smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSCC[C@H](NC(=O)c1cccc(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2ccc([N+](=O)[O-])cc2)c1)C(=O)[O-] ZINC000003919280 561685591 /nfs/dbraw/zinc/68/55/91/561685591.db2.gz TUMDRTFUSWDYRC-VWLOTQADSA-N -1 0 552.609 4.642 1 5 KJBFRM COc1ccc(-c2c3c(c(=O)oc4cc(OS(=O)(=O)[O-])c(OC)cc34)n3ccc4cc(OC)c(OC)cc4c23)cc1O ZINC000003931566 561687661 /nfs/dbraw/zinc/68/76/61/561687661.db2.gz JMOHRMCZYHDLSW-UHFFFAOYSA-N -1 0 593.566 4.941 1 5 in-vitro KJBFRM O=C([O-])CCNc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1C(F)(F)F ZINC000013589481 561721412 /nfs/dbraw/zinc/72/14/12/561721412.db2.gz GTJWSVIQRCGMJS-UHFFFAOYSA-N -1 0 506.403 4.846 1 5 KJBFRM O=C([O-])c1ccc(CNc2ccc([N+](=O)[O-])c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1 ZINC000013589483 561721390 /nfs/dbraw/zinc/72/13/90/561721390.db2.gz BPQQQNQPBWCDQS-UHFFFAOYSA-N -1 0 501.465 4.646 1 5 KJBFRM O=C([O-])c1ccc(CNc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[N+](=O)[O-])cc1 ZINC000013589485 561721409 /nfs/dbraw/zinc/72/14/09/561721409.db2.gz PQHGGNCKZQMEJR-UHFFFAOYSA-N -1 0 501.465 4.646 1 5 KJBFRM CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000027080693 561834953 /nfs/dbraw/zinc/83/49/53/561834953.db2.gz WWGONUOHFVVGEW-CBHGIOBQSA-N -1 0 688.851 4.891 1 5 KJBFRM O=C([O-])C1CCN(c2cc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000027862576 561887289 /nfs/dbraw/zinc/88/72/89/561887289.db2.gz WDDFATDFPUXWGB-UHFFFAOYSA-N -1 0 574.478 4.896 1 5 KJBFRM O=C([O-])C1CCN(c2cc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000027868344 561887987 /nfs/dbraw/zinc/88/79/87/561887987.db2.gz KYQSSJNBEZINDK-UHFFFAOYSA-N -1 0 547.456 4.655 1 5 KJBFRM O=[N+]([O-])c1cc(C(F)(F)F)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1NC[P@](=O)([O-])O ZINC000027879719 561888914 /nfs/dbraw/zinc/88/89/14/561888914.db2.gz IVNYGPBBGKWOCJ-UHFFFAOYSA-N -1 0 528.346 4.506 1 5 KJBFRM O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000027990908 561893081 /nfs/dbraw/zinc/89/30/81/561893081.db2.gz CROMEDKJJORRTJ-UHFFFAOYSA-N -1 0 581.653 4.735 1 5 KJBFRM CN(C)c1cccc2c1cccc2S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc([N+](=O)[O-])ccc32)C(=O)[O-])cc1 ZINC000028125050 561904806 /nfs/dbraw/zinc/90/48/06/561904806.db2.gz ICKYKEQZWPNRNE-MHZLTWQESA-N -1 0 649.703 4.709 1 5 KJBFRM CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4o3)cc2)cc1)C(=O)[O-] ZINC000028462838 561925692 /nfs/dbraw/zinc/92/56/92/561925692.db2.gz ZRKRXBQAESAFIY-DEOSSOPVSA-N -1 0 537.550 4.648 1 5 KJBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCc5ccc([N+](=O)[O-])cc5)s4)CC3)c(F)cc2c1=O ZINC000028527443 561932567 /nfs/dbraw/zinc/93/25/67/561932567.db2.gz YVFNNFNFAXGYNF-UHFFFAOYSA-N -1 0 582.639 4.552 1 5 KJBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCc5cccc([N+](=O)[O-])c5)s4)CC3)c(F)cc2c1=O ZINC000028527775 561932597 /nfs/dbraw/zinc/93/25/97/561932597.db2.gz RLCXPWUPPWBLBE-UHFFFAOYSA-N -1 0 582.639 4.552 1 5 KJBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCc5ccccc5[N+](=O)[O-])s4)CC3)c(F)cc2c1=O ZINC000028528807 561933311 /nfs/dbraw/zinc/93/33/11/561933311.db2.gz RXXIKDICWDAKNS-UHFFFAOYSA-N -1 0 582.639 4.552 1 5 KJBFRM C[C@@]([NH3+])(CCc1ccc(OCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1)COP(=O)([O-])[O-] ZINC000028567590 561936791 /nfs/dbraw/zinc/93/67/91/561936791.db2.gz GQKMKQZYHICVOC-RUZDIDTESA-N -1 0 565.564 4.722 1 5 KJBFRM CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)[O-])cc1 ZINC000028761235 561958104 /nfs/dbraw/zinc/95/81/04/561958104.db2.gz VTPGJVFIRNPJAL-UHFFFAOYSA-N -1 0 528.949 4.502 1 5 KJBFRM CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1 ZINC000028762089 561958331 /nfs/dbraw/zinc/95/83/31/561958331.db2.gz PJNDHFPBFSZSDO-UHFFFAOYSA-N -1 0 528.949 4.502 1 5 KJBFRM Cn1cc(C(=O)[O-])c(=O)c2c3cc(N4CCN(c5ccc(Cl)c(F)c5)CC4)c(Cl)c(F)c3ncc21 ZINC000028762201 561958429 /nfs/dbraw/zinc/95/84/29/561958429.db2.gz ZHQHUYDBFPQAEA-UHFFFAOYSA-N -1 0 519.335 4.697 1 5 KJBFRM O=C([O-])c1cn(C2CC2)c2nc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867385 561973571 /nfs/dbraw/zinc/97/35/71/561973571.db2.gz RQVSRGBYDLQANW-VWLOTQADSA-N -1 0 560.010 4.903 1 5 KJBFRM O=C([O-])c1cn(C2CC2)c2nc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867389 561973562 /nfs/dbraw/zinc/97/35/62/561973562.db2.gz RQVSRGBYDLQANW-RUZDIDTESA-N -1 0 560.010 4.903 1 5 KJBFRM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(c3ccc(Cl)c([N+](=O)[O-])c3)CCCO2)C(=O)[O-])cc1 ZINC000029313665 562012202 /nfs/dbraw/zinc/01/22/02/562012202.db2.gz NFMHJWOVOIOOTE-KMRXNPHXSA-N -1 0 554.983 4.750 1 5 KJBFRM CCCc1c(OCCCCCOc2cc3c(cc2[N+](=O)[O-])CC[C@H](C(=O)[O-])O3)ccc(C(C)=O)c1O ZINC000029544648 562029422 /nfs/dbraw/zinc/02/94/22/562029422.db2.gz NIRYJCLULPVMPA-JOCHJYFZSA-N -1 0 501.532 4.862 1 5 KJBFRM CCCc1c(OCCCCCOc2cc3c(cc2[N+](=O)[O-])CC[C@@H](C(=O)[O-])O3)ccc(C(C)=O)c1O ZINC000029544651 562029432 /nfs/dbraw/zinc/02/94/32/562029432.db2.gz NIRYJCLULPVMPA-QFIPXVFZSA-N -1 0 501.532 4.862 1 5 KJBFRM CN(C)Cc1ccc(CSCCNc2cc([N-]c3ncccc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000036286852 562054578 /nfs/dbraw/zinc/05/45/78/562054578.db2.gz FYRCWIJBSJSDHG-UHFFFAOYSA-N -1 0 517.524 4.550 1 5 KJBFRM Cc1onc(-c2ccc(CC(=O)[O-])cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000036757863 562061273 /nfs/dbraw/zinc/06/12/73/562061273.db2.gz HHKOUWVTKOVZSW-UHFFFAOYSA-N -1 0 527.839 4.666 1 5 KJBFRM O=[N+]([O-])c1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1[O-] ZINC000040781704 562079632 /nfs/dbraw/zinc/07/96/32/562079632.db2.gz WLDPZRVMYUESRE-NMNUPHIUSA-N -1 0 513.348 4.834 1 5 KJBFRM O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c([N+](=O)[O-])cc2c1=O ZINC000042806037 562089411 /nfs/dbraw/zinc/08/94/11/562089411.db2.gz NCGAGFBNJSANAA-UHFFFAOYSA-N -1 0 577.956 4.874 1 5 KJBFRM CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])cn2-c1ccc(F)cc1 ZINC000044281391 562653109 /nfs/dbraw/zinc/65/31/09/562653109.db2.gz HECVFHHCIUOYNZ-SANMLTNESA-N -1 0 558.566 4.755 1 5 KJBFRM CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])cn2-c1ccc(F)cc1 ZINC000044281394 562653082 /nfs/dbraw/zinc/65/30/82/562653082.db2.gz HECVFHHCIUOYNZ-AREMUKBSSA-N -1 0 558.566 4.755 1 5 KJBFRM Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)CC1 ZINC000044306208 562653656 /nfs/dbraw/zinc/65/36/56/562653656.db2.gz OMFAWRKHHVWVPP-UHFFFAOYSA-N -1 0 595.559 4.567 1 5 KJBFRM CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)cc21 ZINC000044405164 562656626 /nfs/dbraw/zinc/65/66/26/562656626.db2.gz ZMDOTOWUYLHRIF-UHFFFAOYSA-N -1 0 539.976 4.501 1 5 KJBFRM O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCN(Cc2ccc([O-])c([N+](=O)[O-])c2)C1 ZINC000049722594 562672219 /nfs/dbraw/zinc/67/22/19/562672219.db2.gz VXOPIGNHBPDYNO-IRPSRAIASA-N -1 0 611.655 4.922 1 5 KJBFRM O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCN(Cc2ccc([O-])c([N+](=O)[O-])c2)C1 ZINC000049722595 562672236 /nfs/dbraw/zinc/67/22/36/562672236.db2.gz VXOPIGNHBPDYNO-SVEHJYQDSA-N -1 0 611.655 4.922 1 5 KJBFRM CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc([O-])c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000049778189 562681027 /nfs/dbraw/zinc/68/10/27/562681027.db2.gz ILRBKIMZTBAVNG-NWWLCHBLSA-N -1 0 731.872 4.807 1 5 KJBFRM CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000049778295 562681148 /nfs/dbraw/zinc/68/11/48/562681148.db2.gz FFYUPIXBYQYESZ-NWWLCHBLSA-N -1 0 731.872 4.807 1 5 KJBFRM Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1 ZINC000049833458 562687795 /nfs/dbraw/zinc/68/77/95/562687795.db2.gz UBPWIAGZGAZLMX-UHFFFAOYSA-N -1 0 633.539 4.940 1 5 KJBFRM COc1cc(C=C2SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053243955 562696864 /nfs/dbraw/zinc/69/68/64/562696864.db2.gz SBRROUXYYZSLPL-CFRMEGHHSA-N -1 0 548.529 4.800 1 5 KJBFRM O=C([O-])c1cccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000058575117 562699592 /nfs/dbraw/zinc/69/95/92/562699592.db2.gz QBPZGYVYUHLYEE-IZZDOVSWSA-N -1 0 539.285 4.767 1 5 KJBFRM