smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(Cl)cc1-n1nc(-c2ccccc2)cc1-c1ccccc1 ZINC000001644133 209335026 /nfs/dbraw/zinc/33/50/26/209335026.db2.gz YONVRKBDXGZABX-UHFFFAOYSA-N 0 0 375.815 5.768 1 5 GKBFRN COc1oc([C@H]2CC/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)O2)c(C)c(=O)c1C ZINC000005764945 212147316 /nfs/dbraw/zinc/14/73/16/212147316.db2.gz OGUMLESFFBGVOO-VJDLAWOBSA-N 0 0 397.427 5.012 1 5 in-vitro GKBFRN O=[N+]([O-])c1ccc(-c2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)cc1 ZINC000040379657 205062859 /nfs/dbraw/zinc/06/28/59/205062859.db2.gz XWZCVFBBXPVLPX-UHFFFAOYSA-N 0 0 385.659 6.346 1 5 GKBFRN O=[N+]([O-])c1ccc([C@H]2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1 ZINC000040428954 205064968 /nfs/dbraw/zinc/06/49/68/205064968.db2.gz PMHZGFHYSMOEOV-OAQYLSRUSA-N 0 0 376.437 5.658 1 5 GKBFRN Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1cc(Cl)ccc21 ZINC000045254985 205094074 /nfs/dbraw/zinc/09/40/74/205094074.db2.gz VRYRXTPTQGLEIW-UHFFFAOYSA-N 0 0 381.237 6.982 1 5 GKBFRN O=[N+]([O-])c1ccc(C2=N[C@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000084742061 205399358 /nfs/dbraw/zinc/39/93/58/205399358.db2.gz XGEMGTGGGJHVSB-HSZRJFAPSA-N 0 0 380.403 5.677 1 5 GKBFRN CCOC(=O)Oc1cc2ccsc2c2c1c1ccccc1n2C(=O)OCC ZINC000001641950 206388547 /nfs/dbraw/zinc/38/85/47/206388547.db2.gz VERUBFLYWIDDSU-UHFFFAOYSA-N 0 0 383.425 5.549 1 5 GKBFRN O=C1NCc2c3c4ccccc4n4c3c3c(c5ccccc5n3CC/C=C\CC4)c21 ZINC000101274257 211396352 /nfs/dbraw/zinc/39/63/52/211396352.db2.gz OLEJJFVQPXRZGL-UPHRSURJSA-N 0 0 391.474 5.496 1 5 GKBFRN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)Sc2ccccc2N1 ZINC000100962428 211395046 /nfs/dbraw/zinc/39/50/46/211395046.db2.gz JMTDMMSQEWHJDJ-LFVOPCPISA-N 0 0 384.457 5.729 1 5 GKBFRN O=c1oc2ccccc2c2nc(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)c12 ZINC000096932379 211352832 /nfs/dbraw/zinc/35/28/32/211352832.db2.gz SLOVIHRZGLUABB-UHFFFAOYSA-N 0 0 394.386 5.583 1 5 GKBFRN O=[N+]([O-])c1ccc(Cn2c3cc(Cl)c(Cl)cc3nc2C(F)(F)F)cc1 ZINC000073198176 211125728 /nfs/dbraw/zinc/12/57/28/211125728.db2.gz KXIADTKWFXHCID-UHFFFAOYSA-N 0 0 390.148 5.318 1 5 GKBFRN CC(C)=CCc1ccc(O)c2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4 ZINC000014613747 207025562 /nfs/dbraw/zinc/02/55/62/207025562.db2.gz PRFQXBVHCYUCLS-UHFFFAOYSA-N 0 0 378.424 5.050 1 5 biogenic,in-vitro GKBFRN COC(=O)[C@@H](Cc1c2ccccc2cc2ccccc21)c1ccc2c(c1)OCO2 ZINC000026818077 207319422 /nfs/dbraw/zinc/31/94/22/207319422.db2.gz WORMRQGTWISKMH-NRFANRHFSA-N 0 0 384.431 5.221 1 5 GKBFRN CC1(C)CCC[C@]2(C)c3cc(O)c(OCc4cccc([N+](=O)[O-])c4)cc3CC[C@H]12 ZINC000028568388 207344126 /nfs/dbraw/zinc/34/41/26/207344126.db2.gz KQZRFUZNMCITBZ-ISKFKSNPSA-N 0 0 395.499 5.910 1 5 GKBFRN CC1(C)CCC[C@]2(C)c3cc(OCc4cccc([N+](=O)[O-])c4)c(O)cc3CC[C@@H]12 ZINC000028568749 207345195 /nfs/dbraw/zinc/34/51/95/207345195.db2.gz ICLXOAXBVMNYKC-LADGPHEKSA-N 0 0 395.499 5.910 1 5 GKBFRN CC(C)=CCOc1c(C)c(O)c2c(=O)c3ccccc3oc2c1CC=C(C)C ZINC000028650384 207346270 /nfs/dbraw/zinc/34/62/70/207346270.db2.gz NVTVJUZUZHMOHG-UHFFFAOYSA-N 0 0 378.468 5.814 1 5 GKBFRN Cc1cc(C)c(Oc2cc(Nc3ccc([N+](=O)[O-])cc3)nnc2Cl)c(C)c1 ZINC000095601427 208237955 /nfs/dbraw/zinc/23/79/55/208237955.db2.gz USOZRRSAGPGOJI-UHFFFAOYSA-N 0 0 384.823 5.499 1 5 GKBFRN O=c1c2cccc3c(Nc4c(F)cccc4F)ccc(c4nc5ccccc5n41)c32 ZINC000096934436 208328892 /nfs/dbraw/zinc/32/88/92/208328892.db2.gz LHAOXMBFDJUINK-UHFFFAOYSA-N 0 0 397.384 5.614 1 5 GKBFRN Cc1cc(Cl)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(Cl)c1 ZINC000098085452 208368661 /nfs/dbraw/zinc/36/86/61/208368661.db2.gz WWFCTLPSNMTNNZ-UHFFFAOYSA-N 0 0 382.246 5.119 1 5 GKBFRN CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1 ZINC000014858767 221317786 /nfs/dbraw/zinc/31/77/86/221317786.db2.gz LVANTWLBTIEHSX-QHCPKHFHSA-N 0 0 378.424 5.268 1 5 endogenous,in-man GKBFRN CC1(C)CCC[C@]2(C)c3cc(O)c(OCc4cccc([N+](=O)[O-])c4)cc3CC[C@@H]12 ZINC000028568352 221679990 /nfs/dbraw/zinc/67/99/90/221679990.db2.gz KQZRFUZNMCITBZ-LADGPHEKSA-N 0 0 395.499 5.910 1 5 GKBFRN O=Cc1c[nH]c2c1ccc1c3cc(-c4ccc(C(F)(F)F)cc4)ccc3[nH]c12 ZINC000045320306 221961806 /nfs/dbraw/zinc/96/18/06/221961806.db2.gz IZQKBAGNFYIDNH-UHFFFAOYSA-N 0 0 378.353 6.301 1 5 GKBFRN FC(F)(F)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccccc2)n1 ZINC000066111571 222137348 /nfs/dbraw/zinc/13/73/48/222137348.db2.gz AOUMKHBSYBYIKE-UHFFFAOYSA-N 0 0 388.392 6.865 1 5 GKBFRN CC1=Nc2ccc(Cl)cc2N(Sc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000084597103 222317492 /nfs/dbraw/zinc/31/74/92/222317492.db2.gz HKQQOXUZEXHVLI-UHFFFAOYSA-N 0 0 395.871 6.548 1 5 GKBFRN O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1 ZINC000049853592 581101332 /nfs/dbraw/zinc/10/13/32/581101332.db2.gz WHDYNTOHHUJBCQ-FQEVSTJZSA-N 0 0 386.879 5.882 1 5 GKBFRN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCC=C1CCCCCCCCC1 ZINC000029134165 717116304 /nfs/dbraw/zinc/11/63/04/717116304.db2.gz KPRGVVATJNBTQX-UHFFFAOYSA-O 0 0 390.525 5.447 1 5 GKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCC1CCCCCCCCC1 ZINC000029134132 717116372 /nfs/dbraw/zinc/11/63/72/717116372.db2.gz DLDDVCKMVXRXCZ-UHFFFAOYSA-O 0 0 392.541 5.527 1 5 GKBFRN Cc1nc(-c2ccccc2)sc1[C@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000013660319 210076111 /nfs/dbraw/zinc/07/61/11/210076111.db2.gz ITTHWBQJEFCXIC-FQEVSTJZSA-N 0 0 379.441 5.067 3 5 GKBFRN O=[N+]([O-])c1ccc([C@@H](c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1 ZINC000005974406 204159979 /nfs/dbraw/zinc/15/99/79/204159979.db2.gz SDMAYONUBXMJRC-FQEVSTJZSA-N 0 0 378.819 5.078 1 5 GKBFRN O=C(CCCn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(Cl)c1 ZINC000006720366 204194852 /nfs/dbraw/zinc/19/48/52/204194852.db2.gz OTLREVDELLDVEY-UHFFFAOYSA-N 0 0 390.870 5.227 1 5 GKBFRN O=C(Nc1ccc2cc3ccc(NC(=O)c4ccco4)cc3nc2c1)c1ccco1 ZINC000043120390 205081634 /nfs/dbraw/zinc/08/16/34/205081634.db2.gz BUOVARXQDUZYOP-UHFFFAOYSA-N 0 0 397.390 5.079 1 5 GKBFRN CC(C)=Cc1nc2ccc([N+](=O)[O-])cc2c(Nc2cccc(C(F)(F)F)c2)n1 ZINC000045299963 205094634 /nfs/dbraw/zinc/09/46/34/205094634.db2.gz VWAXVTKDBYRGCS-UHFFFAOYSA-N 0 0 388.349 5.724 1 5 GKBFRN CCOc1ccc2c(c1)O[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)C2=O ZINC000049803049 205129421 /nfs/dbraw/zinc/12/94/21/205129421.db2.gz QZMUBRYEMQHARZ-GMAHTHKFSA-N 0 0 389.407 5.094 1 5 GKBFRN CCOc1ccc2c(c1)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)C2=O ZINC000049808551 205129925 /nfs/dbraw/zinc/12/99/25/205129925.db2.gz CTVDYDWTTXKQRB-JTHBVZDNSA-N 0 0 389.407 5.094 1 5 GKBFRN O=[N+]([O-])c1ccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccccc32)cc1 ZINC000072179202 205316867 /nfs/dbraw/zinc/31/68/67/205316867.db2.gz QAFAZRBCOPDQJG-UHFFFAOYSA-N 0 0 384.606 5.157 1 5 GKBFRN CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c3oc4cccc(O)c4c(=O)c23)O1 ZINC000015258143 206262162 /nfs/dbraw/zinc/26/21/62/206262162.db2.gz DZEKDJJYJJYEFB-HSZRJFAPSA-N 0 0 378.424 5.268 1 5 GKBFRN O=[N+]([O-])c1ccc(C2=N[C@@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000084742062 211174758 /nfs/dbraw/zinc/17/47/58/211174758.db2.gz XGEMGTGGGJHVSB-QHCPKHFHSA-N 0 0 380.403 5.677 1 5 GKBFRN Cc1[nH]c2ccccc2c1[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000084690078 211174257 /nfs/dbraw/zinc/17/42/57/211174257.db2.gz ACNLXCIXYZWHOW-JOCHJYFZSA-N 0 0 391.858 6.239 1 5 GKBFRN COc1cc2sc3ccc(-c4ccc5[nH]ccc5c4)cc3c(=O)c2cc1OC ZINC000012477472 206902925 /nfs/dbraw/zinc/90/29/25/206902925.db2.gz WJKGGTOGXZWIER-UHFFFAOYSA-N 0 0 387.460 5.580 3 5 GKBFRN CCCCCCN(N=O)c1ccc([N+](=O)[O-])c(N(CCCCCC)N=O)c1 ZINC000095601389 208238186 /nfs/dbraw/zinc/23/81/86/208238186.db2.gz SMYUVWWWNAQKEE-UHFFFAOYSA-N 0 0 379.461 5.731 1 5 GKBFRN COc1cc2cnc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)c2cc1OC ZINC000036388899 221857615 /nfs/dbraw/zinc/85/76/15/221857615.db2.gz YFMSPGKRAHSODP-UHFFFAOYSA-N 0 0 386.407 5.494 3 5 GKBFRN