smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2oc3cc(NCCCN(C)C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000100072674 557239905 /nfs/dbraw/zinc/23/99/05/557239905.db2.gz YOIQRRMRJBAUQE-UHFFFAOYSA-N 0 1 427.504 4.613 50 5 biogenic IJBAMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000009295946 569520417 /nfs/dbraw/zinc/52/04/17/569520417.db2.gz KDQPQCAVMNQMLR-SXGWCWSVSA-N 0 1 434.857 4.589 50 5 IJBAMN Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1 ZINC000008682406 562961784 /nfs/dbraw/zinc/96/17/84/562961784.db2.gz MENIIXYXSODVSN-UHFFFAOYSA-N 0 1 439.493 4.573 50 5 IJBAMN COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)cc1[N+](=O)[O-] ZINC000001208168 568736952 /nfs/dbraw/zinc/73/69/52/568736952.db2.gz DOUSTNBWBSCSKN-UHFFFAOYSA-N 0 1 433.420 4.986 50 5 IJBAMN Cc1nc(CN(C)C(=O)CSCc2ccc(Cl)cc2)[nH]c1-c1cccc([N+](=O)[O-])c1 ZINC000089547805 568937077 /nfs/dbraw/zinc/93/70/77/568937077.db2.gz KMSXTUMTQHEENC-UHFFFAOYSA-N 0 1 444.944 4.839 50 5 IJBAMN CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)C)C4)cc([N+](=O)[O-])c1O ZINC000035415597 520786228 /nfs/dbraw/zinc/78/62/28/520786228.db2.gz OCNKLNATCZKFGP-HXPMCKFVSA-N 0 1 445.541 4.766 50 5 IJBAMN CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000015686201 568804552 /nfs/dbraw/zinc/80/45/52/568804552.db2.gz ZLELDTKPGQQIDQ-UHFFFAOYSA-N 0 1 434.492 4.967 50 5 IJBAMN CCCCN(CC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1)Cc1ccccc1 ZINC000009608915 569552283 /nfs/dbraw/zinc/55/22/83/569552283.db2.gz YTSXMRMUQXQMEG-UHFFFAOYSA-N 0 1 429.520 4.890 50 5 IJBAMN CCCn1c(CN2CCCCCC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000009942443 569574001 /nfs/dbraw/zinc/57/40/01/569574001.db2.gz OGIZJWXRPGUMGE-UHFFFAOYSA-N 0 1 435.528 4.983 50 5 IJBAMN CCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)cc1 ZINC000055211081 569297871 /nfs/dbraw/zinc/29/78/71/569297871.db2.gz ZUTGTISCKPFBMI-UHFFFAOYSA-N 0 1 444.535 4.732 50 5 IJBAMN CC1=C(C(=O)OC(C)C)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)n2c(nc3ccccc32)N1 ZINC000009289249 569295075 /nfs/dbraw/zinc/29/50/75/569295075.db2.gz IAYJICHGIWOWDZ-LJQANCHMSA-N 0 1 426.860 4.838 50 5 IJBAMN CCCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000026121533 568852524 /nfs/dbraw/zinc/85/25/24/568852524.db2.gz OLCLJMCVARWTEI-UHFFFAOYSA-N 0 1 435.528 4.839 50 5 IJBAMN CCCN(C(=O)c1ccc(OCC)c([N+](=O)[O-])c1)[C@H]1CCCN(Cc2ccccc2)C1 ZINC000058202973 569450395 /nfs/dbraw/zinc/45/03/95/569450395.db2.gz YYSPCMHNBUZEJX-NRFANRHFSA-N 0 1 425.529 4.510 50 5 IJBAMN COc1cc(C)ccc1Oc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cn1 ZINC000032915878 556613209 /nfs/dbraw/zinc/61/32/09/556613209.db2.gz FSSFWJQXHDMZKS-UHFFFAOYSA-N 0 1 443.481 4.517 50 5 IJBAMN CCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1)c1ccccc1 