O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2cc(F)c([O-])c(F)c2)cc1 ZINC000064446834 562705290 /nfs/dbraw/zinc/70/52/90/562705290.db2.gz SHLRXFQXPWFZSW-UHFFFAOYSA-N -1 0 517.279 4.876 1 5 KJBFRM CCCCCN(C(=O)OC(C)(C)C)c1nc2c(ncn2CC(=O)[O-])c(Oc2cccc([N+](=O)[O-])c2)n1 ZINC000066078148 562710387 /nfs/dbraw/zinc/71/03/87/562710387.db2.gz PSBJWYASPICBBO-UHFFFAOYSA-N -1 0 500.512 4.543 1 5 KJBFRM CCCCCN(C(=O)OC(C)(C)C)c1nc2c(ncn2CC(=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2)n1 ZINC000066078149 562710392 /nfs/dbraw/zinc/71/03/92/562710392.db2.gz QBXXSFDNFHILBB-UHFFFAOYSA-N -1 0 500.512 4.543 1 5 KJBFRM COC1(c2cccc(CS(=O)(=O)[N-]c3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1 ZINC000066102938 562711530 /nfs/dbraw/zinc/71/15/30/562711530.db2.gz CGKQOPCAOCOGDW-UHFFFAOYSA-N -1 0 512.584 4.768 1 5 KJBFRM CCCCn1c(=O)c2cc3c(cc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)c4c(c21)OCO4)OCO3 ZINC000071296353 562717517 /nfs/dbraw/zinc/71/75/17/562717517.db2.gz SMMMUHJDSPJDNR-UHFFFAOYSA-N -1 0 505.367 4.724 1 5 KJBFRM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO[P@@](=O)([O-])Oc2ccc([N+](=O)[O-])cc2)ccc1O ZINC000072105192 562720721 /nfs/dbraw/zinc/72/07/21/562720721.db2.gz KPGFCKMSZZYQFS-GFOCBTRVSA-N -1 0 667.516 4.769 1 5 KJBFRM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO[P@@](=O)([O-])Oc2ccc([N+](=O)[O-])cc2)ccc1O ZINC000072105194 562720702 /nfs/dbraw/zinc/72/07/02/562720702.db2.gz KPGFCKMSZZYQFS-GDZAYFCTSA-N -1 0 667.516 4.769 1 5 KJBFRM CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)[O-])c(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000072118438 562723553 /nfs/dbraw/zinc/72/35/53/562723553.db2.gz JOIJCIQEDDKKFP-UHFFFAOYSA-N -1 0 581.647 4.900 1 5 KJBFRM COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(OC)c(OC)cc4c23)cc1OS(=O)(=O)[O-] ZINC000073258596 562737114 /nfs/dbraw/zinc/73/71/14/562737114.db2.gz OJZUQDQXQPHXHQ-UHFFFAOYSA-N -1 0 593.566 4.941 1 5 KJBFRM COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cccc(OCC(=O)[O-])c2)cc1OC ZINC000084712164 562750734 /nfs/dbraw/zinc/75/07/34/562750734.db2.gz LPFCTHKQDJQMKZ-RRPNLBNLSA-N -1 0 642.683 4.536 1 5 KJBFRM C[C@H](C(=O)N[C@@H](CCCNC(=O)c1cccc(OCC(=O)[O-])c1)C(=O)NCCc1cccc2c3cccc(CCC(N)=O)c3oc21)c1ccc([N+](=O)[O-])cc1 ZINC000095538531 562754902 /nfs/dbraw/zinc/75/49/02/562754902.db2.gz HSYLBAFDRMTESX-RBBQXQBVSA-N -1 0 751.793 4.533 1 5 KJBFRM C[C@@H](C(=O)N[C@@H](CCCNC(=O)c1cccc(OCC(=O)[O-])c1)C(=O)NCCc1cccc2c3cccc(CCC(N)=O)c3oc21)c1ccc([N+](=O)[O-])cc1 ZINC000095538532 562754903 /nfs/dbraw/zinc/75/49/03/562754903.db2.gz HSYLBAFDRMTESX-IANOAQMISA-N -1 0 751.793 4.533 1 5 