O=c1c2ccccc2n(Cc2ccccc2)c2ccc(Cc3ccccc3)c(O)c12 ZINC000064560293 222073872 /nfs/dbraw/zinc/07/38/72/222073872.db2.gz GKEKOHHEAVFVSX-UHFFFAOYSA-N 0 0 391.470 5.499 1 5 GKBFRN O=[N+]([O-])c1cc2c(cc(-c3ccccc3)n2Cc2ccc(Cl)cc2)c(O)c1 ZINC000072113561 222207649 /nfs/dbraw/zinc/20/76/49/222207649.db2.gz ONMLWUPTHSNGMA-UHFFFAOYSA-N 0 0 378.815 5.624 1 5 GKBFRN CCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085590019 222322676 /nfs/dbraw/zinc/32/26/76/222322676.db2.gz AHZCIODFJPNPKS-XBDLETADSA-O 0 0 396.592 5.460 1 5 endogenous,in-man GKBFRN c1ccc2c(c1)cc1ccccc1c2-c1nc2cnccn2c1NC1CCCCC1 ZINC000095561231 222354825 /nfs/dbraw/zinc/35/48/25/222354825.db2.gz WZVUSUJVDVGRDS-UHFFFAOYSA-N 0 0 392.506 6.447 1 5 GKBFRN O=[N+]([O-])c1ccc([C@H]2CC(c3cccc4ccccc43)=NN2c2ccccc2)cc1 ZINC000103215846 222492738 /nfs/dbraw/zinc/49/27/38/222492738.db2.gz GQOYZBOWSIVZQA-RUZDIDTESA-N 0 0 393.446 6.104 1 5 GKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(/C)CCCO ZINC000014594131 571715140 /nfs/dbraw/zinc/71/51/40/571715140.db2.gz IXMBIKPYQQTHKK-DSCCSKJLSA-N 0 0 396.615 6.764 1 5 endogenous,in-man GKBFRN CC(C)=CCc1ccc(O)c2oc3c4c(cc(O)c3c(=O)c12)OC(C)(C)C=C4 ZINC000013412011 291145373 /nfs/dbraw/zinc/14/53/73/291145373.db2.gz FKYXDRMARIULEK-UHFFFAOYSA-N 0 0 378.424 5.050 1 5 biogenic,in-vitro GKBFRN COc1ccc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 ZINC000005567794 204139991 /nfs/dbraw/zinc/13/99/91/204139991.db2.gz PLKQPRRVFTZBAE-UHFFFAOYSA-N 0 0 392.451 5.353 1 5 endogenous,in-man GKBFRN O=c1c2ccccc2oc2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc21 ZINC000064491732 205190125 /nfs/dbraw/zinc/19/01/25/205190125.db2.gz UAZPKVGRYLIMBQ-UHFFFAOYSA-N 0 0 380.399 5.691 1 5 GKBFRN O=[N+]([O-])c1ccccc1Oc1nc(C(Cl)(Cl)Cl)nc2ccccc21 ZINC000072179299 205317042 /nfs/dbraw/zinc/31/70/42/205317042.db2.gz FVTRLZGECLWNER-UHFFFAOYSA-N 0 0 384.606 5.157 1 5 GKBFRN CC1(C)C=Cc2c3oc([N+](=O)[O-])cc3c3oc(=O)cc(-c4ccccc4)c3c2O1 ZINC000169342976 211635722 /nfs/dbraw/zinc/63/57/22/211635722.db2.gz URWNYWPTULEJEL-UHFFFAOYSA-N 0 0 389.363 5.299 1 5 GKBFRN Cc1cc(=O)oc2cc(Oc3cc(Cl)nc4c5ccccc5ccc34)ccc12 ZINC000098084001 211380742 /nfs/dbraw/zinc/38/07/42/211380742.db2.gz ZXUCJCWXNGHLTG-UHFFFAOYSA-N 0 0 387.822 6.249 1 5 GKBFRN Nc1ccc(Sc2ccc3c4nc5ccccc5n4c(=O)c4cccc2c34)cc1 ZINC000096934432 211353478 /nfs/dbraw/zinc/35/34/78/211353478.db2.gz JWZBJFTVSGFWQH-UHFFFAOYSA-N 0 0 393.471 5.325 1 5 GKBFRN CCOc1cc2c(cc1Cl)nc(-c1cccc([N+](=O)[O-])c1)n2C1CCCC1 ZINC000040408051 210787523 /nfs/dbraw/zinc/78/75/23/210787523.db2.gz RHWALEZTJQLJAB-UHFFFAOYSA-N 0 0 385.851 5.779 1 5 GKBFRN O=c1[nH]ccc2c3nc(-c4ccccc4C(F)(F)F)[nH]c3c3ccc(F)cc3c12 ZINC000029135902 207358163 /nfs/dbraw/zinc/35/81/63/207358163.db2.gz MAMAXAVBDDWYKF-UHFFFAOYSA-N 0 0 397.331 5.383 1 5 GKBFRN O=c1[nH]ccc2c3nc(-c4c(Cl)cccc4Cl)[nH]c3c3ccc(F)cc3c12 ZINC000029135904 207358558 /nfs/dbraw/zinc/35/85/58/207358558.db2.gz FYEWWZOKNWKHAV-UHFFFAOYSA-N 0 0 398.224 5.671 1 5 GKBFRN O=C(NC1CC1)c1cccc2c3cnccc3c(Nc3cccc(Cl)c3)nc12 ZINC000073196006 208034679 /nfs/dbraw/zinc/03/46/79/208034679.db2.gz AKTIZWAVQKASGW-UHFFFAOYSA-N 0 0 388.858 5.072 1 5 GKBFRN COc1ccc(S(=O)(=O)Oc2c3ccccc3c(Cl)c3ccccc32)cc1 ZINC000028826803 210534130 /nfs/dbraw/zinc/53/41/30/210534130.db2.gz BNLYIBCPXAKZPE-UHFFFAOYSA-N 0 0 398.867 5.423 1 5 GKBFRN O=C1CCCN1c1cc(-c2cc3ccccc3c3ccccc32)nc2ccccc21 ZINC000095577230 208233876 /nfs/dbraw/zinc/23/38/76/208233876.db2.gz SNNHEOAJZXIKCG-UHFFFAOYSA-N 0 0 388.470 6.335 1 5 GKBFRN O=c1oc2ccc3ccccc3c2cc1-c1ccc2c(=O)oc3ccccc3c2n1 ZINC000103197451 208419649 /nfs/dbraw/zinc/41/96/49/208419649.db2.gz PRXGWOLMEUCZTQ-UHFFFAOYSA-N 0 0 391.382 5.268 1 5 GKBFRN O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3Cl)=Nc3ccccc3S2)cc1 ZINC000006513849 220938713 /nfs/dbraw/zinc/93/87/13/220938713.db2.gz BCKSPFQRKXHRMW-OAQYLSRUSA-N 0 0 394.883 6.606 1 5 GKBFRN CC(=O)Nc1ccc2cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3nc2c1 ZINC000028712670 221682463 /nfs/dbraw/zinc/68/24/63/221682463.db2.gz AYUVPHQTSWCBOX-UHFFFAOYSA-N 0 0 389.842 5.252 1 5 GKBFRN CC(C)(C)c1cc(C(=O)n2ccc3cc([N+](=O)[O-])ccc32)cc(C(C)(C)C)c1 ZINC000040566200 221925899 /nfs/dbraw/zinc/92/58/99/221925899.db2.gz NHXFKHVPVHSMSA-UHFFFAOYSA-N 0 0 378.472 5.833 1 5 GKBFRN CCOC(=O)c1c(C)n(CCc2ccccc2)c(C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000082157887 222311446 /nfs/dbraw/zinc/31/14/46/222311446.db2.gz YISCUJVWOCQXGL-UHFFFAOYSA-N 0 0 392.455 5.100 1 5 GKBFRN CCC[C@H](C)Nc1c(-c2c3ccccc3cc3ccccc32)nc2ccccn21 ZINC000095560093 222354042 /nfs/dbraw/zinc/35/40/42/222354042.db2.gz GHTJAVZFEZREIC-SFHVURJKSA-N 0 0 379.507 6.908 1 5 GKBFRN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)Sc2ccccc2N1 ZINC000100962434 222465154 /nfs/dbraw/zinc/46/51/54/222465154.db2.gz JMTDMMSQEWHJDJ-WOOAAIBNSA-N 0 0 384.457 5.729 1 5 GKBFRN CC(C)=CCc1c(O)ccc2oc3cc4c(c(O)c3c(=O)c21)C=CC(C)(C)O4 ZINC000013382494 571700202 /nfs/dbraw/zinc/70/02/02/571700202.db2.gz SDKLJUCURHMDBQ-UHFFFAOYSA-N 0 0 378.424 5.050 1 5 endogenous,in-man GKBFRN C[N+](C)(CCCCCCCCCCc1ccccc1)CCCCS(=O)(=O)[O-] ZINC000026575896 717114239 /nfs/dbraw/zinc/11/42/39/717114239.db2.gz GBFORSRJHVMFNX-UHFFFAOYSA-O 0 0 398.633 5.094 1 5 in-vivo GKBFRN COc1cc2cnc3c(ccc4cc(OC(C)C)c(OC)cc43)c2cc1OC ZINC000013214676 210055205 /nfs/dbraw/zinc/05/52/05/210055205.db2.gz LYAZTRXRYGYSKZ-UHFFFAOYSA-N 0 0 377.440 5.354 1 5 GKBFRN CC(C)=CCc1c2c(c(O)c3c(=O)c4cc(O)ccc4oc13)C=CC(C)(C)O2 ZINC000014768882 291144912 /nfs/dbraw/zinc/14/49/12/291144912.db2.gz BFPCRQCNDMJVOT-UHFFFAOYSA-N 0 0 378.424 5.050 1 5 biogenic,in-vitro GKBFRN COc1cc(OC)c2ssc3c(OC)cc(OC)c4ssc1c2-c43 ZINC000001628594 209334162 /nfs/dbraw/zinc/33/41/62/209334162.db2.gz GAXPEBJJRKJTNF-UHFFFAOYSA-N 0 0 398.552 5.940 1 5 GKBFRN CC(C)=CCc1c(O)c2c(=O)c3ccccc3n(C)c2c2c1OC(C)(C)C=C2 ZINC000014697186 203794260 /nfs/dbraw/zinc/79/42/60/203794260.db2.gz OPRNQHJZMXYHPD-UHFFFAOYSA-N 0 0 375.468 5.090 1 5 GKBFRN CCC(CC)Nc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCCC21CCCCC1 ZINC000038896082 205040361 /nfs/dbraw/zinc/04/03/61/205040361.db2.gz ZBTHOPZGQIUUKJ-UHFFFAOYSA-N 0 0 375.469 5.642 1 5 GKBFRN CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccncc4)cc-3oc2c1 ZINC000068243992 205271617 /nfs/dbraw/zinc/27/16/17/205271617.db2.gz HBSWMATYASLRBW-QYQHSDTDSA-N 0 0 394.478 5.559 1 5 GKBFRN Cc1c(C)c2c(c(-c3cc(-c4ccc([N+](=O)[O-])cc4)no3)c1O)CCC(C)(C)O2 ZINC000072111971 205305486 /nfs/dbraw/zinc/30/54/86/205305486.db2.gz OXIFVYKXKBRKAZ-UHFFFAOYSA-N 0 0 394.427 5.343 1 5 GKBFRN O=C1C[C@H](c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-] ZINC000095561017 205499808 /nfs/dbraw/zinc/49/98/08/205499808.db2.gz JRGHTWHRFQCWSR-OAQYLSRUSA-N 0 0 390.464 5.365 1 5 GKBFRN COc1ccc(C(=O)c2ccc(-n3cc(/C=C/[N+](=O)[O-])c4ccccc43)cc2)cc1 ZINC000001657740 206388462 /nfs/dbraw/zinc/38/84/62/206388462.db2.gz LXXBHAHCWIONOF-CCEZHUSRSA-N 0 0 398.418 5.118 1 5 GKBFRN O=c1c2cccc3c(Nc4ccc(F)cc4)ccc(c4nc5ccccc5n41)c32 ZINC000096934433 211353518 /nfs/dbraw/zinc/35/35/18/211353518.db2.gz CPLIWPHRBJVANP-UHFFFAOYSA-N 0 0 379.394 5.475 1 5 GKBFRN c1ccc(CNc2c(-c3c4ccccc4cc4ccccc43)nc3ccccn32)cc1 ZINC000095561676 211276808 /nfs/dbraw/zinc/27/68/08/211276808.db2.gz NEXMQUDRXQSXQQ-UHFFFAOYSA-N 0 0 399.497 6.920 1 5 GKBFRN Cc1ccc([C@H]2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1 ZINC000084731331 211174276 /nfs/dbraw/zinc/17/42/76/211174276.db2.gz KWIHUUGHUSDJDG-XMMPIXPASA-N 0 0 394.430 5.985 1 5 GKBFRN CC1(C)CCC(C)(C)c2cc3c(cc21)c1ccccc1c(=O)n3Cc1ccccc1 ZINC000049113363 210861213 /nfs/dbraw/zinc/86/12/13/210861213.db2.gz NAYIEQCSNSNTLZ-UHFFFAOYSA-N 0 0 395.546 6.552 1 5 GKBFRN COc1ccc(CN2c3cc4cc(OC)ccc4c4cc(OC)cc(c34)C2=O)cc1 ZINC000027106018 207322689 /nfs/dbraw/zinc/32/26/89/207322689.db2.gz BSMZXPGSTSRJJQ-UHFFFAOYSA-N 0 0 399.446 5.179 1 5 GKBFRN CC(=O)O[C@@H]1C(=O)N(c2cccc3cc4ccccc4cc32)[C@@H]1c1ccccc1 ZINC000029254766 207358339 /nfs/dbraw/zinc/35/83/39/207358339.db2.gz DGKQYLSEZHCYGX-RPWUZVMVSA-N 