smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(OC)c(OC)cc1CN=Nc1nn[n-]n1	ZINC000013303763	348026461	/nfs/dbraw/zinc/02/64/61/348026461.db2.gz	NAYUZSMBALENKY-WUXMJOGZSA-N	-1	1	278.272	0.672	40	30		CCEBMM
COc1cc(CN=Nc2nn[n-]n2)ccc1OCCO	ZINC000005675526	388764032	/nfs/dbraw/zinc/76/40/32/388764032.db2.gz	NKDRSBGVLWNVFB-KPKJPENVSA-N	-1	1	278.272	0.025	40	30		CCEBMM
COc1cccc(C([O-])=C2[C@H](C#N)[C@@]2(C#N)C(N)=O)c1OC	ZINC000035327079	172127781	/nfs/dbraw/zinc/12/77/81/172127781.db2.gz	IYRFCGPNNVAWLB-ZVWUFJHRSA-N	-1	1	299.286	0.651	40	30		CCEBMM
C[C@H](O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000016979995	348051841	/nfs/dbraw/zinc/05/18/41/348051841.db2.gz	DCIGSIDBQJGGKW-CFJTWRRYSA-N	-1	1	298.211	0.736	40	30		CCEBMM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccccc1	ZINC000096524670	389064917	/nfs/dbraw/zinc/06/49/17/389064917.db2.gz	YWMPHWYHOIURLQ-PJSNMCHCSA-N	-1	1	257.311	0.661	40	30		CCEBMM
Cc1cc(=O)[n-]c(NN[C@H](C#N)c2ccccc2O)n1	ZINC000017219199	348053363	/nfs/dbraw/zinc/05/33/63/348053363.db2.gz	KVRRKFIUABQPRC-SNVBAGLBSA-N	-1	1	271.280	0.965	40	30		CCEBMM
COc1ccc(CN=Nc2nn[n-]n2)c([N+](=O)[O-])c1OC	ZINC000016215750	348045236	/nfs/dbraw/zinc/04/52/36/348045236.db2.gz	ZGBQDVFFSGAZFM-VZUCSPMQSA-N	-1	1	293.243	0.571	40	30		CCEBMM
COc1ccc([N+](=O)[O-])cc1CN=Nc1nn[n-]n1	ZINC000004714565	170004126	/nfs/dbraw/zinc/00/41/26/170004126.db2.gz	KHEHHWNVUGYKQV-BJMVGYQFSA-N	-1	1	263.217	0.563	40	30		CCEBMM
O=c1[nH]cnc2[n-]c(N=NCc3ccc4c(c3)OCO4)nc21	ZINC000006622599	170219847	/nfs/dbraw/zinc/21/98/47/170219847.db2.gz	UXJOFSCRMSBAAE-AYSLTRBKSA-N	-1	1	298.262	0.821	40	30		CCEBMM
O=C(C=C1NC(=S)[N-]C1=O)c1ccc(F)cc1	ZINC000005513227	170106408	/nfs/dbraw/zinc/10/64/08/170106408.db2.gz	JNTHIBKMXYAUIX-VMPITWQZSA-N	-1	1	250.254	0.897	40	30		CCEBMM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccccc1	ZINC000096524669	389064468	/nfs/dbraw/zinc/06/44/68/389064468.db2.gz	YWMPHWYHOIURLQ-IUZMTQGWSA-N	-1	1	257.311	0.661	40	30		CCEBMM
O=C([O-])CC1S/C(=N/N=C\c2ccc(O)cc2)NC1=O	ZINC000009189442	170366009	/nfs/dbraw/zinc/36/60/09/170366009.db2.gz	GPYJSOHTPMNTJT-JHFYRWCBSA-N	-1	1	293.304	0.788	40	30		CCEBMM
Cc1cc(=O)[n-]c(NN[C@H](C#N)c2cccc(O)c2)n1	ZINC000017219206	348053355	/nfs/dbraw/zinc/05/33/55/348053355.db2.gz	XDIJIOJROJNLKP-LLVKDONJSA-N	-1	1	271.280	0.965	40	30		CCEBMM
