smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC=CC(=CC([O-])(C(F)(F)F)C(F)(F)F)NNC(N)=S	ZINC000017222922	406883507	/nfs/dbraw/zinc/88/35/07/406883507.db2.gz	OTWWVVZYHILMOL-JTYLTTRESA-N	-1	1	323.262	1.998	40	30		DDEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(CC)c2C)C(=O)[N-]C1=S	ZINC000408960012	418811846	/nfs/dbraw/zinc/81/18/46/418811846.db2.gz	BSUVRYPVQIIJQD-UKTHLTGXSA-N	-1	1	317.414	1.938	40	30		DDEBMM
COC1=CC(=O)C([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)=CC1=O	ZINC000001678406	406675258	/nfs/dbraw/zinc/67/52/58/406675258.db2.gz	LALMIDHSHXJNPR-ZDUSSCGKSA-N	-1	1	316.265	1.040	40	30		DDEBMM
CC(O)=C(N=Nc1ccccc1C(=O)[O-])C(=O)C(F)(F)F	ZINC000005377901	181236572	/nfs/dbraw/zinc/23/65/72/181236572.db2.gz	QKPBQGKQDMFUMN-RQZCQDPDSA-N	-1	1	302.208	1.873	40	30		DDEBMM
C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c(=C)[n-]c1=O	ZINC000014612873	406876354	/nfs/dbraw/zinc/87/63/54/406876354.db2.gz	GVVVEKSVCAGUTP-GDNBJRDFSA-N	-1	1	321.380	1.247	40	30	biogenic,in-vitro	DDEBMM
COc1ccc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000028050452	523458191	/nfs/dbraw/zinc/45/81/91/523458191.db2.gz	IXAFTOCVNVDRDI-IXIHQHOXSA-N	-1	1	307.331	1.091	40	30		DDEBMM
C[C@H](C(=O)[O-])C1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	ZINC000004537275	181120749	/nfs/dbraw/zinc/12/07/49/181120749.db2.gz	ZPVDVGHNEAXSRS-JWVXARRXSA-N	-1	1	317.370	1.994	40	30		DDEBMM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc(-c2ccccc2)cc1	ZINC000096524635	407274211	/nfs/dbraw/zinc/27/42/11/407274211.db2.gz	BJMWMKIPWPBRJL-MWWIPNPYSA-N	-1	1	319.382	1.937	40	30		DDEBMM
Cc1n[nH]c(=S)n(N=Cc2ccc([O-])c([N+](=O)[O-])c2)c1=O	ZINC000008228286	352132325	/nfs/dbraw/zinc/13/23/25/352132325.db2.gz	PJCCPJGVOPCHIY-LFYBBSHMSA-N	-1	1	307.291	1.105	40	30		DDEBMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C(=O)OC)cc1	ZINC000002516835	406690646	/nfs/dbraw/zinc/69/06/46/406690646.db2.gz	ZLNXHCAHLBRDBT-UHFFFAOYSA-N	-1	1	314.363	1.466	40	30		DDEBMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(C(=O)OC)cc1	ZINC000002516835	406690652	/nfs/dbraw/zinc/69/06/52/406690652.db2.gz	ZLNXHCAHLBRDBT-UHFFFAOYSA-N	-1	1	314.363	1.466	40	30		DDEBMM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2ccccn2)[C@H]1SC	ZINC000062716339	257129017	/nfs/dbraw/zinc/12/90/17/257129017.db2.gz	BSWIQNLHIWTUOO-OAHLLOKOSA-N	-1	1	320.370	1.587	40	30		DDEBMM
Cc1cc(=O)[n-]c(NN[C@@H](C#N)c2cccc([N+](=O)[O-])c2)n1	ZINC000016958266	182066375	/nfs/dbraw/zinc/06/63/75/182066375.db2.gz	CGYXMHLQQIDFEK-NSHDSACASA-N	-1	1	300.278	1.168	40	30		DDEBMM
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2C)C(=O)[N-]C1=S	ZINC000408903746	418811570	/nfs/dbraw/zinc/81/15/70/418811570.db2.gz	YFZNMBYYSGWUFE-UKTHLTGXSA-N	-1	1	316.382	1.816	40	30		DDEBMM
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S	ZINC000408963229	418811573	/nfs/dbraw/zinc/81/15/73/418811573.db2.gz	BABRZVOAMWLRNK-DHZHZOJOSA-N	-1	1	317.326	1.408	40	30		DDEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2c[nH]cn2)cc1	ZINC000005929545	181297478	/nfs/dbraw/zinc/29/74/78/181297478.db2.gz	FQSKBIRASYBLEL-UHFFFAOYSA-N	-1	1	308.363	1.153	40	30		DDEBMM
