smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CC[C@H]1C(=O)C2CCN1CC2)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000026379540	202143056	/nfs/dbraw/zinc/14/30/56/202143056.db2.gz	LBUFKZCWRXMQQI-ZDUSSCGKSA-N	0	0	336.775	2.874	1	5		EFBFRN
Nc1nc2c(cnn2Cc2ccc([N+](=O)[O-])cc2)c(-c2ccco2)n1	ZINC000029046777	202180385	/nfs/dbraw/zinc/18/03/85/202180385.db2.gz	WGTBXNXJZFFWIV-UHFFFAOYSA-N	0	0	336.311	2.625	1	5		EFBFRN
C[C@H](O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000029127713	202181742	/nfs/dbraw/zinc/18/17/42/202181742.db2.gz	HJCMUYCNEHDUSS-NSHDSACASA-N	0	0	325.324	2.881	1	5		EFBFRN
COc1cc2c(cc1OC)c(=O)n(C)nc2-c1cccc([N+](=O)[O-])c1	ZINC000029547584	202189114	/nfs/dbraw/zinc/18/91/14/202189114.db2.gz	KDWXSBQVBFSRHW-UHFFFAOYSA-N	0	0	341.323	2.526	1	5		EFBFRN
C[C@H](CO)NC(=O)c1ccc2oc3cc(Cl)ccc3c(=O)c2c1	ZINC000040892790	202466589	/nfs/dbraw/zinc/46/65/89/202466589.db2.gz	HNEZQEKGZXZFAH-SECBINFHSA-N	0	0	331.755	2.710	1	5		EFBFRN
CS(=O)(=O)Nc1ccc2ccc3nccc(Cl)c3c(=O)c2c1	ZINC000072110348	203163064	/nfs/dbraw/zinc/16/30/64/203163064.db2.gz	FFGSBDIRECOIGG-UHFFFAOYSA-N	0	0	334.784	2.773	1	5		EFBFRN
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2ccccn2c1C=O	ZINC000073140104	203257831	/nfs/dbraw/zinc/25/78/31/203257831.db2.gz	GYXDBDCKCCBONK-UHFFFAOYSA-N	0	0	327.296	2.739	1	5		EFBFRN
COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])s3)O2)cc1	ZINC000073195957	203260101	/nfs/dbraw/zinc/26/01/01/203260101.db2.gz	UXIXJRMKUKQIIV-HNNXBMFYSA-N	0	0	347.352	2.904	1	5		EFBFRN
O=C(NCc1ccc([N+](=O)[O-])cc1)Nc1ccc2nnsc2c1	ZINC000095585076	203763909	/nfs/dbraw/zinc/76/39/09/203763909.db2.gz	MZHFHMGPICMHKO-UHFFFAOYSA-N	0	0	329.341	2.921	1	5		EFBFRN
CCn1c2ccc(C)cc2[n+]([O-])c2c(=O)nc(-c3ccccc3)nc1-2	ZINC000101424614	204006838	/nfs/dbraw/zinc/00/68/38/204006838.db2.gz	MYNUZVPSTJRATI-UHFFFAOYSA-N	0	0	332.363	2.525	1	5		EFBFRN
CCS(=O)(=O)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCCC2(C)C	ZINC000103190794	204066291	/nfs/dbraw/zinc/06/62/91/204066291.db2.gz	WXBASHGEGFRQLM-UHFFFAOYSA-N	0	0	342.373	2.911	1	5		EFBFRN
COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=CC1=CC[N+]3([O-])CC2	ZINC000015203652	717111115	/nfs/dbraw/zinc/11/11/15/717111115.db2.gz	LAYFSBDIAGEQJD-SXBLTQOBSA-N	0	0	329.396	2.685	1	5		EFBFRN
COc1cccc2c(=O)c3c(OC)cc(OC[C@H]4CO4)cc3oc12	ZINC000064479814	214788423	/nfs/dbraw/zinc/78/84/23/214788423.db2.gz	SICXHZMXDIKWAF-NSHDSACASA-N	0	0	328.320	2.741	1	5		EFBFRN
O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1	ZINC000101136740	219116800	/nfs/dbraw/zinc/11/68/00/219116800.db2.gz	LCBPOSVOPCDBGG-BETUJISGSA-N	0	0	329.360	2.844	1	5		EFBFRN
COc1nc([N+](=O)[O-])cn1C[C@H](O)c1ccc(Cl)cc1Cl	ZINC000066078452	215006392	/nfs/dbraw/zinc/00/63/92/215006392.db2.gz	RDMQLXJTRCMDKA-JTQLQIEISA-N	0	0	332.143	2.840	1	5		EFBFRN
NNc1nn2cnnc2c2c3cccc(Br)c3sc21	ZINC000103172083	219266074	/nfs/dbraw/zinc/26/60/74/219266074.db2.gz	NBTXKUZTEYIEPF-UHFFFAOYSA-N	0	0	335.190	2.540	1	5		EFBFRN
O=C1CS[C@H](c2c(F)cccc2Cl)N1[C@@H]1CC[C@@H]1[N+](=O)[O-]	ZINC000040410443	213300821	/nfs/dbraw/zinc/30/08/21/213300821.db2.gz	NWFOGEPIYXJXFZ-GBIKHYSHSA-N	0	0	330.768	2.861	1	5		EFBFRN
CCOC(=O)c1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12	ZINC000072177324	216066386	/nfs/dbraw/zinc/06/63/86/216066386.db2.gz	LDYJZQPTFXLREW-UHFFFAOYSA-N	0	0	339.307	2.810	1	5		EFBFRN
O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1ccc([N+](=O)[O-])cc1	ZINC000073297106	216373426	/nfs/dbraw/zinc/37/34/26/216373426.db2.gz	WDXZPOHCCODMOA-UHFFFAOYSA-N	0	0	343.217	2.732	1	5		EFBFRN
Cc1nc([N+](=O)[O-])nn1C12C[C@H]3C[C@H](CC(Br)(C3)C1)C2	ZINC000018169251	211985648	/nfs/dbraw/zinc/98/56/48/211985648.db2.gz	GCXVVAXZOUZPFA-ASZHBFLOSA-N	0	0	341.209	2.938	1	5		EFBFRN
O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(Cl)c1	ZINC000014945984	211773162	/nfs/dbraw/zinc/77/31/62/211773162.db2.gz	ZOVCAZRXVNBAFS-UHFFFAOYSA-N	0	0	343.726	2.728	1	5		EFBFRN
C[C@](O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F	ZINC000013649215	211597830	/nfs/dbraw/zinc/59/78/30/211597830.db2.gz	LWOSCRJYWZGEFP-VIFPVBQESA-N	0	0	346.183	2.865	1	5		EFBFRN
CC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)c2c(C)onc2C[C@@]1(C)O	ZINC000004143741	277100160	/nfs/dbraw/zinc/10/01/60/277100160.db2.gz	QFIOBYZYLDTUAR-IXDOHACOSA-N	0	0	330.340	2.535	1	5		EFBFRN
COc1cc2c(cc1O)C[C@@H]1c3cc4c(cc3C[C@H]2[N+]1(C)[O-])OCO4	ZINC000015204437	560229129	/nfs/dbraw/zinc/22/91/29/560229129.db2.gz	WKFUCDKSFITCAL-YNCRUDOASA-N	0	0	341.363	2.969	1	5	biogenic,in-vitro	EFBFRN
COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@H]1CCO[C@@H]1O2	ZINC000014715670	571721492	/nfs/dbraw/zinc/72/14/92/571721492.db2.gz	RHGQIWVTIHZRLI-NTCNTBNZSA-N	0	0	326.304	2.883	1	5	endogenous,in-man	EFBFRN
COc1c(O)ccc2c1-c1c3c(cc4c1[C@H](C2)[N+](C)([O-])CC4)OCO3	ZINC000014612178	717110616	/nfs/dbraw/zinc/11/06/16/717110616.db2.gz	LTKUNVLMKAJDBS-SVZXGPMESA-N	0	0	341.363	2.894	1	5		EFBFRN
COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N@@+]2(C)[O-])cc1O	ZINC000255221282	717171273	/nfs/dbraw/zinc/17/12/73/717171273.db2.gz	JLMWCKYUUMRSRK-MGPUTAFESA-N	0	0	345.395	2.899	3	5		EFBFRN
Cc1ncc([N+](=O)[O-])n1CCO[C@H](c1ccccc1)c1cnccn1	ZINC000098085659	219081295	/nfs/dbraw/zinc/08/12/95/219081295.db2.gz	MLXOOHRDTODLNA-QGZVFWFLSA-N	0	0	339.355	2.696	1	5		EFBFRN
CC(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12	ZINC000049034737	213979303	/nfs/dbraw/zinc/97/93/03/213979303.db2.gz	UITXLROHXQQPOG-UHFFFAOYSA-N	0	0	344.348	2.989	1	5		EFBFRN
O=[N+]([O-])c1cn(C[C@@H](O)c2ccc(F)cc2F)c(Br)n1	ZINC000066078972	215007377	/nfs/dbraw/zinc/00/73/77/215007377.db2.gz	ZXSHPNMZGADMJL-SECBINFHSA-N	0	0	348.103	2.566	1	5		EFBFRN
C[C@@H](CO)NC(=O)c1ccc2oc3cc(Cl)ccc3c(=O)c2c1	ZINC000040892787	213397567	/nfs/dbraw/zinc/39/75/67/213397567.db2.gz	HNEZQEKGZXZFAH-VIFPVBQESA-N	0	0	331.755	2.710	1	5		EFBFRN
COC(=O)CNC(=O)c1c2[nH]c3ccccc3c2nc2ccccc21	ZINC000029125030	212652243	/nfs/dbraw/zinc/65/22/43/212652243.db2.gz	DXNNAGAHZBNOMD-UHFFFAOYSA-N	0	0	333.347	2.772	1	5		EFBFRN
CSC[C@@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000028017171	212596676	/nfs/dbraw/zinc/59/66/76/212596676.db2.gz	IQXPCXIPJDXMRT-LLVKDONJSA-N	0	0	338.307	2.666	1	5		EFBFRN
COc1ccc([S@@]2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1	ZINC000073162021	216358220	/nfs/dbraw/zinc/35/82/20/216358220.db2.gz	ZKWRDUJVZQZRNO-OAQYLSRUSA-N	0	0	338.366	2.526	1	5		EFBFRN
O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)o1	ZINC000005888846	210554113	/nfs/dbraw/zinc/55/41/13/210554113.db2.gz	SCQCPMKKTIXRFD-UHFFFAOYSA-N	0	0	327.325	2.804	1	5		EFBFRN
COc1cc(OC)c2c(c1)oc1c(cc(OC)c(O)c1OC)c2=O	ZINC000014649056	560223902	/nfs/dbraw/zinc/22/39/02/560223902.db2.gz	CYPTUXAPGYYRNQ-UHFFFAOYSA-N	0	0	332.308	2.686	1	5	biogenic,in-vitro	EFBFRN
CCc1cccc2c1ccc1c(NCC(=O)N(C)OC)cc(=O)oc12	ZINC000053312535	214176568	/nfs/dbraw/zinc/17/65/68/214176568.db2.gz	XJNOJHHEOAYYLB-UHFFFAOYSA-N	0	0	340.379	2.940	1	5		EFBFRN
CNC(=O)c1ccc(NCc2cnc3cc([N+](=O)[O-])ccc3n2)cc1	ZINC000098083398	219080814	/nfs/dbraw/zinc/08/08/14/219080814.db2.gz	WANFFGDPZUZDPF-UHFFFAOYSA-N	0	0	337.339	2.510	1	5		EFBFRN
CN1c2cc3cc4c(cc3c3c5c(cc(c23)C(=O)C1=O)OCO5)OCO4	ZINC000014715532	290977800	/nfs/dbraw/zinc/97/78/00/290977800.db2.gz	AKCPDBGRLKSGAI-UHFFFAOYSA-N	0	0	349.298	2.610	1	5	biogenic,in-vitro	EFBFRN
O=C1CS[C@@H](c2c(F)cccc2Cl)N1[C@@H]1CC[C@@H]1[N+](=O)[O-]	ZINC000040410446	213300042	/nfs/dbraw/zinc/30/00/42/213300042.db2.gz	NWFOGEPIYXJXFZ-NRUUGDAUSA-N	0	0	330.768	2.861	1	5		EFBFRN
COc1ccc(NC(=O)C(=O)c2c[nH]c3cc([N+](=O)[O-])ccc23)cc1	ZINC000073141414	216354526	/nfs/dbraw/zinc/35/45/26/216354526.db2.gz	PAGDKRXEDWTJII-UHFFFAOYSA-N	0	0	339.307	2.906	1	5		EFBFRN
C[C@@H]1N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2N(C)C1=O	ZINC000013651913	211599812	/nfs/dbraw/zinc/59/98/12/211599812.db2.gz	VEBJBUWJWNNSAG-JTQLQIEISA-N	0	0	327.315	2.936	1	5		EFBFRN
C[C@H]1N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2N(C)C1=O	ZINC000006030481	210579346	/nfs/dbraw/zinc/57/93/46/210579346.db2.gz	VEBJBUWJWNNSAG-SNVBAGLBSA-N	0	0	327.315	2.936	1	5		EFBFRN
C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1	ZINC000005020847	210365942	/nfs/dbraw/zinc/36/59/42/210365942.db2.gz	WBFVHGCBIJYBMI-AXFHLTTASA-N	0	0	340.401	2.754	1	5		EFBFRN
CCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O	ZINC000028963128	538123429	/nfs/dbraw/zinc/12/34/29/538123429.db2.gz	UGVQDRKDFRLDAC-OAHLLOKOSA-N	0	0	347.371	2.658	1	5		EFBFRN
COc1ccc(O)c2c(=O)c3cc(OC)c(OC)c(OC)c3oc12	ZINC000003850964	560190293	/nfs/dbraw/zinc/19/02/93/560190293.db2.gz	FMCKDRDZXQGMQL-UHFFFAOYSA-N	0	0	332.308	2.686	1	5	biogenic,in-vitro	EFBFRN
C/C=C1/C[N+]2([O-])CC[C@]34c5ccccc5NC3=C(C(=O)OC)[C@H]1C[C@@H]42	ZINC000013309605	717107747	/nfs/dbraw/zinc/10/77/47/717107747.db2.gz	GCPMRXAJJNYYIV-MFSHTFCESA-N	0	0	338.407	2.844	1	5		EFBFRN
COc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[C@@H](C2)[N+]1(C)[O-])OCO4	ZINC000015204429	717111391	/nfs/dbraw/zinc/11/13/91/717111391.db2.gz	NXKGXYXKEYAJTA-YNCRUDOASA-N	0	0	341.363	2.969	1	5		EFBFRN
C[C@@H]1OC[C@@H]2[C@@H](C[C@H]3C4=Nc5ccccc5C4=C[C@@H]2[N@@+]3(C)[O-])[C@@H]1CO	ZINC000299844828	717181547	/nfs/dbraw/zinc/18/15/47/717181547.db2.gz	QBRLCJAKAJZYTI-SAKOKNRDSA-N	0	0	340.423	2.515	1	5		EFBFRN
O=C(CN1CCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1ccccc12	ZINC000013524033	201898720	/nfs/dbraw/zinc/89/87/20/201898720.db2.gz	SCZSIXGKCNCNDL-UHFFFAOYSA-N	0	0	336.395	2.913	1	5		EFBFRN
O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccc([N+](=O)[O-])cc12	ZINC000026390877	202143269	/nfs/dbraw/zinc/14/32/69/202143269.db2.gz	ICPUZMYZXPOOOK-UHFFFAOYSA-N	0	0	335.319	2.801	1	5		EFBFRN
O=c1c2cc([N+](=O)[O-])ccc2nc2n1Cc1cc3ccccc3nc1-2	ZINC000028394335	202170842	/nfs/dbraw/zinc/17/08/42/202170842.db2.gz	KNGSTUWCEJMZRK-UHFFFAOYSA-N	0	0	330.303	2.882	1	5		EFBFRN
