smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc2c3ccccc3c(=O)oc12	ZINC000002117988	569182715	/nfs/dbraw/zinc/18/27/15/569182715.db2.gz	IORPODXKAPDURQ-FQEVSTJZSA-N	-1	0	440.452	1.975	50	5	biogenic	IDBARM
NC(=O)NCCC[C@H](NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)[O-]	ZINC000002124614	569183916	/nfs/dbraw/zinc/18/39/16/569183916.db2.gz	LXZFBMZQXNSFRB-INIZCTEOSA-N	-1	0	427.413	1.343	50	5	biogenic	IDBARM
COCCCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000009095366	569293733	/nfs/dbraw/zinc/29/37/33/569293733.db2.gz	VTCPZTZSTUHRCT-UHFFFAOYSA-N	-1	0	429.476	1.710	50	5		IDBARM
Cc1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2NCCO)ccc1OCC(=O)[O-]	ZINC000057991118	569444323	/nfs/dbraw/zinc/44/43/23/569444323.db2.gz	BHPHKWABUXHBMY-UHFFFAOYSA-N	-1	0	425.419	1.572	50	5		IDBARM
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000009372965	562969602	/nfs/dbraw/zinc/96/96/02/562969602.db2.gz	WOWYAHIOHVKJPP-UHFFFAOYSA-N	-1	0	427.460	1.417	50	5		IDBARM
CCOc1ccc(-n2c(=O)[nH]c3nc4cc(NC(=O)CCC(=O)[O-])ccc4nc3c2=O)cc1	ZINC000002114944	569182314	/nfs/dbraw/zinc/18/23/14/569182314.db2.gz	GODZUBTVFLDRCK-UHFFFAOYSA-N	-1	0	449.423	1.824	50	5	biogenic	IDBARM
COc1cc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C(=O)[O-])cc1OC	ZINC000002370160	569286394	/nfs/dbraw/zinc/28/63/94/569286394.db2.gz	HAUGWASDDANQOJ-UHFFFAOYSA-N	-1	0	429.341	1.545	50	5		IDBARM
COc1ccc(N2CCCS2(=O)=O)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000009569131	569547579	/nfs/dbraw/zinc/54/75/79/569547579.db2.gz	UNIYPLJHVWOCRC-UHFFFAOYSA-N	-1	0	427.460	1.944	50	5		IDBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)O[C@H](C)C(N)=O)c1	ZINC000009702406	569561320	/nfs/dbraw/zinc/56/13/20/569561320.db2.gz	UIVAPPMMTSSTQI-SECBINFHSA-N	-1	0	441.393	1.574	50	5		IDBARM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N1c1ccc(F)cc1	ZINC000009123267	132305191	/nfs/dbraw/zinc/30/51/91/132305191.db2.gz	JFSQCMFCQWCEPE-UTKZUKDTSA-N	-1	0	440.387	1.765	50	5		IDBARM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]12	ZINC000012376669	527057246	/nfs/dbraw/zinc/05/72/46/527057246.db2.gz	AALINAZXSVYISB-UTKZUKDTSA-N	-1	0	438.465	1.790	50	5		IDBARM
O=C([O-])CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1	ZINC000013562050	556698308	/nfs/dbraw/zinc/69/83/08/556698308.db2.gz	QRGBMSVMJLKNPL-YRNVUSSQSA-N	-1	0	438.190	1.922	50	5		IDBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1	ZINC000009971417	562978156	/nfs/dbraw/zinc/97/81/56/562978156.db2.gz	NOIQVBWKDSREQK-HNNXBMFYSA-N	-1	0	441.487	1.853	50	5		IDBARM
Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(C)c1[N+](=O)[O-]	ZINC000009438875	569535026	/nfs/dbraw/zinc/53/50/26/569535026.db2.gz	WMSHCIBJLMYUBE-UHFFFAOYSA-N	-1	0	431.434	1.638	50	5		IDBARM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1O	ZINC000009763253	569566616	/nfs/dbraw/zinc/56/66/16/569566616.db2.gz	CJICHCSNGGGKMI-NSCUHMNNSA-N	-1	0	431.142	1.873	50	5		IDBARM
