smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C(=C2C(=O)CC(=O)C=C2[O-])[C@H](O)[C@H]1c1c(O)cc(O)cc1O	ZINC000230302999	257843563	/nfs/dbraw/zinc/84/35/63/257843563.db2.gz	MSNCAPFRVXZOPA-CNNVDREISA-N	-1	0	332.264	0.594	40	30		ECEBRM
COC(=O)[C@]1([C@@H]2CCCCCCC2=O)NC(=S)NC([O-])=C1C#N	ZINC000006385070	435997039	/nfs/dbraw/zinc/99/70/39/435997039.db2.gz	FZNROJQLSKMTSQ-IQMDTDKHSA-N	-1	0	337.401	0.582	40	30		ECEBRM
CCCCCCC(=O)C[C@@]1(C(=O)OC)NC(=S)NC([O-])=C1C#N	ZINC000005782535	519948304	/nfs/dbraw/zinc/94/83/04/519948304.db2.gz	COWAGSKNWPBSKB-IAQYHMDHSA-N	-1	0	339.417	0.972	40	30		ECEBRM
Nc1nonc1/C(=N/[O-])N1CCN(c2ccccc2[N+](=O)[O-])CC1	ZINC000016450283	436092339	/nfs/dbraw/zinc/09/23/39/436092339.db2.gz	RKMILJYGKIBZQV-SQFISAMPSA-N	-1	0	333.308	0.518	40	30		ECEBRM
C=CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1	ZINC000217438570	545920446	/nfs/dbraw/zinc/92/04/46/545920446.db2.gz	UPTVKRWWCMJAIL-UHFFFAOYSA-N	-1	0	326.374	0.686	40	30		ECEBRM
C=CCN1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101224933	277856168	/nfs/dbraw/zinc/85/61/68/277856168.db2.gz	XUOWZDVGVYVYKW-PAZYLZFVSA-N	-1	0	332.403	0.134	40	30		ECEBRM
CCOC(=O)/C(C#N)=c1/[n-]s/c(=C(/C#N)C(=O)OCC)[nH]s1	ZINC000006463292	435998950	/nfs/dbraw/zinc/99/89/50/435998950.db2.gz	PRCZBIHSLKHLBF-XOHWUJONSA-N	-1	0	340.386	0.065	40	30		ECEBRM
CC(NCCOCCOCC(=O)[O-])=C1C(=O)CC(C)(C)CC1=O	ZINC000104840859	436565233	/nfs/dbraw/zinc/56/52/33/436565233.db2.gz	IJFYMTBNOYPXHZ-UHFFFAOYSA-N	-1	0	327.377	0.926	40	30		ECEBRM
C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)N[C@@H](O)[C@@H](C)O	ZINC000101153897	204002136	/nfs/dbraw/zinc/00/21/36/204002136.db2.gz	ORKLWASKKDKZBA-PUWMLJMFSA-N	-1	0	332.356	0.619	40	30		ECEBRM
N=c1nn[n-]n1/N=C\c1cc(Br)ccc1OCCO	ZINC000408719968	438583148	/nfs/dbraw/zinc/58/31/48/438583148.db2.gz	ULYOJSPXNXHEKM-MLPAPPSSSA-N	-1	0	327.142	0.101	40	30		ECEBRM
Cn1c2[nH]c(NN=Cc3ccccc3C(=O)[O-])nc2c(=O)n(C)c1=O	ZINC000008615917	436032336	/nfs/dbraw/zinc/03/23/36/436032336.db2.gz	QUINCHGWKRBZHS-APSNUPSMSA-N	-1	0	342.315	0.105	40	30		ECEBRM
CCCCCCC(=O)C[C@@]1(C(=O)OC)NC(=S)NC([O-])=C1C#N	ZINC000005782536	519949035	/nfs/dbraw/zinc/94/90/35/519949035.db2.gz	COWAGSKNWPBSKB-XHDPSFHLSA-N	-1	0	339.417	0.972	40	30		ECEBRM
COC(=O)[C@]1([C@H](C)C(=O)c2ccccc2)NC(=S)NC([O-])=C1C#N	ZINC000006442791	210634629	/nfs/dbraw/zinc/63/46/29/210634629.db2.gz	UEIMHSYTMWPFLG-ZYSBLVPFSA-N	-1	0	345.380	0.561	40	30		ECEBRM
O=C1C(=C2C(=O)CC(=O)C=C2[O-])[C@@H](O)[C@H]1c1c(O)cc(O)cc1O	ZINC000100928504	436547748	/nfs/dbraw/zinc/54/77/48/436547748.db2.gz	MSNCAPFRVXZOPA-PDPOEPHVSA-N	-1	0	332.264	0.594	40	30		ECEBRM
