smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000001539107	562920752	/nfs/dbraw/zinc/92/07/52/562920752.db2.gz	FAKJOUAYZNXZGV-QCUUGYDUSA-N	0	0	487.468	1.285	1	5		JDBFRN
Cn1c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c(=O)n(C)c1=O	ZINC000013559492	562974974	/nfs/dbraw/zinc/97/49/74/562974974.db2.gz	XPJKLKANDREIGX-UHFFFAOYSA-N	0	0	457.424	1.303	1	5		JDBFRN
C[C@@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@H](C)C(=O)OC(C)(C)C	ZINC000026020354	563021932	/nfs/dbraw/zinc/02/19/32/563021932.db2.gz	XMHMTBSYXBICJK-CHWSQXEVSA-N	0	0	490.517	1.489	1	5		JDBFRN
COc1ccc2cc(C(=O)NCC[C@H](CCO)C[C@H](O)Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1	ZINC000026382404	563026741	/nfs/dbraw/zinc/02/67/41/563026741.db2.gz	AXGXAVBCZIOFGN-ZBFHGGJFSA-N	0	0	474.470	1.476	1	5		JDBFRN
COc1ccc(NC(=O)[C@@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NC[C@H](O)CO)cc2[N+](=O)[O-])cc1	ZINC000027102748	563040027	/nfs/dbraw/zinc/04/00/27/563040027.db2.gz	QLRYHSVWHHPEHL-RISCZKNCSA-N	0	0	477.430	1.034	1	5		JDBFRN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc([N+](=O)[O-])c2cc1[C@@H]3OCCO	ZINC000027198472	563041330	/nfs/dbraw/zinc/04/13/30/563041330.db2.gz	CCAKCVJGRURTBQ-UNMCSNQZSA-N	0	0	453.407	1.495	1	5		JDBFRN
O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(NCCN3CCOCC3)n2)cc1	ZINC000028341791	563060434	/nfs/dbraw/zinc/06/04/34/563060434.db2.gz	YMLCRADOQZTRLK-UHFFFAOYSA-N	0	0	473.538	1.012	1	5		JDBFRN
CCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000028875721	563084403	/nfs/dbraw/zinc/08/44/03/563084403.db2.gz	OWGLKXNQUDJOKH-SCFUHWHPSA-N	0	0	462.488	1.070	1	5		JDBFRN
CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)N[C@H](C(=O)OC)[C@H]1[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC	ZINC000028885353	563084918	/nfs/dbraw/zinc/08/49/18/563084918.db2.gz	YTSIPTGIUDTQOZ-RPJMKIJRSA-N	0	0	494.497	1.468	1	5		JDBFRN
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1cc(F)c(=O)[nH]c1=O	ZINC000029127950	563095965	/nfs/dbraw/zinc/09/59/65/563095965.db2.gz	VKVDYXVSLWEQHG-GOSISDBHSA-N	0	0	494.457	1.117	1	5		JDBFRN
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000040764027	563148034	/nfs/dbraw/zinc/14/80/34/563148034.db2.gz	HWGKIGOABHBWIB-JOCHJYFZSA-N	0	0	472.452	1.810	1	5		JDBFRN
Cc1cc(C)cc(S(=O)(=O)c2c3cc([N+](=O)[O-])ccc3[nH]c2C(=O)N[C@@H](C)CS(N)(=O)=O)c1	ZINC000040938156	563158433	/nfs/dbraw/zinc/15/84/33/563158433.db2.gz	WSDDLOFMSFDUOC-ZDUSSCGKSA-N	0	0	494.551	1.933	1	5		JDBFRN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1	ZINC000261494679	717179461	/nfs/dbraw/zinc/17/94/61/717179461.db2.gz	WLTPAELNPGRIGG-HREFESEJSA-O	0	0	486.566	1.421	1	5	world	JDBFRN
