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([O-])c1cc(S(=O)(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)ccc1Br	ZINC000002913848	194169163	/nfs/dbraw/zinc/16/91/63/194169163.db2.gz	VEUFCRMLXLWVAP-LSDHHAIUSA-N	-1	0	475.273	1.428	50	5		JDBARM
COC(=O)COc1cc(Br)c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OC	ZINC000009235313	555009189	/nfs/dbraw/zinc/00/91/89/555009189.db2.gz	AVPSQCAUDZYSJW-ONEGZZNKSA-N	-1	0	456.205	1.465	50	5		JDBARM
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000009540353	555332884	/nfs/dbraw/zinc/33/28/84/555332884.db2.gz	UZNARUGDFKHUKS-UHFFFAOYSA-N	-1	0	475.479	1.883	50	5		JDBARM
COC(=O)C(=C([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017211628	556241767	/nfs/dbraw/zinc/24/17/67/556241767.db2.gz	DLTZSFGVXZRAMZ-CQSZACIVSA-N	-1	0	455.339	1.616	50	5		JDBARM
O=C([O-])c1cc(S(=O)(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)ccc1Br	ZINC000002913844	194169258	/nfs/dbraw/zinc/16/92/58/194169258.db2.gz	VEUFCRMLXLWVAP-HUUCEWRRSA-N	-1	0	475.273	1.428	50	5		JDBARM
COc1ccc([O-])c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2)c1	ZINC000009715255	194912895	/nfs/dbraw/zinc/91/28/95/194912895.db2.gz	MHDVOQHNVZZRGL-UHFFFAOYSA-N	-1	0	488.478	1.747	50	5		JDBARM
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@]1(CC(=O)[O-])CC(c2ccc(OCC(N)=O)cc2)=NO1	ZINC000015972539	525469989	/nfs/dbraw/zinc/46/99/89/525469989.db2.gz	CKWQVSKCFUPEGF-OAQYLSRUSA-N	-1	0	472.410	1.444	50	5		JDBARM
O=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000009007484	554860634	/nfs/dbraw/zinc/86/06/34/554860634.db2.gz	GUFBSKTYQDZQPO-UHFFFAOYSA-N	-1	0	473.492	1.511	50	5		JDBARM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	ZINC000009509475	555297259	/nfs/dbraw/zinc/29/72/59/555297259.db2.gz	SNBYDPLUZMKNNE-UHFFFAOYSA-N	-1	0	471.513	1.815	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000020117136	555654608	/nfs/dbraw/zinc/65/46/08/555654608.db2.gz	BEWXYLVEEPXAMR-ZIAGYGMSSA-N	-1	0	470.423	1.956	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@H](c1ccccc1[N+](=O)[O-])NC(=O)N[C@H]2c1ccccc1[N+](=O)[O-]	ZINC000020133086	555657393	/nfs/dbraw/zinc/65/73/93/555657393.db2.gz	RQLSVUYJQWZAJQ-KBPBESRZSA-N	-1	0	454.355	1.791	50	5		JDBARM
CCN(CC(=O)NC)C(=O)c1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)cc1	ZINC000032018395	556412872	/nfs/dbraw/zinc/41/28/72/556412872.db2.gz	ZFWHFHSEDHMPPO-UHFFFAOYSA-N	-1	0	450.473	1.612	50	5		JDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](C)C[C@H]43)C2=O)cc1	ZINC000230037917	570043979	/nfs/dbraw/zinc/04/39/79/570043979.db2.gz	POOGYTSAJYJEBF-CVDCTZTESA-N	-1	0	465.466	1.549	50	5		JDBARM