Cc1ccc(S(=O)(=O)N=C([O-])NCCc2c[nH]cn2)cc1	ZINC000005929545	181297481	/nfs/dbraw/zinc/29/74/81/181297481.db2.gz	FQSKBIRASYBLEL-UHFFFAOYSA-N	-1	1	308.363	1.153	40	30		DDEBMM
COc1ccc([C@@H](C#N)NNc2nc(C)cc(=O)[n-]2)cc1OC	ZINC000017219213	182079740	/nfs/dbraw/zinc/07/97/40/182079740.db2.gz	XHWDDXCYHBUILD-LLVKDONJSA-N	-1	1	315.333	1.277	40	30		DDEBMM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2cccnc2)[C@@H]1SC	ZINC000062716342	257128661	/nfs/dbraw/zinc/12/86/61/257128661.db2.gz	JYUHFPGJCOHWHV-HNNXBMFYSA-N	-1	1	320.370	1.587	40	30		DDEBMM
COc1ccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)cc1OC	ZINC000016227284	352158036	/nfs/dbraw/zinc/15/80/36/352158036.db2.gz	AJVKTLOAWPRDCB-UHFFFAOYSA-N	-1	1	314.305	1.109	40	30		DDEBMM
Cc1cc(=O)[n-]c(NN[C@H](C#N)c2cccc([N+](=O)[O-])c2)n1	ZINC000017219211	182079796	/nfs/dbraw/zinc/07/97/96/182079796.db2.gz	CGYXMHLQQIDFEK-LLVKDONJSA-N	-1	1	300.278	1.168	40	30		DDEBMM
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1	ZINC000008300022	483917977	/nfs/dbraw/zinc/91/79/77/483917977.db2.gz	LKCLIPCSEFWUET-RWMBFGLXSA-N	-1	1	312.460	1.923	40	30	biogenic,in-vitro	DDEBMM
Cc1cc(=O)[n-]c(NN[C@@H](C#N)c2ccc([N+](=O)[O-])cc2)n1	ZINC000016958265	182066703	/nfs/dbraw/zinc/06/67/03/182066703.db2.gz	PTBDVVMAPRZZJE-NSHDSACASA-N	-1	1	300.278	1.168	40	30		DDEBMM
C=CCn1c([C@@H](CO)NC(=O)c2ccccc2)n[n-]c1=S	ZINC000085400202	407099654	/nfs/dbraw/zinc/09/96/54/407099654.db2.gz	BRBLQLWWQILUAL-LLVKDONJSA-N	-1	1	304.375	1.590	40	30		DDEBMM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2ccccn2)[C@@H]1SC	ZINC000062716340	257128803	/nfs/dbraw/zinc/12/88/03/257128803.db2.gz	BSWIQNLHIWTUOO-HNNXBMFYSA-N	-1	1	320.370	1.587	40	30		DDEBMM
O=C(C(Cl)=N[N-]c1ccccc1[N+](=O)[O-])N1CCOCC1	ZINC000100497187	407307842	/nfs/dbraw/zinc/30/78/42/407307842.db2.gz	NMAAPZJKHAQJDF-PTNGSMBKSA-N	-1	1	312.713	1.418	40	30		DDEBMM
C[C@@H]1CCC[C@H]2O[C@@H]2C(=O)c2c(O)cc([O-])cc2CC(=O)O1	ZINC000031161549	406937491	/nfs/dbraw/zinc/93/74/91/406937491.db2.gz	BVDHPBILFRQGEC-MWIPSJNNSA-N	-1	1	306.314	1.706	40	30	biogenic,in-vitro	DDEBMM
CSCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000001726553	525443484	/nfs/dbraw/zinc/44/34/84/525443484.db2.gz	QHASMUPCEGPUCH-UHFFFAOYSA-N	-1	1	302.421	1.940	40	30		DDEBMM
CSCCCNC([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000001726553	525443489	/nfs/dbraw/zinc/44/34/89/525443489.db2.gz	QHASMUPCEGPUCH-UHFFFAOYSA-N	-1	1	302.421	1.940	40	30		DDEBMM
CCc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000003095120	406710300	/nfs/dbraw/zinc/71/03/00/406710300.db2.gz	ZJBUJHKCXJZNDR-UXYFDLPDSA-N	-1	1	305.359	1.645	40	30		DDEBMM
C/C(=N/N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(C)cc1	ZINC000009189433	406804364	/nfs/dbraw/zinc/80/43/64/406804364.db2.gz	IVSAGKFBYKIPEQ-RCEBRVLHSA-N	-1	1	305.359	1.781	40	30		DDEBMM
CCOc1ccc(Br)cc1CN=Nc1nn[n-]n1	ZINC000006790865	181389803	/nfs/dbraw/zinc/38/98/03/181389803.db2.gz	GHMRSZMKUJXWSL-WUXMJOGZSA-N	-1	1	311.143	1.807	40	30		DDEBMM
CS[C@@H]1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716233	257129192	/nfs/dbraw/zinc/12/91/92/257129192.db2.gz	JPUCYPZSQWFTKK-CQSZACIVSA-N	-1	1	306.343	1.197	40	30		DDEBMM