CC(C)(C)OC(=O)N[C@H](CCCCNC(N)=N[N+](=O)[O-])C(=O)[O-]	ZINC000021991916	212268183	/nfs/dbraw/zinc/26/81/83/212268183.db2.gz	YFIPSHDRWHZYOM-MRVPVSSYSA-N	-1	0	333.345	0.231	40	30		ECEBRM
CC(=O)C(=Cn1c(=O)cc([O-])[nH]c1=S)C(=O)Nc1ccccc1	ZINC000005854986	435994190	/nfs/dbraw/zinc/99/41/90/435994190.db2.gz	UWBXQPFWMMBWRS-DHZHZOJOSA-N	-1	0	331.353	0.731	40	30		ECEBRM
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)[O-])cc1OC	ZINC000095920178	436499007	/nfs/dbraw/zinc/49/90/07/436499007.db2.gz	PUEQDHZCWPGKBT-JTQLQIEISA-N	-1	0	346.339	0.634	40	30		ECEBRM
COC(=O)[C@]1([C@@H]2CCCCCCC2=O)NC(=S)NC([O-])=C1C#N	ZINC000006385103	210626053	/nfs/dbraw/zinc/62/60/53/210626053.db2.gz	FZNROJQLSKMTSQ-HFBDOXOYSA-N	-1	0	337.401	0.582	40	30		ECEBRM
Cn1c2[nH]c(NN=Cc3ccccc3C(=O)[O-])nc2c(=O)n(C)c1=O	ZINC000008615918	436031429	/nfs/dbraw/zinc/03/14/29/436031429.db2.gz	QUINCHGWKRBZHS-FRKPEAEDSA-N	-1	0	342.315	0.105	40	30		ECEBRM
C=CCN1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000005563218	435988189	/nfs/dbraw/zinc/98/81/89/435988189.db2.gz	XUOWZDVGVYVYKW-APAFNLKXSA-N	-1	0	332.403	0.134	40	30		ECEBRM
COc1ccc(C=NNc2nc3c([n-]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000031273580	436227190	/nfs/dbraw/zinc/22/71/90/436227190.db2.gz	AWBHTWKQOSGFQH-PXNMLYILSA-N	-1	0	328.332	0.415	40	30		ECEBRM
COC(=O)[C@@]1(CC(=O)c2ccccc2)NC(=S)NC([O-])=C1C#N	ZINC000006384939	210626906	/nfs/dbraw/zinc/62/69/06/210626906.db2.gz	ZFTNHHXQTSRJHM-BONVTDFDSA-N	-1	0	331.353	0.315	40	30		ECEBRM
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OC	ZINC000005018790	435984431	/nfs/dbraw/zinc/98/44/31/435984431.db2.gz	UOARMYSUAGLJTC-YRNVUSSQSA-N	-1	0	330.296	0.685	40	30		ECEBRM
Nn1cnnc1NN=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000005510879	435989845	/nfs/dbraw/zinc/98/98/45/435989845.db2.gz	MDFWYSPFHFKIMZ-KGVSQERTSA-N	-1	0	342.113	0.814	40	30		ECEBRM
Cc1cc(NNC(N)=S)n(-c2ccc(S(=O)(=O)[O-])cc2)n1	ZINC000005497749	435988029	/nfs/dbraw/zinc/98/80/29/435988029.db2.gz	VKVVDOGXKPGZPR-JLHYYAGUSA-N	-1	0	327.391	0.666	40	30		ECEBRM
O=C1C(=C2C(=O)CC(=O)C=C2[O-])[C@H](O)[C@@H]1c1c(O)cc(O)cc1O	ZINC000227241504	436714332	/nfs/dbraw/zinc/71/43/32/436714332.db2.gz	MSNCAPFRVXZOPA-IJUARFSTSA-N	-1	0	332.264	0.594	40	30		ECEBRM
Cc1ccc(N2C(=O)C(=CNNC(N)=S)C(=O)[N-]C2=S)cc1	ZINC000408761655	292128270	/nfs/dbraw/zinc/12/82/70/292128270.db2.gz	AJGWEADCWZEZDU-PHKJPBFMSA-N	-1	0	335.414	0.178	40	30		ECEBRM
O=C1C(=C2C(=O)CC(=O)C=C2[O-])[C@@H](O)[C@@H]1c1c(O)cc(O)cc1O	ZINC000100928505	436547730	/nfs/dbraw/zinc/54/77/30/436547730.db2.gz	MSNCAPFRVXZOPA-JHFFCINMSA-N	-1	0	332.264	0.594	40	30		ECEBRM
