smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])c1 ZINC000073198752 205356184 /nfs/dbraw/zinc/35/61/84/205356184.db2.gz XSJYOPNWHMWAIG-UHFFFAOYSA-N 0 0 378.384 4.531 1 5 GJBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[C@@H]2CCC[N+]2([O-])C1 ZINC000014824831 717111453 /nfs/dbraw/zinc/11/14/53/717111453.db2.gz XONNMKIJHBQVSA-LNYMIDHXSA-N 0 0 379.456 4.552 1 5 GJBFRN O=[N+]([O-])c1ccccc1[C@H]1N2CCCC[C@@H]2[C@@H]2c3[nH]c4ccccc4c3CCN21 ZINC000019321919 210240024 /nfs/dbraw/zinc/24/00/24/210240024.db2.gz CLPYZIKKIHOWQZ-MZYLBHOOSA-N 0 0 388.471 4.542 1 5 GJBFRN O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccc(Br)cc1 ZINC000005257814 204121917 /nfs/dbraw/zinc/12/19/17/204121917.db2.gz UFWHQAPYEZNGQU-UHFFFAOYSA-N 0 0 378.229 4.798 3 5 GJBFRN CC(C)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O ZINC000005834851 204153488 /nfs/dbraw/zinc/15/34/88/204153488.db2.gz RNHRERUWTCRGAX-UHFFFAOYSA-N 0 0 381.435 4.969 1 5 GJBFRN Cc1nc2c3ccccc3oc2c(SCc2nc3cccc([N+](=O)[O-])c3[nH]2)n1 ZINC000036380925 205015010 /nfs/dbraw/zinc/01/50/10/205015010.db2.gz FHZIEBDKFDMIAE-UHFFFAOYSA-N 0 0 391.412 4.761 3 5 GJBFRN C[C@@H]1Oc2cc3oc4c(O)c5c(cc4c(=O)c3c(O)c2C1(C)C)C=CC(C)(C)O5 ZINC000015256054 210153625 /nfs/dbraw/zinc/15/36/25/210153625.db2.gz YNHZDINWEJCMRF-JTQLQIEISA-N 0 0 394.423 4.600 3 5 biogenic,in-vitro GJBFRN COc1cc2c(c3ccc4cc(O)ccc4c13)[C@@]1(CCc3cc(O)ccc31)C(=O)O2 ZINC000013378516 291142043 /nfs/dbraw/zinc/14/20/43/291142043.db2.gz BQMXXGSXHXSQHS-VWLOTQADSA-N 0 0 398.414 4.564 1 5 biogenic,in-vitro GJBFRN CC(C)=CCc1c(O)c2c(=O)c3cccc(O)c3[nH]c2c2c1OC(C)(C)C=C2 ZINC000005114123 204112060 /nfs/dbraw/zinc/11/20/60/204112060.db2.gz QJMYUQUOPGKBEZ-UHFFFAOYSA-N 0 0 377.440 4.785 1 5 biogenic,in-vitro GJBFRN O=c1c2cc3[nH]c4c(Cl)cccc4c(=O)c3cc2[nH]c2c(Cl)cccc12 ZINC000005425409 204132565 /nfs/dbraw/zinc/13/25/65/204132565.db2.gz BFEJTCHFLJECJN-UHFFFAOYSA-N 0 0 381.218 4.983 1 5 endogenous,in-man GJBFRN Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c12 ZINC000014975367 210139466 /nfs/dbraw/zinc/13/94/66/210139466.db2.gz SECLOTHQGDJSCB-UHFFFAOYSA-N 0 0 389.371 4.629 1 5 GJBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N+]2([O-])CCC[C@@H]2C1 ZINC000013370327 210058560 /nfs/dbraw/zinc/05/85/60/210058560.db2.gz MUSNTDDWXDJEFG-GMBBYQRISA-N 0 0 379.456 4.552 1 5 biogenic,in-vitro GJBFRN COc1cc(Br)c(Br)c2nc3cc(C)c(C)cc3nc12 ZINC000072109901 205304974 /nfs/dbraw/zinc/30/49/74/205304974.db2.gz HPOJFIQNVXUHDL-UHFFFAOYSA-N 0 0 396.082 4.933 1 5 GJBFRN NC(=O)c1ccsc1NC(=O)Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000071316936 211045951 /nfs/dbraw/zinc/04/59/51/211045951.db2.gz DJINZTNHFHWYFN-UHFFFAOYSA-N 0 0 384.460 4.926 1 5 GJBFRN Brc1ccc2oc3nc4ccccc4c-3c(N3CCOCC3)c2c1 ZINC000095572374 532966544 /nfs/dbraw/zinc/96/65/44/532966544.db2.gz JXORDJXAXXMGOT-UHFFFAOYSA-N 0 0 383.245 4.685 1 5 GJBFRN Cc1ccc([C@H]2N(C)c3ccccc3C(=O)N2c2ccccc2[N+](=O)[O-])s1 ZINC000095585315 136182327 /nfs/dbraw/zinc/18/23/27/136182327.db2.gz LPWUOVPVOXZHPP-IBGZPJMESA-N 0 0 379.441 4.760 1 5 GJBFRN O=C(Nc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc2ccccc2c1O ZINC000169323604 136197216 /nfs/dbraw/zinc/19/72/16/136197216.db2.gz MBMZSMSWYWIIFK-UHFFFAOYSA-N 0 0 391.427 4.696 1 5 GJBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCC12CC3CC(CC(C3)C1)C2 ZINC000027860267 717115314 /nfs/dbraw/zinc/11/53/14/717115314.db2.gz YXLOSIFRXFMMCF-UHFFFAOYSA-O 0 0 388.509 4.603 1 5 GJBFRN CC[C@@H]1CC=C[C@H]2[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000013830256 210094728 /nfs/dbraw/zinc/09/47/28/210094728.db2.gz OEBGFETZQKYEAP-XYEHWOGUSA-N 0 0 376.456 