0 0 381.431 5.013 1 5 GKBFRN CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccccc4)cc-3oc2c1 ZINC000031569663 207382516 /nfs/dbraw/zinc/38/25/16/207382516.db2.gz ZDNCMNRXKKHIBI-VYIQYICTSA-N 0 0 393.490 6.164 1 5 GKBFRN O=[N+]([O-])c1ccccc1Cn1c2cc(Cl)c(Cl)cc2nc1C(F)(F)F ZINC000082149599 208082781 /nfs/dbraw/zinc/08/27/81/208082781.db2.gz QDOSMJIUPAFVRH-UHFFFAOYSA-N 0 0 390.148 5.318 1 5 GKBFRN CC(C)=CCOc1ccc2c(c1)oc1cc(OCC=C(C)C)cc(O)c1c2=O ZINC000084653639 208096104 /nfs/dbraw/zinc/09/61/04/208096104.db2.gz HFYMLVZILBYEFI-UHFFFAOYSA-N 0 0 380.440 5.342 1 5 GKBFRN c1ccc2c(c1)cc1ccccc1c2-c1nc2ncccn2c1NC1CCCCC1 ZINC000095558373 208233309 /nfs/dbraw/zinc/23/33/09/208233309.db2.gz ZWKJMNWVTCCDKB-UHFFFAOYSA-N 0 0 392.506 6.447 1 5 GKBFRN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000028367407 221675835 /nfs/dbraw/zinc/67/58/35/221675835.db2.gz XGUQGNVDTKBNSS-UHFFFAOYSA-N 0 0 398.802 5.301 1 5 GKBFRN COC(=O)c1ccc(-c2c3[nH]c4c(cccc4C)c3nc3c(C)cccc32)cc1 ZINC000071317730 222180478 /nfs/dbraw/zinc/18/04/78/222180478.db2.gz HEDYQMAIMKHNTM-UHFFFAOYSA-N 0 0 380.447 5.940 1 5 GKBFRN CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc([N+](=O)[O-])c1C ZINC000096283526 222409580 /nfs/dbraw/zinc/40/95/80/222409580.db2.gz NMHFNABMCDUOFJ-UHFFFAOYSA-N 0 0 384.439 5.380 1 5 GKBFRN COc1cc2cnc3c(ccc4cc(OC)c(OC(C)C)cc43)c2cc1OC ZINC000013214674 210054822 /nfs/dbraw/zinc/05/48/22/210054822.db2.gz XDWVWFXJKQCGIC-UHFFFAOYSA-N 0 0 377.440 5.354 1 5 GKBFRN COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3[nH]c2c1CC=C(C)C ZINC000014780664 291149411 /nfs/dbraw/zinc/14/94/11/291149411.db2.gz WMXNOZZYTNVDSC-UHFFFAOYSA-N 0 0 393.483 5.119 1 5 biogenic,in-vitro GKBFRN CC(=O)O[C@H]1C(=O)N(c2cccc3cc4ccccc4cc32)[C@@H]1c1ccccc1 ZINC000029254758 204888998 /nfs/dbraw/zinc/88/89/98/204888998.db2.gz DGKQYLSEZHCYGX-DNQXCXABSA-N 0 0 381.431 5.013 1 5 GKBFRN CC(C)(C)c1cc(Cl)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1O ZINC000045195262 205092660 /nfs/dbraw/zinc/09/26/60/205092660.db2.gz OZBLFTDXAUQYOC-UHFFFAOYSA-N 0 0 383.231 5.157 1 5 GKBFRN CCOc1ccc2c(c1)O[C@H](c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)C2=O ZINC000049803046 205130293 /nfs/dbraw/zinc/13/02/93/205130293.db2.gz QZMUBRYEMQHARZ-FYYLOGMGSA-N 0 0 389.407 5.094 1 5 GKBFRN O=c1[nH]ccc2nc(NCc3c(Cl)cccc3Cl)c3ccc(F)cc3c12 ZINC000064549440 205191291 /nfs/dbraw/zinc/19/12/91/205191291.db2.gz SVRPJZDUCBNJNX-UHFFFAOYSA-N 0 0 388.229 5.134 1 5 GKBFRN CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1 ZINC000005841684 206262858 /nfs/dbraw/zinc/26/28/58/206262858.db2.gz LVANTWLBTIEHSX-HSZRJFAPSA-N 0 0 378.424 5.268 1 5 endogenous,in-man GKBFRN Cc1cc(C)c(Oc2cc(Nc3ccc([N+](=O)[O-])cc3)nc3ccnn32)c(C)c1 ZINC000169310076 211634738 /nfs/dbraw/zinc/63/47/38/211634738.db2.gz VPUYEONAKWXRTF-UHFFFAOYSA-N 0 0 389.415 5.099 1 5 GKBFRN O=[N+]([O-])c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)s2)o1 ZINC000001044073 206345426 /nfs/dbraw/zinc/34/54/26/206345426.db2.gz RQGYDDISYMUNSH-UHFFFAOYSA-N 0 0 388.257 5.305 1 5 GKBFRN CC(C)Cc1ccc([C@@H](C)C(=O)n2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000095594106 211279980 /nfs/dbraw/zinc/27/99/80/211279980.db2.gz IUAQWUQWTOFVEU-GOSISDBHSA-N 0 0 383.491 5.797 1 5 GKBFRN COc1ccc2cc(C(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1 ZINC000073389331 211127444 /nfs/dbraw/zinc/12/74/44/211127444.db2.gz CZQDRPRIGCLSIN-UHFFFAOYSA-N 0 0 398.418 5.676 1 5 GKBFRN Cc1c(C)c2c(c(-c3cc(-c4ccc([N+](=O)[O-])cc4)on3)c1O)CCC(C)(C)O2 ZINC000072110975 211069133 /nfs/dbraw/zinc/06/91/33/211069133.db2.gz RKZLJFLHOOMPMN-UHFFFAOYSA-N 0 0 394.427 5.343 1 5 GKBFRN CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3oc4cccc(O)c4c(=O)c23)O1 ZINC000015258147 207050344 /nfs/dbraw/zinc/05/03/44/207050344.db2.gz DZEKDJJYJJYEFB-QHCPKHFHSA-N 0 0 378.424 5.268 1 5 GKBFRN COC(=O)[C@H](c1ccc2c(c1)OC(C)(C)O2)c1c2ccccc2nc2ccccc21 ZINC000026818907 207318914 /nfs/dbraw/zinc/31/89/14/207318914.db2.gz