016	284831373	/nfs/dbraw/zinc/83/13/73/284831373.db2.gz	BETQTFFAMORWKK-XANPFCGRSA-N	-1	3	309.394	2.851	40	30		DFEBHM
O=c1cc(C=Nc2cccc(Br)c2)[nH]c(=S)[n-]1	ZINC000104119667	425958582	/nfs/dbraw/zinc/95/85/82/425958582.db2.gz	BDNBPMTWDHRFTD-MLPAPPSSSA-N	-1	3	310.176	2.984	40	30		DFEBHM
O=C1CS/C(=N\N=C\C2=C(c3ccccc3)[C@@H]3C=C[C@H]2C3)[N-]1	ZINC000004539597	181122021	/nfs/dbraw/zinc/12/20/21/181122021.db2.gz	BETQTFFAMORWKK-HETQGSOESA-N	-1	3	309.394	2.851	40	30		DFEBHM
O=C1CS/C(=N\N=C\c2ccccc2[O-])N1[C@@H]1C=CCCC1	ZINC000005897791	181294288	/nfs/dbraw/zinc/29/42/88/181294288.db2.gz	QECWKZRSMLVZKZ-YMIXRYHOSA-N	-1	3	315.398	2.766	40	30		DFEBHM
Cn1c2ccccc2nc1C(C#N)=N[N-]c1ccccc1[N+](=O)[O-]	ZINC000015773137	182015859	/nfs/dbraw/zinc/01/58/59/182015859.db2.gz	GHDPWUNXMMEQNC-MOSHPQCFSA-N	-1	3	320.312	2.821	40	30		DFEBHM
Cc1ncc(CO)c(/C=N/OCc2cccc(Cl)c2)c1[O-]	ZINC000001579045	257231316	/nfs/dbraw/zinc/23/13/16/257231316.db2.gz	LKDWXPVAWGWHJB-CNHKJKLMSA-N	-1	3	306.749	2.792	40	30		DFEBHM
Cc1ccc(/C(CN2CCN(c3ccccc3)CC2)=N\[O-])cc1	ZINC000004824234	425621832	/nfs/dbraw/zinc/62/18/32/425621832.db2.gz	GULZEOQHMYHUHT-VXPUYCOJSA-N	-1	3	309.413	2.996	40	30		DFEBHM
O=c1[nH]c(=S)[n-]nc1-c1ccccc1N=Cc1ccc(O)cc1	ZINC000005594920	425626060	/nfs/dbraw/zinc/62/60/60/425626060.db2.gz	MQFGUKHKQTUPPV-RQZCQDPDSA-N	-1	3	324.365	2.989	40	30		DFEBHM
CCCc1nc2ccccc2c(=O)n1/N=C\c1ccccc1[O-]	ZINC000036383735	425845849	/nfs/dbraw/zinc/84/58/49/425845849.db2.gz	RZBWKTOYFXPVCV-UNOMPAQXSA-N	-1	3	307.353	2.937	40	30		DFEBHM
COc1ccc(CN/N=C(\C)c2ccc(O)cc2[O-])cc1OC	ZINC000216055567	333387631	/nfs/dbraw/zinc/38/76/31/333387631.db2.gz	PZDUHSDRFVOXLP-YBFXNURJSA-N	-1	3	316.357	2.629	40	30		DFEBHM
COc1ccc(/C=N/N=C/c2ccc(OC)cc2O)c([O-])c1	ZINC000169401956	542755638	/nfs/dbraw/zinc/75/56/38/542755638.db2.gz	ORHUYLCUUPNAAB-BEQMOXJMSA-N	-1	3	300.314	2.568	40	30		DFEBHM
Cc1c(/N=C\c2ccccc2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000102634064	425923892	/nfs/dbraw/zinc/92/38/92/425923892.db2.gz	DUFMMDXSTAJOPL-UNOMPAQXSA-N	-1	3	307.353	2.941	40	30		DFEBHM
Cn1c2ccccc2nc1C(C#N)=N[N-]c1ccccc1[N+](=O)[O-]	ZINC000257346443	427336656	/nfs/dbraw/zinc/33/66/56/427336656.db2.gz	GHDPWUNXMMEQNC-UHFFFAOYSA-N	-1	3	320.312	2.821	40	30		DFEBHM
Cc1cc(F)cc(C([O-])=C(C#N)c2nnc3n2CCCCC3)c1	ZINC000076841853	337369754	/nfs/dbraw/zinc/36/97/54/337369754.db2.gz	SKLLHUBAUOOIMW-AWEZNQCLSA-N	-1	3	312.348	2.942	40	30		DFEBHM
Cc1ncc(CO)c(/C=N\OCc2cccc(Cl)c2)c1[O-]	ZINC000016979311	527281530	/nfs/dbraw/zinc/28/15/30/527281530.db2.gz	LKDWXPVAWGWHJB-WSVATBPTSA-N	-1	3	306.749	2.792	40	30		DFEBHM
Cn1nccc1C(=O)/C=C\c1cc([O-])ccc1Br	ZINC000006827515	181395725	/nfs/dbraw/zinc/39/57/25/181395725.db2.gz	HTPJRQWCARAAPJ-DJWKRKHSSA-N	-1	3	307.147	2.784	40	30		DFEBHM