O=C1NC(=O)[C@H]([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])Oc3ccc([N+](=O)[O-])cc3)O2)C=C1Cl	ZINC001501317975	1069485350	/nfs/dbraw/zinc/48/53/50/1069485350.db2.gz	IVKBEYYVZUKWFK-SCUASFONSA-N	-1	0	462.735	1.004	50	5		JDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3SC2)s1	ZINC000002805554	554356104	/nfs/dbraw/zinc/35/61/04/554356104.db2.gz	GATVNTHDEDBWCA-WBMJQRKESA-N	-1	0	493.548	1.899	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000020117140	555654544	/nfs/dbraw/zinc/65/45/44/555654544.db2.gz	BEWXYLVEEPXAMR-KBPBESRZSA-N	-1	0	470.423	1.956	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccccc1[N+](=O)[O-])NC(=O)N[C@@H]2c1ccccc1[N+](=O)[O-]	ZINC000020133083	555657381	/nfs/dbraw/zinc/65/73/81/555657381.db2.gz	RQLSVUYJQWZAJQ-ZIAGYGMSSA-N	-1	0	454.355	1.791	50	5		JDBARM
Nc1c(C(=O)c2ccccc2[O-])cnn1-c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000012528817	555997538	/nfs/dbraw/zinc/99/75/38/555997538.db2.gz	QYPUDBGZSBKYQE-UHFFFAOYSA-N	-1	0	473.467	1.320	50	5		JDBARM
Cn1c2cc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(N3CCCCC3)cc2n(C)c(=O)c1=O	ZINC000015936576	556074554	/nfs/dbraw/zinc/07/45/54/556074554.db2.gz	CISDKNQJTTXPOI-UHFFFAOYSA-N	-1	0	473.511	1.937	50	5		JDBARM
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[N-]S(=O)(=O)N1CCC(Cc2ccccc2)CC1	ZINC000069487465	569693100	/nfs/dbraw/zinc/69/31/00/569693100.db2.gz	KYYQSTDTRVVZSM-UHFFFAOYSA-N	-1	0	486.506	1.507	50	5		JDBARM
O=C([O-])c1cc(S(=O)(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)ccc1Br	ZINC000002913846	194169302	/nfs/dbraw/zinc/16/93/02/194169302.db2.gz	VEUFCRMLXLWVAP-GJZGRUSLSA-N	-1	0	475.273	1.428	50	5		JDBARM
COC(=O)COc1cc(Br)c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000016361843	523217780	/nfs/dbraw/zinc/21/77/80/523217780.db2.gz	AHAVXAGHJPLTKB-ARJAWSKDSA-N	-1	0	456.205	1.877	50	5		JDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCOC[C@@H]43)C2=O)cc1	ZINC000009123255	524394390	/nfs/dbraw/zinc/39/43/90/524394390.db2.gz	LHWAVSIROMZLBD-XMSQKQJNSA-N	-1	0	452.423	1.634	50	5		JDBARM
COc1ccccc1N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O	ZINC000009123262	524535913	/nfs/dbraw/zinc/53/59/13/524535913.db2.gz	BFJHALXEYKVZAA-XMSQKQJNSA-N	-1	0	452.423	1.634	50	5		JDBARM
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000002654471	554270404	/nfs/dbraw/zinc/27/04/04/554270404.db2.gz	WPJULQCWCVVRMT-UHFFFAOYSA-N	-1	0	482.434	1.420	50	5		JDBARM
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@]1(CC(=O)[O-])CC(c2ccccc2OCC(N)=O)=NO1	ZINC000008768328	554668878	/nfs/dbraw/zinc/66/88/78/554668878.db2.gz	FUHNJOUACJTWBC-OAQYLSRUSA-N	-1	0	472.410	1.444	50	5		JDBARM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCC(=O)OC	ZINC000009235285	555009122	/nfs/dbraw/zinc/00/91/22/555009122.db2.gz	GXPIKDSKLHMVFB-SNAWJCMRSA-N	-1	0	470.232	1.855	50	5		JDBARM
COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(c1ccc(F)cc1)C2=O)OC	ZINC000009302894	555075886	/nfs/dbraw/zinc/07/58/86/555075886.db2.gz	IKXBZTIEFJCGNZ-QFIPXVFZSA-N	-1	0	472.429	1.985	50	5		JDBARM
O=c1c(C(c2ccccc2[N+](=O)[O-])c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000009334922	555102228	/nfs/dbraw/zinc/10/22/28/555102228.db2.gz	OPRFSJBGUAVLRH-UHFFFAOYSA-N	-1	0	473.492	1.511	50	5		JDBARM
Cc1nn2c(nc([O-])c(C(c3cccc([N+](=O)[O-])c3)c3c(O)nc4sc(C)nn4c3=O)c2=O)s1	ZINC000013590644	555525090	/nfs/dbraw/zinc/52/50/90/555525090.db2.gz	FSROYHSUTAURBQ-UHFFFAOYSA-N	-1	0	499.490	1.732	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccccc1[N+](=O)[O-])NC(=O)N[C@H]2c1ccccc1[N+](=O)[O-]	ZINC000020133080	555657374	/nfs/dbraw/zinc/65/73/74/555657374.db2.gz	RQLSVUYJQWZAJQ-OKILXGFUSA-N	-1	0	454.355	1.791	50	5		JDBARM
COC(=O)COc1c(Br)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000012344304	555955945	/nfs/dbraw/zinc/95/59/45/555955945.db2.gz	WBMHOHOMVSUHKW-ONEGZZNKSA-N	-1	0	456.205	1.877	50	5		JDBARM
COC(=O)C(=C([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000016957774	556188905	/nfs/dbraw/zinc/18/89/05/556188905.db2.gz	DLTZSFGVXZRAMZ-AWEZNQCLSA-N	-1	0	455.339	1.616	50	5		JDBARM
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)[N-]C(=O)c2ccccc2OC)c([N+](=O)[O-])c1	ZINC000013000230	556192863	/nfs/dbraw/zinc/19/28/63/556192863.db2.gz	QTXDQZRJYGBRTI-UHFFFAOYSA-N	-1	0	465.484	1.969	50	5		JDBARM
COc1ccccc1N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O	ZINC000230058358	570044277	/nfs/dbraw/zinc/04/42/77/570044277.db2.gz	BFJHALXEYKVZAA-AVRDEDQJSA-N	-1	0	452.423	1.634	50	5		JDBARM
O=C([O-])c1cc(S(=O)(=O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)ccc1Br	ZINC000002913842	194169261	/nfs/dbraw/zinc/16/92/61/194169261.db2.gz	VEUFCRMLXLWVAP-CABCVRRESA-N	-1	0	475.273	1.428	50	5		JDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCOC[C@@H]43)C2=O)cc1	ZINC000009123256	524395179	/nfs/dbraw/zinc/39/51/79/524395179.db2.gz	LHWAVSIROMZLBD-GCJKJVERSA-N	-1	0	452.423	1.634	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000020117138	527047207	/nfs/dbraw/zinc/04/72/07/527047207.db2.gz	BEWXYLVEEPXAMR-OKILXGFUSA-N	-1	0	470.423	1.956	50	5		JDBARM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)nc(OC)n1	ZINC000002764847	554333419	/nfs/dbraw/zinc/33/34/19/554333419.db2.gz	CJTHDQZVZXHHMF-UHFFFAOYSA-N	-1	0	463.432	1.189	50	5		JDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3SC2)s1	ZINC000002805555	554356075	/nfs/dbraw/zinc/35/60/75/554356075.db2.gz	GATVNTHDEDBWCA-MLGOLLRUSA-N	-1	0	493.548	1.899	50	5		JDBARM
COc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1	ZINC000009490881	555267085	/nfs/dbraw/zinc/26/70/85/555267085.db2.gz	LSGKVUPRERPDKM-IBGZPJMESA-N	-1	0	493.494	1.406	50	5		JDBARM