C=CCN1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101224958	277856002	/nfs/dbraw/zinc/85/60/02/277856002.db2.gz	VXOBHIRWZAYFQY-CMRWEHHFSA-N	-1	0	346.430	0.524	40	30		ECEBRM
NC(=S)C(=NNc1ccc(O)c(C(=O)[O-])c1)C(=O)N1CCCC1	ZINC000004468960	210194912	/nfs/dbraw/zinc/19/49/12/210194912.db2.gz	WGNYPTHBIIFECV-BOPFTXTBSA-N	-1	0	336.373	0.767	40	30		ECEBRM
C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)N[C@H](O)[C@@H](C)O	ZINC000101153902	219117821	/nfs/dbraw/zinc/11/78/21/219117821.db2.gz	ORKLWASKKDKZBA-GZKQCKDDSA-N	-1	0	332.356	0.619	40	30		ECEBRM
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)[N-]C(C)=O)cc1	ZINC000001578138	209761574	/nfs/dbraw/zinc/76/15/74/209761574.db2.gz	LLGNKONMYLQGCG-FOWTUZBSSA-N	-1	0	338.345	0.366	40	30		ECEBRM
CCCCCCC(=O)C[C@]1(C(=O)OC)NC(=S)NC([O-])=C1C#N	ZINC000005782552	519949516	/nfs/dbraw/zinc/94/95/16/519949516.db2.gz	COWAGSKNWPBSKB-NHYWBVRUSA-N	-1	0	339.417	0.972	40	30		ECEBRM
CCCCOC(=O)c1ccc(NN=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000408720484	438583686	/nfs/dbraw/zinc/58/36/86/438583686.db2.gz	RDHSREPKKFQHGS-UHFFFAOYSA-N	-1	0	348.384	0.942	40	30		ECEBRM
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)[O-])C(=O)NC1=S	ZINC000224335176	564036281	/nfs/dbraw/zinc/03/62/81/564036281.db2.gz	CAXCQEZGDPBTMN-DHZHZOJOSA-N	-1	0	346.364	0.963	40	30		ECEBRM
O=c1nc(N2CCOCC2)nc(NN=Cc2ccc3c(c2)OCO3)[n-]1	ZINC000013563043	436062396	/nfs/dbraw/zinc/06/23/96/436062396.db2.gz	VOXXKLADOOLITC-LZYBPNLTSA-N	-1	0	344.331	0.589	40	30		ECEBRM
C=CCNC(=S)N[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000005431713	435988571	/nfs/dbraw/zinc/98/85/71/435988571.db2.gz	DVPVEPSBIHXCSN-UHFFFAOYSA-N	-1	0	328.419	0.488	40	30		ECEBRM
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCO)c1=O	ZINC000100643330	219103402	/nfs/dbraw/zinc/10/34/02/219103402.db2.gz	ZGLUFHGUJFFVJD-UHFFFAOYSA-N	-1	0	348.355	0.632	40	30		ECEBRM
COC(=O)[C@@]1([C@H](C)C(=O)c2ccccc2)NC(=S)NC([O-])=C1C#N	ZINC000006442795	436001168	/nfs/dbraw/zinc/00/11/68/436001168.db2.gz	UEIMHSYTMWPFLG-RDGWCUKFSA-N	-1	0	345.380	0.561	40	30		ECEBRM
C=CCN1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000004295282	210163827	/nfs/dbraw/zinc/16/38/27/210163827.db2.gz	VXOBHIRWZAYFQY-LYORMUPZSA-N	-1	0	346.430	0.524	40	30		ECEBRM
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)[N-]C(C)=O)cc1	ZINC000017128834	436099545	/nfs/dbraw/zinc/09/95/45/436099545.db2.gz	LLGNKONMYLQGCG-VBKFSLOCSA-N	-1	0	338.345	0.366	40	30		ECEBRM
C=CCN1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101224932	219119853	/nfs/dbraw/zinc/11/98/53/219119853.db2.gz	XUOWZDVGVYVYKW-ZGRFGGQFSA-N	-1	0	332.403	0.134	40	30		ECEBRM