GTLRAUMURPBKNZ-JOCHJYFZSA-N 0 0 399.446 5.200 1 5 GKBFRN COc1ccc(-c2cc3ccccc3c3nc(N)c4ccccc4c23)c(OC)c1 ZINC000028475376 207342962 /nfs/dbraw/zinc/34/29/62/207342962.db2.gz XUZMNYFOXZGBSM-UHFFFAOYSA-N 0 0 380.447 5.808 1 5 GKBFRN CCCC1(CCC)CCCc2c1cc([N+](=O)[O-])c(NC(CC)CC)c2[N+](=O)[O-] ZINC000103190324 208417230 /nfs/dbraw/zinc/41/72/30/208417230.db2.gz NBLXMKSEKCIKNP-UHFFFAOYSA-N 0 0 391.512 6.278 1 5 GKBFRN Nc1ccc2c3ccccc3[n+](CCCCCC(=O)[O-])c(-c3ccccc3)c2c1 ZINC000028821292 221683933 /nfs/dbraw/zinc/68/39/33/221683933.db2.gz NTEOHNYMAIMOGV-UHFFFAOYSA-O 0 0 385.487 5.175 1 5 GKBFRN CC(C)(C)C(=O)Nc1ccc2cc3ccc(NC(=O)C(C)(C)C)cc3nc2c1 ZINC000043070060 221946444 /nfs/dbraw/zinc/94/64/44/221946444.db2.gz DADRLXIIGBRRPM-UHFFFAOYSA-N 0 0 377.488 5.357 1 5 GKBFRN CCOc1ccc2c(c1)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)C2=O ZINC000049808552 222003085 /nfs/dbraw/zinc/00/30/85/222003085.db2.gz CTVDYDWTTXKQRB-GMAHTHKFSA-N 0 0 389.407 5.094 1 5 GKBFRN CC(C)c1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2 ZINC000064540729 222072103 /nfs/dbraw/zinc/07/21/03/222072103.db2.gz LTBGJBWIVOIOBU-UHFFFAOYSA-N 0 0 381.823 5.321 1 5 GKBFRN Fc1ccc(Cl)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc21 ZINC000073157221 222267238 /nfs/dbraw/zinc/26/72/38/222267238.db2.gz GIHUWFBQWLLTIZ-UHFFFAOYSA-N 0 0 390.809 5.104 1 5 GKBFRN COc1oc([C@@H]2CC/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)O2)c(C)c(=O)c1C ZINC000001842508 560184876 /nfs/dbraw/zinc/18/48/76/560184876.db2.gz OGUMLESFFBGVOO-KEEMNLJKSA-N 0 0 397.427 5.012 1 5 in-vitro GKBFRN CC1(C)Cc2ccccc2-c2cc(C(F)F)cc(-c3cc([N+](=O)[O-])ccc3[O-])[n+]21 ZINC000101383590 570821348 /nfs/dbraw/zinc/82/13/48/570821348.db2.gz LOGNZNSHWWJJBF-UHFFFAOYSA-O 0 0 397.401 5.151 2 5 GKBFRN O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1 ZINC000049853593 581101354 /nfs/dbraw/zinc/10/13/54/581101354.db2.gz WHDYNTOHHUJBCQ-HXUWFJFHSA-N 0 0 386.879 5.882 1 5 GKBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3 ZINC000014945573 210131151 /nfs/dbraw/zinc/13/11/51/210131151.db2.gz UQRXMJGMOCZYJK-UHFFFAOYSA-N 0 0 393.446 5.039 1 5 GKBFRN O=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000013677730 210078362 /nfs/dbraw/zinc/07/83/62/210078362.db2.gz STCXDCJXIRPBMF-UHFFFAOYSA-N 0 0 384.844 5.652 1 5 GKBFRN COc1cc2cnc3c(ccc4ccc(OCc5ccccc5)cc43)c2cc1OC ZINC000001629546 209334445 /nfs/dbraw/zinc/33/44/45/209334445.db2.gz HVWZGTCNNAXXNY-UHFFFAOYSA-N 0 0 395.458 6.137 1 5 GKBFRN COc1cc2ccc3c4cc(OC)c(OC(C)C)cc4cnc3c2cc1OC ZINC000001629535 212252846 /nfs/dbraw/zinc/25/28/46/212252846.db2.gz QRVXBBVLFBVRQB-UHFFFAOYSA-N 0 0 377.440 5.354 1 5 GKBFRN CC(=O)c1cccc(Nc2nc3ccc(Cl)cc3c3[nH]c4ccccc4c32)c1 ZINC000001663422 212251888 /nfs/dbraw/zinc/25/18/88/212251888.db2.gz IFYFXQHQRFCXME-UHFFFAOYSA-N 0 0 385.854 6.469 1 5 GKBFRN Cc1ccc(Nc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cs2)cc1 ZINC000001625389 212250704 /nfs/dbraw/zinc/25/07/04/212250704.db2.gz WKAJOJSMWLRESF-UHFFFAOYSA-N 0 0 377.425 6.030 1 5 GKBFRN O=[N+]([O-])c1cccc(Nc2nc(C(Cl)(Cl)Cl)nc3ccccc32)c1 ZINC000005595533 204141337 /nfs/dbraw/zinc/14/13/37/204141337.db2.gz UUOVOWPFOJKCFB-UHFFFAOYSA-N 0 0 383.622 5.108 1 5 GKBFRN CCOc1ccc2c(c1)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)C2=O ZINC000049808549 205130221 /nfs/dbraw/zinc/13/02/21/205130221.db2.gz CTVDYDWTTXKQRB-FYYLOGMGSA-N 0 0 389.407 5.094 1 5 GKBFRN O=[N+]([O-])c1ccc2sc3c(ncnc3Nc3cccc(C(F)(F)F)c3)c2c1 ZINC000003815347 206494097 /nfs/dbraw/zinc/49/40/97/206494097.db2.gz XUMLPLGHKIPVJA-UHFFFAOYSA-N 0 0 390.346 5.515 1 5 GKBFRN O=C1C[C@@H](c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-] ZINC000095561016 211276754 /nfs/dbraw/zinc/27/67/54/211276754.db2.gz JRGHTWHRFQCWSR-NRFANRHFSA-N 0 0 390.464 5.365 1 5 GKBFRN Cc1ccc([C@@H]2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1 ZINC000084731333 211173752 /nfs/dbraw/zinc/17/37/52/211173752.db2.gz KWIHUUGHUSDJDG-DEOSSOPVSA-N 0 0 394.430 5.985 1 5 GKBFRN