smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000001538425 561676868 /nfs/dbraw/zinc/67/68/68/561676868.db2.gz IMZGLRIYUYCKGL-GOSISDBHSA-N 0 0 536.463 0.867 1 0 KCAFRN CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000001538433 561676871 /nfs/dbraw/zinc/67/68/71/561676871.db2.gz SIITZOXNLYNJJD-CQSZACIVSA-N 0 0 502.446 0.465 1 0 KCAFRN O=c1c2cc(Br)ccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O ZINC000001619973 561677795 /nfs/dbraw/zinc/67/77/95/561677795.db2.gz BZOSWCMFYNRKAC-LJCCNALRSA-N 0 0 512.744 0.824 1 0 KCAFRN Cc1cccc(S(=O)(=O)N[C@@H](CNC(=O)C[C@@H]2C[C@H](c3ccc(C(N)=[NH2+])cc3)N(C)O2)C(=O)[O-])c1 ZINC000003916024 561684936 /nfs/dbraw/zinc/68/49/36/561684936.db2.gz RDKOBXHAOUMRJT-YSIASYRMSA-N 0 0 503.581 0.894 1 0 KCAFRN Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CC[NH2+]CC2)C3=O)C(=O)[O-])cc1 ZINC000003916590 561684996 /nfs/dbraw/zinc/68/49/96/561684996.db2.gz YLFFZEQHDMFOEC-NRFANRHFSA-N 0 0 546.650 0.589 1 0 in-vivo KCAFRN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc1ccc(C(N)=[NH2+])cc1)C(=O)N1CCOCC1 ZINC000003916840 561685153 /nfs/dbraw/zinc/68/51/53/561685153.db2.gz HJYRIDKVGSEITE-RXVVDRJESA-N 0 0 505.572 0.089 1 0 KCAFRN CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000003923326 561686148 /nfs/dbraw/zinc/68/61/48/561686148.db2.gz SEGJVTDZQVOHPV-OYBSRPNESA-N 0 0 680.865 0.400 1 0 KCAFRN O=C([O-])[C@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CC[NH2+]CC1)C2)NS(=O)(=O)c1cccnc1 ZINC000003928369 561687011 /nfs/dbraw/zinc/68/70/11/561687011.db2.gz FVGFTYFYGPWTIR-NRFANRHFSA-N 0 0 515.592 0.589 1 0 in-vivo KCAFRN O=S(=O)(c1ccccc1)C1CCN(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000003930508 561687420 /nfs/dbraw/zinc/68/74/20/561687420.db2.gz YFHYXENKDUPFSL-WVSUBDOOSA-N 0 0 524.987 0.356 1 0 KCAFRN O=C([O-])[C@H](CNC(=O)c1ccc(N2CCC[C@H](NC3=[NH+]CCCN3)C2)cc1)NS(=O)(=O)c1ccccc1 ZINC000003936576 561688685 /nfs/dbraw/zinc/68/86/85/561688685.db2.gz WPFBXGBKFBKHDX-UGKGYDQZSA-N 0 0 528.635 0.756 1 0 KCAFRN CC(C)[C@@H]1NC(=O)CNC(=O)COc2ccc(cc2)C[C@@H](C(=O)C(F)(F)C(=O)NCc2ccccc2)NC1=O ZINC000003939029 561689002 /nfs/dbraw/zinc/68/90/02/561689002.db2.gz FENHLDPCCNRQQC-REWPJTCUSA-N 0 0 544.555 0.884 1 0 KCAFRN O=C([O-])[C@H](CNC(=O)c1ccc(N2CCC(NC3=[NH+]CCCN3)CC2)c(F)c1)NS(=O)(=O)c1ccccc1 ZINC000003941509 561689306 /nfs/dbraw/zinc/68/93/06/561689306.db2.gz BGLLQJHWAUGNSA-NRFANRHFSA-N 0 0 546.625 0.895 1 0 KCAFRN CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)CCc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000003975719 561691896 /nfs/dbraw/zinc/69/18/96/561691896.db2.gz GMSZEJBNNRWGQS-KLBFRRHPSA-N 0 0 520.623 0.626 1 0 KCAFRN COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1OC ZINC000003982269 561692663 /nfs/dbraw/zinc/69/26/63/561692663.db2.gz HBIOMAPVVGQHSB-OALUTQOASA-N 0 0 533.607 0.652 1 0 KCAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@H](O)[C@H]1O ZINC000003995832 561693739 /nfs/dbraw/zinc/69/37/39/561693739.db2.gz HUJXGQILHAUCCV-ZUMXRPEOSA-N 0 0 510.292 0.408 1 0 KCAFRN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000004544280 560198527 /nfs/dbraw/zinc/19/85/27/560198527.db2.gz ZHUJMSMQIPIPTF-RKNIQEAPSA-N 0 0 569.659 0.226 1 0 in-vitro KCAFRN O=C(CNC(=O)c1cnc2ccccc2n1)NCCCNC(=O)CNC(=O)c1cnc2ccccc2n1 ZINC000004803679 561695450 /nfs/dbraw/zinc/69/54/50/561695450.db2.gz NPFCKCTWUHFXIG-UHFFFAOYSA-N 0 0 500.519 0.355 1 0 KCAFRN COC(=O)[C@H](Cc1c2ccccc2[nH]c1[C@@H]1Nc2ccccc2[C@H]1C[C@H](NC(=O)CNC(C)=O)C(=O)OC)NC(=O)CNC(C)=O ZINC000005581770 561697079 /nfs/dbraw/zinc/69/70/79/561697079.db2.gz NAYAKQBNRFHPQA-IURLTMSJSA-N 0 0 634.690 0.939 1 0 KCAFRN COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)cc1OC ZINC000005641937 291672173 /nfs/dbraw/zinc/67/21/73/291672173.db2.gz XOJVHLIYNSOZOO-GVBCRVNLSA-N 0 0 534.558 0.466 1 0 biogenic,in-vitro KCAFRN COC(=O)C(CCCCCCCC(C(=O)OC)=c1[nH]c2nnc(N)n2c1=O)=c1[nH]c2nnc(N)n2c1=O ZINC000005722750 561697650 /nfs/dbraw/zinc/69/76/50/561697650.db2.gz DRONGXZSDYCAPD-GHMZBOCLSA-N 0 0 514.503 0.496 1 0 KCAFRN COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000005732809 561697872 /nfs/dbraw/zinc/69/78/72/561697872.db2.gz WCQLZRUYDIAODY-DPAVQSFQSA-N 0 0 511.513 0.058 1 0 KCAFRN CSc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000005732824 561697921 /nfs/dbraw/zinc/69/79/21/561697921.db2.gz YTBQQRAVDCRVSX-SORZXXQLSA-N 0 0 599.644 0.703 1 0 KCAFRN COc1ccc2[nH]cc(CCNC(=O)[C@](O)(Cc3cn(C)c4ccccc34)[C@@]3(O)OC[C@@H](O)[C@H]3O)c2c1 ZINC000005733118 561697880 /nfs/dbraw/zinc/69/78/80/561697880.db2.gz MVDWOYKWVHMCGC-RSQMYVMBSA-N 0 0 509.559 0.741 1 0 KCAFRN COc1ccc2[nH]cc(CCNC(=O)[C@](O)(Cc3cn(C)c4ccccc34)[C@@]3(O)OC[C@@H](O)[C@@H]3O)c2c1 ZINC000005733126 561697863 /nfs/dbraw/zinc/69/78/63/561697863.db2.gz MVDWOYKWVHMCGC-PTJMHOJZSA-N 0 0 509.559 0.741 1 0 KCAFRN Cc1ccc(S(=O)(=O)N2CCN(CCO)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(CCO)CC2)cc1 ZINC000005822386 561698678 /nfs/dbraw/zinc/69/86/78/561698678.db2.gz LSUNYLPUFMGRRD-UHFFFAOYSA-N 0 0 568.762 0.587 1 0 KCAFRN COC(=O)[C@H]1Cc2c3ccccc3[nH]c2-c2[nH]c3ccccc3c2C[C@@H](NC(C)=O)C(=O)NCC(=O)NCC(=O)N1 ZINC000005848110 561699488 /nfs/dbraw/zinc/69/94/88/561699488.db2.gz USZAAVFAAQGNLS-DHIUTWEWSA-N 0 0 558.595 0.810 1 0 KCAFRN COC(=O)[C@H]1Cc2c3ccccc3[nH]c2-c2[nH]c3ccccc3c2C[C@H](NC(C)=O)C(=O)NCC(=O)NCC(=O)N1 ZINC000005848115 561699489 /nfs/dbraw/zinc/69/94/89/561699489.db2.gz USZAAVFAAQGNLS-XZOQPEGZSA-N 0 0 558.595 0.810 1 0 KCAFRN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2-c2[nH]c3ccccc3c2C[C@@H](NC(C)=O)C(=O)NCC(=O)NCC(=O)N1 ZINC000005848120 561699478 /nfs/dbraw/zinc/69/94/78/561699478.db2.gz USZAAVFAAQGNLS-PKTZIBPZSA-N 0 0 558.595 0.810 1 0 KCAFRN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2-c2[nH]c3ccccc3c2C[C@H](NC(C)=O)C(=O)NCC(=O)NCC(=O)N1 ZINC000005848123 561699494 /nfs/dbraw/zinc/69/94/94/561699494.db2.gz USZAAVFAAQGNLS-GOTSBHOMSA-N 0 0 558.595 0.810 1 0 KCAFRN CSC1=NN(C(C)=O)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S1 ZINC000005855846 561699870 /nfs/dbraw/zinc/69/98/70/561699870.db2.gz FLSLWVRSSSRFCO-NNIGNNQHSA-N 0 0 536.581 0.832 1 0 KCAFRN COc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(OC(C)=O)cc(=O)oc2n1 ZINC000005886345 561699938 /nfs/dbraw/zinc/69/99/38/561699938.db2.gz ZGGFPBNHOPPYJT-DJIOSBNXSA-N 0 0 581.487 0.012 1 0 KCAFRN CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C=CO[C@@H]2COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21 ZINC000006002893 561700953 /nfs/dbraw/zinc/70/09/53/561700953.db2.gz DJEXDNPNURAIBY-ZUFCDVJMSA-N 0 0 516.496 0.519 1 0 KCAFRN CNC(=O)[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000008034966 561704281 /nfs/dbraw/zinc/70/42/81/561704281.db2.gz HUJXGQILHAUCCV-HNSFDTNUSA-N 0 0 510.292 0.408 1 0 KCAFRN COc1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000008035271 561704256 /nfs/dbraw/zinc/70/42/56/561704256.db2.gz LEQAKWQJCITZNK-SUWTVPIOSA-N 0 0 563.625 0.755 1 0 KCAFRN C[C@@H]1/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@H]2O[C@@H](C=C[C@@H]2O)[C@H](C)/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@H]2O[C@H]1C=C[C@@H]2O ZINC000008035578 561704510 /nfs/dbraw/zinc/70/45/10/561704510.db2.gz WYJYKKTVOGEOTF-HDBIUNITSA-N 0 0 590.670 0.630 1 0 KCAFRN CNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@@H](O)[C@@H]1O ZINC000008036027 561704988 /nfs/dbraw/zinc/70/49/88/561704988.db2.gz HUJXGQILHAUCCV-NUXNZHGMSA-N 0 0 510.292 0.408 1 0 KCAFRN CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)C1CCCCC1 ZINC000010743305 561709507 /nfs/dbraw/zinc/70/95/07/561709507.db2.gz IYQLFUUOCVSVEW-NJRQHTIISA-N 0 0 636.791 0.905 1 0 KCAFRN CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)C1CCCCC1 ZINC000010743306 561709504 /nfs/dbraw/zinc/70/95/04/561709504.db2.gz IYQLFUUOCVSVEW-TWVZQSRDSA-N 0 0 636.791 0.905 1 0 KCAFRN CC(C)(C)OC(=O)CCc1ccc(CCNc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cc1 ZINC000012405508 561710687 /nfs/dbraw/zinc/71/06/87/561710687.db2.gz PQLZDZIUPUIXKK-UGTJMOTHSA-N 0 0 514.583 0.949 1 0 KCAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000012405576 561710679 /nfs/dbraw/zinc/71/06/79/561710679.db2.gz DVCZFHQLDLXEIA-QCUYGVNKSA-N 0 0 524.319 0.798 1 0 KCAFRN Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I ZINC000012405714 561710676 /nfs/dbraw/zinc/71/06/76/561710676.db2.gz MPIIQNVLVJWSSQ-SCFUHWHPSA-N 0 0 512.308 0.279 1 0 KCAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NC)nc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000012405717 561710634 /nfs/dbraw/zinc/71/06/34/561710634.db2.gz BIODKXDSJHUVJY-MOROJQBDSA-N 0 0 539.334 0.450 1 0 KCAFRN COCCn1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21 ZINC000012405741 561710758 /nfs/dbraw/zinc/71/07/58/561710758.db2.gz WUQUNKBQYOMOFM-IMIIHFCZSA-N 0 0 521.578 0.980 1 0 KCAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccccc2I)[C@H](O)[C@@H]1O ZINC000012405937 561710828 /nfs/dbraw/zinc/71/08/28/561710828.db2.gz SLAYZSBZIQCXJL-MOROJQBDSA-N 0 0 553.317 0.830 1 0 KCAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000012405938 561710909 /nfs/dbraw/zinc/71/09/09/561710909.db2.gz ZEJDJQGKBUDLFZ-MOROJQBDSA-N 0 0 553.317 0.830 1 0 KCAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(I)cc2)[C@H](O)[C@@H]1O ZINC000012405939 561710855 /nfs/dbraw/zinc/71/08/55/561710855.db2.gz YGSZHYCGCPGAGX-MOROJQBDSA-N 0 0 553.317 0.830 1 0 KCAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2cccc(Br)c2)[C@H](O)[C@@H]1O ZINC000012405941 561710858 /nfs/dbraw/zinc/71/08/58/561710858.db2.gz XBMPRSDESCNSFX-MOROJQBDSA-N 0 0 506.317 0.988 1 0 KCAFRN NC(=[NH2+])NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)C(F)(F)F ZINC000013436208 561711855 /nfs/dbraw/zinc/71/18/55/561711855.db2.gz BKQXDZBHWSPZNX-CVEARBPZSA-N 0 0 506.551 0.407 1 0 KCAFRN C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(C(=O)N(C)C)c3)[C@H]12 ZINC000013471537 561713927 /nfs/dbraw/zinc/71/39/27/561713927.db2.gz MVHFMMSPUWKBSA-FCRQHZQGSA-N 0 0 516.620 0.926 1 0 KCAFRN Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c2nc(-c3ccco3)nn21 ZINC000013471749 561714107 /nfs/dbraw/zinc/71/41/07/561714107.db2.gz CNEVAKTYBKERIS-UHFFFAOYSA-N 0 0 512.552 0.534 1 0 KCAFRN NC(=[NH2+])c1ccc(CC(=O)C(=O)[O-])c(OC[C@@H](CC(=O)[O-])NC(=O)C2CCN(c3cc[nH+]cc3)CC2)c1 ZINC000013518276 561716886 /nfs/dbraw/zinc/71/68/86/561716886.db2.gz BXHBWDXLNJGOCW-GOSISDBHSA-N 0 0 511.535 0.817 1 0 KCAFRN COc1ccc(OC)c(S(=O)(=O)[N-]N2CCO[C@@H](CC(=O)NCc3ccc(C(N)=[NH2+])cc3)C2=O)c1 ZINC000013526824 561717275 /nfs/dbraw/zinc/71/72/75/561717275.db2.gz JYDLAUUTAWZABB-SFHVURJKSA-N 0 0 505.553 0.115 1 0 KCAFRN COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000013527921 