O=C([O-])c1ccccc1NC(=O)C[n+]1cccc(/C=N\[O-])c1	ZINC000033344600	526396760	/nfs/dbraw/zinc/39/67/60/526396760.db2.gz	BEXNRVDDJGADNC-PXNMLYILSA-O	-1	1	300.294	1.119	40	30		DDEBMM
C=CCc1c(C)nc(N2CCN(C(=O)OCC)CC2)[n-]c1=O	ZINC000013611851	406864128	/nfs/dbraw/zinc/86/41/28/406864128.db2.gz	KOBOCJMCUBSFOH-UHFFFAOYSA-N	-1	1	306.366	1.085	40	30		DDEBMM
C#CCn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21	ZINC000408908031	418811504	/nfs/dbraw/zinc/81/15/04/418811504.db2.gz	ALZLZOAOCBBPFC-UKTHLTGXSA-N	-1	1	323.377	1.531	40	30		DDEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)C(=O)[N-]C1=S	ZINC000219414697	539264757	/nfs/dbraw/zinc/26/47/57/539264757.db2.gz	RWWXTHLHWNTTQV-XYOKQWHBSA-N	-1	1	303.387	1.455	40	30		DDEBMM
C[C@@H](C(=O)[O-])C1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	ZINC000004537281	181120916	/nfs/dbraw/zinc/12/09/16/181120916.db2.gz	ZPVDVGHNEAXSRS-IKVQXMTKSA-N	-1	1	317.370	1.994	40	30		DDEBMM
CCCCCCCCS(=O)(=O)c1nc(NC(C)=O)n[n-]1	ZINC000103764369	407343248	/nfs/dbraw/zinc/34/32/48/407343248.db2.gz	RJUQGTFAYNPFAQ-UHFFFAOYSA-N	-1	1	302.400	1.897	40	30		DDEBMM
CCCCCCCCS(=O)(=O)c1n[n-]c(NC(C)=O)n1	ZINC000103764369	407343249	/nfs/dbraw/zinc/34/32/49/407343249.db2.gz	RJUQGTFAYNPFAQ-UHFFFAOYSA-N	-1	1	302.400	1.897	40	30		DDEBMM
CS[C@H]1C(C(=O)C2CC2)C(=CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716444	257129168	/nfs/dbraw/zinc/12/91/68/257129168.db2.gz	KVTVRTFCDQOQAJ-HNNXBMFYSA-N	-1	1	311.403	1.924	40	30		DDEBMM
C[C@H](C(=O)[O-])C1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	ZINC000004537278	181121175	/nfs/dbraw/zinc/12/11/75/181121175.db2.gz	ZPVDVGHNEAXSRS-CVZYGBAPSA-N	-1	1	317.370	1.994	40	30		DDEBMM
CCOC(=O)[C@@H](C#N)[C@@H](c1cccnc1)C1N=C(C)N=C1[O-]	ZINC000000125541	406624094	/nfs/dbraw/zinc/62/40/94/406624094.db2.gz	NNOKZEKOXJCBCU-NWDGAFQWSA-N	-1	1	300.318	1.654	40	30		DDEBMM
C[C@H]1CCC[C@@H]2O[C@H]2C(=O)c2c(O)cc([O-])cc2CC(=O)O1	ZINC000034268489	406963819	/nfs/dbraw/zinc/96/38/19/406963819.db2.gz	BVDHPBILFRQGEC-YYDSMBMDSA-N	-1	1	306.314	1.706	40	30	biogenic,in-vitro	DDEBMM
Br[C@]12C[C@H]3C[C@H](C[C@@H](C1)C3N=Nc1nn[n-]n1)C2	ZINC000217399341	407500730	/nfs/dbraw/zinc/50/07/30/407500730.db2.gz	ILJKSMXXLBSGCP-JBJIOVEBSA-N	-1	1	311.187	1.941	40	30		DDEBMM
CCOc1ccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)cc1O	ZINC000006420026	520854572	/nfs/dbraw/zinc/85/45/72/520854572.db2.gz	LZJKEEJKIIZQSH-UBKPWBPPSA-N	-1	1	314.305	1.197	40	30		DDEBMM
C=CCn1c([C@H](CO)NC(=O)c2ccccc2)n[n-]c1=S	ZINC000085400203	407099799	/nfs/dbraw/zinc/09/97/99/407099799.db2.gz	BRBLQLWWQILUAL-NSHDSACASA-N	-1	1	304.375	1.590	40	30		DDEBMM
C[C@@H]1CCC[C@@H]2O[C@@H]2C(=O)c2c(O)cc([O-])cc2CC(=O)O1	ZINC000031161545	287428346	/nfs/dbraw/zinc/42/83/46/287428346.db2.gz	BVDHPBILFRQGEC-CVKUXFQVSA-N	-1	1	306.314	1.706	40	30	biogenic,in-vitro	DDEBMM
CCS[C@@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716269	257129269	/nfs/dbraw/zinc/12/92/69/257129269.db2.gz	PLVKICLSSOXVTB-CQSZACIVSA-N	-1	1	309.343	1.785	40	30		DDEBMM
C=CCN1C(=O)/C(=C\c2cccc(OC)c2O)C(=O)[N-]C1=S	ZINC000408903740	418811409	/nfs/dbraw/zinc/81/14/09/418811409.db2.gz	YCOFGVMRDOTJTQ-NTMALXAHSA-N	-1	1	318.354	1.214	40	30		DDEBMM