4.897 1 5 GJBFRN COc1ccc2nc3ccc(OC)cc3c([S@@](=O)Cc3ccccc3)c2c1 ZINC000005854538 204153889 /nfs/dbraw/zinc/15/38/89/204153889.db2.gz MSLAKSKHMJRNRM-HHHXNRCGSA-N 0 0 377.465 4.713 1 5 GJBFRN CCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1 ZINC000013660901 204501063 /nfs/dbraw/zinc/50/10/63/204501063.db2.gz PEIXWRAZGWQKAS-UHFFFAOYSA-N 0 0 382.401 4.751 3 5 GJBFRN O=C([O-])CCCCCC[C@H]1CCC[C@@H]1[NH2+]CCCOc1ccc([N+](=O)[O-])cc1 ZINC000028003458 204865896 /nfs/dbraw/zinc/86/58/96/204865896.db2.gz NLNYYUVVZKHHCF-PXNSSMCTSA-N 0 0 392.496 4.547 1 5 GJBFRN CCCCCN(CCCCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000029484839 211912155 /nfs/dbraw/zinc/91/21/55/211912155.db2.gz HMBMWEPLDCEHPO-UHFFFAOYSA-N 0 0 376.906 4.619 1 5 GJBFRN Nn1c(=O)c2c3ccccc3nc(-c3ccc(Cl)cc3)c2nc1-c1ccccc1 ZINC000028708388 204880279 /nfs/dbraw/zinc/88/02/79/204880279.db2.gz SIELENLMIITDQV-UHFFFAOYSA-N 0 0 398.853 4.646 1 5 GJBFRN COc1ccc2c(c1)O[C@@H](c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)C2=O ZINC000049803023 205130206 /nfs/dbraw/zinc/13/02/06/205130206.db2.gz PEDGTJVKEYCMHP-IRLDBZIGSA-N 0 0 375.380 4.704 1 5 GJBFRN COc1ccc2c(c1)oc1ccc(C(=O)N[C@@H](C)c3ccc(C)cc3)cc1c2=O ZINC000095556396 205496328 /nfs/dbraw/zinc/49/63/28/205496328.db2.gz MLJXJNPFRHEGRJ-HNNXBMFYSA-N 0 0 387.435 4.754 1 5 GJBFRN Cc1cc(C)n(C(=O)n2c3[nH]c4ccc(Cl)cc4c3c3ccccc3c2=O)n1 ZINC000098081997 211378469 /nfs/dbraw/zinc/37/84/69/211378469.db2.gz XJMBFDZPUQZUSP-UHFFFAOYSA-N 0 0 390.830 4.619 1 5 GJBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N+]2([O-])CCC[C@H]2C1 ZINC000154263470 717154670 /nfs/dbraw/zinc/15/46/70/717154670.db2.gz MUSNTDDWXDJEFG-LNYMIDHXSA-N 0 0 379.456 4.552 1 5 GJBFRN CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@+](C)([O-])[C@@H]2N3C)cc1 ZINC000253650485 717166743 /nfs/dbraw/zinc/16/67/43/717166743.db2.gz BUFXKBAJCGWYSI-RZPFDVGOSA-N 0 0 395.503 4.803 1 5 GJBFRN Cc1nc(Nc2ccccc2C)c([N+](=O)[O-])n1CC(=O)c1ccc(Cl)cc1 ZINC000040406645 205064484 /nfs/dbraw/zinc/06/44/84/205064484.db2.gz DZFMMMBHJHHGBA-UHFFFAOYSA-N 0 0 384.823 4.688 1 5 GJBFRN COc1ccc2c(c1)O[C@H](c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)C2=O ZINC000049803022 205130298 /nfs/dbraw/zinc/13/02/98/205130298.db2.gz PEDGTJVKEYCMHP-IFMALSPDSA-N 0 0 375.380 4.704 1 5 GJBFRN CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000169348112 205829938 /nfs/dbraw/zinc/82/99/38/205829938.db2.gz GGALZRHFGYBGFJ-KRWDZBQOSA-N 0 0 398.846 4.813 1 5 GJBFRN CCCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C ZINC000014948523 717111201 /nfs/dbraw/zinc/11/12/01/717111201.db2.gz ZILUEQLFAVLYQS-OYICLKKBSA-N 0 0 395.503 4.632 1 5 GJBFRN COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[C@H]3CCC[N@@+]3([O-])C2)cc1 ZINC000255226598 717171749 /nfs/dbraw/zinc/17/17/49/717171749.db2.gz LKJDIDQKBASUHE-HOYKHHGWSA-N 0 0 381.472 4.504 1 5 GJBFRN CC(C)=CCc1c(O)c2c(=O)c3c(O)ccc(O)c3oc2c2c1OC(C)(C)C=C2 ZINC000014610230 210121041 /nfs/dbraw/zinc/12/10/41/210121041.db2.gz UTJUCKQNRWMQHF-UHFFFAOYSA-N 0 0 394.423 4.756 1 5 biogenic,in-vitro GJBFRN CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(cc2O1)oc1c(O)ccc(O)c1c3=O ZINC000013335024 291139923 /nfs/dbraw/zinc/13/99/23/291139923.db2.gz UHEJIRYUKLACET-HSZRJFAPSA-N 0 0 394.423 4.974 1 5 biogenic,in-vitro GJBFRN COc1ccc2c(c1)N=C1CS[C@@H](c3cc([N+](=O)[O-])ccc3Cl)N1C2 ZINC000006019825 204161843 /nfs/dbraw/zinc/16/18/43/204161843.db2.gz FJLHYKWVDCEEHV-KRWDZBQOSA-N 0 0 375.837 4.548 1 5 GJBFRN CC(=O)c1ccc(Nc2ccnc3cc(Cl)c([N+](=O)[O-])cc32)c([N+](=O)[O-])c1 ZINC000026661214 204846068 /nfs/dbraw/zinc/84/60/68/204846068.db2.gz YPBULUFBYYIDBT-UHFFFAOYSA-N 0 