smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCNCC[NH2+]CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003931302 561687522 /nfs/dbraw/zinc/68/75/22/561687522.db2.gz RZJSJPYMWLAWOL-UHFFFAOYSA-N 1 0 596.556 2.881 1 5 KFBFRO CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(O)(c3ccccc3)CC2)=C(C)N1 ZINC000013782497 561729719 /nfs/dbraw/zinc/72/97/19/561729719.db2.gz ITROEMUZOALOMP-AREMUKBSSA-N 1 0 533.629 2.805 1 5 KFBFRO CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(O)(c3ccccc3)CC2)=C(C)N1 ZINC000013782498 561729689 /nfs/dbraw/zinc/72/96/89/561729689.db2.gz ITROEMUZOALOMP-SANMLTNESA-N 1 0 533.629 2.805 1 5 KFBFRO CCCC[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC ZINC000014952728 561746416 /nfs/dbraw/zinc/74/64/16/561746416.db2.gz KEATTYUTWJKTRT-DSITVLBTSA-N 1 0 584.674 2.789 1 5 in-vitro KFBFRO CCCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC ZINC000014952733 561746452 /nfs/dbraw/zinc/74/64/52/561746452.db2.gz KEATTYUTWJKTRT-SDHOMARFSA-N 1 0 584.674 2.789 1 5 KFBFRO CN(CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1)CC[NH+](C)C ZINC000026271000 561777309 /nfs/dbraw/zinc/77/73/09/561777309.db2.gz ZIBIVIRBYMBEHZ-MUUNZHRXSA-N 1 0 682.873 2.938 1 5 KFBFRO O=c1oc2ccccc2n1C1CC[NH+](CCCCN2C(=O)c3ccc([N+](=O)[O-])cc3S2(=O)=O)CC1 ZINC000026498539 561794825 /nfs/dbraw/zinc/79/48/25/561794825.db2.gz CBACROBVDLICEW-UHFFFAOYSA-N 1 0 500.533 2.765 1 5 KFBFRO O=c1oc2ccccc2n1C1CC[NH+](CCCCN2C(=O)c3cc([N+](=O)[O-])ccc3S2(=O)=O)CC1 ZINC000026498694 561794894 /nfs/dbraw/zinc/79/48/94/561794894.db2.gz GSTGFHBCLUCUEI-UHFFFAOYSA-N 1 0 500.533 2.765 1 5 KFBFRO NC(=[NH2+])N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1 ZINC000026503612 561796130 /nfs/dbraw/zinc/79/61/30/561796130.db2.gz OTQLJNJNLYZVFY-RZDMPUFOSA-N 1 0 688.811 2.629 1 5 KFBFRO NC(=[NH2+])N1CCC[C@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1 ZINC000026503617 561796127 /nfs/dbraw/zinc/79/61/27/561796127.db2.gz OTQLJNJNLYZVFY-FPNNDXFKSA-N 1 0 688.811 2.629 1 5 KFBFRO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H]([NH3+])CC[N+](=O)[O-])C2 ZINC000027325785 561853594 /nfs/dbraw/zinc/85/35/94/561853594.db2.gz OPYPHGRJQHBHFM-RLYAYYKLSA-N 1 0 532.707 2.601 1 5 KFBFRO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H]([NH3+])CC[N+](=O)[O-])C2 ZINC000027325790 561853589 /nfs/dbraw/zinc/85/35/89/561853589.db2.gz OPYPHGRJQHBHFM-NFEIJPORSA-N 1 0 532.707 2.601 1 5 KFBFRO CNC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027527155 561866698 /nfs/dbraw/zinc/86/66/98/561866698.db2.gz USAJHRPHUPIVLS-RUZDIDTESA-N 1 0 592.653 2.988 1 5 KFBFRO CNC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027527156 561866711 /nfs/dbraw/zinc/86/67/11/561866711.db2.gz USAJHRPHUPIVLS-VWLOTQADSA-N 1 0 592.653 2.988 1 5 KFBFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)N2C(=O)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027527261 561866796 /nfs/dbraw/zinc/86/67/96/561866796.db2.gz VITDWMDDGMNHHH-DEOSSOPVSA-N 1 0 578.626 2.727 1 5 KFBFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)N2C(=O)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027527262 