Cc1nccn1-c1nc(NCc2ccc(F)cc2)nc(C)c1[N+](=O)[O-]	ZINC000028821411	202177466	/nfs/dbraw/zinc/17/74/66/202177466.db2.gz	YBEOBUAYNIUWON-UHFFFAOYSA-N	0	0	342.334	2.939	1	5		EFBFRN
O=C(N[C@H]1CCO[C@H](c2ccc([N+](=O)[O-])cc2)OC1)c1ccccc1	ZINC000028826668	202177882	/nfs/dbraw/zinc/17/78/82/202177882.db2.gz	UNNFVXRDDBTYDI-YJBOKZPZSA-N	0	0	342.351	2.829	1	5		EFBFRN
O=C(N[C@H]1CCO[C@@H](c2cccc([N+](=O)[O-])c2)OC1)c1ccccc1	ZINC000028826674	202178040	/nfs/dbraw/zinc/17/80/40/202178040.db2.gz	RHUTZXFVSZLDKP-MAUKXSAKSA-N	0	0	342.351	2.829	1	5		EFBFRN
Nc1nc2c(ncn2Cc2ccc([N+](=O)[O-])cc2)c(-c2ccco2)n1	ZINC000029048130	202180088	/nfs/dbraw/zinc/18/00/88/202180088.db2.gz	QAQYSXUIQQIGHU-UHFFFAOYSA-N	0	0	336.311	2.625	1	5	in-vivo	EFBFRN
c1ccc2c(c1)nc1c3ccccc3nc(CCN3CCOCC3)n21	ZINC000031848099	202211212	/nfs/dbraw/zinc/21/12/12/202211212.db2.gz	BGIKIKHAMSSRFR-UHFFFAOYSA-N	0	0	332.407	2.910	1	5		EFBFRN
C[N@@H+]1CCc2cc([N+](=O)[O-])c([O-])cc2[C@H](c2cccc3c2OCC3)C1	ZINC000004631755	201360673	/nfs/dbraw/zinc/36/06/73/201360673.db2.gz	XZPSYCOYKJRHKE-INIZCTEOSA-N	0	0	340.379	2.855	1	5	in-vitro	EFBFRN
CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12	ZINC000049037340	202614274	/nfs/dbraw/zinc/61/42/74/202614274.db2.gz	JGRPAFSZLOVSPS-UHFFFAOYSA-N	0	0	344.348	2.989	1	5		EFBFRN
COc1cc2c(c3oc4c(O)cccc4c(=O)c13)[C@H]([C@@]1(C)CO1)CO2	ZINC000005438832	201650679	/nfs/dbraw/zinc/65/06/79/201650679.db2.gz	MHXHBIQQHVEKNK-GIGQVBGESA-N	0	0	340.331	2.925	1	5		EFBFRN
O=[N+]([O-])c1cn(C[C@@H](O)c2ccc(Cl)cc2)c(Br)n1	ZINC000066077248	202877525	/nfs/dbraw/zinc/87/75/25/202877525.db2.gz	PUSJQPBGIPKNHK-SECBINFHSA-N	0	0	346.568	2.941	1	5		EFBFRN
Cc1ncc([N+](=O)[O-])n1C[C@H](C)OC(=O)/C=C/c1ccc(F)cc1	ZINC000072177718	203181933	/nfs/dbraw/zinc/18/19/33/203181933.db2.gz	GGOWRLOWQBUTAE-BWNDKRECSA-N	0	0	333.319	2.884	1	5		EFBFRN
CC(C)C(=O)N[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21	ZINC000073179908	203259185	/nfs/dbraw/zinc/25/91/85/203259185.db2.gz	FAEMTXHDEIJNLS-GJZGRUSLSA-N	0	0	335.404	2.611	1	5		EFBFRN
COc1cc(/C=C/c2nnc(-c3cc([N+](=O)[O-])c[nH]3)o2)ccc1O	ZINC000103281388	204072095	/nfs/dbraw/zinc/07/20/95/204072095.db2.gz	HTUALOCKFKJWFQ-HWKANZROSA-N	0	0	328.284	2.858	1	5		EFBFRN
O=C(Nc1ccncc1)N1C(=O)CS[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000169351029	206553614	/nfs/dbraw/zinc/55/36/14/206553614.db2.gz	WYSDGZBHSNJSFE-CQSZACIVSA-N	0	0	344.352	2.796	1	5		EFBFRN
COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C[C@@H]([C@]1(C)CO1)O2	ZINC000014682377	560224230	/nfs/dbraw/zinc/22/42/30/560224230.db2.gz	BBNDPXOGORGETN-LIRRHRJNSA-N	0	0	340.331	2.753	1	5	biogenic,in-vitro	EFBFRN
CC(C)(O)CCc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O	ZINC000014819757	560226616	/nfs/dbraw/zinc/22/66/16/560226616.db2.gz	MPDJBCWZYDZMCW-UHFFFAOYSA-N	0	0	330.336	2.767	1	5	biogenic,in-vitro	EFBFRN
O=C(CN1CCCCC1)Nc1ccc2[nH]c(=O)c3ccccc3c2n1	ZINC000013524028	581101321	/nfs/dbraw/zinc/10/13/21/581101321.db2.gz	PJPHOHZVHAHBCW-UHFFFAOYSA-N	0	0	336.395	2.913	1	5		EFBFRN
COc1cc2c3c(c1O)C1(CCC(O)CC1)CC[C@H]3[N+](C)([O-])CC2	ZINC000014773864	717111421	/nfs/dbraw/zinc/11/14/21/717111421.db2.gz	MPPCUGBCOOLIDL-GJTABCQGSA-N	0	0	333.428	2.909	1	5		EFBFRN
C[N+](C)([O-])CCNc1ccc2ncn3c2c1c(=O)c1cc(F)ccc13	ZINC000101446258	219127726	/nfs/dbraw/zinc/12/77/26/219127726.db2.gz	INRNHVHRUAPPLT-UHFFFAOYSA-N	0	0	340.358	2.564	1	5		EFBFRN
Cc1ccc([C@@H](O)Cn2cc([N+](=O)[O-])nc2Br)c(C)c1	ZINC000066077271	215006570	/nfs/dbraw/zinc/00/65/70/215006570.db2.gz	IVADLUURALCCOZ-NSHDSACASA-N	0	0	340.177	2.904	1	5		EFBFRN
COc1ccc2c(c1)oc1c(OC)c(OC)c(OC)c(O)c1c2=O	ZINC000014648834	290983050	/nfs/dbraw/zinc/98/30/50/290983050.db2.gz	IBYBLYYHWGTQGI-UHFFFAOYSA-N	0	0	332.308	2.686	1	5	biogenic,in-vitro	EFBFRN
NS(=O)(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)cs1	ZINC000038208377	213206312	/nfs/dbraw/zinc/20/63/12/213206312.db2.gz	XXVUFPZOYZWTGR-UHFFFAOYSA-N	0	0	341.395	2.580	1	5		EFBFRN
COc1cc2c(=O)[nH]nc(-c3cccc([N+](=O)[O-])c3)c2cc1OC	ZINC000029545490	212672057	/nfs/dbraw/zinc/67/20/57/212672057.db2.gz	SEAGQXIURWLXRP-UHFFFAOYSA-N	0	0	327.296	2.516	1	5		EFBFRN
C[C@@H](O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000029127712	212652780	/nfs/dbraw/zinc/65/27/80/212652780.db2.gz	HJCMUYCNEHDUSS-LLVKDONJSA-N	0	0	325.324	2.881	1	5		EFBFRN
O=C(N[C@H]1CCO[C@H](c2cccc([N+](=O)[O-])c2)OC1)c1ccccc1	ZINC000028826669	212638710	/nfs/dbraw/zinc/63/87/10/212638710.db2.gz	RHUTZXFVSZLDKP-YJBOKZPZSA-N	0	0	342.351	2.829	1	5		EFBFRN
O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCOCC4)cc3)C2)o1	ZINC000095564282	218438357	/nfs/dbraw/zinc/43/83/57/218438357.db2.gz	WBYGHVFBDQKPLZ-INIZCTEOSA-N	0	0	343.339	2.890	1	5		EFBFRN
O=c1[nH]c2cc3ccccc3cc2nc1-c1nnnn1C1CCCC1	ZINC000095571014	218439156	/nfs/dbraw/zinc/43/91/56/218439156.db2.gz	SBUBHACETLZRAF-UHFFFAOYSA-N	0	0	332.367	2.845	1	5		EFBFRN