O=C1CSC(=S)N1/N=C\c1c([O-])ccc2ccccc21	ZINC000016922706	182064400	/nfs/dbraw/zinc/06/44/00/182064400.db2.gz	ZCQSSFFALCQPMH-CHHVJCJISA-N	-1	3	302.380	2.740	40	30		DFEBHM
O=C(c1ccco1)C1=C([O-])C(=O)N[C@@H]1c1ccccc1Cl	ZINC000000808103	425572411	/nfs/dbraw/zinc/57/24/11/425572411.db2.gz	AQEJYWUWXAIUAR-GFCCVEGCSA-N	-1	3	303.701	2.799	40	30		DFEBHM
C=CCSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1	ZINC000007594352	425646864	/nfs/dbraw/zinc/64/68/64/425646864.db2.gz	XOXBMPUCVIIUKA-UHFFFAOYSA-N	-1	3	322.371	2.977	40	30		DFEBHM
COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccc(F)cc1	ZINC000106407230	398696193	/nfs/dbraw/zinc/69/61/93/398696193.db2.gz	RFIAGPTXMWKUOC-NVMNQCDNSA-N	-1	3	318.304	2.660	40	30		DFEBHM
CCCC[C@]1(CCS)C(=O)N=C(Nc2ccccc2)[N-]C1=O	ZINC000004775662	181150488	/nfs/dbraw/zinc/15/04/88/181150488.db2.gz	BRAHRSCDTOEAKQ-UHFFFAOYSA-N	-1	3	319.430	2.607	40	30		DFEBHM
Nc1nnc(-c2cccc(/N=C/c3ccc([O-])cc3O)c2)s1	ZINC000408718266	428675247	/nfs/dbraw/zinc/67/52/47/428675247.db2.gz	QBBYLHDXHSWXDS-CAOOACKPSA-N	-1	3	312.354	2.949	40	30		DFEBHM
Nc1nnc(-c2cccc(/N=C/c3ccc(O)cc3[O-])c2)s1	ZINC000408718266	428675254	/nfs/dbraw/zinc/67/52/54/428675254.db2.gz	QBBYLHDXHSWXDS-CAOOACKPSA-N	-1	3	312.354	2.949	40	30		DFEBHM
CCCC/C(CC)=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000004523317	181119735	/nfs/dbraw/zinc/11/97/35/181119735.db2.gz	MYOUXXKNMPSOTD-KAMYIIQDSA-N	-1	3	313.379	2.829	40	30		DFEBHM
O=C1[N-]/C(=N/N=C\c2ccco2)S[C@H]1Cc1ccc(F)cc1	ZINC000004866447	181165827	/nfs/dbraw/zinc/16/58/27/181165827.db2.gz	WGLAEYIBRKYEBZ-OLWAXZHHSA-N	-1	3	317.345	2.583	40	30		DFEBHM
[O-]c1ccccc1/C=N\NC(=S)N[C@@H]1CCc2ccccc21	ZINC000016919349	182064181	/nfs/dbraw/zinc/06/41/81/182064181.db2.gz	IRDJTJSJVKIYOP-JQFNYASXSA-N	-1	3	311.410	2.878	40	30		DFEBHM
COc1cc(N2CCOCC2)ccc1/C=N/c1ccc([O-])cc1	ZINC000409231921	257220578	/nfs/dbraw/zinc/22/05/78/257220578.db2.gz	GAILVLKRKZAABI-CPNJWEJPSA-N	-1	3	312.369	2.988	40	30		DFEBHM
CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cccc([O-])c1	ZINC000408582253	257229757	/nfs/dbraw/zinc/22/97/57/257229757.db2.gz	MNRPFDDZXWLJFZ-UHFFFAOYSA-N	-1	3	312.325	2.923	40	30		DFEBHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccccn1	ZINC000000808049	425573136	/nfs/dbraw/zinc/57/31/36/425573136.db2.gz	IHCSWTWSXJNARW-INIZCTEOSA-N	-1	3	308.337	2.879	40	30		DFEBHM
O=C(Nc1nnc(-c2ccco2)[n-]1)c1cc(=O)[nH]c2ccccc21	ZINC000078868645	527474281	/nfs/dbraw/zinc/47/42/81/527474281.db2.gz	YQJUQXHCKNAUPS-UHFFFAOYSA-N	-1	3	321.296	2.543	40	30		DFEBHM
O=C(Nc1nc(-c2ccco2)n[n-]1)c1cc(=O)[nH]c2ccccc21	ZINC000078868645	527474285	/nfs/dbraw/zinc/47/42/85/527474285.db2.gz	YQJUQXHCKNAUPS-UHFFFAOYSA-N	-1	3	321.296	2.543	40	30		DFEBHM