C[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)OC(C)(C)C	ZINC000026020361	563021958	/nfs/dbraw/zinc/02/19/58/563021958.db2.gz	XMHMTBSYXBICJK-QWHCGFSZSA-N	0	0	490.517	1.489	1	5		JDBFRN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc([N+](=O)[O-])c2cc1[C@H]3OCCO	ZINC000027198466	563041273	/nfs/dbraw/zinc/04/12/73/563041273.db2.gz	CCAKCVJGRURTBQ-IRLDBZIGSA-N	0	0	453.407	1.495	1	5		JDBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1	ZINC000028526047	563067869	/nfs/dbraw/zinc/06/78/69/563067869.db2.gz	BPDZKFZQZWYRRF-KRWDZBQOSA-N	0	0	460.466	1.846	1	5		JDBFRN
CCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000028875726	563084405	/nfs/dbraw/zinc/08/44/05/563084405.db2.gz	UFIVZTJVZRBGLE-NVQRDWNXSA-N	0	0	476.515	1.460	1	5		JDBFRN
O=c1[nH]cnc2ncn([C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc4CO3)c21	ZINC000029128108	563096079	/nfs/dbraw/zinc/09/60/79/563096079.db2.gz	HVWGKBXYIMJCLB-QGZVFWFLSA-N	0	0	468.451	1.952	1	5		JDBFRN
COc1cc2oc3c(c(OC)cc(OC)c3S(=O)(=O)N3CCN(C)CC3)c(=O)c2cc1OC	ZINC000049089036	563201762	/nfs/dbraw/zinc/20/17/62/563201762.db2.gz	UGMSAEOYWBZUKD-UHFFFAOYSA-N	0	0	478.523	1.917	1	5		JDBFRN
C[N+]1([C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1	ZINC000100053597	717142250	/nfs/dbraw/zinc/14/22/50/717142250.db2.gz	WLTPAELNPGRIGG-JRLOEVAMSA-O	0	0	486.566	1.421	1	5	world	JDBFRN
COC(=O)[C@@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2cc(C)c(C)cc2[nH]c1=O	ZINC000017214006	563013778	/nfs/dbraw/zinc/01/37/78/563013778.db2.gz	XJAJBFWPYSQCKP-QGZVFWFLSA-N	0	0	468.422	1.921	1	5		JDBFRN
C[C@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C	ZINC000026020347	563021931	/nfs/dbraw/zinc/02/19/31/563021931.db2.gz	XMHMTBSYXBICJK-STQMWFEESA-N	0	0	490.517	1.489	1	5		JDBFRN
COc1ccc(NC(=O)[C@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NC[C@H](O)CO)cc2[N+](=O)[O-])cc1	ZINC000027102752	563040016	/nfs/dbraw/zinc/04/00/16/563040016.db2.gz	QLRYHSVWHHPEHL-FZMZJTMJSA-N	0	0	477.430	1.034	1	5		JDBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000028861896	563083194	/nfs/dbraw/zinc/08/31/94/563083194.db2.gz	GWHAMRQILZCLOL-HNNXBMFYSA-N	0	0	475.433	1.751	1	5		JDBFRN
O=[N+]([O-])c1ccc(CSc2nc(NC3CCC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000028875740	563084362	/nfs/dbraw/zinc/08/43/62/563084362.db2.gz	TWAJJOPOBIGCAK-WVSUBDOOSA-N	0	0	488.526	1.603	1	5		JDBFRN
O=c1[nH]c(=O)n([C@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)cc1F	ZINC000029128560	563096340	/nfs/dbraw/zinc/09/63/40/563096340.db2.gz	NQFSDHDOVYGPGH-QGZVFWFLSA-N	0	0	462.415	1.508	1	5		JDBFRN
COc1ccccc1N1CCN(CCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1	ZINC000045284121	563183550	/nfs/dbraw/zinc/18/35/50/563183550.db2.gz	JIMZYWHOJZKVBJ-UHFFFAOYSA-N	0	0	451.487	1.736	1	5		JDBFRN