Cn1c(=O)c(=O)[n-]c2c(=O)oc3ccc(S(=O)(=O)NCCc4ccc(Cl)cc4)cc3c21	ZINC000009606267	555432534	/nfs/dbraw/zinc/43/25/34/555432534.db2.gz	ZHJKYMAPOOMPJY-UHFFFAOYSA-N	-1	0	461.883	1.508	50	5		JDBARM
COCCNC(=S)NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000009631560	555460402	/nfs/dbraw/zinc/46/04/02/555460402.db2.gz	NXVYEQFKXFPZOM-UHFFFAOYSA-N	-1	0	469.501	1.531	50	5		JDBARM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1	ZINC000010187826	555644148	/nfs/dbraw/zinc/64/41/48/555644148.db2.gz	JMKWUSVEIJDKGA-UHFFFAOYSA-N	-1	0	470.463	1.882	50	5		JDBARM
Cc1c(C(=O)Nc2c(N)nc(SCC(=O)NC[C@H]3CCCO3)[n-]c2=O)cccc1[N+](=O)[O-]	ZINC000012033599	555887587	/nfs/dbraw/zinc/88/75/87/555887587.db2.gz	JWGJHUUVMVXBOH-LLVKDONJSA-N	-1	0	462.488	1.208	50	5		JDBARM
CCOc1ccc(C(=O)[N-]C(=O)C(=O)Cc2nc3cc([N+](=O)[O-])ccc3nc2C(=O)N(C)C)cc1	ZINC000025585987	556226832	/nfs/dbraw/zinc/22/68/32/556226832.db2.gz	ZJEIKJXEZJLPGN-UHFFFAOYSA-N	-1	0	479.449	1.707	50	5		JDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCOC[C@H]43)C2=O)cc1	ZINC000230036445	570043865	/nfs/dbraw/zinc/04/38/65/570043865.db2.gz	LHWAVSIROMZLBD-AVRDEDQJSA-N	-1	0	452.423	1.634	50	5		JDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCOC[C@H]43)C2=O)cc1	ZINC000230036451	570043892	/nfs/dbraw/zinc/04/38/92/570043892.db2.gz	LHWAVSIROMZLBD-PGRDOPGGSA-N	-1	0	452.423	1.634	50	5		JDBARM
O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O	ZINC000245238643	570057603	/nfs/dbraw/zinc/05/76/03/570057603.db2.gz	XMYNIKRSEHQKER-OWQURJOFSA-N	-1	0	487.515	1.903	50	5		JDBARM
O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O	ZINC000245238644	570057624	/nfs/dbraw/zinc/05/76/24/570057624.db2.gz	XMYNIKRSEHQKER-SAOCDVCDSA-N	-1	0	487.515	1.903	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@H](c1cccc([N+](=O)[O-])c1)NC(=O)N[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000003217499	194241159	/nfs/dbraw/zinc/24/11/59/194241159.db2.gz	SMMMNTDCNCYPPT-KBPBESRZSA-N	-1	0	454.355	1.791	50	5		JDBARM
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@]1(CC(=O)[O-])CC(c2ccc(OCC(N)=O)cc2)=NO1	ZINC000009130123	194559930	/nfs/dbraw/zinc/55/99/30/194559930.db2.gz	CKWQVSKCFUPEGF-NRFANRHFSA-N	-1	0	472.410	1.444	50	5		JDBARM
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@]1(CC(=O)[O-])CC(c2ccccc2OCC(N)=O)=NO1	ZINC000008768331	525468240	/nfs/dbraw/zinc/46/82/40/525468240.db2.gz	FUHNJOUACJTWBC-NRFANRHFSA-N	-1	0	472.410	1.444	50	5		JDBARM
COc1ccccc1N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O	ZINC000009123264	554914422	/nfs/dbraw/zinc/91/44/22/554914422.db2.gz	BFJHALXEYKVZAA-GCJKJVERSA-N	-1	0	452.423	1.634	50	5		JDBARM
COC(CN1C[C@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(c1ccc(F)cc1)C2=O)OC	ZINC000009302895	555075918	/nfs/dbraw/zinc/07/59/18/555075918.db2.gz	IKXBZTIEFJCGNZ-JOCHJYFZSA-N	-1	0	472.429	1.985	50	5		JDBARM