561717414 /nfs/dbraw/zinc/71/74/14/561717414.db2.gz GLEKDCYUGXACTA-WSMBLCCSSA-N 0 0 522.521 0.212 1 0 KCAFRN CCn1nnc([C@H]2O[C@@H](n3cnc4c3nc(N[C@H](CO)Cc3ccc(Cl)cc3)nc4N)[C@H](O)[C@@H]2O)n1 ZINC000013581394 561720076 /nfs/dbraw/zinc/72/00/76/561720076.db2.gz OURJBCKOCLXZST-NIQZGXKPSA-N 0 0 516.950 0.076 1 0 KCAFRN CNc1nc(-n2cc(C(=O)NCc3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013582902 561720158 /nfs/dbraw/zinc/72/01/58/561720158.db2.gz NVYOVCWFMVMAKW-VGKBRBPRSA-N 0 0 514.930 0.249 1 0 KCAFRN CNc1nc(-n2cc(C(=O)NCc3ccc(Cl)cc3)cn2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013582905 561720129 /nfs/dbraw/zinc/72/01/29/561720129.db2.gz NVYOVCWFMVMAKW-OILHZVAOSA-N 0 0 514.930 0.249 1 0 KCAFRN CCCCc1ccc(COC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000013601506 561721459 /nfs/dbraw/zinc/72/14/59/561721459.db2.gz CYACTKCAWJIQBE-UHFFFAOYSA-N 0 0 518.592 0.382 1 0 KCAFRN CC(=O)OCCN1C(=O)c2c(c(N3CCOCC3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)C1=O ZINC000013644567 561722465 /nfs/dbraw/zinc/72/24/65/561722465.db2.gz JUNMONHKSYYEGL-UHFFFAOYSA-N 0 0 518.548 0.251 1 0 KCAFRN CC(C)(C)[C@H]([NH2+]CCc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000013745681 561726701 /nfs/dbraw/zinc/72/67/01/561726701.db2.gz YEEXWMGDSDJZCX-JAXLGGSGSA-N 0 0 512.611 0.745 1 0 KCAFRN CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013746989 561726865 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ZINC000025985971 561764275 /nfs/dbraw/zinc/76/42/75/561764275.db2.gz RMFBRTUWKVBHBU-DQEYMECFSA-N 0 0 670.766 0.784 1 0 KCAFRN CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 ZINC000025986075 561764231 /nfs/dbraw/zinc/76/42/31/561764231.db2.gz BIIUYOCHFKDREW-OALUTQOASA-N 0 0 515.588 0.826 1 0 KCAFRN CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 ZINC000025986083 561764221 /nfs/dbraw/zinc/76/42/21/561764221.db2.gz BIIUYOCHFKDREW-RBUKOAKNSA-N 0 0 515.588 0.826 1 0 KCAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCN2CCOCC2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025987263 561764363 /nfs/dbraw/zinc/76/43/63/561764363.db2.gz GENBPMUXYQPOPS-BJKOFHAPSA-N 0 0 614.721 0.528 1 0 KCAFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCN2CCOCC2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025987276 561764366 /nfs/dbraw/zinc/76/43/66/561764366.db2.gz GENBPMUXYQPOPS-ZEQRLZLVSA-N 0 0 614.721 0.528 1 0 KCAFRN 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USIWPAZLXOJIMF-GOTSBHOMSA-N 0 0 658.613 0.879 1 0 KCAFRN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@@H](O)[C@@H](O)C2)OC1=O ZINC000026147063 561767305 /nfs/dbraw/zinc/76/73/05/561767305.db2.gz QDIKJNAKIBUDPQ-XJHZBCOISA-N 0 0 713.833 0.461 1 0 KCAFRN CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026150903 561767703 /nfs/dbraw/zinc/76/77/03/561767703.db2.gz DZACSGLWVJJFJL-CQJMVLFOSA-N 0 0 635.722 0.001 1 0 KCAFRN CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH3+] ZINC000026162883 561768717 /nfs/dbraw/zinc/76/87/17/561768717.db2.gz CXNFPROZKYIEPE-FWEHEUNISA-N 0 0 649.749 0.343 1 0 KCAFRN CCC[C@@H]1C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C[NH3+])C1 ZINC000026163765 561768953 /nfs/dbraw/zinc/76/89/53/561768953.db2.gz OGWBASUUCLOVLN-XBTMSFKCSA-N 0 0 661.760 0.343 1 0 KCAFRN CCC[C@H]1C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C[NH3+])C1 ZINC000026163773 561768897 /nfs/dbraw/zinc/76/88/97/561768897.db2.gz OGWBASUUCLOVLN-OZDPOCAXSA-N 0 0 661.760 0.343 1 0 KCAFRN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)CCCC[C@H]1O)C(=O)[O-] ZINC000026164081 561768908 /nfs/dbraw/zinc/76/89/08/561768908.db2.gz UBYPEAFMSXTETH-LDTXEAIHSA-N 0 0 639.750 0.511 1 0 KCAFRN CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1 ZINC000026164467 561768912 /nfs/dbraw/zinc/76/89/12/561768912.db2.gz RJCZZWVQJFBXBP-SLFFLAALSA-N 0 0 561.636 0.630 1 0 KCAFRN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)CCC[C@@H]1O)C(=O)[O-] ZINC000026165848 561769233 /nfs/dbraw/zinc/76/92/33/561769233.db2.gz NFIKZROQWRUGJB-MEBNVULWSA-N 0 0 625.723 0.121 1 0 KCAFRN 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561830241 /nfs/dbraw/zinc/83/02/41/561830241.db2.gz UKAUMXJAEWTQAA-MRXNPFEDSA-N 0 0 520.612 0.968 1 0 KCAFRN Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)N[C@H]1CCc2c(sc(=N)n2N)C1 ZINC000026968752 561830233 /nfs/dbraw/zinc/83/02/33/561830233.db2.gz UKAUMXJAEWTQAA-INIZCTEOSA-N 0 0 520.612 0.968 1 0 KCAFRN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026968878 561830214 /nfs/dbraw/zinc/83/02/14/561830214.db2.gz UWYNLJBVGHKGPT-FWEHEUNISA-N 0 0 679.775 1.000 1 0 KCAFRN Cc1cccc(C)c1C[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026971503 561830469 /nfs/dbraw/zinc/83/04/69/561830469.db2.gz CFAAVEWLIQGTCN-GVAUOCQISA-N 0 0 583.686 0.454 1 0 KCAFRN CC(C)[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)C(C)C ZINC000026987101 561832152 /nfs/dbraw/zinc/83/21/52/561832152.db2.gz YHKZDBALMCNUQR-VSDRLFPDSA-N 0 0 752.954 0.109 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)CCCNC(=O)[C@@H]([NH3+])C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026990808 561832512 /nfs/dbraw/zinc/83/25/12/561832512.db2.gz JHBLQYOISAVNCO-RLJRYAMCSA-N 0 0 575.707 0.906 1 0 KCAFRN Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026990816 561832561 /nfs/dbraw/zinc/83/25/61/561832561.db2.gz CFAAVEWLIQGTCN-SDHOMARFSA-N 0 0 583.686 0.454 1 0 KCAFRN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)[O-] ZINC000027082347 561835337 /nfs/dbraw/zinc/83/53/37/561835337.db2.gz YFFIDNWSAVHIRP-FKBYEOEOSA-N 0 0 522.606 0.851 1 0 KCAFRN O=C(CN1CCOCC1)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O ZINC000027090359 561837165 /nfs/dbraw/zinc/83/71/65/561837165.db2.gz VHQDLHBRAXSVRG-ODRDEDCPSA-N 0 0 707.832 0.987 1 0 KCAFRN 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/nfs/dbraw/zinc/84/21/82/561842182.db2.gz MLUMSZGAWGBYFW-TUFLPTIASA-N 0 0 532.667 0.470 1 0 KCAFRN CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[NH3+] ZINC000027184608 561842289 /nfs/dbraw/zinc/84/22/89/561842289.db2.gz RWQOGEKAEWOOPX-LJWNLINESA-N 0 0 663.776 0.734 1 0 KCAFRN O=C(CN1CCN(CCO)CC1)Nc1nc2cc3nc(NC(=O)CN4CCN(CCO)CC4)sc3cc2s1 ZINC000027190145 561843385 /nfs/dbraw/zinc/84/33/85/561843385.db2.gz MOYWCJRMPOBIIK-UHFFFAOYSA-N 0 0 562.722 0.003 1 0 KCAFRN CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)[NH3+] ZINC000027194320 561844084 /nfs/dbraw/zinc/84/40/84/561844084.db2.gz OGFFQKVUKZRKOO-BNXKOEPGSA-N 0 0 663.776 0.732 1 0 KCAFRN CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)/C=C/c2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027194824 561844061 /nfs/dbraw/zinc/84/40/61/561844061.db2.gz DUVKBHALABIKCC-VTJPWBDESA-N 0 0 518.607 0.706 1 0 KCAFRN CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)/C=C/c2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027194831 561844039 /nfs/dbraw/zinc/84/40/39/561844039.db2.gz DUVKBHALABIKCC-KBZVMCEKSA-N 0 0 518.607 0.706 1 0 KCAFRN CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)CCc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027198091 561844633 /nfs/dbraw/zinc/84/46/33/561844633.db2.gz GMSZEJBNNRWGQS-BFPLCDJRSA-N 0 0 520.623 0.626 1 0 KCAFRN CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)C2CCCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027199165 561844831 /nfs/dbraw/zinc/84/48/31/561844831.db2.gz WVBCPGHNPRXEFS-CXTCNRHZSA-N 0 0 512.644 0.963 1 0 KCAFRN CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027199171 561844805 /nfs/dbraw/zinc/84/48/05/561844805.db2.gz WVBCPGHNPRXEFS-PUEHEKDZSA-N 0 0 512.644 0.963 1 0 KCAFRN CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027201509 561845177 /nfs/dbraw/zinc/84/51/77/561845177.db2.gz OBRPRASYFHNMQE-JOUWHFIVSA-N 0 0 506.596 0.236 1 0 KCAFRN CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027201515 561845188 /nfs/dbraw/zinc/84/51/88/561845188.db2.gz OBRPRASYFHNMQE-CFJYATSMSA-N 0 0 506.596 0.236 1 0 KCAFRN CNC(=O)[C@H](CCSC)NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NC ZINC000027202589 561845314 /nfs/dbraw/zinc/84/53/14/561845314.db2.gz QKOHIDSYPASIDZ-BQXGFVACSA-N 0 0 678.874 0.847 1 0 KCAFRN CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)CC2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027203438 561845529 /nfs/dbraw/zinc/84/55/29/561845529.db2.gz YGCAQWYGSFROFD-JOUWHFIVSA-N 0 0 512.644 0.963 1 0 KCAFRN CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)CC2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027203441 561845523 /nfs/dbraw/zinc/84/55/23/561845523.db2.gz YGCAQWYGSFROFD-CFJYATSMSA-N 0 0 512.644 0.963 1 0 KCAFRN CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027204516 561845688 /nfs/dbraw/zinc/84/56/88/561845688.db2.gz LCVYCCGSRMTKOI-LAGMNFORSA-N 0 0 682.888 0.667 1 0 KCAFRN CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027204523 561845717 /nfs/dbraw/zinc/84/57/17/561845717.db2.gz LCVYCCGSRMTKOI-MJZFBSQESA-N 0 0 682.888 0.667 1 0 KCAFRN COc1ccc(S(=O)(=O)NCC[C@H]([NH2+][C@@H](CCc2ccccc2)C(=O)N2CCN(S(C)(=O)=O)CC2)C(=O)[O-])cc1 ZINC000027299400 561848730 /nfs/dbraw/zinc/84/87/30/561848730.db2.gz APIRPAHYNXCYPW-ZEQRLZLVSA-N 0 0 596.728 0.512 1 0 KCAFRN COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)[O-])=NO2)C[C@H]1CNc1[nH]cc[nH+]1 ZINC000027299613 561848779 /nfs/dbraw/zinc/84/87/79/561848779.db2.gz UWPKDZSNCCHXJT-KMEZTADASA-N 0 0 591.647 0.651 1 0 KCAFRN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@@H](C)O)C(=O)[O-] ZINC000027299713 561848765 /nfs/dbraw/zinc/84/87/65/561848765.db2.gz LMZKZNPWWIWFRK-XQOKKZIDSA-N 0 0 712.845 0.118 1 0 KCAFRN NC(=[NH2+])N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)[O-])CC2)C1 ZINC000027307659 561849899 /nfs/dbraw/zinc/84/98/99/561849899.db2.gz NQOHHJZMUHGHGS-MBSDFSHPSA-N 0 0 572.688 0.922 1 0 KCAFRN NC(=[NH2+])N1CCC[C@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)[O-])CC2)C1 ZINC000027307666 561849852 /nfs/dbraw/zinc/84/98/52/561849852.db2.gz NQOHHJZMUHGHGS-JPYJTQIMSA-N 0 0 572.688 0.922 1 0 KCAFRN CN(CC(=O)[O-])C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(N)=[NH2+])C1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000027309191 561850373 /nfs/dbraw/zinc/85/03/73/561850373.db2.gz CWGSMPMUFUDPTQ-JXFKEZNVSA-N 0 0 532.623 0.141 1 0 KCAFRN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCc3c[nH]c(N)[nH+]3)C2)C(=O)[O-])c(C)c1 ZINC000027312918 561851086 /nfs/dbraw/zinc/85/10/86/561851086.db2.gz NQIDSPULBQYTFY-WMZOPIPTSA-N 0 0 506.585 0.933 1 0 KCAFRN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCc3c[nH]c(N)[nH+]3)C2)C(=O)[O-])c(C)c1 ZINC000027312925 561851069 /nfs/dbraw/zinc/85/10/69/561851069.db2.gz NQIDSPULBQYTFY-AEFFLSMTSA-N 0 0 506.585 0.933 1 0 KCAFRN COc1ccc(OC)c(S(=O)(=O)[N-]N2CCO[C@H](CC(=O)NCc3ccc(C(N)=[NH2+])cc3)C2=O)c1 ZINC000027316802 561851755 /nfs/dbraw/zinc/85/17/55/561851755.db2.gz JYDLAUUTAWZABB-GOSISDBHSA-N 0 0 505.553 0.115 1 0 KCAFRN CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000027326649 561853832 /nfs/dbraw/zinc/85/38/32/561853832.db2.gz DOSWSCJFUAOMGE-RTBURBONSA-N 0 0 583.646 0.392 1 0 KCAFRN CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000027326654 561853803 /nfs/dbraw/zinc/85/38/03/561853803.db2.gz DOSWSCJFUAOMGE-RBUKOAKNSA-N 0 0 583.646 0.392 1 0 KCAFRN CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000027326659 561853830 /nfs/dbraw/zinc/85/38/30/561853830.db2.gz DOSWSCJFUAOMGE-MOPGFXCFSA-N 0 0 583.646 0.392 1 0 KCAFRN CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000027326664 561853807 /nfs/dbraw/zinc/85/38/07/561853807.db2.gz DOSWSCJFUAOMGE-OALUTQOASA-N 0 0 583.646 0.392 1 0 KCAFRN COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F ZINC000027327200 561853981 /nfs/dbraw/zinc/85/39/81/561853981.db2.gz RGSIFPCCTSSAKZ-CAMMJAKZSA-N 0 0 570.565 0.799 1 0 KCAFRN COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC)C(C)C ZINC000027329714 561854546 /nfs/dbraw/zinc/85/45/46/561854546.db2.gz CCUSXDIMFHXKJJ-IPJJNNNSSA-N 0 0 517.579 0.541 1 0 KCAFRN CC(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C ZINC000027331671 561855133 /nfs/dbraw/zinc/85/51/33/561855133.db2.gz DORYEHIVUYWMHP-MBGYTDRXSA-N 0 0 551.607 0.667 1 0 KCAFRN CC(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)C ZINC000027331673 561855159 /nfs/dbraw/zinc/85/51/59/561855159.db2.gz DORYEHIVUYWMHP-VKZRIFJHSA-N 0 0 551.607 0.667 1 0 KCAFRN Nc1nc2c(ncn2CCCCO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(OCc2cc(Br)cs2)n1 ZINC000027407921 561855864 /nfs/dbraw/zinc/85/58/64/561855864.db2.gz FKNVITRGGGMBSI-NRLVLPFVSA-N 0 0 560.427 0.408 1 0 KCAFRN Nc1nc2c(ncn2CCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(OCc2cc(Br)cs2)n1 ZINC000027407926 561855869 /nfs/dbraw/zinc/85/58/69/561855869.db2.gz FKNVITRGGGMBSI-MNWSSHAISA-N 0 0 560.427 0.408 1 0 KCAFRN Nc1nc2c(ncn2CCCCO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(OCc2cc(Br)cs2)n1 ZINC000027407931 561855899 /nfs/dbraw/zinc/85/58/99/561855899.db2.gz FKNVITRGGGMBSI-UWTXTQQISA-N 0 0 560.427 0.408 1 0 KCAFRN Nc1nc2c(ncn2CCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(OCc2cc(Br)cs2)n1 ZINC000027407936 561855880 /nfs/dbraw/zinc/85/58/80/561855880.db2.gz FKNVITRGGGMBSI-OREGDWJXSA-N 0 0 560.427 0.408 1 0 KCAFRN O=C([C@@H](O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027413756 561856825 /nfs/dbraw/zinc/85/68/25/561856825.db2.gz JNUIBEKJNMYQDH-APWZRJJASA-N 0 0 557.528 0.741 1 0 KCAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)(C)C)C(C)C ZINC000027414754 561856949 /nfs/dbraw/zinc/85/69/49/561856949.db2.gz JKDYLCSAVVWVSX-ZFZWDLNGSA-N 0 0 537.580 0.277 1 0 KCAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)(C)C)C(C)C ZINC000027414756 561856927 /nfs/dbraw/zinc/85/69/27/561856927.db2.gz JKDYLCSAVVWVSX-NQZOLGFYSA-N 0 0 537.580 0.277 1 0 KCAFRN CCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)C(F)(F)F ZINC000027415915 561857060 /nfs/dbraw/zinc/85/70/60/561857060.db2.gz SILVVKZWHAZWME-OHFALNGGSA-N 0 0 523.553 0.064 1 0 KCAFRN CCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)C(F)(F)F ZINC000027415921 561857075 /nfs/dbraw/zinc/85/70/75/561857075.db2.gz SILVVKZWHAZWME-OTRWWLKZSA-N 0 0 523.553 0.064 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)[O-] ZINC000027421851 561857820 /nfs/dbraw/zinc/85/78/20/561857820.db2.gz LYCGVYPLPDYJMR-CADLLZAKSA-N 0 0 597.713 0.862 1 0 KCAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000027423494 561858095 /nfs/dbraw/zinc/85/80/95/561858095.db2.gz ZEXZJSKPJBDGIE-MCEBTLFFSA-N 0 0 708.776 0.850 1 0 KCAFRN NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027424225 561858121 /nfs/dbraw/zinc/85/81/21/561858121.db2.gz CGOGXLJDRVXUNT-SYKYGTKKSA-N 0 0 699.765 0.149 1 0 KCAFRN CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027424802 561858231 /nfs/dbraw/zinc/85/82/31/561858231.db2.gz LNSMKXDNTSZAAW-RYIFMDQWSA-N 0 0 641.770 0.454 1 0 KCAFRN CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027424807 561858278 /nfs/dbraw/zinc/85/82/78/561858278.db2.gz SVNZMJDUENFLAV-XRKIENNPSA-N 0 0 627.743 0.064 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027425185 561858255 /nfs/dbraw/zinc/85/82/55/561858255.db2.gz IXAJTBDPILRVQZ-QSJIROHFSA-N 0 0 569.659 0.226 1 0 KCAFRN C[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027425189 561858198 /nfs/dbraw/zinc/85/81/98/561858198.db2.gz KNYSQSZJKVSNPN-YQMHAVPBSA-N 0 0 603.676 0.423 1 0 KCAFRN COC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C1=O ZINC000027431565 561859293 /nfs/dbraw/zinc/85/92/93/561859293.db2.gz RLABUMREMUQKGL-VJIOPBFVSA-N 0 0 624.739 0.919 1 0 KCAFRN O=C(NC1CC1)[C@H]1O[C@H](n2cnc3c2ncnc3NCCc2cn(CCN3CCOCC3)c3ccccc23)[C@H](O)[C@@H]1O ZINC000027433944 561859772 /nfs/dbraw/zinc/85/97/72/561859772.db2.gz ZFQSSPPDZXAZRM-JLMYGFKKSA-N 0 0 576.658 0.666 1 0 KCAFRN CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027434627 561859881 /nfs/dbraw/zinc/85/98/81/561859881.db2.gz ZRXOHTRRAGYECH-FYQRJBHISA-N 0 0 596.729 0.739 1 0 KCAFRN NC(=[NH2+])c1ccc2oc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)[O-])cc2c1 ZINC000027438775 561860423 /nfs/dbraw/zinc/86/04/23/561860423.db2.gz LSMPPNWISBTMIU-INIZCTEOSA-N 0 0 627.417 0.989 1 0 KCAFRN CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027442151 561860997 /nfs/dbraw/zinc/86/09/97/561860997.db2.gz LWIZQHMDGMHYRJ-YTFSRNRJSA-N 0 0 520.590 0.178 1 0 KCAFRN CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027442992 561860981 /nfs/dbraw/zinc/86/09/81/561860981.db2.gz OCURDSFJZGMSIH-BEVIMSPHSA-N 0 0 600.680 0.383 1 0 KCAFRN O=C1NCC[C@@]12O[C@@H](n1cnc3c1ncnc3NCc1cccc(I)c1)[C@H](O)[C@@H]2O ZINC000027517859 561861619 /nfs/dbraw/zinc/86/16/19/561861619.db2.gz GFHAZFGYXHKHAK-AHMDFLBRSA-N 0 0 522.303 0.552 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@H](C)O)[C@@H](C)CC ZINC000027527118 561866689 /nfs/dbraw/zinc/86/66/89/561866689.db2.gz KNZNEBJKRKXBAJ-SVXZROCYSA-N 0 0 672.865 0.596 1 0 KCAFRN CC(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C ZINC000027547137 561867051 /nfs/dbraw/zinc/86/70/51/561867051.db2.gz OASCZSYQXLANHW-PRALLKGPSA-N 0 0 673.812 0.472 1 0 KCAFRN NC(=[NH2+])NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)[O-])NS(=O)(=O)c1ccc2ccccc2c1 ZINC000027547813 561867217 /nfs/dbraw/zinc/86/72/17/561867217.db2.gz PZYOQLZCPIZDBR-RTWAWAEBSA-N 0 0 546.650 0.722 1 0 KCAFRN NC(=[NH2+])NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NS(=O)(=O)c1ccc2ccccc2c1 ZINC000027550916 561867901 /nfs/dbraw/zinc/86/79/01/561867901.db2.gz XPQGVDMHUVSLAN-PMACEKPBSA-N 0 0 532.623 0.332 1 0 KCAFRN NC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027556287 561869601 /nfs/dbraw/zinc/86/96/01/561869601.db2.gz JFCDITLSBAVWDR-PUHABZHSSA-N 0 0 615.687 0.778 1 0 KCAFRN NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027556983 561869732 /nfs/dbraw/zinc/86/97/32/561869732.db2.gz NUGMDXLERDNCRM-LJWNLINESA-N 0 0 615.687 0.778 1 0 KCAFRN NC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027556993 561869772 /nfs/dbraw/zinc/86/97/72/561869772.db2.gz CYRLXVNHNUAGKL-NFGXINMFSA-N 0 0 601.660 0.388 1 0 KCAFRN NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027557917 561869983 /nfs/dbraw/zinc/86/99/83/561869983.db2.gz CYRLXVNHNUAGKL-FWEHEUNISA-N 0 0 601.660 0.388 1 0 KCAFRN NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027558415 561869969 /nfs/dbraw/zinc/86/99/69/561869969.db2.gz MHVVPKVBUITOOS-XUJYPJAKSA-N 0 0 601.660 0.388 1 0 KCAFRN NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027558771 561870105 /nfs/dbraw/zinc/87/01/05/561870105.db2.gz MHVVPKVBUITOOS-FWEHEUNISA-N 0 0 601.660 0.388 1 0 KCAFRN NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000027559954 561870424 /nfs/dbraw/zinc/87/04/24/561870424.db2.gz NUGMDXLERDNCRM-PUHABZHSSA-N 0 0 615.687 0.778 1 0 KCAFRN NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027560134 561870496 /nfs/dbraw/zinc/87/04/96/561870496.db2.gz JFCDITLSBAVWDR-LJWNLINESA-N 0 0 615.687 0.778 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc1ccc(C(N)=[NH2+])cc1)C(=O)N1CCN(C)CC1 ZINC000027563458 561871414 /nfs/dbraw/zinc/87/14/14/561871414.db2.gz PRNCNDJVPTWQQI-UGKGYDQZSA-N 0 0 518.615 0.004 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)C)C(=O)NCc1ccccc1 ZINC000027563807 561871559 /nfs/dbraw/zinc/87/15/59/561871559.db2.gz UJCPZSLFPDBYMS-IQUGSAJESA-N 0 0 666.824 0.942 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCc1ccccc1 ZINC000027563809 561871475 /nfs/dbraw/zinc/87/14/75/561871475.db2.gz NXOSEAAWASIKLN-RJKTWIHJSA-N 0 0 723.876 0.057 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCCc1ccccc1 ZINC000027564620 561871899 /nfs/dbraw/zinc/87/18/99/561871899.db2.gz WENIFQMEMQETQU-KQYRGAATSA-N 0 0 737.903 0.099 1 0 KCAFRN CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)NCc1ccccc1 ZINC000027617262 561871944 /nfs/dbraw/zinc/87/19/44/561871944.db2.gz AYZAKHUILHFNMJ-KHNMEUAJSA-N 0 0 664.808 0.696 1 0 KCAFRN CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCc1ccccc1 ZINC000027617268 561871956 /nfs/dbraw/zinc/87/19/56/561871956.db2.gz AYZAKHUILHFNMJ-CPFCZLQXSA-N 0 0 664.808 0.696 1 0 KCAFRN CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1 ZINC000027617274 561871973 /nfs/dbraw/zinc/87/19/73/561871973.db2.gz AYZAKHUILHFNMJ-HLNBIENKSA-N 0 0 664.808 0.696 1 0 KCAFRN CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C(=O)NCc1ccccc1 ZINC000027617279 561871921 /nfs/dbraw/zinc/87/19/21/561871921.db2.gz AYZAKHUILHFNMJ-HMCFYJSVSA-N 0 0 664.808 0.696 1 0 KCAFRN CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000027636063 561874457 /nfs/dbraw/zinc/87/44/57/561874457.db2.gz SEGJVTDZQVOHPV-DAHLBRIUSA-N 0 0 680.865 0.400 1 0 KCAFRN CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000027636069 561874449 /nfs/dbraw/zinc/87/44/49/561874449.db2.gz SEGJVTDZQVOHPV-FOGMGROFSA-N 0 0 680.865 0.400 1 0 KCAFRN CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000027636075 561874376 /nfs/dbraw/zinc/87/43/76/561874376.db2.gz SEGJVTDZQVOHPV-XIZDCNHCSA-N 0 0 680.865 0.400 1 0 KCAFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)C1CCC1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000027637284 561874660 /nfs/dbraw/zinc/87/46/60/561874660.db2.gz SASKKCZKFIQJQB-FDTGPBLFSA-N 0 0 543.665 0.708 1 0 KCAFRN Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C[C@@H]1C[C@H](c2ccc(C(N)=[NH2+])cc2)N(C)O1)C(=O)[O-] ZINC000027642250 