CN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000096319687	557199378	/nfs/dbraw/zinc/19/93/78/557199378.db2.gz	LFMPANLGNBHPNA-UHFFFAOYSA-N	-1	0	440.503	1.332	50	5		IDBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000002060865	562925705	/nfs/dbraw/zinc/92/57/05/562925705.db2.gz	RQBRZYMQDBDNTC-UHFFFAOYSA-N	-1	0	427.460	1.417	50	5		IDBARM
CC(C)[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)[O-]	ZINC000002113627	569182200	/nfs/dbraw/zinc/18/22/00/569182200.db2.gz	ZDQSLVLXTKKGPN-FQEVSTJZSA-N	-1	0	426.425	1.667	50	5	biogenic	IDBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	ZINC000009613463	569553031	/nfs/dbraw/zinc/55/30/31/569553031.db2.gz	AMDKBQVURSUDOU-UHFFFAOYSA-N	-1	0	441.487	1.725	50	5		IDBARM
COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@H](C)C(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000035419891	521926891	/nfs/dbraw/zinc/92/68/91/521926891.db2.gz	AONSYSVFWMATOI-CDCQXCROSA-N	-1	0	443.412	1.972	50	5		IDBARM
COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)NC3CC3)ccc2O)c([N+](=O)[O-])c1	ZINC000072293459	556502657	/nfs/dbraw/zinc/50/26/57/556502657.db2.gz	XDBJNRZAOPUBRR-UHFFFAOYSA-N	-1	0	443.459	1.551	50	5		IDBARM
CCOC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000013120480	562984656	/nfs/dbraw/zinc/98/46/56/562984656.db2.gz	VKUFFNVBHZSYMQ-MRXNPFEDSA-N	-1	0	447.425	1.705	50	5		IDBARM
CNC(=O)[C@@]1(C(=O)[O-])Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@@H]21	ZINC000524731806	569126598	/nfs/dbraw/zinc/12/65/98/569126598.db2.gz	KXFRSNOEOACJPR-OUXBTTMJSA-N	-1	0	438.440	1.122	50	5	biogenic	IDBARM
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@H](C)C(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000008426491	569464105	/nfs/dbraw/zinc/46/41/05/569464105.db2.gz	AONSYSVFWMATOI-KMHUVPDISA-N	-1	0	443.412	1.972	50	5		IDBARM
C[C@@H]1CN(c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2[N+](=O)[O-])C[C@@H](C)O1	ZINC000008857435	132296468	/nfs/dbraw/zinc/29/64/68/132296468.db2.gz	YMGASQFYYDUPTE-CHWSQXEVSA-N	-1	0	427.479	1.694	50	5		IDBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N1c1ccc(F)cc1	ZINC000009123266	132304977	/nfs/dbraw/zinc/30/49/77/132304977.db2.gz	JFSQCMFCQWCEPE-DYESRHJHSA-N	-1	0	440.387	1.765	50	5		IDBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000014230165	557326461	/nfs/dbraw/zinc/32/64/61/557326461.db2.gz	WLCBFEIHIZXNGC-UHFFFAOYSA-N	-1	0	427.460	1.417	50	5		IDBARM
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1cc(S(=O)(=O)NC2CC2)ccc1O	ZINC000078869549	569319566	/nfs/dbraw/zinc/31/95/66/569319566.db2.gz	DKOSEKYSLFLSHT-UHFFFAOYSA-N	-1	0	427.460	1.850	50	5		IDBARM
COC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@H](c2cc([N+](=O)[O-])ccc2[O-])[C@H]1C(=O)OC	ZINC000002713577	569417952	/nfs/dbraw/zinc/41/79/52/569417952.db2.gz	KEVXQYVXTVVSMH-CKYFFXLPSA-N	-1	0	426.428	1.619	50	5		IDBARM