O=C(Nc1n[n-]c(-c2ccco2)n1)c1cc(=O)[nH]c2ccccc21	ZINC000078868645	527474289	/nfs/dbraw/zinc/47/42/89/527474289.db2.gz	YQJUQXHCKNAUPS-UHFFFAOYSA-N	-1	3	321.296	2.543	40	30		DFEBHM
COc1ccccc1NC(=O)COc1ccc(/C=N/[O-])cc1	ZINC000409004694	257224558	/nfs/dbraw/zinc/22/45/58/257224558.db2.gz	BHQSUWNFUHZWTO-LICLKQGHSA-N	-1	3	300.314	2.521	40	30		DFEBHM
Cc1c(Cl)cccc1-c1ccc(C=NN2CC(=O)[N-]C2=O)o1	ZINC000408975700	257224565	/nfs/dbraw/zinc/22/45/65/257224565.db2.gz	LTSUMNTUTIPDLI-REZTVBANSA-N	-1	3	317.732	2.794	40	30		DFEBHM
[O-]c1ccccc1C=NNC(=S)Nc1ccc2c[nH]nc2c1	ZINC000056678513	425895696	/nfs/dbraw/zinc/89/56/96/425895696.db2.gz	JPCWNKAZRZJWOG-MFOYZWKCSA-N	-1	3	311.370	2.589	40	30		DFEBHM
CS(=O)(=O)[N-]c1ccc(Cl)cc1/C(=N/O)c1ccccc1	ZINC000005515273	181252615	/nfs/dbraw/zinc/25/26/15/181252615.db2.gz	OZLDECRRJOYPPA-JQIJEIRASA-N	-1	3	324.789	2.938	40	30		DFEBHM
CCCc1cc(=O)[n-]c(NC(=N)Nc2cccc(Cl)c2C)n1	ZINC000020503601	182225313	/nfs/dbraw/zinc/22/53/13/182225313.db2.gz	RSCYYSLCXOUCHC-UHFFFAOYSA-N	-1	3	319.796	2.743	40	30		DFEBHM
Cc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2[O-])cc1	ZINC000056700490	184017927	/nfs/dbraw/zinc/01/79/27/184017927.db2.gz	BDJLZLNOWIAPEM-SXGWCWSVSA-N	-1	3	324.789	2.666	40	30		DFEBHM
O=c1[nH]c2c(-c3ccccc3)c([O-])cn2c2sc3c(c21)CCC3	ZINC000016807783	425785138	/nfs/dbraw/zinc/78/51/38/425785138.db2.gz	KAQZVELTHMCKPF-UHFFFAOYSA-N	-1	3	322.389	2.738	40	30		DFEBHM
[O-]c1cc(O)ccc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F	ZINC000409029427	257224015	/nfs/dbraw/zinc/22/40/15/257224015.db2.gz	AUONOTVXBXFVQE-LMXLVEHLSA-N	-1	3	320.164	2.812	40	30		DFEBHM
COc1ccc(CN/N=C(\C)c2c([O-])cccc2O)cc1OC	ZINC000020196817	524016785	/nfs/dbraw/zinc/01/67/85/524016785.db2.gz	ZHPOOYGITHRXFN-YBFXNURJSA-N	-1	3	316.357	2.629	40	30		DFEBHM
COc1ccc(/C(=N/[O-])c2ccc(NC(C)=O)cc2)c(OC)c1	ZINC000005383147	181237463	/nfs/dbraw/zinc/23/74/63/181237463.db2.gz	FQHOYNFACHDZJK-HTXNQAPBSA-N	-1	3	314.341	2.889	40	30		DFEBHM
C=CC[N-]C(=S)OCCN1CCCC[C@H]1c1cccnc1	ZINC000005631259	181266035	/nfs/dbraw/zinc/26/60/35/181266035.db2.gz	NWCSVYHOADOQOS-HNNXBMFYSA-N	-1	3	305.447	2.686	40	30	biogenic,in-vitro	DFEBHM
C=CCOc1ccccc1CN1CCc2c(nc(C)[n-]c2=O)C1	ZINC000019576627	182131688	/nfs/dbraw/zinc/13/16/88/182131688.db2.gz	ZLCHUDNUWBMTMA-UHFFFAOYSA-N	-1	3	311.385	2.614	40	30		DFEBHM
CC1(C)CC(=O)C(=C2C=C([O-])N(c3ccccc3)C2O)C(=O)C1	ZINC000101418317	256569244	/nfs/dbraw/zinc/56/92/44/256569244.db2.gz	WHOLAVRGYNNUEK-LBPRGKRZSA-N	-1	3	313.353	2.767	40	30		DFEBHM
Cc1cc(C)nc(C(C#N)=C([O-])c2ccc(-n3cccc3)nc2)n1	ZINC000084692615	542513689	/nfs/dbraw/zinc/51/36/89/542513689.db2.gz	HABQAZYOCNDZKZ-OAHLLOKOSA-N	-1	3	317.352	2.769	40	30		DFEBHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1cccnc1	ZINC000000808048	425573263	/nfs/dbraw/zinc/57/32/63/425573263.db2.gz	YBCYLXRCPDEWHS-MRXNPFEDSA-N	-1	3	308.337	2.879	40	30		DFEBHM