O=[N+]([O-])c1ccc(SC(=S)N2CCSCC2)c([N+](=O)[O-])c1	ZINC000095579024	218440051	/nfs/dbraw/zinc/44/00/51/218440051.db2.gz	PKVLPRRSVJWGIF-UHFFFAOYSA-N	0	0	345.427	2.929	1	5		EFBFRN
C[C@H]1[C@H](NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)CCC[C@@H]1C	ZINC000005020851	210365846	/nfs/dbraw/zinc/36/58/46/210365846.db2.gz	WBFVHGCBIJYBMI-HBNTYKKESA-N	0	0	340.401	2.754	1	5		EFBFRN
C[N+]1([O-])[C@@H]2Cc3cc4c(cc3[C@H]1Cc1cc3c(cc12)OCO3)OCO4	ZINC000015204441	717111137	/nfs/dbraw/zinc/11/11/37/717111137.db2.gz	VCOKKGOVVPZMFF-HUUCEWRRSA-N	0	0	339.347	2.983	1	5		EFBFRN
COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N@+]2(C)[O-])cc1O	ZINC000257455401	717178398	/nfs/dbraw/zinc/17/83/98/717178398.db2.gz	JLMWCKYUUMRSRK-YWZLYKJASA-N	0	0	345.395	2.899	3	5		EFBFRN
COc1ccc(-c2nnc3nnc4c5ccccc5[nH]c4n32)cc1OC	ZINC000098085376	219080813	/nfs/dbraw/zinc/08/08/13/219080813.db2.gz	AUYRDYIHXDLXCT-UHFFFAOYSA-N	0	0	346.350	2.838	1	5		EFBFRN
O=[N+]([O-])c1ccccc1-c1nnc2nnc3c4ccccc4[nH]c3n21	ZINC000098083614	219080895	/nfs/dbraw/zinc/08/08/95/219080895.db2.gz	SDSHPUPPBJPMOD-UHFFFAOYSA-N	0	0	331.295	2.729	1	5		EFBFRN
Cc1ccc([C@H](O)Cn2cc([N+](=O)[O-])nc2Br)c(C)c1	ZINC000066077268	215006888	/nfs/dbraw/zinc/00/68/88/215006888.db2.gz	IVADLUURALCCOZ-LLVKDONJSA-N	0	0	340.177	2.904	1	5		EFBFRN
C[N@@H+]1CCc2cc([N+](=O)[O-])c([O-])cc2[C@@H](c2cccc3c2OCC3)C1	ZINC000003800982	210074941	/nfs/dbraw/zinc/07/49/41/210074941.db2.gz	XZPSYCOYKJRHKE-MRXNPFEDSA-N	0	0	340.379	2.855	1	5	investigational	EFBFRN
COc1cccc(OC)c1-c1nnc(-c2cc([N+](=O)[O-])cn2C)o1	ZINC000103278110	219281647	/nfs/dbraw/zinc/28/16/47/219281647.db2.gz	DMQKLJDENTYOAH-UHFFFAOYSA-N	0	0	330.300	2.668	1	5		EFBFRN
O=C(NC(=O)c1nc2cc(F)ccc2[nH]1)Nc1ccc([N+](=O)[O-])cc1	ZINC000103289213	219284588	/nfs/dbraw/zinc/28/45/88/219284588.db2.gz	NJRYUKMWLBDNHE-UHFFFAOYSA-N	0	0	343.274	2.572	1	5		EFBFRN
COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])s3)O2)cc1	ZINC000073195958	216362375	/nfs/dbraw/zinc/36/23/75/216362375.db2.gz	UXIXJRMKUKQIIV-OAHLLOKOSA-N	0	0	347.352	2.904	1	5		EFBFRN
O=[N+]([O-])c1ccc(N2CCc3c(cccc3[N+](=O)[O-])C2)c([N+](=O)[O-])c1	ZINC000073200349	280367663	/nfs/dbraw/zinc/36/76/63/280367663.db2.gz	IFWAQTLLHFXJNH-UHFFFAOYSA-N	0	0	344.283	2.974	1	5		EFBFRN
COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)[O-])cc1O	ZINC000013545532	717108509	/nfs/dbraw/zinc/10/85/09/717108509.db2.gz	JLMWCKYUUMRSRK-OOJLDXBWSA-N	0	0	345.395	2.899	1	5		EFBFRN
C[C@@H]1OC[C@@H]2[C@@H](C[C@H]3C4=Nc5ccccc5C4=C[C@@H]2[N+]3(C)[O-])[C@@H]1CO	ZINC000095587216	717139338	/nfs/dbraw/zinc/13/93/38/717139338.db2.gz	QBRLCJAKAJZYTI-YJJBEWBRSA-N	0	0	340.423	2.515	1	5		EFBFRN
C[C@@H]1C[C@@H](CCCC[N+]2([O-])CCC[C@@H]2[C@@H]2C[C@@H](C)C(=O)O2)OC1=O	ZINC000238783965	717163524	/nfs/dbraw/zinc/16/35/24/717163524.db2.gz	LSKCQFRFNXFNJF-QLCHXCOKSA-N	0	0	339.432	2.537	1	5		EFBFRN
C[C@@H]1OC[C@@H]2[C@@H](C[C@H]3C4=Nc5ccccc5C4=C[C@@H]2[N@+]3(C)[O-])[C@@H]1CO	ZINC000255260441	717171729	/nfs/dbraw/zinc/17/17/29/717171729.db2.gz	QBRLCJAKAJZYTI-OICAUIOYSA-N	0	0	340.423	2.515	1	5		EFBFRN
COc1ccc(OC)c(-c2nnc3nnc4c5ccccc5[nH]c4n32)c1	ZINC000098083616	219080868	/nfs/dbraw/zinc/08/08/68/219080868.db2.gz	WYYMCCVNBFSNCD-UHFFFAOYSA-N	0	0	346.350	2.838	1	5		EFBFRN
O=[N+]([O-])c1cnc(/C=C/c2ccccc2Br)n1CCO	ZINC000103255994	219277216	/nfs/dbraw/zinc/27/72/16/219277216.db2.gz	ZGQOKISCJJCCLR-AATRIKPKSA-N	0	0	338.161	2.717	1	5		EFBFRN
COc1cccc2c3c4c5c(cc6c(c5c12)OCO6)CCN4C(=O)C3=O	ZINC000095913547	290983039	/nfs/dbraw/zinc/98/30/39/290983039.db2.gz	VAFXQESXYXYGGK-UHFFFAOYSA-N	0	0	347.326	2.816	1	5	biogenic,in-vitro	EFBFRN
O=C(N[C@@H]1CCCC[C@H]1O)c1ccc2oc3ccccc3c(=O)c2c1	ZINC000040401744	213299109	/nfs/dbraw/zinc/29/91/09/213299109.db2.gz	YPJHCWFODUYCEN-HZPDHXFCSA-N	0	0	337.375	2.980	1	5		EFBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2	ZINC000072122776	216015511	/nfs/dbraw/zinc/01/55/11/216015511.db2.gz	IXUWKDINJWESQG-SNVBAGLBSA-N	0	0	345.233	2.530	1	5		EFBFRN
C[C@@H]1O[C@H](c2ccc([N+](=O)[O-])cc2)OC[C@H]1NC(=O)c1ccccc1	ZINC000028826484	212639159	/nfs/dbraw/zinc/63/91/59/212639159.db2.gz	WHRTYKQAKGAXTP-BJOOFOGMSA-N	0	0	342.351	2.827	1	5		EFBFRN
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ncnc2nn3ccccc3c21	ZINC000028134314	212600914	/nfs/dbraw/zinc/60/09/14/212600914.db2.gz	XIDJQQGLLNEFTP-UHFFFAOYSA-N	0	0	349.310	2.830	1	5		EFBFRN
O=C(Nc1ccc(O)cc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12	ZINC000013760670	211632357	/nfs/dbraw/zinc/63/23/57/211632357.db2.gz	HDDCQKJMNNOBJT-UHFFFAOYSA-N	0	0	325.280	2.603	1	5		EFBFRN
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(NCc1ccccc1)S2	ZINC000095584893	218440820	/nfs/dbraw/zinc/44/08/20/218440820.db2.gz	OZNKZSITBKPABQ-UHFFFAOYSA-N	0	0	349.393	2.535	1	5		EFBFRN
Cc1nn2c(nc(/C=C/c3ccc(F)cc3)c([N+](=O)[O-])c2=O)s1	ZINC000006494206	210640781	/nfs/dbraw/zinc/64/07/81/210640781.db2.gz	MKUQGFSCXMUTBF-QPJJXVBHSA-N	0	0	332.316	2.677	1	5		EFBFRN