561866732 /nfs/dbraw/zinc/86/67/32/561866732.db2.gz VITDWMDDGMNHHH-XMMPIXPASA-N 1 0 578.626 2.727 1 5 KFBFRO CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(C(=O)N(C)C)(c3ccccc3)CC2)=C(C)N1 ZINC000027618709 561872249 /nfs/dbraw/zinc/87/22/49/561872249.db2.gz LEPCEIHDKKWUSM-NDEPHWFRSA-N 1 0 588.709 2.943 1 5 KFBFRO CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(C(=O)N(C)C)(c3ccccc3)CC2)=C(C)N1 ZINC000027618715 561872268 /nfs/dbraw/zinc/87/22/68/561872268.db2.gz LEPCEIHDKKWUSM-MUUNZHRXSA-N 1 0 588.709 2.943 1 5 KFBFRO CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@@H](OC(=O)NCC[N+](C)(C)C)C2)c(C=Cc2nn[nH]n2)c3=O)n1 ZINC000028874156 561975108 /nfs/dbraw/zinc/97/51/08/561975108.db2.gz UTYNHLCPXGYBIM-HXUWFJFHSA-O 1 0 650.790 2.786 1 5 KFBFRO CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@H](OC(=O)NCC[N+](C)(C)C)C2)c(C=Cc2nn[nH]n2)c3=O)n1 ZINC000028874619 561975224 /nfs/dbraw/zinc/97/52/24/561975224.db2.gz UTYNHLCPXGYBIM-FQEVSTJZSA-O 1 0 650.790 2.786 1 5 KFBFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1[N+](=O)[O-] ZINC000028952418 561981934 /nfs/dbraw/zinc/98/19/34/561981934.db2.gz IGKVYOMCMGKSOI-IBGZPJMESA-N 1 0 537.539 2.841 1 5 KFBFRO [NH3+]C[C@@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@@H]1F ZINC000038363287 562071420 /nfs/dbraw/zinc/07/14/20/562071420.db2.gz ZKWPGQLSEXMLPL-PUJBTFKFSA-N 1 0 524.455 2.507 1 5 KFBFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1Cc1ccccc1C[N+]1(C)CCOCC1 ZINC000042804911 562088950 /nfs/dbraw/zinc/08/89/50/562088950.db2.gz VQXYMNZRWZZZBY-ZERDBPEESA-O 1 0 584.764 2.689 1 5 KFBFRO C[N@H+](Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043524154 562648926 /nfs/dbraw/zinc/64/89/26/562648926.db2.gz CETDCOZULMWSBM-MUUNZHRXSA-N 1 0 576.564 2.880 1 5 KFBFRO C[N@H+](Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043524157 562648934 /nfs/dbraw/zinc/64/89/34/562648934.db2.gz CETDCOZULMWSBM-NDEPHWFRSA-N 1 0 576.564 2.880 1 5 KFBFRO CCC[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)[O-])N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3-4)(CC1)CC2 ZINC000043860745 562651071 /nfs/dbraw/zinc/65/10/71/562651071.db2.gz QJRJSAUWOKZUGN-UHNRRYHRSA-O 1 0 543.664 2.876 1 5 KFBFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1Cc1ccc(C[N+]2(C)CCOCC2)cc1 ZINC000044201768 562652558 /nfs/dbraw/zinc/65/25/58/562652558.db2.gz PTSKAJGWRDJAGB-ZERDBPEESA-O 1 0 584.764 2.689 1 5 KFBFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1Cc1cccc(C[N+]2(C)CCOCC2)c1 ZINC000044307094 562653930 /nfs/dbraw/zinc/65/39/30/562653930.db2.gz DLKXWVVEDYICAE-ZERDBPEESA-O 1 0 584.764 2.689 1 5 KFBFRO CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC[N+](C)(C)CC4)cc(=O)oc3c2C)OC1(C)C ZINC000049615992 562666712 /nfs/dbraw/zinc/66/67/12/562666712.db2.gz CSOTWUWDXPUMKJ-SQCBCDKRSA-O 1 0 570.663 2.750 1 5 KFBFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000058582817 562699992 /nfs/dbraw/zinc/69/99/92/562699992.db2.gz MSFRDOHVANNREJ-UIOOFZCWSA-N 1 0 618.647 2.606 1 5 KFBFRO COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)CC[NH+](CCO)CCO)ccc32)cc(OC)c1 ZINC000064513430 562706361 /nfs/dbraw/zinc/70/63/61/562706361.db2.gz GYOKAHRZLFGYFH-UHFFFAOYSA-N 1 0 519.598 2.835 1 5 KFBFRO NC(=O)[C@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])N1C(=O)N[C@@H](CCCC[NH3+])C1=O ZINC000071331756 562719308 /nfs/dbraw/zinc/71/93/08/562719308.db2.gz RKAAABSWYXMTSN-HKUYNNGSSA-N 1 0 510.576 2.673 1 5 KFBFRO C[N+](C)(C)CCCC[C@@H]1NC(=O)N([C@@H](Cc2c3ccccc3[nH]c2Sc2ncccc2[N+](=O)[O-])C(N)=O)C1=O ZINC000071411149 562720207 /nfs/dbraw/zinc/72/02/07/562720207.db2.gz VKYQRPBSIKNXOA-FPOVZHCZSA-O 1 0 554.653 2.816 1 5 KFBFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5c4c(ccc5CC[N+]45CC[N+](Cc6ccccc6)(CC4)CC5)S3(=O)=O)[C@H](C)[C@H]12 ZINC000072115300 562722944 /nfs/dbraw/zinc/72/29/44/562722944.db2.gz CQKMWEMXTZMNMY-KAJGBNNHSA-O 1 0 658.821 2.948 1 5 KFBFRO CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc3c(=O)c2c1 ZINC000072139828 562729051 /nfs/dbraw/zinc/72/90/51/562729051.db2.gz IVWIPVHBADPMSP-XMMPIXPASA-N 1 0 564.668 2.540 1 5 in-vitro KFBFRO C[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N ZINC000073198818 562735883 /nfs/dbraw/zinc/73/58/83/562735883.db2.gz XYPXNMUMGAVSSA-UHFFFAOYSA-O 1 0 555.103 2.819 1 5 KFBFRO Cc1nc(N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC([NH+]3CCCCC3)CC2)nc(N)c1[N+](=O)[O-] ZINC000084586566 562743417 /nfs/dbraw/zinc/74/34/17/562743417.db2.gz UFUJOVPUOUSFQQ-SANMLTNESA-N 1 0 648.769 2.962 1 5 KFBFRO Cn1cc2c(n1)nc(NC(=O)NC1CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC1)n1nc(-c3ccco3)nc21 ZINC000084708712 562750231 /nfs/dbraw/zinc/75/02/31/562750231.db2.gz FDCSDVKQACDISW-UHFFFAOYSA-N 1 0 516.522 2.965 1 5 KFBFRO O=C(NCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)N1C(=O)NC2=C(C(=O)OC2)[C@H]1c1ccc(F)c(F)c1 ZINC000100802337 562808016 /nfs/dbraw/zinc/80/80/16/562808016.db2.gz DTQNYMCALLNMCV-HSZRJFAPSA-N 1 0 556.526 2.672 1 5 KFBFRO O=C(NCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)N1C(=O)NC2=C(C(=O)OC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000100802338 562808028 /nfs/dbraw/zinc/80/80/28/562808028.db2.gz DTQNYMCALLNMCV-QHCPKHFHSA-N 1 0 556.526 2.672 1 5 KFBFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000100844358 562808242 /nfs/dbraw/zinc/80/82/42/562808242.db2.gz OYCNDOVCOWSGBD-XMMPIXPASA-N 1 0 577.594 2.779 1 5 KFBFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000100844361 562808240 /nfs/dbraw/zinc/80/82/40/562808240.db2.gz OYCNDOVCOWSGBD-DEOSSOPVSA-N 1 0 577.594 2.779 1 5 KFBFRO C[N@H+](CCCNC(=O)c1cccc2cc3ccccc3nc21)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000102255946 562813028 /nfs/dbraw/zinc/81/30/28/562813028.db2.gz QEUUVVRRKCXZDB-UHFFFAOYSA-N 1 0 511.586 2.757 1 5 KFBFRO COc1nn(CCOCC[NH+](C)CCOCCn2nc(OC)c3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc21 ZINC000103254359 562820683 /nfs/dbraw/zinc/82/06/83/562820683.db2.gz BYZPJKRBPOLBMF-UHFFFAOYSA-N 1 0 557.564 2.885 1 5 KFBFRO COc1nn(CCOCC[NH2+]CCOCCn2nc(OC)c3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc12 ZINC000103254362 562820704 /nfs/dbraw/zinc/82/07/04/562820704.db2.gz AVSABPBQSMDOMO-UHFFFAOYSA-N 1 0 543.537 2.543 1 5 KFBFRO Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)Nc2ccc(C(N)=[NH2+])cc2)n(C)c1 