C=CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)C(=O)[N-]C1=S	ZINC000000441009	406648241	/nfs/dbraw/zinc/64/82/41/406648241.db2.gz	RZDBTRJQEGDAEV-JXMROGBWSA-N	-1	1	318.354	1.214	40	30		DDEBMM
O=C1c2c(cc([O-])cc2O)O/C1=C\c1cc(O)c(O)c(O)c1	ZINC000004097698	181072765	/nfs/dbraw/zinc/07/27/65/181072765.db2.gz	ACAAVKGSTVOIQB-BASWHVEKSA-N	-1	1	302.238	1.831	40	30	biogenic,in-vitro	DDEBMM
CCOC(=O)[C@H](C#N)[C@@H](c1cccnc1)C1N=C(C)N=C1[O-]	ZINC000000125553	406622626	/nfs/dbraw/zinc/62/26/26/406622626.db2.gz	NNOKZEKOXJCBCU-VXGBXAGGSA-N	-1	1	300.318	1.654	40	30		DDEBMM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1	ZINC000408913157	418811224	/nfs/dbraw/zinc/81/12/24/418811224.db2.gz	SUPDLJCMVKJHSG-FMIVXFBMSA-N	-1	1	302.355	1.508	40	30		DDEBMM
CCS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716270	257128653	/nfs/dbraw/zinc/12/86/53/257128653.db2.gz	PLVKICLSSOXVTB-AWEZNQCLSA-N	-1	1	309.343	1.785	40	30		DDEBMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(C#N)cc2)n1	ZINC000006295186	181327196	/nfs/dbraw/zinc/32/71/96/181327196.db2.gz	HLFHJSDHOGQTTQ-UHFFFAOYSA-N	-1	1	300.343	1.681	40	30		DDEBMM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000005006492	181188907	/nfs/dbraw/zinc/18/89/07/181188907.db2.gz	SDBXYTMNLBAMIS-UHFFFAOYSA-N	-1	1	304.689	1.101	40	30		DDEBMM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000005006492	181188908	/nfs/dbraw/zinc/18/89/08/181188908.db2.gz	SDBXYTMNLBAMIS-UHFFFAOYSA-N	-1	1	304.689	1.101	40	30		DDEBMM
C=CCn1c(CCC2N=NC(=S)N2CC=C)n[n-]c1=S	ZINC000006614132	181361465	/nfs/dbraw/zinc/36/14/65/181361465.db2.gz	VOMBVZNYFCPMQY-UHFFFAOYSA-N	-1	1	308.436	1.978	40	30		DDEBMM
CS[C@@H]1C(C(=O)c2cccnc2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716235	257128658	/nfs/dbraw/zinc/12/86/58/257128658.db2.gz	BBMIJGDEQFXTFT-CQSZACIVSA-N	-1	1	306.343	1.197	40	30		DDEBMM
CCS[C@@H]1C(C(=O)c2cccnc2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716299	257129223	/nfs/dbraw/zinc/12/92/23/257129223.db2.gz	ODORYRXNNLMBGR-OAHLLOKOSA-N	-1	1	320.370	1.587	40	30		DDEBMM
CN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)C(=O)[N-]C1=S	ZINC000409380082	418813026	/nfs/dbraw/zinc/81/30/26/418813026.db2.gz	HCFAYOLWBIIVGY-XYOKQWHBSA-N	-1	1	324.365	1.421	40	30		DDEBMM
CCOc1ccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)cc1O	ZINC000033579225	520856696	/nfs/dbraw/zinc/85/66/96/520856696.db2.gz	LZJKEEJKIIZQSH-FMQZQXMHSA-N	-1	1	314.305	1.197	40	30		DDEBMM
CC(=O)C(=Cn1ccc(=O)[n-]c1=S)C(=O)Nc1ccccc1	ZINC000005601755	181262404	/nfs/dbraw/zinc/26/24/04/181262404.db2.gz	WGINDPIBHKXBPE-XFXZXTDPSA-N	-1	1	315.354	1.601	40	30		DDEBMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)cc(OC)c1OC	ZINC000016681191	182057409	/nfs/dbraw/zinc/05/74/09/182057409.db2.gz	RPNPXVOCQOJGNS-LZYBPNLTSA-N	-1	1	318.333	1.550	40	30		DDEBMM
CCN1CCN(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)CC1	ZINC000019596924	182133407	/nfs/dbraw/zinc/13/34/07/182133407.db2.gz	VKFJFOULTDDKLW-UHFFFAOYSA-N	-1	1	311.407	1.235	40	30		DDEBMM