CC1=C/C(=C/CCC[N+]2([O-])CCC[C@H]2[C@H]2C=C(C)C(=O)O2)OC1=O	ZINC000014636777	717110888	/nfs/dbraw/zinc/11/08/88/717110888.db2.gz	UUFXPZXKYDOLIQ-QPTGGWRMSA-N	0	0	333.384	2.502	1	5		EFBFRN
O=C([O-])CCC[C@@H]1[C@H]2CCC[N@+]3([O-])CCC[C@@H](C[N@@H+]1CC1CC1)[C@@H]23	ZINC000253733823	717168174	/nfs/dbraw/zinc/16/81/74/717168174.db2.gz	HNMGWVJBZMTABI-MYNNRCAZSA-N	0	0	336.476	2.839	1	5		EFBFRN
CC1(C)Oc2cc([N+](=O)[O-])sc2[C@@H](NC(=O)c2ccccc2)[C@@H]1O	ZINC000028770734	202176550	/nfs/dbraw/zinc/17/65/50/202176550.db2.gz	QEKCFZWVIXKDCD-OCCSQVGLSA-N	0	0	348.380	2.659	1	5		EFBFRN
Cc1nccn1-c1nc(N[C@H]2CC=CC[C@H]2C)nc(C)c1[N+](=O)[O-]	ZINC000028821466	202177710	/nfs/dbraw/zinc/17/77/10/202177710.db2.gz	LZMXEGIDZRPZTR-MFKMUULPSA-N	0	0	328.376	2.954	1	5		EFBFRN
Nc1nc2c(cnn2Cc2ccccc2[N+](=O)[O-])c(-c2ccco2)n1	ZINC000029046780	202179949	/nfs/dbraw/zinc/17/99/49/202179949.db2.gz	IBFJHCJKQVECLP-UHFFFAOYSA-N	0	0	336.311	2.625	1	5		EFBFRN
Nc1cc(S(=O)(=O)c2ccccc2F)c([N+](=O)[O-])c2cccnc12	ZINC000029482755	202187681	/nfs/dbraw/zinc/18/76/81/202187681.db2.gz	AQWXTPHDFOBIBQ-UHFFFAOYSA-N	0	0	347.327	2.697	1	5		EFBFRN
Nc1nc(NC(=O)c2ccccc2F)c([N+](=O)[O-])c(-c2ccco2)n1	ZINC000043120105	202508616	/nfs/dbraw/zinc/50/86/16/202508616.db2.gz	NMWQGSJOLWAPEH-UHFFFAOYSA-N	0	0	343.274	2.618	1	5		EFBFRN
COc1ccc([S@]2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1	ZINC000073162023	203259203	/nfs/dbraw/zinc/25/92/03/203259203.db2.gz	ZKWRDUJVZQZRNO-NRFANRHFSA-N	0	0	338.366	2.526	1	5		EFBFRN
COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12	ZINC000096273860	203887301	/nfs/dbraw/zinc/88/73/01/203887301.db2.gz	WQDQVYGCTAVNKI-UHFFFAOYSA-N	0	0	339.307	2.728	1	5		EFBFRN
CCc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])o3)O2)cc1	ZINC000169348080	206553337	/nfs/dbraw/zinc/55/33/37/206553337.db2.gz	ZARKETKGHVGDCC-MRXNPFEDSA-N	0	0	329.312	2.989	1	5		EFBFRN
COCn1c2ccccc2c(=O)c2c1cc(OC)c(OC)c2OC	ZINC000014774889	560226067	/nfs/dbraw/zinc/22/60/67/560226067.db2.gz	RVFSXHMVSWIGES-UHFFFAOYSA-N	0	0	329.352	2.784	1	5	biogenic,in-vitro	EFBFRN
COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@H]1CCO[C@H]1O2	ZINC000014715668	571721455	/nfs/dbraw/zinc/72/14/55/571721455.db2.gz	RHGQIWVTIHZRLI-CVJBHZAOSA-N	0	0	326.304	2.883	1	5	endogenous,in-man	EFBFRN
CC[C@@H]1[C@@H]2[C@]34CC[N+]2([O-])CC[C@@H]1C(C(=O)OC)=C3Nc1ccccc14	ZINC000014824487	717111110	/nfs/dbraw/zinc/11/11/10/717111110.db2.gz	YNCJDBRZKNLHIH-LINCVASOSA-N	0	0	340.423	2.924	1	5		EFBFRN
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CC[N+]3([O-])CC2	ZINC000015203648	717111191	/nfs/dbraw/zinc/11/11/91/717111191.db2.gz	LAYFSBDIAGEQJD-YMNQCSKTSA-N	0	0	329.396	2.685	1	5		EFBFRN
C[N+]12CC[C@@]34c5ccccc5N[C@]35CC[C@@](CCC1)(C[C@@H]5C(=O)[O-])[C@H]42	ZINC000238762643	717162667	/nfs/dbraw/zinc/16/26/67/717162667.db2.gz	WHGVBUUDZLTMQW-KSDLINPOSA-O	0	0	339.459	2.986	1	5		EFBFRN
O=C([O-])CCC[C@@H]1[C@H]2CCC[N@@+]3([O-])CCC[C@@H](C[N@@H+]1CC1CC1)[C@@H]23	ZINC000253733811	717168203	/nfs/dbraw/zinc/16/82/03/717168203.db2.gz	HNMGWVJBZMTABI-DBALVGSCSA-N	0	0	336.476	2.839	1	5		EFBFRN
O=C1c2cc([N+](=O)[O-])c(N3CCCC3)cc2C(=O)N1c1ccccc1	ZINC000004686362	210247817	/nfs/dbraw/zinc/24/78/17/210247817.db2.gz	HGBJMRZIBQXRLK-UHFFFAOYSA-N	0	0	337.335	2.996	3	5		EFBFRN
O=C(OCc1ccccc1)[C@@H]1COC(c2ccc(F)cc2[N+](=O)[O-])=N1	ZINC000049050307	213981949	/nfs/dbraw/zinc/98/19/49/213981949.db2.gz	ADEJUWWKVDVCEO-AWEZNQCLSA-N	0	0	344.298	2.623	1	5		EFBFRN
CC(C)n1c2ccccc2[n+]([O-])c2c(=O)nc(-c3ccccc3)nc1-2	ZINC000101080242	219114977	/nfs/dbraw/zinc/11/49/77/219114977.db2.gz	ZULIZNTYARXIGU-UHFFFAOYSA-N	0	0	332.363	2.778	1	5		EFBFRN
CC(C)(C)C(=O)NC(NC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1	ZINC000003303197	210001916	/nfs/dbraw/zinc/00/19/16/210001916.db2.gz	WPVXHFDYHVWFNK-UHFFFAOYSA-N	0	0	335.404	2.918	3	5		EFBFRN
Nc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2SC(=O)NC2=O)o1	ZINC000038266657	213205996	/nfs/dbraw/zinc/20/59/96/213205996.db2.gz	VLFRYVDGGZBPTG-SDQBBNPISA-N	0	0	331.309	2.761	1	5		EFBFRN
COc1cc(O)c2c(=O)c3cc([N+](=O)[O-])c(Cl)cc3n(C)c2c1	ZINC000035965512	213053423	/nfs/dbraw/zinc/05/34/23/213053423.db2.gz	PPEYCKUIYPNHFL-UHFFFAOYSA-N	0	0	334.715	2.968	1	5		EFBFRN
O=C(Cn1cc2cccc([N+](=O)[O-])c2n1)c1ccc([N+](=O)[O-])cc1	ZINC000073198398	216361947	/nfs/dbraw/zinc/36/19/47/216361947.db2.gz	OETAMAZZMZPGRB-UHFFFAOYSA-N	0	0	326.268	2.736	1	5		EFBFRN
COc1ccc2c([nH]c3cc(OC)c(OC)c(OC)c3c2=O)c1OC	ZINC000014639464	211749930	/nfs/dbraw/zinc/74/99/30/211749930.db2.gz	CCYFNSHESGHUKB-UHFFFAOYSA-N	0	0	345.351	2.724	1	5		EFBFRN
O=C1c2ccccc2N(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000095593054	218442451	/nfs/dbraw/zinc/44/24/51/218442451.db2.gz	ZWXUVRJUSWPGML-UHFFFAOYSA-N	0	0	345.292	2.740	1	5		EFBFRN
CCN1c2ncccc2C(=O)N(C)c2cc(Cl)c([N+](=O)[O-])nc21	ZINC000006385159	210626467	/nfs/dbraw/zinc/62/64/67/210626467.db2.gz	IFKPUHANIFRUNP-UHFFFAOYSA-N	0	0	333.735	2.786	1	5		EFBFRN