0 386.751 4.651 1 5 GJBFRN CN(c1ccccc1Cl)c1nc2c(-c3nnc[nH]3)cccc2c2cnccc21 ZINC000073404103 222271526 /nfs/dbraw/zinc/27/15/26/222271526.db2.gz LHJWKHNEQQVHNI-UHFFFAOYSA-N 0 0 386.846 4.989 1 5 GJBFRN COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[C@H]3CCC[N@+]3([O-])C2)cc1 ZINC000257473842 717178557 /nfs/dbraw/zinc/17/85/57/717178557.db2.gz LKJDIDQKBASUHE-KOSHJBKYSA-N 0 0 381.472 4.504 1 5 GJBFRN O=C(c1ccco1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 ZINC000001860784 209341089 /nfs/dbraw/zinc/34/10/89/209341089.db2.gz ILWLLMWKPUHVMJ-UHFFFAOYSA-N 0 0 392.212 4.782 1 5 GJBFRN CC1(C)C[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)c2cc(Cl)ccc2O1 ZINC000045350816 205095136 /nfs/dbraw/zinc/09/51/36/205095136.db2.gz AXJORAYOMXRLIH-HNNXBMFYSA-N 0 0 391.880 4.837 1 5 GJBFRN CC(C)=CCc1c(O)ccc2oc3c(O)c4c(c(O)c3c(=O)c21)C=CC(C)(C)O4 ZINC000028638857 210530356 /nfs/dbraw/zinc/53/03/56/210530356.db2.gz LIBMYNVOSDZKIY-UHFFFAOYSA-N 0 0 394.423 4.756 1 5 GJBFRN COc1ccc2[nH]c3c(c2c1)c(C)c1c[n+](CCCCC(=O)[O-])ccc1c3C ZINC000028002479 221665452 /nfs/dbraw/zinc/66/54/52/221665452.db2.gz VHNWKMFCMQJQEY-UHFFFAOYSA-O 0 0 377.464 4.642 1 5 GJBFRN O=C(c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028569730 221680253 /nfs/dbraw/zinc/68/02/53/221680253.db2.gz NSRFGHDKVJDFJE-SFHVURJKSA-N 0 0 377.425 4.648 1 5 GJBFRN CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4c(O)ccc(O)c4oc23)O1 ZINC000013375542 291139965 /nfs/dbraw/zinc/13/99/65/291139965.db2.gz HFJSQHGZXHTCLI-QHCPKHFHSA-N 0 0 394.423 4.974 1 5 biogenic,in-vitro GJBFRN Cn1c(C(=O)Nc2ccccc2[N+](=O)[O-])nc(-c2ccccc2)c1-c1ccccc1 ZINC000096914894 211351321 /nfs/dbraw/zinc/35/13/21/211351321.db2.gz VXTOINYPEDBODD-UHFFFAOYSA-N 0 0 398.422 4.915 1 5 GJBFRN C[C@@H]1CCCN(c2cc3nc(-c4ccccc4)nn4c5ccccc5c(c34)c2=O)C1 ZINC000095576540 136182250 /nfs/dbraw/zinc/18/22/50/136182250.db2.gz KMPZYVUPUXSUIK-MRXNPFEDSA-N 0 0 394.478 4.737 1 5 GJBFRN C[N+](C)(CCC[N+](C)(C)Cc1ccc([S-])cc1)Cc1ccc([S-])cc1 ZINC000073277234 717134075 /nfs/dbraw/zinc/13/40/75/717134075.db2.gz SAPXYTYDIJTRKN-UHFFFAOYSA-P 0 0 376.635 4.507 1 5 GJBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCC3 ZINC000014945572 210132115 /nfs/dbraw/zinc/13/21/15/210132115.db2.gz QOACHGCSGQZXAL-UHFFFAOYSA-N 0 0 379.419 4.649 1 5 GJBFRN CC(C)=CCc1c2c(c(O)c3c(=O)c4c(O)ccc(O)c4oc13)C=CC(C)(C)O2 ZINC000014768873 291139905 /nfs/dbraw/zinc/13/99/05/291139905.db2.gz KHYADOQANYCBIQ-UHFFFAOYSA-N 0 0 394.423 4.756 1 5 biogenic,in-vitro GJBFRN CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(cc(O)c5c4C=CC(C)(C)O5)oc23)O1 ZINC000013412018 291140329 /nfs/dbraw/zinc/14/03/29/291140329.db2.gz SVAULSXFOCUPQP-UHFFFAOYSA-N 0 0 392.407 4.726 1 5 biogenic,in-vitro GJBFRN Cn1c2ccccc2c2c3c(c4c5ccccc5n(CC(F)F)c4c21)CNC3=O ZINC000005932661 204157758 /nfs/dbraw/zinc/15/77/58/204157758.db2.gz SEAHSSUYMJWMKY-UHFFFAOYSA-N 0 0 389.405 4.948 1 5 GJBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)nc2ccccc21 ZINC000064426417 205189463 /nfs/dbraw/zinc/18/94/63/205189463.db2.gz XPDBDOFBEVEQQS-UHFFFAOYSA-N 0 0 376.294 4.806 1 5 GJBFRN O=C1CS[C@@H](c2cc3ccccc3nc2Cl)N1c1ccccc1[N+](=O)[O-] ZINC000103194983 205641125 /nfs/dbraw/zinc/64/11/25/205641125.db2.gz KEELBRCNCWEOAL-SFHVURJKSA-N 0 0 385.832 4.575 1 5 GJBFRN CCOC(=O)c1c(C)n(C(=O)c2ccccc2)c(C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000082157888 211163377 /nfs/dbraw/zinc/16/33/77/211163377.db2.gz MVNIYTMIQYQCPO-UHFFFAOYSA-N 0 0 392.411 4.545 1 5 GJBFRN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1cccc(Cl)c1Cl ZINC000066074431 211000494 /nfs/dbraw/zinc/00/04/94/211000494.db2.gz YRCUIVCMRIBNPT-INIZCTEOSA-N 