COc1ccccc1C(=O)[N-]C(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012919330	524345055	/nfs/dbraw/zinc/34/50/55/524345055.db2.gz	QIBLAAKAESSFEJ-UHFFFAOYSA-N	-1	0	449.803	1.486	50	5		IDBARM
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000008426489	556168803	/nfs/dbraw/zinc/16/88/03/556168803.db2.gz	AONSYSVFWMATOI-DGGAMASNSA-N	-1	0	443.412	1.972	50	5		IDBARM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3cccc(OC)c3OC)C2=C1O	ZINC000104136554	557451184	/nfs/dbraw/zinc/45/11/84/557451184.db2.gz	VIMZKSWSPLNAGX-YJBOKZPZSA-N	-1	0	427.369	1.913	50	5		IDBARM
CCOC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000013120482	562984633	/nfs/dbraw/zinc/98/46/33/562984633.db2.gz	VKUFFNVBHZSYMQ-INIZCTEOSA-N	-1	0	447.425	1.705	50	5		IDBARM
O=C([O-])CNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1	ZINC000002819124	569422832	/nfs/dbraw/zinc/42/28/32/569422832.db2.gz	GVGAMOPEOGGJIV-XFFZJAGNSA-N	-1	0	438.190	1.922	50	5		IDBARM
O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000003454284	569451689	/nfs/dbraw/zinc/45/16/89/569451689.db2.gz	HMCPKVSYOZQIEN-OAHLLOKOSA-N	-1	0	429.410	1.898	50	5		IDBARM
O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000003454288	569451749	/nfs/dbraw/zinc/45/17/49/569451749.db2.gz	HMCPKVSYOZQIEN-HNNXBMFYSA-N	-1	0	429.410	1.898	50	5		IDBARM
COc1n[nH]c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ncn3)cc2)c1[N+](=O)[O-]	ZINC000008440409	569464251	/nfs/dbraw/zinc/46/42/51/569464251.db2.gz	MTVXITIYCYETAS-UHFFFAOYSA-N	-1	0	449.405	1.178	50	5		IDBARM
CCOC(=O)c1cnc(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[n-]c1C(F)(F)F	ZINC000008618124	569469414	/nfs/dbraw/zinc/46/94/14/569469414.db2.gz	HCNIUPDBFLIZIA-UHFFFAOYSA-N	-1	0	435.340	1.886	50	5		IDBARM
Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1NC(=O)c1ccco1	ZINC000009599488	569551285	/nfs/dbraw/zinc/55/12/85/569551285.db2.gz	IAFLFQXXGNOFRP-UHFFFAOYSA-N	-1	0	430.402	1.836	50	5		IDBARM
COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000035419890	521921459	/nfs/dbraw/zinc/92/14/59/521921459.db2.gz	AONSYSVFWMATOI-ZENNRRHLSA-N	-1	0	443.412	1.972	50	5		IDBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]	ZINC000013615400	556702222	/nfs/dbraw/zinc/70/22/22/556702222.db2.gz	RNFVIQZXFPBWDY-UHFFFAOYSA-N	-1	0	441.487	1.725	50	5		IDBARM
CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(CCO)CC3)c([O-])n2n1	ZINC000015391757	568761786	/nfs/dbraw/zinc/76/17/86/568761786.db2.gz	SWPKUUQWGXXGBB-MRXNPFEDSA-N	-1	0	432.506	1.666	50	5		IDBARM
O=C(CCCNC(=O)C1CC1)[N-]S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000089773083	569162532	/nfs/dbraw/zinc/16/25/32/569162532.db2.gz	MQGYNFRCVMITFN-UHFFFAOYSA-N	-1	0	434.268	1.469	50	5		IDBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)C(N)=O)c1	ZINC000009702387	569561289	/nfs/dbraw/zinc/56/12/89/569561289.db2.gz	UIVAPPMMTSSTQI-VIFPVBQESA-N	-1	0	441.393	1.574	50	5		IDBARM
CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCN(CCO)CC3)c([O-])n2n1	ZINC000015391755	522537477	/nfs/dbraw/zinc/53/74/77/522537477.db2.gz	SWPKUUQWGXXGBB-INIZCTEOSA-N	-1	0	432.506	1.666	50	5		IDBARM