ZINC000055211082 569297838 /nfs/dbraw/zinc/29/78/38/569297838.db2.gz JGVZGMACXDYQEQ-UHFFFAOYSA-N 0 1 444.535 4.584 50 5 IJBAMN COc1ccccc1Nc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000012532787 524650826 /nfs/dbraw/zinc/65/08/26/524650826.db2.gz ROFUIKMJGYYEAN-UHFFFAOYSA-N 0 1 433.873 4.801 50 5 IJBAMN COc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000014361125 557336333 /nfs/dbraw/zinc/33/63/33/557336333.db2.gz CLIMCCCXFZJFNL-UHFFFAOYSA-N 0 1 433.873 4.801 50 5 IJBAMN CCCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000026121524 568852468 /nfs/dbraw/zinc/85/24/68/568852468.db2.gz VULDLMWBOWYDEE-UHFFFAOYSA-N 0 1 435.528 4.839 50 5 IJBAMN Cc1cc(C(F)(F)F)cc(=NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1 ZINC000008628156 569469466 /nfs/dbraw/zinc/46/94/66/569469466.db2.gz KXRFHHUARBIRJZ-UHFFFAOYSA-N 0 1 425.245 4.683 50 5 IJBAMN CC(C)CN(CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1ccc([N+](=O)[O-])cc1 ZINC000035843627 519709654 /nfs/dbraw/zinc/70/96/54/519709654.db2.gz QVBNZCSLXKPNBB-JOCHJYFZSA-N 0 1 447.988 4.980 50 5 IJBAMN Cc1ccc2nc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)[nH]c2c1 ZINC000012531666 526255032 /nfs/dbraw/zinc/25/50/32/526255032.db2.gz BAYNTROBTDYKGJ-UHFFFAOYSA-N 0 1 425.495 4.634 50 5 IJBAMN O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009716358 569563215 /nfs/dbraw/zinc/56/32/15/569563215.db2.gz GCGWULDDVZJRIK-UHFFFAOYSA-N 0 1 441.694 4.618 50 5 IJBAMN CN(C)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccccc2s1 ZINC000012342187 524059531 /nfs/dbraw/zinc/05/95/31/524059531.db2.gz VBVFLIHNZMIREI-UHFFFAOYSA-N 0 1 426.523 4.628 50 5 IJBAMN O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001131505 568661478 /nfs/dbraw/zinc/66/14/78/568661478.db2.gz SHAHGNFPYHXTOH-UHFFFAOYSA-N 0 1 425.253 4.584 50 5 IJBAMN CCCn1c(CN2CCCCCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000009942435 569574011 /nfs/dbraw/zinc/57/40/11/569574011.db2.gz HGTODWNNPOWDDJ-UHFFFAOYSA-N 0 1 435.528 4.983 50 5 IJBAMN Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)sc2c1 ZINC000001179672 568734149 /nfs/dbraw/zinc/73/41/49/568734149.db2.gz BMQZACYYCVFION-UHFFFAOYSA-N 0 1 425.491 4.981 50 5 IJBAMN Cc1nc(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)[nH]c1-c1ccccc1 ZINC000009191749 569294124 /nfs/dbraw/zinc/29/41/24/569294124.db2.gz RTDPAKSSGIMRKH-UHFFFAOYSA-N 0 1 425.495 4.634 50 5 IJBAMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl ZINC000016115851 568870753 /nfs/dbraw/zinc/87/07/53/568870753.db2.gz HNCULKOXWWPFSU-UHFFFAOYSA-N 0 1 445.884 4.610 50 5 IJBAMN CCCN(C(=O)c1ccc(OCC)c([N+](=O)[O-])c1)[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000058202972 569450355 /nfs/dbraw/zinc/45/03/55/569450355.db2.gz YYSPCMHNBUZEJX-OAQYLSRUSA-N 