561875472 /nfs/dbraw/zinc/87/54/72/561875472.db2.gz LAOSDJNSNVVIBF-YESZJQIVSA-N 0 0 508.557 0.190 1 0 KCAFRN COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccc(S(=O)(=O)N(C)C)cc5O4)CC3)nc(N)c2cc1OC ZINC000027647717 561876111 /nfs/dbraw/zinc/87/61/11/561876111.db2.gz RQWKIFNDQZSGPU-QFIPXVFZSA-N 0 0 558.617 0.968 1 0 KCAFRN COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccc(S(=O)(=O)N(C)C)cc5O4)CC3)nc(N)c2cc1OC ZINC000027647722 561876078 /nfs/dbraw/zinc/87/60/78/561876078.db2.gz RQWKIFNDQZSGPU-JOCHJYFZSA-N 0 0 558.617 0.968 1 0 KCAFRN CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000027648360 561876172 /nfs/dbraw/zinc/87/61/72/561876172.db2.gz WOTAOBMBWAWYDO-LHXUXXTBSA-N 0 0 596.637 0.851 1 0 KCAFRN Cc1cccc(S(=O)(=O)N[C@@H](CNC(=O)C[C@H]2C[C@H](c3ccc(C(N)=[NH2+])cc3)N(C)O2)C(=O)[O-])c1 ZINC000027652841 561876820 /nfs/dbraw/zinc/87/68/20/561876820.db2.gz RDKOBXHAOUMRJT-YZGWKJHDSA-N 0 0 503.581 0.894 1 0 KCAFRN Cc1ccccc1S(=O)(=O)N[C@@H](CNC(=O)C[C@@H]1C[C@H](c2ccc(C(N)=[NH2+])cc2)N(C)O1)C(=O)[O-] ZINC000027656751 561877805 /nfs/dbraw/zinc/87/78/05/561877805.db2.gz URYLJHXWNBCFGR-GBESFXJTSA-N 0 0 503.581 0.894 1 0 KCAFRN C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN1CCN(CCO[N+](=O)[O-])CC1 ZINC000027850622 561886005 /nfs/dbraw/zinc/88/60/05/561886005.db2.gz ZGYNSRZOCYUVID-UITJLXAYSA-N 0 0 575.659 0.934 1 0 KCAFRN C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN1CCN(CCO[N+](=O)[O-])CC1 ZINC000027850638 561886000 /nfs/dbraw/zinc/88/60/00/561886000.db2.gz ZGYNSRZOCYUVID-QPKSTCLXSA-N 0 0 575.659 0.934 1 0 KCAFRN O=C(CCCCCCC(=O)Nc1cccc2c1CNC2=O)NC[C@H]1O[C@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O ZINC000027888789 561889739 /nfs/dbraw/zinc/88/97/39/561889739.db2.gz IARANXOAVGEKND-IZNSETQVSA-N 0 0 553.576 0.078 1 0 KCAFRN NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2Br)C(=O)[O-])=NO1 ZINC000028004529 561895300 /nfs/dbraw/zinc/89/53/00/561895300.db2.gz FSXPSVVMLALNDM-RISCZKNCSA-N 0 0 533.405 0.095 1 0 KCAFRN NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2Br)C(=O)[O-])=NO1 ZINC000028004532 561895334 /nfs/dbraw/zinc/89/53/34/561895334.db2.gz FSXPSVVMLALNDM-FZMZJTMJSA-N 0 0 533.405 0.095 1 0 KCAFRN NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2cccc3ccccc32)C(=O)[O-])=NO1 ZINC000028007702 561895779 /nfs/dbraw/zinc/89/57/79/561895779.db2.gz FYPQJEVCSJOJEA-QAPCUYQASA-N 0 0 504.569 0.486 1 0 KCAFRN NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2cccc3ccccc32)C(=O)[O-])=NO1 ZINC000028007704 561895796 /nfs/dbraw/zinc/89/57/96/561895796.db2.gz FYPQJEVCSJOJEA-YJBOKZPZSA-N 0 0 504.569 0.486 1 0 KCAFRN CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](CCn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000028007906 561895920 /nfs/dbraw/zinc/89/59/20/561895920.db2.gz ZJQOYDDJFNTSAP-GCGJSEPQSA-N 0 0 516.624 0.941 1 0 KCAFRN NC(=[NH2+])N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c([N-]S(=O)(=O)CC(F)(F)F)c2=O)[C@@H]1O ZINC000028007944 561895978 /nfs/dbraw/zinc/89/59/78/561895978.db2.gz QZQQGWLVAUEZSU-PXNSSMCTSA-N 0 0 558.583 0.730 1 0 KCAFRN NC(=[NH2+])N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c([N-]S(=O)(=O)CC(F)(F)F)c2=O)[C@H]1O ZINC000028007948 561896027 /nfs/dbraw/zinc/89/60/27/561896027.db2.gz QZQQGWLVAUEZSU-FXAWDEMLSA-N 0 0 558.583 0.730 1 0 KCAFRN NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)C(=O)[O-])=NO1 ZINC000028017361 561897725 /nfs/dbraw/zinc/89/77/25/561897725.db2.gz QHZZNHXIERCNBM-CJNGLKHVSA-N 0 0 537.624 0.456 1 0 KCAFRN NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)C(=O)[O-])=NO1 ZINC000028017366 561897734 /nfs/dbraw/zinc/89/77/34/561897734.db2.gz QHZZNHXIERCNBM-BBRMVZONSA-N 0 0 537.624 0.456 1 0 KCAFRN COC(=O)CNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000028018165 561897925 /nfs/dbraw/zinc/89/79/25/561897925.db2.gz CWMNSDSPSDLONL-SUWCGCSTSA-N 0 0 500.637 0.249 1 0 KCAFRN NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2cc(Cl)sc2Cl)C(=O)[O-])=NO1 ZINC000028020169 561898191 /nfs/dbraw/zinc/89/81/91/561898191.db2.gz CWIPHYIYKWHCMO-SCZZXKLOSA-N 0 0 529.428 0.701 1 0 KCAFRN NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2cc(Cl)sc2Cl)C(=O)[O-])=NO1 ZINC000028020174 561898233 /nfs/dbraw/zinc/89/82/33/561898233.db2.gz CWIPHYIYKWHCMO-WPRPVWTQSA-N 0 0 529.428 0.701 1 0 KCAFRN CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000028021144 561898377 /nfs/dbraw/zinc/89/83/77/561898377.db2.gz OIVUXUKDAFEGOV-VBYALHQYSA-N 0 0 502.597 0.551 1 0 KCAFRN COC(=O)[C@@]12C[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C)C2 ZINC000028087747 561899412 /nfs/dbraw/zinc/89/94/12/561899412.db2.gz JRJBGRZGXOLMCM-LSPQSBMISA-N 0 0 588.702 0.875 1 0 KCAFRN COC(=O)[C@]12C[C@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C)C2 ZINC000028087753 561899409 /nfs/dbraw/zinc/89/94/09/561899409.db2.gz JRJBGRZGXOLMCM-MUGCIVBSSA-N 0 0 588.702 0.875 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028097472 561901102 /nfs/dbraw/zinc/90/11/02/561901102.db2.gz CFXKHIVFTJIOPP-CKLTXHEASA-N 0 0 539.633 0.306 1 0 KCAFRN CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)CCc2cccnc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000028107275 561902409 /nfs/dbraw/zinc/90/24/09/561902409.db2.gz MAEOSROABWBHBI-CPZUZASUSA-N 0 0 521.611 0.021 1 0 KCAFRN CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)CCc2cccnc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000028107281 561902470 /nfs/dbraw/zinc/90/24/70/561902470.db2.gz MAEOSROABWBHBI-OSVFNFAHSA-N 0 0 521.611 0.021 1 0 KCAFRN CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCN(C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CC(C)C)C1)C(=O)NCc1ccccc1 ZINC000028117876 561904093 /nfs/dbraw/zinc/90/40/93/561904093.db2.gz JEZQJXQVTWZLPI-HHBKXFTDSA-N 0 0 666.824 0.800 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCN(C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CC(C)C)C1)C(=O)NCc1ccccc1 ZINC000028117884 561904044 /nfs/dbraw/zinc/90/40/44/561904044.db2.gz JEZQJXQVTWZLPI-FSFHYNSESA-N 0 0 666.824 0.800 1 0 KCAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc4cccnc43)C(=O)[O-])C2)cc1 ZINC000028219530 561907183 /nfs/dbraw/zinc/90/71/83/561907183.db2.gz XPQACSUNSRYKJN-MJGOQNOKSA-N 0 0 524.559 0.950 1 0 KCAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc4cccnc43)C(=O)[O-])C2)cc1 ZINC000028219535 561907180 /nfs/dbraw/zinc/90/71/80/561907180.db2.gz XPQACSUNSRYKJN-HKUYNNGSSA-N 0 0 524.559 0.950 1 0 KCAFRN O=c1c(OCCO)c(-c2ccc(OCCO)c(OCCO)c2)oc2cc(OCCO)cc(OCCO)c21 ZINC000028219858 561907188 /nfs/dbraw/zinc/90/71/88/561907188.db2.gz YRFYWFJCBDWATA-UHFFFAOYSA-N 0 0 522.503 0.316 1 0 KCAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc4nsnc43)C(=O)[O-])C2)cc1 ZINC000028220080 561907202 /nfs/dbraw/zinc/90/72/02/561907202.db2.gz VHNPRSRUWUIXGM-CJNGLKHVSA-N 0 0 531.576 0.406 1 0 KCAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc4nsnc43)C(=O)[O-])C2)cc1 ZINC000028220088 561907194 /nfs/dbraw/zinc/90/71/94/561907194.db2.gz VHNPRSRUWUIXGM-BBRMVZONSA-N 0 0 531.576 0.406 1 0 KCAFRN CC(C)C[C@H]([NH2+][C@H](Cc1ccccc1)N[P@](=O)([O-])CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000028224509 561907759 /nfs/dbraw/zinc/90/77/59/561907759.db2.gz WIZUBPGHQCHUQM-VABKMULXSA-N 0 0 563.592 0.885 1 0 KCAFRN Cc1ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c(=O)n1CC(=O)NCc1cnc(N)nc1C ZINC000028226201 561908079 /nfs/dbraw/zinc/90/80/79/561908079.db2.gz KVEVKZQFTWGBHK-UHFFFAOYSA-N 0 0 514.564 0.867 1 0 KCAFRN CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)C(=O)[O-] ZINC000028233700 561909396 /nfs/dbraw/zinc/90/93/96/561909396.db2.gz XGBZCNBGRVNZRS-HBMCJLEFSA-N 0 0 542.699 0.784 1 0 KCAFRN CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)C(=O)[O-] ZINC000028233705 561909578 /nfs/dbraw/zinc/90/95/78/561909578.db2.gz XGBZCNBGRVNZRS-NJYVYQBISA-N 0 0 542.699 0.784 1 0 KCAFRN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(N)=O ZINC000028263780 561912473 /nfs/dbraw/zinc/91/24/73/561912473.db2.gz QUPMCECAIWKMMD-ZIUUJSQJSA-N 0 0 741.912 0.004 1 0 KCAFRN COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnco4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000028359972 561916602 /nfs/dbraw/zinc/91/66/02/561916602.db2.gz FUNHUZBVXZMKIB-ITQNFCAKSA-N 0 0 724.738 0.904 1 0 KCAFRN CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)CSC(=O)[C@@H](CCSC)NC1=O ZINC000028360517 561916760 /nfs/dbraw/zinc/91/67/60/561916760.db2.gz IOIXQYBEGXEBIV-RJFPACLCSA-N 0 0 607.799 0.766 1 0 KCAFRN CNC(=O)[C@@H]1O[C@H](n2cnc3c2ncnc3Nc2cccc(I)c2)[C@@H](O)[C@@H]1NC(N)=O ZINC000028363600 561917156 /nfs/dbraw/zinc/91/71/56/561917156.db2.gz GTTWNWFSYCRRHH-AKENFEQQSA-N 0 0 538.306 0.216 1 0 KCAFRN OCCN(CCO)c1nc(NCc2ccc3c(c2)OCO3)c2nc(N(CCO)CCO)nc(NCc3ccc4c(c3)OCO4)c2n1 ZINC000028369718 561918060 /nfs/dbraw/zinc/91/80/60/561918060.db2.gz GGXGDFGHAIMGIG-UHFFFAOYSA-N 0 0 636.666 0.683 1 0 KCAFRN CNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(Cl)nc3Nc2cccc(I)c2)[C@@H](O)[C@@H]1NC(N)=O ZINC000028373932 561918987 /nfs/dbraw/zinc/91/89/87/561918987.db2.gz CVJZIKDOADSLDL-AEPCNGEQSA-N 0 0 572.751 0.869 1 0 KCAFRN O=C([O-])[C@@H](CNC(=O)c1cc2cc(OCCO[NH+]=C3NCCN3)ccc2[nH]1)NS(=O)(=O)c1ccccc1 ZINC000028378959 561919770 /nfs/dbraw/zinc/91/97/70/561919770.db2.gz VEDBEIRNYPHTSG-HXUWFJFHSA-N 0 0 530.563 0.189 1 0 KCAFRN O=C([O-])[C@H](CNC(=O)c1cc2cc(OCCO[NH+]=C3NCCN3)ccc2[nH]1)NS(=O)(=O)c1ccccc1 ZINC000028378966 561919799 /nfs/dbraw/zinc/91/97/99/561919799.db2.gz VEDBEIRNYPHTSG-FQEVSTJZSA-N 0 0 530.563 0.189 1 0 KCAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028381614 561920197 /nfs/dbraw/zinc/92/01/97/561920197.db2.gz GTBJOPZBMTXXNS-WFUJIATBSA-N 0 0 655.797 0.901 1 0 KCAFRN CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028381632 561920226 /nfs/dbraw/zinc/92/02/26/561920226.db2.gz GTBJOPZBMTXXNS-SCDBIVHFSA-N 0 0 655.797 0.901 1 0 KCAFRN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028389062 561921763 /nfs/dbraw/zinc/92/17/63/561921763.db2.gz XETLAQRJXHDSSN-RSYUGDCRSA-N 0 0 561.680 0.514 1 0 KCAFRN CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028390814 561922178 /nfs/dbraw/zinc/92/21/78/561922178.db2.gz INUXSYXLUBCXCZ-RSYUGDCRSA-N 0 0 561.680 0.658 1 0 KCAFRN NC(N)=[NH+]OCCOc1ccc2[nH]c(C(=O)NC[C@@H](NS(=O)(=O)c3ccccc3)C(=O)[O-])cc2c1 ZINC000028391363 561922225 /nfs/dbraw/zinc/92/22/25/561922225.db2.gz KBBXMNQBVKMYCZ-GOSISDBHSA-N 0 0 504.525 0.123 1 0 KCAFRN NC(N)=[NH+]OCCOc1ccc2[nH]c(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)[O-])cc2c1 ZINC000028391369 561922221 /nfs/dbraw/zinc/92/22/21/561922221.db2.gz KBBXMNQBVKMYCZ-SFHVURJKSA-N 0 0 504.525 