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2O)c1C	ZINC000012535912	525555811	/nfs/dbraw/zinc/55/58/11/525555811.db2.gz	ILJQIUHGZWYQIU-UHFFFAOYSA-N	-1	0	429.476	1.968	50	5		IDBARM
C[C@H](NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000013544792	556696475	/nfs/dbraw/zinc/69/64/75/556696475.db2.gz	FOVDGTFIMUAIAD-URXIRXLPSA-N	-1	0	427.369	1.684	50	5		IDBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455823	557286350	/nfs/dbraw/zinc/28/63/50/557286350.db2.gz	YAPLPKSOEYQWEP-SFHVURJKSA-N	-1	0	449.423	1.896	50	5		IDBARM
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000016676217	568937406	/nfs/dbraw/zinc/93/74/06/568937406.db2.gz	AIXGEAWIEDNXCV-RIYZIHGNSA-N	-1	0	429.385	1.584	50	5		IDBARM
O=C([O-])c1cccnc1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000013090361	569309291	/nfs/dbraw/zinc/30/92/91/569309291.db2.gz	VFHCWNZUWGXIDS-UHFFFAOYSA-N	-1	0	425.444	1.860	50	5		IDBARM
Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000008456487	569465017	/nfs/dbraw/zinc/46/50/17/569465017.db2.gz	STBQPUKVEJMZMN-CVEARBPZSA-N	-1	0	432.392	1.777	50	5		IDBARM
Cc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	ZINC000009539465	569545639	/nfs/dbraw/zinc/54/56/39/569545639.db2.gz	XWSLPTCLYVPSJZ-UHFFFAOYSA-N	-1	0	441.487	1.725	50	5		IDBARM
CCOc1cc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc([N+](=O)[O-])c1[O-]	ZINC000035877220	520689536	/nfs/dbraw/zinc/68/95/36/520689536.db2.gz	DKPRLKAZQCEAHK-UHFFFAOYSA-N	-1	0	436.417	1.859	50	5		IDBARM
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C1=O	ZINC000229901313	556406674	/nfs/dbraw/zinc/40/66/74/556406674.db2.gz	SOSQBHQEJXJWKA-PGRDOPGGSA-N	-1	0	435.440	1.541	50	5		IDBARM
COc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CSCN2C(=O)C2CCC2)c([N+](=O)[O-])c1	ZINC000072310867	556576997	/nfs/dbraw/zinc/57/69/97/556576997.db2.gz	WNSHTZANKVXBQS-CYBMUJFWSA-N	-1	0	429.476	1.110	50	5		IDBARM
C[C@@H](NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000013544790	556696450	/nfs/dbraw/zinc/69/64/50/556696450.db2.gz	FOVDGTFIMUAIAD-LYGDGENHSA-N	-1	0	427.369	1.684	50	5		IDBARM
COc1ccc(NS(=O)(=O)c2ccc3oc(=O)c4[n-]c(=O)c(=O)n(C)c4c3c2)cc1	ZINC000009560759	562973264	/nfs/dbraw/zinc/97/32/64/562973264.db2.gz	NEKWOFOCHXTXHW-UHFFFAOYSA-N	-1	0	429.410	1.143	50	5		IDBARM
CNC(=O)[C@]1(C(=O)[O-])Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@@H]21	ZINC000524731807	569126635	/nfs/dbraw/zinc/12/66/35/569126635.db2.gz	KXFRSNOEOACJPR-XMCRNQISSA-N	-1	0	438.440	1.122	50	5	biogenic	IDBARM
O=C(c1ccc([O-])cc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	ZINC000170595780	569141759	/nfs/dbraw/zinc/14/17/59/569141759.db2.gz	MGJJLKMQYRFAEJ-UHFFFAOYSA-N	-1	0	431.430	1.323	50	5		IDBARM
C[C@H]1CN(c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000008857434	132296379	/nfs/dbraw/zinc/29/63/79/132296379.db2.gz	YMGASQFYYDUPTE-STQMWFEESA-N	-1	0	427.479	1.694	50	5		IDBARM