0 1 425.529 4.510 50 5 IJBAMN CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000004008741 569458080 /nfs/dbraw/zinc/45/80/80/569458080.db2.gz HSUBKRXKHKVCLC-UHFFFAOYSA-N 0 1 446.481 4.797 50 5 IJBAMN CCOc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)C)C4)cc([N+](=O)[O-])c1O ZINC000035415595 520779643 /nfs/dbraw/zinc/77/96/43/520779643.db2.gz OCNKLNATCZKFGP-BUXKBTBVSA-N 0 1 445.541 4.766 50 5 IJBAMN CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)C)C4)cc([N+](=O)[O-])c1O ZINC000035415593 520784705 /nfs/dbraw/zinc/78/47/05/520784705.db2.gz OCNKLNATCZKFGP-CWTRNNRKSA-N 0 1 445.541 4.766 50 5 IJBAMN COc1cccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000034678777 557841994 /nfs/dbraw/zinc/84/19/94/557841994.db2.gz JKWNMWWTLQCQBY-UHFFFAOYSA-N 0 1 445.519 4.915 50 5 IJBAMN CCCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000026121537 568852479 /nfs/dbraw/zinc/85/24/79/568852479.db2.gz BNMXBFVUOFBISN-UHFFFAOYSA-N 0 1 435.528 4.839 50 5 IJBAMN Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cccc1[N+](=O)[O-] ZINC000001058503 568654427 /nfs/dbraw/zinc/65/44/27/568654427.db2.gz IJCQIZYHYMVREK-UHFFFAOYSA-N 0 1 445.884 4.610 50 5 IJBAMN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)cc(Cc2ccccc2)c1O ZINC000025560471 568735585 /nfs/dbraw/zinc/73/55/85/568735585.db2.gz PVNVTBMCGQUNNY-UHFFFAOYSA-N 0 1 427.254 4.906 50 5 IJBAMN Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000001230708 568758521 /nfs/dbraw/zinc/75/85/21/568758521.db2.gz ZAIXKEBUZQRHKZ-UHFFFAOYSA-N 0 1 445.884 4.610 50 5 IJBAMN CC1(C)Cc2oc3c(cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3Cl)c2C(=O)C1 ZINC000008915692 569292213 /nfs/dbraw/zinc/29/22/13/569292213.db2.gz IFFZOBNOQXBYGV-UHFFFAOYSA-N 0 1 448.884 4.950 50 5 IJBAMN Cc1ccc(C(=O)N/C(=C\c2c3ccccc3cc3ccccc32)C(=O)N2CCNCC2)cc1 ZINC000096581891 569401796 /nfs/dbraw/zinc/40/17/96/569401796.db2.gz AYBZIWBDLVQRBV-DIBXZPPDSA-N 0 1 449.554 4.504 50 5 IJBAMN CCOc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)C)C4)cc([N+](=O)[O-])c1O ZINC000035415591 520779507 /nfs/dbraw/zinc/77/95/07/520779507.db2.gz OCNKLNATCZKFGP-BLVKFPJESA-N 0 1 445.541 4.766 50 5 IJBAMN Cc1ccc(OCCN[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000012630494 525423762 /nfs/dbraw/zinc/42/37/62/525423762.db2.gz MKVSCQLUOCQEDG-QFIPXVFZSA-N 0 1 439.899 4.905 50 5 IJBAMN CN(C)CCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000011614625 557210704 /nfs/dbraw/zinc/21/07/04/557210704.db2.gz LEHBLFOWKJDHQU-OAQYLSRUSA-N 0 1 432.907 4.706 50 5 IJBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1 ZINC000016192798 568872431 /nfs/dbraw/zinc/87/24/31/568872431.db2.gz NHTDJMFNKBCIMN-UHFFFAOYSA-N 0 1 445.884 4.610 50 5 IJBAMN CCOc1ccc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c2c1 