0 0 378.215 4.599 1 5 GJBFRN CC(C)=CCc1c2c(c3oc4c(O)cccc4c(=O)c3c1O)C(C)(C)[C@@H](C)O2 ZINC000013382738 291139887 /nfs/dbraw/zinc/13/98/87/291139887.db2.gz MSWPZQDOORASGL-GFCCVEGCSA-N 0 0 380.440 4.925 1 5 biogenic,in-vitro GJBFRN O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000084654080 205397873 /nfs/dbraw/zinc/39/78/73/205397873.db2.gz HRXLAHOJBWXZSD-UHFFFAOYSA-N 0 0 384.395 4.700 1 5 GJBFRN COc1ccc(C(=O)Nc2ccc3cc4ccc(NC(C)=O)cc4nc3c2)cc1 ZINC000028712672 210532216 /nfs/dbraw/zinc/53/22/16/210532216.db2.gz PVHHQYDVVNFVFI-UHFFFAOYSA-N 0 0 385.423 4.607 1 5 GJBFRN O=C1N[C@H](O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(cccc3Cl)c12 ZINC000006567616 220942939 /nfs/dbraw/zinc/94/29/39/220942939.db2.gz WGAFRSXCWMBYJY-LJQANCHMSA-N 0 0 396.233 4.997 1 5 GJBFRN Cn1ccc2c3ccccc3nc3c(CC[N+](C)(C)[O-])c4ncsc4c1c23 ZINC000238752282 717162573 /nfs/dbraw/zinc/16/25/73/717162573.db2.gz SBIAUCKJWYZOBN-UHFFFAOYSA-N 0 0 376.485 4.606 1 5 GJBFRN CC1(C)C=Cc2c(O)c3c(cc2O1)oc1c(O)c2c(cc1c3=O)C=CC(C)(C)O2 ZINC000014684034 210123855 /nfs/dbraw/zinc/12/38/55/210123855.db2.gz ZMJXZBDITYZMTK-UHFFFAOYSA-N 0 0 392.407 4.726 1 5 biogenic,in-vitro GJBFRN Cc1nc2c3ccccc3oc2c(SCc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 ZINC000036380926 205015033 /nfs/dbraw/zinc/01/50/33/205015033.db2.gz ZYFMJRNZXALQIJ-UHFFFAOYSA-N 0 0 391.412 4.761 3 5 GJBFRN COc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc1OC ZINC000082153505 205389227 /nfs/dbraw/zinc/38/92/27/205389227.db2.gz JBONGJSFPJLWDX-UHFFFAOYSA-N 0 0 378.384 4.531 1 5 GJBFRN CCCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C ZINC000261191436 717179428 /nfs/dbraw/zinc/17/94/28/717179428.db2.gz ZILUEQLFAVLYQS-RZPFDVGOSA-N 0 0 395.503 4.632 1 5 GJBFRN Cc1ncc([N+](=O)[O-])n1CCO[C@@H](c1cccs1)c1ccc(Cl)cc1 ZINC000028469117 204873864 /nfs/dbraw/zinc/87/38/64/204873864.db2.gz XFJFPNWGBBABIW-QGZVFWFLSA-N 0 0 377.853 4.621 1 5 GJBFRN Cc1nnc(-c2ccc3ccccc3c2)c2cn(-c3cccc([N+](=O)[O-])c3)nc21 ZINC000045321949 205095998 /nfs/dbraw/zinc/09/59/98/205095998.db2.gz CRGMXPIVQGXHTR-UHFFFAOYSA-N 0 0 381.395 4.852 1 5 GJBFRN CNC(=O)c1cccc2c3cnccc3c(Nc3cccc(OC)c3Cl)nc12 ZINC000073158882 211124435 /nfs/dbraw/zinc/12/44/35/211124435.db2.gz IUFOLPOPTPIBRL-UHFFFAOYSA-N 0 0 392.846 4.548 1 5 GJBFRN O=c1cc(Cc2c3ccccc3nc3ccccc32)c2ccc([N+](=O)[O-])cc2o1 ZINC000064528209 222071897 /nfs/dbraw/zinc/07/18/97/222071897.db2.gz MSNWDAWRRSWRHO-UHFFFAOYSA-N 0 0 382.375 4.993 1 5 GJBFRN O=[N+]([O-])c1c(Cl)c(Cl)[nH]c1[C@H]1OCOc2c(Cl)cc(Cl)cc21 ZINC000005809700 560203222 /nfs/dbraw/zinc/20/32/22/560203222.db2.gz CUPRKSFMHRXAFA-NSHDSACASA-N 0 0 384.002 4.992 1 5 in-vitro GJBFRN CCCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@+](C)([O-])[C@@H]1N2C ZINC000261191435 717179488 /nfs/dbraw/zinc/17/94/88/717179488.db2.gz ZILUEQLFAVLYQS-KJOQGJGQSA-N 0 0 395.503 4.632 1 5 GJBFRN CC(C)=CCc1c(O)c2c(O)c3cccc(O)c3n(C)c-2c(CC=C(C)C)c1=O ZINC000014780661 291139976 /nfs/dbraw/zinc/13/99/76/291139976.db2.gz ISJBDHUGVDBULE-UHFFFAOYSA-N 0 0 393.483 4.826 1 5 biogenic,in-vitro GJBFRN CCCCCSc1nc(C)c(C(=O)OCC)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000029326223 204889340 /nfs/dbraw/zinc/88/93/40/204889340.db2.gz PUSHWNIBGWRQCT-UHFFFAOYSA-N 0 0 389.477 4.819 1 5 GJBFRN COc1cc2sc3cc(NCc4ccc(C)o4)ccc3c(=O)c2cc1OC ZINC000102832541 211417303 /nfs/dbraw/zinc/41/73/03/211417303.db2.gz GNNKLEDARYCTMA-UHFFFAOYSA-N 0 0 381.453 4.945 3 5 GJBFRN CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(Cl)cc21 ZINC000043014178 210804949 /nfs/dbraw/zinc/80/49/49/210804949.db2.gz JMXVAMSPXYZCID-UHFFFAOYSA-N 0 0 387.754 4.530 1 5 