CCN1CCN(C([O-])=NS(=O)(=O)c2ccc(C)cc2)CC1	ZINC000019596924	182133408	/nfs/dbraw/zinc/13/34/08/182133408.db2.gz	VKFJFOULTDDKLW-UHFFFAOYSA-N	-1	1	311.407	1.235	40	30		DDEBMM
N#CCOc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000016448959	182044969	/nfs/dbraw/zinc/04/49/69/182044969.db2.gz	ZHFJNLHUJGOQHI-AATRIKPKSA-N	-1	1	314.257	1.456	40	30		DDEBMM
CCNC(=S)N/N=C/c1ccc([O-])c(Br)c1	ZINC000169884883	257216928	/nfs/dbraw/zinc/21/69/28/257216928.db2.gz	SZGQORJNQDAWSZ-AWNIVKPZSA-N	-1	1	302.197	1.973	40	30		DDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1)CC(=O)N2	ZINC000004944171	181176940	/nfs/dbraw/zinc/17/69/40/181176940.db2.gz	BCZZTDKWUXMMRQ-NSHDSACASA-N	-1	1	311.366	1.969	40	30		DDEBMM
CCS[C@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716292	257129297	/nfs/dbraw/zinc/12/92/97/257129297.db2.gz	FYRLKYUHIZZGBL-JTQLQIEISA-N	-1	1	311.281	1.440	40	30		DDEBMM
COc1ccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)cc1OC	ZINC000006694040	523450693	/nfs/dbraw/zinc/45/06/93/523450693.db2.gz	AJVKTLOAWPRDCB-UBKPWBPPSA-N	-1	1	314.305	1.109	40	30		DDEBMM
C=CCc1cc(/C=C2/NC(=S)[N-]C2=O)cc(OCC)c1O	ZINC000015012470	406879050	/nfs/dbraw/zinc/87/90/50/406879050.db2.gz	ZMWRPMNQOWZZKT-YRNVUSSQSA-N	-1	1	304.371	1.865	40	30		DDEBMM
COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)nn1	ZINC000001616425	406674511	/nfs/dbraw/zinc/67/45/11/406674511.db2.gz	XSKMTTMRVZBNSH-UHFFFAOYSA-N	-1	1	322.346	1.508	40	30		DDEBMM
COc1ccc(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)nn1	ZINC000001616425	406674516	/nfs/dbraw/zinc/67/45/16/406674516.db2.gz	XSKMTTMRVZBNSH-UHFFFAOYSA-N	-1	1	322.346	1.508	40	30		DDEBMM
Cc1n[n-]c(=S)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000008227767	352131867	/nfs/dbraw/zinc/13/18/67/352131867.db2.gz	MWMLKDWTBDMCMJ-UUILKARUSA-N	-1	1	307.291	1.768	40	30		DDEBMM
CCS[C@H]1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716298	257129135	/nfs/dbraw/zinc/12/91/35/257129135.db2.gz	FKBPNTFUNVXEFG-HNNXBMFYSA-N	-1	1	320.370	1.587	40	30		DDEBMM
CCOc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1OC	ZINC000007891670	520642256	/nfs/dbraw/zinc/64/22/56/520642256.db2.gz	NPNZHZMTBRZYGJ-CXUHLZMHSA-N	-1	1	302.334	1.932	40	30		DDEBMM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000408809404	418811146	/nfs/dbraw/zinc/81/11/46/418811146.db2.gz	NZPMSVZGYCCHCX-UHFFFAOYSA-N	-1	1	306.705	1.654	40	30		DDEBMM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000408809404	418811149	/nfs/dbraw/zinc/81/11/49/418811149.db2.gz	NZPMSVZGYCCHCX-UHFFFAOYSA-N	-1	1	306.705	1.654	40	30		DDEBMM
C[C@@H](C(=O)[O-])C1S/C(=N/N=C/C=C/c2ccccc2)NC1=O	ZINC000004537276	181121057	/nfs/dbraw/zinc/12/10/57/181121057.db2.gz	ZPVDVGHNEAXSRS-FJVJYFCLSA-N	-1	1	317.370	1.994	40	30		DDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1)CC(=O)N2	ZINC000004944170	181177063	/nfs/dbraw/zinc/17/70/63/181177063.db2.gz	BCZZTDKWUXMMRQ-LLVKDONJSA-N	-1	1	311.366	1.969	40	30		DDEBMM
C=CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)C(=O)[N-]C1=S	ZINC000408902917	418811689	/nfs/dbraw/zinc/81/16/89/418811689.db2.gz	SCRSRCMEKLIZDL-RMKNXTFCSA-N	-1	1	322.773	1.858	40	30		DDEBMM