COc1ccc2c(c1)oc1ccc(CN3CCN(C)CC3)cc1c2=O	ZINC000096927925	218900673	/nfs/dbraw/zinc/90/06/73/218900673.db2.gz	KAAQWTLIDPSPCK-UHFFFAOYSA-N	0	0	338.407	2.702	1	5		EFBFRN
C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccccc1[N+](=O)[O-]	ZINC000005032549	210368232	/nfs/dbraw/zinc/36/82/32/210368232.db2.gz	VJCXDYYRMJTACP-SCRDCRAPSA-N	0	0	334.372	2.693	1	5		EFBFRN
COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[C@H](C2)[N+]1(C)[O-])OCO4	ZINC000015204428	560229126	/nfs/dbraw/zinc/22/91/26/560229126.db2.gz	NXKGXYXKEYAJTA-HGUAOMBGSA-N	0	0	341.363	2.969	1	5	biogenic,in-vitro	EFBFRN
CCc1ccc(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])o3)O2)cc1	ZINC000169348081	529618527	/nfs/dbraw/zinc/61/85/27/529618527.db2.gz	ZARKETKGHVGDCC-INIZCTEOSA-N	0	0	329.312	2.989	1	5		EFBFRN
O=[N+]([O-])c1cn(C[C@H](O)c2ccc(Cl)cc2)c(Br)n1	ZINC000066077251	215006812	/nfs/dbraw/zinc/00/68/12/215006812.db2.gz	PUSJQPBGIPKNHK-VIFPVBQESA-N	0	0	346.568	2.941	1	5		EFBFRN
CN(c1cc(C(=O)N2CCCC2)n(C)c1)c1ccc([N+](=O)[O-])cc1	ZINC000040413783	213300839	/nfs/dbraw/zinc/30/08/39/213300839.db2.gz	VKQSLUCATGFGKD-UHFFFAOYSA-N	0	0	328.372	2.937	1	5		EFBFRN
O=C1CS[C@H](c2c(F)cccc2Cl)N1[C@H]1CC[C@@H]1[N+](=O)[O-]	ZINC000040410449	213299812	/nfs/dbraw/zinc/29/98/12/213299812.db2.gz	NWFOGEPIYXJXFZ-OUJBWJOFSA-N	0	0	330.768	2.861	1	5		EFBFRN
Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1	ZINC000035323267	213021843	/nfs/dbraw/zinc/02/18/43/213021843.db2.gz	CXKKDMBQHWZSKG-UHFFFAOYSA-N	0	0	337.335	2.884	1	5	in-vivo	EFBFRN
COc1cc2c(cc1O)CC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)O2	ZINC000028468140	212620576	/nfs/dbraw/zinc/62/05/76/212620576.db2.gz	PZYUGCJFBMVZGZ-AWEZNQCLSA-N	0	0	344.323	2.641	1	5		EFBFRN
C[N+]1([O-])C[C@@H]2c3cc4c(cc3C[C@H]1c1cc3c(cc12)OCO3)OCO4	ZINC000014685299	717110714	/nfs/dbraw/zinc/11/07/14/717110714.db2.gz	HKSIYKWANOBROL-FKTKBCEVSA-N	0	0	339.347	2.831	1	5		EFBFRN
C[N+]12CC[C@]34c5ccccc5N[C@@]35CC[C@](CCC1)(C[C@H]5C(=O)[O-])[C@@H]42	ZINC000238739517	717162327	/nfs/dbraw/zinc/16/23/27/717162327.db2.gz	WHGVBUUDZLTMQW-SRRBXEMYSA-O	0	0	339.459	2.986	1	5		EFBFRN
O=[N+]([O-])c1c2nonc2c(Nc2ccc(F)cc2)cc1NCCCO	ZINC000004564860	210221719	/nfs/dbraw/zinc/22/17/19/210221719.db2.gz	FHHZOEZSHUCDJI-UHFFFAOYSA-N	0	0	347.306	2.808	1	5		EFBFRN
Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c2n1c1ccccc1c3=O	ZINC000101446276	219127504	/nfs/dbraw/zinc/12/75/04/219127504.db2.gz	XNZXFTANMDZXJU-UHFFFAOYSA-N	0	0	336.395	2.733	1	5		EFBFRN
O=C1CS[C@@H](c2c(F)cccc2Cl)N1[C@H]1CC[C@@H]1[N+](=O)[O-]	ZINC000040410452	213300053	/nfs/dbraw/zinc/30/00/53/213300053.db2.gz	NWFOGEPIYXJXFZ-KWBADKCTSA-N	0	0	330.768	2.861	1	5		EFBFRN
CC1(C)CNC(=O)c2cc3n(c2C1)CCc1cc([N+](=O)[O-])ccc1-3	ZINC000040379432	213295035	/nfs/dbraw/zinc/29/50/35/213295035.db2.gz	XWAJFSRFTRGNCP-UHFFFAOYSA-N	0	0	325.368	2.932	1	5		EFBFRN
Cc1sc2[nH]c(N)nc(=O)c2c1Sc1ccc([N+](=O)[O-])cc1	ZINC000038784031	213225836	/nfs/dbraw/zinc/22/58/36/213225836.db2.gz	DCYZSPHKXACGQZ-UHFFFAOYSA-N	0	0	334.382	2.935	1	5		EFBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](Oc1ccc(OC(F)(F)F)cc1)C2	ZINC000072122777	216015168	/nfs/dbraw/zinc/01/51/68/216015168.db2.gz	IXUWKDINJWESQG-JTQLQIEISA-N	0	0	345.233	2.530	1	5		EFBFRN
Cc1nc(C(F)(F)F)nc(NCCCn2ccnc2[N+](=O)[O-])c1C	ZINC000073168090	216359895	/nfs/dbraw/zinc/35/98/95/216359895.db2.gz	KIAYZSZGDQXIDI-UHFFFAOYSA-N	0	0	344.297	2.719	1	5		EFBFRN
O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccccc1[N+](=O)[O-]	ZINC000004870183	210308300	/nfs/dbraw/zinc/30/83/00/210308300.db2.gz	CARXIZTUWKIHCE-YNEHKIRRSA-N	0	0	332.356	2.903	1	5		EFBFRN
CC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)c2c(C)onc2C[C@]1(C)O	ZINC000001065254	278238182	/nfs/dbraw/zinc/23/81/82/278238182.db2.gz	QFIOBYZYLDTUAR-IKGGRYGDSA-N	0	0	330.340	2.535	1	5		EFBFRN
COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1CCO[C@H]1O2	ZINC000014715672	571721531	/nfs/dbraw/zinc/72/15/31/571721531.db2.gz	RHGQIWVTIHZRLI-ASCAZGACSA-N	0	0	326.304	2.883	1	5	endogenous,in-man	EFBFRN
O=C(CC[C@@H]1C(=O)C2CCN1CC2)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000026379543	202142398	/nfs/dbraw/zinc/14/23/98/202142398.db2.gz	LBUFKZCWRXMQQI-CYBMUJFWSA-N	0	0	336.775	2.874	1	5		EFBFRN
O=c1ccccn1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21	ZINC000026741746	202147277	/nfs/dbraw/zinc/14/72/77/202147277.db2.gz	LDVYSAOVCQXJQP-UHFFFAOYSA-N	0	0	334.278	2.716	1	5		EFBFRN
C[NH+](C)CCNC(=O)c1cccc2nc3cccc(Cl)c3nc21	ZINC000027983320	202162469	/nfs/dbraw/zinc/16/24/69/202162469.db2.gz	VMELYRYRLGYPHH-UHFFFAOYSA-N	0	0	328.803	2.728	1	5		EFBFRN
CS(=O)(=O)Nc1ccc2cc3ccc4c(c3nc2c1)COCN4	ZINC000028021997	202163789	/nfs/dbraw/zinc/16/37/89/202163789.db2.gz	IBHBQNQYGLOBPA-UHFFFAOYSA-N	0	0	329.381	2.659	1	5		EFBFRN
O=C1NC(c2ccccc2)=C([N+](=O)[O-])[C@@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000028571683	202172398	/nfs/dbraw/zinc/17/23/98/202172398.db2.gz	WGJXDLRNBHFDPE-CQSZACIVSA-N	0	0	340.295	2.594	1	5		EFBFRN