ZINC000139374616 562832398 /nfs/dbraw/zinc/83/23/98/562832398.db2.gz OFWZWUGBEMLMSS-UHFFFAOYSA-N 1 0 531.533 2.651 1 5 KFBFRO Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)Nc2cccc(C(N)=[NH2+])c2)n(C)c1 ZINC000139374743 562832439 /nfs/dbraw/zinc/83/24/39/562832439.db2.gz FPBYFFLRCJNJHI-UHFFFAOYSA-N 1 0 531.533 2.651 1 5 KFBFRO Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)Nc2ccccc2C(N)=[NH2+])n(C)c1 ZINC000139374860 562832420 /nfs/dbraw/zinc/83/24/20/562832420.db2.gz WTMKGPHDUZXYKF-UHFFFAOYSA-N 1 0 531.533 2.651 1 5 KFBFRO Cc1c2c(c(C)c(S(=O)(=O)NC(=N)NCCC[C@H]([NH3+])C(=O)N3CCC[C@H]3C(=O)Nc3ccc([N+](=O)[O-])cc3)c1C)CC(C)(C)O2 ZINC000150595240 562846580 /nfs/dbraw/zinc/84/65/80/562846580.db2.gz JFPYXCJEFZSUDO-ZEQRLZLVSA-N 1 0 643.767 2.773 1 5 KFBFRO C[NH2+][C@H]1CO[C@@H](OC[C@H]2O[C@@H](n3c4c5[nH]c6ccccc6c5c5c(c4c4cccc(Cl)c43)C(=O)N(C)C5=O)[C@H](O)[C@@H](O)[C@@H]2OC)C[C@@H]1O ZINC000160552041 562849053 /nfs/dbraw/zinc/84/90/53/562849053.db2.gz CGQSZYLXZOKJEJ-VYCQBBBDSA-N 1 0 679.126 2.654 1 5 KFBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)Nc1nc2ccccc2[nH]1 ZINC000169307622 562853867 /nfs/dbraw/zinc/85/38/67/562853867.db2.gz IPJWFHPCLBOOET-XTPLGNKUSA-O 1 0 677.871 2.646 1 5 KFBFRO COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(/C=C/C(=O)OCC[N+](C)(C)C)cc2OC)ccc1C ZINC000238737099 717162314 /nfs/dbraw/zinc/16/23/14/717162314.db2.gz HWFDUNYLMYAWFE-WSNBRAJVSA-N 1 0 504.600 2.757 1 5 KFBFRO CC(C)=CCc1cc(C(=O)OC[C@@H]2CC[N+]3(C)CCC[C@H]23)cc(CC=C(C)C)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000238772637 717163189 /nfs/dbraw/zinc/16/31/89/717163189.db2.gz MCVJFJJSFDTAGC-QQVDEEPYSA-N 1 0 574.735 2.668 1 5 KFBFRO COC(=O)[C@H]1C(C(=O)OCC[N+](C)(C)C)=Cc2cc(OC)c(O)c(OC)c2[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000238786546 717163546 /nfs/dbraw/zinc/16/35/46/717163546.db2.gz ORYLBVCOJMDKIZ-GMAHTHKFSA-O 1 0 546.593 2.700 1 5 KFBFRO COC(=O)C1=Cc2cc(OC)c(O)c(OC)c2[C@H](c2cc(OC)c(O)c(OC)c2)[C@H]1C(=O)OCC[N+](C)(C)C ZINC000238788215 717163642 /nfs/dbraw/zinc/16/36/42/717163642.db2.gz CNHRQYJBBSUUJU-GMAHTHKFSA-O 1 0 546.593 2.700 1 5 KFBFRO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@](O)(CC)C[N@+]([O-])(C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000299850309 562890614 /nfs/dbraw/zinc/89/06/14/562890614.db2.gz QCBCUQXEXWWGKK-GDAUPNMTSA-N 1 0 769.940 2.745 1 5 KFBFRO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@](O)(CC)C[N@@+]([O-])(C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000299850310 562890601 /nfs/dbraw/zinc/89/06/01/562890601.db2.gz QCBCUQXEXWWGKK-KDWXFAOASA-N 1 0 769.940 2.745 1 5 KFBFRO O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN([N+](O)=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377848957 562896537 /nfs/dbraw/zinc/89/65/37/562896537.db2.gz GQIMYQBRAGTLEM-UHFFFAOYSA-O 1 0 593.508 2.832 1 5 KFBFRO O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN([N+](O)=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377848964 562896524 /nfs/dbraw/zinc/89/65/24/562896524.db2.gz UHPHUIWYSYWLNT-UHFFFAOYSA-O 1 0 575.518 2.693 1 5 KFBFRO