KJBFRM Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000095591513 562775637 /nfs/dbraw/zinc/77/56/37/562775637.db2.gz USDXOHFOOSGWCT-UHFFFAOYSA-N -1 0 544.511 4.822 1 5 KJBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc(O)c5)n(-c5cccc([N+](=O)[O-])c5)c4=S)CC3)c(F)cc2c1=O ZINC000095597117 562777187 /nfs/dbraw/zinc/77/71/87/562777187.db2.gz DOBYLMUASBYODE-UHFFFAOYSA-N -1 0 657.684 4.951 1 5 KJBFRM C[C@H](C(=O)N[C@@H](CCCCNC(=O)c1cccc(OCC(=O)[O-])c1)C(=O)NCCc1cccc2c3cccc(CCC(N)=O)c3oc21)c1ccc([N+](=O)[O-])cc1 ZINC000095606950 562782545 /nfs/dbraw/zinc/78/25/45/562782545.db2.gz RIQBXCHITVYWBU-XDCSYDRFSA-N -1 0 765.820 4.923 1 5 KJBFRM C[C@@H](C(=O)N[C@@H](CCCCNC(=O)c1cccc(OCC(=O)[O-])c1)C(=O)NCCc1cccc2c3cccc(CCC(N)=O)c3oc21)c1ccc([N+](=O)[O-])cc1 ZINC000095606951 562782539 /nfs/dbraw/zinc/78/25/39/562782539.db2.gz RIQBXCHITVYWBU-GZGVDWRWSA-N -1 0 765.820 4.923 1 5 KJBFRM NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)Nc3ccc(-c4c5ccc([O-])cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)cc2)cc1 ZINC000095612330 562785407 /nfs/dbraw/zinc/78/54/07/562785407.db2.gz XQXLDTMLIZQSJA-UHFFFAOYSA-N -1 0 730.802 4.903 1 5 KJBFRM O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)cc2c1=O ZINC000101144398 562809450 /nfs/dbraw/zinc/80/94/50/562809450.db2.gz PNGGGOQGRYNGLH-UHFFFAOYSA-N -1 0 531.565 4.556 1 5 KJBFRM COc1cc2c(cc1OC)CN(c1cc3c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])c1sc4ccccc4n13)CC2 ZINC000101457054 562810821 /nfs/dbraw/zinc/81/08/21/562810821.db2.gz MPFBNKOFZYRMCP-UHFFFAOYSA-N -1 0 531.546 4.854 1 5 KJBFRM O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000102179566 562812868 /nfs/dbraw/zinc/81/28/68/562812868.db2.gz QKSBPMVIAMOHNM-UHFFFAOYSA-N -1 0 506.584 4.729 1 5 KJBFRM COc1c(NC(=O)[C@H]2CC[C@H](COc3ccc([N+](=O)[O-])cc3)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000103024886 562814075 /nfs/dbraw/zinc/81/40/75/562814075.db2.gz LUDYWEIXJWRJRZ-IYBDPMFKSA-N -1 0 553.543 4.914 1 5 KJBFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NC(=O)[C@H]3CC[C@H](COc4ccc([N+](=O)[O-])cc4)CC3)c(F)c21 ZINC000103026256 562814085 /nfs/dbraw/zinc/81/40/85/562814085.db2.gz JAIUTGUZLLRXAA-GASCZTMLSA-N -1 0 529.496 4.730 1 5 KJBFRM COc1c(NC(=O)[C@H]2CC[C@@H](COc3ccc([N+](=O)[O-])cc3)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000103027195 562814084 /nfs/dbraw/zinc/81/40/84/562814084.db2.gz LUDYWEIXJWRJRZ-WKILWMFISA-N -1 0 553.543 4.914 1 5 KJBFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NC(=O)[C@H]3CC[C@@H](COc4ccc([N+](=O)[O-])cc4)CC3)c(F)c21 ZINC000103028203 562814106 /nfs/dbraw/zinc/81/41/06/562814106.db2.gz JAIUTGUZLLRXAA-SHTZXODSSA-N -1 0 529.496 4.730 1 5 KJBFRM