CCCCCCC(=O)C[C@]1(C(=O)OC)NC(=S)NC([O-])=C1C#N	ZINC000005782551	519947938	/nfs/dbraw/zinc/94/79/38/519947938.db2.gz	COWAGSKNWPBSKB-ABAIWWIYSA-N	-1	0	339.417	0.972	40	30		ECEBRM
O=C([O-])C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000095920185	436500182	/nfs/dbraw/zinc/50/01/82/436500182.db2.gz	HEYDPZPDCKOGNY-JTQLQIEISA-N	-1	0	331.284	0.525	40	30		ECEBRM
C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)N[C@@H](O)[C@H](C)O	ZINC000101153896	204002426	/nfs/dbraw/zinc/00/24/26/204002426.db2.gz	ORKLWASKKDKZBA-UJIPLKDISA-N	-1	0	332.356	0.619	40	30		ECEBRM
COC(=O)[C@@]1([C@@H]2CCCCCCC2=O)NC(=S)NC([O-])=C1C#N	ZINC000006384952	435997351	/nfs/dbraw/zinc/99/73/51/435997351.db2.gz	FZNROJQLSKMTSQ-FTGAXOIBSA-N	-1	0	337.401	0.582	40	30		ECEBRM
COc1ccc(C(=O)Cc2nc3nc(C)cc(=O)n3[n-]c2=O)cc1	ZINC000101393288	204006304	/nfs/dbraw/zinc/00/63/04/204006304.db2.gz	GFSNCVAVBFTCBN-XYOKQWHBSA-N	-1	0	326.312	0.823	40	30		ECEBRM
CN1C(=O)C(=NNc2ccc(Cl)c(C(=O)[O-])c2)C(=O)N(C)C1=O	ZINC000038290765	436259834	/nfs/dbraw/zinc/25/98/34/436259834.db2.gz	XLXAWYWWILXJSG-UHFFFAOYSA-N	-1	0	338.707	0.857	40	30		ECEBRM
Cc1ccc(N2C(=O)C(=CNn3cnnc3)C(=O)[N-]C2=S)cc1	ZINC000408756769	438583691	/nfs/dbraw/zinc/58/36/91/438583691.db2.gz	XDZLLLLNUHWYLJ-YRMGLCMGSA-N	-1	0	328.357	0.485	40	30		ECEBRM
COC(=O)[C@]1(CC(=O)c2ccccc2)NC(=S)NC([O-])=C1C#N	ZINC000006385088	435996038	/nfs/dbraw/zinc/99/60/38/435996038.db2.gz	ZFTNHHXQTSRJHM-ZUZCIYMTSA-N	-1	0	331.353	0.315	40	30		ECEBRM
COc1ccc(C=NNc2nc3c([n-]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000017002420	436098629	/nfs/dbraw/zinc/09/86/29/436098629.db2.gz	AWBHTWKQOSGFQH-LZYBPNLTSA-N	-1	0	328.332	0.415	40	30		ECEBRM
O=C([O-])C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000062716256	436641064	/nfs/dbraw/zinc/64/10/64/436641064.db2.gz	HEYDPZPDCKOGNY-SNVBAGLBSA-N	-1	0	331.284	0.525	40	30		ECEBRM
CN1C(=O)C(=NNc2cc(C(=O)[O-])ccc2Cl)C(=O)N(C)C1=O	ZINC000038290768	289790667	/nfs/dbraw/zinc/79/06/67/289790667.db2.gz	MZKXZNDBUKLZKB-UHFFFAOYSA-N	-1	0	338.707	0.857	40	30		ECEBRM
C=CCN1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000013115561	436060163	/nfs/dbraw/zinc/06/01/63/436060163.db2.gz	VXOBHIRWZAYFQY-JIGCKJTDSA-N	-1	0	346.430	0.524	40	30		ECEBRM
Cc1ccc(N2C(=O)C(=CNNC(N)=S)C(=O)[N-]C2=S)cc1	ZINC000408761651	292127542	/nfs/dbraw/zinc/12/75/42/292127542.db2.gz	AJGWEADCWZEZDU-JEHWNMSRSA-N	-1	0	335.414	0.178	40	30		ECEBRM
C=CCNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)[O-])c1	ZINC000217569786	545921060	/nfs/dbraw/zinc/92/10/60/545921060.db2.gz	LPIFOKZTYLUCSH-UHFFFAOYSA-N	-1	0	326.374	0.686	40	30		ECEBRM
Nn1cnnc1NN=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000005510874	435988344	/nfs/dbraw/zinc/98/83/44/435988344.db2.gz	FUHGEIFHQRADEW-KGVSQERTSA-N	-1	0	342.113	0.814	40	30		ECEBRM