GJBFRN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 ZINC000040873639 210796776 /nfs/dbraw/zinc/79/67/76/210796776.db2.gz DABZDJSBKDSASC-UHFFFAOYSA-N 0 0 391.358 4.723 1 5 GJBFRN COC(=O)[C@@H](c1ccc(OC)c(OC)c1)c1c2ccccc2nc2ccccc21 ZINC000026820001 207318964 /nfs/dbraw/zinc/31/89/64/207318964.db2.gz WBBHMOSIDJLELA-QFIPXVFZSA-N 0 0 387.435 4.710 1 5 GJBFRN O=C([O-])CCCCCC[C@@H]1CCC[C@@H]1[NH2+]CCCc1ccc([N+](=O)[O-])cc1 ZINC000027999754 207333452 /nfs/dbraw/zinc/33/34/52/207333452.db2.gz WKSMDQKHMKWDGQ-QUCCMNQESA-N 0 0 376.497 4.711 1 5 GJBFRN COc1ccc(C[C@@H](Nc2nc3cc([N+](=O)[O-])ccc3o2)c2ccccn2)cc1 ZINC000028001442 207333662 /nfs/dbraw/zinc/33/36/62/207333662.db2.gz MMOMWDGIWWFNAX-GOSISDBHSA-N 0 0 390.399 4.536 1 5 GJBFRN COc1cccc2sc3ccc(NCc4ccc5c(c4)OCO5)cc3c(=O)c12 ZINC000015933831 221352131 /nfs/dbraw/zinc/35/21/31/221352131.db2.gz QJXVXKPKKNQFAT-UHFFFAOYSA-N 0 0 391.448 4.764 3 5 GJBFRN CCC(=O)c1ccc(Nc2c3c(C)nn(C)c3nc3c2cccc3[N+](=O)[O-])cc1 ZINC000029037867 207353407 /nfs/dbraw/zinc/35/34/07/207353407.db2.gz HIHCQZLUBPTDQK-UHFFFAOYSA-N 0 0 389.415 4.674 1 5 GJBFRN Fc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1cn(-c2ccccc2)nn1 ZINC000098083161 208366565 /nfs/dbraw/zinc/36/65/65/208366565.db2.gz XDKDKWCIMKPUSY-UHFFFAOYSA-N 0 0 394.413 4.506 1 5 GJBFRN Cc1ccc(F)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000015936810 221352298 /nfs/dbraw/zinc/35/22/98/221352298.db2.gz MOTSHSCQMRKPHS-UHFFFAOYSA-N 0 0 390.371 4.556 3 5 GJBFRN COc1cccc2sc3cc(NCc4ccc5c(c4)OCO5)ccc3c(=O)c12 ZINC000100562878 222460025 /nfs/dbraw/zinc/46/00/25/222460025.db2.gz UMIUFTMTIDFOLP-UHFFFAOYSA-N 0 0 391.448 4.764 3 5 GJBFRN CC(C)=CCc1c(O)c2c(=O)c3cccc(O)c3oc2c2c1OC(C)(C)CC2 ZINC000014610234 207025038 /nfs/dbraw/zinc/02/50/38/207025038.db2.gz KNIWDQZUTDLRKZ-UHFFFAOYSA-N 0 0 380.440 4.970 1 5 biogenic,in-vitro GJBFRN O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1CC[C@H]3O1 ZINC000063291224 222067887 /nfs/dbraw/zinc/06/78/87/222067887.db2.gz UUGQYFCRDPAFOP-ZWKOTPCHSA-N 0 0 379.419 4.967 1 5 GJBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@+]2([O-])CCC[C@@H]2C1 ZINC000255237809 717171756 /nfs/dbraw/zinc/17/17/56/717171756.db2.gz MUSNTDDWXDJEFG-JBEBIEQOSA-N 0 0 379.456 4.552 1 5 GJBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@@+]2([O-])CCC[C@@H]2C1 ZINC000257487641 717178282 /nfs/dbraw/zinc/17/82/82/717178282.db2.gz MUSNTDDWXDJEFG-SHACYNPGSA-N 0 0 379.456 4.552 1 5 GJBFRN COc1ccc2c(c1)N=C1CS[C@H](c3c(Cl)cccc3[N+](=O)[O-])N1C2 ZINC000001865078 206393247 /nfs/dbraw/zinc/39/32/47/206393247.db2.gz NETABVDJINAVFY-QGZVFWFLSA-N 0 0 375.837 4.548 1 5 GJBFRN Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc32)c(Cl)c1 ZINC000073160841 208032803 /nfs/dbraw/zinc/03/28/03/208032803.db2.gz RRCCIDQPUXDUMY-UHFFFAOYSA-N 0 0 388.818 4.671 1 5 GJBFRN COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccccc4)c3oc2c1OC ZINC000096935356 208331028 /nfs/dbraw/zinc/33/10/28/208331028.db2.gz ICZOJAIVELMTCG-UHFFFAOYSA-N 0 0 392.407 4.648 1 5 GJBFRN COc1ccc2c(c1)O[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)C2=O ZINC000049803025 222002171 /nfs/dbraw/zinc/00/21/71/222002171.db2.gz PEDGTJVKEYCMHP-UNMCSNQZSA-N 0 0 375.380 4.704 1 5 GJBFRN CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@+](C)([O-])[C@@H]1N2C ZINC000253651316 717166681 /nfs/dbraw/zinc/16/66/81/717166681.db2.gz QHRLNUUKYIOMLK-KJOQGJGQSA-N 0 0 395.503 4.803 1 5 GJBFRN COC(=O)[C@H](c1ccc(OC)c(OC)c1)c1c2ccccc2nc2ccccc21 ZINC000026820006 207319632 /nfs/dbraw/zinc/31/96/32/207319632.db2.gz WBBHMOSIDJLELA-JOCHJYFZSA-N 0 0 387.435 4.710 1 5 GJBFRN NC1=NC(=O)c2c3c4ccccc4n4c3c3c(c5ccccc5n3[C@H]3CC[C@@H]4O3)c21 