C[C@H]1COc2c(NC(=O)[C@H]3CC[C@H](COc4ccc([N+](=O)[O-])cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000103032515 562814124 /nfs/dbraw/zinc/81/41/24/562814124.db2.gz ZHJKVBZIJQONMF-HRCADAONSA-N -1 0 539.516 4.524 1 5 KJBFRM C[C@H]1COc2c(NC(=O)[C@H]3CC[C@@H](COc4ccc([N+](=O)[O-])cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000103032545 562814126 /nfs/dbraw/zinc/81/41/26/562814126.db2.gz ZHJKVBZIJQONMF-JYJNAYRXSA-N -1 0 539.516 4.524 1 5 KJBFRM COC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)cc1 ZINC000103169277 562814708 /nfs/dbraw/zinc/81/47/08/562814708.db2.gz ICABRSBWQMLMPB-CLMUKVTESA-N -1 0 504.520 4.995 1 5 KJBFRM COC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)cc1 ZINC000103169279 562814693 /nfs/dbraw/zinc/81/46/93/562814693.db2.gz ICABRSBWQMLMPB-DZSAKIAFSA-N -1 0 504.520 4.995 1 5 KJBFRM O=C1C=C([O-])C=C2OC(c3ccc(O)c(Oc4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])c3)C(=O)C(O)=C12 ZINC000103209298 562816600 /nfs/dbraw/zinc/81/66/00/562816600.db2.gz OTLVHHBUSMVVEW-UHFFFAOYSA-N -1 0 536.327 4.910 1 5 KJBFRM Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)[N-]N3C(=O)CS[C@@H]3c3ccc([N+](=O)[O-])cc3)nc12 ZINC000169307142 562853741 /nfs/dbraw/zinc/85/37/41/562853741.db2.gz HQHAOVRQZQDIGW-MUUNZHRXSA-N -1 0 551.588 4.618 1 5 KJBFRM Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)[N-]N3C(=O)CS[C@H]3c3ccc([N+](=O)[O-])cc3)nc12 ZINC000169307143 562853755 /nfs/dbraw/zinc/85/37/55/562853755.db2.gz HQHAOVRQZQDIGW-NDEPHWFRSA-N -1 0 551.588 4.618 1 5 KJBFRM O=C([O-])c1ccc2oc3ccc(OC[C@@H](O)CSc4ccc(Br)cc4)cc3c(=O)c2c1 ZINC000169321934 562856767 /nfs/dbraw/zinc/85/67/67/562856767.db2.gz WWPALHJCLPQMGK-OAHLLOKOSA-N -1 0 501.354 4.939 1 5 KJBFRM O=C([O-])c1ccc2oc3ccc(OC[C@H](O)CSc4ccc(Br)cc4)cc3c(=O)c2c1 ZINC000169321935 562856764 /nfs/dbraw/zinc/85/67/64/562856764.db2.gz WWPALHJCLPQMGK-HNNXBMFYSA-N -1 0 501.354 4.939 1 5 KJBFRM Cc1cc(C)cc(Cc2nc(SCc3ccc([N+](=O)[O-])cc3)[n-]c(=O)c2I)c1 ZINC000222019629 562879462 /nfs/dbraw/zinc/87/94/62/562879462.db2.gz OECNDUQCTBTKEL-UHFFFAOYSA-N -1 0 507.353 4.783 1 5 KJBFRM Cc1cc(C)cc(Cc2nc(SCCOc3ccc([N+](=O)[O-])cc3)[n-]c(=O)c2I)c1 ZINC000222021785 562879469 /nfs/dbraw/zinc/87/94/69/562879469.db2.gz WLFTXKCZWXKIEY-UHFFFAOYSA-N -1 0 537.379 4.661 1 5 KJBFRM C[N@@+]1([O-])CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)N=c2nc[n-]s2)C3)CC1 ZINC000261114315 717178926 /nfs/dbraw/zinc/17/89/26/717178926.db2.gz IMUYVWDPLGCJOK-JGCGQSQUSA-N -1 0 551.616 4.670 1 5 KJBFRM C[N@+]1([O-])CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)N=c2nc[n-]s2)C3)CC1 ZINC000261114316 717178993 /nfs/dbraw/zinc/17/89/93/717178993.db2.gz IMUYVWDPLGCJOK-YTTGMZPUSA-N -1 0 551.616 4.670 1 5 KJBFRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000299835111 562886741 /nfs/dbraw/zinc/88/67/41/562886741.db2.gz KLSKLERLBBOMFZ-GBIJUZDQSA-N -1 0 621.627 4.802 1 5 KJBFRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000299835113 562886668 /nfs/dbraw/zinc/88/66/68/562886668.db2.gz KLSKLERLBBOMFZ-JQTKYWOZSA-N -1 0 621.627 4.802 1 5 KJBFRM Cc1cccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)[N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)c1 ZINC000473151833 562901684 /nfs/dbraw/zinc/90/16/84/562901684.db2.gz RKJXISLZPZCUCS-YTMVLYRLSA-N -1 0 647.109 4.803 1 5 KJBFRM O=C(c1ccc(-c2cccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3[N+](=O)[O-])c2)s1)c1cccc(O)c1 ZINC000473152914 562901869 /nfs/dbraw/zinc/90/18/69/562901869.db2.gz XFNYGFHYWWCAAG-UHFFFAOYSA-N -1 0 525.520 4.969 1 5 KJBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccc([N+](=O)[O-])cc4)CC3)c(F)cc2c1=O ZINC000653700745 562907383 /nfs/dbraw/zinc/90/73/83/562907383.db2.gz VWPDASGYFFPLBC-UHFFFAOYSA-N -1 0 596.619 4.802 1 5 KJBFRM COc1ccc(Cc2nc(SCc3ccc([N+](=O)[O-])cc3)[n-]c(=O)c2I)cc1OC ZINC000653705363 562907711 /nfs/dbraw/zinc/90/77/11/562907711.db2.gz ZGLFDQFUINWPPQ-UHFFFAOYSA-N -1 0 539.351 4.595 1 5 KJBFRM COc1ccc(Cc2nc(SCc3ccccc3[N+](=O)[O-])[n-]c(=O)c2I)cc1OC ZINC000653714145 562908255 /nfs/dbraw/zinc/90/82/55/562908255.db2.gz BSYPBZARJJBENH-UHFFFAOYSA-N -1 0 539.351 4.595 1 5 KJBFRM CN(C)c1ccc2c(c1)[o+]c1cc(N(C)C)ccc1c2-c1ccc(NC(=S)NCc2cn(-c3cccc(S(N)(=O)=O)c3)nn2)cc1C(=O)[O-] ZINC000653794418 562912903 /nfs/dbraw/zinc/91/29/03/562912903.db2.gz MSMIKZJQAMFQAQ-UHFFFAOYSA-O -1 0 697.823 4.947 1 5 KJBFRM CC(C)CNC(=O)c1cccc2nc(-c3ccc(COC(=O)Cc4ccc([N+](=O)[O-])c([O-])c4)cc3)oc21 ZINC000653818550 562914038 /nfs/dbraw/zinc/91/40/38/562914038.db2.gz FYPVQGRIOBEEJN-UHFFFAOYSA-N -1 0 503.511 4.780 1 5 KJBFRM COc1ccc(-c2coc3cc([O-])c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c3c2=O)cc1OC ZINC000653891133 562917213 /nfs/dbraw/zinc/91/72/13/562917213.db2.gz HPVJWIGUQJWCAE-UHFFFAOYSA-N -1 0 502.475 4.973 1 5 KJBFRM COc1cc(-c2coc3cc([O-])c4c(=O)c(-c5cc(OC)c(OC)c(OC)c5)coc4c3c2=O)cc(OC)c1OC ZINC000653895748 562917373 /nfs/dbraw/zinc/91/73/73/562917373.db2.gz HFOKXCZXEIWCQE-UHFFFAOYSA-N -1 0 562.527 4.991 1 5 KJBFRM COc1cc(-c2coc3cc4occ(-c5cc(OC)c(OC)c(OC)c5)c(=O)c4c([O-])c3c2=O)cc(OC)c1OC ZINC000653905175 562917559 /nfs/dbraw/zinc/91/75/59/562917559.db2.gz OMSIKDZUZWAVDI-UHFFFAOYSA-N -1 0 562.527 4.991 1 5 KJBFRM COc1ccc(-c2coc3cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c4c([O-])c3c2=O)cc1OC ZINC000653905273 562917556 /nfs/dbraw/zinc/91/75/56/562917556.db2.gz WUAXVCKRZYKVOD-UHFFFAOYSA-N -1 0 502.475 4.973 1 5 KJBFRM