0.123 1 0 KCAFRN CCn1nnc([C@H]2O[C@@H](n3cnc4c3nc(N[C@H](CO)Cc3ccc(Br)cc3)nc4N)[C@H](O)[C@@H]2O)n1 ZINC000028393127 561922606 /nfs/dbraw/zinc/92/26/06/561922606.db2.gz SSGCBXCKJQWPJL-NIQZGXKPSA-N 0 0 561.401 0.185 1 0 KCAFRN CC(C)[C@H](NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028395095 561922949 /nfs/dbraw/zinc/92/29/49/561922949.db2.gz GXDQFFWOLWCURJ-IGRGDXOOSA-N 0 0 581.670 0.322 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028395179 561922916 /nfs/dbraw/zinc/92/29/16/561922916.db2.gz YLUXLAOTIFVCAD-ZGTHKHSNSA-N 0 0 583.686 0.567 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028395186 561922878 /nfs/dbraw/zinc/92/28/78/561922878.db2.gz YLUXLAOTIFVCAD-PJWYYVJPSA-N 0 0 583.686 0.567 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028395192 561922965 /nfs/dbraw/zinc/92/29/65/561922965.db2.gz WQGLEZZZQQRBMU-USCZGEFHSA-N 0 0 581.670 0.321 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028395198 561922925 /nfs/dbraw/zinc/92/29/25/561922925.db2.gz WQGLEZZZQQRBMU-WCJQXVFBSA-N 0 0 581.670 0.321 1 0 KCAFRN C[C@H]([NH3+])C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028395849 561922987 /nfs/dbraw/zinc/92/29/87/561922987.db2.gz SCZPEDYEYFJKDQ-IMNFJDCFSA-N 0 0 581.670 0.465 1 0 KCAFRN C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])N(C)C(=O)[C@H](C)[NH3+] ZINC000028395854 561923018 /nfs/dbraw/zinc/92/30/18/561923018.db2.gz UFHIKTRMHAPMOV-PJWYYVJPSA-N 0 0 581.670 0.417 1 0 KCAFRN C[C@H]([NH3+])C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028395860 561923032 /nfs/dbraw/zinc/92/30/32/561923032.db2.gz UFHIKTRMHAPMOV-ZGTHKHSNSA-N 0 0 581.670 0.417 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028397652 561923304 /nfs/dbraw/zinc/92/33/04/561923304.db2.gz AGTIHTAWASFGDZ-XYNXPQAZSA-N 0 0 561.680 0.514 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028397657 561923241 /nfs/dbraw/zinc/92/32/41/561923241.db2.gz OOJIOXGPSPTSSC-UXXDJHJKSA-N 0 0 611.696 0.416 1 0 KCAFRN C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028398089 561923396 /nfs/dbraw/zinc/92/33/96/561923396.db2.gz UOOUZFYQYISYMV-HYUJZPPJSA-N 0 0 567.643 0.075 1 0 KCAFRN CC(C)[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028456407 561923870 /nfs/dbraw/zinc/92/38/70/561923870.db2.gz ZXLLCXLNSMTQMA-DAZBKPSJSA-N 0 0 595.697 0.711 1 0 KCAFRN C[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028457449 581095676 /nfs/dbraw/zinc/09/56/76/581095676.db2.gz UOOUZFYQYISYMV-ROQPKGOMSA-N 0 0 567.643 0.075 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028458545 561924499 /nfs/dbraw/zinc/92/44/99/561924499.db2.gz OOVYXTRSFOFXHU-IMNFJDCFSA-N 0 0 583.686 0.614 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028458606 561924525 /nfs/dbraw/zinc/92/45/25/561924525.db2.gz ZXLLCXLNSMTQMA-YPOOPGCJSA-N 0 0 595.697 0.711 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028458814 561924664 /nfs/dbraw/zinc/92/46/64/561924664.db2.gz HFSQVQABGGNWIV-KLDBBTDTSA-N 0 0 569.659 0.178 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)[O-] ZINC000028459549 561924775 /nfs/dbraw/zinc/92/47/75/561924775.db2.gz WVXVEIUCVHQPLR-ZONLJJFTSA-N 0 0 531.654 0.418 1 0 KCAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1 ZINC000028459917 561924932 /nfs/dbraw/zinc/92/49/32/561924932.db2.gz YQHJGKKFSULFMC-WCJQXVFBSA-N 0 0 581.670 0.841 1 0 KCAFRN C[C@@H](Cc1ccc(O)cc1)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)Cc1ccc(O)cc1 ZINC000028465598 561926201 /nfs/dbraw/zinc/92/62/01/561926201.db2.gz IFCDYOAYYIFEKM-DQLBSDTISA-N 0 0 608.644 0.971 1 0 KCAFRN COC(=O)/C=C/c1ccc(O[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C)cc1 ZINC000028465679 561926182 /nfs/dbraw/zinc/92/61/82/561926182.db2.gz NKJBMXWSEUUZIR-FGEBYAIDSA-N 0 0 564.632 0.573 1 0 KCAFRN CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@](C)(O)[C@]13OC(C)(C)[C@H](C(=O)[C@H]2OC(C)=O)[C@H]3OC(C)=O ZINC000028466010 561926197 /nfs/dbraw/zinc/92/61/97/561926197.db2.gz HNMUJSYNSSRGMA-YLRXUSRQSA-N 0 0 662.641 0.999 1 0 KCAFRN CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000028468361 561926612 /nfs/dbraw/zinc/92/66/12/561926612.db2.gz MIRYZSRLLJOGGT-RAKNSRQWSA-N 0 0 514.575 0.226 1 0 KCAFRN CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000028468364 561926593 /nfs/dbraw/zinc/92/65/93/561926593.db2.gz MIRYZSRLLJOGGT-DJZVPSHCSA-N 0 0 514.575 0.226 1 0 KCAFRN O=C(N[C@H]1c2ccccc2C[C@@H]1O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000028473482 561927340 /nfs/dbraw/zinc/92/73/40/561927340.db2.gz IXTOIBYLCNBZPK-YPSHWTPOSA-N 0 0 548.592 0.066 1 0 KCAFRN O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000028473485 561927362 /nfs/dbraw/zinc/92/73/62/561927362.db2.gz IXTOIBYLCNBZPK-GOBOYZJBSA-N 0 0 548.592 0.066 1 0 KCAFRN O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@H](Oc1ccccc1)[C@H](O)[C@@H](O)[C@@H](O)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000028473489 561927407 /nfs/dbraw/zinc/92/74/07/561927407.db2.gz IXTOIBYLCNBZPK-DGWAWKJHSA-N 0 0 548.592 0.066 1 0 KCAFRN O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000028473492 561927389 /nfs/dbraw/zinc/92/73/89/561927389.db2.gz IXTOIBYLCNBZPK-RKSFTKSBSA-N 0 0 548.592 0.066 1 0 KCAFRN Cn1c2c(c(=O)n(C)c1=O)N1CC(Br)C(NCCN3CCN(c4cccc(Cl)c4)CC3)=N[C@H]1N2 ZINC000028522569 561929591 /nfs/dbraw/zinc/92/95/91/561929591.db2.gz AKBVHUNGQLDVHY-NRFANRHFSA-N 0 0 551.877 0.832 1 0 KCAFRN Cn1c2c(c(=O)n(C)c1=O)N1CC(Br)C(NCCN3CCN(c4cccc(Cl)c4)CC3)=N[C@@H]1N2 ZINC000028522571 561929582 /nfs/dbraw/zinc/92/95/82/561929582.db2.gz AKBVHUNGQLDVHY-OAQYLSRUSA-N 0 0 551.877 0.832 1 0 KCAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@](C)(O)[C@@H]1O ZINC000028522927 561929708 /nfs/dbraw/zinc/92/97/08/561929708.db2.gz MLUKUGWIZSNCTC-WTVLQJKYSA-N 0 0 524.319 0.798 1 0 KCAFRN Cn1c2c(c(=O)n(C)c1=O)N1CC(Br)C(NCCN3CCN(c4ccccc4)CC3)=N[C@H]1N2 ZINC000028523785 561930408 /nfs/dbraw/zinc/93/04/08/561930408.db2.gz DEBXEQZWLYNZLP-NRFANRHFSA-N 0 0 517.432 0.179 1 0 KCAFRN Cn1c2c(c(=O)n(C)c1=O)N1CC(Br)C(NCCN3CCN(c4ccccc4)CC3)=N[C@@H]1N2 ZINC000028523786 561930430 /nfs/dbraw/zinc/93/04/30/561930430.db2.gz DEBXEQZWLYNZLP-OAQYLSRUSA-N 0 0 517.432 0.179 1 0 KCAFRN C[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028523804 561930404 /nfs/dbraw/zinc/93/04/04/561930404.db2.gz MHUNDOBVFIZRFE-QVKLTZRHSA-N 0 0 557.651 0.852 1 0 KCAFRN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNO[C@@H](N)Cc1ccc(O)cc1 ZINC000028524668 561930856 /nfs/dbraw/zinc/93/08/56/561930856.db2.gz XCQOZNFJBFIBJT-CCDWMCETSA-N 0 0 519.602 0.681 1 0 KCAFRN Cc1ccc(Cl)cc1C(=O)N[C@H]1CN(C(=O)c2ccccc2)CCCN(CC(=O)N[C@H]2CC(=O)O[C@@H]2O)C1=O ZINC000028524933 561930969 /nfs/dbraw/zinc/93/09/69/561930969.db2.gz UMSWVBGGFMZSGG-IZVMNLJQSA-N 0 0 557.003 0.872 1 0 KCAFRN Cc1ccc(Cl)cc1C(=O)N[C@H]1CN(C(=O)c2ccccc2)CCCN(CC(=O)N[C@H]2CC(=O)O[C@H]2O)C1=O ZINC000028524934 561931000 /nfs/dbraw/zinc/93/10/00/561931000.db2.gz UMSWVBGGFMZSGG-NOMHHCBYSA-N 0 0 557.003 0.872 1 0 KCAFRN O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2nccc3ccccc32)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000028525013 561931101 /nfs/dbraw/zinc/93/11/01/561931101.db2.gz IHIVFURWIXMBQM-IHMCZWCLSA-N 0 0 559.579 0.458 1 0 KCAFRN O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2nccc3ccccc32)C1=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000028525014 561931110 /nfs/dbraw/zinc/93/11/10/561931110.db2.gz IHIVFURWIXMBQM-SYZUXVNWSA-N 0 0 559.579 0.458 1 0 KCAFRN O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000028525107 561931102 /nfs/dbraw/zinc/93/11/02/561931102.db2.gz XPLNQGALUJVULF-CUVVAGTFSA-N 0 0 576.528 0.929 1 0 KCAFRN O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000028525108 561931086 /nfs/dbraw/zinc/93/10/86/561931086.db2.gz XPLNQGALUJVULF-DYLHXGEVSA-N 0 0 576.528 0.929 1 0 KCAFRN COc1ccccc1N1CCN(CCNC2=N[C@H]3Nc4c(c(=O)n(C)c(=O)n4C)N3CC2Br)CC1 ZINC000028525198 561931092 /nfs/dbraw/zinc/93/10/92/561931092.db2.gz DVAQNQSSSABTFG-QFIPXVFZSA-N 0 0 547.458 0.187 1 0 KCAFRN COc1ccccc1N1CCN(CCNC2=N[C@@H]3Nc4c(c(=O)n(C)c(=O)n4C)N3CC2Br)CC1 ZINC000028525199 561931084 /nfs/dbraw/zinc/93/10/84/561931084.db2.gz DVAQNQSSSABTFG-JOCHJYFZSA-N 0 0 547.458 0.187 1 0 KCAFRN CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](COCc1ccccc1)C(N)=O ZINC000028525789 561931605 /nfs/dbraw/zinc/93/16/05/561931605.db2.gz QVQDXFOOGOEFOD-AQCTUAEDSA-N 0 0 674.796 0.541 1 0 KCAFRN CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](COCc1ccccc1)C(N)=O ZINC000028525790 561931603 /nfs/dbraw/zinc/93/16/03/561931603.db2.gz QVQDXFOOGOEFOD-XLXZRNDBSA-N 0 0 674.796 0.541 1 0 KCAFRN CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C ZINC000028525886 561931713 /nfs/dbraw/zinc/93/17/13/561931713.db2.gz POOXLZWOEPOPHO-RCWXEYQLSA-N 0 0 672.776 0.483 1 0 KCAFRN CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(N)=O ZINC000028526530 561932197 /nfs/dbraw/zinc/93/21/97/561932197.db2.gz AWKZNRJNQLQRQQ-AQCTUAEDSA-N 0 0 658.797 0.957 1 0 KCAFRN CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(N)=O ZINC000028526531 561932171 /nfs/dbraw/zinc/93/21/71/561932171.db2.gz AWKZNRJNQLQRQQ-XLXZRNDBSA-N 0 0 658.797 0.957 1 0 KCAFRN O=C(CN1CCCN(C(=O)Cc2ccccc2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000028526618 561932193 /nfs/dbraw/zinc/93/21/93/561932193.db2.gz FJDZDIWCQJNVLW-AKOVUPKNSA-N 0 0 572.618 0.992 1 0 KCAFRN O=C(CN1CCCN(C(=O)Cc2ccccc2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000028526619 561932174 /nfs/dbraw/zinc/93/21/74/561932174.db2.gz FJDZDIWCQJNVLW-WBXFWKJNSA-N 0 0 572.618 0.992 1 0 KCAFRN CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OC ZINC000028526916 561932304 /nfs/dbraw/zinc/93/23/04/561932304.db2.gz RKHHNIQROYTCBS-KXEAFHOWSA-N 0 0 669.773 0.356 1 0 KCAFRN CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OC ZINC000028526918 561932325 /nfs/dbraw/zinc/93/23/25/561932325.db2.gz RKHHNIQROYTCBS-UEOMBKFZSA-N 0 0 669.773 0.356 1 0 KCAFRN O=C(N[C@H]1CCCC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)c1nccc2ccccc21 ZINC000028529992 561934485 /nfs/dbraw/zinc/93/44/85/561934485.db2.gz JSLLIKPZGONZEJ-PSVKVHFJSA-N 0 0 635.699 0.928 1 0 KCAFRN O=C(N[C@H]1CCCC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H](C(=O)N[C@H]3CC(=O)O[C@@H]3O)N2C1=O)c1nccc2ccccc21 ZINC000028529993 561934483 /nfs/dbraw/zinc/93/44/83/561934483.db2.gz JSLLIKPZGONZEJ-FRCUSOOYSA-N 0 0 635.699 0.928 1 0 KCAFRN O=C(N[C@H]1CCCC[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)c1ccccc1 ZINC000028530483 561934742 /nfs/dbraw/zinc/93/47/42/561934742.db2.gz XMHRXPMKDALTSG-XUFHOJFMSA-N 0 0 548.596 0.831 1 0 KCAFRN O=C(N[C@H]1CCCC[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C(=O)N[C@H]3CC(=O)O[C@@H]3O)N2C1=O)c1ccccc1 