Cc1c(O)ccc2c3ccc(NS(C)(=O)=O)c(C)c3c(=O)oc12	ZINC000028570346	202172553	/nfs/dbraw/zinc/17/25/53/202172553.db2.gz	YDPNHHGRSZZASJ-UHFFFAOYSA-N	0	0	333.365	2.640	1	5		EFBFRN
CCOC(=O)C1=C(C)NC(SC)=N[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000029312262	202184661	/nfs/dbraw/zinc/18/46/61/202184661.db2.gz	ITJORTXBVCGALI-CYBMUJFWSA-N	0	0	335.385	2.795	1	5		EFBFRN
Cc1nccn1-c1nc(N[C@H]2CC=CC[C@@H]2C)nc(C)c1[N+](=O)[O-]	ZINC000028821465	202177870	/nfs/dbraw/zinc/17/78/70/202177870.db2.gz	LZMXEGIDZRPZTR-GWCFXTLKSA-N	0	0	328.376	2.954	1	5		EFBFRN
Nc1cc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c2cccnc12	ZINC000029480657	202187971	/nfs/dbraw/zinc/18/79/71/202187971.db2.gz	NKMXAKWLQCPQHB-UHFFFAOYSA-N	0	0	329.337	2.558	1	5		EFBFRN
COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1	ZINC000045255615	202548232	/nfs/dbraw/zinc/54/82/32/202548232.db2.gz	LYXGBTQPFJRATQ-QGZVFWFLSA-N	0	0	341.323	2.843	1	5		EFBFRN
COC(=O)c1nn(C(=O)c2cccc(C)c2)c2cc([N+](=O)[O-])ccc12	ZINC000096273853	203887194	/nfs/dbraw/zinc/88/71/94/203887194.db2.gz	ZOKSKHWGOAWJSA-UHFFFAOYSA-N	0	0	339.307	2.728	1	5		EFBFRN
O=[N+]([O-])c1cccc(-c2nnc3nnc4c5ccccc5[nH]c4n32)c1	ZINC000098083611	203984305	/nfs/dbraw/zinc/98/43/05/203984305.db2.gz	MOBPSRZTNPPVJK-UHFFFAOYSA-N	0	0	331.295	2.729	1	5		EFBFRN
COC(=O)c1ccc(OCc2nc3cc([N+](=O)[O-])ccc3n2C)cc1	ZINC000103186807	204066053	/nfs/dbraw/zinc/06/60/53/204066053.db2.gz	UHNSXWVRIOIJKW-UHFFFAOYSA-N	0	0	341.323	2.847	1	5		EFBFRN
O=[N+]([O-])c1cnc(/C=C/c2ccc(Br)cc2)n1CCO	ZINC000103255952	204071022	/nfs/dbraw/zinc/07/10/22/204071022.db2.gz	JRNCYPJKYJQPFM-ZZXKWVIFSA-N	0	0	338.161	2.717	1	5		EFBFRN
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CC[N@+]3([O-])CC2	ZINC000255225492	560041580	/nfs/dbraw/zinc/04/15/80/560041580.db2.gz	LAYFSBDIAGEQJD-RYGJVYDSSA-N	0	0	329.396	2.685	1	5	biogenic,in-vitro	EFBFRN
CS(=O)(=O)c1ccc2[nH]c(-c3cc(F)cc([N+](=O)[O-])c3)nc2c1	ZINC000587160036	1316552292	/nfs/dbraw/zinc/55/22/92/1316552292.db2.gz	CWANLJANGIFPQP-UHFFFAOYSA-N	0	0	335.316	2.681	1	5		EFBFRN
C[C@@H]1C[C@@H](CCCC[N+]2([O-])CCC[C@@H]2[C@H]2C[C@@H](C)C(=O)O2)OC1=O	ZINC000238738029	717162350	/nfs/dbraw/zinc/16/23/50/717162350.db2.gz	LSKCQFRFNXFNJF-BDZWFFQZSA-N	0	0	339.432	2.537	1	5		EFBFRN
C/C=C1/C[N+]2([O-])CC[C@@]34C[C@@H]2[C@@H]1C(C(=O)OC)=C3Nc1ccccc14	ZINC000238766577	717163010	/nfs/dbraw/zinc/16/30/10/717163010.db2.gz	OBTCSDABKXJOMO-JPOAMXAKSA-N	0	0	338.407	2.844	1	5		EFBFRN
Cc1ncc([N+](=O)[O-])n1CCO[C@@H](c1ccccc1)c1cnccn1	ZINC000098085658	219080907	/nfs/dbraw/zinc/08/09/07/219080907.db2.gz	MLXOOHRDTODLNA-KRWDZBQOSA-N	0	0	339.355	2.696	1	5		EFBFRN
COc1cc2c(cc1OC)c1c(=O)[nH]c3ccccc3c1n(C)c2=O	ZINC000066251772	215027214	/nfs/dbraw/zinc/02/72/14/215027214.db2.gz	DCZYUXGMUCXBMG-UHFFFAOYSA-N	0	0	336.347	2.550	1	5		EFBFRN
O=C(NC1CCC(O)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000003448750	210043197	/nfs/dbraw/zinc/04/31/97/210043197.db2.gz	FOESLFSSONSUCN-UHFFFAOYSA-N	0	0	330.340	2.888	3	5		EFBFRN
Cn1c(COc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21	ZINC000103188145	219267561	/nfs/dbraw/zinc/26/75/61/219267561.db2.gz	BDRKAHRUKQBXHT-UHFFFAOYSA-N	0	0	327.296	2.789	1	5		EFBFRN
Cc1nc(N(C)Cc2ccccc2)nc(N2CCCC2)c1[N+](=O)[O-]	ZINC000040568183	213352736	/nfs/dbraw/zinc/35/27/36/213352736.db2.gz	NMZUIDKYKYLUEX-UHFFFAOYSA-N	0	0	327.388	2.930	1	5		EFBFRN
O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1	ZINC000038387927	213208686	/nfs/dbraw/zinc/20/86/86/213208686.db2.gz	DENIPLMYQYHPPA-UHFFFAOYSA-N	0	0	333.311	2.838	1	5		EFBFRN
O=[N+]([O-])c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)o1	ZINC000072177602	216066060	/nfs/dbraw/zinc/06/60/60/216066060.db2.gz	PXWKQBDGFSYFAY-UHFFFAOYSA-N	0	0	327.325	2.804	1	5		EFBFRN
C[S@@](=O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000029127717	212653180	/nfs/dbraw/zinc/65/31/80/212653180.db2.gz	GERVQWAVCOQJLT-DEOSSOPVSA-N	0	0	343.364	2.565	1	5		EFBFRN
COc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CCO)[nH]c4c2c1	ZINC000027109214	212546957	/nfs/dbraw/zinc/54/69/57/212546957.db2.gz	OCLDCVSGZONTSE-UHFFFAOYSA-N	0	0	326.312	2.580	1	5		EFBFRN
COC1=N[C@@H]2Nc3ccccc3N(C)[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004123743	135662431	/nfs/dbraw/zinc/66/24/31/135662431.db2.gz	KRNGHXQYXMLRDK-ULQDDVLXSA-N	0	0	338.367	2.994	1	5		EFBFRN
CC(C)(O)CCc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c21	ZINC000014819787	560226870	/nfs/dbraw/zinc/22/68/70/560226870.db2.gz	HBLDDRXQYPHQQU-UHFFFAOYSA-N	0	0	330.336	2.767	1	5	biogenic,in-vitro	EFBFRN
COc1ccc2c(c1)[C@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CC[N+]1(C)[O-]	ZINC000014618028	717110589	/nfs/dbraw/zinc/11/05/89/717110589.db2.gz	LMHXWMJTLONGGL-IJXZTRCJSA-N	0	0	341.363	2.680	1	5		EFBFRN