C[N+](C)(C)CCO[C@H](OC[C@H](O)COC(=O)c1c[nH]c2cc(Br)ccc21)C(=O)[O-]	ZINC000207222428	717160899	/nfs/dbraw/zinc/16/08/99/717160899.db2.gz	TYGXARCZBLSPSE-BFUOFWGJSA-O	0	0	474.328	1.598	1	5		JDBFRN
NC(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000006716473	562938079	/nfs/dbraw/zinc/93/80/79/562938079.db2.gz	ZEOBXUCIQPLIHF-HNNXBMFYSA-N	0	0	478.506	1.808	1	5		JDBFRN
COc1ccc(NC(=O)[C@@H](C)N(C)c2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1	ZINC000027102139	563040023	/nfs/dbraw/zinc/04/00/23/563040023.db2.gz	RNXIFTRWNQMURM-GFCCVEGCSA-N	0	0	461.431	1.697	1	5		JDBFRN
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(N)=O	ZINC000028708925	563075917	/nfs/dbraw/zinc/07/59/17/563075917.db2.gz	AKKCHMMHCPYTQV-ZDUSSCGKSA-N	0	0	452.464	1.531	1	5		JDBFRN
COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000028815555	563079354	/nfs/dbraw/zinc/07/93/54/563079354.db2.gz	RFQXFPOSQNNUOV-UHFFFAOYSA-N	0	0	491.511	1.841	1	5		JDBFRN
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O	ZINC000029127947	563095922	/nfs/dbraw/zinc/09/59/22/563095922.db2.gz	VAWMRPAVVMSJNO-SFHVURJKSA-N	0	0	494.457	1.117	1	5		JDBFRN
O=c1[nH]cnc2ncn([C@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])c4ccccc4CO3)c21	ZINC000029128110	563096083	/nfs/dbraw/zinc/09/60/83/563096083.db2.gz	FJMXWTCOAVKABY-QGZVFWFLSA-N	0	0	468.451	1.952	1	5		JDBFRN
COc1cc2c3cnc4cc5c(cc4c3n(CCN(C)CC(N)=O)c(=O)c2cc1OC)OCO5	ZINC000040420675	563141315	/nfs/dbraw/zinc/14/13/15/563141315.db2.gz	JKFCYKIUKIPBBM-UHFFFAOYSA-N	0	0	464.478	1.866	1	5		JDBFRN
Cc1cc(C)cc(S(=O)(=O)c2c3cc([N+](=O)[O-])ccc3[nH]c2C(=O)NCCS(N)(=O)=O)c1	ZINC000040979408	563162379	/nfs/dbraw/zinc/16/23/79/563162379.db2.gz	UUEPOYYXFQQVJH-UHFFFAOYSA-N	0	0	480.524	1.544	1	5		JDBFRN
COCC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000045256178	563182724	/nfs/dbraw/zinc/18/27/24/563182724.db2.gz	FPTUAPULFWEEAM-KRWDZBQOSA-N	0	0	491.476	1.737	1	5		JDBFRN
Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c4c4oc(=O)c1c2c43	ZINC000049808366	563204321	/nfs/dbraw/zinc/20/43/21/563204321.db2.gz	UPIPBIJEVPSAAJ-HEEONIELSA-N	0	0	480.425	1.864	1	5		JDBFRN
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)OC(C)=O)[C@H]12	ZINC000038802515	717126002	/nfs/dbraw/zinc/12/60/02/717126002.db2.gz	RNBFPTRMAOPUSS-IKMWCQEDSA-N	0	0	469.531	1.542	1	5		JDBFRN
C[N+]1([C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1	ZINC000095618574	717139336	/nfs/dbraw/zinc/13/93/36/717139336.db2.gz	WLTPAELNPGRIGG-BYILXXDPSA-O	0	0	486.566	1.421	1	5	world	JDBFRN
COC(=O)c1ccc(COC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000003348202	562926966	/nfs/dbraw/zinc/92/69/66/562926966.db2.gz	AIINQSUBKXYWKF-FUHWJXTLSA-N	0	0	464.452	1.249	3	5		JDBFRN