Cc1cc(F)cc(C([O-])=C(C#N)c2nnc3n2CCCCC3)c1	ZINC000076841850	337369793	/nfs/dbraw/zinc/36/97/93/337369793.db2.gz	SKLLHUBAUOOIMW-CQSZACIVSA-N	-1	3	312.348	2.942	40	30		DFEBHM
Cc1cc(C)nc(C(C#N)=C([O-])c2ccc(-n3cccc3)nc2)n1	ZINC000084692614	542513978	/nfs/dbraw/zinc/51/39/78/542513978.db2.gz	HABQAZYOCNDZKZ-HNNXBMFYSA-N	-1	3	317.352	2.769	40	30		DFEBHM
[O-]c1cc(O)ccc1/C=N\NC(=S)Nc1ccc(F)cc1	ZINC000056678426	425895640	/nfs/dbraw/zinc/89/56/40/425895640.db2.gz	GAXBQBOPPIAGDM-PXNMLYILSA-N	-1	3	305.334	2.557	40	30		DFEBHM
O=[N+]([O-])c1ccc(N=NCc2c([O-])ccc3ccccc32)nc1	ZINC000004721869	425620802	/nfs/dbraw/zinc/62/08/02/425620802.db2.gz	HGHRJXYLWZISLR-ZDLGFXPLSA-N	-1	3	308.297	3.295	40	30		DFEBHM
CCOC(=O)C(Cl)=N[N-]c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000100415472	426482225	/nfs/dbraw/zinc/48/22/25/426482225.db2.gz	IKJQVAJWIJTNFP-ZROIWOOFSA-N	-1	3	306.105	2.776	40	30		DFEBHM
CCCC/C(CC)=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016969770	182067155	/nfs/dbraw/zinc/06/71/55/182067155.db2.gz	MYOUXXKNMPSOTD-SDNWHVSQSA-N	-1	3	313.379	2.829	40	30		DFEBHM
COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1[O-]	ZINC000408932552	257225538	/nfs/dbraw/zinc/22/55/38/257225538.db2.gz	XJCCNKAILGVQSQ-CPNJWEJPSA-N	-1	3	312.369	2.988	40	30		DFEBHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccn1	ZINC000000808050	425572839	/nfs/dbraw/zinc/57/28/39/425572839.db2.gz	IHCSWTWSXJNARW-MRXNPFEDSA-N	-1	3	308.337	2.879	40	30		DFEBHM
CC/N=C1/SC(CC(=O)[O-])C(=O)N1c1ccc(Cl)cc1	ZINC000008236288	425664884	/nfs/dbraw/zinc/66/48/84/425664884.db2.gz	YNZCXRNZEXCJEH-NIZNLAEJSA-N	-1	3	312.778	2.639	40	30		DFEBHM
CCOc1cc(/C=N/[O-])cc(I)c1OC	ZINC000013747722	425762211	/nfs/dbraw/zinc/76/22/11/425762211.db2.gz	PVXOWUOVYXNGSI-WUXMJOGZSA-N	-1	3	321.114	2.507	40	30		DFEBHM
CCCc1cc(=O)[n-]c(NC(=N)Nc2ccc(C)c(Cl)c2)n1	ZINC000013634076	521341611	/nfs/dbraw/zinc/34/16/11/521341611.db2.gz	QZLKSGRWIZJYDG-UHFFFAOYSA-N	-1	3	319.796	2.743	40	30		DFEBHM
N#Cc1ccc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2F)c(F)c1	ZINC000009141718	257217991	/nfs/dbraw/zinc/21/79/91/257217991.db2.gz	JVYILPDSRHHERP-UHFFFAOYSA-N	-1	3	303.224	2.997	40	30		DFEBHM
COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1cccc(C)c1	ZINC000409007940	257224712	/nfs/dbraw/zinc/22/47/12/257224712.db2.gz	SCWRQZWZCJKJQM-ZDLGFXPLSA-N	-1	3	314.341	2.829	40	30		DFEBHM
CCOC(=O)c1c([O-])coc1Nc1ccc(Cl)cc1Cl	ZINC000001617104	425582292	/nfs/dbraw/zinc/58/22/92/425582292.db2.gz	NLUKOOMFZYOJTP-UHFFFAOYSA-N	-1	3	316.140	2.779	40	30		DFEBHM