C/C=C1/[C@@H]2[C@@]34CC[N+]2([O-])CC[C@@H]1C(C(=O)OC)=C3Nc1ccccc14	ZINC000238785445	717163451	/nfs/dbraw/zinc/16/34/51/717163451.db2.gz	VSVUYWHJSOBUDT-MIDORFNMSA-N	0	0	338.407	2.844	1	5		EFBFRN
O=[N+]([O-])c1cn(C[C@H](O)c2ccc(F)cc2F)c(Br)n1	ZINC000066078973	215007815	/nfs/dbraw/zinc/00/78/15/215007815.db2.gz	ZXSHPNMZGADMJL-VIFPVBQESA-N	0	0	348.103	2.566	1	5		EFBFRN
Cc1ccn2c(c1)nc(-c1ccc([O-])c([N+](=O)[O-])c1)c2C[NH+](C)C	ZINC000103214670	219271744	/nfs/dbraw/zinc/27/17/44/219271744.db2.gz	QEOQGVFGGUEMIK-UHFFFAOYSA-N	0	0	326.356	2.985	1	5		EFBFRN
COc1cc(/C=C/c2nnc(-c3cc([N+](=O)[O-])cn3C)o2)ccc1O	ZINC000103287108	219283811	/nfs/dbraw/zinc/28/38/11/219283811.db2.gz	YZVXYDHSVOMWEE-GQCTYLIASA-N	0	0	342.311	2.868	1	5		EFBFRN
O=C([O-])CCC[C@@H]1[C@H]2CCC[N+]3([O-])CCC[C@@H](C[N@@H+]1CC1CC1)[C@@H]23	ZINC000072113615	216011473	/nfs/dbraw/zinc/01/14/73/216011473.db2.gz	HNMGWVJBZMTABI-LVIAMWJXSA-N	0	0	336.476	2.839	1	5		EFBFRN
CCOC(=O)c1nn(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12	ZINC000072177323	216066232	/nfs/dbraw/zinc/06/62/32/216066232.db2.gz	MLZMOVDZLKAKBX-UHFFFAOYSA-N	0	0	339.307	2.810	1	5		EFBFRN
C[C@@H]1O[C@H](c2cccc([N+](=O)[O-])c2)OC[C@H]1NC(=O)c1ccccc1	ZINC000028826486	212639026	/nfs/dbraw/zinc/63/90/26/212639026.db2.gz	KPGUAVQPUWUYTO-BJOOFOGMSA-N	0	0	342.351	2.827	1	5		EFBFRN
C[C@H]1[C@H](NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])CCC[C@@H]1C	ZINC000005032561	210369316	/nfs/dbraw/zinc/36/93/16/210369316.db2.gz	VJCXDYYRMJTACP-OUCADQQQSA-N	0	0	334.372	2.693	1	5		EFBFRN
O=C1COc2cc3nc(-c4cc(F)cc([N+](=O)[O-])c4)[nH]c3cc2N1	ZINC000587160145	1316552212	/nfs/dbraw/zinc/55/22/12/1316552212.db2.gz	IXBOTIHYUPKMPA-UHFFFAOYSA-N	0	0	328.259	2.608	1	5		EFBFRN
CC[C@H]1[C@@H]2[C@@]34CC[N+]2([O-])CC[C@@H]1C(C(=O)OC)=C3Nc1ccccc14	ZINC000001565134	717088539	/nfs/dbraw/zinc/08/85/39/717088539.db2.gz	YNCJDBRZKNLHIH-CKKDQYLBSA-N	0	0	340.423	2.924	1	5		EFBFRN
COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)[N+](C)([O-])CC4)OCO3	ZINC000013380113	717107878	/nfs/dbraw/zinc/10/78/78/717107878.db2.gz	XXYXOPLUMPTYRX-SVZXGPMESA-N	0	0	341.363	2.894	1	5		EFBFRN
CC[C@@H]1[C@@H]2[C@@]34CC[N+]2([O-])CC[C@@H]1C(C(=O)OC)=C3Nc1ccccc14	ZINC000238762633	717162681	/nfs/dbraw/zinc/16/26/81/717162681.db2.gz	YNCJDBRZKNLHIH-CYDXWDMWSA-N	0	0	340.423	2.924	1	5		EFBFRN
Cc1nccn1-c1nc(N(C)Cc2ccccc2)nc(C)c1[N+](=O)[O-]	ZINC000003923352	210093752	/nfs/dbraw/zinc/09/37/52/210093752.db2.gz	ODUYIJQNFGQGOG-UHFFFAOYSA-N	0	0	338.371	2.824	1	5		EFBFRN
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2oc3ccc([N+](=O)[O-])cc3c(=O)c12	ZINC000044431180	213624105	/nfs/dbraw/zinc/62/41/05/213624105.db2.gz	ZSPUYGCUVVSGFI-UHFFFAOYSA-N	0	0	345.223	2.979	1	5		EFBFRN
C[N+](C)(C)CCO[P@](=O)([O-])Cc1ccc(Br)cc1	ZINC000103250447	219275054	/nfs/dbraw/zinc/27/50/54/219275054.db2.gz	FTTDYYBVZCWKHD-UHFFFAOYSA-O	0	0	337.174	2.857	1	5		EFBFRN
O=[N+]([O-])c1cnc(/C=C/c2cccc(Br)c2)n1CCO	ZINC000103255972	219277088	/nfs/dbraw/zinc/27/70/88/219277088.db2.gz	UJODKFCAWXQTMA-SNAWJCMRSA-N	0	0	338.161	2.717	1	5		EFBFRN
COc1cc2c(=O)oc3cc4c(cc3c2c(OC)c1OC)OCO4	ZINC000040835306	213392016	/nfs/dbraw/zinc/39/20/16/213392016.db2.gz	MGLFOCADIAKRMS-UHFFFAOYSA-N	0	0	330.292	2.701	1	5		EFBFRN
O=C(Nc1nc2cccc([N+](=O)[O-])c2[nH]1)c1cccc([N+](=O)[O-])c1	ZINC000040762597	213384217	/nfs/dbraw/zinc/38/42/17/213384217.db2.gz	VPZCCONTCXGKKV-UHFFFAOYSA-N	0	0	327.256	2.632	1	5		EFBFRN
C=C/C1=C\Cc2ccccc2[C@H](C[N+](=O)[O-])[C@](C(C)=O)(C(=O)OC)C1	ZINC000038140842	213202111	/nfs/dbraw/zinc/20/21/11/213202111.db2.gz	WHOBVIWASJLCOS-MJTSJRRZSA-N	0	0	343.379	2.854	1	5		EFBFRN
C=C/C1=C\Cc2ccccc2[C@H](C[N+](=O)[O-])[C@@](C(C)=O)(C(=O)OC)C1	ZINC000037867840	213171218	/nfs/dbraw/zinc/17/12/18/213171218.db2.gz	WHOBVIWASJLCOS-IUYSQCCWSA-N	0	0	343.379	2.854	1	5		EFBFRN
CCOC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1	ZINC000072108929	216010522	/nfs/dbraw/zinc/01/05/22/216010522.db2.gz	PUNHUUKPMKAWFN-UHFFFAOYSA-N	0	0	337.313	2.839	1	5		EFBFRN
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)nn2c1C=O	ZINC000073140005	216355219	/nfs/dbraw/zinc/35/52/19/216355219.db2.gz	VYGTUOKCWVVINX-UHFFFAOYSA-N	0	0	348.340	2.504	1	5		EFBFRN
COc1cc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N)c2cc1OC	ZINC000073223371	216366459	/nfs/dbraw/zinc/36/64/59/216366459.db2.gz	ORYYJRMHBJFMHX-UHFFFAOYSA-N	0	0	341.327	2.881	1	5		EFBFRN
Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCCC[C@@H]1C	ZINC000084723122	217636250	/nfs/dbraw/zinc/63/62/50/217636250.db2.gz	VWBIXFXBRDEEPQ-JTQLQIEISA-N	0	0	328.463	2.992	1	5		EFBFRN
COc1cc2c(cc1O)C[C@@H]1c3c(cc(OC)c(O)c3-2)CC[N+]1(C)[O-]	ZINC000014557977	560222347	/nfs/dbraw/zinc/22/23/47/560222347.db2.gz	MMMBWFLXCHRYGD-CRIUFTBBSA-N	0	0	343.379	2.880	1	5	biogenic,in-vitro	EFBFRN
COc1cc2c(cc1O)C[C@H]1c3cc4c(cc3C[C@@H]2[N+]1(C)[O-])OCO4	ZINC000015204438	560229186	/nfs/dbraw/zinc/22/91/86/560229186.db2.gz	WKFUCDKSFITCAL-HGUAOMBGSA-N	0	0	341.363	2.969	1	5	biogenic,in-vitro	EFBFRN