COc1ccc2nc3cc(Cl)ccc3c(Oc3ccc(C(C)=O)cc3)c2c1 ZINC000027524565 207326007 /nfs/dbraw/zinc/32/60/07/207326007.db2.gz ZWXYIVXXTIUDGO-UHFFFAOYSA-N 0 0 377.827 6.045 1 5 GKBFRN CC1(C)CCC[C@]2(C)c3cc(OCc4cccc([N+](=O)[O-])c4)c(O)cc3CC[C@H]12 ZINC000028568363 207343932 /nfs/dbraw/zinc/34/39/32/207343932.db2.gz ICLXOAXBVMNYKC-ISKFKSNPSA-N 0 0 395.499 5.910 1 5 GKBFRN CCCCc1ccc2ccc3ccc(NC(=O)c4ccc(Cl)cc4)nc3c2n1 ZINC000028222152 207336619 /nfs/dbraw/zinc/33/66/19/207336619.db2.gz QAZYDOLGEOPSCY-UHFFFAOYSA-N 0 0 389.886 6.031 1 5 GKBFRN Cc1ncc([N+](=O)[O-])n1CCS[C@@H](c1ccccc1)c1ccccc1Cl ZINC000028473782 207342173 /nfs/dbraw/zinc/34/21/73/207342173.db2.gz ZDLWKEHRDXDMMW-IBGZPJMESA-N 0 0 387.892 5.276 1 5 GKBFRN OC[C@@H]1C[C@H](c2ccc3ccc4cccc5ccc2c3c45)N(Cc2ccccc2)O1 ZINC000028567719 207343280 /nfs/dbraw/zinc/34/32/80/207343280.db2.gz SUHJKEJKKLIINW-WIOPSUGQSA-N 0 0 393.486 5.824 1 5 GKBFRN COc1cc2c(cc1OCCC(C)C)ncc1c(N)nc3c(C)cccc3c12 ZINC000028825068 207349733 /nfs/dbraw/zinc/34/97/33/207349733.db2.gz GSAMDAHVTRVRLH-UHFFFAOYSA-N 0 0 375.472 5.260 1 5 GKBFRN Cc1[nH]c2ccccc2c1[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000084690079 208099024 /nfs/dbraw/zinc/09/90/24/208099024.db2.gz ACNLXCIXYZWHOW-QFIPXVFZSA-N 0 0 391.858 6.239 1 5 GKBFRN O=[N+]([O-])c1cccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)c1 ZINC000084616544 208092615 /nfs/dbraw/zinc/09/26/15/208092615.db2.gz GVXODOYJNPGYIR-NTEUORMPSA-N 0 0 379.725 5.053 1 5 GKBFRN O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccc2ccccc2c1 ZINC000029135674 210542683 /nfs/dbraw/zinc/54/26/83/210542683.db2.gz WLFWXICIKWNJNQ-UHFFFAOYSA-N 0 0 398.418 5.579 1 5 GKBFRN O=Cc1c[nH]c2c1ccc1c3cc(-c4ccc(OC(F)(F)F)cc4)ccc3[nH]c12 ZINC000045300705 221961758 /nfs/dbraw/zinc/96/17/58/221961758.db2.gz OEASHSOIRYTDAE-UHFFFAOYSA-N 0 0 394.352 6.181 1 5 GKBFRN Cc1cccc2cc(-c3nc4ccccc4c4nc5ccccc5n43)c(=O)oc12 ZINC000066259336 222139281 /nfs/dbraw/zinc/13/92/81/222139281.db2.gz OCHBXVIJIKCEDR-UHFFFAOYSA-N 0 0 377.403 5.118 1 5 GKBFRN CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4cccnc4)cc-3oc2c1 ZINC000071334177 222183057 /nfs/dbraw/zinc/18/30/57/222183057.db2.gz IBJCPIPDXSTCNE-QYQHSDTDSA-N 0 0 394.478 5.559 1 5 GKBFRN CCOc1ccc(-c2oc3c4ccccc4ccc3c(=O)c2O)cc1OCC ZINC000073386518 222271464 /nfs/dbraw/zinc/27/14/64/222271464.db2.gz TWOKVEUSGKJMTC-UHFFFAOYSA-N 0 0 376.408 5.116 1 5 GKBFRN CC(C)(C)Nc1c(-c2c3ccccc3c(Cl)c3ccccc32)nc2ccccn21 ZINC000095563169 222356147 /nfs/dbraw/zinc/35/61/47/222356147.db2.gz JYKJOUIEPPLYMX-UHFFFAOYSA-N 0 0 399.925 7.172 1 5 GKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(/C)CCCO ZINC000014594130 571715147 /nfs/dbraw/zinc/71/51/47/571715147.db2.gz IXMBIKPYQQTHKK-WPDJZLGJSA-N 0 0 396.615 6.764 1 5 endogenous,in-man GKBFRN O=C1c2ccccc2-c2c1c(-c1ccc(O)cc1O)nc1ccc3ccccc3c21 ZINC000001860613 212259175 /nfs/dbraw/zinc/25/91/75/212259175.db2.gz CZZATDZFUSSDNW-UHFFFAOYSA-N 0 0 389.410 5.678 1 5 GKBFRN Cc1cc([N+](=O)[O-])ccc1Sc1c2ccccc2nc2cc(Cl)ccc21 ZINC000005552671 204139313 /nfs/dbraw/zinc/13/93/13/204139313.db2.gz LZIWXOTUMNLQOY-UHFFFAOYSA-N 0 0 380.856 6.409 1 5 GKBFRN Cc1cc(Sc2ncc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000040394177 205063787 /nfs/dbraw/zinc/06/37/87/205063787.db2.gz ZAJBCCYRCQQDGN-UHFFFAOYSA-N 0 0 383.178 5.775 1 5 GKBFRN COc1ccccc1C(=O)c1c2ccccc2sc1-c1ccccc1[N+](=O)[O-] ZINC000045354064 205095857 /nfs/dbraw/zinc/09/58/57/205095857.db2.gz HYHUWGWWBMZBPD-UHFFFAOYSA-N 0 0 389.432 5.716 1 5 GKBFRN O=C1c2cccc(Cl)c2[C@@H](Cc2ccc([N+](=O)[O-])cc2)c2cccc(Cl)c21 ZINC000064274756 205188162 /nfs/dbraw/zinc/18/81/62/205188162.db2.gz ILISUUKRYNHDLL-INIZCTEOSA-N 0 0 398.245 5.821 1 5 GKBFRN COc1cc(-c2ccc3c(c2)sc2ccccc2c3=O)cc(OC)c1OC ZINC000061969066 205184710 /nfs/dbraw/zinc/18/47/10/205184710.db2.gz VJWWPGQVEUJXCM-UHFFFAOYSA-N 0 0 378.449 5.108 3 5 GKBFRN Brc1ccc(-c2nc3c([nH]2)c2cccnc2c2ncccc32)cc1 ZINC000072175598 205317328 /nfs/dbraw/zinc/31/73/28/205317328.db2.gz ABMIIPLFOFMYRH-UHFFFAOYSA-N 