CC1(C)CC(=O)C(=C2C=C([O-])N(c3ccccc3)C2O)C(=O)C1	ZINC000008020127	276099482	/nfs/dbraw/zinc/09/94/82/276099482.db2.gz	WHOLAVRGYNNUEK-GFCCVEGCSA-N	-1	3	313.353	2.767	40	30		DFEBHM
O=C1[N-]/C(=N/N=C\c2ccco2)S[C@@H]1Cc1ccc(F)cc1	ZINC000004866448	181165767	/nfs/dbraw/zinc/16/57/67/181165767.db2.gz	WGLAEYIBRKYEBZ-ZLYHGVDXSA-N	-1	3	317.345	2.583	40	30		DFEBHM
O=S(=O)(/N=C/c1ccccc1[O-])Oc1ccc(Cl)cc1	ZINC000016449075	182045204	/nfs/dbraw/zinc/04/52/04/182045204.db2.gz	AVNIUMWFQRYEJV-OQLLNIDSSA-N	-1	3	311.746	2.788	40	30		DFEBHM
CC(C)(C)C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2	ZINC000008555958	425670444	/nfs/dbraw/zinc/67/04/44/425670444.db2.gz	GYAJOQLLDSLLBG-UHFFFAOYSA-N	-1	3	307.444	2.968	40	30		DFEBHM
Cc1cnccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000079029286	185147510	/nfs/dbraw/zinc/14/75/10/185147510.db2.gz	YTCYFZNRQGTKBY-UHFFFAOYSA-N	-1	3	307.762	2.716	40	30		DFEBHM
CCN(c1ccc([O-])cc1)S(=O)(=O)c1cccc(C)c1C#N	ZINC000193347571	201036172	/nfs/dbraw/zinc/03/61/72/201036172.db2.gz	YJKZOXJJFVBOHK-UHFFFAOYSA-N	-1	3	316.382	2.788	40	30		DFEBHM
N#CC(=C([O-])c1cnn(Cc2ccccc2)c1)c1ccc(F)cn1	ZINC000078984892	399005724	/nfs/dbraw/zinc/00/57/24/399005724.db2.gz	IFJZFBMCNASQFV-MRXNPFEDSA-N	-1	3	320.327	2.956	40	30		DFEBHM
CCS(=O)(=O)C/C(=N/[O-])c1ccc(-c2ccccc2)cc1	ZINC000096524454	426439682	/nfs/dbraw/zinc/43/96/82/426439682.db2.gz	QQPVZGJTGAPLQY-MSUUIHNZSA-N	-1	3	303.383	2.967	40	30		DFEBHM
COc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1[O-]	ZINC000409250587	257220049	/nfs/dbraw/zinc/22/00/49/257220049.db2.gz	XKVMUJFOESXNOF-UYRXBGFRSA-N	-1	3	312.369	2.988	40	30		DFEBHM
COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1[O-]	ZINC000408749464	257226898	/nfs/dbraw/zinc/22/68/98/257226898.db2.gz	HALJBQQAZDNNLM-SOFYXZRVSA-N	-1	3	322.708	2.803	40	30		DFEBHM
CC([O-])=C(N=Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1	ZINC000016138731	425785494	/nfs/dbraw/zinc/78/54/94/425785494.db2.gz	RZVAJHZKNJAZSN-OBGWFSINSA-N	-1	3	320.345	2.614	40	30		DFEBHM
CC(=O)/C(=N\[N-]c1ccc(F)cc1)S(=O)(=O)c1ccccc1	ZINC000016138731	425785499	/nfs/dbraw/zinc/78/54/99/425785499.db2.gz	RZVAJHZKNJAZSN-OBGWFSINSA-N	-1	3	320.345	2.614	40	30		DFEBHM
Cc1nc2c(c(=O)[n-]1)[C@@H](c1cccs1)C1=C(CCCC1=O)O2	ZINC000072408126	426015668	/nfs/dbraw/zinc/01/56/68/426015668.db2.gz	ZXDOJAZMUPBJDZ-ZDUSSCGKSA-N	-1	3	314.366	2.671	40	30		DFEBHM
Cn1c2ccccc2nc1C(C#N)=N[N-]c1ccccc1[N+](=O)[O-]	ZINC000004531177	181120490	/nfs/dbraw/zinc/12/04/90/181120490.db2.gz	GHDPWUNXMMEQNC-DEDYPNTBSA-N	-1	3	320.312	2.821	40	30		DFEBHM
O=C(/C=C1\C(=O)[N-]c2c1cccc2[N+](=O)[O-])c1ccc(F)cc1	ZINC000005866062	181291199	/nfs/dbraw/zinc/29/11/99/181291199.db2.gz	RUDBVUABEPKUKQ-WQLSENKSSA-N	-1	3	312.256	2.952	40	30		DFEBHM