ZINC000029327300 207360973 /nfs/dbraw/zinc/36/09/73/207360973.db2.gz SJUBTBKHEUROTP-CVEARBPZSA-N 0 0 392.418 4.583 1 5 GJBFRN O=C1N[C@@H](O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(cccc3Cl)c12 ZINC000006567617 220943256 /nfs/dbraw/zinc/94/32/56/220943256.db2.gz WGAFRSXCWMBYJY-IBGZPJMESA-N 0 0 396.233 4.997 1 5 GJBFRN Cc1ccc([C@@H]2N(C)c3ccccc3C(=O)N2c2ccccc2[N+](=O)[O-])s1 ZINC000095585314 136182365 /nfs/dbraw/zinc/18/23/65/136182365.db2.gz LPWUOVPVOXZHPP-LJQANCHMSA-N 0 0 379.441 4.760 1 5 GJBFRN CCOC(=O)c1c(N)c([N+](=O)[O-])c(-c2cccs2)cc1-c1ccc(OC)cc1 ZINC000096931786 222431465 /nfs/dbraw/zinc/43/14/65/222431465.db2.gz XUMJZIFOZGENCO-UHFFFAOYSA-N 0 0 398.440 4.758 1 5 GJBFRN O=C1NC(=O)c2c1c1c3ccc(Cl)cc3[nH]c1c1c2c2cccc3c2n1CCC3 ZINC000014945580 207033035 /nfs/dbraw/zinc/03/30/35/207033035.db2.gz DPYREHVOBHTMGC-UHFFFAOYSA-N 0 0 399.837 4.912 1 5 GJBFRN O=[N+]([O-])c1cccc([C@H]2N3CCCC[C@@H]3[C@@H]3c4[nH]c5ccccc5c4CCN32)c1 ZINC000019318911 207114905 /nfs/dbraw/zinc/11/49/05/207114905.db2.gz IFTOJBGVZHGMAL-MZYLBHOOSA-N 0 0 388.471 4.542 1 5 GJBFRN CC(C)(C)C(=O)Oc1cc2c(s1)CC[N@+]([O-])(Cc1ccccc1Cl)C2 ZINC000257838187 717178589 /nfs/dbraw/zinc/17/85/89/717178589.db2.gz JWKGWMSSNIFDDO-NRFANRHFSA-N 0 0 379.909 4.924 1 5 investigational GJBFRN CC1(C)C=Cc2c(O)c3c(cc2O1)oc1c(cc(O)c2c1C=CC(C)(C)O2)c3=O ZINC000014686337 291140279 /nfs/dbraw/zinc/14/02/79/291140279.db2.gz KDOCRANJCODQMR-UHFFFAOYSA-N 0 0 392.407 4.726 1 5 biogenic,in-vitro GJBFRN CC(C)=CCc1c(O)c2c(=O)c3cccc(O)c3n(C)c2c2c1OC(C)(C)C=C2 ZINC000014697187 212117815 /nfs/dbraw/zinc/11/78/15/212117815.db2.gz JLDLLLFQYFAMHX-UHFFFAOYSA-N 0 0 391.467 4.796 1 5 GJBFRN COc1c(Cl)cc(Cl)cc1[C@H](O)c1[nH]c(Cl)c(Cl)c1[N+](=O)[O-] ZINC000014684498 212117441 /nfs/dbraw/zinc/11/74/41/212117441.db2.gz VVULWSWLJUXPTK-JTQLQIEISA-N 0 0 386.018 4.627 1 5 in-vitro GJBFRN CC(C)=CCc1ccc(O)c2oc3cc4c(c(O)c3c(=O)c12)CCC(C)(C)O4 ZINC000014613748 207025189 /nfs/dbraw/zinc/02/51/89/207025189.db2.gz ZNUHDTCPGJNVHM-UHFFFAOYSA-N 0 0 380.440 4.970 1 5 biogenic,in-vitro GJBFRN Fc1ccc(-n2cc(Cn3c4ccccc4c4nc5ccccc5nc43)nn2)cc1 ZINC000098084910 208366770 /nfs/dbraw/zinc/36/67/70/208366770.db2.gz GGRRQQQJCVRIFD-UHFFFAOYSA-N 0 0 394.413 4.506 1 5 GJBFRN COc1cc(O)c(Cc2ccc(O)cc2)c2ccc3c(ccc(O)c3OC)c12 ZINC000028361177 221676170 /nfs/dbraw/zinc/67/61/70/221676170.db2.gz FTRCSQQUXKTUOD-UHFFFAOYSA-N 0 0 376.408 4.718 1 5 biogenic,in-vitro GJBFRN Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2Cl)c([N+](=O)[O-])n1 ZINC000066148055 222139595 /nfs/dbraw/zinc/13/95/95/222139595.db2.gz CLAHWMCGEBXKHS-UHFFFAOYSA-N 0 0 377.611 4.716 3 5 GJBFRN O=C1CS[C@H](c2cc3ccccc3nc2Cl)N1c1ccccc1[N+](=O)[O-] ZINC000103194979 222492038 /nfs/dbraw/zinc/49/20/38/222492038.db2.gz KEELBRCNCWEOAL-GOSISDBHSA-N 0 0 385.832 4.575 1 5 GJBFRN O=C([O-])CCCCCC[C@H]1CCC[C@H]1[NH2+]CCCOc1ccc([N+](=O)[O-])cc1 ZINC000028003467 207333437 /nfs/dbraw/zinc/33/34/37/207333437.db2.gz NLNYYUVVZKHHCF-FXAWDEMLSA-N 0 0 392.496 4.547 1 5 GJBFRN Cc1ncc([N+](=O)[O-])n1CCO[C@H](c1cccs1)c1ccc(Cl)cc1 ZINC000028469116 207341779 /nfs/dbraw/zinc/34/17/79/207341779.db2.gz XFJFPNWGBBABIW-KRWDZBQOSA-N 0 0 377.853 4.621 1 5 GJBFRN O=[N+]([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)c(C(F)(F)F)c1 ZINC000066105139 207878406 /nfs/dbraw/zinc/87/84/06/207878406.db2.gz YGFKVGVDCVYWMR-UHFFFAOYSA-N 0 0 385.773 4.594 1 5 GJBFRN CC[C@H]1CC=C[C@H]2[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000013830258 207000503 /nfs/dbraw/zinc/00/05/03/207000503.db2.gz OEBGFETZQKYEAP-GUGJDKNPSA-N 0 0 376.456 4.897 1 5 GJBFRN CCCCCNc1oc2c(c1Nc1cccc([N+](=O)[O-])c1)c(CO)cnc2C