COc1ccc2cc(C(=O)NCC[C@@H](CCO)C[C@@H](O)Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1	ZINC000026382391	563026771	/nfs/dbraw/zinc/02/67/71/563026771.db2.gz	AXGXAVBCZIOFGN-GOEBONIOSA-N	0	0	474.470	1.476	1	5		JDBFRN
COc1ccc2cc(C(=O)NCC[C@H](CCO)C[C@@H](O)Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1	ZINC000026382395	563026777	/nfs/dbraw/zinc/02/67/77/563026777.db2.gz	AXGXAVBCZIOFGN-GDBMZVCRSA-N	0	0	474.470	1.476	1	5		JDBFRN
COc1ccc(NC(=O)[C@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NC[C@@H](O)CO)cc2[N+](=O)[O-])cc1	ZINC000027102744	563040072	/nfs/dbraw/zinc/04/00/72/563040072.db2.gz	QLRYHSVWHHPEHL-SMDDNHRTSA-N	0	0	477.430	1.034	1	5		JDBFRN
COc1cc2nc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(N)c2cc1OC	ZINC000028458412	563064326	/nfs/dbraw/zinc/06/43/26/563064326.db2.gz	MLMPXGQVFJHFIL-UHFFFAOYSA-N	0	0	474.499	1.648	1	5		JDBFRN
O=C(CNS(=O)(=O)c1cccc2cnccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000028705115	563075285	/nfs/dbraw/zinc/07/52/85/563075285.db2.gz	CVRRTVCXZFPDPX-UHFFFAOYSA-N	0	0	455.496	1.770	1	5		JDBFRN
O=c1[nH]cnc2ncn([C@@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])c4ccccc4CO3)c21	ZINC000029128109	563096042	/nfs/dbraw/zinc/09/60/42/563096042.db2.gz	FJMXWTCOAVKABY-KRWDZBQOSA-N	0	0	468.451	1.952	1	5		JDBFRN
O=c1[nH]cc(F)c(=O)n1[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2CO1	ZINC000029128453	563096207	/nfs/dbraw/zinc/09/62/07/563096207.db2.gz	XLEFWMVLYSIXPX-KRWDZBQOSA-N	0	0	462.415	1.508	1	5		JDBFRN
O=c1[nH]c(=O)n([C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)cc1F	ZINC000029128617	563096392	/nfs/dbraw/zinc/09/63/92/563096392.db2.gz	ONQINZBEWOXOKL-KRWDZBQOSA-N	0	0	462.415	1.508	1	5		JDBFRN
O=c1[nH]c(=O)n([C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)cc1F	ZINC000029128618	563096425	/nfs/dbraw/zinc/09/64/25/563096425.db2.gz	ONQINZBEWOXOKL-QGZVFWFLSA-N	0	0	462.415	1.508	1	5		JDBFRN
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000040764140	563148111	/nfs/dbraw/zinc/14/81/11/563148111.db2.gz	KMFYJQMJXRKBEM-JOCHJYFZSA-N	0	0	472.452	1.810	1	5		JDBFRN
CCOC(=O)C1CCN(c2ncnc(Oc3ccc(S(N)(=O)=O)cc3)c2[N+](=O)[O-])CC1	ZINC000040846119	563149298	/nfs/dbraw/zinc/14/92/98/563149298.db2.gz	ARZIPPIZQPGTEA-UHFFFAOYSA-N	0	0	451.461	1.604	1	5		JDBFRN
Cc1cc(C)cc(S(=O)(=O)c2c3cc([N+](=O)[O-])ccc3[nH]c2C(=O)N[C@H](C)CS(N)(=O)=O)c1	ZINC000040938158	563158416	/nfs/dbraw/zinc/15/84/16/563158416.db2.gz	WSDDLOFMSFDUOC-CYBMUJFWSA-N	0	0	494.551	1.933	1	5		JDBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4c(C)ncc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1	ZINC000045287132	563184150	/nfs/dbraw/zinc/18/41/50/563184150.db2.gz	KMYDUTYVOYZTSA-SFHVURJKSA-N	0	0	489.508	1.522	1	5		JDBFRN