O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000009360705	555123646	/nfs/dbraw/zinc/12/36/46/555123646.db2.gz	RDGIAJPJZAIIQC-UHFFFAOYSA-N	-1	0	473.492	1.511	50	5		JDBARM
COc1ccc([O-])c(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c2)c1	ZINC000009373441	555135096	/nfs/dbraw/zinc/13/50/96/555135096.db2.gz	UIQIPPBIWAEGSF-UHFFFAOYSA-N	-1	0	488.478	1.747	50	5		JDBARM
O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1)c1ccccc1[O-]	ZINC000009713589	555440350	/nfs/dbraw/zinc/44/03/50/555440350.db2.gz	LMYFBSMOZLYJBI-UHFFFAOYSA-N	-1	0	458.452	1.738	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000020117129	555654579	/nfs/dbraw/zinc/65/45/79/555654579.db2.gz	GGPIWWUIMQJWBT-ZIAGYGMSSA-N	-1	0	470.423	1.956	50	5		JDBARM
Cc1[n-]n(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(=O)c1C(=O)C(=O)Nc1ccc(C)cc1	ZINC000104194429	569842743	/nfs/dbraw/zinc/84/27/43/569842743.db2.gz	HYACCBOYBKSSCB-MRXNPFEDSA-N	-1	0	453.367	1.994	50	5		JDBARM
COc1ccccc1N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O	ZINC000230058363	570044198	/nfs/dbraw/zinc/04/41/98/570044198.db2.gz	BFJHALXEYKVZAA-PGRDOPGGSA-N	-1	0	452.423	1.634	50	5		JDBARM
O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O	ZINC000245238641	570057593	/nfs/dbraw/zinc/05/75/93/570057593.db2.gz	XMYNIKRSEHQKER-CQXVLEBTSA-N	-1	0	487.515	1.903	50	5		JDBARM
O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O	ZINC000245238642	570057599	/nfs/dbraw/zinc/05/75/99/570057599.db2.gz	XMYNIKRSEHQKER-FRFIBFDMSA-N	-1	0	487.515	1.903	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=O)N[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000003217498	194241229	/nfs/dbraw/zinc/24/12/29/194241229.db2.gz	SMMMNTDCNCYPPT-ZIAGYGMSSA-N	-1	0	454.355	1.791	50	5		JDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3SC2)s1	ZINC000002805552	554356130	/nfs/dbraw/zinc/35/61/30/554356130.db2.gz	GATVNTHDEDBWCA-LRDDRELGSA-N	-1	0	493.548	1.899	50	5		JDBARM
O=C(COC(=O)CCCNS(=O)(=O)c1cccs1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000008754830	554656381	/nfs/dbraw/zinc/65/63/81/554656381.db2.gz	FERMTYUPGRWMOH-UHFFFAOYSA-N	-1	0	455.470	1.215	50	5		JDBARM
Cc1nn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2oc(C(=O)[O-])c(C)c12	ZINC000009090550	554891427	/nfs/dbraw/zinc/89/14/27/554891427.db2.gz	DAOHWESZBXEFOF-UHFFFAOYSA-N	-1	0	450.429	1.863	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000020117131	555654497	/nfs/dbraw/zinc/65/44/97/555654497.db2.gz	GGPIWWUIMQJWBT-OKILXGFUSA-N	-1	0	470.423	1.956	50	5		JDBARM
O=C1[N-]C(=O)C2(C(=O)N1)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000020117134	555654525	/nfs/dbraw/zinc/65/45/25/555654525.db2.gz	GGPIWWUIMQJWBT-KBPBESRZSA-N	-1	0	470.423	1.956	50	5		JDBARM