ZINC000028530485 561934796 /nfs/dbraw/zinc/93/47/96/561934796.db2.gz XMHRXPMKDALTSG-POLKJLAJSA-N 0 0 548.596 0.831 1 0 KCAFRN O=C(N[C@H]1CCCC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)c1ccccc1 ZINC000028530571 561934855 /nfs/dbraw/zinc/93/48/55/561934855.db2.gz GPEBKBVTPDFRPO-PVFPDQEDSA-N 0 0 584.651 0.379 1 0 KCAFRN O=C(N[C@H]1CCCC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H](C(=O)N[C@H]3CC(=O)O[C@@H]3O)N2C1=O)c1ccccc1 ZINC000028530573 561934908 /nfs/dbraw/zinc/93/49/08/561934908.db2.gz GPEBKBVTPDFRPO-WSSCVSGBSA-N 0 0 584.651 0.379 1 0 KCAFRN O=C(N[C@H]1CCCC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)c1cc2ccccc2s1 ZINC000028564274 561935641 /nfs/dbraw/zinc/93/56/41/561935641.db2.gz WNMPCOLHJBPQIT-IORVYIFBSA-N 0 0 501.561 0.920 1 0 KCAFRN O=C(N[C@H]1CCCC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@@H]3O)N2C1=O)c1cc2ccccc2s1 ZINC000028564276 561935597 /nfs/dbraw/zinc/93/55/97/561935597.db2.gz WNMPCOLHJBPQIT-SYBWDQMMSA-N 0 0 501.561 0.920 1 0 KCAFRN CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)O[C@@H]2O)C1 ZINC000028564334 561935647 /nfs/dbraw/zinc/93/56/47/561935647.db2.gz ASXOTWMUUUHDST-NOVLSDETSA-N 0 0 572.640 0.103 1 0 KCAFRN CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)O[C@H]2O)C1 ZINC000028564336 561935599 /nfs/dbraw/zinc/93/55/99/561935599.db2.gz ASXOTWMUUUHDST-LUPLJXGDSA-N 0 0 572.640 0.103 1 0 KCAFRN O=C(N[C@H]1CC=CC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)c1ccccc1C(F)(F)F ZINC000028564573 561935736 /nfs/dbraw/zinc/93/57/36/561935736.db2.gz IJQPLPVGYLMXIU-QZRXMHOMSA-N 0 0 511.453 0.500 1 0 KCAFRN O=C(N[C@H]1CC=CC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@@H]3O)N2C1=O)c1ccccc1C(F)(F)F ZINC000028564576 561935751 /nfs/dbraw/zinc/93/57/51/561935751.db2.gz IJQPLPVGYLMXIU-QFYLDJRLSA-N 0 0 511.453 0.500 1 0 KCAFRN O=C(N[C@H]1CC=CC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)c1cccc(C(F)(F)F)c1 ZINC000028564584 561935719 /nfs/dbraw/zinc/93/57/19/561935719.db2.gz KWCRUKJHQCBJOK-VMDVDIMUSA-N 0 0 511.453 0.500 1 0 KCAFRN O=C(N[C@H]1CC=CC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@@H]3O)N2C1=O)c1cccc(C(F)(F)F)c1 ZINC000028564587 561935737 /nfs/dbraw/zinc/93/57/37/561935737.db2.gz KWCRUKJHQCBJOK-JUPXILGHSA-N 0 0 511.453 0.500 1 0 KCAFRN O=C(N[C@H]1CC=CC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)c1ccc(C(F)(F)F)cc1 ZINC000028564621 561935742 /nfs/dbraw/zinc/93/57/42/561935742.db2.gz XWJCGBIHOVXIJS-VMDVDIMUSA-N 0 0 511.453 0.500 1 0 KCAFRN O=C(N[C@H]1CC=CC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@@H]3O)N2C1=O)c1ccc(C(F)(F)F)cc1 ZINC000028564623 561935724 /nfs/dbraw/zinc/93/57/24/561935724.db2.gz XWJCGBIHOVXIJS-JUPXILGHSA-N 0 0 511.453 0.500 1 0 KCAFRN CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c2nc(N(C)C)nc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000028568661 561937379 /nfs/dbraw/zinc/93/73/79/561937379.db2.gz PIOUTPFGYJJVOD-KSVNGYGVSA-N 0 0 567.388 0.816 1 0 KCAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(I)nc3NC(=O)Nc2ccc(OC)cc2)[C@H](O)[C@@H]1O ZINC000028571949 561939678 /nfs/dbraw/zinc/93/96/78/561939678.db2.gz ZPCRNMJTKFIDSH-MOROJQBDSA-N 0 0 583.343 0.839 1 0 KCAFRN CC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000028572079 561939733 /nfs/dbraw/zinc/93/97/33/561939733.db2.gz DNSZIUQALFZQCC-NDJSZMGBSA-N 0 0 610.634 0.268 1 0 KCAFRN CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)NCCOCCOCNC(=O)CCC(N)=O ZINC000028572280 561939840 /nfs/dbraw/zinc/93/98/40/561939840.db2.gz XYUYPVBKSVKYNL-NZRVCZAQSA-N 0 0 615.732 0.089 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)NCCOCCOCNC(=O)CCC(N)=O ZINC000028572281 561939886 /nfs/dbraw/zinc/93/98/86/561939886.db2.gz XYUYPVBKSVKYNL-VSPOGIRPSA-N 0 0 615.732 0.089 1 0 KCAFRN Nc1nc(OCCc2c[nH]c3ccc(Br)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000028635504 561940993 /nfs/dbraw/zinc/94/09/93/561940993.db2.gz ZUYSJPWNKBPSJB-NVQRDWNXSA-N 0 0 505.329 0.885 1 0 in-vivo KCAFRN Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000028636729 561941406 /nfs/dbraw/zinc/94/14/06/561941406.db2.gz OXLUZSPXALFOBX-NVQRDWNXSA-N 0 0 505.329 0.885 1 0 in-vivo KCAFRN CN1CCN(CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1 ZINC000028638217 561942097 /nfs/dbraw/zinc/94/20/97/561942097.db2.gz CWKSTWGKPGMEST-WNWUTZSISA-N 0 0 720.875 0.902 1 0 KCAFRN O=C(CN1CCS(=O)CC1)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O ZINC000028638350 561942156 /nfs/dbraw/zinc/94/21/56/561942156.db2.gz UAEFQRFIAQDXBM-ODRDEDCPSA-N 0 0 739.899 0.719 1 0 KCAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CCS(C)(=O)=O)c5)c4s3)[C@H](C)[C@H]12 ZINC000028640093 561942688 /nfs/dbraw/zinc/94/26/88/561942688.db2.gz QBRUGJPMAGVBFT-CKFGLLJZSA-O 0 0 545.619 0.612 1 0 KCAFRN CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC1=O ZINC000028642328 561943495 /nfs/dbraw/zinc/94/34/95/561943495.db2.gz OCTBQQJXSZNEIZ-KFEALIJWSA-N 0 0 573.735 0.797 1 0 KCAFRN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O ZINC000028642331 561943488 /nfs/dbraw/zinc/94/34/88/561943488.db2.gz QXJUUKREIIJCNJ-HIGZBPRKSA-N 0 0 529.682 0.998 1 0 KCAFRN COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CNC(C)=O)CC2 ZINC000028642741 561943854 /nfs/dbraw/zinc/94/38/54/561943854.db2.gz WVPNKQUGWSXBHX-JXBWBTEZSA-N 0 0 577.652 0.798 1 0 KCAFRN CC(C)(C)NC(=O)N[C@@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C(C)(C)C ZINC000028642847 561943853 /nfs/dbraw/zinc/94/38/53/561943853.db2.gz DRSAXOUTGBMRRP-CWLGOENISA-N 0 0 521.659 0.843 1 0 KCAFRN CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C(C)(C)C ZINC000028642849 561943838 /nfs/dbraw/zinc/94/38/38/561943838.db2.gz DRSAXOUTGBMRRP-YTGMWSOZSA-N 0 0 521.659 0.843 1 0 KCAFRN CC(C)(C)NC(=O)N[C@@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C(C)(C)C ZINC000028642851 561943859 /nfs/dbraw/zinc/94/38/59/561943859.db2.gz DRSAXOUTGBMRRP-WSRJKRBPSA-N 0 0 521.659 0.843 1 0 KCAFRN CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C(C)(C)C ZINC000028642853 561943850 /nfs/dbraw/zinc/94/38/50/561943850.db2.gz DRSAXOUTGBMRRP-BRFLTPSNSA-N 0 0 521.659 0.843 1 0 KCAFRN CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C ZINC000028643693 561944139 /nfs/dbraw/zinc/94/41/39/561944139.db2.gz MXKUJVFSHRQBEK-JYAZKYGWSA-N 0 0 561.724 0.890 1 0 KCAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C ZINC000028643697 561944241 /nfs/dbraw/zinc/94/42/41/561944241.db2.gz MXKUJVFSHRQBEK-YVPXXBPTSA-N 0 0 561.724 0.890 1 0 KCAFRN COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CNC(C)=O)CC2 ZINC000028644880 561944457 /nfs/dbraw/zinc/94/44/57/561944457.db2.gz WVPNKQUGWSXBHX-ICLSGZMPSA-N 0 0 577.652 0.798 1 0 KCAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3Nc2ccc(OCC(=O)Nc3ccncc3)cc2)[C@H](O)[C@@H]1O ZINC000028647823 561945412 /nfs/dbraw/zinc/94/54/12/561945412.db2.gz KZBRERBUNURQNL-UGCAPWQASA-N 0 0 534.533 0.738 1 0 KCAFRN COC(=O)[C@@H]1C[C@H]([n+]2cn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)CN1 ZINC000028653054 561946138 /nfs/dbraw/zinc/94/61/38/561946138.db2.gz GWIOZWOERFFKFV-NLSYLKPISA-O 0 0 507.614 0.739 1 0 KCAFRN CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1CN[C@H](C(=O)N(C)C)C1 ZINC000028653059 561946149 /nfs/dbraw/zinc/94/61/49/561946149.db2.gz PEXHPYRNVUJIET-GJJVEMEUSA-O 0 0 520.657 0.655 1 0 KCAFRN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000028655663 561946693 /nfs/dbraw/zinc/94/66/93/561946693.db2.gz RIIBVCSWTHLBMB-YFNVTMOMSA-N 0 0 600.758 0.080 1 0 KCAFRN CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O ZINC000028706074 561949403 /nfs/dbraw/zinc/94/94/03/561949403.db2.gz XBVOCQFKTFYHCD-KFEALIJWSA-N 0 0 573.735 0.797 1 0 KCAFRN Nc1ccc(CNC(=O)CNC(=O)[C@@H](CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cn1 ZINC000028706090 561949383 /nfs/dbraw/zinc/94/93/83/561949383.db2.gz QXENOXBORKFTKR-OAQYLSRUSA-N 0 0 512.592 0.151 1 0 KCAFRN Nc1ccc(CNC(=O)CNC(=O)[C@H](CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cn1 ZINC000028706092 561949379 /nfs/dbraw/zinc/94/93/79/561949379.db2.gz QXENOXBORKFTKR-NRFANRHFSA-N 0 0 512.592 0.151 1 0 KCAFRN O=C(CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCCc1ccncc1 ZINC000028706095 561949377 /nfs/dbraw/zinc/94/93/77/561949377.db2.gz OFDIMKUGWGPISY-HSZRJFAPSA-N 0 0 511.604 0.611 1 0 KCAFRN [NH3+]Cc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccc(CC(=O)[O-])cc1 ZINC000028706145 561949457 /nfs/dbraw/zinc/94/94/57/561949457.db2.gz VZKGCPIPMOIXSZ-RUZDIDTESA-N 0 0 618.112 0.913 1 0 KCAFRN [NH3+]Cc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccc(CC(=O)[O-])cc1 ZINC000028706148 561949482 /nfs/dbraw/zinc/94/94/82/561949482.db2.gz VZKGCPIPMOIXSZ-VWLOTQADSA-N 0 0 618.112 0.913 1 0 KCAFRN [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)[O-] ZINC000028706278 561949531 /nfs/dbraw/zinc/94/95/31/561949531.db2.gz YSRABQDJFOSUMJ-RTWAWAEBSA-N 0 0 568.052 0.045 1 0 KCAFRN [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)[O-] ZINC000028706293 561949568 /nfs/dbraw/zinc/94/95/68/561949568.db2.gz JCHJGPGQBMUBTD-RTWAWAEBSA-N 0 0 503.987 0.715 1 0 KCAFRN COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000028709843 561950815 /nfs/dbraw/zinc/95/08/15/561950815.db2.gz GMUBZTADBNZTNQ-XSVOIUOESA-N 0 0 629.589 0.091 1 0 KCAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000028709845 561950780 /nfs/dbraw/zinc/95/07/80/561950780.db2.gz GMUBZTADBNZTNQ-FQVSFGQRSA-N 0 0 629.589 0.091 1 0 KCAFRN COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000028709847 561950816 /nfs/dbraw/zinc/95/08/16/561950816.db2.gz GMUBZTADBNZTNQ-FEWINLQBSA-N 0 0 629.589 0.091 1 0 KCAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000028709849 561950778 /nfs/dbraw/zinc/95/07/78/561950778.db2.gz GMUBZTADBNZTNQ-HXOCQQPTSA-N 0 0 629.589 0.091 1 0 KCAFRN COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709858 561950801 /nfs/dbraw/zinc/95/08/01/561950801.db2.gz NEMMILMMXATADL-DHDRZCMSSA-N 0 0 664.034 0.744 1 0 KCAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709860 561950806 /nfs/dbraw/zinc/95/08/06/561950806.db2.gz NEMMILMMXATADL-BLAOIXECSA-N 0 0 664.034 0.744 1 0 KCAFRN COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709861 561950799 /nfs/dbraw/zinc/95/07/99/561950799.db2.gz NEMMILMMXATADL-KFWDGVHVSA-N 0 0 664.034 0.744 1 0 KCAFRN COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2nc(N)nc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709864 561950783 /nfs/dbraw/zinc/95/07/83/561950783.db2.gz FTJIUGMXASRMAI-PCYYWMQZSA-N 0 0 679.049 0.326 1 0 KCAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2nc(N)nc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709866 