COC1=CC(=O)C([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)=CC1=O	ZINC000066166730	184394493	/nfs/dbraw/zinc/39/44/93/184394493.db2.gz	LALMIDHSHXJNPR-CYBMUJFWSA-N	-1	1	316.265	1.040	40	30		DDEBMM
C=CCN1C(=O)C(=CN[C@H]2CCC[C@@H](C)[C@H]2C)C(=O)[N-]C1=S	ZINC000005988207	181303788	/nfs/dbraw/zinc/30/37/88/181303788.db2.gz	RHJBEELGMSBUPV-QTZUMAHLSA-N	-1	1	321.446	1.714	40	30		DDEBMM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2ccco2)[C@@H]1SC	ZINC000062716312	257128845	/nfs/dbraw/zinc/12/88/45/257128845.db2.gz	OXMNKSQQANGKEH-AWEZNQCLSA-N	-1	1	309.343	1.785	40	30		DDEBMM
Cc1cc(=O)[n-]c(NN[C@H](C#N)c2ccc([N+](=O)[O-])cc2)n1	ZINC000017219209	182079842	/nfs/dbraw/zinc/07/98/42/182079842.db2.gz	PTBDVVMAPRZZJE-LLVKDONJSA-N	-1	1	300.278	1.168	40	30		DDEBMM
CS[C@H]1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716234	257128707	/nfs/dbraw/zinc/12/87/07/257128707.db2.gz	JPUCYPZSQWFTKK-AWEZNQCLSA-N	-1	1	306.343	1.197	40	30		DDEBMM
CCOC(=O)[C@@H](C#N)[C@H](c1cccnc1)C1N=C(C)N=C1[O-]	ZINC000000125568	406622746	/nfs/dbraw/zinc/62/27/46/406622746.db2.gz	NNOKZEKOXJCBCU-RYUDHWBXSA-N	-1	1	300.318	1.654	40	30		DDEBMM
COC(=O)COc1cc(Br)c(/C=N/[O-])cc1OC	ZINC000006229629	352116431	/nfs/dbraw/zinc/11/64/31/352116431.db2.gz	BVLHZDZLYCOPEA-WLRTZDKTSA-N	-1	1	318.123	1.818	40	30		DDEBMM
N#CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000409349549	418813129	/nfs/dbraw/zinc/81/31/29/418813129.db2.gz	UGMVFEIJUSAOGM-ZZXKWVIFSA-N	-1	1	314.257	1.869	40	30		DDEBMM
COc1ccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)cc1OC	ZINC000035188407	523461013	/nfs/dbraw/zinc/46/10/13/523461013.db2.gz	AJVKTLOAWPRDCB-FMQZQXMHSA-N	-1	1	314.305	1.109	40	30		DDEBMM
Cc1ccc(S(=O)(=O)O[C@@H]2CCCN(CC(=O)[O-])C2)cc1	ZINC000079390427	185167902	/nfs/dbraw/zinc/16/79/02/185167902.db2.gz	VKXAUZHFVWAUSJ-GFCCVEGCSA-N	-1	1	313.375	1.249	40	30		DDEBMM
CCOc1ccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)cc1O	ZINC000016692764	352162477	/nfs/dbraw/zinc/16/24/77/352162477.db2.gz	LZJKEEJKIIZQSH-UHFFFAOYSA-N	-1	1	314.305	1.197	40	30		DDEBMM
CC=CC(=CC([O-])(C(F)(F)F)C(F)(F)F)NNC(N)=S	ZINC000008665074	277740586	/nfs/dbraw/zinc/74/05/86/277740586.db2.gz	OTWWVVZYHILMOL-YOLNVSCOSA-N	-1	1	323.262	1.998	40	30		DDEBMM
C[C@@H]1CCC[C@@H]2O[C@H]2C(=O)c2c(O)cc([O-])cc2CC(=O)O1	ZINC000034268488	406964717	/nfs/dbraw/zinc/96/47/17/406964717.db2.gz	BVDHPBILFRQGEC-JIYNIHLBSA-N	-1	1	306.314	1.706	40	30	biogenic,in-vitro	DDEBMM
CCOC(=O)[N-]C(=O)C(C#N)=NNc1ccc(OCC)cc1	ZINC000005465614	181246947	/nfs/dbraw/zinc/24/69/47/181246947.db2.gz	CNZYLRJXODNTST-PDGQHHTCSA-N	-1	1	304.306	1.649	40	30		DDEBMM
NC(=O)COc1ccc(/C=N/Cc2ccc(C(=O)[O-])cc2)cc1	ZINC000165489337	354248790	/nfs/dbraw/zinc/24/87/90/354248790.db2.gz	HWKYFTZKHODCCN-VXLYETTFSA-N	-1	1	312.325	1.868	40	30		DDEBMM
CCCOc1c(OC)cc(CN=Nc2nn[n-]n2)cc1[N+](=O)[O-]	ZINC000033760064	520296505	/nfs/dbraw/zinc/29/65/05/520296505.db2.gz	VKTNZCANDSVLDS-QPEQYQDCSA-N	-1	1	321.297	1.351	40	30		DDEBMM
COc1ccc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000028050454	523457493	/nfs/dbraw/zinc/45/74/93/523457493.db2.gz	IXAFTOCVNVDRDI-QOUOVQQFSA-N	-1	1	307.331	1.091	40	30		DDEBMM