0 0 375.229 5.089 1 5 GKBFRN O=[N+]([O-])c1cccc(Cn2c3cc(Cl)c(Cl)cc3nc2C(F)(F)F)c1 ZINC000082149600 205389923 /nfs/dbraw/zinc/38/99/23/205389923.db2.gz ZPFHKUHZCZZSKY-UHFFFAOYSA-N 0 0 390.148 5.318 1 5 GKBFRN CCOC(=O)c1c(C)n(CC2CCCCC2)c(C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000082157699 211163887 /nfs/dbraw/zinc/16/38/87/211163887.db2.gz WVFUTQGXQMYXGX-UHFFFAOYSA-N 0 0 384.476 5.437 1 5 GKBFRN Cn1c2c3cc(Br)ccc3nc-2cc2cc(Br)ccc21 ZINC000034097413 210656061 /nfs/dbraw/zinc/65/60/61/210656061.db2.gz JXZJTCBXPUJTCV-UHFFFAOYSA-N 0 0 390.078 5.356 1 5 GKBFRN O=[N+]([O-])c1cccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccccc32)c1 ZINC000072179203 207987002 /nfs/dbraw/zinc/98/70/02/207987002.db2.gz ZKQFPYGGVFJJKF-UHFFFAOYSA-N 0 0 384.606 5.157 1 5 GKBFRN CCCCNc1c(=O)nc2c3cccc4c3c(ccc4Sc3ccc(N)cc3)c1-2 ZINC000095598224 208237013 /nfs/dbraw/zinc/23/70/13/208237013.db2.gz SGWMAESMAPTEEP-UHFFFAOYSA-N 0 0 399.519 5.674 1 5 GKBFRN COc1ccc(-c2sc3ccccc3c2C(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000045347267 221961096 /nfs/dbraw/zinc/96/10/96/221961096.db2.gz IKCHGXUAURCURP-UHFFFAOYSA-N 0 0 389.432 5.716 1 5 GKBFRN CCCCCCN(N=O)c1cccc(N(CCCCCC)N=O)c1[N+](=O)[O-] ZINC000095604459 222359353 /nfs/dbraw/zinc/35/93/53/222359353.db2.gz UORSUYKKZHZUQC-UHFFFAOYSA-N 0 0 379.461 5.731 1 5 GKBFRN CCOc1cc2ccc3c4cc(OC)c(OC)cc4cnc3c2cc1OCC ZINC000013215004 210055802 /nfs/dbraw/zinc/05/58/02/210055802.db2.gz HVAYLLRCKOVVQS-UHFFFAOYSA-N 0 0 377.440 5.356 1 5 GKBFRN CC(C)=CCc1c2c(c(O)c3c(=O)c4cccc(O)c4oc13)C=CC(C)(C)O2 ZINC000005158976 291144918 /nfs/dbraw/zinc/14/49/18/291144918.db2.gz YWHROXVOOAEFOY-UHFFFAOYSA-N 0 0 378.424 5.050 1 5 biogenic,in-vitro GKBFRN O=[N+]([O-])c1ccc(/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1 ZINC000072187313 205319542 /nfs/dbraw/zinc/31/95/42/205319542.db2.gz QFDQXYWLIQOWJP-ZZXKWVIFSA-N 0 0 392.299 6.318 1 5 GKBFRN CCCc1cc(=O)oc2c3cc([N+](=O)[O-])oc3cc(OCc3ccc(F)cc3)c12 ZINC000169342989 211636590 /nfs/dbraw/zinc/63/65/90/211636590.db2.gz NJVJMLCHUOEXJF-UHFFFAOYSA-N 0 0 397.358 5.118 1 5 GKBFRN CCOP(=O)(OCC)[C@H](Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001646004 206388197 /nfs/dbraw/zinc/38/81/97/206388197.db2.gz RZTGUESPNWQMKU-KRWDZBQOSA-N 0 0 382.328 5.111 1 5 GKBFRN C[C@H](c1ccc([N+](=O)[O-])cc1)n1cc(-c2ccc3oc4ccccc4c3c2)nn1 ZINC000103237908 211425101 /nfs/dbraw/zinc/42/51/01/211425101.db2.gz JYAQMLXUVXXVKS-CQSZACIVSA-N 0 0 384.395 5.362 1 5 GKBFRN COc1cc2c3c(cc4ccccc4c3c1OC)N(CCc1ccccc1)C2=O ZINC000040823012 210794506 /nfs/dbraw/zinc/79/45/06/210794506.db2.gz VEEKPRMQNBUOSG-UHFFFAOYSA-N 0 0 383.447 5.213 1 5 GKBFRN CC(C)=CCc1c(O)c2c(=O)c3cccc(O)c3oc2c2c1OC(C)(C)C=C2 ZINC000014610232 207025182 /nfs/dbraw/zinc/02/51/82/207025182.db2.gz WPZXDFBXPYQMFK-UHFFFAOYSA-N 0 0 378.424 5.050 1 5 biogenic,in-vitro GKBFRN Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc32)c(Cl)c1 ZINC000073160838 208033992 /nfs/dbraw/zinc/03/39/92/208033992.db2.gz KJZOQUBRACKVFA-UHFFFAOYSA-N 0 0 390.809 5.104 1 5 GKBFRN CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103232770 208418560 /nfs/dbraw/zinc/41/85/60/208418560.db2.gz HMZQHZXSOPYMJK-NRFANRHFSA-N 0 0 389.407 5.109 1 5 GKBFRN COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3oc2c1CC=C(C)C ZINC000014781062 221318282 /nfs/dbraw/zinc/31/82/82/221318282.db2.gz IOCHCPAWAFKZJS-UHFFFAOYSA-N 0 0 394.467 5.383 1 5 biogenic,in-vitro GKBFRN CC(C)NC(=O)c1cccc2c3cnccc3c(Nc3ccccc3Cl)nc12 ZINC000073142257 222267763 /nfs/dbraw/zinc/26/77/63/222267763.db2.gz QBGYLZQNONTKJL-UHFFFAOYSA-N 0 0 390.874 5.318 1 5 GKBFRN CCCCCNc1c(-c2c3ccccc3cc3ccccc32)nc2ccccn21 ZINC000095560770 222354338 /nfs/dbraw/zinc/35/43/38/222354338.db2.gz RZXMWXPZRVKDJA-UHFFFAOYSA-N 0 0 379.507 6.910 1 5 GKBFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[N+](C)(C)CCCCS(=O)(=O)[O-] ZINC000026576855 717114069 /nfs/dbraw/zinc/11/40/69/717114069.db2.gz BEBWUZDPNSCBKE-RSKMIKRQSA-O 0 0 386.622 5.150 1 5 in-vivo GKBFRN