COC(=O)[C@@]1(CC(=O)c2ccccc2)NC(=S)NC([O-])=C1C#N	ZINC000006384910	210626977	/nfs/dbraw/zinc/62/69/77/210626977.db2.gz	ZFTNHHXQTSRJHM-BMIGLBTASA-N	-1	0	331.353	0.315	40	30		ECEBRM
COC(=O)[C@]1([C@@H](C)C(=O)c2ccccc2)NC(=S)NC([O-])=C1C#N	ZINC000006425742	436000816	/nfs/dbraw/zinc/00/08/16/436000816.db2.gz	UEIMHSYTMWPFLG-YRXQGLPXSA-N	-1	0	345.380	0.561	40	30		ECEBRM
C=CCN1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000013140562	436060249	/nfs/dbraw/zinc/06/02/49/436060249.db2.gz	XUOWZDVGVYVYKW-GEHXDECNSA-N	-1	0	332.403	0.134	40	30		ECEBRM
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)[O-])c(OC)c1	ZINC000103594170	436555859	/nfs/dbraw/zinc/55/58/59/436555859.db2.gz	TYPNNFATBHYBCN-NSHDSACASA-N	-1	0	346.339	0.634	40	30		ECEBRM
CCOC(=O)c1cnn(C)c1S(=O)(=O)[N-]C(=O)c1ccccn1	ZINC000000036987	208554333	/nfs/dbraw/zinc/55/43/33/208554333.db2.gz	IQSRUNGMOKBTDG-UHFFFAOYSA-N	-1	0	338.345	0.685	40	30		ECEBRM
COc1ccc(C(O)=C2[C@@]3(C#N)C(=O)[N-]C(=O)[C@@]23C#N)cc1OC	ZINC000100243349	436547217	/nfs/dbraw/zinc/54/72/17/436547217.db2.gz	IVUCFDUKOWINOW-SFESLNEESA-N	-1	0	325.280	0.193	40	30		ECEBRM
C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)C(=O)NC1=S	ZINC000012379070	211360708	/nfs/dbraw/zinc/36/07/08/211360708.db2.gz	MQVKMHIMJSOCEH-XYOKQWHBSA-N	-1	0	346.364	0.963	40	30		ECEBRM
CCOC(=O)/C(=C/n1c(=O)[n-]c(=O)[nH]c1=S)C(=O)c1ccccc1	ZINC000008665182	436031964	/nfs/dbraw/zinc/03/19/64/436031964.db2.gz	BTTAICHOPUAUGD-CSKARUKUSA-N	-1	0	347.352	0.881	40	30		ECEBRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454934	435985471	/nfs/dbraw/zinc/98/54/71/435985471.db2.gz	XRIRDTGIFOWQDB-CCGADRJDSA-N	-1	0	346.379	0.883	40	30	biogenic,in-vitro	ECEBRM
COC(=O)[C@@]1([C@@H]2CCCCCCC2=O)NC(=S)NC([O-])=C1C#N	ZINC000006384920	210626172	/nfs/dbraw/zinc/62/61/72/210626172.db2.gz	FZNROJQLSKMTSQ-FCHSOHFDSA-N	-1	0	337.401	0.582	40	30		ECEBRM
NS(=O)(=O)c1ccc(-c2ccc(CN=Nc3nnn[n-]3)o2)cc1	ZINC000016429470	527306472	/nfs/dbraw/zinc/30/64/72/527306472.db2.gz	NTIAHEYQKULFSO-VGOFMYFVSA-N	-1	0	333.333	0.553	40	30		ECEBRM
Cc1ccc(S(=O)(=O)[N-]C(=O)OCCN2CCOCC2)cc1	ZINC000035585782	436255366	/nfs/dbraw/zinc/25/53/66/436255366.db2.gz	ASIHOUBIAOCZLO-UHFFFAOYSA-N	-1	0	328.390	0.947	40	30		ECEBRM
C=CCN1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101224955	219119835	/nfs/dbraw/zinc/11/98/35/219119835.db2.gz	VXOBHIRWZAYFQY-WIHULJDFSA-N	-1	0	346.430	0.524	40	30		ECEBRM
CC(=O)N(C(C)=O)c1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000016139014	277956388	/nfs/dbraw/zinc/95/63/88/277956388.db2.gz	DHDGEXAWDBOSEJ-AWNIVKPZSA-N	-1	0	333.264	0.069	40	30		ECEBRM