561950785 /nfs/dbraw/zinc/95/07/85/561950785.db2.gz FTJIUGMXASRMAI-ZXQRGGCNSA-N 0 0 679.049 0.326 1 0 KCAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c2nc(N)nc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709868 561950794 /nfs/dbraw/zinc/95/07/94/561950794.db2.gz FTJIUGMXASRMAI-UOTFAXCLSA-N 0 0 679.049 0.326 1 0 KCAFRN COC(=O)CN[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709879 561950813 /nfs/dbraw/zinc/95/08/13/561950813.db2.gz IQAYGWROHPKREH-ZCPBNOAPSA-N 0 0 650.007 0.356 1 0 KCAFRN COC(=O)CN[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709881 561950805 /nfs/dbraw/zinc/95/08/05/561950805.db2.gz IQAYGWROHPKREH-ZGFYYTSDSA-N 0 0 650.007 0.356 1 0 KCAFRN COC(=O)C(C)(C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2nc(N)nc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709947 561950880 /nfs/dbraw/zinc/95/08/80/561950880.db2.gz AHWHLGHRTHWGFP-PWJVAAAESA-N 0 0 693.076 0.717 1 0 KCAFRN COC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c2nc(N)nc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000028709949 561950848 /nfs/dbraw/zinc/95/08/48/561950848.db2.gz AHWHLGHRTHWGFP-LIKIELBSSA-N 0 0 693.076 0.717 1 0 KCAFRN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@H]2C[NH2+][C@H](CNc3ccccn3)C2)C(=O)[O-])c(C)c1 ZINC000028710160 561950987 /nfs/dbraw/zinc/95/09/87/561950987.db2.gz QHCIXBBIFMPYIS-ZCNNSNEGSA-N 0 0 519.624 0.714 1 0 KCAFRN CC(C)(C)OC(=O)N1CCN(c2nc(N(CCO)CCO)nc3c2nc(N(CCO)CCO)nc3N2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000028710618 561951596 /nfs/dbraw/zinc/95/15/96/561951596.db2.gz BUMXXHLAFAUMLK-UHFFFAOYSA-N 0 0 706.846 0.116 1 0 KCAFRN CC(C)CCNc1nc(N(CCO)CCO)nc2c(NCCC(C)C)nc(N(CCO)CCO)nc12 ZINC000028710660 561951620 /nfs/dbraw/zinc/95/16/20/561951620.db2.gz ORRUMOVCSSNPRA-UHFFFAOYSA-N 0 0 508.668 0.918 1 0 KCAFRN OCCN(CCO)c1nc(NC2CCCC2)c2nc(N(CCO)CCO)nc(NC3CCCC3)c2n1 ZINC000028710672 561951622 /nfs/dbraw/zinc/95/16/22/561951622.db2.gz GZMJMHZPJXZCBZ-UHFFFAOYSA-N 0 0 504.636 0.711 1 0 KCAFRN O=COCCN(CCOC=O)c1nc2c(nc(N(CCOC=O)CCOC=O)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000028710692 561951585 /nfs/dbraw/zinc/95/15/85/561951585.db2.gz BQYYXJQPCJBXLF-UHFFFAOYSA-N 0 0 616.676 0.705 1 0 KCAFRN CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-])C(C)C)C(C)C ZINC000028711173 561951812 /nfs/dbraw/zinc/95/18/12/561951812.db2.gz NBYZXJOPFNNTSO-QOJCPNLVSA-N 0 0 731.892 0.160 1 0 KCAFRN CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000028711175 561951801 /nfs/dbraw/zinc/95/18/01/561951801.db2.gz PNOIHZCNZKBLLY-YQEJDYIASA-N 0 0 664.760 0.553 1 0 KCAFRN C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000028711176 561951794 /nfs/dbraw/zinc/95/17/94/561951794.db2.gz WEGGKZQIJMQCGR-RECQUVTISA-N 0 0 565.627 0.412 1 0 in-man KCAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C ZINC000028711372 561951982 /nfs/dbraw/zinc/95/19/82/561951982.db2.gz NYKMSPLIQXPQED-YPRGYIJTSA-N 0 0 580.638 0.614 1 0 KCAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712648 561953180 /nfs/dbraw/zinc/95/31/80/561953180.db2.gz QYBNWWHUUHSUIU-KFOHHENISA-N 0 0 536.676 0.666 1 0 KCAFRN C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712649 561953178 /nfs/dbraw/zinc/95/31/78/561953178.db2.gz QYBNWWHUUHSUIU-VTPPTGSRSA-N 0 0 536.676 0.666 1 0 KCAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712650 561953162 /nfs/dbraw/zinc/95/31/62/561953162.db2.gz QYBNWWHUUHSUIU-GVLXGFFOSA-N 0 0 536.676 0.666 1 0 KCAFRN C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712651 561953205 /nfs/dbraw/zinc/95/32/05/561953205.db2.gz QYBNWWHUUHSUIU-PDURBABISA-N 0 0 536.676 0.666 1 0 KCAFRN O=C(CN1CC(CNS(=O)(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000028713450 561953960 /nfs/dbraw/zinc/95/39/60/561953960.db2.gz UIYYZKYDLKUXII-SAGWHXFDSA-N 0 0 606.657 0.826 1 0 KCAFRN O=C(CN1CC(CNS(=O)(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000028713451 561953992 /nfs/dbraw/zinc/95/39/92/561953992.db2.gz UIYYZKYDLKUXII-QRQMUESOSA-N 0 0 606.657 0.826 1 0 KCAFRN C[C@@H]1C[C@@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@H](C)C[C@@H]2O)OC3)C(=S)N1 ZINC000028713922 561954181 /nfs/dbraw/zinc/95/41/81/561954181.db2.gz WULCBMNDBXHHJU-LVSSIMDASA-N 0 0 532.729 0.853 1 0 KCAFRN C[C@@H]1C[C@H](O)N(CCCC2OCC3(COC(CCCN4C(=S)N[C@@H](C)C[C@H]4O)OC3)CO2)C(=S)N1 ZINC000028713923 561954248 /nfs/dbraw/zinc/95/42/48/561954248.db2.gz WULCBMNDBXHHJU-OOMWXAPMSA-N 0 0 532.729 0.853 1 0 KCAFRN C[C@@H]1C[C@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@H](C)C[C@@H]2O)OC3)C(=S)N1 ZINC000028713924 561954227 /nfs/dbraw/zinc/95/42/27/561954227.db2.gz WULCBMNDBXHHJU-ZRDZJNRTSA-N 0 0 532.729 0.853 1 0 KCAFRN C[C@@H]1C[C@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@@H](C)C[C@@H]2O)OC3)C(=S)N1 ZINC000028713925 561954200 /nfs/dbraw/zinc/95/42/00/561954200.db2.gz WULCBMNDBXHHJU-UIQFHDEHSA-N 0 0 532.729 0.853 1 0 KCAFRN CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(O)[C@]13OC(C)(C)[C@H](C(=O)[C@H]2OC(C)=O)[C@H]3OC(C)=O ZINC000028714514 561955248 /nfs/dbraw/zinc/95/52/48/561955248.db2.gz HNMUJSYNSSRGMA-FVFUAGQESA-N 0 0 662.641 0.999 1 0 KCAFRN NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)c1cccc2c1CCCC2)C(=O)N(CC(=O)[O-])C[C@@H]1CCCO1 ZINC000028755756 561955662 /nfs/dbraw/zinc/95/56/62/561955662.db2.gz VYXFYRFGRSDNFA-PKOBYXMFSA-N 0 0 509.629 0.568 1 0 KCAFRN NC(=[NH2+])NCCC[C@H](NS(=O)(=O)c1cccc2c1CCCC2)C(=O)N(CC(=O)[O-])C[C@@H]1CCCO1 ZINC000028755758 561955679 /nfs/dbraw/zinc/95/56/79/561955679.db2.gz VYXFYRFGRSDNFA-HKUYNNGSSA-N 0 0 509.629 0.568 1 0 KCAFRN NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N(CC(=O)[O-])C[C@@H]1CCCO1 ZINC000028756894 561956648 /nfs/dbraw/zinc/95/66/48/561956648.db2.gz VIRVUMPNOYKZHO-PKOBYXMFSA-N 0 0 505.597 0.842 1 0 KCAFRN NC(=[NH2+])NCCC[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N(CC(=O)[O-])C[C@@H]1CCCO1 ZINC000028756896 561956558 /nfs/dbraw/zinc/95/65/58/561956558.db2.gz VIRVUMPNOYKZHO-HKUYNNGSSA-N 0 0 505.597 0.842 1 0 KCAFRN CCNC(=O)CNC(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000028757854 561956918 /nfs/dbraw/zinc/95/69/18/561956918.db2.gz VVVQOYXKOOPULV-OAQYLSRUSA-N 0 0 568.581 0.985 1 0 KCAFRN CCNC(=O)CNC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000028757856 561956922 /nfs/dbraw/zinc/95/69/22/561956922.db2.gz VVVQOYXKOOPULV-NRFANRHFSA-N 0 0 568.581 0.985 1 0 KCAFRN Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(N)=O)c1 ZINC000028758031 561957151 /nfs/dbraw/zinc/95/71/51/561957151.db2.gz DGAWUNPWOXJNAH-IBGZPJMESA-N 0 0 540.527 0.334 1 0 KCAFRN Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(N)=O)c1 ZINC000028758033 561957132 /nfs/dbraw/zinc/95/71/32/561957132.db2.gz DGAWUNPWOXJNAH-LJQANCHMSA-N 0 0 540.527 0.334 1 0 KCAFRN CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O ZINC000028765607 561959558 /nfs/dbraw/zinc/95/95/58/561959558.db2.gz XFYRCCUAVFBLHR-LLQHYSMESA-N 0 0 723.897 0.438 1 0 KCAFRN CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCC(=O)N1)C(N)=O ZINC000028766277 561959721 /nfs/dbraw/zinc/95/97/21/561959721.db2.gz ZMAREHIRQBROPE-MJXUZWQSSA-N 0 0 723.897 0.295 1 0 KCAFRN O=C(NCc1ccccc1)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N[C@H]3CCCO3)n2)c1 ZINC000028817627 561964970 /nfs/dbraw/zinc/96/49/70/561964970.db2.gz HUBYSDJAVMTPID-BNCYDMKUSA-N 0 0 536.549 0.102 1 0 KCAFRN O=C(NCc1ccc(F)cc1)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N[C@H]3CCCO3)n2)c1 ZINC000028817633 561964972 /nfs/dbraw/zinc/96/49/72/561964972.db2.gz PLHMVORQBRPVOS-BNCYDMKUSA-N 0 0 554.539 0.241 1 0 KCAFRN O=C(NCc1ccc(Cl)cc1)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N[C@H]3CCCO3)n2)c1 ZINC000028817636 561964986 /nfs/dbraw/zinc/96/49/86/561964986.db2.gz OHRYHPLEBPUQQU-BNCYDMKUSA-N 0 0 570.994 0.755 1 0 KCAFRN CCOC(=O)c1ccc(CNC(=O)c2cnn(-c3nc4c(ncn4[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(N[C@H]4CCCO4)n3)c2)cc1 ZINC000028817638 561965041 /nfs/dbraw/zinc/96/50/41/561965041.db2.gz NZSNQQHXVRYBPM-QVCZLDJNSA-N 0 0 608.612 0.279 1 0 KCAFRN OCc1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Nc3ccc(C(F)(F)F)cc3)n2)c1 ZINC000028817680 561965018 /nfs/dbraw/zinc/96/50/18/561965018.db2.gz HOXSBAHBHXSZAI-NVQRDWNXSA-N 0 0 507.429 0.878 1 0 KCAFRN CCNC(=O)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Nc3ccc4ccccc4n3)n2)c1 ZINC000028817747 561965024 /nfs/dbraw/zinc/96/50/24/561965024.db2.gz JHKPUCDPSAIDJZ-UFRIGAJXSA-N 0 0 531.533 0.665 1 0 KCAFRN CC1(C)O[C@@H]2CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000028818625 561965361 /nfs/dbraw/zinc/96/53/61/561965361.db2.gz QLBNWGYCFZRBTF-VWXURSGXSA-N 0 0 501.627 0.739 1 0 KCAFRN CC(C)OC(=O)OCO[P@@]1(=O)O[C@H]2O[C@@H](n3cnc4c3ncnc4N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]2O1 ZINC000028821133 561966170 /nfs/dbraw/zinc/96/61/70/561966170.db2.gz YGZJWDYNKRITIM-YSOICCKXSA-N 0 0 552.459 0.392 1 0 KCAFRN CC(C)OC(=O)OCO[P@]1(=O)O[C@H]2O[C@@H](n3cnc4c3ncnc4N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]2O1 ZINC000028821135 561966192 /nfs/dbraw/zinc/96/61/92/561966192.db2.gz YGZJWDYNKRITIM-DKLHXUQKSA-N 0 0 552.459 0.392 1 0 KCAFRN CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@@H]2O[P@@](=O)(OCOC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821136 561966240 /nfs/dbraw/zinc/96/62/40/561966240.db2.gz HVSLVYRUYWVEQM-WSCHRIKDSA-N 0 0 550.487 0.420 1 0 KCAFRN CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@@H]2O[P@](=O)(OCOC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821137 561966247 /nfs/dbraw/zinc/96/62/47/561966247.db2.gz HVSLVYRUYWVEQM-GHKPWXAHSA-N 0 0 550.487 0.420 1 0 KCAFRN CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2O[P@@](=O)(OCOC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821149 561966251 /nfs/dbraw/zinc/96/62/51/561966251.db2.gz MDAIXPAHUYGUCV-KOLCCZRUSA-N 0 0 565.502 0.002 1 0 KCAFRN CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2O[P@](=O)(OCOC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821150 561966255 /nfs/dbraw/zinc/96/62/55/561966255.db2.gz MDAIXPAHUYGUCV-TZXQMODPSA-N 0 0 565.502 0.002 1 0 KCAFRN CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2O[P@@](=O)(OCCSC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821152 561966216 /nfs/dbraw/zinc/96/62/16/561966216.db2.gz VYUQSXGWJYQADG-AZRWKLDGSA-N 0 0 595.597 0.761 1 0 KCAFRN CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2O[P@](=O)(OCCSC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821154 561966249 /nfs/dbraw/zinc/96/62/49/561966249.db2.gz VYUQSXGWJYQADG-BKGKXYMUSA-N 0 0 595.597 0.761 1 0 KCAFRN CCCOC(C)(C)C(=O)SCCO[P@@]1(=O)O[C@H]2O[C@@H](n3cnc4c3nc(N)nc4N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]2O1 