COc1c(Cl)cc(/C=C2/NC(=S)[N-]C2=O)cc1OCC#N	ZINC000005720085	181276453	/nfs/dbraw/zinc/27/64/53/181276453.db2.gz	KYZONHBHPQALHK-WEVVVXLNSA-N	-1	1	323.761	1.596	40	30		DDEBMM
Cc1ccc(S(=O)(=O)O[C@H]2CCCN(CC(=O)[O-])C2)cc1	ZINC000079390429	185168065	/nfs/dbraw/zinc/16/80/65/185168065.db2.gz	VKXAUZHFVWAUSJ-LBPRGKRZSA-N	-1	1	313.375	1.249	40	30		DDEBMM
CC(=O)C(=Cn1ccc(=O)[n-]c1=S)C(=O)Nc1ccccc1	ZINC000001637435	406676016	/nfs/dbraw/zinc/67/60/16/406676016.db2.gz	WGINDPIBHKXBPE-FMIVXFBMSA-N	-1	1	315.354	1.974	40	30		DDEBMM
BrC12CC3C[C@H](C1)C(N=Nc1nn[n-]n1)[C@@H](C3)C2	ZINC000012343412	406842351	/nfs/dbraw/zinc/84/23/51/406842351.db2.gz	ILJKSMXXLBSGCP-ZGNHZNFISA-N	-1	1	311.187	1.941	40	30		DDEBMM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)C(F)(F)F)[C@@H]1SC	ZINC000062716334	257129240	/nfs/dbraw/zinc/12/92/40/257129240.db2.gz	YARXRCIIIFLQOS-JTQLQIEISA-N	-1	1	311.281	1.440	40	30		DDEBMM
N#CCn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21	ZINC000409382883	418812965	/nfs/dbraw/zinc/81/29/65/418812965.db2.gz	XAJPIUWVWDOYMU-UHFFFAOYSA-N	-1	1	310.338	1.079	40	30		DDEBMM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)C(F)(F)F)[C@H]1SC	ZINC000062716333	257129077	/nfs/dbraw/zinc/12/90/77/257129077.db2.gz	YARXRCIIIFLQOS-SNVBAGLBSA-N	-1	1	311.281	1.440	40	30		DDEBMM
CS[C@@H]1C(C(=O)C2CC2)C(=CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716443	257129173	/nfs/dbraw/zinc/12/91/73/257129173.db2.gz	KVTVRTFCDQOQAJ-OAHLLOKOSA-N	-1	1	311.403	1.924	40	30		DDEBMM
CC(=O)N1c2ccccc2C(=N[N-]c2nc(C)cc(C)n2)C1=O	ZINC000005379457	181236475	/nfs/dbraw/zinc/23/64/75/181236475.db2.gz	LRDFTRBPOJNOSJ-RGEXLXHISA-N	-1	1	309.329	1.803	40	30		DDEBMM
Cc1[nH]c2ccccc2c1C=NNc1nc2nc[nH]c(=O)c2[n-]1	ZINC000006694192	181370848	/nfs/dbraw/zinc/37/08/48/181370848.db2.gz	TVQIGPNPSKXESX-NGYBGAFCSA-N	-1	1	307.317	1.882	40	30		DDEBMM
CCS[C@H]1C(C(=O)c2cccnc2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716300	257128570	/nfs/dbraw/zinc/12/85/70/257128570.db2.gz	ODORYRXNNLMBGR-HNNXBMFYSA-N	-1	1	320.370	1.587	40	30		DDEBMM
[O-]c1ccc(/C=N/n2cnnc2)cc1I	ZINC000408965995	285384215	/nfs/dbraw/zinc/38/42/15/285384215.db2.gz	YLXNJRITPBDBJW-YIXHJXPBSA-N	-1	1	314.086	1.471	40	30		DDEBMM
CC=CC(=CC([O-])(C(F)(F)F)C(F)(F)F)NNC(N)=S	ZINC000005854543	277747825	/nfs/dbraw/zinc/74/78/25/277747825.db2.gz	OTWWVVZYHILMOL-XTTDWYIQSA-N	-1	1	323.262	1.998	40	30		DDEBMM
CCc1ccc(C=[NH+][N-]c2nc(O)c(CC(=O)[O-])s2)cc1	ZINC000006791632	181389861	/nfs/dbraw/zinc/38/98/61/181389861.db2.gz	ZJBUJHKCXJZNDR-OXFWXOROSA-N	-1	1	305.359	1.645	40	30		DDEBMM
COc1ccc([C@H](C#N)NNc2nc(C)cc(=O)[n-]2)cc1OC	ZINC000016958267	182066663	/nfs/dbraw/zinc/06/66/63/182066663.db2.gz	XHWDDXCYHBUILD-NSHDSACASA-N	-1	1	315.333	1.277	40	30		DDEBMM
CS[C@H]1C(C(=O)c2cccnc2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716236	257128784	/nfs/dbraw/zinc/12/87/84/257128784.db2.gz	BBMIJGDEQFXTFT-AWEZNQCLSA-N	-1	1	306.343	1.197	40	30		DDEBMM
C/C(=N/N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(C)cc1	ZINC000009189434	406805266	/nfs/dbraw/zinc/80/52/66/406805266.db2.gz	IVSAGKFBYKIPEQ-WIWNTQSISA-N	-1	1	305.359	1.781	40	30		DDEBMM