C=CCN1C(=O)/C(=C/c2cccn2C)C(=O)[N-]C1=S	ZINC000000441011	347947439	/nfs/dbraw/zinc/94/74/39/347947439.db2.gz	HHLTVSSWZNQFDY-CSKARUKUSA-N	-1	1	275.333	0.838	40	30		CCEBMM
COc1cc(CN=Nc2nn[n-]n2)cc([N+](=O)[O-])c1OC	ZINC000016195301	348045399	/nfs/dbraw/zinc/04/53/99/348045399.db2.gz	QMXKTRCHIQWISE-VZUCSPMQSA-N	-1	1	293.243	0.571	40	30		CCEBMM
O=C1N([O-])[C@@]2(CCC[C@@H](O)[C@@H]2O)C(=O)C12CCCCC2	ZINC000004809344	348000271	/nfs/dbraw/zinc/00/02/71/348000271.db2.gz	QLKHLTAVJBJTNQ-ISTVAULSSA-N	-1	1	283.324	0.382	40	30		CCEBMM
COc1cccc(C([O-])=C2[C@@H](C#N)[C@]2(C#N)C(N)=O)c1OC	ZINC000105593314	186064701	/nfs/dbraw/zinc/06/47/01/186064701.db2.gz	IYRFCGPNNVAWLB-VPJDZLOFSA-N	-1	1	299.286	0.651	40	30		CCEBMM
CN(C)c1ccc(C=C2C(=O)[N-]C(=S)C(N)=C2O)cc1	ZINC000020494059	282280304	/nfs/dbraw/zinc/28/03/04/282280304.db2.gz	LTXMBSLIQBFVNE-HUYFXPKMSA-N	-1	1	289.360	0.490	40	30		CCEBMM
O=C1N([O-])[C@@]2(CCC[C@H](O)[C@@H]2O)C(=O)C12CCCCC2	ZINC000004809342	348000118	/nfs/dbraw/zinc/00/01/18/348000118.db2.gz	QLKHLTAVJBJTNQ-PKFCDNJMSA-N	-1	1	283.324	0.382	40	30		CCEBMM
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[P@](=O)([O-])O	ZINC000003954529	347988537	/nfs/dbraw/zinc/98/85/37/347988537.db2.gz	YNZCDMKQVUVWQC-CSKARUKUSA-N	-1	1	292.253	0.784	40	30	in-vitro	CCEBMM
CCOC(=O)c1nc2nc(C)c(CCC#N)c(=O)n2[n-]1	ZINC000100069610	528373638	/nfs/dbraw/zinc/37/36/38/528373638.db2.gz	JZPDLWHMVQLUFE-UHFFFAOYSA-N	-1	1	275.268	0.359	40	30		CCEBMM
Cc1ccc(C=NNc2nnc(SCC(N)=O)[n-]2)o1	ZINC000020407276	171183053	/nfs/dbraw/zinc/18/30/53/171183053.db2.gz	WGDUHCKULIPDEF-UUILKARUSA-N	-1	1	280.313	0.730	40	30		CCEBMM
COc1cccc(C([O-])=C2[C@H](C#N)[C@]2(C#N)C(N)=O)c1OC	ZINC000105593318	186064753	/nfs/dbraw/zinc/06/47/53/186064753.db2.gz	IYRFCGPNNVAWLB-ZSGNIPIJSA-N	-1	1	299.286	0.651	40	30		CCEBMM
COc1cc([C@H]2NCC(=O)N2[O-])cc(OC)c1OC	ZINC000004809313	170020626	/nfs/dbraw/zinc/02/06/26/170020626.db2.gz	TUDWCJHIDWAEHZ-LBPRGKRZSA-N	-1	1	268.269	0.532	40	30		CCEBMM
Cc1ccc(N2C(=O)[C@@H](C=N[O-])C(=O)NC2=S)cc1	ZINC000408753956	358110655	/nfs/dbraw/zinc/11/06/55/358110655.db2.gz	OVDHGHKCYPNMMK-VIFPVBQESA-N	-1	1	277.305	0.819	40	30		CCEBMM
N#Cc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000003141261	279515392	/nfs/dbraw/zinc/51/53/92/279515392.db2.gz	IQPPTKWBHJFILO-UHFFFAOYSA-N	-1	1	257.274	0.473	40	30		CCEBMM