C[N+]1([C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1	ZINC000095618575	717139295	/nfs/dbraw/zinc/13/92/95/717139295.db2.gz	WLTPAELNPGRIGG-RLHPDJPESA-O	0	0	486.566	1.421	1	5	world	JDBFRN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1	ZINC000100053593	717142265	/nfs/dbraw/zinc/14/22/65/717142265.db2.gz	WLTPAELNPGRIGG-ZUHAZZPUSA-O	0	0	486.566	1.421	1	5	world	JDBFRN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1	ZINC000261494681	717179512	/nfs/dbraw/zinc/17/95/12/717179512.db2.gz	WLTPAELNPGRIGG-UESLGIOMSA-O	0	0	486.566	1.421	1	5	world	JDBFRN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1	ZINC000261494682	717179576	/nfs/dbraw/zinc/17/95/76/717179576.db2.gz	WLTPAELNPGRIGG-UOVZVLGCSA-O	0	0	486.566	1.421	1	5	world	JDBFRN
COc1cc2nc(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)nc(N)c2cc1OC	ZINC000028458586	563064256	/nfs/dbraw/zinc/06/42/56/563064256.db2.gz	TXDUUVRQSIXOMB-UHFFFAOYSA-N	0	0	474.499	1.648	1	5		JDBFRN
COc1cc2nc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(N)c2cc1OC	ZINC000028458727	563064269	/nfs/dbraw/zinc/06/42/69/563064269.db2.gz	XHCQUOLNRKCZTQ-UHFFFAOYSA-N	0	0	474.499	1.648	1	5		JDBFRN
CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(N)=O)C(C)C	ZINC000028702244	563074624	/nfs/dbraw/zinc/07/46/24/563074624.db2.gz	WLQILERPEUMAKV-BVSLBCMMSA-N	0	0	495.536	1.226	1	5		JDBFRN
CCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000028875735	563084395	/nfs/dbraw/zinc/08/43/95/563084395.db2.gz	APGUBFBFIZVHIG-WVSUBDOOSA-N	0	0	490.542	1.850	1	5		JDBFRN
O=c1[nH]cnc2ncn([C@@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc4CO3)c21	ZINC000029128107	563096081	/nfs/dbraw/zinc/09/60/81/563096081.db2.gz	HVWGKBXYIMJCLB-KRWDZBQOSA-N	0	0	468.451	1.952	1	5		JDBFRN
O=c1[nH]cc(F)c(=O)n1[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2CO1	ZINC000029128417	563096220	/nfs/dbraw/zinc/09/62/20/563096220.db2.gz	SBVSKRMAXXCFKC-QGZVFWFLSA-N	0	0	462.415	1.508	1	5		JDBFRN
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000040764028	563148046	/nfs/dbraw/zinc/14/80/46/563148046.db2.gz	HWGKIGOABHBWIB-QFIPXVFZSA-N	0	0	472.452	1.810	1	5		JDBFRN
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000040764141	563148175	/nfs/dbraw/zinc/14/81/75/563148175.db2.gz	KMFYJQMJXRKBEM-QFIPXVFZSA-N	0	0	472.452	1.810	1	5		JDBFRN
Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)cc1CC2	ZINC000040848621	563149692	/nfs/dbraw/zinc/14/96/92/563149692.db2.gz	DXCYJFLHUWBUTG-UHFFFAOYSA-N	0	0	475.509	1.979	1	5		JDBFRN
COC(=O)CNS(=O)(=O)c1c(OC)cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc21	ZINC000049071065	563201313	/nfs/dbraw/zinc/20/13/13/563201313.db2.gz	FMDNJWKIZPCVJJ-UHFFFAOYSA-N	0	0	467.452	1.432	1	5		JDBFRN