ZINC000095571684 208233906 /nfs/dbraw/zinc/23/39/06/208233906.db2.gz PEWKBGWLJDXYGN-UHFFFAOYSA-N 0 0 384.436 4.882 1 5 GJBFRN CC1(C)Oc2c(c3nccnc3c3ccccc23)[C@@H]1n1cc(-c2ccccc2)nn1 ZINC000096937843 208330725 /nfs/dbraw/zinc/33/07/25/208330725.db2.gz PTIRYWCTCKOJNP-QHCPKHFHSA-N 0 0 393.450 4.802 1 5 GJBFRN COc1cccc(-c2nc3ccc([N+](=O)[O-])cc3nc2-c2cccc(OC)c2)c1 ZINC000071295476 222179959 /nfs/dbraw/zinc/17/99/59/222179959.db2.gz LWBFXTOCHYGBNB-UHFFFAOYSA-N 0 0 387.395 4.889 1 5 GJBFRN Cc1cccc(C)c1Nc1c(-c2ccc(O)cc2O)nc2ccc([N+](=O)[O-])cn21 ZINC000072123308 222208578 /nfs/dbraw/zinc/20/85/78/222208578.db2.gz GHTFRLHOFPAVIJ-UHFFFAOYSA-N 0 0 390.399 4.681 1 5 GJBFRN CC(=O)c1c(O)c2cc(Cl)cc([N+](=O)[O-])c2nc1Nc1ccc(F)cc1 ZINC000084614674 222317755 /nfs/dbraw/zinc/31/77/55/222317755.db2.gz FQCHKWCUQOMVKL-UHFFFAOYSA-N 0 0 375.743 4.587 1 5 GJBFRN Cc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3ccccc3cc2c1=O ZINC000084709330 222321235 /nfs/dbraw/zinc/32/12/35/222321235.db2.gz GOPJLLOVDXCFKA-OUKQBFOZSA-N 0 0 394.434 4.709 1 5 GJBFRN CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C ZINC000253651317 717166725 /nfs/dbraw/zinc/16/67/25/717166725.db2.gz QHRLNUUKYIOMLK-RZPFDVGOSA-N 0 0 395.503 4.803 1 5 GJBFRN CC1(C)C=Cc2c(cc(O)c3c(=O)c4cc5c(c(O)c4oc23)OC(C)(C)C=C5)O1 ZINC000014686335 291140326 /nfs/dbraw/zinc/14/03/26/291140326.db2.gz GSAPUFLPLOSGII-UHFFFAOYSA-N 0 0 392.407 4.726 1 5 biogenic,in-vitro GJBFRN CCCCCNc1c(=O)nc2c3cccc4c3c(ccc4N3CCSCC3)c1-2 ZINC000095596816 136182440 /nfs/dbraw/zinc/18/24/40/136182440.db2.gz OBOMQVHVCNBULB-UHFFFAOYSA-N 0 0 391.540 4.884 1 5 GJBFRN O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000028975864 221686816 /nfs/dbraw/zinc/68/68/16/221686816.db2.gz YEGHZGNCUKGRIS-UHFFFAOYSA-N 0 0 379.155 4.776 1 5 GJBFRN COc1ccc2c(c1)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)C2=O ZINC000049803098 222001967 /nfs/dbraw/zinc/00/19/67/222001967.db2.gz YNIYQKMSQKDKEV-UNMCSNQZSA-N 0 0 375.380 4.704 1 5 GJBFRN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccccc1 ZINC000073389828 222271479 /nfs/dbraw/zinc/27/14/79/222271479.db2.gz IGRRXZZSQGSYFW-UHFFFAOYSA-N 0 0 391.412 4.595 1 5 GJBFRN Cc1cc(F)ccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000015936230 207067219 /nfs/dbraw/zinc/06/72/19/207067219.db2.gz PBJYPEOJUPVQDX-UHFFFAOYSA-N 0 0 390.371 4.556 3 5 GJBFRN Cc1ncc([N+](=O)[O-])n1CCO[C@@H](c1ccc(Cl)s1)c1ccccc1 ZINC000028466306 207342541 /nfs/dbraw/zinc/34/25/41/207342541.db2.gz PSACVIHUZZPVQL-QGZVFWFLSA-N 0 0 377.853 4.621 1 5 GJBFRN O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)C1CCC1 ZINC000013660919 221279353 /nfs/dbraw/zinc/27/93/53/221279353.db2.gz GYCNAFKKZSIOFO-UHFFFAOYSA-N 0 0 394.412 4.751 3 5 GJBFRN CSc1nc2c(cnc3sc4c(ncn(-c5ccc(C)cc5)c4=O)c23)s1 ZINC000028827149 221683788 /nfs/dbraw/zinc/68/37/88/221683788.db2.gz MIHOPTCNVPPWSH-UHFFFAOYSA-N 0 0 396.522 4.635 1 5 GJBFRN Cc1cc(NC(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccccc2n1 ZINC000066122727 222137995 /nfs/dbraw/zinc/13/79/95/222137995.db2.gz MPIXFKUKAYSXFQ-UHFFFAOYSA-N 0 0 390.321 4.536 1 5 GJBFRN COc1c(Cl)cc(Cl)cc1[C@@H](O)c1[nH]c(Cl)c(Cl)c1[N+](=O)[O-] ZINC000014684497 560224369 /nfs/dbraw/zinc/22/43/69/560224369.db2.gz VVULWSWLJUXPTK-SNVBAGLBSA-N 0 0 386.018 4.627 1 5 in-vitro GJBFRN CC1(C)C=Cc2c(O)c3c(cc2O1)oc1cc(O)c2c(c1c3=O)C=CC(C)(C)O2 ZINC000014766824 291140353 /nfs/dbraw/zinc/14/03/53/291140353.db2.gz CPBXNYZFGKIZDX-UHFFFAOYSA-N 0 0 392.407 4.726 1 5 biogenic,in-vitro GJBFRN COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[C@H]3CCC[N+]3([O-])C2)cc1 ZINC000014696001 212117796 /nfs/dbraw/zinc/11/77/96/212117796.db2.gz