O=C1C(=O)C(CN(CCO)CCO)=C([O-])c2ccccc21	ZINC000031623799	348126372	/nfs/dbraw/zinc/12/63/72/348126372.db2.gz	KTCCWIVROZFDTP-UHFFFAOYSA-N	-1	1	291.303	0.164	40	30		CCEBMM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc(OC)cc1	ZINC000096524706	389064564	/nfs/dbraw/zinc/06/45/64/389064564.db2.gz	WRXIYCGUECSUBI-GXZRWPEMSA-N	-1	1	287.337	0.669	40	30		CCEBMM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1cccc(N)c1	ZINC000096524686	389064964	/nfs/dbraw/zinc/06/49/64/389064964.db2.gz	SWODANYECINIKA-IMTQZCPYSA-N	-1	1	272.326	0.243	40	30		CCEBMM
COc1c(O)ccc(C(=O)[O-])c1CN=Nc1nn[nH]n1	ZINC000006453535	170202318	/nfs/dbraw/zinc/20/23/18/170202318.db2.gz	NSHYEYGHYGNHQQ-NYYWCZLTSA-N	-1	1	278.228	0.058	40	30		CCEBMM
Cc1ccccc1/C(=N\[O-])[C@H](CO)S(C)(=O)=O	ZINC000096524656	389063970	/nfs/dbraw/zinc/06/39/70/389063970.db2.gz	AXRZFIYDTXBSMM-IUZMTQGWSA-N	-1	1	257.311	0.579	40	30		CCEBMM
COc1cc(C=NNC(=N)N)cc([N+](=O)[O-])c1[O-]	ZINC000095952327	185040044	/nfs/dbraw/zinc/04/00/44/185040044.db2.gz	LFUTWWJHXXEUTE-QCDXTXTGSA-N	-1	1	253.218	0.126	40	30		CCEBMM
COc1cc([C@@H]2NCC(=O)N2[O-])cc(OC)c1OC	ZINC000031672366	348127232	/nfs/dbraw/zinc/12/72/32/348127232.db2.gz	TUDWCJHIDWAEHZ-GFCCVEGCSA-N	-1	1	268.269	0.532	40	30		CCEBMM
C=CCN1CCOC[C@@H]1c1[n-]ncc1S(C)(=O)=O	ZINC000257199623	190010726	/nfs/dbraw/zinc/01/07/26/190010726.db2.gz	AADUGVULHXZSEC-SECBINFHSA-N	-1	1	271.342	0.373	40	30		CCEBMM
C=CCN1CCOC[C@@H]1c1n[n-]cc1S(C)(=O)=O	ZINC000257199623	190010727	/nfs/dbraw/zinc/01/07/27/190010727.db2.gz	AADUGVULHXZSEC-SECBINFHSA-N	-1	1	271.342	0.373	40	30		CCEBMM
C[C@@H](O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000016979992	348051797	/nfs/dbraw/zinc/05/17/97/348051797.db2.gz	DCIGSIDBQJGGKW-WMQXWYOVSA-N	-1	1	298.211	0.736	40	30		CCEBMM
Cc1cc(=O)[n-]c(NN[C@H](C#N)c2ccc(O)cc2)n1	ZINC000017219202	348053739	/nfs/dbraw/zinc/05/37/39/348053739.db2.gz	NRPOJFIKAJOWST-LLVKDONJSA-N	-1	1	271.280	0.965	40	30		CCEBMM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1cccc(Cl)c1	ZINC000096524633	389064000	/nfs/dbraw/zinc/06/40/00/389064000.db2.gz	ATCNERXXVPLXPF-QTLFRQQHSA-N	-1	1	277.729	0.924	40	30		CCEBMM
O=C1N([O-])[C@]2(CCC[C@@H](O)[C@@H]2O)C(=O)C12CCCCC2	ZINC000004809343	304653252	/nfs/dbraw/zinc/65/32/52/304653252.db2.gz	QLKHLTAVJBJTNQ-BFVZDQMLSA-N	-1	1	283.324	0.382	40	30		CCEBMM