C[N+](C)(CC/C=C1\c2ccccc2COc2ccccc21)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095618886	717139319	/nfs/dbraw/zinc/13/93/19/717139319.db2.gz	NLZMYODDTAMNJM-GOSZAKIASA-O	0	0	472.514	1.301	1	5	world	JDBFRN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1	ZINC000261494680	717179423	/nfs/dbraw/zinc/17/94/23/717179423.db2.gz	WLTPAELNPGRIGG-NPLYSPFISA-O	0	0	486.566	1.421	1	5	world	JDBFRN
O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3NC2CCCC2)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1	ZINC000013766382	562990709	/nfs/dbraw/zinc/99/07/09/562990709.db2.gz	HVDPKVMGEBDGBC-UNMKOGDSSA-N	0	0	483.485	1.138	1	5		JDBFRN
COc1ccc2cc(C(=O)NCC[C@@H](CCO)C[C@H](O)Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1	ZINC000026382399	563026788	/nfs/dbraw/zinc/02/67/88/563026788.db2.gz	AXGXAVBCZIOFGN-HOCLYGCPSA-N	0	0	474.470	1.476	1	5		JDBFRN
COc1ccc(NC(=O)[C@@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NC[C@@H](O)CO)cc2[N+](=O)[O-])cc1	ZINC000027102740	563040009	/nfs/dbraw/zinc/04/00/09/563040009.db2.gz	QLRYHSVWHHPEHL-BXUZGUMPSA-N	0	0	477.430	1.034	1	5		JDBFRN
C/C(=C\c1ncc(-c2ncc([N+](=O)[O-])n2C)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000027188504	563041005	/nfs/dbraw/zinc/04/10/05/563041005.db2.gz	SQDYTBFWHCRDGO-VZCZCYRESA-N	0	0	492.529	1.688	1	5		JDBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])n4C)CC3)c(F)c2)C(=O)O1	ZINC000028522987	563066722	/nfs/dbraw/zinc/06/67/22/563066722.db2.gz	KKQMJEATQYCSNO-SFHVURJKSA-N	0	0	474.493	1.856	1	5		JDBFRN
O=[N+]([O-])c1ccc(CSc2nc(NC3CC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000028875730	563084410	/nfs/dbraw/zinc/08/44/10/563084410.db2.gz	XBEFFTIKLMJXIZ-NVQRDWNXSA-N	0	0	474.499	1.213	1	5		JDBFRN
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O	ZINC000029127948	563095957	/nfs/dbraw/zinc/09/59/57/563095957.db2.gz	VAWMRPAVVMSJNO-GOSISDBHSA-N	0	0	494.457	1.117	1	5		JDBFRN
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1cc(F)c(=O)[nH]c1=O	ZINC000029127949	563095961	/nfs/dbraw/zinc/09/59/61/563095961.db2.gz	VKVDYXVSLWEQHG-SFHVURJKSA-N	0	0	494.457	1.117	1	5		JDBFRN
O=c1[nH]cc(F)c(=O)n1[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2CO1	ZINC000029128416	563096218	/nfs/dbraw/zinc/09/62/18/563096218.db2.gz	SBVSKRMAXXCFKC-KRWDZBQOSA-N	0	0	462.415	1.508	1	5		JDBFRN
O=c1[nH]cc(F)c(=O)n1[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2CO1	ZINC000029128454	563096235	/nfs/dbraw/zinc/09/62/35/563096235.db2.gz	XLEFWMVLYSIXPX-QGZVFWFLSA-N	0	0	462.415	1.508	1	5		JDBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1	ZINC000045286088	563183959	/nfs/dbraw/zinc/18/39/59/563183959.db2.gz	OSDTZCKUJMDLHD-KRWDZBQOSA-N	0	0	475.481	1.214	1	5		JDBFRN
CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CCOCC1	ZINC000013138311	562961646	/nfs/dbraw/zinc/96/16/46/562961646.db2.gz	LQFULJSNXDVJAL-UHFFFAOYSA-N	0	0	488.994	1.876	3	5		JDBFRN
Cn1c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c(=O)n(C)c1=O	ZINC000013559497	562974982	/nfs/dbraw/zinc/97/49/82/562974982.db2.gz	MKGRFUWDEOQGIW-UHFFFAOYSA-N	0	0	457.424	1.303	1	5		JDBFRN
NC(=[NH2+])c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)[O-])c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	ZINC000013741901	562987121	/nfs/dbraw/zinc/98/71/21/562987121.db2.gz	UXENEMOUSFTOPO-AWEZNQCLSA-N	0	0	471.426	1.658	1	5		JDBFRN
NC(=[NH2+])c1ccc(NC(=O)CCC(=O)N[C@H](CC(=O)[O-])c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	ZINC000013741902	562987152	/nfs/dbraw/zinc/98/71/52/562987152.db2.gz	UXENEMOUSFTOPO-CQSZACIVSA-N	0	0	471.426	1.658	1	5		JDBFRN
COC(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2cc(C)c(C)cc2[nH]c1=O	ZINC000017214009	563013817	/nfs/dbraw/zinc/01/38/17/563013817.db2.gz	XJAJBFWPYSQCKP-KRWDZBQOSA-N	0	0	468.422	1.921	1	5		JDBFRN
C[C@@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C	ZINC000026020340	563021960	/nfs/dbraw/zinc/02/19/60/563021960.db2.gz	XMHMTBSYXBICJK-OLZOCXBDSA-N	0	0	490.517	1.489	1	5		JDBFRN
COc1ccc(NC(=O)[C@H](C)N(C)c2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1	ZINC000027102142	563040058	/nfs/dbraw/zinc/04/00/58/563040058.db2.gz	RNXIFTRWNQMURM-LBPRGKRZSA-N	0	0	461.431	1.697	1	5		JDBFRN
O=[N+]([O-])c1ccc(CSc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000028875787	563084360	/nfs/dbraw/zinc/08/43/60/563084360.db2.gz	YSTODXVOPMORCR-XNIJJKJLSA-N	0	0	453.864	1.292	1	5		JDBFRN
O=[N+]([O-])c1ccc(CSc2nc(Br)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000028875792	563084370	/nfs/dbraw/zinc/08/43/70/563084370.db2.gz	SQTNLRNIWHXDBU-XNIJJKJLSA-N	0	0	498.315	1.401	1	5		JDBFRN
O=c1[nH]c(=O)n([C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)cc1F	ZINC000029128559	563096314	/nfs/dbraw/zinc/09/63/14/563096314.db2.gz	NQFSDHDOVYGPGH-KRWDZBQOSA-N	0	0	462.415	1.508	1	5		JDBFRN
Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc1CC2	ZINC000040379663	563137314	/nfs/dbraw/zinc/13/73/14/563137314.db2.gz	NMXYCAPZMZSFOV-UHFFFAOYSA-N	0	0	475.509	1.979	1	5		JDBFRN
CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1	ZINC000040956313	563160955	/nfs/dbraw/zinc/16/09/55/563160955.db2.gz	TWFVKEOACOYDTM-UHFFFAOYSA-N	0	0	474.539	1.797	1	5		JDBFRN
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@H]12	ZINC000038802517	717126350	/nfs/dbraw/zinc/12/63/50/717126350.db2.gz	RNBFPTRMAOPUSS-NAVWAALUSA-N	0	0	469.531	1.542	1	5		JDBFRN