Cc1c(C(=O)Nc2c(N)nc(SCC(=O)NC[C@@H]3CCCO3)[n-]c2=O)cccc1[N+](=O)[O-]	ZINC000012033598	555887578	/nfs/dbraw/zinc/88/75/78/555887578.db2.gz	JWGJHUUVMVXBOH-NSHDSACASA-N	-1	0	462.488	1.208	50	5		JDBARM
COCC(=O)N1CCC(NC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000036396525	569774979	/nfs/dbraw/zinc/77/49/79/569774979.db2.gz	KXBNWMZYZNVGCH-UHFFFAOYSA-N	-1	0	476.511	1.763	50	5		JDBARM
O=C1NC(=O)[C@@H]([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])Oc3ccc([N+](=O)[O-])cc3)O2)C=C1Cl	ZINC001501317976	1069485302	/nfs/dbraw/zinc/48/53/02/1069485302.db2.gz	IVKBEYYVZUKWFK-YXCITZCRSA-N	-1	0	462.735	1.004	50	5		JDBARM
Cc1nn2c([N+](=O)[O-])c(C)[nH][n+]2c1C(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000012371999	526476995	/nfs/dbraw/zinc/47/69/95/526476995.db2.gz	PPTHJGGARQBDDN-UHFFFAOYSA-O	-1	0	463.481	1.283	50	5		JDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3SC2)s1	ZINC000002805553	554356078	/nfs/dbraw/zinc/35/60/78/554356078.db2.gz	GATVNTHDEDBWCA-BLLLJJGKSA-N	-1	0	493.548	1.899	50	5		JDBARM
COC(=O)COc1cc(Br)c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000009234887	555008832	/nfs/dbraw/zinc/00/88/32/555008832.db2.gz	AHAVXAGHJPLTKB-ONEGZZNKSA-N	-1	0	456.205	1.877	50	5		JDBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	ZINC000009356543	555121899	/nfs/dbraw/zinc/12/18/99/555121899.db2.gz	ZDGNOMXAZRWDIW-UHFFFAOYSA-N	-1	0	451.457	1.885	50	5		JDBARM
COc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1	ZINC000009490882	555267063	/nfs/dbraw/zinc/26/70/63/555267063.db2.gz	LSGKVUPRERPDKM-LJQANCHMSA-N	-1	0	493.494	1.406	50	5		JDBARM
COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(c1ccccc1)C2=O)OC	ZINC000009510390	555299849	/nfs/dbraw/zinc/29/98/49/555299849.db2.gz	OIJQWYJDQLKYDX-QFIPXVFZSA-N	-1	0	454.439	1.846	50	5		JDBARM
COC(CN1C[C@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(c1ccccc1)C2=O)OC	ZINC000009580902	555387072	/nfs/dbraw/zinc/38/70/72/555387072.db2.gz	OIJQWYJDQLKYDX-JOCHJYFZSA-N	-1	0	454.439	1.846	50	5		JDBARM
O=C(c1cnn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1[O-]	ZINC000009715684	555448334	/nfs/dbraw/zinc/44/83/34/555448334.db2.gz	MKSIHURNLLNLSW-UHFFFAOYSA-N	-1	0	476.442	1.877	50	5		JDBARM
COc1cc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCC(=O)[O-])cc(OC)c1OC	ZINC000022147623	555881754	/nfs/dbraw/zinc/88/17/54/555881754.db2.gz	GDIWFXOZTYAWDX-OVCLIPMQSA-N	-1	0	459.411	1.592	50	5		JDBARM
COC(=O)COc1cc(Br)c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OC	ZINC000030840442	556375882	/nfs/dbraw/zinc/37/58/82/556375882.db2.gz	AVPSQCAUDZYSJW-ARJAWSKDSA-N	-1	0	456.205	1.465	50	5		JDBARM
Cc1[n-]n(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(=O)c1C(=O)C(=O)Nc1ccc(C)cc1	ZINC000104194425	569842700	/nfs/dbraw/zinc/84/27/00/569842700.db2.gz	HYACCBOYBKSSCB-INIZCTEOSA-N	-1	0	453.367	1.994	50	5		JDBARM