ZINC000009562458 569547297 /nfs/dbraw/zinc/54/72/97/569547297.db2.gz TZNVBRPDUHCFCS-UHFFFAOYSA-N 0 1 440.403 4.619 50 5 IJBAMN Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)cc1 ZINC000001504800 568834157 /nfs/dbraw/zinc/83/41/57/568834157.db2.gz PWTNDEKXFAYUET-UHFFFAOYSA-N 0 1 445.884 4.610 50 5 IJBAMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2-c2nc3ccccc3s2)cc1 ZINC000004244410 569461350 /nfs/dbraw/zinc/46/13/50/569461350.db2.gz ZVZDRDPLOLZJJH-UHFFFAOYSA-N 0 1 425.491 4.981 50 5 IJBAMN Cc1cccc(OCCNc2cc(N3CCN(Cc4ccccc4)CC3)ccc2[N+](=O)[O-])c1 ZINC000055219830 569297860 /nfs/dbraw/zinc/29/78/60/569297860.db2.gz CSGSHRKZLBXVKG-UHFFFAOYSA-N 0 1 446.551 4.716 50 5 IJBAMN CCOc1ccc(C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)cc1[N+](=O)[O-] ZINC000048361629 557073621 /nfs/dbraw/zinc/07/36/21/557073621.db2.gz SVLFZVOMLGJXAZ-UHFFFAOYSA-N 0 1 434.427 4.852 50 5 IJBAMN CCCCSc1nnc2c(n1)O[C@H](c1cc(O)ccc1[N+](=O)[O-])Nc1ccccc1-2 ZINC000096563954 569401256 /nfs/dbraw/zinc/40/12/56/569401256.db2.gz SBOBDNFWRBQWHV-GOSISDBHSA-N 0 1 425.470 4.548 50 5 IJBAMN O=[N+]([O-])c1cccnc1Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000009120749 569503941 /nfs/dbraw/zinc/50/39/41/569503941.db2.gz YNWRLGMBUXNHNG-UHFFFAOYSA-N 0 1 439.280 4.841 50 5 IJBAMN Cc1nc(CN(C)C(=O)c2cc(C)c(OC(F)F)c(C)c2)[nH]c1-c1cccc([N+](=O)[O-])c1 ZINC000089587301 568938740 /nfs/dbraw/zinc/93/87/40/568938740.db2.gz WVXJWYAYJDMAMY-UHFFFAOYSA-N 0 1 444.438 4.784 50 5 IJBAMN COc1cc(/C=C2/SC(=O)N(Cc3ccc4ccccc4c3)C2=O)cc([N+](=O)[O-])c1O ZINC000037342273 569148998 /nfs/dbraw/zinc/14/89/98/569148998.db2.gz ZSBZAHGBHGVOMT-YBFXNURJSA-N 0 1 436.445 4.699 50 5 IJBAMN Cc1ccc2oc3cc(NCCCN(C)C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000100429535 557261103 /nfs/dbraw/zinc/26/11/03/557261103.db2.gz KSDYVAMLNDHYDI-UHFFFAOYSA-N 0 1 427.504 4.613 50 5 IJBAMN Cc1ccc(C(=O)N/C(=C/c2c3ccccc3cc3ccccc32)C(=O)N2CCNCC2)cc1 ZINC000211031661 568644888 /nfs/dbraw/zinc/64/48/88/568644888.db2.gz AYBZIWBDLVQRBV-ZXVVBBHZSA-N 0 1 449.554 4.504 50 5 IJBAMN O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001132186 568661485 /nfs/dbraw/zinc/66/14/85/568661485.db2.gz ZOYQLRQHDUSQBE-UHFFFAOYSA-N 0 1 427.214 4.746 50 5 IJBAMN CN(C)CCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000011614624 557210690 /nfs/dbraw/zinc/21/06/90/557210690.db2.gz LEHBLFOWKJDHQU-NRFANRHFSA-N 0 1 432.907 4.706 50 5 IJBAMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000002886132 569424061 /nfs/dbraw/zinc/42/40/61/569424061.db2.gz HDVMCQURAWMUIV-UHFFFAOYSA-N 0 1 445.884 4.610 50 5 IJBAMN Cn1c2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)c(-c4ccccc4)[nH]3)cc2n(C)c1=O ZINC000008701185 569470194 /nfs/dbraw/zinc/47/01/94/569470194.db2.gz RZSRCQRSNNKALI-UHFFFAOYSA-N 0 1 425.448 4.509 50 5 IJBAMN