CCn1c(=O)c(/C(C)=N/C(CO)(CO)CO)c([O-])c2ccccc21	ZINC000101156770	436548267	/nfs/dbraw/zinc/54/82/67/436548267.db2.gz	KOVIUKYBNHUVAT-WOJGMQOQSA-N	-1	0	334.372	0.252	40	30		ECEBRM
Cc1ccc(N2C(=O)C(=CNn3cnnc3)C(=O)[N-]C2=S)cc1	ZINC000408756764	280860583	/nfs/dbraw/zinc/86/05/83/280860583.db2.gz	XDZLLLLNUHWYLJ-XGOHCEGFSA-N	-1	0	328.357	0.485	40	30		ECEBRM
COC(=O)[C@@]1([C@@H](C)C(=O)c2ccccc2)NC(=S)NC([O-])=C1C#N	ZINC000006425744	436000053	/nfs/dbraw/zinc/00/00/53/436000053.db2.gz	UEIMHSYTMWPFLG-ZXLZKYRFSA-N	-1	0	345.380	0.561	40	30		ECEBRM
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)[O-])cc1OC	ZINC000062716249	436641300	/nfs/dbraw/zinc/64/13/00/436641300.db2.gz	PUEQDHZCWPGKBT-SNVBAGLBSA-N	-1	0	346.339	0.634	40	30		ECEBRM
C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)N[C@H](O)[C@H](C)O	ZINC000101153899	219118172	/nfs/dbraw/zinc/11/81/72/219118172.db2.gz	ORKLWASKKDKZBA-ASMJEQJESA-N	-1	0	332.356	0.619	40	30		ECEBRM
COc1cc(C2[C@@]3(C#N)C(=O)[N-]C(=O)[C@@]23C#N)cc(OC)c1OC	ZINC000018045105	294975398	/nfs/dbraw/zinc/97/53/98/294975398.db2.gz	GUKCWXGGDQYJEQ-SFESLNEESA-N	-1	0	327.296	0.486	40	30		ECEBRM
CCOC(=O)N=C(N)NN=CC(C)=NNC(=N)[N-]C(=O)OCC	ZINC000017376909	436099671	/nfs/dbraw/zinc/09/96/71/436099671.db2.gz	SIQBQUONHIOBAN-AUBIEKMPSA-N	-1	0	328.333	0.298	40	30		ECEBRM
C#CCOCCOCCOCCOCCOCCOCCC(=O)[O-]	ZINC000258839902	436877356	/nfs/dbraw/zinc/87/73/56/436877356.db2.gz	XRSJYQQOJNYUDV-UHFFFAOYSA-N	-1	0	348.392	0.194	40	30		ECEBRM
NC(=N[N+](=O)[O-])NN=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000016383236	436090084	/nfs/dbraw/zinc/09/00/84/436090084.db2.gz	ASHHKPJTAJXNRS-JYOAFUTRSA-N	-1	0	347.085	0.493	40	30		ECEBRM
COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)[O-])c(OC)c1	ZINC000062716244	436640987	/nfs/dbraw/zinc/64/09/87/436640987.db2.gz	TYPNNFATBHYBCN-LLVKDONJSA-N	-1	0	346.339	0.634	40	30		ECEBRM
NC(=N[N+](=O)[O-])NN=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000408718178	303220377	/nfs/dbraw/zinc/22/03/77/303220377.db2.gz	OMODDIIUWUDFCG-JYOAFUTRSA-N	-1	0	347.085	0.702	40	30		ECEBRM
Cc1cc(NNC(N)=S)n(-c2ccc(S(=O)(=O)[O-])cc2)n1	ZINC000104044911	219342558	/nfs/dbraw/zinc/34/25/58/219342558.db2.gz	VKVVDOGXKPGZPR-RAXLEYEMSA-N	-1	0	327.391	0.666	40	30		ECEBRM
COC(=O)[C@]1(CC(=O)c2ccccc2)NC(=S)NC([O-])=C1C#N	ZINC000006385060	210625948	/nfs/dbraw/zinc/62/59/48/210625948.db2.gz	ZFTNHHXQTSRJHM-MEBBXXQBSA-N	-1	0	331.353	0.315	40	30		ECEBRM
CCCCOC(=O)c1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000408719528	438583424	/nfs/dbraw/zinc/58/34/24/438583424.db2.gz	FOYXBNOQMXHUOD-UHFFFAOYSA-N	-1	0	332.316	0.777	40	30		ECEBRM