O=C(NCCN1CCOCC1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000012520968	526320777	/nfs/dbraw/zinc/32/07/77/526320777.db2.gz	DBWSVSOHLMZHFR-UHFFFAOYSA-N	-1	0	434.474	1.458	50	5		IDBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456388	557287110	/nfs/dbraw/zinc/28/71/10/557287110.db2.gz	MGVSOPQPOJOCGG-SFHVURJKSA-N	-1	0	449.423	1.896	50	5		IDBARM
COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000002157814	562926059	/nfs/dbraw/zinc/92/60/59/562926059.db2.gz	AIXGEAWIEDNXCV-ZSOIEALJSA-N	-1	0	429.385	1.584	50	5		IDBARM
Cc1nn2cccnc2c1C(=O)[N-]S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000089534547	568936766	/nfs/dbraw/zinc/93/67/66/568936766.db2.gz	ZNOZPKOXQNFKNF-UHFFFAOYSA-N	-1	0	440.235	1.827	50	5		IDBARM
COc1cc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C(=O)[O-])cc1OC	ZINC000002364915	569286268	/nfs/dbraw/zinc/28/62/68/569286268.db2.gz	DQMKGMNNEBDSHV-UHFFFAOYSA-N	-1	0	443.368	1.935	50	5		IDBARM
O=C1OCCN1c1ccc(S(=O)(=O)[N-]c2nnc(CCc3ccco3)[nH]2)cc1[N+](=O)[O-]	ZINC000225693355	569407225	/nfs/dbraw/zinc/40/72/25/569407225.db2.gz	MNLKUTXAASAFEF-UHFFFAOYSA-N	-1	0	448.417	1.849	50	5		IDBARM
COC(=O)CNC(=O)Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1	ZINC000058006464	569444641	/nfs/dbraw/zinc/44/46/41/569444641.db2.gz	UXOSUHJZHUZQCR-UHFFFAOYSA-N	-1	0	437.430	1.236	50	5		IDBARM
O=C(COC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000003384950	569448960	/nfs/dbraw/zinc/44/89/60/569448960.db2.gz	JEAXVZBNLVBADF-UHFFFAOYSA-N	-1	0	436.380	1.364	50	5		IDBARM
CC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000009097252	569501510	/nfs/dbraw/zinc/50/15/10/569501510.db2.gz	HROSIDLLRKOTHU-UHFFFAOYSA-N	-1	0	432.458	1.700	50	5		IDBARM
C[C@@H]1CN(c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000008857433	132296447	/nfs/dbraw/zinc/29/64/47/132296447.db2.gz	YMGASQFYYDUPTE-BETUJISGSA-N	-1	0	427.479	1.694	50	5		IDBARM
O=c1ccc(=O)n(CN2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)[n-]1	ZINC000020518374	527487159	/nfs/dbraw/zinc/48/71/59/527487159.db2.gz	VEOIETLVNAWABI-UHFFFAOYSA-N	-1	0	426.433	1.842	50	5		IDBARM
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc21	ZINC000012762492	527607709	/nfs/dbraw/zinc/60/77/09/527607709.db2.gz	XZURHZKYKZCAPX-UHFFFAOYSA-N	-1	0	425.350	1.345	50	5		IDBARM
CC1CCC(NS(=O)(=O)c2ccc(-n3cc(Cl)c(=O)[nH]c3=O)c([N+](=O)[O-])c2)CC1	ZINC000072307677	556562147	/nfs/dbraw/zinc/56/21/47/556562147.db2.gz	DOCZMOODSRFTKP-UHFFFAOYSA-N	-1	0	442.881	1.944	50	5		IDBARM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@H]12	ZINC000247338277	556877782	/nfs/dbraw/zinc/87/77/82/556877782.db2.gz	AALINAZXSVYISB-LAUBAEHRSA-N	-1	0	438.465	1.790	50	5		IDBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456391	557287283	/nfs/dbraw/zinc/28/72/83/557287283.db2.gz	MGVSOPQPOJOCGG-GOSISDBHSA-N	-1	0	449.423	1.896	50	5		IDBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1	ZINC000003237782	562933198	/nfs/dbraw/zinc/93/31/98/562933198.db2.gz	RZOJVULTFKIQGJ-INIZCTEOSA-N	-1	0	436.398	1.877	50	5		IDBARM