ZINC000028821156 561966214 /nfs/dbraw/zinc/96/62/14/561966214.db2.gz GNZIGJYMSIRTFI-GKEYMSSQSA-N 0 0 639.650 0.920 1 0 KCAFRN CCCOC(C)(C)C(=O)SCCO[P@]1(=O)O[C@H]2O[C@@H](n3cnc4c3nc(N)nc4N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]2O1 ZINC000028821157 561966262 /nfs/dbraw/zinc/96/62/62/561966262.db2.gz GNZIGJYMSIRTFI-UMRFDYIPSA-N 0 0 639.650 0.920 1 0 KCAFRN CC(=O)NC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O ZINC000028823447 561968076 /nfs/dbraw/zinc/96/80/76/561968076.db2.gz OXANEHULCAYVJH-CMTIAEDTSA-N 0 0 567.687 0.796 1 0 KCAFRN CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C ZINC000028824609 561969755 /nfs/dbraw/zinc/96/97/55/561969755.db2.gz JQGRQEJSWFZWOD-IDAOPYDCSA-N 0 0 625.764 0.674 1 0 KCAFRN CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C ZINC000028824610 561969754 /nfs/dbraw/zinc/96/97/54/561969754.db2.gz KIZUZFOIPSGEGW-FJKQJCGTSA-N 0 0 659.781 0.871 1 0 KCAFRN CNC(=O)[C@@]12CO[C@@H]([C@H](n3cnc4c3ncnc4NCc3cccc(I)c3)O1)[C@@H]2O ZINC000028864992 561973377 /nfs/dbraw/zinc/97/33/77/561973377.db2.gz UGIIBMBGKBEFDF-AHMDFLBRSA-N 0 0 522.303 0.816 1 0 KCAFRN CC(C)(C)OC(=O)NCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C=CBr)c(=O)[nH]c1=O ZINC000028874011 561975022 /nfs/dbraw/zinc/97/50/22/561975022.db2.gz MQFTYOSSTNGEII-LKFLUANLSA-N 0 0 534.360 0.370 1 0 KCAFRN Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)[O-])C(=O)NCc2ccccc2)cc1 ZINC000028890521 561978187 /nfs/dbraw/zinc/97/81/87/561978187.db2.gz MSQLFXAZWBPSHR-KMDXXIMOSA-N 0 0 629.740 0.172 1 0 KCAFRN Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)[O-])C(=O)NCc2ccccc2)cc1 ZINC000028890531 561978231 /nfs/dbraw/zinc/97/82/31/561978231.db2.gz MSQLFXAZWBPSHR-HJOGWXRNSA-N 0 0 629.740 0.172 1 0 KCAFRN Cc1cc(C(N)=O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000028893362 561978501 /nfs/dbraw/zinc/97/85/01/561978501.db2.gz MNNRFUWQCDJULI-CGIBELHQSA-N 0 0 624.739 0.236 1 0 in-vivo KCAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc2nc(N)sc2c1)C(=O)[O-] ZINC000028893367 561978520 /nfs/dbraw/zinc/97/85/20/561978520.db2.gz VLIQMZUUPDOVAM-NWZJSZKRSA-N 0 0 625.752 0.712 1 0 in-vivo KCAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc2nc(N)sc2c1)C(=O)[O-] ZINC000028893410 561978673 /nfs/dbraw/zinc/97/86/73/561978673.db2.gz AHRIYJIWFATUOS-BVSLBCMMSA-N 0 0 611.725 0.324 1 0 in-vivo KCAFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc2nc(N)sc2c1)C(=O)[O-] ZINC000028893765 561978687 /nfs/dbraw/zinc/97/86/87/561978687.db2.gz NQZMBRNFTRPOCP-PWZKMPOXSA-N 0 0 643.792 0.419 1 0 in-vivo KCAFRN COC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O ZINC000028894557 561978778 /nfs/dbraw/zinc/97/87/78/561978778.db2.gz HCTDCXATPFTQBT-HOTGVXAUSA-N 0 0 507.540 0.664 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(=O)OC ZINC000028894563 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CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000029399762 562019516 /nfs/dbraw/zinc/01/95/16/562019516.db2.gz NNURVGMTUXZNGM-JGSJVDHVSA-N 0 0 670.764 0.419 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000029399773 562019451 /nfs/dbraw/zinc/01/94/51/562019451.db2.gz AOFIIRBNRCTWMC-QSFSQKMHSA-N 0 0 656.737 0.028 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029400210 562019552 /nfs/dbraw/zinc/01/95/52/562019552.db2.gz CTTBEJMRCQBNLM-BQSWGBOTSA-N 0 0 577.679 0.827 1 0 KCAFRN CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)[O-] ZINC000029400216 562019560 /nfs/dbraw/zinc/01/95/60/562019560.db2.gz CTTBEJMRCQBNLM-XNQPPGSRSA-N 0 0 577.679 0.827 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)NCCCC(=O)N[C@@H](CC)C(=O)[O-] ZINC000029401460 562019750 /nfs/dbraw/zinc/01/97/50/562019750.db2.gz HWIYZIYQEBEFKX-ZPDADZDASA-N 0 0 565.668 0.732 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029401831 562019910 /nfs/dbraw/zinc/01/99/10/562019910.db2.gz QAYOWCIADNTJRC-BTAJCFKJSA-N 0 0 565.668 0.730 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)[O-])C(C)C ZINC000029401848 562019867 /nfs/dbraw/zinc/01/98/67/562019867.db2.gz JSAIBUXBCSNYBU-GMUQOAAYSA-N 0 0 579.695 0.976 1 0 KCAFRN CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1 ZINC000029403248 562020158 /nfs/dbraw/zinc/02/01/58/562020158.db2.gz QIZJJPPKMBIHOW-GSLIJJQTSA-N 0 0 574.700 0.955 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029404292 562020268 /nfs/dbraw/zinc/02/02/68/562020268.db2.gz MKAHNNBEFVQWJB-UWMFPGJHSA-N 0 0 617.704 0.286 1 0 KCAFRN COC(=O)[C@H](Cn1ccc2ccccc21)NC(=O)[C@H](CC(=O)[O-])N1CC[C@H](NC(=O)Cc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000029404564 562020451 /nfs/dbraw/zinc/02/04/51/562020451.db2.gz YWTDPHKOGLCAIU-FUDKSRODSA-N 0 0 576.610 0.386 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029404573 562020418 /nfs/dbraw/zinc/02/04/18/562020418.db2.gz NMYKDGQBXWEPIN-QNVNORHNSA-N 0 0 551.641 0.340 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029405219 562020593 /nfs/dbraw/zinc/02/05/93/562020593.db2.gz ZYPIJXBJDPJPEO-QNVNORHNSA-N 0 0 551.641 0.340 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000029405691 562020558 /nfs/dbraw/zinc/02/05/58/562020558.db2.gz XWCSIGQZHJLAFA-ZFBDNBDMSA-N 0 0 643.738 0.534 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029406019 562020700 /nfs/dbraw/zinc/02/07/00/562020700.db2.gz UWSRIBNTOBWNKC-GMUQOAAYSA-N 0 0 579.695 0.976 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000029406314 562020636 /nfs/dbraw/zinc/02/06/36/562020636.db2.gz YEPVKQKINOHPFV-DQMQTHDISA-N 0 0 629.711 0.145 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407358 562020908 /nfs/dbraw/zinc/02/09/08/562020908.db2.gz BMKUKSXDVWGTDK-BQSWGBOTSA-N 0 0 577.679 0.827 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000029407525 562020904 /nfs/dbraw/zinc/02/09/04/562020904.db2.gz MHWKVPDWVONOAC-NPZLAWLJSA-N 0 0 599.685 0.784 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408022 562021061 /nfs/dbraw/zinc/02/10/61/562021061.db2.gz DIYAJKVRYNUFBW-BTAJCFKJSA-N 0 0 595.719 0.737 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@H](C)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408193 562021053 /nfs/dbraw/zinc/02/10/53/562021053.db2.gz NMYKDGQBXWEPIN-FNNXOSRLSA-N 0 0 551.641 0.340 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408479 562021272 /nfs/dbraw/zinc/02/12/72/562021272.db2.gz MBMLUVYLZDOAIG-UWMFPGJHSA-N 0 0 617.704 0.286 1 0 KCAFRN CC1(C)NC(=N)NC(=N)N1c1ccc2c(c1)S(=O)(=O)c1cc(N3C(=N)NC(=N)NC3(C)C)ccc1C2 ZINC000029467393 562024697 /nfs/dbraw/zinc/02/46/97/562024697.db2.gz NCOBGRDKEMLUML-UHFFFAOYSA-N 0 0 508.612 0.795 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029469208 562025175 /nfs/dbraw/zinc/02/51/75/562025175.db2.gz RVVXIJWHRYASFG-ASHRYJKQSA-N 0 0 575.707 0.904 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)C)C(=O)NCc1ccccc1 ZINC000029469330 562025201 /nfs/dbraw/zinc/02/52/01/562025201.db2.gz YSGBSPUVCXMOQY-NTHTWLDHSA-N 0 0 694.834 0.511 1 0 KCAFRN CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1CC(=O)N(c2ccc(C(=O)c3ccccc3)cc2)C1=O ZINC000029470141 562025413 /nfs/dbraw/zinc/02/54/13/562025413.db2.gz QYCUEUJLSMEGMN-BOFXEAQWSA-N 0 0 514.556 0.226 1 0 KCAFRN CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1S[C@@H]1CC(=O)N(c2ccc(C(=O)c3ccccc3)cc2)C1=O ZINC000029470150 562025389 /nfs/dbraw/zinc/02/53/89/562025389.db2.gz QYCUEUJLSMEGMN-FOLNRKGCSA-N 0 0 514.556 0.226 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCCc1ccccc1 ZINC000029470361 562025391 /nfs/dbraw/zinc/02/53/91/562025391.db2.gz 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KCAFRN Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCO)nc(NCCO)n4)cc3)n2)c1 ZINC000049679629 562668899 /nfs/dbraw/zinc/66/88/99/562668899.db2.gz FCFCOMKKVQHEHZ-UHFFFAOYSA-N 0 0 577.654 0.993 1 0 KCAFRN NC(=[NH2+])NCCC[C@@H]1NC(=O)C[C@H](CO)NC(=O)[C@H](Cc2cccc3ccccc32)NC(=O)[C@H](CCCCCC(=O)[O-])NC1=O ZINC000049694398 562669275 /nfs/dbraw/zinc/66/92/75/562669275.db2.gz VKJMMIZSIGSBNE-VZVHPENPSA-N 0 0 625.727 0.016 1 0 KCAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-] ZINC000049694418 562669303 /nfs/dbraw/zinc/66/93/03/562669303.db2.gz GNLMVORRPLCVRP-GSOWEQMBSA-N 0 0 686.832 0.203 1 0 KCAFRN CCN(C(=O)OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000049694633 562669568 /nfs/dbraw/zinc/66/95/68/562669568.db2.gz RFISBOUXKIOATP-NGZCFLSTSA-N 0 0 532.531 0.246 1 0 KCAFRN COc1cc([C@@H]2OC[C@H]3[C@H](c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@@H]23)ccc1O 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endogenous,in-man KCAFRN COC(=O)CC(=O)OC[C@@H]1O[C@H](Oc2cc(=O)c3c(O)c(-c4ccc(OC)cc4)coc-3c2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100773944 571818898 /nfs/dbraw/zinc/81/88/98/571818898.db2.gz QYBKKYHYZHUTOL-HHIKBFIBSA-N 0 0 546.481 0.467 1 0 endogenous,in-man KCAFRN COC(=O)CC(=O)OC[C@H]1O[C@H](Oc2cc(=O)c3c(O)c(-c4ccc(OC)cc4)coc-3c2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100773946 571818973 /nfs/dbraw/zinc/81/89/73/571818973.db2.gz QYBKKYHYZHUTOL-JXDGIWJSSA-N 0 0 546.481 0.467 1 0 endogenous,in-man KCAFRN C[C@@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@@H](C=CC5=C[C@@H](O)CC(=O)[C@]54C)[C@@]45O[C@]31[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100783393 571839935 /nfs/dbraw/zinc/83/99/35/571839935.db2.gz JMNMXSXLYDOMTI-LITVAGDFSA-N 0 0 526.538 0.528 1 0 endogenous,in-man KCAFRN C[C@]12OC(=O)[C@]3(O)CC[C@@H]4[C@@H](C=CC5=C[C@@H](O)CC(=O)[C@]54C)[C@@]45O[C@@]13[C@@H](C4=O)[C@@]1(C)C[C@@H]2OC(=O)[C@@H]1CO5 ZINC000100783401 571839862 /nfs/dbraw/zinc/83/98/62/571839862.db2.gz JMNMXSXLYDOMTI-ZBKLLJTISA-N 0 0 526.538 0.528 1 0 endogenous,in-man KCAFRN O=C1N=c2cccc(OC[C@@H](O)C[NH2+]C3CCN(c4ccc(C[C@H]5SC(=O)[N-]C5=O)cc4)CC3)c2=N1 ZINC000100878263 562808389 /nfs/dbraw/zinc/80/83/89/562808389.db2.gz CVADJTKHXFHXCN-GHTZIAJQSA-N 0 0 509.588 0.952 1 0 KCAFRN O=C1N=c2cccc(OC[C@@H](O)C[NH2+]C3CCN(c4ccc(C[C@@H]5SC(=O)[N-]C5=O)cc4)CC3)c2=N1 ZINC000100878266 562808363 /nfs/dbraw/zinc/80/83/63/562808363.db2.gz CVADJTKHXFHXCN-RXVVDRJESA-N 0 0 509.588 0.952 1 0 KCAFRN CC(C)CCn1c2ncccc2c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCC[NH3+])ccc3N2)c1=O ZINC000101047076 562808877 /nfs/dbraw/zinc/80/88/77/562808877.db2.gz WOIARNYURGVZHM-UHFFFAOYSA-N 0 0 549.635 0.914 1 0 KCAFRN COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(OC(C)=O)c(OC)c3)[C@@H](O)[C@@H]2O)ccc1OC(C)=O ZINC000101191915 562809760 /nfs/dbraw/zinc/80/97/60/562809760.db2.gz NXGYZDQQMMPLFT-KMTKHVISSA-N 0 0 616.572 0.562 1 0 KCAFRN C[NH2+][C@@H](CS[C@@H]1CC(=O)N(CCOC(=O)CNC(=O)c2cccc(I)c2)C1=O)C(=O)[O-] ZINC000101260070 562810091 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