Cc1ccc(N2C(=O)[C@H](C=N[O-])C(=O)NC2=S)cc1	ZINC000408753948	358110627	/nfs/dbraw/zinc/11/06/27/358110627.db2.gz	OVDHGHKCYPNMMK-SECBINFHSA-N	-1	1	277.305	0.819	40	30		CCEBMM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1cccc(F)c1	ZINC000096524654	389064016	/nfs/dbraw/zinc/06/40/16/389064016.db2.gz	SPNWVNNDVPKPKZ-UUOLZROSSA-N	-1	1	261.274	0.410	40	30		CCEBMM
COc1ccc(CN=Nc2nn[n-]n2)cc1[N+](=O)[O-]	ZINC000006647216	170222014	/nfs/dbraw/zinc/22/20/14/170222014.db2.gz	JBZMMEAWBMMUHU-BJMVGYQFSA-N	-1	1	263.217	0.563	40	30		CCEBMM
CNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001703434	347960941	/nfs/dbraw/zinc/96/09/41/347960941.db2.gz	FQFPRSDCVUYSFJ-UHFFFAOYSA-N	-1	1	259.243	0.417	40	30		CCEBMM
CNC([O-])=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001703434	347960943	/nfs/dbraw/zinc/96/09/43/347960943.db2.gz	FQFPRSDCVUYSFJ-UHFFFAOYSA-N	-1	1	259.243	0.417	40	30		CCEBMM
C=CCN1CCOC[C@H]1c1[n-]ncc1S(C)(=O)=O	ZINC000257199624	190011113	/nfs/dbraw/zinc/01/11/13/190011113.db2.gz	AADUGVULHXZSEC-VIFPVBQESA-N	-1	1	271.342	0.373	40	30		CCEBMM
C=CCN1CCOC[C@H]1c1n[n-]cc1S(C)(=O)=O	ZINC000257199624	190011114	/nfs/dbraw/zinc/01/11/14/190011114.db2.gz	AADUGVULHXZSEC-VIFPVBQESA-N	-1	1	271.342	0.373	40	30		CCEBMM
COc1ccc(/C(=N\[O-])[C@@H](CO)S(C)(=O)=O)cc1	ZINC000096524665	389064173	/nfs/dbraw/zinc/06/41/73/389064173.db2.gz	MBQJMJOVZHSHEG-PJSNMCHCSA-N	-1	1	273.310	0.279	40	30		CCEBMM
O=C([O-])CC1S/C(=N/N=C\c2ccc(O)cc2)NC1=O	ZINC000009189441	170365905	/nfs/dbraw/zinc/36/59/05/170365905.db2.gz	GPYJSOHTPMNTJT-FVNYMESBSA-N	-1	1	293.304	0.788	40	30		CCEBMM
NC(=O)CSc1nnc(NN=Cc2cccs2)[n-]1	ZINC000020479767	171221485	/nfs/dbraw/zinc/22/14/85/171221485.db2.gz	MZGQOQLDLLDLHG-NYYWCZLTSA-N	-1	1	282.354	0.890	40	30		CCEBMM
O=C1N([O-])[C@]2(CCC[C@H](O)[C@@H]2O)C(=O)C12CCCCC2	ZINC000004809341	348000207	/nfs/dbraw/zinc/00/02/07/348000207.db2.gz	QLKHLTAVJBJTNQ-BHDSKKPTSA-N	-1	1	283.324	0.382	40	30		CCEBMM
COc1cc(C=NNC(=N)N)cc([N+](=O)[O-])c1[O-]	ZINC000001561767	347956308	/nfs/dbraw/zinc/95/63/08/347956308.db2.gz	LFUTWWJHXXEUTE-UUILKARUSA-N	-1	1	253.218	0.126	40	30		CCEBMM
CC(=O)ONc1nc(C)c(CCC2OCCO2)c(=O)[n-]1	ZINC000017039568	348053005	/nfs/dbraw/zinc/05/30/05/348053005.db2.gz	NWWUPMUHUMOYTO-UHFFFAOYSA-N	-1	1	283.284	0.274	40	30		CCEBMM
COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OCC#N	ZINC000215692554	351937941	/nfs/dbraw/zinc/93/79/41/351937941.db2.gz	QNZZSUTXYILGEB-RMKNXTFCSA-N	-1	1	289.316	0.943	40	30		CCEBMM
CC[NH+]1CCN(c2nc(C)c(CC#N)c(=O)[n-]2)CC1	ZINC000013639785	388787133	/nfs/dbraw/zinc/78/71/33/388787133.db2.gz	KFARRRSFZQBXRZ-UHFFFAOYSA-N	-1	1	261.329	0.286	40	30		CCEBMM
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[P@](=O)([O-])O	ZINC000013099494	348024774	/nfs/dbraw/zinc/02/47/74/348024774.db2.gz	YNZCDMKQVUVWQC-NTMALXAHSA-N	-1	1	292.253	0.784	40	30	in-vitro	CCEBMM
Cc1cc(=O)[n-]c(NN[C@@H](C#N)c2ccccc2O)n1	ZINC000016958262	348051814	/nfs/dbraw/zinc/05/18/14/348051814.db2.gz	KVRRKFIUABQPRC-JTQLQIEISA-N	-1	1	271.280	0.965	40	30		CCEBMM
COc1cc(CN=Nc2nn[n-]n2)c([N+](=O)[O-])cc1OC	ZINC000015938682	348043006	/nfs/dbraw/zinc/04/30/06/348043006.db2.gz	BOSVBOJOJZBPJA-WZUFQYTHSA-N	-1	1	293.243	0.571	40	30		CCEBMM
c1nnc(NN=C(N=Nc2nnn[n-]2)c2ccccc2)[nH]1	ZINC000025583527	388816940	/nfs/dbraw/zinc/81/69/40/388816940.db2.gz	YVRJLCNQVBUIQQ-KBJOYVHUSA-N	-1	1	283.259	0.875	40	30		CCEBMM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1cccc(Cl)c1	ZINC000096524634	389064119	/nfs/dbraw/zinc/06/41/19/389064119.db2.gz	ATCNERXXVPLXPF-UUOLZROSSA-N	-1	1	277.729	0.924	40	30		CCEBMM
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)[O-]	ZINC000008300562	397372912	/nfs/dbraw/zinc/37/29/12/397372912.db2.gz	VHCFTYQXEQQYQR-SDDRHHMPSA-N	-1	1	282.340	0.100	40	30	biogenic,in-vitro	CCEBMM
CS[C@@H]1C(C(=O)C2CC2)C(=CC(=O)[O-])C(=O)N1C	ZINC000062716211	388938895	/nfs/dbraw/zinc/93/88/95/388938895.db2.gz	WYVKGFODNXXZFE-GFCCVEGCSA-N	-1	1	269.322	0.898	40	30		CCEBMM
N=C(N)Nc1nc(CSCCC(=O)[O-])cs1	ZINC000044225288	175154744	/nfs/dbraw/zinc/15/47/44/175154744.db2.gz	JEGZXDCDUSGFSB-UHFFFAOYSA-N	-1	1	260.344	0.756	40	30	in-vitro	CCEBMM
O=C([O-])c1ccc[n+](CC(=O)c2ccc([O-])c(O)c2)c1	ZINC000001690720	347960846	/nfs/dbraw/zinc/96/08/46/347960846.db2.gz	HHMRGMQYIUOKKV-UHFFFAOYSA-O	-1	1	274.252	0.966	40	30		CCEBMM
Cc1cccc(/C(=N\[O-])[C@H](CO)S(C)(=O)=O)c1	ZINC000096524660	389064111	/nfs/dbraw/zinc/06/41/11/389064111.db2.gz	WRZXCGWJLAQDBL-IUZMTQGWSA-N	-1	1	257.311	0.579	40	30		CCEBMM