CCOC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000013120389	562984663	/nfs/dbraw/zinc/98/46/63/562984663.db2.gz	JEWNYWIRCXUNKJ-INIZCTEOSA-N	-1	0	447.425	1.705	50	5		IDBARM
CCOC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)s1	ZINC000084793510	568801423	/nfs/dbraw/zinc/80/14/23/568801423.db2.gz	SRQXMLFTLMQDLO-UHFFFAOYSA-N	-1	0	434.477	1.911	50	5		IDBARM
COc1ccc([N+](=O)[O-])cc1C(=O)[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2	ZINC000089457353	568925628	/nfs/dbraw/zinc/92/56/28/568925628.db2.gz	YCTXUUBIWAKUJB-UHFFFAOYSA-N	-1	0	441.805	1.706	50	5		IDBARM
Cc1c(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])ccc2c3ccccc3c(=O)oc12	ZINC000002121937	569183570	/nfs/dbraw/zinc/18/35/70/569183570.db2.gz	PQFYKVVBDPNVMA-INIZCTEOSA-N	-1	0	441.440	1.651	50	5	biogenic	IDBARM
Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000008456489	569465022	/nfs/dbraw/zinc/46/50/22/569465022.db2.gz	STBQPUKVEJMZMN-HOTGVXAUSA-N	-1	0	432.392	1.777	50	5		IDBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	ZINC000009933304	569573665	/nfs/dbraw/zinc/57/36/65/569573665.db2.gz	IWXXPEWAXZHNDV-AWEZNQCLSA-N	-1	0	441.487	1.853	50	5		IDBARM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCC(=O)OC	ZINC000009235363	556263527	/nfs/dbraw/zinc/26/35/27/556263527.db2.gz	PSXDJRHSLVISQH-SNAWJCMRSA-N	-1	0	425.781	1.746	50	5		IDBARM
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C1=O	ZINC000229901305	556406666	/nfs/dbraw/zinc/40/66/66/556406666.db2.gz	SOSQBHQEJXJWKA-AVRDEDQJSA-N	-1	0	435.440	1.541	50	5		IDBARM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N1c1ccc(F)cc1	ZINC000229902013	556406984	/nfs/dbraw/zinc/40/69/84/556406984.db2.gz	JFSQCMFCQWCEPE-UWJYYQICSA-N	-1	0	440.387	1.765	50	5		IDBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455828	557286234	/nfs/dbraw/zinc/28/62/34/557286234.db2.gz	YAPLPKSOEYQWEP-GOSISDBHSA-N	-1	0	449.423	1.896	50	5		IDBARM
O=C(NCCCN1CCOCC1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000015934600	563018492	/nfs/dbraw/zinc/01/84/92/563018492.db2.gz	CKUPPDZXAXUDRW-UHFFFAOYSA-N	-1	0	448.501	1.848	50	5		IDBARM
Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000002483874	569404826	/nfs/dbraw/zinc/40/48/26/569404826.db2.gz	STBQPUKVEJMZMN-JKSUJKDBSA-N	-1	0	432.392	1.777	50	5		IDBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000002992217	569434824	/nfs/dbraw/zinc/43/48/24/569434824.db2.gz	QWZNKFYOBYTELF-UHFFFAOYSA-N	-1	0	427.460	1.417	50	5		IDBARM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1ncc(C(N)=O)c1N	ZINC000009539933	569545721	/nfs/dbraw/zinc/54/57/21/569545721.db2.gz	YUJVESUJGCHKEO-UHFFFAOYSA-N	-1	0	432.418	1.271	50	5		IDBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	ZINC000009933305	569573661	/nfs/dbraw/zinc/57/36/61/569573661.db2.gz	IWXXPEWAXZHNDV-CQSZACIVSA-N	-1	0	441.487	1.853	50	5		IDBARM