C=CCN1C(=O)C(=CN[C@H]2CCC[C@H](C)[C@H]2C)C(=O)[N-]C1=S	ZINC000005988237	181303469	/nfs/dbraw/zinc/30/34/69/181303469.db2.gz	RHJBEELGMSBUPV-ODGHMLBWSA-N	-1	1	321.446	1.714	40	30		DDEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2O)C(=O)[N-]C1=S	ZINC000408961274	418811388	/nfs/dbraw/zinc/81/13/88/418811388.db2.gz	MCMQZDOPAGRBNG-JXMROGBWSA-N	-1	1	322.773	1.858	40	30		DDEBMM
O=[N+]([O-])c1ccc(NN=Cc2cc([N+](=O)[O-])c([O-])cc2O)nc1	ZINC000408749687	418811720	/nfs/dbraw/zinc/81/17/20/418811720.db2.gz	ITHLVIQRJNORJV-RZNTYIFUSA-N	-1	1	319.233	1.755	40	30		DDEBMM
C=CCN1C(=O)C(=CN[C@H]2CCC[C@H](C)[C@@H]2C)C(=O)[N-]C1=S	ZINC000105339572	407353501	/nfs/dbraw/zinc/35/35/01/407353501.db2.gz	RHJBEELGMSBUPV-MXMUKZBDSA-N	-1	1	321.446	1.714	40	30		DDEBMM
C=CCN1C(=O)C(=CN[C@H]2CCC[C@@H](C)[C@@H]2C)C(=O)[N-]C1=S	ZINC000105339578	407353876	/nfs/dbraw/zinc/35/38/76/407353876.db2.gz	RHJBEELGMSBUPV-RWFYNMOTSA-N	-1	1	321.446	1.714	40	30		DDEBMM
C=CCOc1cc(OC)ccc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408871034	418811397	/nfs/dbraw/zinc/81/13/97/418811397.db2.gz	VDKTWIQJDXQQRZ-UHFFFAOYSA-N	-1	1	318.354	1.174	40	30		DDEBMM
CCS[C@@H]1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716297	257129160	/nfs/dbraw/zinc/12/91/60/257129160.db2.gz	FKBPNTFUNVXEFG-OAHLLOKOSA-N	-1	1	320.370	1.587	40	30		DDEBMM
O=[N+]([O-])c1cc(CN=Nc2nn[n-]n2)ccc1Br	ZINC000006861751	406742425	/nfs/dbraw/zinc/74/24/25/406742425.db2.gz	LIGGSOFMRPABKL-ONNFQVAWSA-N	-1	1	312.087	1.316	40	30		DDEBMM
CC=CC(=CC([O-])(C(F)(F)F)C(F)(F)F)NNC(N)=S	ZINC000017222919	406883776	/nfs/dbraw/zinc/88/37/76/406883776.db2.gz	OTWWVVZYHILMOL-BUKHXYDYSA-N	-1	1	323.262	1.998	40	30		DDEBMM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc(-c2ccccc2)cc1	ZINC000096524636	407274393	/nfs/dbraw/zinc/27/43/93/407274393.db2.gz	BJMWMKIPWPBRJL-XNSRXUQDSA-N	-1	1	319.382	1.937	40	30		DDEBMM
C=CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C(=O)[N-]C1=S	ZINC000408960933	418811757	/nfs/dbraw/zinc/81/17/57/418811757.db2.gz	JRCGTGTXWRYCFV-CSKARUKUSA-N	-1	1	317.326	1.408	40	30		DDEBMM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2ccco2)[C@H]1SC	ZINC000062716311	257129282	/nfs/dbraw/zinc/12/92/82/257129282.db2.gz	OXMNKSQQANGKEH-CQSZACIVSA-N	-1	1	309.343	1.785	40	30		DDEBMM
N#Cc1cccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1	ZINC000074932546	191390459	/nfs/dbraw/zinc/39/04/59/191390459.db2.gz	YBCVYRVSGJNISX-UHFFFAOYSA-N	-1	1	315.310	1.794	40	30		DDEBMM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)c2cccnc2)[C@H]1SC	ZINC000062716341	257128842	/nfs/dbraw/zinc/12/88/42/257128842.db2.gz	JYUHFPGJCOHWHV-OAHLLOKOSA-N	-1	1	320.370	1.587	40	30		DDEBMM
CCS[C@@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716291	257128806	/nfs/dbraw/zinc/12/88/06/257128806.db2.gz	FYRLKYUHIZZGBL-SNVBAGLBSA-N	-1	1	311.281	1.440	40	30		DDEBMM
CCOC(=O)[C@H](C#N)[C@H](c1cccnc1)C1N=C(C)N=C1[O-]	ZINC000000125579	406622452	/nfs/dbraw/zinc/62/24/52/406622452.db2.gz	NNOKZEKOXJCBCU-NEPJUHHUSA-N	-1	1	300.318	1.654	40	30		DDEBMM
C=CCN1C(=O)C(=Cc2ccc(N(C)C)o2)C(=O)[N-]C1=S	ZINC000039127203	407001692	/nfs/dbraw/zinc/00/16/92/407001692.db2.gz	MBGBHGKHWQIMQK-CSKARUKUSA-N	-1	1	305.359	1.999	40	30		DDEBMM