O=C(Nc1nn[n-]n1)c1cc(Br)ccn1	ZINC000028258791	295389592	/nfs/dbraw/zinc/38/95/92/295389592.db2.gz	HUKLWTSEWXMMEV-UHFFFAOYSA-N	-1	1	269.062	0.994	40	30		CCEBMM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1cccc(N)c1	ZINC000096524685	389064514	/nfs/dbraw/zinc/06/45/14/389064514.db2.gz	SWODANYECINIKA-GYXQTMOZSA-N	-1	1	272.326	0.243	40	30		CCEBMM
C[C@@H](O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000005125251	170068512	/nfs/dbraw/zinc/06/85/12/170068512.db2.gz	DCIGSIDBQJGGKW-CYNMMVCSSA-N	-1	1	298.211	0.736	40	30		CCEBMM
Cc1nc2nc(C(F)(F)F)[n-]n2c(=O)c1CC#N	ZINC000100071748	349655293	/nfs/dbraw/zinc/65/52/93/349655293.db2.gz	STGVALFGOWPVQP-UHFFFAOYSA-N	-1	1	257.175	0.811	40	30		CCEBMM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1cccc(F)c1	ZINC000096524693	256732019	/nfs/dbraw/zinc/73/20/19/256732019.db2.gz	PMBAKRWBDVQVJQ-GYXQTMOZSA-N	-1	1	275.301	0.800	40	30		CCEBMM
COc1cc(CN=Nc2nn[n-]n2)cc([N+](=O)[O-])c1OC	ZINC000033676243	348147511	/nfs/dbraw/zinc/14/75/11/348147511.db2.gz	QMXKTRCHIQWISE-WZUFQYTHSA-N	-1	1	293.243	0.571	40	30		CCEBMM
CS[C@H]1C(C(=O)C2CC2)C(=CC(=O)[O-])C(=O)N1C	ZINC000062716212	388938542	/nfs/dbraw/zinc/93/85/42/388938542.db2.gz	WYVKGFODNXXZFE-LBPRGKRZSA-N	-1	1	269.322	0.898	40	30		CCEBMM
Cc1cccc(/C(=N\[O-])[C@@H](CO)S(C)(=O)=O)c1	ZINC000096524659	389064179	/nfs/dbraw/zinc/06/41/79/389064179.db2.gz	WRZXCGWJLAQDBL-PJSNMCHCSA-N	-1	1	257.311	0.579	40	30		CCEBMM
COc1cccc(C([O-])=C2[C@H](C#N)[C@@]2(C#N)C(N)=O)c1OC	ZINC000035327074	172128308	/nfs/dbraw/zinc/12/83/08/172128308.db2.gz	IYRFCGPNNVAWLB-CCUNJIBTSA-N	-1	1	299.286	0.651	40	30		CCEBMM
CC(=NNc1nnc(SCC(N)=O)[n-]1)c1cccnc1	ZINC000058978759	388935187	/nfs/dbraw/zinc/93/51/87/388935187.db2.gz	DIMYLTWWBLFYQB-VIZOYTHASA-N	-1	1	291.340	0.613	40	30		CCEBMM
O=c1[nH]cnc2nc(NN=Cc3ccc(O)c(O)c3)[n-]c21	ZINC000006694512	170226926	/nfs/dbraw/zinc/22/69/26/170226926.db2.gz	PNESQAHJWOAQSG-SYZQJQIISA-N	-1	1	286.251	0.503	40	30		CCEBMM
CN(C)c1ccc(C=C2C(=O)[N-]C(=S)C(N)=C2O)cc1	ZINC000020494062	282280282	/nfs/dbraw/zinc/28/02/82/282280282.db2.gz	LTXMBSLIQBFVNE-PFEDMVJOSA-N	-1	1	289.360	0.490	40	30		CCEBMM
Cc1cc(=O)[n-]c(NN[C@@H](C#N)c2cccc(O)c2)n1	ZINC000016958264	348051821	/nfs/dbraw/zinc/05/18/21/348051821.db2.gz	XDIJIOJROJNLKP-NSHDSACASA-N	-1	1	271.280	0.965	40	30		CCEBMM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1cccc(F)c1	ZINC000096524653	256732367	/nfs/dbraw/zinc/73/23/67/256732367.db2.gz	SPNWVNNDVPKPKZ-QTLFRQQHSA-N	-1	1	261.274	0.410	40	30		CCEBMM