CCOC(=O)COc1ccc(Br)cc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-]	ZINC000012413402	520801114	/nfs/dbraw/zinc/80/11/14/520801114.db2.gz	GKTPRSDDXINVGQ-HWKANZROSA-N	-1	0	440.206	1.846	50	5		IDBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1	ZINC000009335470	562969387	/nfs/dbraw/zinc/96/93/87/562969387.db2.gz	RZOJVULTFKIQGJ-MRXNPFEDSA-N	-1	0	436.398	1.877	50	5		IDBARM
CCn1c(=O)c(=O)[n-]c2c(=O)oc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3c21	ZINC000009560755	562973228	/nfs/dbraw/zinc/97/32/28/562973228.db2.gz	OKUANNVBJOCVAW-UHFFFAOYSA-N	-1	0	443.437	1.626	50	5		IDBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1	ZINC000009971418	562978150	/nfs/dbraw/zinc/97/81/50/562978150.db2.gz	NOIQVBWKDSREQK-OAHLLOKOSA-N	-1	0	441.487	1.853	50	5		IDBARM
CCOC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000013120388	562984644	/nfs/dbraw/zinc/98/46/44/562984644.db2.gz	JEWNYWIRCXUNKJ-MRXNPFEDSA-N	-1	0	447.425	1.705	50	5		IDBARM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@H]12	ZINC000230038740	569418374	/nfs/dbraw/zinc/41/83/74/569418374.db2.gz	AALINAZXSVYISB-UWJYYQICSA-N	-1	0	438.465	1.790	50	5		IDBARM
COC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@@H](c2cc([N+](=O)[O-])ccc2[O-])[C@H]1C(=O)OC	ZINC000245238322	569500537	/nfs/dbraw/zinc/50/05/37/569500537.db2.gz	KEVXQYVXTVVSMH-HOSYDEDBSA-N	-1	0	426.428	1.619	50	5		IDBARM
Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000002483878	569404838	/nfs/dbraw/zinc/40/48/38/569404838.db2.gz	STBQPUKVEJMZMN-HZPDHXFCSA-N	-1	0	432.392	1.777	50	5		IDBARM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]12	ZINC000012376668	527057260	/nfs/dbraw/zinc/05/72/60/527057260.db2.gz	AALINAZXSVYISB-DYESRHJHSA-N	-1	0	438.465	1.790	50	5		IDBARM
COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2C(=O)C2CCC2)c([N+](=O)[O-])c1	ZINC000072310866	556577038	/nfs/dbraw/zinc/57/70/38/556577038.db2.gz	WNSHTZANKVXBQS-ZDUSSCGKSA-N	-1	0	429.476	1.110	50	5		IDBARM
COC(=O)CNC(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000009097230	562967047	/nfs/dbraw/zinc/96/70/47/562967047.db2.gz	IUGKKQLZPXILSJ-UHFFFAOYSA-N	-1	0	427.822	1.952	50	5		IDBARM
COC(=O)COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000009235200	569294699	/nfs/dbraw/zinc/29/46/99/569294699.db2.gz	LWBXDOKQYAUHFF-DUXPYHPUSA-N	-1	0	426.179	1.456	50	5		IDBARM
O=C([O-])CCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000079016543	569300505	/nfs/dbraw/zinc/30/05/05/569300505.db2.gz	PTIFQVOBASTCFB-UHFFFAOYSA-N	-1	0	431.398	1.456	50	5		IDBARM
COC(=O)COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000030840443	569449421	/nfs/dbraw/zinc/44/94/21/569449421.db2.gz	LWBXDOKQYAUHFF-RQOWECAXSA-N	-1	0	426.179	1.456	50	5		IDBARM
Cn1nnnc1Sc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1[N+](=O)[O-]	ZINC000008720256	569471607	/nfs/dbraw/zinc/47/16/07/569471607.db2.gz	VVWYXJXGCOTBHO-UHFFFAOYSA-N	-1	0	436.431	1.769	50	5		IDBARM