O=C1[N-]/C(=N/N=C\c2cccs2)S[C@@H]1Cc1ccccc1	ZINC000019370526	182119991	/nfs/dbraw/zinc/11/99/91/182119991.db2.gz	WFPGZVGOMMUMII-YDRQLGOLSA-N	-1	3	315.423	2.912	40	30		DFEBHM
Cc1ccc(/C(CN2CCN(c3ccccc3)CC2)=N/[O-])cc1	ZINC000017377671	425787506	/nfs/dbraw/zinc/78/75/06/425787506.db2.gz	GULZEOQHMYHUHT-FMQUCBEESA-N	-1	3	309.413	2.996	40	30		DFEBHM
C=CCSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1	ZINC000006739760	519091202	/nfs/dbraw/zinc/09/12/02/519091202.db2.gz	ACADUMIPSDNTCR-UHFFFAOYSA-N	-1	3	322.371	2.977	40	30		DFEBHM
O=C1CS/C(=N\N=C\c2ccccc2[O-])N1[C@H]1C=CCCC1	ZINC000005897787	181294207	/nfs/dbraw/zinc/29/42/07/181294207.db2.gz	QECWKZRSMLVZKZ-AQZCQDQHSA-N	-1	3	315.398	2.766	40	30		DFEBHM
C=CCN1C(=O)N/C(=C/c2cc(Cl)c([O-])c(OCC)c2)C1=O	ZINC000409141972	257221999	/nfs/dbraw/zinc/22/19/99/257221999.db2.gz	KKQNVFGZLVFSKE-YRNVUSSQSA-N	-1	3	322.748	2.523	40	30		DFEBHM
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1ccccc1	ZINC000102880429	425930107	/nfs/dbraw/zinc/93/01/07/425930107.db2.gz	XEYHZVXLZFYBDU-ZROIWOOFSA-N	-1	3	309.281	2.726	40	30		DFEBHM
C[C@H](/C(=N/[O-])c1ccc(-c2ccccc2)cc1)S(C)(=O)=O	ZINC000096524478	426439365	/nfs/dbraw/zinc/43/93/65/426439365.db2.gz	BERNTJSWEZOXIG-WGKGOADCSA-N	-1	3	303.383	2.965	40	30		DFEBHM
O=C(CCC=C1CCN(C(=O)OCc2ccccc2)CC1)N[O-]	ZINC000257238835	427321792	/nfs/dbraw/zinc/32/17/92/427321792.db2.gz	HMSGBLMDSYYYOB-UHFFFAOYSA-N	-1	3	318.373	2.631	40	30		DFEBHM
N#CC(=C([O-])c1cnn(Cc2ccccc2)c1)c1ccc(F)cn1	ZINC000078984888	399005688	/nfs/dbraw/zinc/00/56/88/399005688.db2.gz	IFJZFBMCNASQFV-INIZCTEOSA-N	-1	3	320.327	2.956	40	30		DFEBHM
N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)(F)F)[n-]1	ZINC000078406602	426169144	/nfs/dbraw/zinc/16/91/44/426169144.db2.gz	BCUCVRYGCMIRPZ-UHFFFAOYSA-N	-1	3	315.236	2.755	40	30		DFEBHM
N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(C(F)(F)F)n[n-]1	ZINC000078406602	426169147	/nfs/dbraw/zinc/16/91/47/426169147.db2.gz	BCUCVRYGCMIRPZ-UHFFFAOYSA-N	-1	3	315.236	2.755	40	30		DFEBHM
COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc(Cl)c1[O-]	ZINC000005910744	181296031	/nfs/dbraw/zinc/29/60/31/181296031.db2.gz	BNYLRVDDGVANLE-WDZFZDKYSA-N	-1	3	319.748	2.569	40	30		DFEBHM
COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000137777063	398876813	/nfs/dbraw/zinc/87/68/13/398876813.db2.gz	NHFONEIHPABHRY-ZDLGFXPLSA-N	-1	3	314.341	2.829	40	30		DFEBHM
CCCCC/C(C)=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016969773	182067333	/nfs/dbraw/zinc/06/73/33/182067333.db2.gz	WTFVUVDDKLXJLH-SDNWHVSQSA-N	-1	3	313.379	2.829	40	30		DFEBHM
CCOC(=O)C(=N[N-]c1ccc(Cl)cc1Cl)C(C)=O	ZINC000003157170	425610343	/nfs/dbraw/zinc/61/03/43/425610343.db2.gz	DEVRAPNAMQSVDB-LFIBNONCSA-N	-1	3	303.145	2.913	40	30		DFEBHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccnc1	ZINC000000808046	425573304	/nfs/dbraw/zinc/57/33/04/425573304.db2.gz	YBCYLXRCPDEWHS-INIZCTEOSA-N	-1	3	308.337	2.879	40	30		DFEBHM