LKJDIDQKBASUHE-QFADGXAASA-N 0 0 381.472 4.504 1 5 GJBFRN CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C ZINC000014948521 207033350 /nfs/dbraw/zinc/03/33/50/207033350.db2.gz QHRLNUUKYIOMLK-OYICLKKBSA-N 0 0 395.503 4.803 1 5 GJBFRN COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21 ZINC000026753048 207320051 /nfs/dbraw/zinc/32/00/51/207320051.db2.gz KXSQTEDQWJHEDB-SFHVURJKSA-N 0 0 385.419 4.616 1 5 GJBFRN O=c1[nH]ccc2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(F)cc3c12 ZINC000064560253 207801563 /nfs/dbraw/zinc/80/15/63/207801563.db2.gz GYPCUVVRSOIEEF-UHFFFAOYSA-N 0 0 375.737 4.891 1 5 GJBFRN COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103232679 208419005 /nfs/dbraw/zinc/41/90/05/208419005.db2.gz KUAUNEPSDUFXSY-FQEVSTJZSA-N 0 0 375.380 4.719 1 5 GJBFRN CC1(C)C=Cc2cc3c(=O)c4c(O)c5c(cc4oc3c(O)c2O1)OC(C)(C)CC5 ZINC000014684035 291140291 /nfs/dbraw/zinc/14/02/91/291140291.db2.gz ITBVNXOQWXMFFG-UHFFFAOYSA-N 0 0 394.423 4.645 1 5 biogenic,in-vitro GJBFRN COc1cc2oc(=O)c3c4ccc(O)cc4oc3c2c(OC)c1CC=C(C)C ZINC000014682349 207026136 /nfs/dbraw/zinc/02/61/36/207026136.db2.gz ACDSUMGMZHXCRO-UHFFFAOYSA-N 0 0 380.396 4.924 1 5 endogenous,in-man GJBFRN CCC[C@H](C)COC(=O)c1cc(C(=O)OC[C@@H](C)CCC)cc([N+](=O)[O-])c1 ZINC000040876726 207613641 /nfs/dbraw/zinc/61/36/41/207613641.db2.gz AAFNISXYCGJZPH-GJZGRUSLSA-N 0 0 379.453 4.781 1 5 GJBFRN C[C@H]1CCCN(c2cc3nc(-c4ccccc4)nn4c5ccccc5c(c34)c2=O)C1 ZINC000095576541 136182233 /nfs/dbraw/zinc/18/22/33/136182233.db2.gz KMPZYVUPUXSUIK-INIZCTEOSA-N 0 0 394.478 4.737 1 5 GJBFRN CC(C)(C)C(=O)Oc1cc2c(s1)CC[N@@+]([O-])(Cc1ccccc1Cl)C2 ZINC000257838199 717178579 /nfs/dbraw/zinc/17/85/79/717178579.db2.gz JWKGWMSSNIFDDO-OAQYLSRUSA-N 0 0 379.909 4.924 1 5 investigational GJBFRN O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(c2ccc(Cl)c(Cl)c2)=N1 ZINC000013744700 221286892 /nfs/dbraw/zinc/28/68/92/221286892.db2.gz FGQBGBIHWBTRKP-UHFFFAOYSA-N 0 0 378.215 4.542 1 5 GJBFRN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cccc(Cl)c1Cl ZINC000066074432 222136467 /nfs/dbraw/zinc/13/64/67/222136467.db2.gz YRCUIVCMRIBNPT-MRXNPFEDSA-N 0 0 378.215 4.599 1 5 GJBFRN O=[N+]([O-])c1c(Cl)c(Cl)[nH]c1[C@@H]1OCOc2c(Cl)cc(Cl)cc21 ZINC000001614362 212100973 /nfs/dbraw/zinc/10/09/73/212100973.db2.gz CUPRKSFMHRXAFA-LLVKDONJSA-N 0 0 384.002 4.992 1 5 in-vitro GJBFRN O=[N+]([O-])c1ccc(N2CCN(c3nc4ccccc4c4ccccc43)CC2)cc1 ZINC000103264634 136191063 /nfs/dbraw/zinc/19/10/63/136191063.db2.gz FIKTZRUOWOLPDY-UHFFFAOYSA-N 0 0 384.439 4.623 1 5 GJBFRN CCNC(=O)c1cccc2c3cnccc3c(Nc3ccccc3Cl)nc12 ZINC000073142130 222267218 /nfs/dbraw/zinc/26/72/18/222267218.db2.gz FOPGQICEKPAAOV-UHFFFAOYSA-N 0 0 376.847 4.930 1 5 GJBFRN C[N+](C)(CCCCCCCCCc1ccccc1)CCCCS(=O)(=O)[O-] ZINC000026576285 717114196 /nfs/dbraw/zinc/11/41/96/717114196.db2.gz MFCJHDHTDIKHEA-UHFFFAOYSA-O 0 0 384.606 4.704 1 5 in-vivo GJBFRN CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)([O-])[C@@H]2N3C)cc1 ZINC000027195333 717114675 /nfs/dbraw/zinc/11/46/75/717114675.db2.gz BUFXKBAJCGWYSI-OYICLKKBSA-N 0 0 395.503 4.803 1 5 GJBFRN CN(C)C(=O)c1cccc2c3cnccc3c(Nc3cccc(Cl)c3)nc12 ZINC000073196005 208034807 /nfs/dbraw/zinc/03/48/07/208034807.db2.gz JKKJNVZWKOURFO-UHFFFAOYSA-N 0 0 376.847 4.882 1 5 GJBFRN COc1ccc(-c2cc3cc(C)c4ccccc4c3oc2=O)c(OC)c1OC ZINC000071296894 222180574 /nfs/dbraw/zinc/18/05/74/222180574.db2.gz PSKBLOBEBVJJOP-UHFFFAOYSA-N 0 0 376.408 4.947 1 5 GJBFRN CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)([O-])[C@@H]2N3C)cc1 ZINC000013475500 717108100 /nfs/dbraw/zinc/10/81/00/717108100.db2.gz QUIZUXGWWQDPKA-OYICLKKBSA-O 0 0 396.511 4.694 1 5 GJBFRN