N#CCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000408992220	389376882	/nfs/dbraw/zinc/37/68/82/389376882.db2.gz	SKRITSQJGMMFQB-UHFFFAOYSA-N	-1	1	287.300	0.503	40	30		CCEBMM
COc1cccc(C=NNc2nc(C)cc(=O)[n-]2)c1OC	ZINC000004879008	170035501	/nfs/dbraw/zinc/03/55/01/170035501.db2.gz	LNLSKBCODVOBTA-NVNXTCNLSA-N	-1	1	288.307	0.963	40	30		CCEBMM
O=c1[nH]cnc2nc(NN=Cc3ccc(O)cc3)[n-]c21	ZINC000006382867	170196856	/nfs/dbraw/zinc/19/68/56/170196856.db2.gz	IITRTYSDBQSHID-PJQLUOCWSA-N	-1	1	270.252	0.798	40	30		CCEBMM
COc1cccc(C([O-])=C2[C@@H](C#N)[C@@]2(C#N)C(N)=O)c1OC	ZINC000035327083	172127871	/nfs/dbraw/zinc/12/78/71/172127871.db2.gz	IYRFCGPNNVAWLB-BPYAMOTFSA-N	-1	1	299.286	0.651	40	30		CCEBMM
C=CCc1c(C)nc(N2CCN(C=O)CC2)[n-]c1=O	ZINC000013611849	136378886	/nfs/dbraw/zinc/37/88/86/136378886.db2.gz	QGLIHVCZGBGMPM-UHFFFAOYSA-N	-1	1	262.313	0.085	40	30		CCEBMM
Cc1cc(=O)[n-]c(NN[C@@H](C#N)c2ccc(O)cc2)n1	ZINC000016958263	348051863	/nfs/dbraw/zinc/05/18/63/348051863.db2.gz	NRPOJFIKAJOWST-NSHDSACASA-N	-1	1	271.280	0.965	40	30		CCEBMM
COC(=O)[N-]S(=O)(=O)c1ncccc1C(=O)N(C)C	ZINC000065740464	388944187	/nfs/dbraw/zinc/94/41/87/388944187.db2.gz	MWJMCNQDUONDJU-UHFFFAOYSA-N	-1	1	287.297	0.033	40	30		CCEBMM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1cccc(C)c1	ZINC000096524699	389064710	/nfs/dbraw/zinc/06/47/10/389064710.db2.gz	LEHQNQZFAZZSTJ-UMAGAQSHSA-N	-1	1	271.338	0.969	40	30		CCEBMM
Cc1ccc2nc(N3CCOCC3)c(/C=N/[O-])c(=O)n2c1	ZINC000002686473	136393523	/nfs/dbraw/zinc/39/35/23/136393523.db2.gz	DHEGWVAKHOXLMH-OVCLIPMQSA-N	-1	1	288.307	0.648	40	30		CCEBMM
O=C(CSc1nc(C(F)(F)F)cc(=O)[n-]1)NO	ZINC000217594652	351949237	/nfs/dbraw/zinc/94/92/37/351949237.db2.gz	DYMGMJKWRRZXTJ-UHFFFAOYSA-N	-1	1	269.204	0.799	40	30		CCEBMM
COc1ccc(/C(=N\[O-])[C@H](CO)S(C)(=O)=O)cc1	ZINC000096524666	389064959	/nfs/dbraw/zinc/06/49/59/389064959.db2.gz	MBQJMJOVZHSHEG-IUZMTQGWSA-N	-1	1	273.310	0.279	40	30		CCEBMM
N#CCCN(CCC#N)C(=O)CSc1nccc(=O)[n-]1	ZINC000020534576	397374376	/nfs/dbraw/zinc/37/43/76/397374376.db2.gz	AIKZZHWNWWZLBI-UHFFFAOYSA-N	-1	1	291.336	0.930	40	30		CCEBMM
O=C([N-]O)c1c(F)c(F)c(C(=O)NO)c(F)c1F	ZINC000016953495	348051285	/nfs/dbraw/zinc/05/12/85/348051285.db2.gz	WRCADZDXHCNTEN-UHFFFAOYSA-N	-1	1	268.122	0.481	40	30		CCEBMM