CC/N=C1/SC(CC(=O)[O-])C(=O)N1c1ccc(Cl)cc1	ZINC000008236286	425664863	/nfs/dbraw/zinc/66/48/63/425664863.db2.gz	YNZCXRNZEXCJEH-FIKMJJSBSA-N	-1	3	312.778	2.639	40	30		DFEBHM
Cc1ccc(C)c(NN=C(C#N)c2nc3ccccc3c(=O)[n-]2)c1	ZINC000104824333	425965012	/nfs/dbraw/zinc/96/50/12/425965012.db2.gz	FSDOKOQYUPEBLV-XQNSMLJCSA-N	-1	3	317.352	2.880	40	30		DFEBHM
Cc1nc2c(c(=O)[n-]1)[C@H](c1cccs1)C1=C(CCCC1=O)O2	ZINC000072408127	426015721	/nfs/dbraw/zinc/01/57/21/426015721.db2.gz	ZXDOJAZMUPBJDZ-CYBMUJFWSA-N	-1	3	314.366	2.671	40	30		DFEBHM
CCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2	ZINC000000570378	278569230	/nfs/dbraw/zinc/56/92/30/278569230.db2.gz	BXQUKRIOMWGPFR-QMMMGPOBSA-N	-1	3	307.444	2.968	40	30		DFEBHM
COc1cc([O-])c(C=NNc2ccc([N+](=O)[O-])cc2)c(OC)c1	ZINC000006627339	181362433	/nfs/dbraw/zinc/36/24/33/181362433.db2.gz	GSDHUICOORKNQI-CXUHLZMHSA-N	-1	3	317.301	2.764	40	30		DFEBHM
O=C(c1ccco1)C1=C([O-])C(=O)N[C@H]1c1ccccc1Cl	ZINC000000808102	425571931	/nfs/dbraw/zinc/57/19/31/425571931.db2.gz	AQEJYWUWXAIUAR-LBPRGKRZSA-N	-1	3	303.701	2.799	40	30		DFEBHM
O=C(c1ccco1)C1=C([O-])C(=O)N[C@@H]1c1ccc(Cl)cc1	ZINC000000808101	425572761	/nfs/dbraw/zinc/57/27/61/425572761.db2.gz	UWIKXXQODCLCGN-GFCCVEGCSA-N	-1	3	303.701	2.799	40	30		DFEBHM
[O-]c1ccccc1/C=N/NC(=S)Nc1ccc(F)cc1F	ZINC000003264630	425613157	/nfs/dbraw/zinc/61/31/57/425613157.db2.gz	WYLREGQMYQXORN-CAOOACKPSA-N	-1	3	307.325	2.991	40	30		DFEBHM
[O-]c1cc(O)ccc1C=NN1C(=S)N=NC1C1CCCCC1	ZINC000253616954	427219261	/nfs/dbraw/zinc/21/92/61/427219261.db2.gz	FZOSBVTXMFUPRU-UHFFFAOYSA-N	-1	3	318.402	2.908	40	30		DFEBHM
Cc1cccc(NC(=N)Nc2nc(-c3ccccc3)cc(=O)[n-]2)c1	ZINC000017054917	182072719	/nfs/dbraw/zinc/07/27/19/182072719.db2.gz	AUAHWBMUVNWUSI-UHFFFAOYSA-N	-1	3	319.368	2.804	40	30		DFEBHM
CCOc1c(I)cc(/C=N\[O-])cc1OC	ZINC000100250274	426481625	/nfs/dbraw/zinc/48/16/25/426481625.db2.gz	ZOFIOUCNSFEQLS-SDQBBNPISA-N	-1	3	321.114	2.507	40	30		DFEBHM
CCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000000570379	278569098	/nfs/dbraw/zinc/56/90/98/278569098.db2.gz	BXQUKRIOMWGPFR-MRVPVSSYSA-N	-1	3	307.444	2.968	40	30		DFEBHM
[O-]c1ccccc1/C=N/NC(=S)N[C@@H]1CCc2ccccc21	ZINC000001709415	425584352	/nfs/dbraw/zinc/58/43/52/425584352.db2.gz	IRDJTJSJVKIYOP-CLXYIWAZSA-N	-1	3	311.410	2.878	40	30		DFEBHM
C[C@@H](/C(=N/[O-])c1ccc(-c2ccccc2)cc1)S(C)(=O)=O	ZINC000096524477	426439285	/nfs/dbraw/zinc/43/92/85/426439285.db2.gz	BERNTJSWEZOXIG-ICDILTBESA-N	-1	3	303.383	2.965	40	30		DFEBHM
CN(c1cccc(/N=C/c2ccccc2[O-])c1)S(C)(=O)=O	ZINC000019855646	398408417	/nfs/dbraw/zinc/40/84/17/398408417.db2.gz	HLVITQBEQJQRSI-LFIBNONCSA-N	-1	3	304.371	2.539	40	30		DFEBHM