COc1ccc(C(=O)N(c2ccccc2)C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000037580687 569202030 /nfs/dbraw/zinc/20/20/30/569202030.db2.gz IZZLVHPIJDJJSA-UHFFFAOYSA-N 0 1 445.519 4.915 50 5 IJBAMN CN(C)[C@@H](CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1cccs1 ZINC000013131168 569311237 /nfs/dbraw/zinc/31/12/37/569311237.db2.gz DQEJNSVDPCVBFS-SFHVURJKSA-N 0 1 427.551 4.840 50 5 IJBAMN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1noc(C(C)C)c1[N+](=O)[O-] ZINC000009610807 569552615 /nfs/dbraw/zinc/55/26/15/569552615.db2.gz KDXBFYUEQNPACT-UHFFFAOYSA-N 0 1 429.454 4.864 50 5 IJBAMN Cc1ccc(OCCN[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000012630491 525422429 /nfs/dbraw/zinc/42/24/29/525422429.db2.gz MKVSCQLUOCQEDG-JOCHJYFZSA-N 0 1 439.899 4.905 50 5 IJBAMN CC(C)c1nnc(-c2ccccc2NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)[nH]1 ZINC000058052017 556755425 /nfs/dbraw/zinc/75/54/25/556755425.db2.gz OOWGPVGOPGSISC-UHFFFAOYSA-N 0 1 437.503 4.702 50 5 IJBAMN COc1ccc(-c2cc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)[nH]n2)cc1 ZINC000033326958 557108833 /nfs/dbraw/zinc/10/88/33/557108833.db2.gz SSZAJYDFFXOEHB-UHFFFAOYSA-N 0 1 427.493 4.570 50 5 IJBAMN CC(C)CN(CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1ccc([N+](=O)[O-])cc1 ZINC000035843628 519709898 /nfs/dbraw/zinc/70/98/98/519709898.db2.gz QVBNZCSLXKPNBB-QFIPXVFZSA-N 0 1 447.988 4.980 50 5 IJBAMN Cc1cc(C)c(C)c(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)c1C ZINC000009446068 569535846 /nfs/dbraw/zinc/53/58/46/569535846.db2.gz IAFQUWFIDHSWBY-UHFFFAOYSA-N 0 1 427.442 4.507 50 5 IJBAMN Cc1cccc(NC(=O)c2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)c1 ZINC000001021422 568653001 /nfs/dbraw/zinc/65/30/01/568653001.db2.gz BPHCVHHBLIBSAQ-UHFFFAOYSA-N 0 1 445.884 4.610 50 5 IJBAMN CN(C)[C@H](CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1cccs1 ZINC000013131170 569311271 /nfs/dbraw/zinc/31/12/71/569311271.db2.gz DQEJNSVDPCVBFS-GOSISDBHSA-N 0 1 427.551 4.840 50 5 IJBAMN CCCCSc1nnc2c(n1)O[C@@H](c1cc(O)ccc1[N+](=O)[O-])Nc1ccccc1-2 ZINC000096563952 569401277 /nfs/dbraw/zinc/40/12/77/569401277.db2.gz SBOBDNFWRBQWHV-SFHVURJKSA-N 0 1 425.470 4.548 50 5 IJBAMN O=C1CCCc2oc3c(cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)c21 ZINC000003877725 569456699 /nfs/dbraw/zinc/45/66/99/569456699.db2.gz DTWLHWQMJYHZMQ-UHFFFAOYSA-N 0 1 436.445 4.814 50 5 IJBAMN CC1=C(C(=O)OC(C)C)[C@H](c2cc([N+](=O)[O-])ccc2Cl)n2c(nc3ccccc32)N1 ZINC000009289248 569295098 /nfs/dbraw/zinc/29/50/98/569295098.db2.gz IAYJICHGIWOWDZ-IBGZPJMESA-N 0 1 426.860 4.838 50 5 IJBAMN CCCn1c(CN2CCCCCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000009942438 569574009 /nfs/dbraw/zinc/57/40/09/569574009.db2.gz AIVZBIPKFAXXTQ-UHFFFAOYSA-N 0 1 435.528 4.983 50 5 IJBAMN