COc1cc(CN=NC(N)=S)c([O-])c([N+](=O)[O-])c1	ZINC000038188712	348226787	/nfs/dbraw/zinc/22/67/87/348226787.db2.gz	RGRYAXBUUWQEBC-NYYWCZLTSA-N	-1	1	270.270	0.887	40	30		CCEBMM
CCOc1cc(/C=N/n2nnnc2N)cc(Cl)c1[O-]	ZINC000000516895	347949097	/nfs/dbraw/zinc/94/90/97/347949097.db2.gz	YUQNUOZWSBHVIO-WLRTZDKTSA-N	-1	1	282.691	0.895	40	30		CCEBMM
CCn1c2ccccc2c([O-])c(C=NNC(=N)N)c1=O	ZINC000005674679	170126890	/nfs/dbraw/zinc/12/68/90/170126890.db2.gz	YFNYNYUJSWOOMW-FRKPEAEDSA-N	-1	1	273.296	0.544	40	30		CCEBMM
COc1cccc(C([O-])=C2[C@@H](C#N)[C@@]2(C#N)C(N)=O)c1OC	ZINC000035327088	172128295	/nfs/dbraw/zinc/12/82/95/172128295.db2.gz	IYRFCGPNNVAWLB-XDMRBOTDSA-N	-1	1	299.286	0.651	40	30		CCEBMM
C=CCN1C(=S)N=NC1CSc1nc(N)cc(=O)[n-]1	ZINC000036644172	388843817	/nfs/dbraw/zinc/84/38/17/388843817.db2.gz	XHWVTSJJYHZLTI-UHFFFAOYSA-N	-1	1	296.381	0.711	40	30		CCEBMM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1cccc(C)c1	ZINC000096524700	389064623	/nfs/dbraw/zinc/06/46/23/389064623.db2.gz	LEHQNQZFAZZSTJ-GXZRWPEMSA-N	-1	1	271.338	0.969	40	30		CCEBMM
C[C@H](O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000005125250	170068545	/nfs/dbraw/zinc/06/85/45/170068545.db2.gz	DCIGSIDBQJGGKW-OCYJESMSSA-N	-1	1	298.211	0.736	40	30		CCEBMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(O)cc2O)n1	ZINC000050697634	526118851	/nfs/dbraw/zinc/11/88/51/526118851.db2.gz	RYZIIDSCZBDEEN-MLPAPPSSSA-N	-1	1	260.253	0.936	40	30		CCEBMM
Cc1ccccc1/C(=N\[O-])[C@@H](CO)S(C)(=O)=O	ZINC000096524655	389063992	/nfs/dbraw/zinc/06/39/92/389063992.db2.gz	AXRZFIYDTXBSMM-PJSNMCHCSA-N	-1	1	257.311	0.579	40	30		CCEBMM
COc1cc(CN=Nc2nn[n-]n2)cc(OC)c1O	ZINC000006627619	170219681	/nfs/dbraw/zinc/21/96/81/170219681.db2.gz	XLBRJYGDWSLLOF-VZUCSPMQSA-N	-1	1	264.245	0.369	40	30		CCEBMM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc(OC)cc1	ZINC000096524705	389064834	/nfs/dbraw/zinc/06/48/34/389064834.db2.gz	WRXIYCGUECSUBI-UMAGAQSHSA-N	-1	1	287.337	0.669	40	30		CCEBMM
C/C(=N\[O-])c1ccc(OCC(=O)N2CCOCC2)cc1O	ZINC000005370736	518468118	/nfs/dbraw/zinc/46/81/18/518468118.db2.gz	ZWFCIOFZWXBWBB-XNTDXEJSSA-N	-1	1	294.307	0.828	40	30		CCEBMM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1cccc(F)c1	ZINC000096524694	256731841	/nfs/dbraw/zinc/73/18/41/256731841.db2.gz	PMBAKRWBDVQVJQ-IMTQZCPYSA-N	-1	1	275.301	0.800	40	30		CCEBMM