[O-]c1ccccc1/C=N/NC(=S)N[C@H]1CCc2ccccc21	ZINC000016919353	182064315	/nfs/dbraw/zinc/06/43/15/182064315.db2.gz	IRDJTJSJVKIYOP-LZNAANCOSA-N	-1	3	311.410	2.878	40	30		DFEBHM
O=C1[N-]/C(=N/N=C\c2cccs2)S[C@H]1Cc1ccccc1	ZINC000019370528	182119932	/nfs/dbraw/zinc/11/99/32/182119932.db2.gz	WFPGZVGOMMUMII-ATTDUZETSA-N	-1	3	315.423	2.912	40	30		DFEBHM
O=C1N/C(=N\N=C\c2ccccc2[O-])S/C1=C\c1ccccc1	ZINC000059488907	184139179	/nfs/dbraw/zinc/13/91/79/184139179.db2.gz	COZGVKSSVJSRTP-ODXRKRKHSA-N	-1	3	323.377	2.986	40	30		DFEBHM
CCOC(=O)CC(C)N=Nc1nc2ccccc2[n-]c1=S	ZINC000255188446	427247111	/nfs/dbraw/zinc/24/71/11/427247111.db2.gz	JWPFYPCRFCOHMY-RQZCQDPDSA-N	-1	3	304.375	2.660	40	30		DFEBHM
Cc1cc(OCC(=O)Nc2n[n-]c(-c3ccccc3F)n2)no1	ZINC000078775175	525357160	/nfs/dbraw/zinc/35/71/60/525357160.db2.gz	JGCAMFAJDJPBGB-UHFFFAOYSA-N	-1	3	317.280	2.574	40	30		DFEBHM
CCCCC/C(C)=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000004523318	181119322	/nfs/dbraw/zinc/11/93/22/181119322.db2.gz	WTFVUVDDKLXJLH-KAMYIIQDSA-N	-1	3	313.379	2.829	40	30		DFEBHM
C=CC[N-]C(=S)OCCN1CCCC[C@@H]1c1cccnc1	ZINC000005631258	181266241	/nfs/dbraw/zinc/26/62/41/181266241.db2.gz	NWCSVYHOADOQOS-OAHLLOKOSA-N	-1	3	305.447	2.686	40	30	biogenic,in-vitro	DFEBHM
COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1[O-]	ZINC000409093987	257223602	/nfs/dbraw/zinc/22/36/02/257223602.db2.gz	CEAYONRXUDFNGN-FRKPEAEDSA-N	-1	3	322.708	2.803	40	30		DFEBHM
Nc1nnc(-c2cccc(/N=C/c3ccc(O)c([O-])c3)c2)s1	ZINC000408718514	428675644	/nfs/dbraw/zinc/67/56/44/428675644.db2.gz	UBNLGUHBWBBXSY-CAOOACKPSA-N	-1	3	312.354	2.949	40	30		DFEBHM
CSC(=S)N/N=C/c1cc(Br)ccc1[O-]	ZINC000005527648	181254009	/nfs/dbraw/zinc/25/40/09/181254009.db2.gz	OLBXCKDZGAFSHV-VZUCSPMQSA-N	-1	3	305.222	2.726	40	30		DFEBHM
COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccccc1F	ZINC000409375484	257220213	/nfs/dbraw/zinc/22/02/13/257220213.db2.gz	LLWLVCGIXWRISL-NVMNQCDNSA-N	-1	3	318.304	2.660	40	30		DFEBHM
O=C(c1ccco1)C1=C([O-])C(=O)N[C@H]1c1ccc(Cl)cc1	ZINC000000808099	425573210	/nfs/dbraw/zinc/57/32/10/425573210.db2.gz	UWIKXXQODCLCGN-LBPRGKRZSA-N	-1	3	303.701	2.799	40	30		DFEBHM
CCOc1cc(/C=N/[O-])ccc1OCC(=O)Nc1ccccc1	ZINC000013747196	425762163	/nfs/dbraw/zinc/76/21/63/425762163.db2.gz	UFFNFOOOKGPGFL-WOJGMQOQSA-N	-1	3	314.341	2.911	40	30		DFEBHM
N#Cc1ccc(Sc2nnc(C(F)(F)F)[n-]2)c([N+](=O)[O-])c1	ZINC000078406554	426169729	/nfs/dbraw/zinc/16/97/29/426169729.db2.gz	VIFLZCSWORNPEC-UHFFFAOYSA-N	-1	3	315.236	2.755	40	30		DFEBHM
N#Cc1ccc(Sc2nc(C(F)(F)F)n[n-]2)c([N+](=O)[O-])c1	ZINC000078406554	426169730	/nfs/dbraw/zinc/16/97/30/426169730.db2.gz	VIFLZCSWORNPEC-UHFFFAOYSA-N	-1	3	315.236	2.755	40	30		DFEBHM